# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_LJB_1H2O_100K-R
_database_code_depnum_ccdc_archive 'CCDC 1480758'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn, H2 O'
_chemical_formula_sum            'C16 H16 N2 O5 Zn'
_chemical_formula_weight         381.68

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3703(2)
_cell_length_b                   9.2341(2)
_cell_length_c                   11.1634(3)
_cell_angle_alpha                90.4570(10)
_cell_angle_beta                 110.3660(10)
_cell_angle_gamma                100.7520(10)
_cell_volume                     792.21(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7319
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.01

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.819
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3579
_exptl_absorpt_correction_T_max  0.8210
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10622
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.04
_reflns_number_total             3120
_reflns_number_gt                3006
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0265P)²+0.6762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3120
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0560
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.00798(2) 0.652675(19) 0.782020(17) 0.01125(7) Uani 1 1 d . . .
O1 O 0.17278(15) 0.60970(13) 0.94140(11) 0.0157(2) Uani 1 1 d . . .
O3 O 0.11503(16) 0.83320(13) 0.72784(12) 0.0192(3) Uani 1 1 d . . .
O2 O 0.25737(16) 0.52811(14) 0.79016(11) 0.0194(3) Uani 1 1 d . . .
O4 O -0.14355(17) 0.76724(13) 0.57546(12) 0.0209(3) Uani 1 1 d . . .
N2 N -0.16046(18) 0.74213(15) 0.86098(13) 0.0131(3) Uani 1 1 d . . .
N1 N -0.15349(17) 0.45785(15) 0.68631(13) 0.0126(3) Uani 1 1 d . . .
C1 C 0.2793(2) 0.55335(17) 0.90475(16) 0.0144(3) Uani 1 1 d . . .
C5 C -0.1841(2) 0.42650(18) 0.56141(16) 0.0156(3) Uani 1 1 d . . .
H5 H -0.1487 0.5026 0.5138 0.019 Uiso 1 1 calc R . .
C3 C -0.0008(2) 0.85458(18) 0.62294(16) 0.0156(3) Uani 1 1 d . . .
O1W O 0.3624(2) 0.29547(18) 0.69174(15) 0.0408(4) Uani 1 1 d . . .
C4 C 0.0430(2) 0.99078(18) 0.56084(17) 0.0160(3) Uani 1 1 d . . .
H4 H 0.1362 1.0675 0.6102 0.019 Uiso 1 1 calc R . .
C9 C -0.2059(2) 0.34927(19) 0.75138(16) 0.0172(3) Uani 1 1 d . . .
H9 H -0.1868 0.3702 0.8393 0.021 Uiso 1 1 calc R . .
C6 C -0.2650(2) 0.28802(19) 0.49978(16) 0.0160(3) Uani 1 1 d . . .
H6 H -0.2849 0.2706 0.4113 0.019 Uiso 1 1 calc R . .
C13 C -0.3584(2) 0.86996(17) 0.97289(16) 0.0149(3) Uani 1 1 d . . .
C11 C -0.3254(2) 0.75098(18) 0.79312(16) 0.0152(3) Uani 1 1 d . . .
H11 H -0.3747 0.7122 0.7061 0.018 Uiso 1 1 calc R . .
C12 C -0.4262(2) 0.81438(19) 0.84502(16) 0.0166(3) Uani 1 1 d . . .
H12 H -0.5418 0.8200 0.7934 0.020 Uiso 1 1 calc R . .
C14 C -0.1871(2) 0.86174(19) 1.04231(17) 0.0192(4) Uani 1 1 d . . .
H14 H -0.1347 0.8995 1.1296 0.023 Uiso 1 1 calc R . .
C10 C -0.4056(2) 0.02083(18) 0.50272(17) 0.0180(4) Uani 1 1 d . . .
H10A H -0.3396 -0.0521 0.5503 0.022 Uiso 1 1 calc R . .
H10B H -0.4041 0.0164 0.4145 0.022 Uiso 1 1 calc R . .
C2 C 0.4349(2) 0.52297(18) 1.01060(16) 0.0161(3) Uani 1 1 d . . .
H2 H 0.4410 0.5370 1.0966 0.019 Uiso 1 1 calc R . .
C15 C -0.0936(2) 0.79833(19) 0.98358(17) 0.0182(3) Uani 1 1 d . . .
H15 H 0.0237 0.7943 1.0323 0.022 Uiso 1 1 calc R . .
C7 C -0.3173(2) 0.17405(18) 0.56708(16) 0.0156(3) Uani 1 1 d . . .
C16 C -0.4688(2) 0.93313(19) 1.03290(17) 0.0179(4) Uani 1 1 d . . .
H16A H -0.4004 0.9626 1.1246 0.021 Uiso 1 1 calc R . .
H16B H -0.5709 0.8559 1.0277 0.021 Uiso 1 1 calc R . .
C8 C -0.2866(2) 0.20801(19) 0.69573(17) 0.0194(4) Uani 1 1 d . . .
H8 H -0.3212 0.1340 0.7454 0.023 Uiso 1 1 calc R . .
H1W1 H 0.3167 0.3687 0.7187 0.061(9) Uiso 1 1 d R . .
H2W1 H 0.3011 0.2829 0.6059 0.073(10) Uiso 1 1 d 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 1.9935(11) . ?
Zn1 O3 2.0035(12) . ?
Zn1 N1 2.0267(13) . ?
Zn1 N2 2.0623(14) . ?
O1 C1 1.287(2) . ?
O3 C3 1.279(2) . ?
O2 C1 1.241(2) . ?
O4 C3 1.246(2) . ?
N2 C11 1.342(2) . ?
N2 C15 1.343(2) . ?
N1 C9 1.340(2) . ?
N1 C5 1.346(2) . ?
C1 C2 1.497(2) . ?
C5 C6 1.380(2) . ?
C3 C4 1.489(2) . ?
C4 C4 1.327(3) 2_576 ?
C9 C8 1.382(2) . ?
C6 C7 1.390(2) . ?
C13 C14 1.389(2) . ?
C13 C12 1.392(2) . ?
C13 C16 1.506(2) . ?
C11 C12 1.382(2) . ?
C14 C15 1.382(2) . ?
C10 C7 1.513(2) . ?
C10 C10 1.535(3) 2_456 ?
C2 C2 1.333(3) 2_667 ?
C7 C8 1.390(2) . ?
C16 C16 1.525(3) 2_477 ?

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 O3 103.30(5) . . ?
O1 Zn1 N1 108.37(5) . . ?
O3 Zn1 N1 132.64(5) . . ?
O1 Zn1 N2 99.82(5) . . ?
O3 Zn1 N2 101.51(5) . . ?
N1 Zn1 N2 106.62(5) . . ?
C1 O1 Zn1 106.06(10) . . ?
C3 O3 Zn1 102.05(10) . . ?
C11 N2 C15 117.60(14) . . ?
C11 N2 Zn1 122.45(11) . . ?
C15 N2 Zn1 119.92(11) . . ?
C9 N1 C5 117.75(14) . . ?
C9 N1 Zn1 119.42(11) . . ?
C5 N1 Zn1 122.42(11) . . ?
O2 C1 O1 122.86(15) . . ?
O2 C1 C2 121.96(15) . . ?
O1 C1 C2 115.17(14) . . ?
N1 C5 C6 122.55(15) . . ?
O4 C3 O3 122.06(15) . . ?
O4 C3 C4 121.52(15) . . ?
O3 C3 C4 116.42(15) . . ?
C4 C4 C3 122.6(2) 2_576 . ?
N1 C9 C8 122.64(16) . . ?
C5 C6 C7 120.08(15) . . ?
C14 C13 C12 117.17(15) . . ?
C14 C13 C16 121.94(15) . . ?
C12 C13 C16 120.87(15) . . ?
N2 C11 C12 122.50(15) . . ?
C11 C12 C13 120.05(15) . . ?
C15 C14 C13 119.54(16) . . ?
C7 C10 C10 112.06(17) . 2_456 ?
C2 C2 C1 122.8(2) 2_667 . ?
N2 C15 C14 123.12(16) . . ?
C8 C7 C6 116.89(15) . . ?
C8 C7 C10 121.62(15) . . ?
C6 C7 C10 121.48(15) . . ?
C13 C16 C16 112.08(17) . 2_477 ?
C9 C8 C7 120.08(16) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_LJB_1H2O_100K
_database_code_depnum_ccdc_archive 'CCDC 1480759'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn, H2 O'
_chemical_formula_sum            'C16 H16 N2 O5 Zn'
_chemical_formula_weight         381.68

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3664(2)
_cell_length_b                   9.2360(3)
_cell_length_c                   11.1630(3)
_cell_angle_alpha                90.482(2)
_cell_angle_beta                 110.353(2)
_cell_angle_gamma                100.7260(10)
_cell_volume                     792.10(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7210
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.01

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.819
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3578
_exptl_absorpt_correction_T_max  0.8210
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10510
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.04
_reflns_number_total             3121
_reflns_number_gt                3001
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0199P)²+0.7868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3121
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0540
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50796(2) 0.84736(2) 0.718075(17) 0.01152(7) Uani 1 1 d . . .
O1 O 0.32718(15) 0.89028(13) 0.55875(11) 0.0159(2) Uani 1 1 d . . .
O1W O 0.1377(2) 1.20456(18) 0.80852(15) 0.0419(4) Uani 1 1 d . . .
N1 N 0.65331(17) 1.04214(15) 0.81370(13) 0.0125(3) Uani 1 1 d . . .
C1 C 0.2207(2) 0.94657(18) 0.59524(16) 0.0147(3) Uani 1 1 d . . .
O2 O 0.24260(16) 0.97189(14) 0.70978(11) 0.0198(3) Uani 1 1 d . . .
N2 N 0.66037(18) 0.75788(15) 0.63899(13) 0.0132(3) Uani 1 1 d . . .
C2 C 0.0651(2) 0.97702(18) 0.48955(16) 0.0165(3) Uani 1 1 d . . .
H2 H 0.0590 0.9628 0.4036 0.020 Uiso 1 1 calc R . .
O3 O 0.38492(16) 0.66665(14) 0.77224(12) 0.0199(3) Uani 1 1 d . . .
C3 C 0.5006(2) 0.64528(18) 0.87701(16) 0.0159(3) Uani 1 1 d . . .
O4 O 0.64358(17) 0.73291(13) 0.92453(12) 0.0212(3) Uani 1 1 d . . .
C4 C 0.4570(2) 0.50946(19) 0.93922(17) 0.0164(3) Uani 1 1 d . . .
H4 H 0.3635 0.4329 0.8899 0.020 Uiso 1 1 calc R . .
C5 C 0.7060(2) 1.15087(19) 0.74865(16) 0.0173(3) Uani 1 1 d . . .
H5 H 0.6872 1.1300 0.6608 0.021 Uiso 1 1 calc R . .
C6 C 0.7866(2) 1.29201(19) 0.80441(17) 0.0197(4) Uani 1 1 d . . .
H6 H 0.8209 1.3660 0.7547 0.024 Uiso 1 1 calc R . .
C7 C 0.8174(2) 1.32609(19) 0.93303(17) 0.0160(3) Uani 1 1 d . . .
C8 C 0.7651(2) 1.21198(19) 1.00028(16) 0.0163(3) Uani 1 1 d . . .
H8 H 0.7849 1.2293 1.0888 0.020 Uiso 1 1 calc R . .
C9 C 0.6844(2) 1.07360(19) 0.93845(16) 0.0159(3) Uani 1 1 d . . .
H9 H 0.6493 0.9974 0.9861 0.019 Uiso 1 1 calc R . .
C10 C 0.9056(2) 1.47916(19) 0.99721(18) 0.0189(4) Uani 1 1 d . . .
H10A H 0.9039 1.4837 1.0854 0.023 Uiso 1 1 calc R . .
H10B H 0.8396 1.5520 0.9495 0.023 Uiso 1 1 calc R . .
C11 C 0.8255(2) 0.74903(18) 0.70686(16) 0.0156(3) Uani 1 1 d . . .
H11 H 0.8748 0.7879 0.7938 0.019 Uiso 1 1 calc R . .
C12 C 0.9262(2) 0.68558(19) 0.65499(16) 0.0165(3) Uani 1 1 d . . .
H12 H 1.0418 0.6797 0.7066 0.020 Uiso 1 1 calc R . .
C13 C 0.8584(2) 0.63031(18) 0.52721(16) 0.0148(3) Uani 1 1 d . . .
C14 C 0.6871(2) 0.6380(2) 0.45778(17) 0.0194(4) Uani 1 1 d . . .
H14 H 0.6346 0.6000 0.3706 0.023 Uiso 1 1 calc R . .
C15 C 0.5934(2) 0.70165(19) 0.51656(17) 0.0186(4) Uani 1 1 d . . .
H15 H 0.4762 0.7057 0.4679 0.022 Uiso 1 1 calc R . .
C16 C 0.9689(2) 0.56698(19) 0.46695(17) 0.0183(4) Uani 1 1 d . . .
H16A H 1.0712 0.6440 0.4722 0.022 Uiso 1 1 calc R . .
H16B H 0.9005 0.5375 0.3752 0.022 Uiso 1 1 calc R . .
H1W1 H 0.1811 1.1344 0.7832 0.062(9) Uiso 1 1 d R . .
H2W1 H 0.1975 1.2189 0.8999 0.083(11) Uiso 1 1 d 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 1.9930(12) . ?
Zn1 O3 2.0054(12) . ?
Zn1 N1 2.0261(14) . ?
Zn1 N2 2.0618(14) . ?
Zn1 C3 2.5930(17) . ?
O1 C1 1.285(2) . ?
N1 C5 1.342(2) . ?
N1 C9 1.343(2) . ?
C1 O2 1.241(2) . ?
C1 C2 1.497(2) . ?
N2 C15 1.341(2) . ?
N2 C11 1.343(2) . ?
C2 C2 1.329(4) 2_576 ?
O3 C3 1.277(2) . ?
C3 O4 1.248(2) . ?
C3 C4 1.487(2) . ?
C4 C4 1.327(3) 2_667 ?
C5 C6 1.381(2) . ?
C6 C7 1.390(2) . ?
C7 C8 1.392(2) . ?
C7 C10 1.511(2) . ?
C8 C9 1.380(2) . ?
C10 C10 1.534(3) 2_787 ?
C11 C12 1.381(2) . ?
C12 C13 1.391(2) . ?
C13 C14 1.388(2) . ?
C13 C16 1.509(2) . ?
C14 C15 1.383(2) . ?
C16 C16 1.528(3) 2_766 ?

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 O3 103.31(5) . . ?
O1 Zn1 N1 108.34(5) . . ?
O3 Zn1 N1 132.68(5) . . ?
O1 Zn1 N2 99.78(5) . . ?
O3 Zn1 N2 101.46(5) . . ?
N1 Zn1 N2 106.66(5) . . ?
O1 Zn1 C3 132.06(5) . . ?
O3 Zn1 C3 28.79(5) . . ?
N1 Zn1 C3 110.42(5) . . ?
N2 Zn1 C3 95.10(5) . . ?
C1 O1 Zn1 106.11(10) . . ?
C5 N1 C9 117.60(14) . . ?
C5 N1 Zn1 119.49(11) . . ?
C9 N1 Zn1 122.52(11) . . ?
O2 C1 O1 122.82(15) . . ?
O2 C1 C2 121.88(15) . . ?
O1 C1 C2 115.29(15) . . ?
C15 N2 C11 117.61(15) . . ?
C15 N2 Zn1 119.93(11) . . ?
C11 N2 Zn1 122.43(11) . . ?
C2 C2 C1 123.0(2) 2_576 . ?
C3 O3 Zn1 102.07(11) . . ?
O4 C3 O3 121.98(15) . . ?
O4 C3 C4 121.52(15) . . ?
O3 C3 C4 116.50(15) . . ?
O4 C3 Zn1 72.96(9) . . ?
O3 C3 Zn1 49.14(8) . . ?
C4 C3 Zn1 165.07(13) . . ?
C4 C4 C3 122.8(2) 2_667 . ?
N1 C5 C6 122.60(16) . . ?
C5 C6 C7 120.21(16) . . ?
C6 C7 C8 116.78(15) . . ?
C6 C7 C10 121.64(16) . . ?
C8 C7 C10 121.58(16) . . ?
C9 C8 C7 120.03(16) . . ?
N1 C9 C8 122.76(16) . . ?
C7 C10 C10 112.11(18) . 2_787 ?
N2 C11 C12 122.50(15) . . ?
C11 C12 C13 119.98(16) . . ?
C14 C13 C12 117.36(15) . . ?
C14 C13 C16 121.80(15) . . ?
C12 C13 C16 120.84(15) . . ?
C15 C14 C13 119.43(16) . . ?
N2 C15 C14 123.10(16) . . ?
C13 C16 C16 111.87(17) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_LJB_1H2O_120K
_database_code_depnum_ccdc_archive 'CCDC 1480760'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn, H2 O'
_chemical_formula_sum            'C16 H16 N2 O5 Zn'
_chemical_formula_weight         381.68

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3788(2)
_cell_length_b                   9.2243(2)
_cell_length_c                   11.1762(3)
_cell_angle_alpha                90.546(2)
_cell_angle_beta                 110.3970(10)
_cell_angle_gamma                100.5640(10)
_cell_volume                     793.38(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7097
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.04

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.821
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3576
_exptl_absorpt_correction_T_max  0.8212
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10532
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.06
_reflns_number_total             3128
_reflns_number_gt                2996
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0229P)²+0.7230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3128
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.006
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50772(2) 0.84749(2) 0.718256(17) 0.01310(7) Uani 1 1 d . . .
O1 O 0.32696(15) 0.89016(13) 0.55876(11) 0.0183(3) Uani 1 1 d . . .
O1W O 0.1375(2) 1.2045(2) 0.80859(16) 0.0494(5) Uani 1 1 d . . .
N1 N 0.65306(17) 1.04247(15) 0.81372(13) 0.0141(3) Uani 1 1 d . . .
C1 C 0.2206(2) 0.94665(18) 0.59512(16) 0.0166(3) Uani 1 1 d . . .
H1W1 H 0.178(4) 1.128(4) 0.780(3) 0.077(10) Uiso 1 1 d . . .
O2 O 0.24240(16) 0.97174(14) 0.70958(12) 0.0226(3) Uani 1 1 d . . .
N2 N 0.66029(18) 0.75802(15) 0.63932(13) 0.0150(3) Uani 1 1 d . . .
C2 C 0.0649(2) 0.97699(19) 0.48955(17) 0.0183(3) Uani 1 1 d . . .
H2 H 0.0587 0.9627 0.4036 0.022 Uiso 1 1 calc R . .
H2W1 H 0.2044 1.2208 0.8971 0.091(12) Uiso 1 1 d R . .
O3 O 0.38558(16) 0.66656(14) 0.77222(12) 0.0227(3) Uani 1 1 d . . .
C3 C 0.5006(2) 0.64532(19) 0.87698(16) 0.0184(4) Uani 1 1 d . . .
O4 O 0.64298(18) 0.73297(14) 0.92484(12) 0.0245(3) Uani 1 1 d . . .
C4 C 0.4572(2) 0.50936(19) 0.93934(17) 0.0181(3) Uani 1 1 d . . .
H4 H 0.3641 0.4328 0.8900 0.022 Uiso 1 1 calc R . .
C5 C 0.6843(2) 1.07423(19) 0.93826(16) 0.0178(3) Uani 1 1 d . . .
H5 H 0.6490 0.9983 0.9859 0.021 Uiso 1 1 calc R . .
C6 C 0.7655(2) 1.21258(19) 1.00003(16) 0.0184(3) Uani 1 1 d . . .
H6 H 0.7859 1.2300 1.0885 0.022 Uiso 1 1 calc R . .
C7 C 0.8174(2) 1.32637(19) 0.93280(17) 0.0180(3) Uani 1 1 d . . .
C8 C 0.7865(2) 1.2919(2) 0.80440(18) 0.0226(4) Uani 1 1 d . . .
H8 H 0.8212 1.3656 0.7547 0.027 Uiso 1 1 calc R . .
C9 C 0.7054(2) 1.15084(19) 0.74871(17) 0.0199(4) Uani 1 1 d . . .
H9 H 0.6860 1.1298 0.6608 0.024 Uiso 1 1 calc R . .
C10 C 0.9059(2) 1.47952(19) 0.99708(18) 0.0214(4) Uani 1 1 d . . .
H10A H 0.9042 1.4842 1.0852 0.026 Uiso 1 1 calc R . .
H10B H 0.8402 1.5527 0.9494 0.026 Uiso 1 1 calc R . .
C11 C 0.5935(2) 0.7013(2) 0.51706(17) 0.0208(4) Uani 1 1 d . . .
H11 H 0.4761 0.7049 0.4686 0.025 Uiso 1 1 calc R . .
C12 C 0.6870(2) 0.6378(2) 0.45831(17) 0.0221(4) Uani 1 1 d . . .
H12 H 0.6345 0.5998 0.3712 0.026 Uiso 1 1 calc R . .
C13 C 0.8581(2) 0.63004(18) 0.52736(16) 0.0170(3) Uani 1 1 d . . .
C14 C 0.9257(2) 0.68566(19) 0.65509(17) 0.0190(4) Uani 1 1 d . . .
H14 H 1.0412 0.6799 0.7067 0.023 Uiso 1 1 calc R . .
C15 C 0.8251(2) 0.74919(19) 0.70681(16) 0.0177(3) Uani 1 1 d . . .
H15 H 0.8745 0.7883 0.7937 0.021 Uiso 1 1 calc R . .
C16 C 0.9686(2) 0.5670(2) 0.46713(17) 0.0212(4) Uani 1 1 d . . .
H16A H 1.0704 0.6442 0.4724 0.025 Uiso 1 1 calc R . .
H16B H 0.9003 0.5375 0.3755 0.025 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 1.9941(12) . ?
Zn1 O3 2.0049(13) . ?
Zn1 N1 2.0275(14) . ?
Zn1 N2 2.0623(14) . ?
Zn1 C3 2.5931(17) . ?
O1 C1 1.284(2) . ?
N1 C9 1.340(2) . ?
N1 C5 1.342(2) . ?
C1 O2 1.241(2) . ?
C1 C2 1.497(2) . ?
N2 C15 1.341(2) . ?
N2 C11 1.342(2) . ?
C2 C2 1.328(4) 2_576 ?
O3 C3 1.275(2) . ?
C3 O4 1.248(2) . ?
C3 C4 1.489(2) . ?
C4 C4 1.325(4) 2_667 ?
C5 C6 1.380(2) . ?
C6 C7 1.390(2) . ?
C7 C8 1.389(3) . ?
C7 C10 1.512(2) . ?
C8 C9 1.381(2) . ?
C10 C10 1.531(3) 2_787 ?
C11 C12 1.381(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.392(2) . ?
C13 C16 1.508(2) . ?
C14 C15 1.379(2) . ?
C16 C16 1.526(3) 2_766 ?

