# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_ead1190
_database_code_depnum_ccdc_archive 'CCDC 1442719'
_audit_update_record             
;
2015-12-15 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_audit_creation_date             2015-11-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            MeO-oHBI
_chemical_name_systematic        
'(Z)-5-(2-hydroxy-5-methoxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one '
_chemical_formula_moiety         'C13 H14 N2 O3'
_chemical_formula_sum            'C13 H14 N2 O3'
_chemical_formula_weight         246.26
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   13.5916(8)
_cell_length_b                   11.5913(7)
_cell_length_c                   7.3557(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1158.85(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.6948
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1680 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.9459.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26712
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        30.063
_diffrn_reflns_theta_max         30.063
_diffrn_reflns_theta_min         2.309
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3266
_reflns_number_total             3398
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEXII v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 1445 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(18)
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+0.2287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0925
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C12(H12)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.55344(9) 0.40691(12) 0.19761(18) 0.0204(3) Uani 1 1 d . . . . .
O2 O 0.90924(9) 0.49957(11) 0.55658(19) 0.0220(3) Uani 1 1 d . . . . .
H2 H 0.879(2) 0.462(2) 0.461(5) 0.038(7) Uiso 1 1 d . . . . .
O3 O 0.67156(9) 0.69277(11) 1.08516(17) 0.0185(3) Uani 1 1 d . . . . .
N1 N 0.70344(10) 0.34977(11) 0.07814(19) 0.0137(3) Uani 1 1 d . . . . .
N2 N 0.80880(10) 0.41417(12) 0.28885(19) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.64276(12) 0.40022(14) 0.2074(2) 0.0134(3) Uani 1 1 d . . . . .
C2 C 0.80005(11) 0.36146(13) 0.1324(2) 0.0130(3) Uani 1 1 d . . . . .
C3 C 0.71329(11) 0.44136(13) 0.3473(2) 0.0127(3) Uani 1 1 d . . . . .
C4 C 0.66658(13) 0.29593(15) -0.0872(2) 0.0184(3) Uani 1 1 d . . . . .
H4A H 0.6388 0.2201 -0.0580 0.028 Uiso 1 1 calc GR . . . .
H4B H 0.7207 0.2866 -0.1741 0.028 Uiso 1 1 calc GR . . . .
H4C H 0.6154 0.3448 -0.1409 0.028 Uiso 1 1 calc GR . . . .
C5 C 0.88353(13) 0.31931(15) 0.0211(2) 0.0182(3) Uani 1 1 d . . . . .
H5A H 0.8775 0.2358 0.0038 0.027 Uiso 1 1 calc GR . . . .
H5B H 0.9456 0.3365 0.0834 0.027 Uiso 1 1 calc GR . . . .
H5C H 0.8827 0.3578 -0.0975 0.027 Uiso 1 1 calc GR . . . .
C6 C 0.68499(11) 0.49517(13) 0.5021(2) 0.0123(3) Uani 1 1 d . . . . .
H6 H 0.6158 0.5043 0.5131 0.015 Uiso 1 1 calc R . . . .
C7 C 0.74029(11) 0.54179(13) 0.6550(2) 0.0114(3) Uani 1 1 d . . . . .
C8 C 0.84346(11) 0.54319(13) 0.6759(2) 0.0138(3) Uani 1 1 d . . . . .
C9 C 0.88403(12) 0.59324(13) 0.8323(2) 0.0158(3) Uani 1 1 d . . . . .
H9 H 0.9535 0.5935 0.8468 0.019 Uiso 1 1 calc R . . . .
C10 C 0.82630(12) 0.64197(14) 0.9655(2) 0.0155(3) Uani 1 1 d . . . . .
H10 H 0.8559 0.6757 1.0698 0.019 Uiso 1 1 calc R . . . .
C11 C 0.72358(11) 0.64167(14) 0.9467(2) 0.0132(3) Uani 1 1 d . . . . .
C12 C 0.68172(11) 0.59144(13) 0.7947(2) 0.0119(3) Uani 1 1 d . . . . .
H12 H 0.6121 0.5901 0.7833 0.014 Uiso 1 1 calc R . . . .
