# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_audit_block_doi                 10.5517/cc1khfr7
_database_code_depnum_ccdc_archive 'CCDC 1444809'
_audit_update_record             
;
2015-12-30 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;
_audit_creation_date             2015-12-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 N6 O4 Zn'
_chemical_formula_sum            'C18 H12 N6 O4 Zn'
_chemical_formula_weight         441.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Ho'
_chemical_oxdiff_usercomment     '516 NTB'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.3420(3)
_cell_length_b                   15.8773(2)
_cell_length_c                   18.8550(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5191.63(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6130
_cell_measurement_theta_min      5.1080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13133
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.789
_diffrn_reflns_theta_min         4.445
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  136.00  170.00   1.0000   12.0400
omega____ theta____ kappa____ phi______ frames
    -      107.1410  125.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega   48.00   89.00   1.0000   12.0400
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00   71.00   1.0000   12.0400
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -45.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega   54.00   96.00   1.0000   12.0400
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -45.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00  121.00   1.0000   12.0400
omega____ theta____ kappa____ phi______ frames
    -      107.1410 -125.0000 -150.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   90.00   1.0000   12.0400
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
  7 omega  -44.00   23.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5455   57.0000 -120.0000 67

#__ type_ start__ end____ width___ exp.time_
  8 omega -113.00  -19.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5455  -38.0000  -90.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0818343000
_diffrn_orient_matrix_UB_12      -0.0373258000
_diffrn_orient_matrix_UB_13      0.0063013000
_diffrn_orient_matrix_UB_21      0.0023378000
_diffrn_orient_matrix_UB_22      0.0246470000
_diffrn_orient_matrix_UB_23      0.0789507000
_diffrn_orient_matrix_UB_31      -0.0346240000
_diffrn_orient_matrix_UB_32      -0.0861198000
_diffrn_orient_matrix_UB_33      0.0198197000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4344
_reflns_number_total             5136
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.122
_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)+(0.1230P)²+1.8200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1884
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C12(H12), C13(H13), C16(H16), C19(H19), C20(H20), C21(H21),
 C24(H24), C26(H26), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.24225(2) 0.01105(2) 0.03270(2) 0.03360(18) Uani 1 1 d . . . . .
O3 O 0.19938(14) -0.10380(14) 0.02116(13) 0.0549(6) Uani 1 1 d . . . . .
N1 N 0.26991(16) 0.12310(15) -0.16677(13) 0.0429(6) Uani 1 1 d . . . . .
N3 N 0.26185(14) 0.05070(16) -0.06951(13) 0.0399(5) Uani 1 1 d . . . . .
O4 O 0.60257(17) -0.47981(14) 0.00032(17) 0.0631(7) Uani 1 1 d . . . . .
N4 N 0.35167(15) -0.03321(16) 0.05481(14) 0.0439(5) Uani 1 1 d . . . . .
C17 C 0.37716(18) -0.1066(2) 0.03356(16) 0.0435(7) Uani 1 1 d . . . . .
H6 H 0.3501 -0.1437 0.0046 0.052 Uiso 1 1 calc R . . . .
O1 O 0.23063(16) 0.13234(18) 0.06728(15) 0.0635(7) Uani 1 1 d . . . . .
C16 C 0.50490(19) -0.3418(2) 0.03028(18) 0.0497(8) Uani 1 1 d . . . . .
H8 H 0.4824 -0.3950 0.0294 0.060 Uiso 1 1 calc R . . . .
N6 N 0.44782(15) -0.12047(16) 0.05964(16) 0.0487(6) Uani 1 1 d . . . . .
O2 O 0.22450(18) 0.04015(17) 0.15257(18) 0.0706(8) Uani 1 1 d . . . . .
N2 N 0.3100(2) 0.00723(16) -0.11496(15) 0.0513(7) Uani 1 1 d . . . . .
C13 C 0.57193(19) -0.1824(2) 0.0303(2) 0.0533(8) Uani 1 1 d . . . . .
H12 H 0.5938 -0.1289 0.0297 0.064 Uiso 1 1 calc R . . . .
C8 C 0.23879(18) 0.1194(2) -0.10135(16) 0.0414(6) Uani 1 1 d . . . . .
H13 H 0.2060 0.1595 -0.0819 0.050 Uiso 1 1 calc R . . . .
C14 C 0.49475(17) -0.19326(19) 0.04633(18) 0.0444(6) Uani 1 1 d . . . . .
C10 C 0.63066(18) -0.40882(19) -0.00331(16) 0.0442(6) Uani 1 1 d . . . . .
C12 C 0.61584(18) -0.2527(2) 0.0149(2) 0.0508(7) Uani 1 1 d . . . . .
