# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1824665'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 N2'
_chemical_formula_sum            'C20 H16 N2'
_chemical_formula_weight         284.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.883(2)
_cell_length_b                   6.3386(13)
_cell_length_c                   20.211(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.61(3)
_cell_angle_gamma                90
_cell_volume                     1520.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    26359
_cell_measurement_theta_min      3.258
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26359
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.369
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3507
_reflns_number_gt                2112
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    CRYSTALMAKER
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+0.5274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3507
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61245(17) 0.2584(4) 0.21190(9) 0.0590(5) Uani 1 1 d . . . . .
H1 H 0.5732 0.1608 0.2372 0.071 Uiso 1 1 calc R U . . .
C2 C 0.71823(17) 0.2054(3) 0.19248(9) 0.0532(5) Uani 1 1 d . . . . .
H2 H 0.7502 0.0744 0.2044 0.064 Uiso 1 1 calc R U . . .
C3 C 0.77619(16) 0.3456(3) 0.15562(9) 0.0500(5) Uani 1 1 d . . . . .
H3 H 0.8488 0.3119 0.1423 0.060 Uiso 1 1 calc R U . . .
C4 C 0.72753(14) 0.5387(3) 0.13780(8) 0.0430(4) Uani 1 1 d . . . . .
C5 C 0.62064(15) 0.5765(3) 0.16029(9) 0.0515(5) Uani 1 1 d . . . . .
H5 H 0.5866 0.7064 0.1492 0.062 Uiso 1 1 calc R U . . .
C6 C 0.78106(16) 0.6991(3) 0.09760(8) 0.0493(5) Uani 1 1 d . . . . .
H6 H 0.7370 0.8167 0.0849 0.059 Uiso 1 1 calc R U . . .
C7 C 0.88523(16) 0.6942(3) 0.07754(8) 0.0495(5) Uani 1 1 d . . . . .
H7 H 0.9284 0.5754 0.0902 0.059 Uiso 1 1 calc R U . . .
C8 C 0.94115(14) 0.8523(3) 0.03797(8) 0.0426(4) Uani 1 1 d . . . . .
C9 C 0.89285(14) 1.0455(3) 0.01923(8) 0.0475(4) Uani 1 1 d . . . . .
H9 H 0.8198 1.0782 0.0319 0.057 Uiso 1 1 calc R U . . .
C10 C 0.95052(15) 1.1883(3) -0.01745(8) 0.0473(4) Uani 1 1 d . . . . .
H10 H 0.9159 1.3173 -0.0291 0.057 Uiso 1 1 calc R U . . .
C11 C 0.41151(16) -0.2278(4) 0.29880(10) 0.0616(6) Uani 1 1 d . . . . .
H11 H 0.4603 -0.3230 0.2788 0.074 Uiso 1 1 calc R U . . .
C12 C 0.36221(17) -0.2884(3) 0.35560(10) 0.0606(5) Uani 1 1 d . . . . .
H12 H 0.3782 -0.4213 0.3744 0.073 Uiso 1 1 calc R U . . .
C13 C 0.28928(17) -0.1535(3) 0.38482(9) 0.0551(5) Uani 1 1 d . . . . .
H13 H 0.2544 -0.1937 0.4237 0.066 Uiso 1 1 calc R U . . .
C14 C 0.26704(14) 0.0433(3) 0.35666(8) 0.0448(4) Uani 1 1 d . . . . .
C15 C 0.32306(16) 0.0896(3) 0.29977(9) 0.0549(5) Uani 1 1 d . . . . .
H15 H 0.3102 0.2227 0.2804 0.066 Uiso 1 1 calc R U . . .
C16 C 0.19096(15) 0.2009(3) 0.38361(9) 0.0499(5) Uani 1 1 d . . . . .
H16 H 0.1734 0.3187 0.3568 0.060 Uiso 1 1 calc R U . . .
C17 C 0.14481(14) 0.1936(3) 0.44171(9) 0.0484(5) Uani 1 1 d . . . . .
H17 H 0.1611 0.0739 0.4679 0.058 Uiso 1 1 calc R U . . .
C18 C 0.07090(14) 0.3517(3) 0.46988(8) 0.0433(4) Uani 1 1 d . . . . .
C19 C 0.03030(15) 0.3189(3) 0.53272(9) 0.0513(5) Uani 1 1 d . . . . .
H19 H 0.0505 0.1946 0.5557 0.062 Uiso 1 1 calc R U . . .
C20 C -0.03843(15) 0.4626(3) 0.56223(8) 0.0507(5) Uani 1 1 d . . . . .
H20 H -0.0638 0.4348 0.6047 0.061 Uiso 1 1 calc R U . . .
N1 N 0.56279(14) 0.4423(3) 0.19646(8) 0.0617(5) Uani 1 1 d . . . . .
N2 N 0.39372(14) -0.0398(3) 0.27033(8) 0.0647(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.337(3) . ?
C1 C2 1.375(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.366(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.389(2) . ?
C4 C6 1.465(2) . ?
C5 N1 1.333(2) . ?
C5 H5 0.9400 . ?
C6 C7 1.320(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.460(2) . ?
C7 H7 0.9400 . ?
C8 C10 1.394(2) 3_775 ?
C8 C9 1.398(3) . ?
C9 C10 1.373(2) . ?
C9 H9 0.9400 . ?
C10 C8 1.394(2) 3_775 ?
C10 H10 0.9400 . ?
C11 N2 1.336(3) . ?
C11 C12 1.367(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.370(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.391(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.386(2) . ?
C14 C16 1.469(2) . ?
C15 N2 1.333(2) . ?
C15 H15 0.9400 . ?
C16 C17 1.319(2) . ?
C16 H16 0.9400 . ?
C17 C18 1.465(2) . ?
C17 H17 0.9400 . ?
C18 C20 1.390(3) 3_566 ?
C18 C19 1.395(2) . ?
C19 C20 1.378(3) . ?
C19 H19 0.9400 . ?
C20 C18 1.390(3) 3_566 ?
C20 H20 0.9400 . ?

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
N1 C1 C2 123.09(19) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.92(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 116.21(17) . . ?
C5 C4 C6 119.23(17) . . ?
C3 C4 C6 124.56(16) . . ?
N1 C5 C4 124.85(19) . . ?
N1 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C7 C6 C4 126.24(18) . . ?
C7 C6 H6 116.9 . . ?
C4 C6 H6 116.9 . . ?
C6 C7 C8 127.48(18) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
C10 C8 C9 117.02(16) 3_775 . ?
C10 C8 C7 119.06(17) 3_775 . ?
C9 C8 C7 123.92(16) . . ?
C10 C9 C8 121.02(16) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C8 121.96(17) . 3_775 ?
C9 C10 H10 119.0 . . ?
C8 C10 H10 119.0 3_775 . ?
N2 C11 C12 123.15(19) . . ?
N2 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 119.3(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 119.69(18) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 116.08(17) . . ?
C15 C14 C16 119.39(18) . . ?
C13 C14 C16 124.53(17) . . ?
N2 C15 C14 125.2(2) . . ?
N2 C15 H15 117.4 . . ?
C14 C15 H15 117.4 . . ?
C17 C16 C14 126.43(18) . . ?
C17 C16 H16 116.8 . . ?
C14 C16 H16 116.8 . . ?
C16 C17 C18 127.06(18) . . ?
C16 C17 H17 116.5 . . ?
C18 C17 H17 116.5 . . ?
C20 C18 C19 116.84(16) 3_566 . ?
C20 C18 C17 123.81(16) 3_566 . ?
C19 C18 C17 119.35(17) . . ?
C20 C19 C18 122.14(17) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C18 121.02(16) . 3_566 ?
C19 C20 H20 119.5 . . ?
C18 C20 H20 119.5 3_566 . ?
C5 N1 C1 116.82(17) . . ?
C15 N2 C11 116.54(17) . . ?