C13 C 0.56729(12) 0.69670(16) 1.0637(3) 0.0199(3) Uani 1 1 d . . . . .
H13A H 0.5511 0.7343 0.9482 0.030 Uiso 1 1 calc GR . . . .
H13B H 0.5382 0.7405 1.1642 0.030 Uiso 1 1 calc GR . . . .
H13C H 0.5409 0.6180 1.0639 0.030 Uiso 1 1 calc GR . . . .


_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
O1 C1 1.219(2) . ?
O2 H2 0.92(3) . ?
O2 C8 1.351(2) . ?
O3 C11 1.3741(19) . ?
O3 C13 1.4267(19) . ?
N1 C1 1.388(2) . ?
N1 C2 1.3791(19) . ?
N1 C4 1.456(2) . ?
N2 C2 1.308(2) . ?
N2 C3 1.403(2) . ?
C1 C3 1.485(2) . ?
C2 C5 1.482(2) . ?
C3 C6 1.354(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.457(2) . ?
C7 C8 1.411(2) . ?
C7 C12 1.422(2) . ?
C8 C9 1.402(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(2) . ?
C11 C12 1.383(2) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
C8 O2 H2 112.0(18) . . ?
C11 O3 C13 116.28(13) . . ?
C1 N1 C4 123.27(13) . . ?
C2 N1 C1 109.02(13) . . ?
C2 N1 C4 127.71(14) . . ?
C2 N2 C3 106.87(13) . . ?
O1 C1 N1 125.32(15) . . ?
O1 C1 C3 131.59(15) . . ?
N1 C1 C3 103.08(13) . . ?
N1 C2 C5 122.45(15) . . ?
N2 C2 N1 112.78(14) . . ?
N2 C2 C5 124.77(14) . . ?
N2 C3 C1 108.24(14) . . ?
C6 C3 N2 128.60(14) . . ?
C6 C3 C1 123.17(14) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6 113.8 . . ?
C3 C6 C7 132.34(14) . . ?
C7 C6 H6 113.8 . . ?
C8 C7 C6 126.96(14) . . ?
C8 C7 C12 118.24(14) . . ?
C12 C7 C6 114.79(13) . . ?
O2 C8 C7 125.64(14) . . ?
O2 C8 C9 115.33(14) . . ?
C9 C8 C7 119.03(14) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.00(15) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.74(15) . . ?
C11 C10 H10 120.1 . . ?
O3 C11 C10 115.97(14) . . ?
O3 C11 C12 124.69(14) . . ?
C12 C11 C10 119.35(14) . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.63(14) . . ?
C11 C12 H12 119.2 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 N2 0.92(3) 1.68(3) 2.5927(19) 169(3) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C3 N2 -178.18(17) . . . . ?
O1 C1 C3 C6 1.9(3) . . . . ?
O2 C8 C9 C10 179.54(15) . . . . ?
O3 C11 C12 C7 178.91(14) . . . . ?
N1 C1 C3 N2 1.02(16) . . . . ?
N1 C1 C3 C6 -178.86(14) . . . . ?
N2 C3 C6 C7 0.1(3) . . . . ?
C1 N1 C2 N2 0.93(18) . . . . ?
C1 N1 C2 C5 -178.28(14) . . . . ?
C1 C3 C6 C7 179.97(15) . . . . ?
C2 N1 C1 O1 178.13(16) . . . . ?
C2 N1 C1 C3 -1.13(16) . . . . ?
C2 N2 C3 C1 -0.51(17) . . . . ?
C2 N2 C3 C6 179.35(16) . . . . ?
C3 N2 C2 N1 -0.23(18) . . . . ?
C3 N2 C2 C5 178.96(15) . . . . ?
C3 C6 C7 C8 1.3(3) . . . . ?
C3 C6 C7 C12 -179.32(16) . . . . ?
C4 N1 C1 O1 -1.0(2) . . . . ?
C4 N1 C1 C3 179.71(13) . . . . ?
C4 N1 C2 N2 -179.97(14) . . . . ?
C4 N1 C2 C5 0.8(2) . . . . ?