H16 H 0.6680 -0.2466 0.0049 0.061 Uiso 1 1 calc R . . . .
C2 C 0.2399(2) 0.3154(2) -0.31554(19) 0.0502(8) Uani 1 1 d . . . . .
C11 C 0.58313(17) -0.33245(18) 0.01443(16) 0.0427(6) Uani 1 1 d . . . . .
C9 C 0.3141(2) 0.05180(19) -0.17279(16) 0.0506(7) Uani 1 1 d . . . . .
H19 H 0.3429 0.0373 -0.2126 0.061 Uiso 1 1 calc R . . . .
C3 C 0.2449(2) 0.2329(2) -0.3383(2) 0.0537(9) Uani 1 1 d . . . . .
H20 H 0.2416 0.2205 -0.3864 0.064 Uiso 1 1 calc R . . . .
C15 C 0.46098(18) -0.27225(19) 0.0473(2) 0.0502(7) Uani 1 1 d . . . . .
H21 H 0.4093 -0.2783 0.0593 0.060 Uiso 1 1 calc R . . . .
C5 C 0.26067(19) 0.1882(2) -0.21818(16) 0.0447(7) Uani 1 1 d . . . . .
N5 N 0.4061(2) 0.0019(2) 0.0979(3) 0.0807(13) Uani 1 1 d . . . . .
C6 C 0.2579(2) 0.2715(2) -0.1947(2) 0.0596(10) Uani 1 1 d . . . . .
H24 H 0.2635 0.2844 -0.1468 0.072 Uiso 1 1 calc R . . . .
C4 C 0.2551(2) 0.1678(2) -0.28895(17) 0.0519(8) Uani 1 1 d . . . . .
H26 H 0.2580 0.1120 -0.3037 0.062 Uiso 1 1 calc R . . . .
C1 C 0.23034(19) 0.1134(2) 0.1321(2) 0.0568(9) Uani 1 1 d . . . . .
C7 C 0.2467(3) 0.3346(2) -0.2447(2) 0.0627(10) Uani 1 1 d . . . . .
H30 H 0.2438 0.3905 -0.2300 0.075 Uiso 1 1 calc R . . . .
C18 C 0.4632(2) -0.0516(3) 0.0991(3) 0.0874(17) Uani 1 1 d . . . . .
H31 H 0.5088 -0.0432 0.1241 0.105 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.981(2) . ?
Zn1 N3 2.056(2) . ?
Zn1 N4 2.066(3) . ?
Zn1 O1 2.043(3) . ?
Zn1 O2 2.327(3) . ?
Zn1 C10 2.586(3) 3_445 ?
O3 C10 1.254(4) 3_445 ?
N1 C8 1.348(4) . ?
N1 C9 1.371(4) . ?
N1 C5 1.426(4) . ?
N3 N2 1.381(4) . ?
N3 C8 1.307(4) . ?
O4 C10 1.230(4) . ?
N4 C17 1.309(4) . ?
N4 N5 1.365(4) . ?
C17 H6 0.9300 . ?
C17 N6 1.339(4) . ?
O1 C1 1.259(5) . ?
C16 H8 0.9300 . ?
C16 C11 1.397(4) . ?
C16 C15 1.380(4) . ?
N6 C14 1.436(4) . ?
N6 C18 1.350(4) . ?
O2 C1 1.230(5) . ?
N2 C9 1.302(4) . ?
C13 H12 0.9300 . ?
C13 C14 1.383(5) . ?
C13 C12 1.383(5) . ?
C8 H13 0.9300 . ?
C14 C15 1.384(4) . ?
C10 Zn1 2.586(3) 3_545 ?
C10 O3 1.254(4) 3_545 ?
C10 C11 1.504(4) . ?
C12 H16 0.9300 . ?
C12 C11 1.387(4) . ?
C2 C3 1.381(5) . ?
C2 C1 1.509(5) 8_565 ?
C2 C7 1.376(6) . ?
C9 H19 0.9300 . ?
C3 H20 0.9300 . ?
C3 C4 1.401(5) . ?
C15 H21 0.9300 . ?
C5 C6 1.396(5) . ?
C5 C4 1.376(4) . ?
N5 C18 1.304(5) . ?
C6 H24 0.9300 . ?
C6 C7 1.390(5) . ?
C4 H26 0.9300 . ?
C1 C2 1.509(5) 8_566 ?
C7 H30 0.9300 . ?
C18 H31 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 N3 103.94(10) . . ?
O3 Zn1 N4 93.08(10) . . ?
O3 Zn1 O1 149.95(12) . . ?
O3 Zn1 O2 103.87(10) . . ?
O3 Zn1 C10 28.10(10) . 3_445 ?