_refine_diff_density_max         0.175
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.036

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1824666'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 N2 O4 Zn'
_chemical_formula_sum            'C32 H22 N2 O4 Zn'
_chemical_formula_weight         563.91

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

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

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

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

_cell_length_a                   10.553(2)
_cell_length_b                   13.677(3)
_cell_length_c                   17.241(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.47(3)
_cell_angle_gamma                90
_cell_volume                     2483.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    44964
_cell_measurement_theta_min      2.789
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.032
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44964
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.797
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5715
_reflns_number_gt                4886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    CRYSTALMAKER
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+1.8303P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5715
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0772
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.42087(2) 0.60125(2) 0.57111(2) 0.02372(7) Uani 1 1 d . . . . .
N1 N 0.58592(15) 0.65273(12) 0.64076(9) 0.0313(3) Uani 1 1 d . . . . .
N2 N 1.26127(15) 1.55422(12) 0.49495(9) 0.0307(3) Uani 1 1 d . . . . .
O1 O 0.31395(15) 0.58564(10) 0.67281(9) 0.0428(4) Uani 1 1 d . . . . .
O2 O 0.30912(14) 0.72837(10) 0.61796(8) 0.0377(3) Uani 1 1 d . . . . .
O3 O -0.00370(14) 0.82665(9) 0.98136(7) 0.0335(3) Uani 1 1 d . . . . .
O4 O 0.01561(13) 0.95896(9) 0.90921(8) 0.0318(3) Uani 1 1 d . . . . .
C1 C 0.6261(2) 0.60402(18) 0.70461(14) 0.0484(6) Uani 1 1 d . . . . .
H1 H 0.5858 0.5449 0.7162 0.058 Uiso 1 1 calc R U . . .
C2 C 0.7237(3) 0.6364(2) 0.75414(17) 0.0700(9) Uani 1 1 d . . . . .
H2 H 0.7486 0.6006 0.7990 0.084 Uiso 1 1 calc R U . . .
C3 C 0.7843(3) 0.7215(2) 0.73743(16) 0.0590(7) Uani 1 1 d . . . . .
H3 H 0.8511 0.7446 0.7711 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7474(2) 0.77366(16) 0.67105(13) 0.0415(5) Uani 1 1 d . . . . .
C5 C 0.6461(2) 0.73571(14) 0.62470(12) 0.0356(4) Uani 1 1 d . . . . .
H5 H 0.6186 0.7704 0.5797 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8164(2) 0.86349(18) 0.65391(15) 0.0502(6) Uani 1 1 d . . . . .
H6 H 0.8764 0.8852 0.6926 0.060 Uiso 1 1 calc R U . . .
C7 C 0.8041(2) 0.91648(17) 0.59149(14) 0.0446(5) Uani 1 1 d . . . . .
H7 H 0.7443 0.8957 0.5523 0.054 Uiso 1 1 calc R U . . .
C8 C 0.8762(2) 1.00711(16) 0.57646(14) 0.0422(5) Uani 1 1 d . . . . .
C9 C 0.8299(2) 1.07099(18) 0.51969(15) 0.0464(5) Uani 1 1 d . . . . .
H9 H 0.7547 1.0551 0.4904 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8910(2) 1.15757(16) 0.50484(14) 0.0431(5) Uani 1 1 d . . . . .
H10 H 0.8561 1.1994 0.4659 0.052 Uiso 1 1 calc R U . . .
C11 C 1.0028(2) 1.18441(15) 0.54608(13) 0.0398(5) Uani 1 1 d . . . . .
C12 C 1.0492(2) 1.11997(19) 0.60362(15) 0.0509(6) Uani 1 1 d . . . . .
H12 H 1.1240 1.1357 0.6334 0.061 Uiso 1 1 calc R U . . .
C13 C 0.9869(2) 1.03279(18) 0.61788(15) 0.0505(6) Uani 1 1 d . . . . .
H13 H 1.0211 0.9904 0.6567 0.061 Uiso 1 1 calc R U . . .
C14 C 1.0718(2) 1.27504(16) 0.53070(14) 0.0439(5) Uani 1 1 d . . . . .
H14 H 1.1390 1.2921 0.5664 0.053 Uiso 1 1 calc R U . . .
C15 C 1.0482(2) 1.33455(16) 0.47147(13) 0.0418(5) Uani 1 1 d . . . . .
H15 H 0.9831 1.3155 0.4350 0.050 Uiso 1 1 calc R U . . .
C16 C 1.11227(19) 1.42728(16) 0.45602(12) 0.0362(4) Uani 1 1 d . . . . .
C17 C 1.0810(2) 1.47912(19) 0.38835(14) 0.0501(6) Uani 1 1 d . . . . .
H17 H 1.0210 1.4536 0.3512 0.060 Uiso 1 1 calc R U . . .
C18 C 1.1377(2) 1.5678(2) 0.37555(15) 0.0525(6) Uani 1 1 d . . . . .
H18 H 1.1157 1.6037 0.3302 0.063 Uiso 1 1 calc R U . . .
C19 C 1.2268(2) 1.60317(15) 0.42966(13) 0.0392(5) Uani 1 1 d . . . . .
H19 H 1.2650 1.6639 0.4207 0.047 Uiso 1 1 calc R U . . .
C20 C 1.20324(18) 1.46922(14) 0.50750(11) 0.0322(4) Uani 1 1 d . . . . .
H20 H 1.2253 1.4358 0.5540 0.039 Uiso 1 1 calc R U . . .
C21 C 0.19874(16) 0.71290(12) 0.73414(9) 0.0233(3) Uani 1 1 d . . . . .
C22 C 0.19206(18) 0.81303(13) 0.73836(10) 0.0288(4) Uani 1 1 d . . . . .
H22 H 0.2282 0.8510 0.7000 0.035 Uiso 1 1 calc R U . . .
C23 C 0.13274(18) 0.85978(12) 0.79852(10) 0.0274(4) Uani 1 1 d . . . . .
H23 H 0.1304 0.9285 0.7998 0.033 Uiso 1 1 calc R U . . .
C24 C 0.07781(15) 0.80792(12) 0.85578(9) 0.0210(3) Uani 1 1 d . . . . .
C25 C 0.07510(15) 0.70300(12) 0.85175(9) 0.0205(3) Uani 1 1 d . . . . .
C26 C 0.13697(15) 0.65528(12) 0.78986(9) 0.0207(3) Uani 1 1 d . . . . .
C27 C 0.13116(18) 0.55119(13) 0.78562(11) 0.0296(4) Uani 1 1 d . . . . .
H27 H 0.1721 0.5187 0.7461 0.036 Uiso 1 1 calc R U . . .
C28 C 0.0676(2) 0.49769(14) 0.83760(12) 0.0376(4) Uani 1 1 d . . . . .
H28 H 0.0655 0.4292 0.8337 0.045 Uiso 1 1 calc R U . . .
C29 C 0.0056(2) 0.54457(15) 0.89660(12) 0.0387(5) Uani 1 1 d . . . . .
H29 H -0.0394 0.5073 0.9315 0.046 Uiso 1 1 calc R U . . .
C30 C 0.00969(18) 0.64407(14) 0.90403(10) 0.0300(4) Uani 1 1 d . . . . .
H30 H -0.0316 0.6740 0.9446 0.036 Uiso 1 1 calc R U . . .
C31 C 0.27736(17) 0.67292(13) 0.67061(10) 0.0269(4) Uani 1 1 d . . . . .
C32 C 0.02584(15) 0.86871(12) 0.92046(9) 0.0225(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 2.0370(12) 4_675 ?
Zn1 O4 2.0795(13) 2_546 ?
Zn1 O1 2.1524(15) . ?
Zn1 N2 2.1695(17) 1_445 ?
Zn1 N1 2.1721(17) . ?
Zn1 O2 2.2763(14) . ?
Zn1 C31 2.5520(18) . ?
N1 C1 1.334(3) . ?
N1 C5 1.337(2) . ?
N2 C20 1.338(2) . ?
N2 C19 1.341(3) . ?
N2 Zn1 2.1695(17) 1_665 ?
O1 C31 1.255(2) . ?
O2 C31 1.244(2) . ?
O3 C32 1.253(2) . ?
O3 Zn1 2.0371(13) 4_576 ?
O4 C32 1.253(2) . ?
O4 Zn1 2.0795(13) 2_556 ?
C1 C2 1.371(4) . ?
C1 H1 0.9400 . ?
C2 C3 1.367(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.396(3) . ?
C4 C6 1.467(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.297(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.486(3) . ?
C7 H7 0.9400 . ?
C8 C13 1.377(3) . ?
C8 C9 1.379(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.393(3) . ?
C11 C14 1.470(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C15 1.318(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.469(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.388(3) . ?
C16 C20 1.391(3) . ?
C17 C18 1.376(4) . ?
C17 H17 0.9400 . ?
C18 C19 1.372(3) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.373(2) . ?
C21 C26 1.430(2) . ?
C21 C31 1.516(2) . ?
C22 C23 1.398(2) . ?
C22 H22 0.9400 . ?
C23 C24 1.372(2) . ?
C23 H23 0.9400 . ?
C24 C25 1.437(2) . ?
C24 C32 1.520(2) . ?
C25 C30 1.419(2) . ?
C25 C26 1.441(2) . ?
C26 C27 1.427(2) . ?
C27 C28 1.364(3) . ?
C27 H27 0.9400 . ?
C28 C29 1.398(3) . ?
C28 H28 0.9400 . ?
C29 C30 1.367(3) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?