C6 C7 C8 O2 -0.8(3) . . . . ?
C6 C7 C8 C9 179.27(14) . . . . ?
C6 C7 C12 C11 -178.48(14) . . . . ?
C7 C8 C9 C10 -0.6(2) . . . . ?
C8 C7 C12 C11 0.9(2) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 O3 -179.57(15) . . . . ?
C9 C10 C11 C12 0.5(2) . . . . ?
C10 C11 C12 C7 -1.2(2) . . . . ?
C12 C7 C8 O2 179.80(14) . . . . ?
C12 C7 C8 C9 -0.1(2) . . . . ?
C13 O3 C11 C10 177.69(14) . . . . ?
C13 O3 C11 C12 -2.4(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ead183zn2_1m
_database_code_depnum_ccdc_archive 'CCDC 1442720'
#Added by publCIF



_audit_update_record             
;
2016-02-17 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_audit_creation_date             2015-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 N3 O30 Zn6'
_chemical_formula_sum            'C45 H39 N3 O30 Zn6'
_chemical_formula_weight         1494.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_H-M_alt        'F m -3 c'
_space_group_name_Hall           '-F 4c 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, -z+1'
'-y+1/2, -x+1, -z+1'
'y+1/2, -x+1, z+1'
'-y+1/2, x+1, z+1'
'x+1/2, z+1, -y+1'
'-x+1/2, z+1, y+1'
'-x+1/2, -z+1, -y+1'
'x+1/2, -z+1, y+1'
'z+1/2, y+1, -x+1'
'z+1/2, -y+1, x+1'
'-z+1/2, y+1, x+1'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, -z+1'
'-y+1, -x+1/2, -z+1'
'y+1, -x+1/2, z+1'
'-y+1, x+1/2, z+1'
'x+1, z+1/2, -y+1'
'-x+1, z+1/2, y+1'
'-x+1, -z+1/2, -y+1'
'x+1, -z+1/2, y+1'
'z+1, y+1/2, -x+1'
'z+1, -y+1/2, x+1'
'-z+1, y+1/2, x+1'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, -z+1/2'
'-y+1, -x+1, -z+1/2'
'y+1, -x+1, z+1/2'
'-y+1, x+1, z+1/2'
'x+1, z+1, -y+1/2'
'-x+1, z+1, y+1/2'
'-x+1, -z+1, -y+1/2'
'x+1, -z+1, y+1/2'
'z+1, y+1, -x+1/2'
'z+1, -y+1, x+1/2'
'-z+1, y+1, x+1/2'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y-1/2, -x, z'
'y-1/2, x, z'
'-y-1/2, x, -z'
'y-1/2, -x, -z'
'-x-1/2, -z, y'
'x-1/2, -z, -y'
'x-1/2, z, y'
'-x-1/2, z, -y'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'z-1/2, -y, -x'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y, -x-1/2, z'
'y, x-1/2, z'
'-y, x-1/2, -z'
'y, -x-1/2, -z'
'-x, -z-1/2, y'
'x, -z-1/2, -y'
'x, z-1/2, y'
'-x, z-1/2, -y'
'-z, -y-1/2, x'
'-z, y-1/2, -x'
'z, -y-1/2, -x'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-y, x, -z-1/2'
'y, -x, -z-1/2'
'-x, -z, y-1/2'
'x, -z, -y-1/2'
'x, z, y-1/2'
'-x, z, -y-1/2'
'-z, -y, x-1/2'
'-z, y, -x-1/2'
'z, -y, -x-1/2'
'z, y, x-1/2'

_cell_length_a                   53.077(2)
_cell_length_b                   53.077(2)
_cell_length_c                   53.077(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     149530(18)
_cell_formula_units_Z            64
_cell_measurement_reflns_used    9322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.637
_cell_measurement_theta_min      2.270
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0944 before and 0.0774 after correction.