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 O3 103.30(5) . . ?
O1 Zn1 N1 108.46(5) . . ?
O3 Zn1 N1 132.83(5) . . ?
O1 Zn1 N2 99.69(5) . . ?
O3 Zn1 N2 101.43(5) . . ?
N1 Zn1 N2 106.44(6) . . ?
O1 Zn1 C3 131.97(6) . . ?
O3 Zn1 C3 28.72(5) . . ?
N1 Zn1 C3 110.49(6) . . ?
N2 Zn1 C3 95.20(5) . . ?
C1 O1 Zn1 106.04(10) . . ?
C9 N1 C5 117.59(14) . . ?
C9 N1 Zn1 119.48(11) . . ?
C5 N1 Zn1 122.54(11) . . ?
O2 C1 O1 122.77(15) . . ?
O2 C1 C2 121.88(16) . . ?
O1 C1 C2 115.33(15) . . ?
C15 N2 C11 117.45(15) . . ?
C15 N2 Zn1 122.57(11) . . ?
C11 N2 Zn1 119.95(11) . . ?
C2 C2 C1 123.0(2) 2_576 . ?
C3 O3 Zn1 102.20(11) . . ?
O4 C3 O3 122.01(16) . . ?
O4 C3 C4 121.40(16) . . ?
O3 C3 C4 116.59(16) . . ?
O4 C3 Zn1 73.03(10) . . ?
O3 C3 Zn1 49.09(8) . . ?
C4 C3 Zn1 165.14(13) . . ?
C4 C4 C3 122.8(2) 2_667 . ?
N1 C5 C6 122.78(16) . . ?
C5 C6 C7 120.03(16) . . ?
C8 C7 C6 116.76(16) . . ?
C8 C7 C10 121.72(16) . . ?
C6 C7 C10 121.51(16) . . ?
C9 C8 C7 120.21(16) . . ?
N1 C9 C8 122.62(16) . . ?
C7 C10 C10 112.20(18) . 2_787 ?
N2 C11 C12 123.18(16) . . ?
C11 C12 C13 119.53(16) . . ?
C12 C13 C14 117.16(16) . . ?
C12 C13 C16 121.93(16) . . ?
C14 C13 C16 120.90(16) . . ?
C15 C14 C13 120.04(16) . . ?
N2 C15 C14 122.61(16) . . ?
C13 C16 C16 111.94(18) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.06
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_LJB_1H2O_140K
_database_code_depnum_ccdc_archive 'CCDC 1480761'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn H2 O'
_chemical_formula_sum            'C16 H16 N2 O5 Zn'
_chemical_formula_weight         381.68

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3909(2)
_cell_length_b                   9.2121(2)
_cell_length_c                   11.1901(3)
_cell_angle_alpha                90.620(2)
_cell_angle_beta                 110.447(2)
_cell_angle_gamma                100.3850(10)
_cell_volume                     794.64(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    6989
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.05

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.823
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3573
_exptl_absorpt_correction_T_max  0.8215
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10570
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.05
_reflns_number_total             3131
_reflns_number_gt                2983
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0250P)²+0.7606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3131
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50744(2) 0.84763(2) 0.718460(18) 0.01475(7) Uani 1 1 d . . .
O1 O 0.32688(16) 0.89019(14) 0.55889(12) 0.0203(3) Uani 1 1 d . . .
O1W O 0.1374(3) 1.2041(2) 0.80881(18) 0.0571(5) Uani 1 1 d . . .
N1 N 0.65266(18) 1.04292(16) 0.81371(14) 0.0157(3) Uani 1 1 d . . .
C1 C 0.2206(2) 0.94675(19) 0.59525(17) 0.0185(4) Uani 1 1 d . . .
H1W1 H 0.181(5) 1.129(4) 0.781(4) 0.090(12) Uiso 1 1 d . . .
O2 O 0.24239(17) 0.97161(16) 0.70950(12) 0.0253(3) Uani 1 1 d . . .
N2 N 0.66016(19) 0.75803(16) 0.63956(14) 0.0169(3) Uani 1 1 d . . .
C2 C 0.0648(2) 0.9769(2) 0.48978(18) 0.0202(4) Uani 1 1 d . . .
H2 H 0.0586 0.9622 0.4040 0.024 Uiso 1 1 calc R . .
H2W1 H 0.2028 1.2210 0.8981 0.108(14) Uiso 1 1 d R . .
O3 O 0.38620(18) 0.66640(15) 0.77236(13) 0.0257(3) Uani 1 1 d . . .
C3 C 0.5008(2) 0.6455(2) 0.87719(17) 0.0207(4) Uani 1 1 d . . .
O4 O 0.64254(19) 0.73312(15) 0.92520(13) 0.0282(3) Uani 1 1 d . . .
C4 C 0.4574(2) 0.5095(2) 0.93944(18) 0.0206(4) Uani 1 1 d . . .
H4 H 0.3645 0.4330 0.8900 0.025 Uiso 1 1 calc R . .
C5 C 0.6842(2) 1.0748(2) 0.93801(17) 0.0200(4) Uani 1 1 d . . .
H5 H 0.6491 0.9991 0.9857 0.024 Uiso 1 1 calc R . .
C6 C 0.7656(2) 1.2133(2) 0.99961(17) 0.0212(4) Uani 1 1 d . . .
H6 H 0.7861 1.2310 1.0880 0.025 Uiso 1 1 calc R . .
C7 C 0.8176(2) 1.3266(2) 0.93242(18) 0.0205(4) Uani 1 1 d . . .
C8 C 0.7864(3) 1.2920(2) 0.80440(19) 0.0260(4) Uani 1 1 d . . .
H8 H 0.8210 1.3655 0.7547 0.031 Uiso 1 1 calc R . .
C9 C 0.7051(2) 1.1508(2) 0.74873(18) 0.0224(4) Uani 1 1 d . . .
H9 H 0.6857 1.1295 0.6609 0.027 Uiso 1 1 calc R . .
C10 C 0.9058(2) 1.4799(2) 0.9971(2) 0.0247(4) Uani 1 1 d . . .
H10A H 0.9042 1.4846 1.0851 0.030 Uiso 1 1 calc R . .
H10B H 0.8405 1.5534 0.9496 0.030 Uiso 1 1 calc R . .
C11 C 0.5936(2) 0.7012(2) 0.51765(18) 0.0237(4) Uani 1 1 d . . .
H11 H 0.4764 0.7049 0.4692 0.028 Uiso 1 1 calc R . .
C12 C 0.6870(3) 0.6375(2) 0.45891(18) 0.0249(4) Uani 1 1 d . . .
H12 H 0.6344 0.5992 0.3719 0.030 Uiso 1 1 calc R . .
C13 C 0.8577(2) 0.62982(19) 0.52768(18) 0.0197(4) Uani 1 1 d . . .
C14 C 0.9254(2) 0.6858(2) 0.65524(18) 0.0213(4) Uani 1 1 d . . .
H14 H 1.0409 0.6802 0.7067 0.026 Uiso 1 1 calc R . .
C15 C 0.8248(2) 0.7495(2) 0.70679(17) 0.0198(4) Uani 1 1 d . . .
H15 H 0.8743 0.7889 0.7935 0.024 Uiso 1 1 calc R . .
C16 C 0.9681(3) 0.5667(2) 0.46740(19) 0.0245(4) Uani 1 1 d . . .
H16A H 1.0693 0.6442 0.4724 0.029 Uiso 1 1 calc R . .
H16B H 0.8997 0.5372 0.3758 0.029 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 1.9942(12) . ?
Zn1 O3 2.0061(14) . ?
Zn1 N1 2.0293(14) . ?
Zn1 N2 2.0638(15) . ?
Zn1 C3 2.5941(18) . ?
O1 C1 1.284(2) . ?
N1 C9 1.339(2) . ?
N1 C5 1.341(2) . ?
C1 O2 1.239(2) . ?
C1 C2 1.496(2) . ?
N2 C11 1.339(2) . ?
N2 C15 1.340(2) . ?
C2 C2 1.325(4) 2_576 ?
O3 C3 1.273(2) . ?
C3 O4 1.246(2) . ?
C3 C4 1.489(3) . ?
C4 C4 1.323(4) 2_667 ?
C5 C6 1.381(3) . ?
C6 C7 1.389(3) . ?
C7 C8 1.386(3) . ?
C7 C10 1.514(2) . ?
C8 C9 1.382(3) . ?
C10 C10 1.534(4) 2_787 ?
C11 C12 1.381(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.392(3) . ?
C13 C16 1.508(2) . ?
C14 C15 1.378(3) . ?
C16 C16 1.521(4) 2_766 ?

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 O3 103.36(5) . . ?
O1 Zn1 N1 108.50(6) . . ?
O3 Zn1 N1 132.96(6) . . ?
O1 Zn1 N2 99.58(5) . . ?
O3 Zn1 N2 101.40(6) . . ?
N1 Zn1 N2 106.27(6) . . ?
O1 Zn1 C3 131.98(6) . . ?
O3 Zn1 C3 28.67(6) . . ?
N1 Zn1 C3 110.53(6) . . ?
N2 Zn1 C3 95.30(6) . . ?
C1 O1 Zn1 105.91(11) . . ?
C9 N1 C5 117.64(15) . . ?
C9 N1 Zn1 119.48(12) . . ?
C5 N1 Zn1 122.52(12) . . ?
O2 C1 O1 122.71(16) . . ?
O2 C1 C2 121.97(17) . . ?
O1 C1 C2 115.30(16) . . ?
C11 N2 C15 117.40(16) . . ?
C11 N2 Zn1 119.95(12) . . ?
C15 N2 Zn1 122.61(12) . . ?
C2 C2 C1 123.2(2) 2_576 . ?
C3 O3 Zn1 102.24(12) . . ?
O4 C3 O3 122.08(17) . . ?
O4 C3 C4 121.44(17) . . ?
O3 C3 C4 116.48(17) . . ?
O4 C3 Zn1 73.09(10) . . ?
O3 C3 Zn1 49.09(9) . . ?
C4 C3 Zn1 165.06(14) . . ?
C4 C4 C3 122.9(2) 2_667 . ?
N1 C5 C6 122.72(17) . . ?
C5 C6 C7 120.04(17) . . ?
C8 C7 C6 116.77(17) . . ?
C8 C7 C10 121.98(17) . . ?
C6 C7 C10 121.25(17) . . ?
C9 C8 C7 120.27(18) . . ?
N1 C9 C8 122.54(17) . . ?
C7 C10 C10 111.9(2) . 2_787 ?
N2 C11 C12 123.25(17) . . ?
C11 C12 C13 119.52(17) . . ?
C12 C13 C14 117.15(17) . . ?
C12 C13 C16 121.93(17) . . ?
C14 C13 C16 120.91(17) . . ?
C15 C14 C13 119.99(17) . . ?
N2 C15 C14 122.67(17) . . ?
C13 C16 C16 112.16(19) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.056
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LJB_1H2O_160K
_database_code_depnum_ccdc_archive 'CCDC 1480762'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn, H2 O'
_chemical_formula_sum            'C16 H16 N2 O5 Zn'
_chemical_formula_weight         381.68

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4043(3)
_cell_length_b                   9.1990(3)
_cell_length_c                   11.2066(4)
_cell_angle_alpha                90.703(2)
_cell_angle_beta                 110.501(2)
_cell_angle_gamma                100.187(2)
_cell_volume                     796.14(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    6838
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.05

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.826
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3568
_exptl_absorpt_correction_T_max  0.8230
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10591
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.05
_reflns_number_total             3141
_reflns_number_gt                2993
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0266P)²+0.7062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3141
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50717(3) 0.84779(2) 0.718710(19) 0.01646(7) Uani 1 1 d . . .
O1 O 0.32689(17) 0.89010(15) 0.55896(12) 0.0228(3) Uani 1 1 d . . .
O1W O 0.1373(3) 1.2041(2) 0.80904(19) 0.0660(6) Uani 1 1 d . . .
N1 N 0.65223(19) 1.04324(16) 0.81365(14) 0.0175(3) Uani 1 1 d . . .
C1 C 0.2204(2) 0.9464(2) 0.59511(18) 0.0205(4) Uani 1 1 d . . .
O2 O 0.24217(18) 0.97153(16) 0.70913(13) 0.0288(3) Uani 1 1 d . . .
N2 N 0.65986(19) 0.75801(16) 0.63988(14) 0.0186(3) Uani 1 1 d . . .
C2 C 0.0649(2) 0.9770(2) 0.48977(18) 0.0223(4) Uani 1 1 d . . .
H2 H 0.0589 0.9627 0.4041 0.027 Uiso 1 1 calc R . .
O3 O 0.38695(18) 0.66642(16) 0.77255(14) 0.0289(3) Uani 1 1 d . . .
C3 C 0.5007(3) 0.6454(2) 0.87725(18) 0.0231(4) Uani 1 1 d . . .
O4 O 0.6419(2) 0.73313(15) 0.92569(14) 0.0317(3) Uani 1 1 d . . .
C4 C 0.4577(3) 0.5096(2) 0.93963(19) 0.0232(4) Uani 1 1 d . . .
H4 H 0.3650 0.4331 0.8902 0.028 Uiso 1 1 calc R . .
C5 C 0.6842(2) 1.0756(2) 0.93782(18) 0.0227(4) Uani 1 1 d . . .
H5 H 0.6490 1.0001 0.9855 0.027 Uiso 1 1 calc R . .
C6 C 0.7659(3) 1.2138(2) 0.99920(18) 0.0241(4) Uani 1 1 d . . .
H6 H 0.7867 1.2316 1.0876 0.029 Uiso 1 1 calc R . .
C7 C 0.8178(2) 1.3268(2) 0.93234(19) 0.0233(4) Uani 1 1 d . . .
C8 C 0.7863(3) 1.2921(2) 0.8043(2) 0.0297(4) Uani 1 1 d . . .
H8 H 0.8209 1.3655 0.7547 0.036 Uiso 1 1 calc R . .
C9 C 0.7047(3) 1.1508(2) 0.74869(18) 0.0248(4) Uani 1 1 d . . .
H9 H 0.6851 1.1293 0.6610 0.030 Uiso 1 1 calc R . .
C10 C 0.9063(3) 1.4802(2) 0.9969(2) 0.0283(4) Uani 1 1 d . . .
H10A H 0.9044 1.4852 1.0846 0.034 Uiso 1 1 calc R . .
H10B H 0.8411 1.5539 0.9493 0.034 Uiso 1 1 calc R . .
C11 C 0.8244(2) 0.7498(2) 0.70685(18) 0.0223(4) Uani 1 1 d . . .
H11 H 0.8739 0.7895 0.7934 0.027 Uiso 1 1 calc R . .
C12 C 0.9251(2) 0.6860(2) 0.65522(18) 0.0238(4) Uani 1 1 d . . .
H12 H 1.0406 0.6805 0.7066 0.029 Uiso 1 1 calc R . .
C13 C 0.8574(3) 0.6298(2) 0.52809(18) 0.0220(4) Uani 1 1 d . . .
C14 C 0.6871(3) 0.6372(2) 0.45955(19) 0.0280(4) Uani 1 1 d . . .
H14 H 0.6347 0.5988 0.3727 0.034 Uiso 1 1 calc R . .
C15 C 0.5934(3) 0.7009(2) 0.51815(19) 0.0265(4) Uani 1 1 d . . .
H15 H 0.4762 0.7044 0.4698 0.032 Uiso 1 1 calc R . .
C16 C 0.9681(3) 0.5664(2) 0.46779(19) 0.0275(4) Uani 1 1 d . . .
H16A H 1.0689 0.6440 0.4730 0.033 Uiso 1 1 calc R . .
H16B H 0.8998 0.5370 0.3763 0.033 Uiso 1 1 calc R . .
H2W1 H 0.2033 1.2184 0.8994 0.107(14) Uiso 1 1 d R . .
H1W1 H 0.1782 1.1238 0.7837 0.101(14) Uiso 1 1 d 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 1.9945(13) . ?
Zn1 O3 2.0060(14) . ?
Zn1 N1 2.0298(15) . ?
Zn1 N2 2.0640(15) . ?
Zn1 C3 2.5958(19) . ?
O1 C1 1.283(2) . ?
N1 C9 1.339(2) . ?
N1 C5 1.341(2) . ?
C1 O2 1.238(2) . ?
C1 C2 1.496(3) . ?
N2 C11 1.339(2) . ?
N2 C15 1.339(2) . ?
C2 C2 1.326(4) 2_576 ?
O3 C3 1.270(2) . ?
C3 O4 1.246(2) . ?
C3 C4 1.490(3) . ?
C4 C4 1.321(4) 2_667 ?
C5 C6 1.378(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.387(3) . ?
C7 C10 1.514(3) . ?
C8 C9 1.383(3) . ?
C10 C10 1.529(4) 2_787 ?
C11 C12 1.381(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.382(3) . ?
C13 C16 1.511(3) . ?
C14 C15 1.382(3) . ?
C16 C16 1.512(4) 2_766 ?

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 O3 103.43(6) . . ?
O1 Zn1 N1 108.59(6) . . ?
O3 Zn1 N1 133.08(6) . . ?
O1 Zn1 N2 99.40(6) . . ?
O3 Zn1 N2 101.37(6) . . ?
N1 Zn1 N2 106.09(6) . . ?
O1 Zn1 C3 131.92(6) . . ?
O3 Zn1 C3 28.54(6) . . ?
N1 Zn1 C3 110.64(6) . . ?
N2 Zn1 C3 95.40(6) . . ?
C1 O1 Zn1 105.78(11) . . ?
C9 N1 C5 117.57(16) . . ?
C9 N1 Zn1 119.51(12) . . ?
C5 N1 Zn1 122.58(12) . . ?
O2 C1 O1 122.72(17) . . ?
O2 C1 C2 121.88(17) . . ?
O1 C1 C2 115.38(16) . . ?
C11 N2 C15 117.38(16) . . ?
C11 N2 Zn1 122.64(12) . . ?
C15 N2 Zn1 119.95(13) . . ?
C2 C2 C1 123.2(2) 2_576 . ?
C3 O3 Zn1 102.48(12) . . ?
O4 C3 O3 122.05(17) . . ?
O4 C3 C4 121.30(18) . . ?
O3 C3 C4 116.65(18) . . ?
O4 C3 Zn1 73.17(11) . . ?
O3 C3 Zn1 48.98(9) . . ?
C4 C3 Zn1 165.16(15) . . ?
C4 C4 C3 123.1(2) 2_667 . ?
N1 C5 C6 122.78(17) . . ?
C5 C6 C7 120.16(17) . . ?
C6 C7 C8 116.78(17) . . ?
C6 C7 C10 121.37(18) . . ?
C8 C7 C10 121.84(18) . . ?
C9 C8 C7 120.14(18) . . ?
N1 C9 C8 122.56(18) . . ?
C7 C10 C10 112.2(2) . 2_787 ?
N2 C11 C12 122.69(17) . . ?
C11 C12 C13 119.94(18) . . ?
C14 C13 C12 117.22(17) . . ?
C14 C13 C16 121.95(18) . . ?
C12 C13 C16 120.82(18) . . ?
C13 C14 C15 119.60(18) . . ?
N2 C15 C14 123.16(18) . . ?
C13 C16 C16 112.3(2) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.056
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LJB_1H2O_180K
_database_code_depnum_ccdc_archive 'CCDC 1480763'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn, H2 O'
_chemical_formula_sum            'C16 H16 N2 O5 Zn'
_chemical_formula_weight         381.68

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4179(2)
_cell_length_b                   9.1829(2)
_cell_length_c                   11.2234(3)
_cell_angle_alpha                90.807(2)
_cell_angle_beta                 110.5540(10)
_cell_angle_gamma                99.9510(10)
_cell_volume                     797.49(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6654
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.827
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3570
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10632
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         26.06
_reflns_number_total             3155
_reflns_number_gt                2997
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0311P)²+0.7069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3155
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50686(3) 0.84796(2) 0.71909(2) 0.01827(8) Uani 1 1 d . . .
O1 O 0.32688(18) 0.88991(16) 0.55920(13) 0.0251(3) Uani 1 1 d . . .
O1W O 0.1373(3) 1.2041(3) 0.8093(2) 0.0749(8) Uani 1 1 d . . .
N1 N 0.6519(2) 1.04365(17) 0.81349(15) 0.0195(3) Uani 1 1 d . . .
C1 C 0.2204(2) 0.9466(2) 0.59502(19) 0.0228(4) Uani 1 1 d . . .
H1W1 H 0.184(6) 1.128(5) 0.781(4) 0.109(15) Uiso 1 1 d . . .
O2 O 0.24200(19) 0.97130(18) 0.70893(14) 0.0320(3) Uani 1 1 d . . .
N2 N 0.6599(2) 0.75818(17) 0.64036(15) 0.0208(3) Uani 1 1 d . . .
C2 C 0.0646(3) 0.9765(2) 0.48971(19) 0.0249(4) Uani 1 1 d . . .
H2 H 0.0579 0.9611 0.4041 0.030 Uiso 1 1 calc R . .
H2W1 H 0.1998 1.2154 0.9043 0.137(19) Uiso 1 1 d R . .
O3 O 0.3877(2) 0.66629(17) 0.77255(15) 0.0324(3) Uani 1 1 d . . .
C3 C 0.5008(3) 0.6455(2) 0.87753(19) 0.0256(4) Uani 1 1 d . . .
O4 O 0.6413(2) 0.73329(17) 0.92616(15) 0.0359(4) Uani 1 1 d . . .
C4 C 0.4580(3) 0.5095(2) 0.9398(2) 0.0254(4) Uani 1 1 d . . .
H4 H 0.3659 0.4330 0.8902 0.030 Uiso 1 1 calc R . .
C5 C 0.6844(3) 1.0765(2) 0.93771(19) 0.0251(4) Uani 1 1 d . . .
H5 H 0.6492 1.0013 0.9854 0.030 Uiso 1 1 calc R . .
C6 C 0.7664(3) 1.2146(2) 0.9989(2) 0.0270(4) Uani 1 1 d . . .
H6 H 0.7876 1.2327 1.0872 0.032 Uiso 1 1 calc R . .
C7 C 0.8182(3) 1.3272(2) 0.9319(2) 0.0266(4) Uani 1 1 d . . .
C8 C 0.7861(3) 1.2919(2) 0.8040(2) 0.0331(5) Uani 1 1 d . . .
H8 H 0.8206 1.3650 0.7543 0.040 Uiso 1 1 calc R . .
C9 C 0.7041(3) 1.1508(2) 0.7488(2) 0.0281(4) Uani 1 1 d . . .
H9 H 0.6840 1.1291 0.6611 0.034 Uiso 1 1 calc R . .
C10 C 0.9065(3) 1.4807(2) 0.9965(2) 0.0327(5) Uani 1 1 d . . .
H10A H 0.9041 1.4860 1.0840 0.039 Uiso 1 1 calc R . .
H10B H 0.8419 1.5548 0.9487 0.039 Uiso 1 1 calc R . .
C11 C 0.5933(3) 0.7006(2) 0.5187(2) 0.0296(5) Uani 1 1 d . . .
H11 H 0.4761 0.7037 0.4705 0.035 Uiso 1 1 calc R . .
C12 C 0.6871(3) 0.6370(2) 0.4603(2) 0.0314(5) Uani 1 1 d . . .
H12 H 0.6348 0.5983 0.3736 0.038 Uiso 1 1 calc R . .
C13 C 0.8571(3) 0.6298(2) 0.52853(19) 0.0245(4) Uani 1 1 d . . .
C14 C 0.9247(3) 0.6864(2) 0.6553(2) 0.0272(4) Uani 1 1 d . . .
H14 H 1.0402 0.6812 0.7065 0.033 Uiso 1 1 calc R . .
C15 C 0.8241(3) 0.7502(2) 0.70691(18) 0.0245(4) Uani 1 1 d . . .
H15 H 0.8737 0.7901 0.7933 0.029 Uiso 1 1 calc R . .
C16 C 0.9676(3) 0.5665(2) 0.4680(2) 0.0318(5) Uani 1 1 d . . .
H16A H 1.0677 0.6442 0.4730 0.038 Uiso 1 1 calc R . .
H16B H 0.8992 0.5371 0.3766 0.038 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 1.9940(13) . ?
Zn1 O3 2.0054(15) . ?
Zn1 N1 2.0303(16) . ?
Zn1 N2 2.0654(16) . ?
Zn1 C3 2.597(2) . ?
O1 C1 1.282(2) . ?
N1 C9 1.336(3) . ?
N1 C5 1.342(3) . ?
C1 O2 1.238(2) . ?
C1 C2 1.496(3) . ?
N2 C15 1.337(3) . ?
N2 C11 1.341(3) . ?
C2 C2 1.326(4) 2_576 ?
O3 C3 1.270(3) . ?
C3 O4 1.245(3) . ?
C3 C4 1.491(3) . ?
C4 C4 1.318(4) 2_667 ?
C5 C6 1.377(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.386(3) . ?
C7 C10 1.515(3) . ?
C8 C9 1.381(3) . ?
C10 C10 1.525(4) 2_787 ?
C11 C12 1.381(3) . ?
C12 C13 1.380(3) . ?
C13 C14 1.388(3) . ?
C13 C16 1.511(3) . ?
C14 C15 1.379(3) . ?
C16 C16 1.512(4) 2_766 ?