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 O4 116.11(5) 4_675 2_546 ?
O3 Zn1 O1 156.22(5) 4_675 . ?
O4 Zn1 O1 87.36(5) 2_546 . ?
O3 Zn1 N2 90.49(6) 4_675 1_445 ?
O4 Zn1 N2 92.98(6) 2_546 1_445 ?
O1 Zn1 N2 92.15(6) . 1_445 ?
O3 Zn1 N1 85.75(6) 4_675 . ?
O4 Zn1 N1 88.48(6) 2_546 . ?
O1 Zn1 N1 91.39(6) . . ?
N2 Zn1 N1 176.23(6) 1_445 . ?
O3 Zn1 O2 97.73(5) 4_675 . ?
O4 Zn1 O2 145.66(5) 2_546 . ?
O1 Zn1 O2 58.55(5) . . ?
N2 Zn1 O2 92.37(6) 1_445 . ?
N1 Zn1 O2 88.37(6) . . ?
O3 Zn1 C31 126.86(6) 4_675 . ?
O4 Zn1 C31 116.64(5) 2_546 . ?
O1 Zn1 C31 29.39(5) . . ?
N2 Zn1 C31 92.87(6) 1_445 . ?
N1 Zn1 C31 89.57(6) . . ?
O2 Zn1 C31 29.16(5) . . ?
C1 N1 C5 117.62(18) . . ?
C1 N1 Zn1 119.90(14) . . ?
C5 N1 Zn1 122.36(13) . . ?
C20 N2 C19 117.78(18) . . ?
C20 N2 Zn1 120.40(13) . 1_665 ?
C19 N2 Zn1 121.42(14) . 1_665 ?
C31 O1 Zn1 93.25(11) . . ?
C31 O2 Zn1 87.80(11) . . ?
C32 O3 Zn1 122.87(11) . 4_576 ?
C32 O4 Zn1 150.77(13) . 2_556 ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 116.7(2) . . ?
C3 C4 C6 118.7(2) . . ?
C5 C4 C6 124.6(2) . . ?
N1 C5 C4 123.63(19) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C4 127.5(2) . . ?
C7 C6 H6 116.2 . . ?
C4 C6 H6 116.2 . . ?
C6 C7 C8 125.7(2) . . ?
C6 C7 H7 117.1 . . ?
C8 C7 H7 117.1 . . ?
C13 C8 C9 117.4(2) . . ?
C13 C8 C7 123.4(2) . . ?
C9 C8 C7 119.3(2) . . ?
C8 C9 C10 121.7(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C11 121.6(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 116.6(2) . . ?
C10 C11 C14 123.0(2) . . ?
C12 C11 C14 120.4(2) . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C8 C13 C12 121.5(2) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C11 126.1(2) . . ?
C15 C14 H14 117.0 . . ?
C11 C14 H14 117.0 . . ?
C14 C15 C16 127.3(2) . . ?
C14 C15 H15 116.3 . . ?
C16 C15 H15 116.3 . . ?
C17 C16 C20 116.4(2) . . ?
C17 C16 C15 120.3(2) . . ?
C20 C16 C15 123.2(2) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N2 C19 C18 122.3(2) . . ?
N2 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
N2 C20 C16 124.06(19) . . ?
N2 C20 H20 118.0 . . ?
C16 C20 H20 118.0 . . ?
C22 C21 C26 119.15(15) . . ?
C22 C21 C31 115.47(15) . . ?
C26 C21 C31 125.34(15) . . ?
C21 C22 C23 121.46(16) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 121.66(16) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.31(14) . . ?
C23 C24 C32 115.60(15) . . ?
C25 C24 C32 125.09(14) . . ?
C30 C25 C24 123.06(15) . . ?
C30 C25 C26 118.22(15) . . ?
C24 C25 C26 118.66(14) . . ?
C27 C26 C21 122.38(15) . . ?
C27 C26 C25 118.03(15) . . ?
C21 C26 C25 119.57(14) . . ?
C28 C27 C26 121.53(16) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 120.16(18) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.74(17) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 121.30(16) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
O2 C31 O1 120.39(16) . . ?
O2 C31 C21 119.39(16) . . ?
O1 C31 C21 120.16(16) . . ?
O2 C31 Zn1 63.04(9) . . ?
O1 C31 Zn1 57.36(9) . . ?
C21 C31 Zn1 175.98(13) . . ?
O3 C32 O4 123.95(15) . . ?
O3 C32 C24 118.87(15) . . ?
O4 C32 C24 117.19(14) . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.488
_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_5
_database_code_depnum_ccdc_archive 'CCDC 1824669'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H22 N2 O8 Zn2'
_chemical_formula_sum            'C36 H22 N2 O8 Zn2'
_chemical_formula_weight         741.34