The Ratio of minimum to maximum transmission is 0.8474.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             48000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1557
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            422725
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.689
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4304
_reflns_number_total             6149
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEXII v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0867P)²+3037.9529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2184
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C15 \\sim N1-C14
 with sigma of 0.02
 C14-C13 \\sim C15-C13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14) = Uanis(C15)
4. Rigid body (RIGU) restrains
 C15, N1
 with sigma for 1-2 distances of 0.0035 and sigma for 1-3 distances of 0.01
 N1, C14
 with sigma for 1-2 distances of 0.0035 and sigma for 1-3 distances of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C11(H11), C13(H13)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.39813(2) 0.5000 0.39124(2) 0.0287(3) Uani 1 2 d S T P . .
Zn2 Zn 0.35936(2) 0.5000 0.35071(2) 0.0237(2) Uani 1 2 d S T P . .
Zn3 Zn 0.39466(2) 0.64489(2) 0.25016(2) 0.0246(2) Uani 1 1 d . . . . .
O1 O 0.41264(9) 0.52713(8) 0.36897(9) 0.0584(13) Uani 1 1 d . . . . .
O2 O 0.38325(8) 0.52684(8) 0.33866(9) 0.0521(12) Uani 1 1 d . . . . .
O3 O 0.38241(7) 0.59425(8) 0.27558(8) 0.0447(11) Uani 1 1 d . . . . .
O4 O 0.41175(8) 0.62450(7) 0.27678(8) 0.0454(11) Uani 1 1 d . . . . .
O5 O 0.47359(8) 0.62607(8) 0.34443(9) 0.0489(11) Uani 1 1 d . . . . .
O6 O 0.47316(8) 0.59577(9) 0.37387(9) 0.0547(12) Uani 1 1 d . . . . .
O7 O 0.36807(7) 0.65569(8) 0.22493(7) 0.0402(10) Uani 1 1 d . . . . .
O8 O 0.33820(8) 0.62580(7) 0.22235(8) 0.0437(11) Uani 1 1 d . . . . .
O9 O 0.42227(16) 0.5000 0.41895(16) 0.100(3) Uani 1 2 d S TU P . .
O10 O 0.33428(15) 0.5000 0.32318(15) 0.075(2) Uani 1 2 d S TU P . .
O11 O 0.41931(7) 0.67071(7) 0.23801(7) 0.0331(9) Uani 1 1 d . . . . .
N1 N 0.43122(12) 0.68998(10) 0.20204(11) 0.0563(15) Uani 1 1 d D U . . .
C1 C 0.41417(11) 0.55933(11) 0.33785(12) 0.0413(15) Uani 1 1 d . . . . .
C2 C 0.40374(11) 0.56998(10) 0.31665(11) 0.0354(13) Uani 1 1 d . . . . .
H2 H 0.3900 0.5620 0.3085 0.043 Uiso 1 1 calc R . . . .
C3 C 0.41339(10) 0.59250(11) 0.30713(11) 0.0357(13) Uani 1 1 d . . . . .
C4 C 0.43390(10) 0.60365(11) 0.31885(11) 0.0351(13) Uani 1 1 d . . . . .
H4 H 0.4409 0.6187 0.3121 0.042 Uiso 1 1 calc R . . . .
C5 C 0.44426(11) 0.59321(11) 0.34019(12) 0.0389(14) Uani 1 1 d . . . . .
C6 C 0.43488(11) 0.56990(11) 0.35024(12) 0.0397(14) Uani 1 1 d . . . . .
H6 H 0.4423 0.5621 0.3645 0.048 Uiso 1 1 calc R . . . .
C7 C 0.40267(12) 0.53569(12) 0.34872(13) 0.0428(16) Uani 1 1 d . . . . .
C8 C 0.40144(10) 0.60462(10) 0.28484(10) 0.0289(12) Uani 1 1 d . . . . .
C9 C 0.46663(11) 0.60588(14) 0.35347(13) 0.0462(17) Uani 1 1 d . . . . .
C10 C 0.33857(10) 0.65915(10) 0.19262(10) 0.0344(13) Uani 1 1 d . . . . .
C11 C 0.35048(9) 0.68015(11) 0.18295(11) 0.0348(13) Uani 1 1 d . . . . .
H11 H 0.3653 0.6863 0.1908 0.042 Uiso 1 1 calc R . . . .