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 O3 103.42(6) . . ?
O1 Zn1 N1 108.69(6) . . ?
O3 Zn1 N1 133.40(7) . . ?
O1 Zn1 N2 99.22(6) . . ?
O3 Zn1 N2 101.35(6) . . ?
N1 Zn1 N2 105.73(6) . . ?
O1 Zn1 C3 131.87(7) . . ?
O3 Zn1 C3 28.51(7) . . ?
N1 Zn1 C3 110.78(7) . . ?
N2 Zn1 C3 95.57(6) . . ?
C1 O1 Zn1 105.73(12) . . ?
C9 N1 C5 117.47(17) . . ?
C9 N1 Zn1 119.68(13) . . ?
C5 N1 Zn1 122.52(13) . . ?
O2 C1 O1 122.54(18) . . ?
O2 C1 C2 121.99(18) . . ?
O1 C1 C2 115.44(17) . . ?
C15 N2 C11 117.34(17) . . ?
C15 N2 Zn1 122.75(13) . . ?
C11 N2 Zn1 119.88(14) . . ?
C2 C2 C1 123.1(2) 2_576 . ?
C3 O3 Zn1 102.58(13) . . ?
O4 C3 O3 122.02(19) . . ?
O4 C3 C4 121.31(19) . . ?
O3 C3 C4 116.66(19) . . ?
O4 C3 Zn1 73.20(11) . . ?
O3 C3 Zn1 48.91(10) . . ?
C4 C3 Zn1 165.12(16) . . ?
C4 C4 C3 123.1(3) 2_667 . ?
N1 C5 C6 122.78(19) . . ?
C5 C6 C7 120.12(19) . . ?
C6 C7 C8 116.75(19) . . ?
C6 C7 C10 121.20(19) . . ?
C8 C7 C10 122.1(2) . . ?
C9 C8 C7 120.2(2) . . ?
N1 C9 C8 122.70(19) . . ?
C7 C10 C10 112.2(2) . 2_787 ?
N2 C11 C12 123.08(19) . . ?
C13 C12 C11 119.67(19) . . ?
C12 C13 C14 117.17(18) . . ?
C12 C13 C16 121.87(19) . . ?
C14 C13 C16 120.94(19) . . ?
C15 C14 C13 120.00(19) . . ?
N2 C15 C14 122.71(18) . . ?
C13 C16 C16 112.4(2) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.06
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_LJB_1H2O_200K
_database_code_depnum_ccdc_archive 'CCDC 1480764'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn, H2 O'
_chemical_formula_sum            'C16 H16 N2 O5 Zn'
_chemical_formula_weight         381.68

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4318(2)
_cell_length_b                   9.1634(2)
_cell_length_c                   11.2411(3)
_cell_angle_alpha                90.9330(10)
_cell_angle_beta                 110.6020(10)
_cell_angle_gamma                99.6860(10)
_cell_volume                     798.71(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6427
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.06

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.829
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3567
_exptl_absorpt_correction_T_max  0.8247
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10673
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         26.08
_reflns_number_total             3163
_reflns_number_gt                2990
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0333P)²+0.7182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3163
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50647(3) 0.84813(2) 0.71956(2) 0.02044(8) Uani 1 1 d . . .
O1 O 0.32663(19) 0.88988(17) 0.55931(14) 0.0281(3) Uani 1 1 d . . .
O1W O 0.1367(4) 1.2035(3) 0.8100(2) 0.0863(9) Uani 1 1 d . . .
N1 N 0.6513(2) 1.04407(18) 0.81343(15) 0.0215(3) Uani 1 1 d . . .
C1 C 0.2201(3) 0.9464(2) 0.5949(2) 0.0254(4) Uani 1 1 d . . .
H1W1 H 0.187(6) 1.132(5) 0.780(4) 0.115(16) Uiso 1 1 d . . .
O2 O 0.2417(2) 0.97125(19) 0.70868(14) 0.0361(4) Uani 1 1 d . . .
N2 N 0.6597(2) 0.75818(18) 0.64085(16) 0.0228(3) Uani 1 1 d . . .
C2 C 0.0646(3) 0.9766(2) 0.4898(2) 0.0278(4) Uani 1 1 d . . .
H2 H 0.0581 0.9614 0.4043 0.033 Uiso 1 1 calc R . .
O3 O 0.3884(2) 0.66614(19) 0.77280(16) 0.0372(4) Uani 1 1 d . . .
C3 C 0.5009(3) 0.6454(2) 0.8779(2) 0.0289(5) Uani 1 1 d . . .
O4 O 0.6403(2) 0.73351(18) 0.92657(16) 0.0411(4) Uani 1 1 d . . .
C4 C 0.4584(3) 0.5095(2) 0.9398(2) 0.0287(4) Uani 1 1 d . . .
H4 H 0.3669 0.4328 0.8901 0.034 Uiso 1 1 calc R . .
C5 C 0.6845(3) 1.0778(2) 0.9372(2) 0.0279(4) Uani 1 1 d . . .
H5 H 0.6495 1.0030 0.9851 0.034 Uiso 1 1 calc R . .
C6 C 0.7671(3) 1.2159(2) 0.9983(2) 0.0310(5) Uani 1 1 d . . .
H6 H 0.7887 1.2343 1.0866 0.037 Uiso 1 1 calc R . .
C7 C 0.8185(3) 1.3278(2) 0.9314(2) 0.0301(5) Uani 1 1 d . . .
C8 C 0.7857(3) 1.2918(3) 0.8039(2) 0.0381(5) Uani 1 1 d . . .
H8 H 0.8200 1.3646 0.7541 0.046 Uiso 1 1 calc R . .
C9 C 0.7035(3) 1.1507(2) 0.7486(2) 0.0317(5) Uani 1 1 d . . .
H9 H 0.6832 1.1287 0.6611 0.038 Uiso 1 1 calc R . .
C10 C 0.9070(3) 1.4814(3) 0.9962(3) 0.0382(5) Uani 1 1 d . . .
H10A H 0.9042 1.4870 1.0834 0.046 Uiso 1 1 calc R . .
H10B H 0.8430 1.5560 0.9484 0.046 Uiso 1 1 calc R . .
C11 C 0.8237(3) 0.7506(2) 0.70705(19) 0.0274(4) Uani 1 1 d . . .
H11 H 0.8731 0.7908 0.7933 0.033 Uiso 1 1 calc R . .
C12 C 0.9246(3) 0.6870(3) 0.6556(2) 0.0306(5) Uani 1 1 d . . .
H12 H 1.0401 0.6822 0.7067 0.037 Uiso 1 1 calc R . .
C13 C 0.8572(3) 0.6298(2) 0.5291(2) 0.0274(4) Uani 1 1 d . . .
C14 C 0.6871(3) 0.6364(3) 0.4612(2) 0.0353(5) Uani 1 1 d . . .
H14 H 0.6347 0.5972 0.3747 0.042 Uiso 1 1 calc R . .
C15 C 0.5934(3) 0.7002(3) 0.5197(2) 0.0330(5) Uani 1 1 d . . .
H15 H 0.4762 0.7031 0.4716 0.040 Uiso 1 1 calc R . .
C16 C 0.9674(3) 0.5664(3) 0.4683(2) 0.0358(5) Uani 1 1 d . . .
H16A H 0.8988 0.5370 0.3771 0.043 Uiso 1 1 calc R . .
H16B H 1.0669 0.6442 0.4733 0.043 Uiso 1 1 calc R . .
H2W1 H 0.2031 1.2166 0.8998 0.16(2) Uiso 1 1 d 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 1.9965(14) . ?
Zn1 O3 2.0058(16) . ?
Zn1 N1 2.0303(16) . ?
Zn1 N2 2.0665(17) . ?
Zn1 C3 2.600(2) . ?
O1 C1 1.280(3) . ?
N1 C9 1.335(3) . ?
N1 C5 1.339(3) . ?
C1 O2 1.238(3) . ?
C1 C2 1.495(3) . ?
N2 C11 1.334(3) . ?
N2 C15 1.338(3) . ?
C2 C2 1.324(4) 2_576 ?
O3 C3 1.269(3) . ?
C3 O4 1.243(3) . ?
C3 C4 1.489(3) . ?
C4 C4 1.317(4) 2_667 ?
C5 C6 1.377(3) . ?
C6 C7 1.382(3) . ?
C7 C8 1.383(3) . ?
C7 C10 1.517(3) . ?
C8 C9 1.381(3) . ?
C10 C10 1.518(5) 2_787 ?
C11 C12 1.379(3) . ?
C12 C13 1.388(3) . ?
C13 C14 1.380(3) . ?
C13 C16 1.511(3) . ?
C14 C15 1.381(3) . ?
C16 C16 1.505(4) 2_766 ?

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 O3 103.46(7) . . ?
O1 Zn1 N1 108.75(6) . . ?
O3 Zn1 N1 133.66(7) . . ?
O1 Zn1 N2 99.01(6) . . ?
O3 Zn1 N2 101.33(7) . . ?
N1 Zn1 N2 105.42(7) . . ?
O1 Zn1 C3 131.84(7) . . ?
O3 Zn1 C3 28.44(7) . . ?
N1 Zn1 C3 110.93(7) . . ?
N2 Zn1 C3 95.71(7) . . ?
C1 O1 Zn1 105.57(13) . . ?
C9 N1 C5 117.27(18) . . ?
C9 N1 Zn1 119.71(14) . . ?
C5 N1 Zn1 122.71(14) . . ?
O2 C1 O1 122.49(19) . . ?
O2 C1 C2 121.98(19) . . ?
O1 C1 C2 115.51(18) . . ?
C11 N2 C15 117.30(18) . . ?
C11 N2 Zn1 122.80(14) . . ?
C15 N2 Zn1 119.87(14) . . ?
C2 C2 C1 123.2(3) 2_576 . ?
C3 O3 Zn1 102.76(14) . . ?
O4 C3 O3 121.8(2) . . ?
O4 C3 C4 121.5(2) . . ?
O3 C3 C4 116.7(2) . . ?
O4 C3 Zn1 73.07(12) . . ?
O3 C3 Zn1 48.81(10) . . ?
C4 C3 Zn1 165.06(17) . . ?
C4 C4 C3 123.1(3) 2_667 . ?
N1 C5 C6 123.0(2) . . ?
C5 C6 C7 120.0(2) . . ?
C6 C7 C8 116.7(2) . . ?
C6 C7 C10 121.0(2) . . ?
C8 C7 C10 122.4(2) . . ?
C9 C8 C7 120.3(2) . . ?
N1 C9 C8 122.6(2) . . ?
C7 C10 C10 112.1(2) . 2_787 ?
N2 C11 C12 122.82(19) . . ?
C11 C12 C13 120.0(2) . . ?
C14 C13 C12 117.09(19) . . ?
C14 C13 C16 121.8(2) . . ?
C12 C13 C16 121.1(2) . . ?
C13 C14 C15 119.6(2) . . ?
N2 C15 C14 123.1(2) . . ?
C16 C16 C13 112.5(2) 2_766 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.08
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_LJB_1H2O_220K
_database_code_depnum_ccdc_archive 'CCDC 1480765'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn, H2 O'
_chemical_formula_sum            'C16 H16 N2 O5 Zn'
_chemical_formula_weight         381.68

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4474(2)
_cell_length_b                   9.1453(2)
_cell_length_c                   11.2631(3)
_cell_angle_alpha                91.0590(10)
_cell_angle_beta                 110.6610(10)
_cell_angle_gamma                99.3900(10)
_cell_volume                     800.52(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    6122
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.00

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.832
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3563
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10573
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         26.02
_reflns_number_total             3144
_reflns_number_gt                2953
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0319P)²+0.8591P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3144
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50606(3) 0.84835(3) 0.72014(2) 0.02289(9) Uani 1 1 d . . .
O1 O 0.3267(2) 0.88959(19) 0.55969(15) 0.0314(4) Uani 1 1 d . . .
O1W O 0.1370(4) 1.2033(4) 0.8108(3) 0.0995(12) Uani 1 1 d . . .
N1 N 0.6507(2) 1.0447(2) 0.81321(17) 0.0237(4) Uani 1 1 d . . .
C1 C 0.2199(3) 0.9462(2) 0.5949(2) 0.0284(5) Uani 1 1 d . . .
H2W1 H 0.185(8) 1.126(7) 0.781(6) 0.16(2) Uiso 1 1 d . . .
O2 O 0.2416(2) 0.9712(2) 0.70849(16) 0.0409(4) Uani 1 1 d . . .
N2 N 0.6596(2) 0.7584(2) 0.64137(18) 0.0255(4) Uani 1 1 d . . .
C2 C 0.0645(3) 0.9765(3) 0.4902(2) 0.0308(5) Uani 1 1 d . . .
H2 H 0.0582 0.9612 0.4057 0.037 Uiso 1 1 calc R . .
O3 O 0.3890(2) 0.6658(2) 0.77290(18) 0.0421(4) Uani 1 1 d . . .
C3 C 0.5006(3) 0.6456(3) 0.8780(2) 0.0321(5) Uani 1 1 d . . .
O4 O 0.6390(3) 0.7337(2) 0.92690(18) 0.0468(5) Uani 1 1 d . . .
C4 C 0.4590(3) 0.5099(3) 0.9400(2) 0.0321(5) Uani 1 1 d . . .
H4 H 0.3690 0.4340 0.8907 0.038 Uiso 1 1 calc R . .
C5 C 0.6846(3) 1.0793(3) 0.9368(2) 0.0320(5) Uani 1 1 d . . .
H5 H 0.6499 1.0059 0.9844 0.038 Uiso 1 1 calc R . .
C6 C 0.7677(3) 1.2173(3) 0.9975(2) 0.0353(5) Uani 1 1 d . . .
H6 H 0.7897 1.2359 1.0847 0.042 Uiso 1 1 calc R . .
C7 C 0.8189(3) 1.3282(3) 0.9306(3) 0.0353(6) Uani 1 1 d . . .
C8 C 0.7858(4) 1.2917(3) 0.8034(3) 0.0436(7) Uani 1 1 d . . .
H8 H 0.8199 1.3632 0.7541 0.052 Uiso 1 1 calc R . .
C9 C 0.7027(3) 1.1506(3) 0.7484(2) 0.0355(6) Uani 1 1 d . . .
H9 H 0.6820 1.1284 0.6618 0.043 Uiso 1 1 calc R . .
C10 C 0.9077(3) 1.4820(3) 0.9955(3) 0.0444(7) Uani 1 1 d . . .
H10A H 0.8451 1.5563 0.9477 0.053 Uiso 1 1 calc R . .
H10B H 0.9039 1.4881 1.0814 0.053 Uiso 1 1 calc R . .
C11 C 0.8235(3) 0.7515(3) 0.7072(2) 0.0308(5) Uani 1 1 d . . .
H11 H 0.8724 0.7919 0.7923 0.037 Uiso 1 1 calc R . .
C12 C 0.9242(3) 0.6875(3) 0.6558(2) 0.0342(5) Uani 1 1 d . . .
H12 H 1.0385 0.6830 0.7062 0.041 Uiso 1 1 calc R . .
C13 C 0.8569(3) 0.6298(3) 0.5297(2) 0.0305(5) Uani 1 1 d . . .
C14 C 0.6870(3) 0.6361(3) 0.4621(2) 0.0392(6) Uani 1 1 d . . .
H14 H 0.6353 0.5973 0.3766 0.047 Uiso 1 1 calc R . .
C15 C 0.5933(3) 0.6997(3) 0.5206(2) 0.0365(6) Uani 1 1 d . . .
H15 H 0.4772 0.7019 0.4733 0.044 Uiso 1 1 calc R . .
C16 C 0.9675(4) 0.5667(3) 0.4688(3) 0.0406(6) Uani 1 1 d . . .
H16A H 0.9002 0.5384 0.3784 0.049 Uiso 1 1 calc R . .
H16B H 1.0658 0.6437 0.4745 0.049 Uiso 1 1 calc R . .
H1W1 H 0.2172 1.2229 0.9023 0.20(3) Uiso 1 1 d 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 1.9958(16) . ?
Zn1 O3 2.0075(18) . ?
Zn1 N1 2.0315(18) . ?
Zn1 N2 2.0686(18) . ?
Zn1 C3 2.599(2) . ?
O1 C1 1.279(3) . ?
N1 C9 1.333(3) . ?
N1 C5 1.339(3) . ?
C1 O2 1.238(3) . ?
C1 C2 1.493(3) . ?
N2 C11 1.333(3) . ?
N2 C15 1.337(3) . ?
C2 C2 1.319(5) 2_576 ?
O3 C3 1.266(3) . ?
C3 O4 1.241(3) . ?
C3 C4 1.488(3) . ?
C4 C4 1.314(5) 2_667 ?
C5 C6 1.376(3) . ?
C6 C7 1.378(4) . ?
C7 C8 1.383(4) . ?
C7 C10 1.519(3) . ?
C8 C9 1.381(4) . ?
C10 C10 1.506(5) 2_787 ?
C11 C12 1.378(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.378(4) . ?
C13 C16 1.513(3) . ?
C14 C15 1.380(4) . ?
C16 C16 1.503(5) 2_766 ?

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 O3 103.42(7) . . ?
O1 Zn1 N1 108.81(7) . . ?
O3 Zn1 N1 134.10(8) . . ?
O1 Zn1 N2 98.69(7) . . ?
O3 Zn1 N2 101.33(8) . . ?
N1 Zn1 N2 105.06(7) . . ?
O1 Zn1 C3 131.72(8) . . ?
O3 Zn1 C3 28.36(8) . . ?
N1 Zn1 C3 111.23(8) . . ?
N2 Zn1 C3 95.94(7) . . ?
C1 O1 Zn1 105.46(14) . . ?
C9 N1 C5 117.1(2) . . ?
C9 N1 Zn1 119.83(16) . . ?
C5 N1 Zn1 122.77(16) . . ?
O2 C1 O1 122.3(2) . . ?
O2 C1 C2 121.9(2) . . ?
O1 C1 C2 115.7(2) . . ?
C11 N2 C15 117.3(2) . . ?
C11 N2 Zn1 122.80(15) . . ?
C15 N2 Zn1 119.88(16) . . ?
C2 C2 C1 123.5(3) 2_576 . ?
C3 O3 Zn1 102.75(16) . . ?
O4 C3 O3 121.8(2) . . ?
O4 C3 C4 121.3(2) . . ?
O3 C3 C4 116.8(2) . . ?
O4 C3 Zn1 73.03(14) . . ?
O3 C3 Zn1 48.88(12) . . ?
C4 C3 Zn1 165.28(19) . . ?
C4 C4 C3 123.7(3) 2_667 . ?
N1 C5 C6 123.1(2) . . ?
C5 C6 C7 120.1(2) . . ?
C6 C7 C8 116.7(2) . . ?
C6 C7 C10 120.8(2) . . ?
C8 C7 C10 122.5(3) . . ?
C9 C8 C7 120.3(2) . . ?
N1 C9 C8 122.7(2) . . ?
C10 C10 C7 112.4(3) 2_787 . ?
N2 C11 C12 122.8(2) . . ?
C11 C12 C13 120.0(2) . . ?
C14 C13 C12 117.1(2) . . ?
C14 C13 C16 121.8(2) . . ?
C12 C13 C16 121.0(2) . . ?
C13 C14 C15 119.6(2) . . ?
N2 C15 C14 123.2(2) . . ?
C16 C16 C13 112.4(3) 2_766 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_LJB_1H2O_240K
_database_code_depnum_ccdc_archive 'CCDC 1480766'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn, H2 O'
_chemical_formula_sum            'C16 H16 N2 O5 Zn'
_chemical_formula_weight         381.68

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4619(2)
_cell_length_b                   9.1264(2)
_cell_length_c                   11.2843(3)
_cell_angle_alpha                91.177(2)
_cell_angle_beta                 110.7170(10)
_cell_angle_gamma                99.0880(10)
_cell_volume                     802.11(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    5892
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.04

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.833
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3565
_exptl_absorpt_correction_T_max  0.8253
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10647
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         26.06
_reflns_number_total             3165
_reflns_number_gt                2968
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0371P)²+0.8764P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3165
_refine_ls_number_parameters     219
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.040
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50573(3) 0.84862(3) 0.72077(2) 0.02517(10) Uani 1 1 d . . .
O1 O 0.3267(2) 0.8896(2) 0.55997(16) 0.0344(4) Uani 1 1 d . . .
O1W O 0.1372(5) 1.2021(4) 0.8116(3) 0.1129(14) Uani 1 1 d D . .
N1 N 0.6502(2) 1.0453(2) 0.81300(18) 0.0262(4) Uani 1 1 d . . .
C1 C 0.2200(3) 0.9462(3) 0.5949(2) 0.0316(5) Uani 1 1 d . . .
O2 O 0.2416(2) 0.9710(2) 0.70820(18) 0.0455(5) Uani 1 1 d . . .
N2 N 0.6593(3) 0.7583(2) 0.64202(19) 0.0283(4) Uani 1 1 d . . .
C2 C 0.0645(3) 0.9764(3) 0.4900(2) 0.0339(5) Uani 1 1 d . . .
H2 H 0.0582 0.9612 0.4057 0.041 Uiso 1 1 calc R . .
O3 O 0.3898(3) 0.6655(2) 0.77289(19) 0.0473(5) Uani 1 1 d . . .
C3 C 0.5003(4) 0.6456(3) 0.8780(2) 0.0355(6) Uani 1 1 d . . .
O4 O 0.6379(3) 0.7339(2) 0.92743(19) 0.0527(5) Uani 1 1 d . . .
C4 C 0.4593(4) 0.5098(3) 0.9403(2) 0.0356(5) Uani 1 1 d . . .
H4 H 0.3698 0.4338 0.8910 0.043 Uiso 1 1 calc R . .
C5 C 0.7018(4) 1.1501(3) 0.7481(3) 0.0395(6) Uani 1 1 d . . .
H5 H 0.6810 1.1272 0.6617 0.047 Uiso 1 1 calc R . .
C6 C 0.7850(4) 1.2914(3) 0.8026(3) 0.0491(7) Uani 1 1 d . . .
H6 H 0.8185 1.3625 0.7530 0.059 Uiso 1 1 calc R . .
C7 C 0.8191(3) 1.3288(3) 0.9296(3) 0.0398(6) Uani 1 1 d . . .
C8 C 0.7685(4) 1.2184(3) 0.9964(3) 0.0407(6) Uani 1 1 d . . .
H8 H 0.7912 1.2373 1.0836 0.049 Uiso 1 1 calc R . .
C9 C 0.6849(3) 1.0807(3) 0.9363(2) 0.0350(5) Uani 1 1 d . . .
H9 H 0.6505 1.0078 0.9842 0.042 Uiso 1 1 calc R . .
C10 C 0.9084(4) 1.4827(3) 0.9949(3) 0.0511(8) Uani 1 1 d . . .
H10A H 0.8466 1.5576 0.9471 0.061 Uiso 1 1 calc R . .
H10B H 0.9037 1.4890 1.0804 0.061 Uiso 1 1 calc R . .
C11 C 0.8235(3) 0.7520(3) 0.7076(2) 0.0340(5) Uani 1 1 d . . .
H11 H 0.8726 0.7930 0.7925 0.041 Uiso 1 1 calc R . .
C12 C 0.9242(3) 0.6880(3) 0.6560(2) 0.0380(6) Uani 1 1 d . . .
H12 H 1.0386 0.6837 0.7061 0.046 Uiso 1 1 calc R . .
C13 C 0.8568(4) 0.6300(3) 0.5304(2) 0.0347(5) Uani 1 1 d . . .
C14 C 0.6872(4) 0.6358(3) 0.4633(3) 0.0433(6) Uani 1 1 d . . .
H14 H 0.6353 0.5966 0.3780 0.052 Uiso 1 1 calc R . .
C15 C 0.5940(3) 0.6993(3) 0.5218(3) 0.0404(6) Uani 1 1 d . . .
H15 H 0.4780 0.7013 0.4746 0.049 Uiso 1 1 calc R . .
C16 C 0.9675(4) 0.5669(3) 0.4696(3) 0.0456(7) Uani 1 1 d . . .
H16A H 0.9005 0.5393 0.3792 0.055 Uiso 1 1 calc R . .
H16B H 1.0655 0.6440 0.4757 0.055 Uiso 1 1 calc R . .
H2W1 H 0.2155 1.2193 0.8950 0.19(3) Uiso 1 1 d RD . .
H1W1 H 0.1788 1.1166 0.7783 0.23(4) Uiso 1 1 d RD . .


_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 1.9973(17) . ?
Zn1 O3 2.008(2) . ?
Zn1 N1 2.0320(19) . ?
Zn1 N2 2.0697(19) . ?
Zn1 C3 2.598(2) . ?
O1 C1 1.276(3) . ?
N1 C5 1.329(3) . ?
N1 C9 1.338(3) . ?
C1 O2 1.237(3) . ?
C1 C2 1.495(3) . ?
N2 C15 1.334(3) . ?
N2 C11 1.335(3) . ?
C2 C2 1.321(5) 2_576 ?
O3 C3 1.262(3) . ?
C3 O4 1.241(3) . ?
C3 C4 1.492(3) . ?
C4 C4 1.309(5) 2_667 ?
C5 C6 1.383(4) . ?
C6 C7 1.382(4) . ?
C7 C8 1.375(4) . ?
C7 C10 1.521(4) . ?
C8 C9 1.373(4) . ?
C10 C10 1.495(6) 2_787 ?
C11 C12 1.379(3) . ?
C12 C13 1.385(4) . ?
C13 C14 1.376(4) . ?
C13 C16 1.513(3) . ?
C14 C15 1.375(4) . ?
C16 C16 1.498(5) 2_766 ?