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.502(2)
_cell_length_b                   11.871(2)
_cell_length_c                   13.571(3)
_cell_angle_alpha                94.67(3)
_cell_angle_beta                 108.33(3)
_cell_angle_gamma                104.03(3)
_cell_volume                     1535.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    23881
_cell_measurement_theta_min      3.059
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.622
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23881
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.079
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7027
_reflns_number_gt                4169
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    CRYSTALMAKER
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+1.1869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7027
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.34067(5) 0.49530(4) 0.29557(3) 0.02600(13) Uani 1 1 d . . . . .
Zn2 Zn 0.55595(5) 0.50188(4) 0.14420(3) 0.02763(14) Uani 1 1 d . . . . .
N1 N 0.7406(3) 0.6305(3) 0.1931(2) 0.0275(8) Uani 1 1 d . . . . .
N2 N 1.1575(4) 1.3777(3) 1.1979(3) 0.0305(8) Uani 1 1 d . . . . .
O1 O 0.6213(3) 0.4247(2) 0.2698(2) 0.0369(7) Uani 1 1 d . . . . .
O2 O 0.4666(3) 0.4015(3) 0.3534(2) 0.0399(8) Uani 1 1 d . . . . .
O3 O 0.7053(4) 0.4337(3) 0.5862(3) 0.0641(11) Uani 1 1 d . . . . .
O4 O 0.5258(5) 0.3043(3) 0.5984(3) 0.0756(13) Uani 1 1 d . . . . .
O5 O 0.2547(3) -0.3471(3) 0.1568(3) 0.0552(10) Uani 1 1 d . . . . .
O6 O 0.4242(3) -0.4320(2) 0.18929(19) 0.0251(6) Uani 1 1 d . . . . .
O7 O 0.4236(4) -0.4145(3) -0.0185(2) 0.0460(9) Uani 1 1 d . . . . .
O8 O 0.5825(4) -0.3033(3) -0.0670(2) 0.0532(10) Uani 1 1 d . . . . .
C1 C 0.8413(5) 0.6409(4) 0.1497(3) 0.0329(10) Uani 1 1 d . . . . .
H1 H 0.8186 0.6000 0.0814 0.039 Uiso 1 1 calc R U . . .
C2 C 0.9757(5) 0.7093(4) 0.2025(3) 0.0404(11) Uani 1 1 d . . . . .
H2 H 1.0445 0.7146 0.1711 0.048 Uiso 1 1 calc R U . . .
C3 C 1.0085(5) 0.7704(4) 0.3023(3) 0.0443(12) Uani 1 1 d . . . . .
H3 H 1.1005 0.8174 0.3392 0.053 Uiso 1 1 calc R U . . .
C4 C 0.9068(4) 0.7631(4) 0.3486(3) 0.0342(10) Uani 1 1 d . . . . .
C5 C 0.7740(5) 0.6910(4) 0.2896(3) 0.0349(11) Uani 1 1 d . . . . .
H5 H 0.7033 0.6842 0.3192 0.042 Uiso 1 1 calc R U . . .
C6 C 0.9382(5) 0.8266(4) 0.4547(3) 0.0430(12) Uani 1 1 d . . . . .
H6 H 1.0323 0.8661 0.4940 0.052 Uiso 1 1 calc R U . . .
C7 C 0.8446(5) 0.8323(4) 0.4990(3) 0.0383(11) Uani 1 1 d . . . . .
H7 H 0.7507 0.7964 0.4566 0.046 Uiso 1 1 calc R U . . .
C8 C 0.8683(4) 0.8879(4) 0.6065(3) 0.0319(10) Uani 1 1 d . . . . .
C9 C 0.7551(5) 0.8916(4) 0.6353(3) 0.0380(11) Uani 1 1 d . . . . .
H9 H 0.6648 0.8632 0.5845 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7705(4) 0.9361(4) 0.7374(3) 0.0338(10) Uani 1 1 d . . . . .
H10 H 0.6911 0.9383 0.7546 0.041 Uiso 1 1 calc R U . . .
C11 C 0.9013(4) 0.9769(3) 0.8136(3) 0.0260(9) Uani 1 1 d . . . . .
C12 C 1.0156(4) 0.9761(4) 0.7843(3) 0.0356(11) Uani 1 1 d . . . . .
H12 H 1.1059 1.0054 0.8349 0.043 Uiso 1 1 calc R U . . .
C13 C 1.0004(5) 0.9334(4) 0.6827(3) 0.0378(11) Uani 1 1 d . . . . .
H13 H 1.0802 0.9350 0.6647 0.045 Uiso 1 1 calc R U . . .
C14 C 0.9151(4) 1.0027(3) 0.9277(3) 0.0268(9) Uani 1 1 d . . . . .
H14 H 0.8297 1.0194 0.9336 0.032 Uiso 1 1 calc R U . . .
C15 C 1.0478(4) 1.0955(3) 1.0057(3) 0.0260(9) Uani 1 1 d . . . . .
H15 H 1.1168 1.1193 0.9701 0.031 Uiso 1 1 calc R U . . .
C16 C 1.0345(4) 1.2044(4) 1.0634(3) 0.0293(10) Uani 1 1 d . . . . .
C17 C 0.9122(5) 1.2329(4) 1.0513(4) 0.0504(14) Uani 1 1 d . . . . .
H17 H 0.8281 1.1850 1.0010 0.060 Uiso 1 1 calc R U . . .
C18 C 0.9114(5) 1.3313(5) 1.1125(5) 0.0660(18) Uani 1 1 d . . . . .
H18 H 0.8275 1.3509 1.1041 0.079 Uiso 1 1 calc R U . . .
C19 C 1.0353(5) 1.4003(4) 1.1859(4) 0.0501(14) Uani 1 1 d . . . . .
H19 H 1.0341 1.4657 1.2292 0.060 Uiso 1 1 calc R U . . .
C20 C 1.1550(4) 1.2807(3) 1.1375(3) 0.0275(9) Uani 1 1 d . . . . .
H20 H 1.2403 1.2636 1.1460 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6205(4) 0.2499(3) 0.4713(3) 0.0260(9) Uani 1 1 d . . . . .
C22 C 0.6340(4) 0.1408(3) 0.4945(3) 0.0278(9) Uani 1 1 d . . . . .
H22 H 0.6497 0.1265 0.5639 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6248(4) 0.0525(3) 0.4169(3) 0.0281(9) Uani 1 1 d . . . . .
H23 H 0.6325 -0.0213 0.4339 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6044(4) 0.0724(3) 0.3143(3) 0.0219(8) Uani 1 1 d . . . . .
C25 C 0.5978(4) 0.1828(3) 0.2923(3) 0.0254(9) Uani 1 1 d . . . . .
H25 H 0.5894 0.1986 0.2242 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6032(4) 0.2709(3) 0.3686(3) 0.0230(9) Uani 1 1 d . . . . .
C27 C 0.5764(4) -0.0263(3) 0.2281(3) 0.0238(9) Uani 1 1 d . . . . .
C28 C 0.4953(4) -0.1375(3) 0.2275(3) 0.0240(9) Uani 1 1 d . . . . .
H28 H 0.4580 -0.1487 0.2817 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4668(4) -0.2327(3) 0.1500(3) 0.0219(8) Uani 1 1 d . . . . .
C30 C 0.5247(4) -0.2162(3) 0.0705(3) 0.0235(9) Uani 1 1 d . . . . .
C31 C 0.6001(4) -0.1045(3) 0.0678(3) 0.0273(9) Uani 1 1 d . . . . .
H31 H 0.6351 -0.0926 0.0125 0.033 Uiso 1 1 calc R U . . .
C32 C 0.6254(4) -0.0094(3) 0.1446(3) 0.0268(9) Uani 1 1 d . . . . .
H32 H 0.6755 0.0662 0.1405 0.032 Uiso 1 1 calc R U . . .
C33 C 0.5628(4) 0.3766(3) 0.3287(3) 0.0287(10) Uani 1 1 d . . . . .
C34 C 0.6185(6) 0.3373(4) 0.5574(3) 0.0428(13) Uani 1 1 d . . . . .
C35 C 0.3715(4) -0.3455(3) 0.1609(3) 0.0274(9) Uani 1 1 d . . . . .
C36 C 0.5089(5) -0.3168(4) -0.0107(3) 0.0299(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.951(3) . ?
Zn1 O3 1.996(3) 2_666 ?
Zn1 N2 2.049(3) 1_444 ?
Zn1 O6 2.056(3) 1_565 ?
Zn1 C34 2.553(4) 2_666 ?
Zn2 O6 1.971(2) 1_565 ?
Zn2 O1 2.010(3) . ?
Zn2 O7 2.020(3) 2_655 ?
Zn2 N1 2.030(3) . ?
Zn2 O8 2.397(3) 2_655 ?
Zn2 C36 2.534(4) 2_655 ?
N1 C5 1.338(5) . ?
N1 C1 1.349(5) . ?
N2 C19 1.337(5) . ?
N2 C20 1.348(5) . ?
N2 Zn1 2.049(3) 1_666 ?
O1 C33 1.248(5) . ?
O2 C33 1.251(5) . ?
O3 C34 1.220(6) . ?
O3 Zn1 1.996(3) 2_666 ?
O4 C34 1.266(6) . ?
O5 C35 1.206(5) . ?
O6 C35 1.310(5) . ?
O6 Zn2 1.971(2) 1_545 ?
O6 Zn1 2.056(3) 1_545 ?
O7 C36 1.255(5) . ?
O7 Zn2 2.020(3) 2_655 ?
O8 C36 1.240(5) . ?
O8 Zn2 2.397(3) 2_655 ?
C1 C2 1.371(6) . ?
C1 H1 0.9400 . ?
C2 C3 1.380(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.390(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.388(6) . ?
C4 C6 1.467(5) . ?
C5 H5 0.9400 . ?
C6 C7 1.315(6) . ?
C6 H6 0.9400 . ?
C7 C8 1.471(5) . ?
C7 H7 0.9400 . ?
C8 C9 1.372(6) . ?
C8 C13 1.389(6) . ?
C9 C10 1.387(5) . ?
C9 H9 0.9400 . ?
C10 C11 1.376(5) . ?
C10 H10 0.9400 . ?
C11 C12 1.380(5) . ?
C11 C14 1.508(5) . ?
C12 C13 1.375(5) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C15 1.554(5) . ?
C14 C15 1.580(6) 2_777 ?
C14 H14 0.9900 . ?
C15 C16 1.515(5) . ?
C15 C14 1.580(6) 2_777 ?
C15 H15 0.9900 . ?
C16 C17 1.371(6) . ?
C16 C20 1.388(5) . ?
C17 C18 1.380(6) . ?
C17 H17 0.9400 . ?
C18 C19 1.376(6) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.388(5) . ?
C21 C26 1.399(5) . ?
C21 C34 1.506(5) . ?
C22 C23 1.387(5) . ?
C22 H22 0.9400 . ?
C23 C24 1.390(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.380(5) . ?
C24 C27 1.490(5) . ?
C25 C26 1.388(5) . ?
C25 H25 0.9400 . ?
C26 C33 1.507(5) . ?
C27 C28 1.384(5) . ?
C27 C32 1.393(5) . ?
C28 C29 1.385(5) . ?
C28 H28 0.9400 . ?
C29 C30 1.401(5) . ?
C29 C35 1.514(5) . ?
C30 C31 1.381(5) . ?
C30 C36 1.498(5) . ?
C31 C32 1.386(5) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C34 Zn1 2.553(4) 2_666 ?
C36 Zn2 2.534(4) 2_655 ?

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
O2 Zn1 O3 107.54(14) . 2_666 ?
O2 Zn1 N2 106.06(13) . 1_444 ?
O3 Zn1 N2 105.61(14) 2_666 1_444 ?
O2 Zn1 O6 101.16(12) . 1_565 ?
O3 Zn1 O6 132.35(14) 2_666 1_565 ?
N2 Zn1 O6 101.79(12) 1_444 1_565 ?
O2 Zn1 C34 107.30(13) . 2_666 ?
O3 Zn1 C34 27.84(16) 2_666 2_666 ?
N2 Zn1 C34 129.72(16) 1_444 2_666 ?
O6 Zn1 C34 107.32(15) 1_565 2_666 ?
O6 Zn2 O1 97.51(11) 1_565 . ?
O6 Zn2 O7 142.67(13) 1_565 2_655 ?
O1 Zn2 O7 108.99(12) . 2_655 ?
O6 Zn2 N1 106.52(12) 1_565 . ?
O1 Zn2 N1 91.47(13) . . ?
O7 Zn2 N1 98.78(13) 2_655 . ?
O6 Zn2 O8 102.04(11) 1_565 2_655 ?
O1 Zn2 O8 81.66(12) . 2_655 ?
O7 Zn2 O8 58.22(12) 2_655 2_655 ?
N1 Zn2 O8 151.26(12) . 2_655 ?
O6 Zn2 C36 125.93(13) 1_565 2_655 ?
O1 Zn2 C36 94.54(13) . 2_655 ?
O7 Zn2 C36 29.32(13) 2_655 2_655 ?
N1 Zn2 C36 125.66(14) . 2_655 ?
O8 Zn2 C36 28.97(12) 2_655 2_655 ?
C5 N1 C1 118.3(4) . . ?
C5 N1 Zn2 114.0(3) . . ?
C1 N1 Zn2 125.8(3) . . ?
C19 N2 C20 117.4(4) . . ?
C19 N2 Zn1 120.2(3) . 1_666 ?
C20 N2 Zn1 122.2(3) . 1_666 ?
C33 O1 Zn2 133.3(3) . . ?
C33 O2 Zn1 132.5(3) . . ?
C34 O3 Zn1 102.4(3) . 2_666 ?
C35 O6 Zn2 131.2(2) . 1_545 ?
C35 O6 Zn1 108.5(2) . 1_545 ?
Zn2 O6 Zn1 120.27(13) 1_545 1_545 ?
C36 O7 Zn2 98.7(3) . 2_655 ?
C36 O8 Zn2 81.7(3) . 2_655 ?
N1 C1 C2 121.9(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 116.3(4) . . ?
C5 C4 C6 121.7(4) . . ?
C3 C4 C6 122.0(4) . . ?
N1 C5 C4 123.9(4) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C7 C6 C4 124.9(4) . . ?
C7 C6 H6 117.5 . . ?
C4 C6 H6 117.5 . . ?
C6 C7 C8 128.1(4) . . ?
C6 C7 H7 115.9 . . ?
C8 C7 H7 115.9 . . ?
C9 C8 C13 117.7(4) . . ?
C9 C8 C7 119.0(4) . . ?
C13 C8 C7 123.2(4) . . ?
C8 C9 C10 121.6(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 118.0(4) . . ?
C10 C11 C14 119.7(4) . . ?
C12 C11 C14 121.6(3) . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C8 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C11 C14 C15 119.2(3) . . ?
C11 C14 C15 114.9(3) . 2_777 ?
C15 C14 C15 90.1(3) . 2_777 ?
C11 C14 H14 110.4 . . ?
C15 C14 H14 110.4 . . ?
C15 C14 H14 110.4 2_777 . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 C14 117.2(3) . 2_777 ?
C14 C15 C14 89.9(3) . 2_777 ?
C16 C15 H15 109.4 . . ?
C14 C15 H15 109.4 . . ?
C14 C15 H15 109.4 2_777 . ?
C17 C16 C20 116.5(4) . . ?
C17 C16 C15 125.6(4) . . ?
C20 C16 C15 117.9(4) . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 118.9(5) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N2 C19 C18 122.4(4) . . ?
N2 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
N2 C20 C16 124.2(4) . . ?
N2 C20 H20 117.9 . . ?
C16 C20 H20 117.9 . . ?
C22 C21 C26 118.5(3) . . ?
C22 C21 C34 117.8(4) . . ?
C26 C21 C34 123.7(4) . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 C27 120.7(3) . . ?
C23 C24 C27 120.6(3) . . ?
C24 C25 C26 121.5(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 119.9(4) . . ?
C25 C26 C33 115.7(3) . . ?
C21 C26 C33 123.4(3) . . ?
C28 C27 C32 118.2(3) . . ?
C28 C27 C24 119.9(3) . . ?
C32 C27 C24 121.8(3) . . ?
C27 C28 C29 122.5(4) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 118.6(4) . . ?
C28 C29 C35 114.5(3) . . ?
C30 C29 C35 126.9(3) . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 C36 119.1(4) . . ?
C29 C30 C36 121.8(4) . . ?
C30 C31 C32 121.6(4) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C27 119.8(4) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?
O1 C33 O2 127.0(4) . . ?
O1 C33 C26 117.4(4) . . ?
O2 C33 C26 115.4(4) . . ?
O3 C34 O4 123.0(4) . . ?
O3 C34 C21 120.3(5) . . ?
O4 C34 C21 116.7(5) . . ?
O3 C34 Zn1 49.8(2) . 2_666 ?
O4 C34 Zn1 73.2(3) . 2_666 ?
C21 C34 Zn1 169.7(4) . 2_666 ?
O5 C35 O6 121.7(4) . . ?
O5 C35 C29 118.7(4) . . ?
O6 C35 C29 118.9(3) . . ?
O8 C36 O7 121.2(4) . . ?
O8 C36 C30 119.7(4) . . ?
O7 C36 C30 119.1(4) . . ?
O8 C36 Zn2 69.4(2) . 2_655 ?
O7 C36 Zn2 52.03(19) . 2_655 ?
C30 C36 Zn2 170.6(3) . 2_655 ?