C12 C 0.35031(12) 0.64542(11) 0.21459(11) 0.0406(14) Uani 1 1 d . . . . .
C13 C 0.42248(12) 0.67200(12) 0.21484(13) 0.0479(16) Uani 1 1 d D . . . .
H13 H 0.4177 0.6575 0.2055 0.057 Uiso 1 1 calc R . . . .
C14 C 0.4355(2) 0.68939(19) 0.17555(17) 0.106(2) Uani 1 1 d D U . . .
H14A H 0.4348 0.6719 0.1696 0.159 Uiso 1 1 calc GR . . . .
H14B H 0.4521 0.6965 0.1718 0.159 Uiso 1 1 calc GR . . . .
H14C H 0.4225 0.6993 0.1670 0.159 Uiso 1 1 calc GR . . . .
C15 C 0.4321(2) 0.71422(16) 0.21336(17) 0.106(2) Uani 1 1 d D U . . .
H15A H 0.4208 0.7146 0.2279 0.159 Uiso 1 1 calc GR . . . .
H15B H 0.4268 0.7269 0.2011 0.159 Uiso 1 1 calc GR . . . .
H15C H 0.4493 0.7178 0.2189 0.159 Uiso 1 1 calc GR . . . .


_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 Zn2 2.9771(11) . ?
Zn1 O1 2.016(4) 99_565 ?
Zn1 O1 2.016(4) . ?
Zn1 O6 2.040(4) 6_566 ?
Zn1 O6 2.040(4) 103_556 ?
Zn1 O9 1.951(7) . ?
Zn2 O2 2.012(4) 99_565 ?
Zn2 O2 2.012(4) . ?
Zn2 O5 2.028(4) 6_566 ?
Zn2 O5 2.028(4) 103_556 ?
Zn2 O10 1.977(6) . ?
Zn3 Zn3 2.9689(11) 86 ?
Zn3 O3 2.076(4) 86 ?
Zn3 O4 1.997(4) . ?
Zn3 O7 2.028(4) . ?
Zn3 O8 2.028(4) 86 ?
Zn3 O11 2.001(4) . ?
O1 C7 1.281(8) . ?
O2 C7 1.252(8) . ?
O3 Zn3 2.076(4) 86 ?
O3 C8 1.251(6) . ?
O4 C8 1.263(6) . ?
O5 Zn2 2.028(4) 106_565 ?
O5 C9 1.231(8) . ?
O6 Zn1 2.040(4) 106_565 ?
O6 C9 1.257(7) . ?
O7 C12 1.220(7) . ?
O8 Zn3 2.029(4) 86 ?
O8 C12 1.291(7) . ?
O11 C13 1.243(7) . ?
N1 C13 1.260(8) . ?
N1 C14 1.425(9) . ?
N1 C15 1.420(9) . ?
C1 C2 1.375(8) . ?
C1 C6 1.399(8) . ?
C1 C7 1.510(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(8) . ?
C3 C4 1.387(8) . ?
C3 C8 1.489(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(8) . ?
C5 C6 1.436(8) . ?
C5 C9 1.536(8) . ?
C6 H6 0.9500 . ?
C10 C11 1.415(7) 55_564 ?
C10 C11 1.381(8) . ?
C10 C12 1.510(8) . ?
C11 C10 1.415(7) 34_655 ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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 Zn2 80.81(14) . . ?
O1 Zn1 Zn2 80.81(14) 99_565 . ?
O1 Zn1 O1 91.2(3) 99_565 . ?
O1 Zn1 O6 86.6(2) . 6_566 ?
O1 Zn1 O6 86.6(2) 99_565 103_556 ?
O1 Zn1 O6 159.71(19) . 103_556 ?
O1 Zn1 O6 159.72(19) 99_565 6_566 ?
O6 Zn1 Zn2 78.93(13) 6_566 . ?
O6 Zn1 Zn2 78.93(13) 103_556 . ?
O6 Zn1 O6 88.6(3) 103_556 6_566 ?
O9 Zn1 Zn2 177.4(3) . . ?
O9 Zn1 O1 101.0(2) . 99_565 ?