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 O3 103.38(8) . . ?
O1 Zn1 N1 108.84(8) . . ?
O3 Zn1 N1 134.60(8) . . ?
O1 Zn1 N2 98.41(7) . . ?
O3 Zn1 N2 101.15(8) . . ?
N1 Zn1 N2 104.74(8) . . ?
O1 Zn1 C3 131.59(8) . . ?
O3 Zn1 C3 28.27(9) . . ?
N1 Zn1 C3 111.57(8) . . ?
N2 Zn1 C3 96.06(8) . . ?
C1 O1 Zn1 105.27(15) . . ?
C5 N1 C9 117.1(2) . . ?
C5 N1 Zn1 119.80(17) . . ?
C9 N1 Zn1 122.83(16) . . ?
O2 C1 O1 122.2(2) . . ?
O2 C1 C2 122.1(2) . . ?
O1 C1 C2 115.7(2) . . ?
C15 N2 C11 117.0(2) . . ?
C15 N2 Zn1 120.15(17) . . ?
C11 N2 Zn1 122.78(16) . . ?
C2 C2 C1 123.2(3) 2_576 . ?
C3 O3 Zn1 102.80(18) . . ?
O4 C3 O3 121.9(2) . . ?
O4 C3 C4 121.1(2) . . ?
O3 C3 C4 116.9(2) . . ?
O4 C3 Zn1 73.06(14) . . ?
O3 C3 Zn1 48.93(13) . . ?
C4 C3 Zn1 165.5(2) . . ?
C4 C4 C3 123.7(3) 2_667 . ?
N1 C5 C6 122.6(3) . . ?
C7 C6 C5 120.4(3) . . ?
C8 C7 C6 116.5(2) . . ?
C8 C7 C10 120.6(3) . . ?
C6 C7 C10 123.0(3) . . ?
C9 C8 C7 120.3(2) . . ?
N1 C9 C8 123.1(2) . . ?
C10 C10 C7 112.6(3) 2_787 . ?
N2 C11 C12 122.7(2) . . ?
C11 C12 C13 120.0(2) . . ?
C14 C13 C12 117.2(2) . . ?
C14 C13 C16 121.9(2) . . ?
C12 C13 C16 121.0(2) . . ?
C15 C14 C13 119.5(2) . . ?
N2 C15 C14 123.6(2) . . ?
C16 C16 C13 112.7(3) 2_766 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.06
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_LJB_1_100K-R
_database_code_depnum_ccdc_archive 'CCDC 1480767'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1653(2)
_cell_length_b                   8.8929(2)
_cell_length_c                   11.2602(2)
_cell_angle_alpha                92.3270(10)
_cell_angle_beta                 107.6390(10)
_cell_angle_gamma                95.6630(10)
_cell_volume                     773.25(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5742
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.08

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2416
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_T_max  0.8740
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10658
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.12
_reflns_number_total             3067
_reflns_number_gt                2887
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0218P)²+0.5227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3067
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0538
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47448(2) 0.85795(2) 0.743279(17) 0.01037(7) Uani 1 1 d . . .
O1 O 0.29669(16) 0.90746(14) 0.57307(11) 0.0169(3) Uani 1 1 d . . .
N1 N 0.64828(18) 1.05109(16) 0.81541(13) 0.0123(3) Uani 1 1 d . . .
C1 C 0.2009(2) 0.95727(19) 0.63232(16) 0.0142(4) Uani 1 1 d . . .
O2 O 0.24351(16) 0.96103(14) 0.74926(11) 0.0184(3) Uani 1 1 d . . .
N2 N 0.62957(18) 0.75704(15) 0.65358(13) 0.0124(3) Uani 1 1 d . . .
C2 C 0.0326(2) 1.00891(19) 0.56167(16) 0.0149(4) Uani 1 1 d . . .
H2 H -0.0310 1.0569 0.6073 0.018 Uiso 1 1 calc R . .
O3 O 0.54666(16) 0.74567(13) 0.90299(11) 0.0171(3) Uani 1 1 d . . .
C3 C 0.4423(2) 0.62616(19) 0.86128(16) 0.0142(4) Uani 1 1 d . . .
O4 O 0.33055(16) 0.61492(14) 0.75577(11) 0.0183(3) Uani 1 1 d . . .
C4 C 0.4534(2) 0.4950(2) 0.94045(16) 0.0146(4) Uani 1 1 d . . .
H4 H 0.3908 0.4001 0.9037 0.017 Uiso 1 1 calc R . .
C5 C 0.7051(2) 1.0914(2) 0.93831(16) 0.0148(4) Uani 1 1 d . . .
H5 H 0.6612 1.0320 0.9926 0.018 Uiso 1 1 calc R . .
C6 C 0.8249(2) 1.2160(2) 0.98916(16) 0.0170(4) Uani 1 1 d . . .
H6 H 0.8611 1.2411 1.0768 0.020 Uiso 1 1 calc R . .
C7 C 0.8932(2) 1.3051(2) 0.91220(17) 0.0157(4) Uani 1 1 d . . .
C8 C 0.8320(3) 1.2627(2) 0.78485(17) 0.0197(4) Uani 1 1 d . . .
H8 H 0.8729 1.3206 0.7283 0.024 Uiso 1 1 calc R . .
C9 C 0.7119(2) 1.1366(2) 0.74029(16) 0.0174(4) Uani 1 1 d . . .
H9 H 0.6727 1.1093 0.6530 0.021 Uiso 1 1 calc R . .
C10 C 1.0303(2) 1.4379(2) 0.96478(17) 0.0180(4) Uani 1 1 d . . .
H10A H 1.0648 1.4824 0.8955 0.022 Uiso 1 1 calc R . .
H10B H 1.1337 1.4012 1.0225 0.022 Uiso 1 1 calc R . .
C11 C 0.7958(2) 0.7465(2) 0.71715(16) 0.0148(4) Uani 1 1 d . . .
H11 H 0.833(3) 0.786(2) 0.799(2) 0.020(5) Uiso 1 1 d . . .
C12 C 0.9084(2) 0.68645(19) 0.66378(16) 0.0139(3) Uani 1 1 d . . .
H12 H 1.027(3) 0.686(2) 0.7115(17) 0.010(5) Uiso 1 1 d . . .
C13 C 0.8507(2) 0.63598(19) 0.53765(16) 0.0133(3) Uani 1 1 d . . .
C14 C 0.6778(2) 0.6436(2) 0.47254(17) 0.0164(4) Uani 1 1 d . . .
H14 H 0.634(3) 0.609(2) 0.387(2) 0.022(5) Uiso 1 1 d . . .
C15 C 0.5726(2) 0.7040(2) 0.53332(16) 0.0151(4) Uani 1 1 d . . .
H15 H 0.455(3) 0.711(2) 0.4916(18) 0.016(5) Uiso 1 1 d . . .
C16 C 0.9739(2) 0.57681(19) 0.47625(16) 0.0146(4) Uani 1 1 d . . .
H16A H 1.0787 0.6508 0.4942 0.018 Uiso 1 1 calc R . .
H16B H 0.9184 0.5650 0.3846 0.018 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 O3 2.0489(12) . ?
Zn1 N1 2.0810(14) . ?
Zn1 N2 2.0869(14) . ?
Zn1 O1 2.1173(12) . ?
Zn1 O2 2.1942(13) . ?
Zn1 O4 2.3865(13) . ?
Zn1 C1 2.4738(17) . ?
Zn1 C3 2.5319(17) . ?
O1 C1 1.271(2) . ?
N1 C5 1.341(2) . ?
N1 C9 1.343(2) . ?
C1 O2 1.254(2) . ?
C1 C2 1.491(2) . ?
N2 C15 1.340(2) . ?
N2 C11 1.344(2) . ?
C2 C2 1.325(3) 2_576 ?
O3 C3 1.271(2) . ?
C3 O4 1.253(2) . ?
C3 C4 1.490(2) . ?
C4 C4 1.321(3) 2_667 ?
C5 C6 1.381(2) . ?
C6 C7 1.397(3) . ?
C7 C8 1.390(3) . ?
C7 C10 1.510(2) . ?
C8 C9 1.383(3) . ?
C10 C10 1.539(3) 2_787 ?
C11 C12 1.377(2) . ?
C12 C13 1.393(2) . ?
C13 C14 1.389(2) . ?
C13 C16 1.505(2) . ?
C14 C15 1.383(3) . ?
C16 C16 1.540(3) 2_766 ?

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
O3 Zn1 N1 95.23(5) . . ?
O3 Zn1 N2 96.47(5) . . ?
N1 Zn1 N2 95.69(6) . . ?
O3 Zn1 O1 153.64(5) . . ?
N1 Zn1 O1 108.19(5) . . ?
N2 Zn1 O1 93.14(5) . . ?
O3 Zn1 O2 105.39(5) . . ?
N1 Zn1 O2 95.73(5) . . ?
N2 Zn1 O2 154.22(5) . . ?
O1 Zn1 O2 61.31(5) . . ?
O3 Zn1 O4 59.16(5) . . ?
N1 Zn1 O4 154.26(5) . . ?
N2 Zn1 O4 90.25(5) . . ?
O1 Zn1 O4 96.42(5) . . ?
O2 Zn1 O4 89.41(5) . . ?
O3 Zn1 C1 132.00(6) . . ?
N1 Zn1 C1 104.26(5) . . ?
N2 Zn1 C1 123.93(6) . . ?
O1 Zn1 C1 30.91(5) . . ?
O2 Zn1 C1 30.42(5) . . ?
O4 Zn1 C1 92.89(5) . . ?
O3 Zn1 C3 29.90(5) . . ?
N1 Zn1 C3 125.14(6) . . ?
N2 Zn1 C3 92.35(5) . . ?
O1 Zn1 C3 125.44(5) . . ?
O2 Zn1 C3 99.78(5) . . ?
O4 Zn1 C3 29.32(5) . . ?
C1 Zn1 C3 115.31(6) . . ?
C1 O1 Zn1 90.24(10) . . ?
C5 N1 C9 117.78(15) . . ?
C5 N1 Zn1 121.37(12) . . ?
C9 N1 Zn1 120.81(11) . . ?
O2 C1 O1 121.20(16) . . ?
O2 C1 C2 119.23(16) . . ?
O1 C1 C2 119.55(15) . . ?
O2 C1 Zn1 62.37(9) . . ?
O1 C1 Zn1 58.85(8) . . ?
C2 C1 Zn1 176.89(12) . . ?
C1 O2 Zn1 87.22(10) . . ?
C15 N2 C11 117.51(15) . . ?
C15 N2 Zn1 123.11(12) . . ?
C11 N2 Zn1 119.36(11) . . ?
C2 C2 C1 123.1(2) 2_576 . ?
C3 O3 Zn1 96.59(10) . . ?
O4 C3 O3 122.18(16) . . ?
O4 C3 C4 118.93(16) . . ?
O3 C3 C4 118.88(15) . . ?
O4 C3 Zn1 68.89(9) . . ?
O3 C3 Zn1 53.50(8) . . ?
C4 C3 Zn1 170.94(13) . . ?
C3 O4 Zn1 81.79(10) . . ?
C4 C4 C3 122.8(2) 2_667 . ?
N1 C5 C6 122.59(16) . . ?
C5 C6 C7 120.20(16) . . ?
C8 C7 C6 116.62(16) . . ?
C8 C7 C10 121.56(16) . . ?
C6 C7 C10 121.80(16) . . ?
C9 C8 C7 120.13(17) . . ?
N1 C9 C8 122.68(16) . . ?
C7 C10 C10 113.04(19) . 2_787 ?
N2 C11 C12 123.02(16) . . ?
C11 C12 C13 119.47(16) . . ?
C14 C13 C12 117.55(16) . . ?
C14 C13 C16 122.23(16) . . ?
C12 C13 C16 120.22(15) . . ?
C15 C14 C13 119.41(16) . . ?
N2 C15 C14 122.98(16) . . ?
C13 C16 C16 111.13(17) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.12
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.056
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LJB_1_100K
_database_code_depnum_ccdc_archive 'CCDC 1480768'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1663(2)
_cell_length_b                   8.8936(2)
_cell_length_c                   11.2600(2)
_cell_angle_alpha                92.3050(10)
_cell_angle_beta                 107.6700(10)
_cell_angle_gamma                95.6650(10)
_cell_volume                     773.27(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5741
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.07

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_T_max  0.8740
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10666
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.13
_reflns_number_total             3070
_reflns_number_gt                2903
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0198P)²+0.5993P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3070
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0545
_refine_ls_wR_factor_gt          0.0538
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47474(2) 0.85797(2) 0.743216(17) 0.01041(7) Uani 1 1 d . . .
O1 O 0.29670(16) 0.90756(14) 0.57306(11) 0.0171(3) Uani 1 1 d . . .
N1 N 0.64848(18) 1.05096(16) 0.81526(13) 0.0122(3) Uani 1 1 d . . .
C1 C 0.2011(2) 0.95757(19) 0.63216(16) 0.0148(4) Uani 1 1 d . . .
O2 O 0.24380(16) 0.96101(14) 0.74926(11) 0.0186(3) Uani 1 1 d . . .
N2 N 0.62966(19) 0.75706(16) 0.65361(13) 0.0126(3) Uani 1 1 d . . .
C2 C 0.0327(2) 1.00881(19) 0.56175(16) 0.0141(4) Uani 1 1 d . . .
H2 H -0.0308 1.0564 0.6075 0.017 Uiso 1 1 calc R . .
O3 O 0.54696(16) 0.74556(14) 0.90296(11) 0.0169(3) Uani 1 1 d . . .
C3 C 0.4421(2) 0.6262(2) 0.86109(16) 0.0139(4) Uani 1 1 d . . .
O4 O 0.33052(16) 0.61494(14) 0.75565(11) 0.0184(3) Uani 1 1 d . . .
C4 C 0.4533(2) 0.4950(2) 0.94048(16) 0.0145(4) Uani 1 1 d . . .
H4 H 0.3906 0.4002 0.9038 0.017 Uiso 1 1 calc R . .
C5 C 0.7121(2) 1.1365(2) 0.74020(16) 0.0175(4) Uani 1 1 d . . .
H5 H 0.6729 1.1092 0.6529 0.021 Uiso 1 1 calc R . .
C6 C 0.8322(3) 1.2626(2) 0.78479(17) 0.0198(4) Uani 1 1 d . . .
H6 H 0.8735 1.3203 0.7283 0.024 Uiso 1 1 calc R . .
C7 C 0.8928(2) 1.3053(2) 0.91216(17) 0.0157(4) Uani 1 1 d . . .
C8 C 0.8248(2) 1.2163(2) 0.98917(16) 0.0164(4) Uani 1 1 d . . .
H8 H 0.8609 1.2416 1.0767 0.020 Uiso 1 1 calc R . .
C9 C 0.7050(2) 1.0914(2) 0.93833(16) 0.0151(4) Uani 1 1 d . . .
H9 H 0.6611 1.0320 0.9926 0.018 Uiso 1 1 calc R . .
C10 C 1.0302(2) 1.4380(2) 0.96471(17) 0.0178(4) Uani 1 1 d . . .
H10A H 1.0645 1.4825 0.8954 0.021 Uiso 1 1 calc R . .
H10B H 1.1336 1.4011 1.0223 0.021 Uiso 1 1 calc R . .
C11 C 0.7958(2) 0.7467(2) 0.71713(16) 0.0148(4) Uani 1 1 d . . .
H11 H 0.8376 0.7823 0.8028 0.018 Uiso 1 1 calc R . .
C12 C 0.9083(2) 0.68657(19) 0.66368(16) 0.0144(4) Uani 1 1 d . . .
H12 H 1.0244 0.6797 0.7125 0.017 Uiso 1 1 calc R . .
C13 C 0.8507(2) 0.63597(18) 0.53759(16) 0.0129(3) Uani 1 1 d . . .
C14 C 0.6779(2) 0.6436(2) 0.47241(17) 0.0166(4) Uani 1 1 d . . .
H14 H 0.6323 0.6076 0.3869 0.020 Uiso 1 1 calc R . .
C15 C 0.5728(2) 0.7042(2) 0.53329(16) 0.0157(4) Uani 1 1 d . . .
H15 H 0.4549 0.7086 0.4876 0.019 Uiso 1 1 calc R . .
C16 C 0.9739(2) 0.57690(19) 0.47627(16) 0.0148(4) Uani 1 1 d . . .
H16A H 1.0787 0.6509 0.4943 0.018 Uiso 1 1 calc R . .
H16B H 0.9184 0.5652 0.3846 0.018 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 O3 2.0494(12) . ?
Zn1 N1 2.0798(14) . ?
Zn1 N2 2.0857(14) . ?
Zn1 O1 2.1173(12) . ?
Zn1 O2 2.1944(13) . ?
Zn1 O4 2.3875(13) . ?
Zn1 C1 2.4750(17) . ?
Zn1 C3 2.5316(17) . ?
O1 C1 1.269(2) . ?
N1 C9 1.342(2) . ?
N1 C5 1.343(2) . ?
C1 O2 1.256(2) . ?
C1 C2 1.489(2) . ?
N2 C15 1.340(2) . ?
N2 C11 1.342(2) . ?
C2 C2 1.326(3) 2_576 ?
O3 C3 1.272(2) . ?
C3 O4 1.251(2) . ?
C3 C4 1.491(2) . ?
C4 C4 1.320(3) 2_667 ?
C5 C6 1.383(3) . ?
C6 C7 1.391(3) . ?
C7 C8 1.395(3) . ?
C7 C10 1.510(2) . ?
C8 C9 1.383(2) . ?
C10 C10 1.538(4) 2_787 ?
C11 C12 1.378(2) . ?
C12 C13 1.393(2) . ?
C13 C14 1.389(2) . ?
C13 C16 1.503(2) . ?
C14 C15 1.384(3) . ?
C16 C16 1.541(3) 2_766 ?

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
O3 Zn1 N1 95.27(5) . . ?
O3 Zn1 N2 96.45(5) . . ?
N1 Zn1 N2 95.70(6) . . ?
O3 Zn1 O1 153.58(5) . . ?
N1 Zn1 O1 108.19(5) . . ?
N2 Zn1 O1 93.20(5) . . ?
O3 Zn1 O2 105.36(5) . . ?
N1 Zn1 O2 95.73(5) . . ?
N2 Zn1 O2 154.26(5) . . ?
O1 Zn1 O2 61.29(5) . . ?
O3 Zn1 O4 59.17(5) . . ?
N1 Zn1 O4 154.30(5) . . ?
N2 Zn1 O4 90.26(5) . . ?
O1 Zn1 O4 96.36(5) . . ?
O2 Zn1 O4 89.35(5) . . ?
O3 Zn1 C1 132.02(6) . . ?
N1 Zn1 C1 104.21(6) . . ?
N2 Zn1 C1 123.94(6) . . ?
O1 Zn1 C1 30.85(5) . . ?
O2 Zn1 C1 30.45(5) . . ?
O4 Zn1 C1 92.88(5) . . ?
O3 Zn1 C3 29.95(5) . . ?
N1 Zn1 C3 125.22(6) . . ?
N2 Zn1 C3 92.38(5) . . ?
O1 Zn1 C3 125.34(5) . . ?
O2 Zn1 C3 99.68(5) . . ?
O4 Zn1 C3 29.28(5) . . ?
C1 Zn1 C3 115.26(6) . . ?
C1 O1 Zn1 90.35(10) . . ?
C9 N1 C5 117.82(15) . . ?
C9 N1 Zn1 121.30(12) . . ?
C5 N1 Zn1 120.85(12) . . ?
O2 C1 O1 121.12(16) . . ?
O2 C1 C2 119.17(16) . . ?
O1 C1 C2 119.68(16) . . ?
O2 C1 Zn1 62.33(9) . . ?
O1 C1 Zn1 58.81(9) . . ?
C2 C1 Zn1 176.77(12) . . ?
C1 O2 Zn1 87.23(11) . . ?
C15 N2 C11 117.46(15) . . ?
C15 N2 Zn1 123.18(12) . . ?
C11 N2 Zn1 119.35(11) . . ?
C2 C2 C1 123.2(2) 2_576 . ?
C3 O3 Zn1 96.51(10) . . ?
O4 C3 O3 122.31(16) . . ?
O4 C3 C4 118.98(16) . . ?
O3 C3 C4 118.71(15) . . ?
O4 C3 Zn1 68.96(9) . . ?
O3 C3 Zn1 53.54(8) . . ?
C4 C3 Zn1 170.82(13) . . ?
C3 O4 Zn1 81.75(10) . . ?
C4 C4 C3 122.8(2) 2_667 . ?
N1 C5 C6 122.69(16) . . ?
C5 C6 C7 120.10(17) . . ?
C6 C7 C8 116.72(16) . . ?
C6 C7 C10 121.48(16) . . ?
C8 C7 C10 121.76(16) . . ?
C9 C8 C7 120.17(16) . . ?
N1 C9 C8 122.49(16) . . ?
C7 C10 C10 113.01(19) . 2_787 ?
N2 C11 C12 122.99(16) . . ?
C11 C12 C13 119.56(16) . . ?
C14 C13 C12 117.48(16) . . ?
C14 C13 C16 122.23(15) . . ?
C12 C13 C16 120.29(15) . . ?
C15 C14 C13 119.35(16) . . ?
N2 C15 C14 123.11(16) . . ?
C13 C16 C16 111.16(18) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.13
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_LJB_1_120K
_database_code_depnum_ccdc_archive 'CCDC 1480769'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.16960(10)
_cell_length_b                   8.8871(2)
_cell_length_c                   11.2748(2)
_cell_angle_alpha                92.3120(10)
_cell_angle_beta                 107.6620(10)
_cell_angle_gamma                95.5990(10)
_cell_volume                     774.17(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5635
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.08

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_T_max  0.8741
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10666
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.12
_reflns_number_total             3070
_reflns_number_gt                2886
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0227P)²+0.5484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3070
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47488(2) 0.85813(2) 0.743334(17) 0.01174(7) Uani 1 1 d . . .
O1 O 0.29671(16) 0.90766(14) 0.57325(12) 0.0196(3) Uani 1 1 d . . .
N1 N 0.64845(19) 1.05136(16) 0.81549(13) 0.0137(3) Uani 1 1 d . . .
C1 C 0.2011(2) 0.95765(19) 0.63213(17) 0.0169(4) Uani 1 1 d . . .
O2 O 0.24348(17) 0.96148(15) 0.74896(12) 0.0213(3) Uani 1 1 d . . .
N2 N 0.62982(19) 0.75733(16) 0.65362(13) 0.0136(3) Uani 1 1 d . . .
C2 C 0.0327(2) 1.00898(19) 0.56144(16) 0.0161(4) Uani 1 1 d . . .
H2 H -0.0307 1.0570 0.6070 0.019 Uiso 1 1 calc R . .
O3 O 0.54637(17) 0.74568(14) 0.90263(11) 0.0190(3) Uani 1 1 d . . .
C3 C 0.4420(2) 0.6259(2) 0.86125(16) 0.0158(4) Uani 1 1 d . . .
O4 O 0.33081(17) 0.61441(15) 0.75572(11) 0.0211(3) Uani 1 1 d . . .
C4 C 0.4537(2) 0.4948(2) 0.94049(16) 0.0164(4) Uani 1 1 d . . .
H4 H 0.3918 0.3997 0.9038 0.020 Uiso 1 1 calc R . .
C5 C 0.7053(2) 1.0915(2) 0.93831(16) 0.0168(4) Uani 1 1 d . . .
H5 H 0.6616 1.0320 0.9925 0.020 Uiso 1 1 calc R . .
C6 C 0.8248(2) 1.2160(2) 0.98913(17) 0.0188(4) Uani 1 1 d . . .
H6 H 0.8610 1.2410 1.0766 0.023 Uiso 1 1 calc R . .
C7 C 0.8925(2) 1.3053(2) 0.91231(17) 0.0180(4) Uani 1 1 d . . .
C8 C 0.8316(3) 1.2629(2) 0.78513(18) 0.0227(4) Uani 1 1 d . . .
H8 H 0.8724 1.3209 0.7287 0.027 Uiso 1 1 calc R . .
C9 C 0.7119(3) 1.1367(2) 0.74057(17) 0.0200(4) Uani 1 1 d . . .
H9 H 0.6731 1.1092 0.6534 0.024 Uiso 1 1 calc R . .
C10 C 1.0300(2) 1.4380(2) 0.96455(18) 0.0206(4) Uani 1 1 d . . .
H10A H 1.0638 1.4826 0.8952 0.025 Uiso 1 1 calc R . .
H10B H 1.1335 1.4009 1.0218 0.025 Uiso 1 1 calc R . .
C11 C 0.7956(2) 0.7467(2) 0.71719(16) 0.0169(4) Uani 1 1 d . . .
H11 H 0.8373 0.7822 0.8028 0.020 Uiso 1 1 calc R . .
C12 C 0.9084(2) 0.6866(2) 0.66357(16) 0.0161(4) Uani 1 1 d . . .
H12 H 1.0245 0.6797 0.7122 0.019 Uiso 1 1 calc R . .
C13 C 0.8508(2) 0.63617(19) 0.53776(16) 0.0147(4) Uani 1 1 d . . .
C14 C 0.6780(2) 0.6438(2) 0.47293(17) 0.0184(4) Uani 1 1 d . . .
H14 H 0.6324 0.6075 0.3876 0.022 Uiso 1 1 calc R . .
C15 C 0.5727(2) 0.7046(2) 0.53352(16) 0.0176(4) Uani 1 1 d . . .
H15 H 0.4548 0.7091 0.4879 0.021 Uiso 1 1 calc R . .
C16 C 0.9738(2) 0.57681(19) 0.47651(17) 0.0166(4) Uani 1 1 d . . .
H16A H 1.0786 0.6508 0.4945 0.020 Uiso 1 1 calc R . .
H16B H 0.9183 0.5653 0.3850 0.020 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 O3 2.0464(12) . ?
Zn1 N1 2.0817(14) . ?
Zn1 N2 2.0864(14) . ?
Zn1 O1 2.1188(12) . ?
Zn1 O2 2.1973(13) . ?
Zn1 O4 2.3923(13) . ?
Zn1 C1 2.4760(18) . ?
Zn1 C3 2.5357(18) . ?
O1 C1 1.267(2) . ?
N1 C9 1.341(2) . ?
N1 C5 1.341(2) . ?
C1 O2 1.254(2) . ?
C1 C2 1.491(2) . ?
N2 C15 1.339(2) . ?
N2 C11 1.341(2) . ?
C2 C2 1.322(4) 2_576 ?
O3 C3 1.273(2) . ?
C3 O4 1.252(2) . ?
C3 C4 1.490(2) . ?
C4 C4 1.320(4) 2_667 ?
C5 C6 1.380(3) . ?
C6 C7 1.395(3) . ?
C7 C8 1.390(3) . ?
C7 C10 1.510(2) . ?
C8 C9 1.382(3) . ?
C10 C10 1.538(4) 2_787 ?
C11 C12 1.382(2) . ?
C12 C13 1.392(2) . ?
C13 C14 1.389(3) . ?
C13 C16 1.503(2) . ?
C14 C15 1.384(3) . ?
C16 C16 1.537(3) 2_766 ?