_refine_diff_density_max         0.858
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1824668'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H22 N2 O8 Zn2'
_chemical_formula_sum            'C36 H22 N2 O8 Zn2'
_chemical_formula_weight         741.34

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.324(2)
_cell_length_b                   12.009(2)
_cell_length_c                   13.220(3)
_cell_angle_alpha                94.44(3)
_cell_angle_beta                 111.17(3)
_cell_angle_gamma                97.20(3)
_cell_volume                     1503.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    28293
_cell_measurement_theta_min      3.059
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.656
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28293
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.172
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6893
_reflns_number_gt                5810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    CRYSTALMAKER
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+1.3806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6893
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.15347(3) 0.49018(2) 0.20226(2) 0.02360(8) Uani 1 1 d . . . . .
Zn2 Zn 0.93469(3) 0.50018(2) 0.34611(2) 0.02375(8) Uani 1 1 d . . . . .
N1 N 1.3395(2) 0.59719(16) 0.27869(16) 0.0294(4) Uani 1 1 d . . . . .
N2 N 1.7538(2) 1.38520(15) 1.28433(15) 0.0263(4) Uani 1 1 d . . . . .
O1 O 1.07608(16) 0.42702(12) 0.31072(12) 0.0231(3) Uani 1 1 d . . . . .
O2 O 1.2472(2) 0.32644(16) 0.3498(2) 0.0542(6) Uani 1 1 d . . . . .
O3 O 1.0818(2) 0.40960(15) 0.52665(15) 0.0464(5) Uani 1 1 d . . . . .
O4 O 0.9129(2) 0.32231(17) 0.56732(16) 0.0481(5) Uani 1 1 d . . . . .
O5 O 0.86783(18) -0.40585(14) 0.22448(14) 0.0332(4) Uani 1 1 d . . . . .
O6 O 1.02760(19) -0.40031(14) 0.14663(14) 0.0353(4) Uani 1 1 d . . . . .
O7 O 0.8054(2) -0.40387(15) -0.08807(16) 0.0435(5) Uani 1 1 d . . . . .
O8 O 0.9940(2) -0.29684(18) -0.09145(17) 0.0515(5) Uani 1 1 d . . . . .
C1 C 1.4449(3) 0.5982(2) 0.2419(2) 0.0354(5) Uani 1 1 d . . . . .
H1 H 1.4320 0.5486 0.1792 0.042 Uiso 1 1 calc R U . . .
C2 C 1.5718(3) 0.6700(2) 0.2935(2) 0.0442(7) Uani 1 1 d . . . . .
H2 H 1.6445 0.6685 0.2668 0.053 Uiso 1 1 calc R U . . .
C3 C 1.5905(3) 0.7438(2) 0.3845(2) 0.0406(6) Uani 1 1 d . . . . .
H3 H 1.6771 0.7921 0.4212 0.049 Uiso 1 1 calc R U . . .
C4 C 1.4812(3) 0.7471(2) 0.4224(2) 0.0325(5) Uani 1 1 d . . . . .
C5 C 1.3581(3) 0.6707(2) 0.3662(2) 0.0336(5) Uani 1 1 d . . . . .
H5 H 1.2835 0.6706 0.3911 0.040 Uiso 1 1 calc R U . . .
C6 C 1.4873(3) 0.8234(2) 0.5156(2) 0.0385(6) Uani 1 1 d . . . . .
H6 H 1.4060 0.8170 0.5326 0.046 Uiso 1 1 calc R U . . .
C7 C 1.5951(3) 0.9011(2) 0.5791(2) 0.0385(6) Uani 1 1 d . . . . .
H7 H 1.6755 0.9090 0.5608 0.046 Uiso 1 1 calc R U . . .
C8 C 1.6027(3) 0.9763(2) 0.6750(2) 0.0351(5) Uani 1 1 d . . . . .
C9 C 1.7221(3) 1.0567(2) 0.7307(2) 0.0433(6) Uani 1 1 d . . . . .
H9 H 1.7960 1.0638 0.7049 0.052 Uiso 1 1 calc R U . . .
C10 C 1.7349(3) 1.1262(2) 0.8228(2) 0.0441(7) Uani 1 1 d . . . . .
H10 H 1.8167 1.1804 0.8576 0.053 Uiso 1 1 calc R U . . .
C11 C 1.6295(3) 1.1181(2) 0.8655(2) 0.0358(6) Uani 1 1 d . . . . .
C12 C 1.5073(3) 1.0393(2) 0.8085(2) 0.0431(6) Uani 1 1 d . . . . .
H12 H 1.4328 1.0331 0.8338 0.052 Uiso 1 1 calc R U . . .
C13 C 1.4949(3) 0.9708(2) 0.7158(2) 0.0418(6) Uani 1 1 d . . . . .
H13 H 1.4115 0.9187 0.6789 0.050 Uiso 1 1 calc R U . . .
C14 C 1.6519(3) 1.1899(2) 0.9669(2) 0.0403(6) Uani 1 1 d . . . . .
H14 H 1.7373 1.2408 0.9973 0.048 Uiso 1 1 calc R U . . .
C15 C 1.5659(3) 1.1918(2) 1.0207(2) 0.0450(7) Uani 1 1 d . . . . .
H15 H 1.4779 1.1444 0.9886 0.054 Uiso 1 1 calc R U . . .
C16 C 1.5944(3) 1.2604(2) 1.1253(2) 0.0361(5) Uani 1 1 d . . . . .
C17 C 1.4905(3) 1.2631(2) 1.1690(3) 0.0462(7) Uani 1 1 d . . . . .
H17 H 1.4000 1.2215 1.1302 0.055 Uiso 1 1 calc R U . . .
C18 C 1.5183(3) 1.3260(2) 1.2684(2) 0.0438(6) Uani 1 1 d . . . . .
H18 H 1.4476 1.3278 1.2973 0.053 Uiso 1 1 calc R U . . .
C19 C 1.6515(3) 1.3860(2) 1.3244(2) 0.0330(5) Uani 1 1 d . . . . .
H19 H 1.6714 1.4286 1.3925 0.040 Uiso 1 1 calc R U . . .
C20 C 1.7260(2) 1.32366(19) 1.18746(19) 0.0299(5) Uani 1 1 d . . . . .
H20 H 1.7986 1.3233 1.1605 0.036 Uiso 1 1 calc R U . . .
C21 C 0.9733(2) 0.22686(17) 0.43114(17) 0.0222(4) Uani 1 1 d . . . . .
C22 C 0.8929(3) 0.12482(19) 0.43198(19) 0.0286(5) Uani 1 1 d . . . . .
H22 H 0.8546 0.1185 0.4863 0.034 Uiso 1 1 calc R U . . .
C23 C 0.8687(3) 0.03261(18) 0.35415(19) 0.0287(5) Uani 1 1 d . . . . .
H23 H 0.8158 -0.0360 0.3568 0.034 Uiso 1 1 calc R U . . .
C24 C 0.9222(2) 0.04109(17) 0.27206(17) 0.0233(4) Uani 1 1 d . . . . .
C25 C 1.0069(2) 0.14179(17) 0.27397(17) 0.0240(4) Uani 1 1 d . . . . .
H25 H 1.0471 0.1470 0.2207 0.029 Uiso 1 1 calc R U . . .
C26 C 1.0338(2) 0.23486(16) 0.35238(17) 0.0207(4) Uani 1 1 d . . . . .
C27 C 0.8963(2) -0.05440(17) 0.18514(17) 0.0228(4) Uani 1 1 d . . . . .
C28 C 0.9025(2) -0.16481(17) 0.20935(17) 0.0235(4) Uani 1 1 d . . . . .
H28 H 0.9087 -0.1812 0.2792 0.028 Uiso 1 1 calc R U . . .
C29 C 0.8997(2) -0.25133(17) 0.13189(17) 0.0212(4) Uani 1 1 d . . . . .
C30 C 0.8868(2) -0.22849(17) 0.02700(17) 0.0233(4) Uani 1 1 d . . . . .
C31 C 0.8706(2) -0.11999(18) 0.00051(17) 0.0260(4) Uani 1 1 d . . . . .
H31 H 0.8557 -0.1050 -0.0712 0.031 Uiso 1 1 calc R U . . .
C32 C 0.8762(2) -0.03370(18) 0.07848(18) 0.0262(4) Uani 1 1 d . . . . .
H32 H 0.8664 0.0395 0.0595 0.031 Uiso 1 1 calc R U . . .
C33 C 1.1296(2) 0.33620(17) 0.34237(18) 0.0246(4) Uani 1 1 d . . . . .
C34 C 0.9899(3) 0.32457(19) 0.51443(18) 0.0283(5) Uani 1 1 d . . . . .
C35 C 0.9325(2) -0.36267(17) 0.16994(17) 0.0239(4) Uani 1 1 d . . . . .
C36 C 0.8967(3) -0.31625(19) -0.05661(18) 0.0318(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O6 1.9614(17) 1_565 ?
Zn1 O7 1.9655(19) 2_755 ?
Zn1 O1 2.0282(15) . ?
Zn1 N1 2.035(2) . ?
Zn1 C36 2.593(2) 2_755 ?
Zn1 O8 2.614(2) 2_755 ?
Zn2 O1 1.9678(15) . ?
Zn2 O3 2.0009(18) 2_766 ?
Zn2 O5 2.0026(18) 1_565 ?
Zn2 N2 2.035(2) 1_444 ?
Zn2 O4 2.410(2) 2_766 ?
Zn2 C34 2.527(2) 2_766 ?
N1 C5 1.340(3) . ?
N1 C1 1.341(3) . ?
N2 C19 1.342(3) . ?
N2 C20 1.343(3) . ?
N2 Zn2 2.035(2) 1_666 ?
O1 C33 1.313(3) . ?
O2 C33 1.204(3) . ?
O3 C34 1.261(3) . ?
O3 Zn2 2.0009(18) 2_766 ?
O4 C34 1.233(3) . ?
O4 Zn2 2.410(2) 2_766 ?
O5 C35 1.246(3) . ?
O5 Zn2 2.0026(18) 1_545 ?
O6 C35 1.254(3) . ?
O6 Zn1 1.9614(17) 1_545 ?
O7 C36 1.252(3) . ?
O7 Zn1 1.9655(19) 2_755 ?
O8 C36 1.252(3) . ?
O8 Zn1 2.614(2) 2_755 ?
C1 C2 1.380(4) . ?
C1 H1 0.9400 . ?
C2 C3 1.377(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.389(3) . ?
C4 C6 1.455(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.326(4) . ?
C6 H6 0.9400 . ?
C7 C8 1.471(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.389(4) . ?
C8 C13 1.398(4) . ?
C9 C10 1.376(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.392(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.399(4) . ?
C11 C14 1.464(3) . ?
C12 C13 1.379(4) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C15 1.324(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.465(4) . ?
C15 H15 0.9400 . ?
C16 C20 1.392(3) . ?
C16 C17 1.393(4) . ?
C17 C18 1.377(4) . ?
C17 H17 0.9400 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.394(3) . ?
C21 C26 1.398(3) . ?
C21 C34 1.494(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.394(3) . ?
C24 C27 1.485(3) . ?
C25 C26 1.391(3) . ?
C25 H25 0.9400 . ?
C26 C33 1.514(3) . ?
C27 C28 1.392(3) . ?
C27 C32 1.396(3) . ?
C28 C29 1.391(3) . ?
C28 H28 0.9400 . ?
C29 C30 1.397(3) . ?
C29 C35 1.500(3) . ?
C30 C31 1.390(3) . ?
C30 C36 1.507(3) . ?
C31 C32 1.384(3) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C34 Zn2 2.527(2) 2_766 ?
C36 Zn1 2.593(2) 2_755 ?