O9 Zn1 O1 101.0(2) . . ?
O9 Zn1 O6 99.2(2) . 103_556 ?
O9 Zn1 O6 99.2(2) . 6_566 ?
O2 Zn2 Zn1 78.10(14) 99_565 . ?
O2 Zn2 Zn1 78.11(14) . . ?
O2 Zn2 O2 90.2(3) . 99_565 ?
O2 Zn2 O5 158.29(19) 99_565 6_566 ?
O2 Zn2 O5 87.14(19) . 6_566 ?
O2 Zn2 O5 158.29(19) . 103_556 ?
O2 Zn2 O5 87.14(19) 99_565 103_556 ?
O5 Zn2 Zn1 80.26(13) 103_556 . ?
O5 Zn2 Zn1 80.26(13) 6_566 . ?
O5 Zn2 O5 87.5(3) 6_566 103_556 ?
O10 Zn2 Zn1 178.6(3) . . ?
O10 Zn2 O2 100.9(2) . . ?
O10 Zn2 O2 100.9(2) . 99_565 ?
O10 Zn2 O5 100.7(2) . 6_566 ?
O10 Zn2 O5 100.7(2) . 103_556 ?
O3 Zn3 Zn3 72.74(11) 86 86 ?
O4 Zn3 Zn3 86.68(11) . 86 ?
O4 Zn3 O3 87.65(18) . 86 ?
O4 Zn3 O7 159.41(16) . . ?
O4 Zn3 O8 88.50(19) . 86 ?
O4 Zn3 O11 107.59(16) . . ?
O7 Zn3 Zn3 72.79(11) . 86 ?
O7 Zn3 O3 87.72(18) . 86 ?
O8 Zn3 Zn3 86.46(12) 86 86 ?
O8 Zn3 O3 159.03(16) 86 86 ?
O8 Zn3 O7 88.68(17) 86 . ?
O11 Zn3 Zn3 160.84(12) . 86 ?
O11 Zn3 O3 94.62(15) . 86 ?
O11 Zn3 O7 92.78(16) . . ?
O11 Zn3 O8 106.19(16) . 86 ?
C7 O1 Zn1 126.0(4) . . ?
C7 O2 Zn2 130.5(4) . . ?
C8 O3 Zn3 134.2(4) . 86 ?
C8 O4 Zn3 119.7(3) . . ?
C9 O5 Zn2 125.8(4) . 106_565 ?
C9 O6 Zn1 126.3(4) . 106_565 ?
C12 O7 Zn3 135.1(4) . . ?
C12 O8 Zn3 116.2(4) . 86 ?
C13 O11 Zn3 116.4(4) . . ?
C13 N1 C14 125.0(7) . . ?
C13 N1 C15 118.0(6) . . ?
C15 N1 C14 115.6(7) . . ?
C2 C1 C6 122.4(5) . . ?
C2 C1 C7 119.4(6) . . ?
C6 C1 C7 118.1(5) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C8 120.1(5) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 C8 120.4(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 C9 120.7(5) . . ?
C6 C5 C9 118.3(5) . . ?
C1 C6 C5 116.3(5) . . ?
C1 C6 H6 121.9 . . ?
C5 C6 H6 121.9 . . ?
O1 C7 C1 116.6(6) . . ?
O2 C7 O1 124.4(6) . . ?
O2 C7 C1 118.8(6) . . ?
O3 C8 O4 125.8(5) . . ?
O3 C8 C3 117.8(5) . . ?
O4 C8 C3 116.5(5) . . ?
O5 C9 O6 128.7(6) . . ?
O5 C9 C5 115.7(5) . . ?
O6 C9 C5 114.9(6) . . ?
C11 C10 C11 119.2(5) . 55_564 ?
C11 C10 C12 121.3(5) 55_564 . ?
C11 C10 C12 119.2(5) . . ?
C10 C11 C10 120.8(5) . 34_655 ?
C10 C11 H11 119.6 . . ?
C10 C11 H11 119.6 34_655 . ?
O7 C12 O8 127.0(5) . . ?
O7 C12 C10 116.8(5) . . ?
O8 C12 C10 115.5(5) . . ?