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
O3 Zn1 N1 95.32(5) . . ?
O3 Zn1 N2 96.64(5) . . ?
N1 Zn1 N2 95.71(6) . . ?
O3 Zn1 O1 153.41(5) . . ?
N1 Zn1 O1 108.27(5) . . ?
N2 Zn1 O1 93.12(5) . . ?
O3 Zn1 O2 105.34(5) . . ?
N1 Zn1 O2 95.74(5) . . ?
N2 Zn1 O2 154.08(5) . . ?
O1 Zn1 O2 61.18(5) . . ?
O3 Zn1 O4 59.08(5) . . ?
N1 Zn1 O4 154.27(5) . . ?
N2 Zn1 O4 90.28(5) . . ?
O1 Zn1 O4 96.32(5) . . ?
O2 Zn1 O4 89.41(5) . . ?
O3 Zn1 C1 131.91(6) . . ?
N1 Zn1 C1 104.28(6) . . ?
N2 Zn1 C1 123.80(6) . . ?
O1 Zn1 C1 30.79(5) . . ?
O2 Zn1 C1 30.40(5) . . ?
O4 Zn1 C1 92.87(5) . . ?
O3 Zn1 C3 29.89(5) . . ?
N1 Zn1 C3 125.21(6) . . ?
N2 Zn1 C3 92.54(5) . . ?
O1 Zn1 C3 125.25(6) . . ?
O2 Zn1 C3 99.67(5) . . ?
O4 Zn1 C3 29.25(5) . . ?
C1 Zn1 C3 115.17(6) . . ?
C1 O1 Zn1 90.37(10) . . ?
C9 N1 C5 117.83(15) . . ?
C9 N1 Zn1 120.75(12) . . ?
C5 N1 Zn1 121.37(12) . . ?
O2 C1 O1 121.24(16) . . ?
O2 C1 C2 119.16(16) . . ?
O1 C1 C2 119.58(16) . . ?
O2 C1 Zn1 62.42(9) . . ?
O1 C1 Zn1 58.84(9) . . ?
C2 C1 Zn1 176.78(13) . . ?
C1 O2 Zn1 87.18(11) . . ?
C15 N2 C11 117.67(15) . . ?
C15 N2 Zn1 123.09(12) . . ?
C11 N2 Zn1 119.23(11) . . ?
C2 C2 C1 123.3(2) 2_576 . ?
C3 O3 Zn1 96.86(10) . . ?
O4 C3 O3 122.07(16) . . ?
O4 C3 C4 119.03(16) . . ?
O3 C3 C4 118.90(16) . . ?
O4 C3 Zn1 69.01(10) . . ?
O3 C3 Zn1 53.25(8) . . ?
C4 C3 Zn1 170.63(13) . . ?
C3 O4 Zn1 81.74(10) . . ?
C4 C4 C3 122.8(2) 2_667 . ?
N1 C5 C6 122.61(16) . . ?
C5 C6 C7 120.16(17) . . ?
C8 C7 C6 116.61(17) . . ?
C8 C7 C10 121.42(17) . . ?
C6 C7 C10 121.94(16) . . ?
C9 C8 C7 120.17(17) . . ?
N1 C9 C8 122.62(17) . . ?
C7 C10 C10 112.98(19) . 2_787 ?
N2 C11 C12 122.87(16) . . ?
C11 C12 C13 119.53(16) . . ?
C14 C13 C12 117.46(16) . . ?
C14 C13 C16 122.30(16) . . ?
C12 C13 C16 120.24(16) . . ?
C15 C14 C13 119.53(16) . . ?
N2 C15 C14 122.88(16) . . ?
C13 C16 C16 111.37(18) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.12
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.056
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LJB_1_140K
_database_code_depnum_ccdc_archive 'CCDC 1480770'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.17180(10)
_cell_length_b                   8.8796(2)
_cell_length_c                   11.2884(2)
_cell_angle_alpha                92.3220(10)
_cell_angle_beta                 107.6610(10)
_cell_angle_gamma                95.5300(10)
_cell_volume                     774.77(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    6063
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.14

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_T_max  0.8742
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10674
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.15
_reflns_number_total             3076
_reflns_number_gt                2905
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0237P)²+0.4862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3076
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0542
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47497(2) 0.85831(2) 0.743445(16) 0.01311(7) Uani 1 1 d . . .
O1 O 0.29691(15) 0.90784(14) 0.57341(11) 0.0222(3) Uani 1 1 d . . .
N1 N 0.64843(18) 1.05142(15) 0.81563(13) 0.0155(3) Uani 1 1 d . . .
C1 C 0.2011(2) 0.95779(18) 0.63200(16) 0.0191(4) Uani 1 1 d . . .
O2 O 0.24341(16) 0.96198(15) 0.74860(11) 0.0245(3) Uani 1 1 d . . .
N2 N 0.62965(18) 0.75738(15) 0.65376(13) 0.0154(3) Uani 1 1 d . . .
C2 C 0.0325(2) 1.00903(18) 0.56137(16) 0.0181(3) Uani 1 1 d . . .
H2 H -0.0312 1.0570 0.6068 0.022 Uiso 1 1 calc R . .
O3 O 0.54573(16) 0.74530(13) 0.90222(11) 0.0217(3) Uani 1 1 d . . .
C3 C 0.4419(2) 0.62546(19) 0.86106(16) 0.0173(3) Uani 1 1 d . . .
O4 O 0.33101(16) 0.61379(14) 0.75587(11) 0.0238(3) Uani 1 1 d . . .
C4 C 0.4536(2) 0.49476(19) 0.94056(16) 0.0178(3) Uani 1 1 d . . .
H4 H 0.3915 0.3996 0.9042 0.021 Uiso 1 1 calc R . .
C5 C 0.7117(2) 1.1373(2) 0.74103(16) 0.0226(4) Uani 1 1 d . . .
H5 H 0.6726 1.1104 0.6539 0.027 Uiso 1 1 calc R . .
C6 C 0.8313(3) 1.2632(2) 0.78555(17) 0.0257(4) Uani 1 1 d . . .
H6 H 0.8718 1.3213 0.7291 0.031 Uiso 1 1 calc R . .
C7 C 0.8927(2) 1.30537(19) 0.91240(17) 0.0201(4) Uani 1 1 d . . .
C8 C 0.8250(2) 1.2161(2) 0.98915(16) 0.0207(4) Uani 1 1 d . . .
H8 H 0.8612 1.2411 1.0765 0.025 Uiso 1 1 calc R . .
C9 C 0.7054(2) 1.09133(19) 0.93825(16) 0.0188(4) Uani 1 1 d . . .
H9 H 0.6618 1.0316 0.9923 0.023 Uiso 1 1 calc R . .
C10 C 1.0302(2) 1.4381(2) 0.96471(17) 0.0229(4) Uani 1 1 d . . .
H10A H 1.0641 1.4828 0.8955 0.027 Uiso 1 1 calc R . .
H10B H 1.1336 1.4010 1.0219 0.027 Uiso 1 1 calc R . .
C11 C 0.7959(2) 0.74684(19) 0.71720(15) 0.0180(3) Uani 1 1 d . . .
H11 H 0.8377 0.7824 0.8027 0.022 Uiso 1 1 calc R . .
C12 C 0.9083(2) 0.68675(19) 0.66378(16) 0.0182(3) Uani 1 1 d . . .
H12 H 1.0244 0.6799 0.7124 0.022 Uiso 1 1 calc R . .
C13 C 0.8510(2) 0.63612(18) 0.53802(16) 0.0164(3) Uani 1 1 d . . .
C14 C 0.6783(2) 0.6440(2) 0.47333(16) 0.0205(4) Uani 1 1 d . . .
H14 H 0.6327 0.6081 0.3880 0.025 Uiso 1 1 calc R . .
C15 C 0.5731(2) 0.70461(19) 0.53396(16) 0.0196(4) Uani 1 1 d . . .
H15 H 0.4552 0.7090 0.4884 0.024 Uiso 1 1 calc R . .
C16 C 0.9738(2) 0.57698(18) 0.47655(16) 0.0182(4) Uani 1 1 d . . .
H16A H 1.0785 0.6509 0.4945 0.022 Uiso 1 1 calc R . .
H16B H 0.9182 0.5655 0.3851 0.022 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 O3 2.0451(12) . ?
Zn1 N1 2.0811(14) . ?
Zn1 N2 2.0850(14) . ?
Zn1 O1 2.1194(12) . ?
Zn1 O2 2.1977(13) . ?
Zn1 O4 2.3980(13) . ?
Zn1 C1 2.4769(17) . ?
Zn1 C3 2.5385(17) . ?
O1 C1 1.267(2) . ?
N1 C9 1.340(2) . ?
N1 C5 1.341(2) . ?
C1 O2 1.253(2) . ?
C1 C2 1.491(2) . ?
N2 C15 1.338(2) . ?
N2 C11 1.344(2) . ?
C2 C2 1.322(3) 2_576 ?
O3 C3 1.271(2) . ?
C3 O4 1.249(2) . ?
C3 C4 1.488(2) . ?
C4 C4 1.320(3) 2_667 ?
C5 C6 1.379(3) . ?
C6 C7 1.388(3) . ?
C7 C8 1.395(2) . ?
C7 C10 1.512(2) . ?
C8 C9 1.383(2) . ?
C10 C10 1.535(4) 2_787 ?
C11 C12 1.377(2) . ?
C12 C13 1.393(2) . ?
C13 C14 1.389(2) . ?
C13 C16 1.503(2) . ?
C14 C15 1.383(2) . ?
C16 C16 1.538(3) 2_766 ?

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
O3 Zn1 N1 95.45(5) . . ?
O3 Zn1 N2 96.71(5) . . ?
N1 Zn1 N2 95.74(5) . . ?
O3 Zn1 O1 153.24(5) . . ?
N1 Zn1 O1 108.34(5) . . ?
N2 Zn1 O1 93.01(5) . . ?
O3 Zn1 O2 105.40(5) . . ?
N1 Zn1 O2 95.78(5) . . ?
N2 Zn1 O2 153.90(5) . . ?
O1 Zn1 O2 61.11(5) . . ?
O3 Zn1 O4 58.87(4) . . ?
N1 Zn1 O4 154.20(5) . . ?
N2 Zn1 O4 90.22(5) . . ?
O1 Zn1 O4 96.34(5) . . ?
O2 Zn1 O4 89.51(5) . . ?
O3 Zn1 C1 131.84(6) . . ?
N1 Zn1 C1 104.39(5) . . ?
N2 Zn1 C1 123.66(6) . . ?
O1 Zn1 C1 30.76(5) . . ?
O2 Zn1 C1 30.36(5) . . ?
O4 Zn1 C1 92.88(5) . . ?
O3 Zn1 C3 29.79(5) . . ?
N1 Zn1 C3 125.24(5) . . ?
N2 Zn1 C3 92.53(5) . . ?
O1 Zn1 C3 125.16(5) . . ?
O2 Zn1 C3 99.75(5) . . ?
O4 Zn1 C3 29.14(5) . . ?
C1 Zn1 C3 115.12(6) . . ?
C1 O1 Zn1 90.41(10) . . ?
C9 N1 C5 117.71(15) . . ?
C9 N1 Zn1 121.37(11) . . ?
C5 N1 Zn1 120.89(11) . . ?
O2 C1 O1 121.22(15) . . ?
O2 C1 C2 119.08(16) . . ?
O1 C1 C2 119.68(15) . . ?
O2 C1 Zn1 62.40(9) . . ?
O1 C1 Zn1 58.83(8) . . ?
C2 C1 Zn1 176.79(12) . . ?
C1 O2 Zn1 87.24(10) . . ?
C15 N2 C11 117.45(14) . . ?
C15 N2 Zn1 123.28(11) . . ?
C11 N2 Zn1 119.26(11) . . ?
C2 C2 C1 123.2(2) 2_576 . ?
C3 O3 Zn1 97.14(10) . . ?
O4 C3 O3 122.06(15) . . ?
O4 C3 C4 119.07(15) . . ?
O3 C3 C4 118.87(15) . . ?
O4 C3 Zn1 69.18(9) . . ?
O3 C3 Zn1 53.07(8) . . ?
C4 C3 Zn1 170.55(13) . . ?
C3 O4 Zn1 81.67(10) . . ?
C4 C4 C3 122.9(2) 2_667 . ?
N1 C5 C6 122.74(16) . . ?
C5 C6 C7 120.29(17) . . ?
C6 C7 C8 116.57(16) . . ?
C6 C7 C10 121.54(16) . . ?
C8 C7 C10 121.86(16) . . ?
C9 C8 C7 120.12(16) . . ?
N1 C9 C8 122.56(16) . . ?
C7 C10 C10 112.86(18) . 2_787 ?
N2 C11 C12 122.93(15) . . ?
C11 C12 C13 119.66(15) . . ?
C14 C13 C12 117.30(15) . . ?
C14 C13 C16 122.24(15) . . ?
C12 C13 C16 120.46(15) . . ?
C15 C14 C13 119.54(16) . . ?
N2 C15 C14 123.07(16) . . ?
C13 C16 C16 111.18(17) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.15
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_LJB_1_160K
_database_code_depnum_ccdc_archive 'CCDC 1480771'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.17420(10)
_cell_length_b                   8.8724(2)
_cell_length_c                   11.3032(2)
_cell_angle_alpha                92.3430(10)
_cell_angle_beta                 107.6650(10)
_cell_angle_gamma                95.4570(10)
_cell_volume                     775.46(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    5979
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.15

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10706
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.15
_reflns_number_total             3086
_reflns_number_gt                2907
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0218P)²+0.4729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3086
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0543
_refine_ls_wR_factor_gt          0.0536
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47517(2) 0.85848(2) 0.743590(17) 0.01454(7) Uani 1 1 d . . .
O1 O 0.29702(16) 0.90797(14) 0.57386(12) 0.0252(3) Uani 1 1 d . . .
N1 N 0.64850(18) 1.05168(15) 0.81590(13) 0.0172(3) Uani 1 1 d . . .
C1 C 0.2010(2) 0.95822(19) 0.63196(17) 0.0215(4) Uani 1 1 d . . .
O2 O 0.24315(17) 0.96241(15) 0.74825(12) 0.0277(3) Uani 1 1 d . . .
N2 N 0.62988(18) 0.75757(15) 0.65387(13) 0.0168(3) Uani 1 1 d . . .
C2 C 0.0327(2) 1.00899(19) 0.56126(16) 0.0204(4) Uani 1 1 d . . .
H2 H -0.0312 1.0568 0.6066 0.025 Uiso 1 1 calc R . .
O3 O 0.54526(17) 0.74509(13) 0.90198(11) 0.0237(3) Uani 1 1 d . . .
C3 C 0.4420(2) 0.62520(19) 0.86090(16) 0.0196(4) Uani 1 1 d . . .
O4 O 0.33096(17) 0.61316(15) 0.75592(11) 0.0267(3) Uani 1 1 d . . .
C4 C 0.4540(2) 0.49443(19) 0.94073(16) 0.0195(4) Uani 1 1 d . . .
H4 H 0.3926 0.3990 0.9045 0.023 Uiso 1 1 calc R . .
C5 C 0.7055(2) 1.09143(19) 0.93825(16) 0.0205(4) Uani 1 1 d . . .
H5 H 0.6622 1.0316 0.9923 0.025 Uiso 1 1 calc R . .
C6 C 0.8250(2) 1.2162(2) 0.98894(16) 0.0231(4) Uani 1 1 d . . .
H6 H 0.8613 1.2412 1.0762 0.028 Uiso 1 1 calc R . .
C7 C 0.8923(2) 1.3052(2) 0.91246(17) 0.0225(4) Uani 1 1 d . . .
C8 C 0.8310(3) 1.2633(2) 0.78570(17) 0.0287(4) Uani 1 1 d . . .
H8 H 0.8716 1.3213 0.7294 0.034 Uiso 1 1 calc R . .
C9 C 0.7113(3) 1.1376(2) 0.74146(16) 0.0252(4) Uani 1 1 d . . .
H9 H 0.6716 1.1108 0.6544 0.030 Uiso 1 1 calc R . .
C10 C 1.0299(2) 1.4380(2) 0.96458(18) 0.0262(4) Uani 1 1 d . . .
H10A H 1.0634 1.4828 0.8953 0.031 Uiso 1 1 calc R . .
H10B H 1.1335 1.4008 1.0215 0.031 Uiso 1 1 calc R . .
C11 C 0.7959(2) 0.7470(2) 0.71716(16) 0.0201(4) Uani 1 1 d . . .
H11 H 0.8377 0.7826 0.8025 0.024 Uiso 1 1 calc R . .
C12 C 0.9085(2) 0.68668(19) 0.66377(16) 0.0197(4) Uani 1 1 d . . .
H12 H 1.0245 0.6797 0.7123 0.024 Uiso 1 1 calc R . .
C13 C 0.8509(2) 0.63620(18) 0.53831(16) 0.0181(3) Uani 1 1 d . . .
C14 C 0.6785(2) 0.6443(2) 0.47366(16) 0.0231(4) Uani 1 1 d . . .
H14 H 0.6330 0.6086 0.3884 0.028 Uiso 1 1 calc R . .
C15 C 0.5735(2) 0.7049(2) 0.53428(16) 0.0216(4) Uani 1 1 d . . .
H15 H 0.4556 0.7094 0.4888 0.026 Uiso 1 1 calc R . .
C16 C 0.9739(2) 0.57700(19) 0.47678(16) 0.0205(4) Uani 1 1 d . . .
H16A H 1.0786 0.6509 0.4949 0.025 Uiso 1 1 calc R . .
H16B H 0.9184 0.5658 0.3855 0.025 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 O3 2.0444(12) . ?
Zn1 N1 2.0820(14) . ?
Zn1 N2 2.0853(14) . ?
Zn1 O1 2.1188(12) . ?
Zn1 O2 2.1999(13) . ?
Zn1 O4 2.4048(13) . ?
Zn1 C1 2.4797(17) . ?
Zn1 C3 2.5400(17) . ?
O1 C1 1.265(2) . ?
N1 C5 1.339(2) . ?
N1 C9 1.339(2) . ?
C1 O2 1.252(2) . ?
C1 C2 1.489(2) . ?
N2 C15 1.337(2) . ?
N2 C11 1.343(2) . ?
C2 C2 1.321(3) 2_576 ?
O3 C3 1.269(2) . ?
C3 O4 1.249(2) . ?
C3 C4 1.491(2) . ?
C4 C4 1.317(3) 2_667 ?
C5 C6 1.382(2) . ?
C6 C7 1.391(3) . ?
C7 C8 1.388(3) . ?
C7 C10 1.513(2) . ?
C8 C9 1.379(3) . ?
C10 C10 1.535(4) 2_787 ?
C11 C12 1.379(2) . ?
C12 C13 1.391(2) . ?
C13 C14 1.387(2) . ?
C13 C16 1.505(2) . ?
C14 C15 1.382(2) . ?
C16 C16 1.536(3) 2_766 ?

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
O3 Zn1 N1 95.54(5) . . ?
O3 Zn1 N2 96.84(5) . . ?
N1 Zn1 N2 95.74(6) . . ?
O3 Zn1 O1 153.02(5) . . ?
N1 Zn1 O1 108.43(5) . . ?
N2 Zn1 O1 92.98(5) . . ?
O3 Zn1 O2 105.42(5) . . ?
N1 Zn1 O2 95.83(5) . . ?
N2 Zn1 O2 153.73(5) . . ?
O1 Zn1 O2 60.95(5) . . ?
O3 Zn1 O4 58.75(5) . . ?
N1 Zn1 O4 154.17(5) . . ?
N2 Zn1 O4 90.27(5) . . ?
O1 Zn1 O4 96.27(5) . . ?
O2 Zn1 O4 89.51(5) . . ?
O3 Zn1 C1 131.75(6) . . ?
N1 Zn1 C1 104.42(6) . . ?
N2 Zn1 C1 123.56(6) . . ?
O1 Zn1 C1 30.68(5) . . ?
O2 Zn1 C1 30.28(5) . . ?
O4 Zn1 C1 92.87(5) . . ?
O3 Zn1 C3 29.71(5) . . ?
N1 Zn1 C3 125.25(6) . . ?
N2 Zn1 C3 92.59(5) . . ?
O1 Zn1 C3 125.05(5) . . ?
O2 Zn1 C3 99.80(5) . . ?
O4 Zn1 C3 29.10(5) . . ?
C1 Zn1 C3 115.10(6) . . ?
C1 O1 Zn1 90.63(10) . . ?
C5 N1 C9 117.73(15) . . ?
C5 N1 Zn1 121.42(11) . . ?
C9 N1 Zn1 120.81(11) . . ?
O2 C1 O1 121.07(16) . . ?
O2 C1 C2 119.16(17) . . ?
O1 C1 C2 119.74(16) . . ?
O2 C1 Zn1 62.40(9) . . ?
O1 C1 Zn1 58.69(9) . . ?
C2 C1 Zn1 176.62(13) . . ?
C1 O2 Zn1 87.32(11) . . ?
C15 N2 C11 117.43(15) . . ?
C15 N2 Zn1 123.32(11) . . ?
C11 N2 Zn1 119.23(11) . . ?
C2 C2 C1 123.5(2) 2_576 . ?
C3 O3 Zn1 97.32(10) . . ?
O4 C3 O3 122.20(16) . . ?
O4 C3 C4 119.02(16) . . ?
O3 C3 C4 118.78(15) . . ?
O4 C3 Zn1 69.43(10) . . ?
O3 C3 Zn1 52.97(8) . . ?
C4 C3 Zn1 170.41(13) . . ?
C3 O4 Zn1 81.46(10) . . ?
C4 C4 C3 122.8(2) 2_667 . ?
N1 C5 C6 122.52(16) . . ?
C5 C6 C7 120.17(16) . . ?
C8 C7 C6 116.67(16) . . ?
C8 C7 C10 121.36(16) . . ?
C6 C7 C10 121.94(16) . . ?
C9 C8 C7 120.06(17) . . ?
N1 C9 C8 122.84(16) . . ?
C7 C10 C10 112.92(19) . 2_787 ?
N2 C11 C12 122.94(16) . . ?
C11 C12 C13 119.54(16) . . ?
C14 C13 C12 117.45(16) . . ?
C14 C13 C16 122.19(15) . . ?
C12 C13 C16 120.36(15) . . ?
C15 C14 C13 119.45(16) . . ?
N2 C15 C14 123.13(16) . . ?
C13 C16 C16 111.19(17) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.15
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_LJB_1_180K
_database_code_depnum_ccdc_archive 'CCDC 1480772'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.17690(10)
_cell_length_b                   8.86560(10)
_cell_length_c                   11.3207(2)
_cell_angle_alpha                92.3610(10)
_cell_angle_beta                 107.6670(10)
_cell_angle_gamma                95.3830(10)
_cell_volume                     776.416(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5857
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.97

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_T_max  0.8745
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10633
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         26.01
_reflns_number_total             3044
_reflns_number_gt                2868
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0232P)²+0.5058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3044
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0552
_refine_ls_wR_factor_gt          0.0543
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47539(2) 0.85859(2) 0.743720(17) 0.01613(7) Uani 1 1 d . . .
O1 O 0.29716(16) 0.90838(15) 0.57406(12) 0.0285(3) Uani 1 1 d . . .
N1 N 0.64832(18) 1.05187(16) 0.81599(13) 0.0188(3) Uani 1 1 d . . .
C1 C 0.2011(2) 0.9586(2) 0.63215(18) 0.0241(4) Uani 1 1 d . . .
O2 O 0.24296(17) 0.96276(16) 0.74799(12) 0.0315(3) Uani 1 1 d . . .
N2 N 0.63014(18) 0.75764(16) 0.65403(13) 0.0185(3) Uani 1 1 d . . .
C2 C 0.0326(2) 1.0092(2) 0.56109(17) 0.0227(4) Uani 1 1 d . . .
H2 H -0.0315 1.0572 0.6062 0.027 Uiso 1 1 calc R . .
O3 O 0.54508(17) 0.74503(14) 0.90174(12) 0.0265(3) Uani 1 1 d . . .
C3 C 0.4419(2) 0.6248(2) 0.86077(17) 0.0215(4) Uani 1 1 d . . .
O4 O 0.33140(17) 0.61248(16) 0.75593(12) 0.0298(3) Uani 1 1 d . . .
C4 C 0.4544(2) 0.4944(2) 0.94079(16) 0.0217(4) Uani 1 1 d . . .
H4 H 0.3938 0.3987 0.9046 0.026 Uiso 1 1 calc R . .
C5 C 0.7059(2) 1.0914(2) 0.93836(16) 0.0233(4) Uani 1 1 d . . .
H5 H 0.6632 1.0312 0.9924 0.028 Uiso 1 1 calc R . .
C6 C 0.8249(2) 1.2163(2) 0.98899(17) 0.0260(4) Uani 1 1 d . . .
H6 H 0.8610 1.2414 1.0761 0.031 Uiso 1 1 calc R . .
C7 C 0.8918(2) 1.3054(2) 0.91255(18) 0.0252(4) Uani 1 1 d . . .
C8 C 0.8304(3) 1.2636(2) 0.78618(19) 0.0328(5) Uani 1 1 d . . .
H8 H 0.8708 1.3218 0.7300 0.039 Uiso 1 1 calc R . .
C9 C 0.7111(3) 1.1381(2) 0.74185(17) 0.0283(4) Uani 1 1 d . . .
H9 H 0.6715 1.1115 0.6549 0.034 Uiso 1 1 calc R . .
C10 C 1.0296(3) 1.4380(2) 0.96458(19) 0.0292(4) Uani 1 1 d . . .
H10A H 1.0630 1.4827 0.8954 0.035 Uiso 1 1 calc R . .
H10B H 1.1331 1.4004 1.0212 0.035 Uiso 1 1 calc R . .
C11 C 0.7960(2) 0.7468(2) 0.71722(16) 0.0224(4) Uani 1 1 d . . .
H11 H 0.8377 0.7822 0.8025 0.027 Uiso 1 1 calc R . .
C12 C 0.9084(2) 0.6866(2) 0.66373(16) 0.0222(4) Uani 1 1 d . . .
H12 H 1.0243 0.6794 0.7122 0.027 Uiso 1 1 calc R . .
C13 C 0.8512(2) 0.63639(19) 0.53854(16) 0.0198(4) Uani 1 1 d . . .
C14 C 0.6788(2) 0.6445(2) 0.47413(17) 0.0254(4) Uani 1 1 d . . .
H14 H 0.6332 0.6087 0.3890 0.030 Uiso 1 1 calc R . .
C15 C 0.5739(2) 0.7051(2) 0.53473(17) 0.0238(4) Uani 1 1 d . . .
H15 H 0.4560 0.7096 0.4894 0.029 Uiso 1 1 calc R . .
C16 C 0.9740(2) 0.5770(2) 0.47696(17) 0.0225(4) Uani 1 1 d . . .
H16A H 1.0787 0.6509 0.4950 0.027 Uiso 1 1 calc R . .
H16B H 0.9184 0.5661 0.3858 0.027 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 O3 2.0435(12) . ?
Zn1 N1 2.0815(14) . ?
Zn1 N2 2.0858(14) . ?
Zn1 O1 2.1212(13) . ?
Zn1 O2 2.2020(14) . ?
Zn1 O4 2.4100(14) . ?
Zn1 C1 2.4814(18) . ?
Zn1 C3 2.5434(18) . ?
O1 C1 1.266(2) . ?
N1 C9 1.339(2) . ?
N1 C5 1.340(2) . ?
C1 O2 1.249(2) . ?
C1 C2 1.490(2) . ?
N2 C15 1.335(2) . ?
N2 C11 1.342(2) . ?
C2 C2 1.320(4) 2_576 ?
O3 C3 1.272(2) . ?
C3 O4 1.248(2) . ?
C3 C4 1.490(2) . ?
C4 C4 1.316(4) 2_667 ?
C5 C6 1.381(3) . ?
C6 C7 1.391(3) . ?
C7 C8 1.386(3) . ?
C7 C10 1.513(3) . ?
C8 C9 1.377(3) . ?
C10 C10 1.532(4) 2_787 ?
C11 C12 1.378(2) . ?
C12 C13 1.390(2) . ?
C13 C14 1.387(3) . ?
C13 C16 1.505(2) . ?
C14 C15 1.382(3) . ?
C16 C16 1.534(3) 2_766 ?