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
O6 Zn1 O7 113.62(8) 1_565 2_755 ?
O6 Zn1 O1 100.63(7) 1_565 . ?
O7 Zn1 O1 127.19(7) 2_755 . ?
O6 Zn1 N1 100.13(8) 1_565 . ?
O7 Zn1 N1 100.63(8) 2_755 . ?
O1 Zn1 N1 111.85(7) . . ?
O6 Zn1 C36 111.66(8) 1_565 2_755 ?
O7 Zn1 C36 27.78(8) 2_755 2_755 ?
O1 Zn1 C36 103.08(7) . 2_755 ?
N1 Zn1 C36 126.77(9) . 2_755 ?
O6 Zn1 O8 103.53(8) 1_565 2_755 ?
O7 Zn1 O8 55.59(7) 2_755 2_755 ?
O1 Zn1 O8 78.72(6) . 2_755 ?
N1 Zn1 O8 151.76(7) . 2_755 ?
C36 Zn1 O8 27.82(7) 2_755 2_755 ?
O1 Zn2 O3 138.89(8) . 2_766 ?
O1 Zn2 O5 102.70(7) . 1_565 ?
O3 Zn2 O5 103.54(8) 2_766 1_565 ?
O1 Zn2 N2 105.58(7) . 1_444 ?
O3 Zn2 N2 104.13(8) 2_766 1_444 ?
O5 Zn2 N2 92.81(8) 1_565 1_444 ?
O1 Zn2 O4 96.19(7) . 2_766 ?
O3 Zn2 O4 58.22(7) 2_766 2_766 ?
O5 Zn2 O4 80.39(8) 1_565 2_766 ?
N2 Zn2 O4 158.15(7) 1_444 2_766 ?
O1 Zn2 C34 120.36(8) . 2_766 ?
O3 Zn2 C34 29.53(8) 2_766 2_766 ?
O5 Zn2 C34 90.48(7) 1_565 2_766 ?
N2 Zn2 C34 131.91(8) 1_444 2_766 ?
O4 Zn2 C34 28.79(7) 2_766 2_766 ?
C5 N1 C1 118.3(2) . . ?
C5 N1 Zn1 120.20(16) . . ?
C1 N1 Zn1 121.46(16) . . ?
C19 N2 C20 119.3(2) . . ?
C19 N2 Zn2 122.07(16) . 1_666 ?
C20 N2 Zn2 117.16(16) . 1_666 ?
C33 O1 Zn2 130.85(14) . . ?
C33 O1 Zn1 109.98(13) . . ?
Zn2 O1 Zn1 119.10(7) . . ?
C34 O3 Zn2 99.03(15) . 2_766 ?
C34 O4 Zn2 80.87(15) . 2_766 ?
C35 O5 Zn2 128.98(16) . 1_545 ?
C35 O6 Zn1 135.63(15) . 1_545 ?
C36 O7 Zn1 105.22(17) . 2_755 ?
C36 O8 Zn1 75.17(15) . 2_755 ?
N1 C1 C2 121.9(2) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 116.6(2) . . ?
C5 C4 C6 118.4(2) . . ?
C3 C4 C6 125.0(2) . . ?
N1 C5 C4 123.8(2) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 C4 127.0(3) . . ?
C7 C6 H6 116.5 . . ?
C4 C6 H6 116.5 . . ?
C6 C7 C8 127.1(3) . . ?
C6 C7 H7 116.5 . . ?
C8 C7 H7 116.5 . . ?
C9 C8 C13 116.8(2) . . ?
C9 C8 C7 120.0(3) . . ?
C13 C8 C7 123.2(2) . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 121.5(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 117.3(2) . . ?
C10 C11 C14 119.2(2) . . ?
C12 C11 C14 123.5(3) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 121.9(2) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C15 C14 C11 127.6(2) . . ?
C15 C14 H14 116.2 . . ?
C11 C14 H14 116.2 . . ?
C14 C15 C16 126.4(2) . . ?
C14 C15 H15 116.8 . . ?
C16 C15 H15 116.8 . . ?
C20 C16 C17 116.4(2) . . ?
C20 C16 C15 122.5(2) . . ?
C17 C16 C15 121.2(2) . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N2 C19 C18 121.7(2) . . ?
N2 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
N2 C20 C16 122.9(2) . . ?
N2 C20 H20 118.6 . . ?
C16 C20 H20 118.6 . . ?
C22 C21 C26 119.34(18) . . ?
C22 C21 C34 118.3(2) . . ?
C26 C21 C34 122.37(19) . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 118.50(19) . . ?
C23 C24 C27 122.33(19) . . ?
C25 C24 C27 119.14(19) . . ?
C26 C25 C24 122.0(2) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 118.79(19) . . ?
C25 C26 C33 114.49(18) . . ?
C21 C26 C33 126.72(18) . . ?
C28 C27 C32 118.43(19) . . ?
C28 C27 C24 121.13(19) . . ?
C32 C27 C24 120.24(19) . . ?
C29 C28 C27 121.1(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 119.91(19) . . ?
C28 C29 C35 117.65(19) . . ?
C30 C29 C35 121.81(18) . . ?
C31 C30 C29 118.96(19) . . ?
C31 C30 C36 118.92(19) . . ?
C29 C30 C36 122.05(19) . . ?
C32 C31 C30 120.8(2) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C27 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
O2 C33 O1 121.3(2) . . ?
O2 C33 C26 119.1(2) . . ?
O1 C33 C26 118.85(18) . . ?
O4 C34 O3 121.5(2) . . ?
O4 C34 C21 120.4(2) . . ?
O3 C34 C21 118.1(2) . . ?
O4 C34 Zn2 70.34(13) . 2_766 ?
O3 C34 Zn2 51.44(11) . 2_766 ?
C21 C34 Zn2 168.74(18) . 2_766 ?
O5 C35 O6 126.7(2) . . ?
O5 C35 C29 117.70(19) . . ?
O6 C35 C29 115.51(19) . . ?
O8 C36 O7 124.0(2) . . ?
O8 C36 C30 118.4(2) . . ?
O7 C36 C30 117.7(2) . . ?
O8 C36 Zn1 77.00(14) . 2_755 ?
O7 C36 Zn1 47.00(12) . 2_755 ?
C30 C36 Zn1 164.38(18) . 2_755 ?