O11 C13 N1 128.7(6) . . ?
O11 C13 H13 115.7 . . ?
N1 C13 H13 115.7 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C7 O2 -6.2(10) . . . . ?
Zn1 O1 C7 C1 168.4(4) . . . . ?
Zn1 O6 C9 O5 -4.7(11) 106_565 . . . ?
Zn1 O6 C9 C5 -174.8(4) 106_565 . . . ?
Zn2 O2 C7 O1 6.6(10) . . . . ?
Zn2 O2 C7 C1 -168.0(4) . . . . ?
Zn2 O5 C9 O6 3.3(11) 106_565 . . . ?
Zn2 O5 C9 C5 173.4(4) 106_565 . . . ?
Zn3 O3 C8 O4 -14.0(10) 86 . . . ?
Zn3 O3 C8 C3 166.9(4) 86 . . . ?
Zn3 O4 C8 O3 9.4(8) . . . . ?
Zn3 O4 C8 C3 -171.5(4) . . . . ?
Zn3 O7 C12 O8 23.0(10) . . . . ?
Zn3 O7 C12 C10 -167.2(4) . . . . ?
Zn3 O8 C12 O7 -15.1(8) 86 . . . ?
Zn3 O8 C12 C10 174.9(4) 86 . . . ?
Zn3 O11 C13 N1 159.5(6) . . . . ?
C1 C2 C3 C4 1.6(9) . . . . ?
C1 C2 C3 C8 -177.4(5) . . . . ?
C2 C1 C6 C5 2.3(10) . . . . ?
C2 C1 C7 O1 -177.6(6) . . . . ?
C2 C1 C7 O2 -2.6(9) . . . . ?
C2 C3 C4 C5 -2.2(9) . . . . ?
C2 C3 C8 O3 1.6(8) . . . . ?
C2 C3 C8 O4 -177.6(6) . . . . ?
C3 C4 C5 C6 2.9(10) . . . . ?
C3 C4 C5 C9 -178.7(6) . . . . ?
C4 C3 C8 O3 -177.4(6) . . . . ?
C4 C3 C8 O4 3.4(8) . . . . ?
C4 C5 C6 C1 -2.9(9) . . . . ?
C4 C5 C9 O5 3.0(10) . . . . ?
C4 C5 C9 O6 174.5(6) . . . . ?
C6 C1 C2 C3 -1.7(10) . . . . ?
C6 C1 C7 O1 1.0(9) . . . . ?
C6 C1 C7 O2 176.0(6) . . . . ?
C6 C5 C9 O5 -178.5(6) . . . . ?
C6 C5 C9 O6 -7.1(9) . . . . ?
C7 C1 C2 C3 176.8(6) . . . . ?
C7 C1 C6 C5 -176.3(5) . . . . ?
C8 C3 C4 C5 176.8(6) . . . . ?
C9 C5 C6 C1 178.7(6) . . . . ?
C11 C10 C11 C10 2.5(12) 55_564 . . 34_655 ?
C11 C10 C12 O7 9.8(8) . . . . ?
C11 C10 C12 O7 -176.6(6) 55_564 . . . ?
C11 C10 C12 O8 -5.6(8) 55_564 . . . ?
C11 C10 C12 O8 -179.2(5) . . . . ?
C12 C10 C11 C10 176.2(4) . . . 34_655 ?
C14 N1 C13 O11 176.4(8) . . . . ?
C15 N1 C13 O11 -17.3(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.033 -0.897 -0.226 67482.5 11634.7 ?
2 0.250 0.250 0.250 1580.9 199.9 ?
3 0.250 0.250 0.750 1580.9 199.6 ?
4 0.250 0.750 0.250 1580.9 199.6 ?
5 0.250 0.750 0.750 1580.9 199.9 ?
6 0.750 0.250 0.250 1580.9 199.6 ?
7 0.750 0.250 0.750 1580.9 199.9 ?
8 0.750 0.750 0.250 1580.9 199.9 ?
9 0.750 0.750 0.750 1580.9 199.6 ?

_olex2_submission_special_instructions 'No special instructions were received'