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
O3 Zn1 N1 95.60(5) . . ?
O3 Zn1 N2 96.93(5) . . ?
N1 Zn1 N2 95.77(6) . . ?
O3 Zn1 O1 152.96(6) . . ?
N1 Zn1 O1 108.40(5) . . ?
N2 Zn1 O1 92.95(5) . . ?
O3 Zn1 O2 105.44(5) . . ?
N1 Zn1 O2 95.83(5) . . ?
N2 Zn1 O2 153.59(5) . . ?
O1 Zn1 O2 60.85(5) . . ?
O3 Zn1 O4 58.67(5) . . ?
N1 Zn1 O4 154.17(5) . . ?
N2 Zn1 O4 90.22(5) . . ?
O1 Zn1 O4 96.32(5) . . ?
O2 Zn1 O4 89.59(5) . . ?
O3 Zn1 C1 131.67(6) . . ?
N1 Zn1 C1 104.40(6) . . ?
N2 Zn1 C1 123.52(6) . . ?
O1 Zn1 C1 30.67(6) . . ?
O2 Zn1 C1 30.18(6) . . ?
O4 Zn1 C1 92.92(5) . . ?
O3 Zn1 C3 29.72(6) . . ?
N1 Zn1 C3 125.32(6) . . ?
N2 Zn1 C3 92.65(6) . . ?
O1 Zn1 C3 125.00(6) . . ?
O2 Zn1 C3 99.80(5) . . ?
O4 Zn1 C3 29.02(5) . . ?
C1 Zn1 C3 115.02(6) . . ?
C1 O1 Zn1 90.59(11) . . ?
C9 N1 C5 117.58(15) . . ?
C9 N1 Zn1 120.90(12) . . ?
C5 N1 Zn1 121.48(12) . . ?
O2 C1 O1 121.15(17) . . ?
O2 C1 C2 119.30(18) . . ?
O1 C1 C2 119.53(17) . . ?
O2 C1 Zn1 62.43(10) . . ?
O1 C1 Zn1 58.73(9) . . ?
C2 C1 Zn1 176.47(13) . . ?
C1 O2 Zn1 87.39(11) . . ?
C15 N2 C11 117.45(15) . . ?
C15 N2 Zn1 123.32(12) . . ?
C11 N2 Zn1 119.22(11) . . ?
C2 C2 C1 123.6(2) 2_576 . ?
C3 O3 Zn1 97.47(11) . . ?
O4 C3 O3 122.16(16) . . ?
O4 C3 C4 119.18(16) . . ?
O3 C3 C4 118.66(16) . . ?
O4 C3 Zn1 69.55(10) . . ?
O3 C3 Zn1 52.81(8) . . ?
C4 C3 Zn1 170.16(13) . . ?
C3 O4 Zn1 81.43(11) . . ?
C4 C4 C3 123.1(2) 2_667 . ?
N1 C5 C6 122.59(17) . . ?
C5 C6 C7 120.08(17) . . ?
C8 C7 C6 116.71(17) . . ?
C8 C7 C10 121.36(17) . . ?
C6 C7 C10 121.90(17) . . ?
C9 C8 C7 120.19(18) . . ?
N1 C9 C8 122.85(17) . . ?
C7 C10 C10 113.0(2) . 2_787 ?
N2 C11 C12 122.86(16) . . ?
C11 C12 C13 119.68(16) . . ?
C14 C13 C12 117.34(16) . . ?
C14 C13 C16 122.17(16) . . ?
C12 C13 C16 120.50(16) . . ?
C15 C14 C13 119.47(17) . . ?
N2 C15 C14 123.15(16) . . ?
C13 C16 C16 111.20(18) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_LJB_1_200K
_database_code_depnum_ccdc_archive 'CCDC 1480773'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.17940(10)
_cell_length_b                   8.85960(10)
_cell_length_c                   11.3396(2)
_cell_angle_alpha                92.3730(10)
_cell_angle_beta                 107.6790(10)
_cell_angle_gamma                95.3090(10)
_cell_volume                     777.476(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5669
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.12

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_T_max  0.8760
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10738
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         26.12
_reflns_number_total             3087
_reflns_number_gt                2897
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0248P)²+0.3871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3087
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47571(2) 0.85876(2) 0.743889(17) 0.01777(7) Uani 1 1 d . . .
O1 O 0.29721(16) 0.90853(15) 0.57457(13) 0.0320(3) Uani 1 1 d . . .
N1 N 0.64822(18) 1.05211(16) 0.81628(13) 0.0206(3) Uani 1 1 d . . .
C1 C 0.2013(2) 0.9587(2) 0.63205(18) 0.0266(4) Uani 1 1 d . . .
O2 O 0.24276(18) 0.96335(17) 0.74766(13) 0.0357(3) Uani 1 1 d . . .
N2 N 0.63052(18) 0.75794(16) 0.65420(13) 0.0205(3) Uani 1 1 d . . .
C2 C 0.0326(2) 1.0094(2) 0.56087(17) 0.0247(4) Uani 1 1 d . . .
H2 H -0.0313 1.0580 0.6058 0.030 Uiso 1 1 calc R . .
O3 O 0.54463(18) 0.74481(14) 0.90127(12) 0.0286(3) Uani 1 1 d . . .
C3 C 0.4421(2) 0.6245(2) 0.86058(16) 0.0237(4) Uani 1 1 d . . .
O4 O 0.33198(18) 0.61159(16) 0.75622(12) 0.0332(3) Uani 1 1 d . . .
C4 C 0.4547(2) 0.4940(2) 0.94093(16) 0.0235(4) Uani 1 1 d . . .
H4 H 0.3945 0.3981 0.9050 0.028 Uiso 1 1 calc R . .
C5 C 0.7058(2) 1.0915(2) 0.93837(16) 0.0251(4) Uani 1 1 d . . .
H5 H 0.6632 1.0313 0.9923 0.030 Uiso 1 1 calc R . .
C6 C 0.8247(2) 1.2162(2) 0.98879(17) 0.0289(4) Uani 1 1 d . . .
H6 H 0.8610 1.2410 1.0758 0.035 Uiso 1 1 calc R . .
C7 C 0.8916(2) 1.3056(2) 0.91269(18) 0.0274(4) Uani 1 1 d . . .
C8 C 0.8298(3) 1.2640(2) 0.78674(19) 0.0366(5) Uani 1 1 d . . .
H8 H 0.8698 1.3224 0.7306 0.044 Uiso 1 1 calc R . .
C9 C 0.7107(3) 1.1385(2) 0.74231(17) 0.0312(4) Uani 1 1 d . . .
H9 H 0.6712 1.1121 0.6555 0.037 Uiso 1 1 calc R . .
C10 C 1.0293(3) 1.4381(2) 0.9647(2) 0.0330(4) Uani 1 1 d . . .
H10A H 1.0627 1.4828 0.8956 0.040 Uiso 1 1 calc R . .
H10B H 1.1328 1.4003 1.0212 0.040 Uiso 1 1 calc R . .
C11 C 0.7959(2) 0.7471(2) 0.71685(16) 0.0247(4) Uani 1 1 d . . .
H11 H 0.8378 0.7826 0.8020 0.030 Uiso 1 1 calc R . .
C12 C 0.9082(2) 0.6868(2) 0.66367(16) 0.0240(4) Uani 1 1 d . . .
H12 H 1.0242 0.6797 0.7121 0.029 Uiso 1 1 calc R . .
C13 C 0.8511(2) 0.63653(19) 0.53885(16) 0.0214(4) Uani 1 1 d . . .
C14 C 0.6792(2) 0.6448(2) 0.47471(17) 0.0282(4) Uani 1 1 d . . .
H14 H 0.6337 0.6091 0.3897 0.034 Uiso 1 1 calc R . .
C15 C 0.5741(2) 0.7055(2) 0.53508(17) 0.0265(4) Uani 1 1 d . . .
H15 H 0.4563 0.7102 0.4898 0.032 Uiso 1 1 calc R . .
C16 C 0.9743(2) 0.5772(2) 0.47745(17) 0.0250(4) Uani 1 1 d . . .
H16A H 1.0792 0.6508 0.4962 0.030 Uiso 1 1 calc R . .
H16B H 0.9193 0.5671 0.3864 0.030 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 O3 2.0409(12) . ?
Zn1 N1 2.0814(14) . ?
Zn1 N2 2.0861(14) . ?
Zn1 O1 2.1211(13) . ?
Zn1 O2 2.2055(15) . ?
Zn1 O4 2.4178(14) . ?
Zn1 C1 2.4826(18) . ?
Zn1 C3 2.5453(18) . ?
O1 C1 1.261(2) . ?
N1 C9 1.339(2) . ?
N1 C5 1.339(2) . ?
C1 O2 1.248(2) . ?
C1 C2 1.492(2) . ?
N2 C15 1.335(2) . ?
N2 C11 1.338(2) . ?
C2 C2 1.317(4) 2_576 ?
O3 C3 1.270(2) . ?
C3 O4 1.244(2) . ?
C3 C4 1.493(2) . ?
C4 C4 1.314(4) 2_667 ?
C5 C6 1.380(3) . ?
C6 C7 1.391(3) . ?
C7 C8 1.384(3) . ?
C7 C10 1.513(3) . ?
C8 C9 1.376(3) . ?
C10 C10 1.527(4) 2_787 ?
C11 C12 1.376(2) . ?
C12 C13 1.388(2) . ?
C13 C14 1.383(3) . ?
C13 C16 1.507(2) . ?
C14 C15 1.382(3) . ?
C16 C16 1.531(3) 2_766 ?

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
O3 Zn1 N1 95.73(5) . . ?
O3 Zn1 N2 97.06(5) . . ?
N1 Zn1 N2 95.81(6) . . ?
O3 Zn1 O1 152.70(6) . . ?
N1 Zn1 O1 108.47(5) . . ?
N2 Zn1 O1 92.95(5) . . ?
O3 Zn1 O2 105.47(5) . . ?
N1 Zn1 O2 95.79(5) . . ?
N2 Zn1 O2 153.41(6) . . ?
O1 Zn1 O2 60.66(5) . . ?
O3 Zn1 O4 58.44(5) . . ?
N1 Zn1 O4 154.06(5) . . ?
N2 Zn1 O4 90.22(5) . . ?
O1 Zn1 O4 96.33(5) . . ?
O2 Zn1 O4 89.72(5) . . ?
O3 Zn1 C1 131.58(6) . . ?
N1 Zn1 C1 104.45(6) . . ?
N2 Zn1 C1 123.36(6) . . ?
O1 Zn1 C1 30.52(6) . . ?
O2 Zn1 C1 30.15(6) . . ?
O4 Zn1 C1 92.99(5) . . ?
O3 Zn1 C3 29.62(5) . . ?
N1 Zn1 C3 125.35(6) . . ?
N2 Zn1 C3 92.71(6) . . ?
O1 Zn1 C3 124.87(6) . . ?
O2 Zn1 C3 99.88(6) . . ?
O4 Zn1 C3 28.88(5) . . ?
C1 Zn1 C3 114.98(6) . . ?
C1 O1 Zn1 90.80(11) . . ?
C9 N1 C5 117.57(15) . . ?
C9 N1 Zn1 120.85(12) . . ?
C5 N1 Zn1 121.53(12) . . ?
O2 C1 O1 121.21(17) . . ?
O2 C1 C2 119.16(18) . . ?
O1 C1 C2 119.61(17) . . ?
O2 C1 Zn1 62.55(10) . . ?
O1 C1 Zn1 58.69(9) . . ?
C2 C1 Zn1 176.54(13) . . ?
C1 O2 Zn1 87.30(12) . . ?
C15 N2 C11 117.41(15) . . ?
C15 N2 Zn1 123.27(12) . . ?
C11 N2 Zn1 119.31(12) . . ?
C2 C2 C1 123.6(2) 2_576 . ?
C3 O3 Zn1 97.78(11) . . ?
O4 C3 O3 122.27(16) . . ?
O4 C3 C4 119.01(16) . . ?
O3 C3 C4 118.72(16) . . ?
O4 C3 Zn1 69.86(10) . . ?
O3 C3 Zn1 52.60(8) . . ?
C4 C3 Zn1 170.09(13) . . ?
C3 O4 Zn1 81.25(11) . . ?
C4 C4 C3 122.9(2) 2_667 . ?
N1 C5 C6 122.51(17) . . ?
C5 C6 C7 120.26(17) . . ?
C8 C7 C6 116.46(17) . . ?
C8 C7 C10 121.48(17) . . ?
C6 C7 C10 122.02(17) . . ?
C9 C8 C7 120.39(18) . . ?
N1 C9 C8 122.78(17) . . ?
C7 C10 C10 113.0(2) . 2_787 ?
N2 C11 C12 123.03(16) . . ?
C11 C12 C13 119.60(16) . . ?
C14 C13 C12 117.35(16) . . ?
C14 C13 C16 122.27(16) . . ?
C12 C13 C16 120.37(16) . . ?
C15 C14 C13 119.55(17) . . ?
N2 C15 C14 123.01(17) . . ?
C13 C16 C16 111.29(18) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.12
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_LJB_1_220K
_database_code_depnum_ccdc_archive 'CCDC 1480774'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.18160(10)
_cell_length_b                   8.85370(10)
_cell_length_c                   11.3600(2)
_cell_angle_alpha                92.3840(10)
_cell_angle_beta                 107.7050(10)
_cell_angle_gamma                95.2330(10)
_cell_volume                     778.558(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    5478
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.01

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_T_max  0.8761
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10740
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         26.12
_reflns_number_total             3086
_reflns_number_gt                2891
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0270P)²+0.4327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3086
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47612(3) 0.85882(2) 0.743996(18) 0.01960(8) Uani 1 1 d . . .
O1 O 0.29724(18) 0.90872(16) 0.57471(14) 0.0357(3) Uani 1 1 d . . .
N1 N 0.64813(19) 1.05246(17) 0.81658(14) 0.0228(3) Uani 1 1 d . . .
C1 C 0.2013(2) 0.9590(2) 0.63184(19) 0.0297(4) Uani 1 1 d . . .
O2 O 0.24282(19) 0.96378(18) 0.74726(14) 0.0403(4) Uani 1 1 d . . .
N2 N 0.63100(19) 0.75828(17) 0.65426(14) 0.0223(3) Uani 1 1 d . . .
C2 C 0.0325(2) 1.0093(2) 0.56069(18) 0.0273(4) Uani 1 1 d . . .
H2 H -0.0310 1.0571 0.6050 0.033 Uiso 1 1 calc R . .
O3 O 0.54430(19) 0.74447(15) 0.90091(12) 0.0321(3) Uani 1 1 d . . .
C3 C 0.4424(2) 0.6244(2) 0.86059(17) 0.0261(4) Uani 1 1 d . . .
O4 O 0.33253(19) 0.61109(17) 0.75618(13) 0.0369(3) Uani 1 1 d . . .
C4 C 0.4551(2) 0.4942(2) 0.94060(17) 0.0259(4) Uani 1 1 d . . .
H4 H 0.3964 0.3992 0.9048 0.031 Uiso 1 1 calc R . .
C5 C 0.7057(3) 1.0914(2) 0.93837(17) 0.0279(4) Uani 1 1 d . . .
H5 H 0.6638 1.0316 0.9917 0.034 Uiso 1 1 calc R . .
C6 C 0.8246(3) 1.2166(2) 0.98858(18) 0.0326(5) Uani 1 1 d . . .
H6 H 0.8606 1.2413 1.0745 0.039 Uiso 1 1 calc R . .
C7 C 0.8912(3) 1.3060(2) 0.91279(19) 0.0314(4) Uani 1 1 d . . .
C8 C 0.8293(3) 1.2644(2) 0.7871(2) 0.0410(5) Uani 1 1 d . . .
H8 H 0.8687 1.3222 0.7316 0.049 Uiso 1 1 calc R . .
C9 C 0.7104(3) 1.1389(2) 0.74291(18) 0.0353(5) Uani 1 1 d . . .
H9 H 0.6712 1.1128 0.6571 0.042 Uiso 1 1 calc R . .
C10 C 1.0292(3) 1.4381(2) 0.9649(2) 0.0378(5) Uani 1 1 d . . .
H10A H 1.0626 1.4822 0.8967 0.045 Uiso 1 1 calc R . .
H10B H 1.1314 1.4002 1.0208 0.045 Uiso 1 1 calc R . .
C11 C 0.7965(2) 0.7473(2) 0.71687(17) 0.0268(4) Uani 1 1 d . . .
H11 H 0.8380 0.7826 0.8009 0.032 Uiso 1 1 calc R . .
C12 C 0.9088(2) 0.6866(2) 0.66372(17) 0.0270(4) Uani 1 1 d . . .
H12 H 1.0234 0.6792 0.7115 0.032 Uiso 1 1 calc R . .
C13 C 0.8513(2) 0.6364(2) 0.53889(18) 0.0246(4) Uani 1 1 d . . .
C14 C 0.6797(3) 0.6451(2) 0.47502(18) 0.0307(4) Uani 1 1 d . . .
H14 H 0.6348 0.6101 0.3910 0.037 Uiso 1 1 calc R . .
C15 C 0.5743(3) 0.7057(2) 0.53551(18) 0.0296(4) Uani 1 1 d . . .
H15 H 0.4576 0.7100 0.4909 0.036 Uiso 1 1 calc R . .
C16 C 0.9743(3) 0.5773(2) 0.47743(18) 0.0274(4) Uani 1 1 d . . .
H16A H 1.0779 0.6501 0.4958 0.033 Uiso 1 1 calc R . .
H16B H 0.9196 0.5672 0.3874 0.033 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 O3 2.0401(13) . ?
Zn1 N1 2.0823(15) . ?
Zn1 N2 2.0865(15) . ?
Zn1 O1 2.1242(14) . ?
Zn1 O2 2.2073(16) . ?
Zn1 O4 2.4216(15) . ?
Zn1 C1 2.4858(19) . ?
Zn1 C3 2.5462(19) . ?
O1 C1 1.259(3) . ?
N1 C9 1.337(3) . ?
N1 C5 1.338(2) . ?
C1 O2 1.248(2) . ?
C1 C2 1.491(3) . ?
N2 C15 1.334(2) . ?
N2 C11 1.339(2) . ?
C2 C2 1.315(4) 2_576 ?
O3 C3 1.265(2) . ?
C3 O4 1.245(2) . ?
C3 C4 1.489(3) . ?
C4 C4 1.320(4) 2_667 ?
C5 C6 1.384(3) . ?
C6 C7 1.388(3) . ?
C7 C8 1.383(3) . ?
C7 C10 1.513(3) . ?
C8 C9 1.376(3) . ?
C10 C10 1.524(4) 2_787 ?
C11 C12 1.377(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.381(3) . ?
C13 C16 1.506(3) . ?
C14 C15 1.385(3) . ?
C16 C16 1.531(4) 2_766 ?

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
O3 Zn1 N1 95.86(6) . . ?
O3 Zn1 N2 97.26(6) . . ?
N1 Zn1 N2 95.89(6) . . ?
O3 Zn1 O1 152.49(6) . . ?
N1 Zn1 O1 108.50(6) . . ?
N2 Zn1 O1 92.88(6) . . ?
O3 Zn1 O2 105.48(6) . . ?
N1 Zn1 O2 95.68(6) . . ?
N2 Zn1 O2 153.22(6) . . ?
O1 Zn1 O2 60.52(6) . . ?
O3 Zn1 O4 58.29(5) . . ?
N1 Zn1 O4 154.03(5) . . ?
N2 Zn1 O4 90.28(6) . . ?
O1 Zn1 O4 96.30(5) . . ?
O2 Zn1 O4 89.80(6) . . ?
O3 Zn1 C1 131.50(7) . . ?
N1 Zn1 C1 104.39(6) . . ?
N2 Zn1 C1 123.20(7) . . ?
O1 Zn1 C1 30.41(6) . . ?
O2 Zn1 C1 30.11(6) . . ?
O4 Zn1 C1 93.02(6) . . ?
O3 Zn1 C3 29.47(6) . . ?
N1 Zn1 C3 125.32(6) . . ?
N2 Zn1 C3 92.92(6) . . ?
O1 Zn1 C3 124.81(6) . . ?
O2 Zn1 C3 99.90(6) . . ?
O4 Zn1 C3 28.88(5) . . ?
C1 Zn1 C3 114.95(6) . . ?
C1 O1 Zn1 90.89(12) . . ?
C9 N1 C5 117.64(16) . . ?
C9 N1 Zn1 120.79(13) . . ?
C5 N1 Zn1 121.51(12) . . ?
O2 C1 O1 121.18(18) . . ?
O2 C1 C2 119.15(19) . . ?
O1 C1 C2 119.65(18) . . ?
O2 C1 Zn1 62.50(11) . . ?
O1 C1 Zn1 58.70(10) . . ?
C2 C1 Zn1 176.41(14) . . ?
C1 O2 Zn1 87.39(13) . . ?
C15 N2 C11 117.52(16) . . ?
C15 N2 Zn1 123.19(12) . . ?
C11 N2 Zn1 119.28(12) . . ?
C2 C2 C1 123.6(2) 2_576 . ?
C3 O3 Zn1 98.03(11) . . ?
O4 C3 O3 122.31(17) . . ?
O4 C3 C4 118.89(18) . . ?
O3 C3 C4 118.80(17) . . ?
O4 C3 Zn1 69.99(11) . . ?
O3 C3 Zn1 52.50(9) . . ?
C4 C3 Zn1 170.01(14) . . ?
C3 O4 Zn1 81.13(11) . . ?
C4 C4 C3 123.2(2) 2_667 . ?
N1 C5 C6 122.27(18) . . ?
C5 C6 C7 120.40(18) . . ?
C8 C7 C6 116.46(18) . . ?
C8 C7 C10 121.54(19) . . ?
C6 C7 C10 121.96(19) . . ?
C9 C8 C7 120.31(19) . . ?
N1 C9 C8 122.91(18) . . ?
C7 C10 C10 112.9(2) . 2_787 ?
N2 C11 C12 123.00(17) . . ?
C11 C12 C13 119.53(17) . . ?
C14 C13 C12 117.40(17) . . ?
C14 C13 C16 122.25(17) . . ?
C12 C13 C16 120.35(17) . . ?
C13 C14 C15 119.61(18) . . ?
N2 C15 C14 122.90(18) . . ?
C13 C16 C16 111.15(19) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.12
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_LJB_1_240K
_database_code_depnum_ccdc_archive 'CCDC 1480775'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.18380(10)
_cell_length_b                   8.84960(10)
_cell_length_c                   11.3819(2)
_cell_angle_alpha                92.3840(10)
_cell_angle_beta                 107.7400(10)
_cell_angle_gamma                95.1600(10)
_cell_volume                     779.865(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    5304
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.07

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_T_max  0.8763
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10791
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.15
_reflns_number_total             3107
_reflns_number_gt                2891
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0287P)²+0.4578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3107
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47668(3) 0.85894(2) 0.744143(19) 0.02161(8) Uani 1 1 d . . .
O1 O 0.29760(19) 0.90874(18) 0.57495(15) 0.0404(4) Uani 1 1 d . . .
N1 N 0.6483(2) 1.05249(18) 0.81698(15) 0.0251(3) Uani 1 1 d . . .
C1 C 0.2015(3) 0.9594(2) 0.6318(2) 0.0334(5) Uani 1 1 d . . .
O2 O 0.2428(2) 0.9639(2) 0.74664(15) 0.0452(4) Uani 1 1 d . . .
N2 N 0.6316(2) 0.75840(18) 0.65439(15) 0.0248(3) Uani 1 1 d . . .
C2 C 0.0327(3) 1.0096(2) 0.56042(19) 0.0301(4) Uani 1 1 d . . .
H2 H -0.0306 1.0579 0.6045 0.036 Uiso 1 1 calc R . .
O3 O 0.5444(2) 0.74449(16) 0.90052(13) 0.0354(3) Uani 1 1 d . . .
C3 C 0.4425(3) 0.6238(2) 0.86022(19) 0.0290(4) Uani 1 1 d . . .
O4 O 0.3331(2) 0.60997(18) 0.75636(14) 0.0406(4) Uani 1 1 d . . .
C4 C 0.4554(3) 0.4939(2) 0.94086(19) 0.0284(4) Uani 1 1 d . . .
H4 H 0.3968 0.3987 0.9054 0.034 Uiso 1 1 calc R . .
C5 C 0.7061(3) 1.0914(2) 0.93841(19) 0.0302(4) Uani 1 1 d . . .
H5 H 0.6650 1.0311 0.9916 0.036 Uiso 1 1 calc R . .
C6 C 0.8239(3) 1.2166(3) 0.9887(2) 0.0361(5) Uani 1 1 d . . .
H6 H 0.8592 1.2415 1.0745 0.043 Uiso 1 1 calc R . .
C7 C 0.8906(3) 1.3060(2) 0.9131(2) 0.0351(5) Uani 1 1 d . . .
C8 C 0.8285(4) 1.2649(3) 0.7876(2) 0.0470(6) Uani 1 1 d . . .
H8 H 0.8675 1.3231 0.7323 0.056 Uiso 1 1 calc R . .
C9 C 0.7102(3) 1.1394(3) 0.7434(2) 0.0396(5) Uani 1 1 d . . .
H9 H 0.6711 1.1134 0.6577 0.048 Uiso 1 1 calc R . .
C10 C 1.0288(3) 1.4380(3) 0.9648(2) 0.0428(6) Uani 1 1 d . . .
H10A H 1.0617 1.4821 0.8966 0.051 Uiso 1 1 calc R . .
H10B H 1.1312 1.4000 1.0204 0.051 Uiso 1 1 calc R . .
C11 C 0.7969(3) 0.7474(2) 0.71677(18) 0.0299(4) Uani 1 1 d . . .
H11 H 0.8386 0.7826 0.8007 0.036 Uiso 1 1 calc R . .
C12 C 0.9087(3) 0.6868(2) 0.66349(19) 0.0299(4) Uani 1 1 d . . .
H12 H 1.0234 0.6793 0.7111 0.036 Uiso 1 1 calc R . .
C13 C 0.8515(3) 0.6368(2) 0.53934(19) 0.0269(4) Uani 1 1 d . . .
C14 C 0.6798(3) 0.6450(3) 0.4758(2) 0.0346(5) Uani 1 1 d . . .
H14 H 0.6345 0.6094 0.3920 0.042 Uiso 1 1 calc R . .
C15 C 0.5752(3) 0.7060(2) 0.53606(19) 0.0315(5) Uani 1 1 d . . .
H15 H 0.4586 0.7107 0.4915 0.038 Uiso 1 1 calc R . .
C16 C 0.9745(3) 0.5771(2) 0.4778(2) 0.0305(4) Uani 1 1 d . . .
H16A H 1.0783 0.6497 0.4963 0.037 Uiso 1 1 calc R . .
H16B H 0.9198 0.5674 0.3880 0.037 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 O3 2.0373(14) . ?
Zn1 N1 2.0817(16) . ?
Zn1 N2 2.0877(16) . ?
Zn1 O1 2.1254(15) . ?
Zn1 O2 2.2083(18) . ?
Zn1 O4 2.4317(17) . ?
O1 C1 1.260(3) . ?
N1 C5 1.336(2) . ?
N1 C9 1.338(3) . ?
C1 O2 1.244(3) . ?
C1 C2 1.491(3) . ?
N2 C15 1.332(3) . ?
N2 C11 1.337(3) . ?
C2 C2 1.313(4) 2_576 ?
O3 C3 1.270(3) . ?
C3 O4 1.240(3) . ?
C3 C4 1.492(3) . ?
C4 C4 1.316(4) 2_667 ?
C5 C6 1.380(3) . ?
C6 C7 1.389(3) . ?
C7 C8 1.382(3) . ?
C7 C10 1.513(3) . ?
C8 C9 1.374(3) . ?
C10 C10 1.524(5) 2_787 ?
C11 C12 1.375(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.381(3) . ?
C13 C16 1.509(3) . ?
C14 C15 1.380(3) . ?
C16 C16 1.524(4) 2_766 ?