_refine_diff_density_max         0.931
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.069

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1824667'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 N2 O4 Zn'
_chemical_formula_sum            'C32 H22 N2 O4 Zn'
_chemical_formula_weight         563.91

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

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

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

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

_cell_length_a                   10.923(2)
_cell_length_b                   13.139(3)
_cell_length_c                   17.004(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.47(3)
_cell_angle_gamma                90
_cell_volume                     2433.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    18247
_cell_measurement_theta_min      3.098
_cell_measurement_theta_max      25.68

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.054
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18247
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.101
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4245
_reflns_number_gt                3481
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    CRYSTALMAKER
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+18.2773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4245
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1866
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.39585(6) 0.40305(5) 0.56810(4) 0.0263(2) Uani 1 1 d . . . . .
N1 N 0.2434(5) 0.4638(4) 0.4962(3) 0.0309(11) Uani 1 1 d . . . . .
N2 N -0.4476(5) 1.3494(4) 0.6404(3) 0.0371(13) Uani 1 1 d . . . . .
O1 O 0.2772(4) 0.2837(4) 0.6172(2) 0.0391(11) Uani 1 1 d . . . . .
O2 O 0.2965(4) 0.4307(4) 0.6755(3) 0.0421(12) Uani 1 1 d . . . . .
O3 O -0.0511(4) 0.1846(3) 0.9755(2) 0.0365(11) Uani 1 1 d . . . . .
O4 O 0.0201(4) 0.0479(4) 0.9200(3) 0.0415(11) Uani 1 1 d . . . . .
C1 C 0.1879(7) 0.4034(5) 0.4426(5) 0.0438(17) Uani 1 1 d . . . . .
H1 H 0.2158 0.3361 0.4390 0.053 Uiso 1 1 calc R U . . .
C2 C 0.0908(9) 0.4350(7) 0.3919(6) 0.067(3) Uani 1 1 d . . . . .
H2 H 0.0518 0.3892 0.3556 0.081 Uiso 1 1 calc R U . . .
C3 C 0.0519(7) 0.5341(6) 0.3949(5) 0.052(2) Uani 1 1 d . . . . .
H3 H -0.0134 0.5568 0.3600 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1087(6) 0.6008(5) 0.4495(4) 0.0374(15) Uani 1 1 d . . . . .
C5 C 0.2028(6) 0.5609(5) 0.4992(4) 0.0354(15) Uani 1 1 d . . . . .
H5 H 0.2412 0.6041 0.5377 0.042 Uiso 1 1 calc R U . . .
C6 C 0.0738(6) 0.7125(5) 0.4419(4) 0.0410(16) Uani 1 1 d . . . . .
H6 H -0.0155 0.7174 0.4271 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1082(7) 0.7910(6) 0.5071(4) 0.0453(17) Uani 1 1 d . . . . .
H7 H 0.1681 0.7622 0.5478 0.054 Uiso 1 1 calc R U . . .
C8 C 0.0088(6) 0.8501(5) 0.5446(4) 0.0359(15) Uani 1 1 d . . . . .
C9 C 0.0484(7) 0.9222(5) 0.6021(4) 0.0405(16) Uani 1 1 d . . . . .
H9 H 0.1216 0.9106 0.6336 0.049 Uiso 1 1 calc R U . . .
C10 C -0.0182(7) 1.0096(6) 0.6131(4) 0.0410(16) Uani 1 1 d . . . . .
H10 H 0.0113 1.0563 0.6519 0.049 Uiso 1 1 calc R U . . .
C11 C -0.1271(7) 1.0307(6) 0.5688(4) 0.0421(16) Uani 1 1 d . . . . .
C12 C -0.1766(6) 0.9492(5) 0.5230(4) 0.0410(16) Uani 1 1 d . . . . .
H12 H -0.2577 0.9538 0.5004 0.049 Uiso 1 1 calc R U . . .
C13 C -0.1092(6) 0.8625(5) 0.5105(4) 0.0374(15) Uani 1 1 d . . . . .
H13 H -0.1445 0.8107 0.4780 0.045 Uiso 1 1 calc R U . . .
C14 C -0.1778(6) 1.1385(6) 0.5561(4) 0.0423(16) Uani 1 1 d . . . . .
H14 H -0.2674 1.1367 0.5419 0.051 Uiso 1 1 calc R U . . .
C15 C -0.1457(7) 1.2204(6) 0.6194(4) 0.0421(16) Uani 1 1 d . . . . .
H15 H -0.0862 1.1923 0.6607 0.051 Uiso 1 1 calc R U . . .
C16 C -0.2516(8) 1.2677(9) 0.6571(5) 0.0737(15) Uani 1 1 d . . . . .
C17 C -0.2387(9) 1.2977(8) 0.7344(5) 0.0737(15) Uani 1 1 d . . . . .
H17 H -0.1678 1.2804 0.7665 0.088 Uiso 1 1 calc R U . . .
C18 C -0.3293(8) 1.3528(9) 0.7641(5) 0.0737(15) Uani 1 1 d . . . . .
H18 H -0.3217 1.3740 0.8170 0.088 Uiso 1 1 calc R U . . .
C19 C -0.4319(8) 1.3773(8) 0.7166(5) 0.0737(15) Uani 1 1 d . . . . .
H19 H -0.4940 1.4153 0.7382 0.088 Uiso 1 1 calc R U . . .
C20 C -0.3590(6) 1.2934(6) 0.6142(4) 0.0410(16) Uani 1 1 d . . . . .
H20 H -0.3702 1.2693 0.5621 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1812(5) 0.3020(4) 0.7378(3) 0.0246(12) Uani 1 1 d . . . . .
C22 C 0.1739(6) 0.1988(5) 0.7433(3) 0.0302(14) Uani 1 1 d . . . . .
H22 H 0.2100 0.1584 0.7058 0.036 Uiso 1 1 calc R U . . .
C23 C 0.1138(6) 0.1508(5) 0.8035(4) 0.0313(14) Uani 1 1 d . . . . .
H23 H 0.1121 0.0793 0.8058 0.038 Uiso 1 1 calc R U . . .
C24 C 0.0579(5) 0.2059(5) 0.8587(3) 0.0249(12) Uani 1 1 d . . . . .
C25 C 0.0584(5) 0.3150(4) 0.8536(3) 0.0248(12) Uani 1 1 d . . . . .
C26 C 0.1219(5) 0.3639(4) 0.7932(3) 0.0228(12) Uani 1 1 d . . . . .
C27 C 0.1218(6) 0.4715(5) 0.7892(4) 0.0350(15) Uani 1 1 d . . . . .
H27 H 0.1659 0.5039 0.7510 0.042 Uiso 1 1 calc R U . . .
C28 C 0.0595(7) 0.5295(5) 0.8392(4) 0.0440(17) Uani 1 1 d . . . . .
H28 H 0.0602 0.6008 0.8349 0.053 Uiso 1 1 calc R U . . .
C29 C -0.0058(7) 0.4825(5) 0.8973(4) 0.0467(18) Uani 1 1 d . . . . .
H29 H -0.0496 0.5222 0.9315 0.056 Uiso 1 1 calc R U . . .
C30 C -0.0056(6) 0.3784(5) 0.9039(4) 0.0367(15) Uani 1 1 d . . . . .
H30 H -0.0494 0.3480 0.9431 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2550(5) 0.3429(5) 0.6724(3) 0.0302(13) Uani 1 1 d . . . . .
C32 C 0.0053(5) 0.1419(4) 0.9227(3) 0.0237(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 2.069(4) 4_665 ?
Zn1 O4 2.116(5) 2_556 ?
Zn1 N1 2.142(5) . ?
Zn1 N2 2.145(6) 1_645 ?
Zn1 O2 2.226(5) . ?
Zn1 O1 2.238(4) . ?
Zn1 C31 2.562(6) . ?
N1 C1 1.319(9) . ?
N1 C5 1.352(8) . ?
N2 C20 1.321(8) . ?
N2 C19 1.346(10) . ?
N2 Zn1 2.145(6) 1_465 ?
O1 C31 1.257(8) . ?
O2 C31 1.240(8) . ?
O3 C32 1.260(7) . ?
O3 Zn1 2.069(4) 4_566 ?
O4 C32 1.246(7) . ?
O4 Zn1 2.116(5) 2_546 ?
C1 C2 1.378(11) . ?
C1 H1 0.9400 . ?
C2 C3 1.372(11) . ?
C2 H2 0.9400 . ?
C3 C4 1.387(10) . ?
C3 H3 0.9400 . ?
C4 C5 1.382(9) . ?
C4 C6 1.520(9) . ?
C5 H5 0.9400 . ?
C6 C7 1.539(10) . ?
C6 C15 1.615(10) 3_576 ?
C6 H6 0.9900 . ?
C7 C8 1.516(10) . ?
C7 C14 1.648(11) 3_576 ?
C7 H7 0.9900 . ?
C8 C13 1.381(10) . ?
C8 C9 1.405(9) . ?
C9 C10 1.380(10) . ?
C9 H9 0.9400 . ?
C10 C11 1.385(10) . ?
C10 H10 0.9400 . ?
C11 C12 1.407(10) . ?
C11 C14 1.531(10) . ?
C12 C13 1.382(10) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C15 1.543(10) . ?
C14 C7 1.648(11) 3_576 ?
C14 H14 0.9900 . ?
C15 C16 1.501(10) . ?
C15 C6 1.615(10) 3_576 ?
C15 H15 0.9900 . ?
C16 C17 1.368(11) . ?
C16 C20 1.374(11) . ?
C17 C18 1.355(11) . ?
C17 H17 0.9400 . ?
C18 C19 1.367(12) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.361(8) . ?
C21 C26 1.438(8) . ?
C21 C31 1.521(8) . ?
C22 C23 1.407(8) . ?
C22 H22 0.9400 . ?
C23 C24 1.368(8) . ?
C23 H23 0.9400 . ?
C24 C25 1.436(8) . ?
C24 C32 1.523(7) . ?
C25 C30 1.416(8) . ?
C25 C26 1.435(8) . ?
C26 C27 1.415(9) . ?
C27 C28 1.362(9) . ?
C27 H27 0.9400 . ?
C28 C29 1.406(10) . ?
C28 H28 0.9400 . ?
C29 C30 1.372(10) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?