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
O3 Zn1 N1 95.85(6) . . ?
O3 Zn1 N2 97.40(6) . . ?
N1 Zn1 N2 95.98(6) . . ?
O3 Zn1 O1 152.33(7) . . ?
N1 Zn1 O1 108.63(6) . . ?
N2 Zn1 O1 92.78(6) . . ?
O3 Zn1 O2 105.54(6) . . ?
N1 Zn1 O2 95.73(6) . . ?
N2 Zn1 O2 152.97(6) . . ?
O1 Zn1 O2 60.36(6) . . ?
O3 Zn1 O4 58.16(5) . . ?
N1 Zn1 O4 153.90(6) . . ?
N2 Zn1 O4 90.24(6) . . ?
O1 Zn1 O4 96.30(6) . . ?
O2 Zn1 O4 89.86(6) . . ?
C1 O1 Zn1 90.98(13) . . ?
C5 N1 C9 117.53(17) . . ?
C5 N1 Zn1 121.71(13) . . ?
C9 N1 Zn1 120.71(14) . . ?
O2 C1 O1 121.00(19) . . ?
O2 C1 C2 119.4(2) . . ?
O1 C1 C2 119.6(2) . . ?
C1 O2 Zn1 87.64(14) . . ?
C15 N2 C11 117.39(17) . . ?
C15 N2 Zn1 123.33(13) . . ?
C11 N2 Zn1 119.27(13) . . ?
C2 C2 C1 123.9(3) 2_576 . ?
C3 O3 Zn1 98.22(12) . . ?
O4 C3 O3 122.42(19) . . ?
O4 C3 C4 118.89(19) . . ?
O3 C3 C4 118.69(18) . . ?
C3 O4 Zn1 80.96(12) . . ?
C4 C4 C3 123.2(2) 2_667 . ?
N1 C5 C6 122.52(19) . . ?
C5 C6 C7 120.3(2) . . ?
C8 C7 C6 116.5(2) . . ?
C8 C7 C10 121.4(2) . . ?
C6 C7 C10 122.1(2) . . ?
C9 C8 C7 120.4(2) . . ?
N1 C9 C8 122.8(2) . . ?
C7 C10 C10 113.0(2) . 2_787 ?
N2 C11 C12 122.86(18) . . ?
C11 C12 C13 119.74(18) . . ?
C14 C13 C12 117.29(18) . . ?
C14 C13 C16 122.23(19) . . ?
C12 C13 C16 120.47(18) . . ?
C15 C14 C13 119.51(19) . . ?
N2 C15 C14 123.14(19) . . ?
C13 C16 C16 111.3(2) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.15
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_LJB_1_260K
_database_code_depnum_ccdc_archive 'CCDC 1480776'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.18600(10)
_cell_length_b                   8.84680(10)
_cell_length_c                   11.40590(10)
_cell_angle_alpha                92.3810(10)
_cell_angle_beta                 107.7820(10)
_cell_angle_gamma                95.0890(10)
_cell_volume                     781.397(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    5121
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.79

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6916
_exptl_absorpt_correction_T_max  0.8765
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      260(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10816
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.13
_reflns_number_total             3109
_reflns_number_gt                2884
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0307P)²+0.4152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3109
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47734(3) 0.85902(2) 0.744205(19) 0.02368(8) Uani 1 1 d . . .
O1 O 0.2976(2) 0.90894(19) 0.57529(16) 0.0449(4) Uani 1 1 d . . .
N1 N 0.6485(2) 1.05255(18) 0.81725(15) 0.0276(4) Uani 1 1 d . . .
C1 C 0.2017(3) 0.9596(2) 0.6319(2) 0.0371(5) Uani 1 1 d . . .
O2 O 0.2430(2) 0.9645(2) 0.74623(16) 0.0505(4) Uani 1 1 d . . .
N2 N 0.6321(2) 0.75913(18) 0.65452(15) 0.0263(4) Uani 1 1 d . . .
C2 C 0.0325(3) 1.0092(2) 0.5601(2) 0.0335(5) Uani 1 1 d . . .
H2 H -0.0306 1.0563 0.6036 0.040 Uiso 1 1 calc R . .
O3 O 0.5443(2) 0.74395(17) 0.90001(14) 0.0386(4) Uani 1 1 d . . .
C3 C 0.4433(3) 0.6237(2) 0.86033(19) 0.0311(5) Uani 1 1 d . . .
O4 O 0.3342(2) 0.60902(19) 0.75638(14) 0.0448(4) Uani 1 1 d . . .
C4 C 0.4559(3) 0.4938(2) 0.94101(19) 0.0314(4) Uani 1 1 d . . .
H4 H 0.3986 0.3994 0.9060 0.038 Uiso 1 1 calc R . .
C5 C 0.7067(3) 1.0914(2) 0.93823(19) 0.0339(5) Uani 1 1 d . . .
H5 H 0.6668 1.0314 0.9909 0.041 Uiso 1 1 calc R . .
C6 C 0.8233(3) 1.2169(3) 0.9884(2) 0.0400(5) Uani 1 1 d . . .
H6 H 0.8576 1.2419 1.0731 0.048 Uiso 1 1 calc R . .
C7 C 0.8899(3) 1.3063(3) 0.9130(2) 0.0392(5) Uani 1 1 d . . .
C8 C 0.8276(4) 1.2654(3) 0.7881(2) 0.0524(7) Uani 1 1 d . . .
H8 H 0.8656 1.3232 0.7334 0.063 Uiso 1 1 calc R . .
C9 C 0.7098(3) 1.1398(3) 0.7441(2) 0.0444(6) Uani 1 1 d . . .
H9 H 0.6709 1.1143 0.6595 0.053 Uiso 1 1 calc R . .
C10 C 1.0284(3) 1.4390(3) 0.9648(3) 0.0484(6) Uani 1 1 d . . .
H10A H 1.1302 1.4013 1.0192 0.058 Uiso 1 1 calc R . .
H10B H 1.0601 1.4832 0.8973 0.058 Uiso 1 1 calc R . .
C11 C 0.7973(3) 0.7477(2) 0.71653(19) 0.0326(5) Uani 1 1 d . . .
H11 H 0.8387 0.7828 0.7994 0.039 Uiso 1 1 calc R . .
C12 C 0.9088(3) 0.6867(2) 0.66361(19) 0.0327(5) Uani 1 1 d . . .
H12 H 1.0221 0.6788 0.7108 0.039 Uiso 1 1 calc R . .
C13 C 0.8518(3) 0.6368(2) 0.53950(19) 0.0287(4) Uani 1 1 d . . .
C14 C 0.6802(3) 0.6455(3) 0.4762(2) 0.0377(5) Uani 1 1 d . . .
H14 H 0.6353 0.6108 0.3934 0.045 Uiso 1 1 calc R . .
C15 C 0.5756(3) 0.7060(3) 0.5365(2) 0.0353(5) Uani 1 1 d . . .
H15 H 0.4600 0.7100 0.4926 0.042 Uiso 1 1 calc R . .
C16 C 0.9746(3) 0.5774(2) 0.4780(2) 0.0337(5) Uani 1 1 d . . .
H16A H 1.0774 0.6491 0.4965 0.040 Uiso 1 1 calc R . .
H16B H 0.9205 0.5682 0.3892 0.040 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 O3 2.0370(15) . ?
Zn1 N1 2.0814(16) . ?
Zn1 N2 2.0848(16) . ?
Zn1 O1 2.1274(16) . ?
Zn1 O2 2.2119(19) . ?
Zn1 O4 2.4391(17) . ?
Zn1 C1 2.492(2) . ?
Zn1 C3 2.553(2) . ?
O1 C1 1.258(3) . ?
N1 C5 1.334(3) . ?
N1 C9 1.336(3) . ?
C1 O2 1.241(3) . ?
C1 C2 1.492(3) . ?
N2 C15 1.333(3) . ?
N2 C11 1.336(3) . ?
C2 C2 1.308(4) 2_576 ?
O3 C3 1.263(3) . ?
C3 O4 1.241(3) . ?
C3 C4 1.493(3) . ?
C4 C4 1.313(4) 2_667 ?
C5 C6 1.378(3) . ?
C6 C7 1.389(3) . ?
C7 C8 1.379(3) . ?
C7 C10 1.519(3) . ?
C8 C9 1.373(3) . ?
C10 C10 1.508(5) 2_787 ?
C11 C12 1.374(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.380(3) . ?
C13 C16 1.508(3) . ?
C14 C15 1.380(3) . ?
C16 C16 1.526(4) 2_766 ?

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
O3 Zn1 N1 95.98(6) . . ?
O3 Zn1 N2 97.59(6) . . ?
N1 Zn1 N2 96.00(7) . . ?
O3 Zn1 O1 152.03(7) . . ?
N1 Zn1 O1 108.73(7) . . ?
N2 Zn1 O1 92.76(6) . . ?
O3 Zn1 O2 105.57(7) . . ?
N1 Zn1 O2 95.64(7) . . ?
N2 Zn1 O2 152.77(7) . . ?
O1 Zn1 O2 60.15(6) . . ?
O3 Zn1 O4 57.91(6) . . ?
N1 Zn1 O4 153.79(6) . . ?
N2 Zn1 O4 90.27(6) . . ?
O1 Zn1 O4 96.31(6) . . ?
O2 Zn1 O4 90.05(6) . . ?
O3 Zn1 C1 131.25(8) . . ?
N1 Zn1 C1 104.42(7) . . ?
N2 Zn1 C1 123.00(7) . . ?
O1 Zn1 C1 30.32(7) . . ?
O2 Zn1 C1 29.84(7) . . ?
O4 Zn1 C1 93.18(6) . . ?
O3 Zn1 C3 29.29(7) . . ?
N1 Zn1 C3 125.28(7) . . ?
N2 Zn1 C3 93.18(7) . . ?
O1 Zn1 C3 124.57(7) . . ?
O2 Zn1 C3 99.98(7) . . ?
O4 Zn1 C3 28.67(6) . . ?
C1 Zn1 C3 114.82(7) . . ?
C1 O1 Zn1 91.09(14) . . ?
C5 N1 C9 117.33(18) . . ?
C5 N1 Zn1 121.94(14) . . ?
C9 N1 Zn1 120.68(14) . . ?
O2 C1 O1 121.1(2) . . ?
O2 C1 C2 119.5(2) . . ?
O1 C1 C2 119.4(2) . . ?
O2 C1 Zn1 62.48(12) . . ?
O1 C1 Zn1 58.60(11) . . ?
C2 C1 Zn1 176.05(16) . . ?
C1 O2 Zn1 87.68(15) . . ?
C15 N2 C11 117.21(18) . . ?
C15 N2 Zn1 123.42(14) . . ?
C11 N2 Zn1 119.37(13) . . ?
C2 C2 C1 124.2(3) 2_576 . ?
C3 O3 Zn1 98.64(13) . . ?
O4 C3 O3 122.46(19) . . ?
O4 C3 C4 118.6(2) . . ?
O3 C3 C4 118.91(19) . . ?
O4 C3 Zn1 70.56(12) . . ?
O3 C3 Zn1 52.07(10) . . ?
C4 C3 Zn1 169.88(16) . . ?
C3 O4 Zn1 80.78(13) . . ?
C4 C4 C3 123.2(3) 2_667 . ?
N1 C5 C6 122.7(2) . . ?
C5 C6 C7 120.2(2) . . ?
C8 C7 C6 116.4(2) . . ?
C8 C7 C10 121.4(2) . . ?
C6 C7 C10 122.1(2) . . ?
C9 C8 C7 120.4(2) . . ?
N1 C9 C8 123.0(2) . . ?
C10 C10 C7 113.0(3) 2_787 . ?
N2 C11 C12 123.04(19) . . ?
C11 C12 C13 119.75(19) . . ?
C14 C13 C12 117.14(19) . . ?
C14 C13 C16 122.29(19) . . ?
C12 C13 C16 120.56(19) . . ?
C15 C14 C13 119.6(2) . . ?
N2 C15 C14 123.2(2) . . ?
C13 C16 C16 111.2(2) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.13
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_LJB_1_280K
_database_code_depnum_ccdc_archive 'CCDC 1480777'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.18820(10)
_cell_length_b                   8.84520(10)
_cell_length_c                   11.43180(10)
_cell_angle_alpha                92.3760(10)
_cell_angle_beta                 107.8370(10)
_cell_angle_gamma                95.0180(10)
_cell_volume                     783.107(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    4884
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.57

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_T_max  0.8768
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10836
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.13
_reflns_number_total             3118
_reflns_number_gt                2890
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0342P)²+0.4709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3118
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47815(3) 0.85915(3) 0.74431(2) 0.02603(9) Uani 1 1 d . . .
O1 O 0.2976(2) 0.9089(2) 0.57572(18) 0.0508(5) Uani 1 1 d . . .
N1 N 0.6487(2) 1.0527(2) 0.81752(16) 0.0306(4) Uani 1 1 d . . .
C1 C 0.2018(3) 0.9599(3) 0.6316(2) 0.0412(6) Uani 1 1 d . . .
O2 O 0.2435(2) 0.9648(2) 0.74580(18) 0.0570(5) Uani 1 1 d . . .
N2 N 0.6329(2) 0.75944(19) 0.65459(16) 0.0285(4) Uani 1 1 d . . .
C2 C 0.0325(3) 1.0094(3) 0.5598(2) 0.0374(5) Uani 1 1 d . . .
H2 H -0.0306 1.0567 0.6031 0.045 Uiso 1 1 calc R . .
O3 O 0.5440(2) 0.74385(18) 0.89954(15) 0.0426(4) Uani 1 1 d . . .
C3 C 0.4432(3) 0.6231(3) 0.8600(2) 0.0352(5) Uani 1 1 d . . .
O4 O 0.3353(2) 0.6081(2) 0.75660(16) 0.0496(4) Uani 1 1 d . . .
C4 C 0.4566(3) 0.4937(3) 0.9411(2) 0.0347(5) Uani 1 1 d . . .
H4 H 0.4003 0.3990 0.9062 0.042 Uiso 1 1 calc R . .
C5 C 0.7066(3) 1.0912(3) 0.9385(2) 0.0369(5) Uani 1 1 d . . .
H5 H 0.6671 1.0308 0.9910 0.044 Uiso 1 1 calc R . .
C6 C 0.8229(3) 1.2171(3) 0.9883(2) 0.0444(6) Uani 1 1 d . . .
H6 H 0.8572 1.2420 1.0728 0.053 Uiso 1 1 calc R . .
C7 C 0.8889(3) 1.3070(3) 0.9134(2) 0.0447(6) Uani 1 1 d . . .
C8 C 0.8270(4) 1.2655(3) 0.7887(3) 0.0603(8) Uani 1 1 d . . .
H8 H 0.8654 1.3230 0.7341 0.072 Uiso 1 1 calc R . .
C9 C 0.7096(4) 1.1404(3) 0.7448(2) 0.0492(7) Uani 1 1 d . . .
H9 H 0.6705 1.1152 0.6603 0.059 Uiso 1 1 calc R . .
C10 C 1.0281(4) 1.4391(3) 0.9650(3) 0.0552(7) Uani 1 1 d . . .
H10A H 1.1297 1.4010 1.0192 0.066 Uiso 1 1 calc R . .
H10B H 1.0596 1.4832 0.8976 0.066 Uiso 1 1 calc R . .
C11 C 0.7977(3) 0.7479(3) 0.7161(2) 0.0356(5) Uani 1 1 d . . .
H11 H 0.8393 0.7829 0.7987 0.043 Uiso 1 1 calc R . .
C12 C 0.9093(3) 0.6867(3) 0.6635(2) 0.0362(5) Uani 1 1 d . . .
H12 H 1.0227 0.6788 0.7106 0.043 Uiso 1 1 calc R . .
C13 C 0.8519(3) 0.6369(2) 0.5398(2) 0.0324(5) Uani 1 1 d . . .
C14 C 0.6804(3) 0.6456(3) 0.4768(2) 0.0420(6) Uani 1 1 d . . .
H14 H 0.6353 0.6105 0.3943 0.050 Uiso 1 1 calc R . .
C15 C 0.5762(3) 0.7067(3) 0.5368(2) 0.0385(5) Uani 1 1 d . . .
H15 H 0.4608 0.7113 0.4930 0.046 Uiso 1 1 calc R . .
C16 C 0.9749(3) 0.5772(3) 0.4781(2) 0.0380(5) Uani 1 1 d . . .
H16A H 1.0778 0.6487 0.4966 0.046 Uiso 1 1 calc R . .
H16B H 0.9207 0.5682 0.3895 0.046 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 O3 2.0347(16) . ?
Zn1 N1 2.0806(18) . ?
Zn1 N2 2.0858(17) . ?
Zn1 O1 2.1287(18) . ?
Zn1 O2 2.213(2) . ?
Zn1 O4 2.4473(19) . ?
Zn1 C1 2.498(2) . ?
Zn1 C3 2.558(2) . ?
O1 C1 1.254(3) . ?
N1 C9 1.334(3) . ?
N1 C5 1.335(3) . ?
C1 O2 1.242(3) . ?
C1 C2 1.491(3) . ?
N2 C15 1.331(3) . ?
N2 C11 1.333(3) . ?
C2 C2 1.304(5) 2_576 ?
O3 C3 1.266(3) . ?
C3 O4 1.234(3) . ?
C3 C4 1.494(3) . ?
C4 C4 1.311(4) 2_667 ?
C5 C6 1.379(3) . ?
C6 C7 1.387(4) . ?
C7 C8 1.380(4) . ?
C7 C10 1.520(3) . ?
C8 C9 1.369(4) . ?
C10 C10 1.501(6) 2_787 ?
C11 C12 1.373(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.379(3) . ?
C13 C16 1.513(3) . ?
C14 C15 1.378(3) . ?
C16 C16 1.522(4) 2_766 ?

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
O3 Zn1 N1 96.13(7) . . ?
O3 Zn1 N2 97.87(7) . . ?
N1 Zn1 N2 96.13(7) . . ?
O3 Zn1 O1 151.61(8) . . ?
N1 Zn1 O1 108.86(7) . . ?
N2 Zn1 O1 92.77(7) . . ?
O3 Zn1 O2 105.46(7) . . ?
N1 Zn1 O2 95.53(7) . . ?
N2 Zn1 O2 152.57(7) . . ?
O1 Zn1 O2 59.93(7) . . ?
O3 Zn1 O4 57.64(6) . . ?
N1 Zn1 O4 153.67(7) . . ?
N2 Zn1 O4 90.26(7) . . ?
O1 Zn1 O4 96.25(7) . . ?
O2 Zn1 O4 90.19(7) . . ?
O3 Zn1 C1 131.04(8) . . ?
N1 Zn1 C1 104.40(7) . . ?
N2 Zn1 C1 122.83(8) . . ?
O1 Zn1 C1 30.13(8) . . ?
O2 Zn1 C1 29.81(8) . . ?
O4 Zn1 C1 93.27(7) . . ?
O3 Zn1 C3 29.27(7) . . ?
N1 Zn1 C3 125.39(7) . . ?
N2 Zn1 C3 93.35(7) . . ?
O1 Zn1 C3 124.23(8) . . ?
O2 Zn1 C3 99.93(7) . . ?
O4 Zn1 C3 28.42(7) . . ?
C1 Zn1 C3 114.65(8) . . ?
C1 O1 Zn1 91.44(15) . . ?
C9 N1 C5 117.4(2) . . ?
C9 N1 Zn1 120.74(15) . . ?
C5 N1 Zn1 121.85(15) . . ?
O2 C1 O1 120.7(2) . . ?
O2 C1 C2 119.6(2) . . ?
O1 C1 C2 119.6(2) . . ?
O2 C1 Zn1 62.30(13) . . ?
O1 C1 Zn1 58.43(12) . . ?
C2 C1 Zn1 176.06(17) . . ?
C1 O2 Zn1 87.89(16) . . ?
C15 N2 C11 117.14(19) . . ?
C15 N2 Zn1 123.38(14) . . ?
C11 N2 Zn1 119.48(14) . . ?
C2 C2 C1 124.1(3) 2_576 . ?
C3 O3 Zn1 98.95(14) . . ?
O4 C3 O3 122.4(2) . . ?
O4 C3 C4 118.8(2) . . ?
O3 C3 C4 118.8(2) . . ?
O4 C3 Zn1 70.79(13) . . ?
O3 C3 Zn1 51.78(11) . . ?
C4 C3 Zn1 169.47(17) . . ?
C3 O4 Zn1 80.79(14) . . ?
C4 C4 C3 123.5(3) 2_667 . ?
N1 C5 C6 122.4(2) . . ?
C5 C6 C7 120.5(2) . . ?
C8 C7 C6 116.2(2) . . ?
C8 C7 C10 121.3(2) . . ?
C6 C7 C10 122.4(2) . . ?
C9 C8 C7 120.4(2) . . ?
N1 C9 C8 123.1(2) . . ?
C10 C10 C7 112.8(3) 2_787 . ?
N2 C11 C12 123.2(2) . . ?
C11 C12 C13 119.6(2) . . ?
C14 C13 C12 117.2(2) . . ?
C14 C13 C16 122.3(2) . . ?
C12 C13 C16 120.5(2) . . ?
C15 C14 C13 119.6(2) . . ?
N2 C15 C14 123.2(2) . . ?
C13 C16 C16 111.0(2) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.13
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_LJB_1_298K
_database_code_depnum_ccdc_archive 'CCDC 1480778'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.19110(10)
_cell_length_b                   8.84810(10)
_cell_length_c                   11.4585(2)
_cell_angle_alpha                92.3430(10)
_cell_angle_beta                 107.9500(10)
_cell_angle_gamma                94.9570(10)
_cell_volume                     785.086(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4628
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.46

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_T_max  0.8770
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10809
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         26.06
_reflns_number_total             3107
_reflns_number_gt                2851
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0347P)²+0.5061P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3107
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47941(3) 0.85920(3) 0.74429(2) 0.02870(10) Uani 1 1 d . . .
O1 O 0.2976(2) 0.9088(2) 0.5758(2) 0.0567(5) Uani 1 1 d . . .
N1 N 0.6497(3) 1.0531(2) 0.81766(18) 0.0333(4) Uani 1 1 d . . .
C1 C 0.2022(3) 0.9598(3) 0.6315(3) 0.0461(7) Uani 1 1 d . . .
O2 O 0.2444(3) 0.9650(3) 0.7450(2) 0.0641(6) Uani 1 1 d . . .
N2 N 0.6337(2) 0.7601(2) 0.65425(17) 0.0316(4) Uani 1 1 d . . .
C2 C 0.0329(3) 1.0095(3) 0.5597(2) 0.0413(6) Uani 1 1 d . . .
H2 H -0.0299 1.0572 0.6029 0.050 Uiso 1 1 calc R . .
O3 O 0.5450(3) 0.7435(2) 0.89915(17) 0.0472(5) Uani 1 1 d . . .
C3 C 0.4449(3) 0.6231(3) 0.8603(2) 0.0383(6) Uani 1 1 d . . .
O4 O 0.3367(3) 0.6074(2) 0.75679(18) 0.0549(5) Uani 1 1 d . . .
C4 C 0.4570(3) 0.4937(3) 0.9412(2) 0.0389(6) Uani 1 1 d . . .
H4 H 0.4005 0.3993 0.9062 0.047 Uiso 1 1 calc R . .
C5 C 0.7101(4) 1.1407(3) 0.7455(3) 0.0543(8) Uani 1 1 d . . .
H5 H 0.6716 1.1153 0.6613 0.065 Uiso 1 1 calc R . .
C6 C 0.8262(5) 1.2666(4) 0.7895(3) 0.0676(10) Uani 1 1 d . . .
H6 H 0.8635 1.3248 0.7350 0.081 Uiso 1 1 calc R . .
C7 C 0.8880(4) 1.3076(3) 0.9134(3) 0.0509(7) Uani 1 1 d . . .
C8 C 0.8216(4) 1.2179(3) 0.9884(3) 0.0495(7) Uani 1 1 d . . .
H8 H 0.8549 1.2432 1.0726 0.059 Uiso 1 1 calc R . .
C9 C 0.7067(3) 1.0917(3) 0.9383(2) 0.0411(6) Uani 1 1 d . . .
H9 H 0.6674 1.0311 0.9905 0.049 Uiso 1 1 calc R . .
C10 C 1.0281(4) 1.4399(4) 0.9655(3) 0.0636(9) Uani 1 1 d . . .
H10A H 1.1297 1.4017 1.0198 0.076 Uiso 1 1 calc R . .
H10B H 1.0599 1.4842 0.8985 0.076 Uiso 1 1 calc R . .
C11 C 0.7990(3) 0.7481(3) 0.7162(2) 0.0383(6) Uani 1 1 d . . .
H11 H 0.8407 0.7830 0.7987 0.046 Uiso 1 1 calc R . .
C12 C 0.9100(3) 0.6866(3) 0.6633(2) 0.0396(6) Uani 1 1 d . . .
H12 H 1.0236 0.6787 0.7102 0.047 Uiso 1 1 calc R . .
C13 C 0.8521(3) 0.6365(3) 0.5400(2) 0.0361(5) Uani 1 1 d . . .
C14 C 0.6805(4) 0.6456(3) 0.4772(2) 0.0471(7) Uani 1 1 d . . .
H14 H 0.6349 0.6105 0.3949 0.057 Uiso 1 1 calc R . .
C15 C 0.5773(3) 0.7070(3) 0.5371(2) 0.0426(6) Uani 1 1 d . . .
H15 H 0.4618 0.7116 0.4933 0.051 Uiso 1 1 calc R . .
C16 C 0.9748(4) 0.5771(3) 0.4783(3) 0.0425(6) Uani 1 1 d . . .
H16A H 1.0776 0.6486 0.4968 0.051 Uiso 1 1 calc R . .
H16B H 0.9203 0.5683 0.3898 0.051 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 O3 2.0350(17) . ?
Zn1 N1 2.0834(19) . ?
Zn1 N2 2.0860(19) . ?
Zn1 O1 2.132(2) . ?
Zn1 O2 2.214(2) . ?
Zn1 O4 2.455(2) . ?
Zn1 C1 2.501(3) . ?
Zn1 C3 2.563(2) . ?
O1 C1 1.251(4) . ?
N1 C5 1.329(3) . ?
N1 C9 1.335(3) . ?
C1 O2 1.237(4) . ?
C1 C2 1.491(3) . ?
N2 C15 1.328(3) . ?
N2 C11 1.337(3) . ?
C2 C2 1.305(5) 2_576 ?
O3 C3 1.261(3) . ?
C3 O4 1.237(3) . ?
C3 C4 1.493(3) . ?
C4 C4 1.309(5) 2_667 ?
C5 C6 1.369(4) . ?
C6 C7 1.374(4) . ?
C7 C8 1.390(4) . ?
C7 C10 1.527(4) . ?
C8 C9 1.376(4) . ?
C10 C10 1.486(6) 2_787 ?
C11 C12 1.374(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.378(4) . ?
C13 C16 1.511(3) . ?
C14 C15 1.374(4) . ?
C16 C16 1.519(5) 2_766 ?

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
O3 Zn1 N1 96.27(8) . . ?
O3 Zn1 N2 98.15(8) . . ?
N1 Zn1 N2 96.25(8) . . ?
O3 Zn1 O1 151.27(8) . . ?
N1 Zn1 O1 108.95(8) . . ?
N2 Zn1 O1 92.68(8) . . ?
O3 Zn1 O2 105.54(8) . . ?
N1 Zn1 O2 95.44(8) . . ?
N2 Zn1 O2 152.19(8) . . ?
O1 Zn1 O2 59.63(8) . . ?
O3 Zn1 O4 57.42(7) . . ?
N1 Zn1 O4 153.60(7) . . ?
N2 Zn1 O4 90.36(7) . . ?
O1 Zn1 O4 96.19(7) . . ?
O2 Zn1 O4 90.28(8) . . ?
O3 Zn1 C1 130.87(9) . . ?
N1 Zn1 C1 104.37(8) . . ?
N2 Zn1 C1 122.63(9) . . ?
O1 Zn1 C1 30.01(9) . . ?
O2 Zn1 C1 29.62(9) . . ?
O4 Zn1 C1 93.27(8) . . ?
O3 Zn1 C3 29.03(8) . . ?
N1 Zn1 C3 125.31(8) . . ?
N2 Zn1 C3 93.62(8) . . ?
O1 Zn1 C3 124.15(9) . . ?
O2 Zn1 C3 100.01(8) . . ?
O4 Zn1 C3 28.43(7) . . ?
C1 Zn1 C3 114.59(9) . . ?
C1 O1 Zn1 91.51(17) . . ?
C5 N1 C9 117.4(2) . . ?
C5 N1 Zn1 120.76(17) . . ?
C9 N1 Zn1 121.82(16) . . ?
O2 C1 O1 120.7(3) . . ?
O2 C1 C2 119.7(3) . . ?
O1 C1 C2 119.5(3) . . ?
O2 C1 Zn1 62.23(15) . . ?
O1 C1 Zn1 58.47(14) . . ?
C2 C1 Zn1 176.1(2) . . ?
C1 O2 Zn1 88.14(19) . . ?
C15 N2 C11 117.1(2) . . ?
C15 N2 Zn1 123.72(16) . . ?
C11 N2 Zn1 119.23(16) . . ?
C2 C2 C1 124.3(3) 2_576 . ?
C3 O3 Zn1 99.39(15) . . ?
O4 C3 O3 122.4(2) . . ?
O4 C3 C4 118.3(2) . . ?
O3 C3 C4 119.3(2) . . ?
O4 C3 Zn1 70.96(14) . . ?
O3 C3 Zn1 51.58(12) . . ?
C4 C3 Zn1 169.92(19) . . ?
C3 O4 Zn1 80.61(16) . . ?
C4 C4 C3 123.4(3) 2_667 . ?
N1 C5 C6 123.1(3) . . ?
C5 C6 C7 120.5(3) . . ?
C6 C7 C8 116.3(3) . . ?
C6 C7 C10 121.4(3) . . ?
C8 C7 C10 122.2(3) . . ?
C9 C8 C7 120.1(3) . . ?
N1 C9 C8 122.5(2) . . ?
C10 C10 C7 112.5(3) 2_787 . ?
N2 C11 C12 122.9(2) . . ?
C11 C12 C13 119.7(2) . . ?
C14 C13 C12 117.1(2) . . ?
C14 C13 C16 122.3(2) . . ?
C12 C13 C16 120.5(2) . . ?
C15 C14 C13 119.5(2) . . ?
N2 C15 C14 123.5(2) . . ?
C13 C16 C16 111.1(3) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.06
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_LJB_1_act
_database_code_depnum_ccdc_archive 'CCDC 1480779'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn'
_chemical_formula_sum            'C16 H14 N2 O4 Zn'
_chemical_formula_weight         363.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1801(19)
_cell_length_b                   8.831(2)
_cell_length_c                   11.441(3)
_cell_angle_alpha                92.396(2)
_cell_angle_beta                 107.797(2)
_cell_angle_gamma                94.950(3)
_cell_volume                     782.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    247(2)
_cell_measurement_reflns_used    1295
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      22.34

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      247(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4385
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.93
_reflns_number_total             2989
_reflns_number_gt                2430
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0387P)²+0.3837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2989
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.52175(5) 0.64067(4) 0.75545(4) 0.03475(15) Uani 1 1 d . . .
O1 O 0.4560(4) 0.7562(3) 0.6006(2) 0.0519(7) Uani 1 1 d . . .
N2 N 0.3516(4) 0.4473(3) 0.6818(3) 0.0390(7) Uani 1 1 d . . .
O3 O 0.7022(4) 0.5909(3) 0.9243(3) 0.0623(8) Uani 1 1 d . . .
N1 N 0.3674(4) 0.7403(3) 0.8456(3) 0.0371(7) Uani 1 1 d . . .
O2 O 0.6643(4) 0.8930(3) 0.7431(3) 0.0609(8) Uani 1 1 d . . .
O4 O 0.7570(4) 0.5348(4) 0.7552(3) 0.0684(9) Uani 1 1 d . . .
C5 C 0.2019(5) 0.7521(4) 0.7840(3) 0.0434(9) Uani 1 1 d . . .
H5 H 0.1599 0.7165 0.7006 0.052 Uiso 1 1 calc R . .
C1 C 0.5569(5) 0.8771(4) 0.6400(3) 0.0427(9) Uani 1 1 d . . .
C9 C 0.4232(5) 0.7931(4) 0.9628(3) 0.0464(9) Uani 1 1 d . . .
H9 H 0.5398 0.7882 1.0073 0.056 Uiso 1 1 calc R . .
C7 C 0.1481(5) 0.8636(4) 0.9596(3) 0.0412(9) Uani 1 1 d . . .
C3 C 0.7986(5) 0.5399(4) 0.8688(4) 0.0500(10) Uani 1 1 d . . .
C13 C 0.1122(5) 0.1929(4) 0.5862(4) 0.0533(11) Uani 1 1 d . . .
C15 C 0.2936(5) 0.4084(4) 0.5616(3) 0.0450(9) Uani 1 1 d . . .
H15 H 0.3339 0.4688 0.5084 0.054 Uiso 1 1 calc R . .
C8 C 0.3194(5) 0.8545(5) 1.0224(4) 0.0527(10) Uani 1 1 d . . .
H8 H 0.3650 0.8903 1.1057 0.063 Uiso 1 1 calc R . .
C4 C 0.9678(5) 0.4907(4) 0.9407(3) 0.0449(9) Uani 1 1 d . . .
H4 H 1.0321 0.4430 0.8971 0.054 Uiso 1 1 calc R . .
C2 C 0.5426(5) 1.0057(4) 0.5581(3) 0.0430(9) Uani 1 1 d . . .
H2 H 0.5994 1.1016 0.5933 0.052 Uiso 1 1 calc R . .
C6 C 0.0916(5) 0.8132(4) 0.8362(3) 0.0459(9) Uani 1 1 d . . .
H6 H -0.0230 0.8212 0.7885 0.055 Uiso 1 1 calc R . .
C14 C 0.1773(5) 0.2835(4) 0.5122(4) 0.0508(10) Uani 1 1 d . . .
H14 H 0.1414 0.2594 0.4268 0.061 Uiso 1 1 calc R . .
C11 C 0.2909(6) 0.3589(5) 0.7540(4) 0.0596(12) Uani 1 1 d . . .
H11 H 0.3300 0.3845 0.8393 0.072 Uiso 1 1 calc R . .
C12 C 0.1752(7) 0.2333(5) 0.7107(4) 0.0714(14) Uani 1 1 d . . .
H12 H 0.1381 0.1741 0.7660 0.086 Uiso 1 1 calc R . .
C10 C 0.0249(5) 0.9228(4) 1.0216(4) 0.0476(9) Uani 1 1 d . . .
H10A H 0.0796 0.9315 1.1110 0.057 Uiso 1 1 calc R . .
H10B H -0.0792 0.8505 1.0026 0.057 Uiso 1 1 calc R . .
C16 C -0.0277(6) 0.0596(5) 0.5342(4) 0.0669(13) Uani 1 1 d . . .
H16A H -0.0598 0.0149 0.6021 0.080 Uiso 1 1 calc R . .
H16B H -0.1305 0.0981 0.4794 0.080 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 2.032(2) . ?
Zn1 N2 2.077(3) . ?
Zn1 N1 2.084(3) . ?
Zn1 O3 2.131(3) . ?
Zn1 O4 2.212(3) . ?
Zn1 O2 2.455(3) . ?
Zn1 C3 2.500(4) . ?
Zn1 C1 2.558(4) . ?
O1 C1 1.267(4) . ?
N2 C15 1.330(4) . ?
N2 C11 1.332(5) . ?
O3 C3 1.253(5) . ?
N1 C9 1.326(4) . ?
N1 C5 1.337(4) . ?
O2 C1 1.230(4) . ?
O4 C3 1.236(5) . ?
C5 C6 1.360(5) . ?
C1 C2 1.493(5) . ?
C9 C8 1.372(5) . ?
C7 C8 1.376(5) . ?
C7 C6 1.385(5) . ?
C7 C10 1.514(5) . ?
C3 C4 1.490(5) . ?
C13 C12 1.378(6) . ?
C13 C14 1.378(5) . ?
C13 C16 1.531(5) . ?
C15 C14 1.370(5) . ?
C4 C4 1.295(7) 2_767 ?
C2 C2 1.293(7) 2_676 ?
C11 C12 1.363(6) . ?
C10 C10 1.516(7) 2_577 ?
C16 C16 1.468(8) 2_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
O1 Zn1 N2 95.98(11) . . ?
O1 Zn1 N1 98.02(11) . . ?
N2 Zn1 N1 96.32(12) . . ?
O1 Zn1 O3 151.65(12) . . ?
N2 Zn1 O3 109.02(11) . . ?
N1 Zn1 O3 92.44(12) . . ?
O1 Zn1 O4 105.82(11) . . ?
N2 Zn1 O4 95.58(12) . . ?
N1 Zn1 O4 152.01(11) . . ?
O3 Zn1 O4 59.69(12) . . ?
O1 Zn1 O2 57.55(10) . . ?
N2 Zn1 O2 153.45(10) . . ?
N1 Zn1 O2 90.18(11) . . ?
O3 Zn1 O2 96.34(11) . . ?
O4 Zn1 O2 90.39(11) . . ?
O1 Zn1 C3 131.18(14) . . ?
N2 Zn1 C3 104.51(12) . . ?
N1 Zn1 C3 122.45(14) . . ?
O3 Zn1 C3 30.08(13) . . ?
O4 Zn1 C3 29.62(13) . . ?
O2 Zn1 C3 93.39(11) . . ?
O1 Zn1 C1 29.28(11) . . ?
N2 Zn1 C1 125.26(12) . . ?
N1 Zn1 C1 93.48(11) . . ?
O3 Zn1 C1 124.21(12) . . ?
O4 Zn1 C1 100.12(12) . . ?
O2 Zn1 C1 28.31(10) . . ?
C3 Zn1 C1 114.66(13) . . ?
C1 O1 Zn1 99.0(2) . . ?
C15 N2 C11 116.9(3) . . ?
C15 N2 Zn1 122.3(2) . . ?
C11 N2 Zn1 120.8(3) . . ?
C3 O3 Zn1 91.5(3) . . ?
C9 N1 C5 116.9(3) . . ?
C9 N1 Zn1 123.8(2) . . ?
C5 N1 Zn1 119.3(2) . . ?
C1 O2 Zn1 80.5(2) . . ?
C3 O4 Zn1 88.2(3) . . ?
N1 C5 C6 123.1(3) . . ?
O2 C1 O1 122.7(3) . . ?
O2 C1 C2 119.0(4) . . ?
O1 C1 C2 118.3(3) . . ?
O2 C1 Zn1 71.1(2) . . ?
O1 C1 Zn1 51.68(17) . . ?
C2 C1 Zn1 169.0(3) . . ?
N1 C9 C8 123.4(4) . . ?
C8 C7 C6 116.9(4) . . ?
C8 C7 C10 122.2(4) . . ?
C6 C7 C10 120.9(3) . . ?
O4 C3 O3 120.6(4) . . ?
O4 C3 C4 119.7(4) . . ?
O3 C3 C4 119.6(4) . . ?
O4 C3 Zn1 62.2(2) . . ?
O3 C3 Zn1 58.5(2) . . ?
C4 C3 Zn1 176.0(3) . . ?
C12 C13 C14 116.0(4) . . ?
C12 C13 C16 121.4(4) . . ?
C14 C13 C16 122.5(4) . . ?
N2 C15 C14 122.5(3) . . ?
C9 C8 C7 119.6(4) . . ?
C4 C4 C3 124.3(5) 2_767 . ?
C2 C2 C1 124.4(5) 2_676 . ?
C5 C6 C7 120.0(3) . . ?
C15 C14 C13 120.9(4) . . ?
N2 C11 C12 123.5(4) . . ?
C11 C12 C13 120.3(4) . . ?
C7 C10 C10 110.9(4) . 2_577 ?
C16 C16 C13 112.8(5) 2_556 . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.93
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_LJB_1_rehydrated
_database_code_depnum_ccdc_archive 'CCDC 1480780'
_audit_update_record             
;
2016-05-18 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 N2 O4 Zn, H2 O'
_chemical_formula_sum            'C16 H16 N2 O5 Zn'
_chemical_formula_weight         381.68

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.385(3)
_cell_length_b                   9.210(3)
_cell_length_c                   11.159(4)
_cell_angle_alpha                90.459(4)
_cell_angle_beta                 110.476(4)
_cell_angle_gamma                100.507(5)
_cell_volume                     791.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1298
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.64

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6275
_exptl_absorpt_correction_T_max  0.8579
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4403
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.91
_reflns_number_total             3026
_reflns_number_gt                2434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0796P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3026
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50805(6) 0.84746(5) 0.71819(4) 0.02768(19) Uani 1 1 d . . .
O3 O 0.3845(4) 0.6656(3) 0.7712(3) 0.0343(7) Uani 1 1 d . . .
N1 N 0.6529(4) 1.0420(4) 0.8140(3) 0.0259(7) Uani 1 1 d . . .
O4 O 0.6415(4) 0.7330(3) 0.9240(3) 0.0364(7) Uani 1 1 d . . .
C6 C 0.7863(6) 1.2921(5) 0.8044(4) 0.0345(10) Uani 1 1 d . . .
H6 H 0.8210 1.3659 0.7545 0.041 Uiso 1 1 calc R . .
C7 C 0.8169(5) 1.3261(5) 0.9331(4) 0.0295(9) Uani 1 1 d . . .
C3 C 0.4997(6) 0.6446(5) 0.8762(4) 0.0307(9) Uani 1 1 d . . .
C8 C 0.7641(5) 1.2130(5) 0.9995(4) 0.0308(9) Uani 1 1 d . . .
H8 H 0.7831 1.2310 1.0879 0.037 Uiso 1 1 calc R . .
C9 C 0.6845(5) 1.0747(5) 0.9392(4) 0.0308(9) Uani 1 1 d . . .
H9 H 0.6502 0.9990 0.9876 0.037 Uiso 1 1 calc R . .
C5 C 0.7056(5) 1.1511(5) 0.7494(4) 0.0328(10) Uani 1 1 d . . .
H5 H 0.6864 1.1301 0.6614 0.039 Uiso 1 1 calc R . .
C4 C 0.4573(6) 0.5093(5) 0.9390(4) 0.0315(9) Uani 1 1 d . . .
H4 H 0.3646 0.4324 0.8896 0.038 Uiso 1 1 calc R . .
O2 O 0.2420(4) 0.9712(3) 0.7095(3) 0.0343(7) Uani 1 1 d . . .
O1 O 0.3275(4) 0.8910(3) 0.5588(2) 0.0302(6) Uani 1 1 d . . .
N2 N 0.6616(4) 0.7573(4) 0.6399(3) 0.0280(7) Uani 1 1 d . . .
C2 C 0.0646(5) 0.9782(5) 0.4904(4) 0.0305(9) Uani 1 1 d . . .
H2 H 0.0591 0.9651 0.4044 0.037 Uiso 1 1 calc R . .
C11 C 0.8260(5) 0.7498(4) 0.7070(4) 0.0289(9) Uani 1 1 d . . .
H11 H 0.8756 0.7897 0.7938 0.035 Uiso 1 1 calc R . .
C15 C 0.5929(6) 0.7008(5) 0.5167(4) 0.0327(9) Uani 1 1 d . . .
H15 H 0.4753 0.7037 0.4684 0.039 Uiso 1 1 calc R . .
C1 C 0.2207(5) 0.9475(5) 0.5950(4) 0.0299(9) Uani 1 1 d . . .
C10 C 0.9064(5) 1.4795(5) 0.9972(4) 0.0322(9) Uani 1 1 d . . .
H10B H 0.9051 1.4844 1.0855 0.039 Uiso 1 1 calc R . .
H10A H 0.8407 1.5529 0.9494 0.039 Uiso 1 1 calc R . .
C14 C 0.6883(6) 0.6385(5) 0.4586(4) 0.0339(10) Uani 1 1 d . . .
H14 H 0.6366 0.6013 0.3711 0.041 Uiso 1 1 calc R . .
C13 C 0.8578(6) 0.6305(4) 0.5272(4) 0.0301(9) Uani 1 1 d . . .
C12 C 0.9267(5) 0.6866(5) 0.6555(4) 0.0303(9) Uani 1 1 d . . .
H12 H 1.0425 0.6811 0.7070 0.036 Uiso 1 1 calc R . .
C16 C 0.9688(6) 0.5679(5) 0.4673(4) 0.0326(10) Uani 1 1 d . . .
H16A H 1.0708 0.6452 0.4735 0.039 Uiso 1 1 calc R . .
H16B H 0.9011 0.5395 0.3752 0.039 Uiso 1 1 calc R . .
O1W O 0.1372(5) 1.2041(4) 0.8089(4) 0.0547(10) Uani 1 1 d . . .
H1W1 H 0.180(7) 1.126(7) 0.781(5) 0.069(18) Uiso 1 1 d . . .
H2W1 H 0.186(8) 1.205(7) 0.890(6) 0.08(2) Uiso 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 O1 1.991(3) . ?
Zn1 O3 2.010(3) . ?
Zn1 N1 2.024(4) . ?
Zn1 N2 2.068(3) . ?
Zn1 C3 2.588(4) . ?
O3 C3 1.275(5) . ?
N1 C5 1.341(5) . ?
N1 C9 1.348(5) . ?
O4 C3 1.248(5) . ?
C6 C5 1.378(6) . ?
C6 C7 1.390(6) . ?
C7 C8 1.381(6) . ?
C7 C10 1.514(6) . ?
C3 C4 1.482(6) . ?
C8 C9 1.372(6) . ?
C4 C4 1.328(8) 2_667 ?
O2 C1 1.237(5) . ?
O1 C1 1.287(5) . ?
N2 C11 1.333(5) . ?
N2 C15 1.348(5) . ?
C2 C2 1.304(8) 2_576 ?
C2 C1 1.492(6) . ?
C11 C12 1.377(5) . ?
C15 C14 1.383(6) . ?
C10 C10 1.525(8) 2_787 ?
C14 C13 1.375(6) . ?
C13 C12 1.396(6) . ?
C13 C16 1.507(5) . ?
C16 C16 1.536(8) 2_766 ?

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 O3 102.97(12) . . ?
O1 Zn1 N1 108.41(12) . . ?
O3 Zn1 N1 133.02(12) . . ?
O1 Zn1 N2 100.10(12) . . ?
O3 Zn1 N2 101.31(13) . . ?
N1 Zn1 N2 106.45(14) . . ?
O1 Zn1 C3 131.77(13) . . ?
O3 Zn1 C3 28.85(13) . . ?
N1 Zn1 C3 110.60(13) . . ?
N2 Zn1 C3 95.03(12) . . ?
C3 O3 Zn1 101.6(3) . . ?
C5 N1 C9 116.9(4) . . ?
C5 N1 Zn1 119.6(3) . . ?
C9 N1 Zn1 123.0(3) . . ?
C5 C6 C7 119.8(4) . . ?
C8 C7 C6 116.8(4) . . ?
C8 C7 C10 121.9(4) . . ?
C6 C7 C10 121.3(4) . . ?
O4 C3 O3 121.9(4) . . ?
O4 C3 C4 121.5(4) . . ?
O3 C3 C4 116.6(4) . . ?
O4 C3 Zn1 72.5(2) . . ?
O3 C3 Zn1 49.5(2) . . ?
C4 C3 Zn1 165.6(3) . . ?
C9 C8 C7 120.6(4) . . ?
N1 C9 C8 122.7(4) . . ?
N1 C5 C6 123.2(4) . . ?
C4 C4 C3 123.0(5) 2_667 . ?
C1 O1 Zn1 106.2(2) . . ?
C11 N2 C15 118.1(3) . . ?
C11 N2 Zn1 122.8(3) . . ?
C15 N2 Zn1 119.1(3) . . ?
C2 C2 C1 124.1(5) 2_576 . ?
N2 C11 C12 122.6(4) . . ?
N2 C15 C14 122.1(4) . . ?
O2 C1 O1 122.6(4) . . ?
O2 C1 C2 121.5(4) . . ?
O1 C1 C2 115.9(3) . . ?
C7 C10 C10 112.6(4) . 2_787 ?
C13 C14 C15 120.0(4) . . ?
C14 C13 C12 117.5(4) . . ?
C14 C13 C16 122.1(4) . . ?
C12 C13 C16 120.4(4) . . ?
C11 C12 C13 119.6(4) . . ?
C13 C16 C16 112.1(4) . 2_766 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.91
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.108