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 O4 115.37(17) 4_665 2_556 ?
O3 Zn1 N1 91.39(19) 4_665 . ?
O4 Zn1 N1 91.8(2) 2_556 . ?
O3 Zn1 N2 89.72(19) 4_665 1_645 ?
O4 Zn1 N2 85.4(2) 2_556 1_645 ?
N1 Zn1 N2 177.2(2) . 1_645 ?
O3 Zn1 O2 153.97(18) 4_665 . ?
O4 Zn1 O2 90.56(17) 2_556 . ?
N1 Zn1 O2 90.03(19) . . ?
N2 Zn1 O2 90.08(19) 1_645 . ?
O3 Zn1 O1 95.66(17) 4_665 . ?
O4 Zn1 O1 148.68(16) 2_556 . ?
N1 Zn1 O1 91.57(19) . . ?
N2 Zn1 O1 90.8(2) 1_645 . ?
O2 Zn1 O1 58.31(16) . . ?
O3 Zn1 C31 125.03(19) 4_665 . ?
O4 Zn1 C31 119.37(18) 2_556 . ?
N1 Zn1 C31 91.62(19) . . ?
N2 Zn1 C31 89.8(2) 1_645 . ?
O2 Zn1 C31 28.94(19) . . ?
O1 Zn1 C31 29.38(18) . . ?
C1 N1 C5 117.3(6) . . ?
C1 N1 Zn1 117.7(4) . . ?
C5 N1 Zn1 124.9(4) . . ?
C20 N2 C19 115.7(6) . . ?
C20 N2 Zn1 124.2(4) . 1_465 ?
C19 N2 Zn1 119.9(5) . 1_465 ?
C31 O1 Zn1 89.7(4) . . ?
C31 O2 Zn1 90.7(4) . . ?
C32 O3 Zn1 118.5(4) . 4_566 ?
C32 O4 Zn1 160.8(5) . 2_546 ?
N1 C1 C2 122.7(7) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.2(7) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.0(7) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 116.2(6) . . ?
C5 C4 C6 126.0(6) . . ?
C3 C4 C6 117.2(6) . . ?
N1 C5 C4 124.4(6) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C4 C6 C7 122.7(6) . . ?
C4 C6 C15 116.8(6) . 3_576 ?
C7 C6 C15 89.7(5) . 3_576 ?
C4 C6 H6 108.6 . . ?
C7 C6 H6 108.6 . . ?
C15 C6 H6 108.6 3_576 . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 C14 111.6(6) . 3_576 ?
C6 C7 C14 90.4(5) . 3_576 ?
C8 C7 H7 110.9 . . ?
C6 C7 H7 110.9 . . ?
C14 C7 H7 110.9 3_576 . ?
C13 C8 C9 116.1(6) . . ?
C13 C8 C7 124.0(6) . . ?
C9 C8 C7 116.5(6) . . ?
C10 C9 C8 121.2(7) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 122.1(7) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 115.2(7) . . ?
C10 C11 C14 123.2(7) . . ?
C12 C11 C14 120.4(6) . . ?
C13 C12 C11 121.7(7) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C8 C13 C12 121.6(6) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C11 C14 C15 119.1(6) . . ?
C11 C14 C7 115.6(6) . 3_576 ?
C15 C14 C7 88.4(5) . 3_576 ?
C11 C14 H14 110.6 . . ?
C15 C14 H14 110.6 . . ?
C7 C14 H14 110.6 3_576 . ?
C16 C15 C14 116.5(7) . . ?
C16 C15 C6 118.7(7) . 3_576 ?
C14 C15 C6 91.5(5) . 3_576 ?
C16 C15 H15 109.6 . . ?
C14 C15 H15 109.6 . . ?
C6 C15 H15 109.6 3_576 . ?
C17 C16 C20 117.3(7) . . ?
C17 C16 C15 120.3(8) . . ?
C20 C16 C15 121.9(7) . . ?
C18 C17 C16 119.2(8) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 119.7(8) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N2 C19 C18 122.8(7) . . ?
N2 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
N2 C20 C16 125.2(7) . . ?
N2 C20 H20 117.4 . . ?
C16 C20 H20 117.4 . . ?
C22 C21 C26 119.1(5) . . ?
C22 C21 C31 116.1(5) . . ?
C26 C21 C31 124.8(5) . . ?
C21 C22 C23 122.1(5) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 121.3(6) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 118.9(5) . . ?
C23 C24 C32 114.3(5) . . ?
C25 C24 C32 126.8(5) . . ?
C30 C25 C26 117.2(5) . . ?
C30 C25 C24 123.0(5) . . ?
C26 C25 C24 119.7(5) . . ?
C27 C26 C25 118.9(5) . . ?
C27 C26 C21 122.2(5) . . ?
C25 C26 C21 118.9(5) . . ?
C28 C27 C26 121.8(6) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 119.9(6) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 119.8(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 122.3(6) . . ?
C29 C30 H30 118.8 . . ?
C25 C30 H30 118.8 . . ?
O2 C31 O1 121.1(6) . . ?
O2 C31 C21 120.7(5) . . ?
O1 C31 C21 118.1(5) . . ?
O2 C31 Zn1 60.3(3) . . ?
O1 C31 Zn1 60.9(3) . . ?
C21 C31 Zn1 174.9(4) . . ?
O4 C32 O3 122.6(5) . . ?
O4 C32 C24 117.6(5) . . ?
O3 C32 C24 119.7(5) . . ?

_refine_diff_density_max         1.198
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.119