N3 Zn1 N4 98.13(10) . . ?
N3 Zn1 O2 150.63(10) . . ?
N3 Zn1 C10 96.61(10) . 3_445 ?
N4 Zn1 O2 89.61(11) . . ?
N4 Zn1 C10 121.14(10) . 3_445 ?
O1 Zn1 N3 91.53(11) . . ?
O1 Zn1 N4 110.29(11) . . ?
O1 Zn1 O2 59.33(11) . . ?
O1 Zn1 C10 125.89(11) . 3_445 ?
O2 Zn1 C10 103.52(10) . 3_445 ?
C10 O3 Zn1 103.8(2) 3_445 . ?
C8 N1 C9 105.3(2) . . ?
C8 N1 C5 127.5(3) . . ?
C9 N1 C5 127.2(3) . . ?
N2 N3 Zn1 121.91(18) . . ?
C8 N3 Zn1 129.4(2) . . ?
C8 N3 N2 108.5(2) . . ?
C17 N4 Zn1 123.4(2) . . ?
C17 N4 N5 108.2(3) . . ?
N5 N4 Zn1 128.1(2) . . ?
N4 C17 H6 125.0 . . ?
N4 C17 N6 110.1(3) . . ?
N6 C17 H6 125.0 . . ?
C1 O1 Zn1 94.9(2) . . ?
C11 C16 H8 120.0 . . ?
C15 C16 H8 120.0 . . ?
C15 C16 C11 120.0(3) . . ?
C17 N6 C14 126.0(3) . . ?
C17 N6 C18 104.5(3) . . ?
C18 N6 C14 129.6(3) . . ?
C1 O2 Zn1 82.7(2) . . ?
C9 N2 N3 106.3(2) . . ?
C14 C13 H12 120.7 . . ?
C12 C13 H12 120.7 . . ?
C12 C13 C14 118.5(3) . . ?
N1 C8 H13 125.2 . . ?
N3 C8 N1 109.5(3) . . ?
N3 C8 H13 125.2 . . ?
C13 C14 N6 119.1(3) . . ?
C13 C14 C15 121.7(3) . . ?
C15 C14 N6 119.2(3) . . ?
O3 C10 Zn1 48.07(15) 3_545 3_545 ?
O3 C10 C11 116.8(3) 3_545 . ?
O4 C10 Zn1 74.52(18) . 3_545 ?
O4 C10 O3 122.5(3) . 3_545 ?
O4 C10 C11 120.6(3) . . ?
C11 C10 Zn1 164.6(2) . 3_545 ?
C13 C12 H16 119.5 . . ?
C13 C12 C11 120.9(3) . . ?
C11 C12 H16 119.5 . . ?
C3 C2 C1 120.9(3) . 8_565 ?
C7 C2 C3 120.5(3) . . ?
C7 C2 C1 118.6(3) . 8_565 ?
C16 C11 C10 119.6(3) . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 C10 120.9(3) . . ?
N1 C9 H19 124.8 . . ?
N2 C9 N1 110.4(3) . . ?
N2 C9 H19 124.8 . . ?
C2 C3 H20 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H20 120.0 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H21 120.4 . . ?
C14 C15 H21 120.4 . . ?
C6 C5 N1 118.3(3) . . ?
C4 C5 N1 119.8(3) . . ?
C4 C5 C6 121.9(3) . . ?
C18 N5 N4 105.6(3) . . ?
C5 C6 H24 120.9 . . ?
C7 C6 C5 118.2(3) . . ?
C7 C6 H24 120.9 . . ?
C3 C4 H26 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H26 120.7 . . ?
O1 C1 C2 117.1(4) . 8_566 ?
O2 C1 O1 122.0(3) . . ?
O2 C1 C2 120.9(4) . 8_566 ?
C2 C7 C6 120.7(3) . . ?
C2 C7 H30 119.6 . . ?
C6 C7 H30 119.6 . . ?
N6 C18 H31 124.2 . . ?
N5 C18 N6 111.6(3) . . ?
N5 C18 H31 124.2 . . ?

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 N3 N2 C9 -175.5(2) . . . . ?
Zn1 N3 C8 N1 175.2(2) . . . . ?
Zn1 N4 C17 N6 -175.9(2) . . . . ?
Zn1 N4 N5 C18 175.5(4) . . . . ?
Zn1 O1 C1 O2 -11.1(4) . . . . ?
Zn1 O1 C1 C2 167.2(3) . . . 8_566 ?
Zn1 O2 C1 O1 9.8(3) . . . . ?
Zn1 O2 C1 C2 -168.4(3) . . . 8_566 ?
Zn1 C10 C11 C16 -172.9(7) 3_545 . . . ?
Zn1 C10 C11 C12 7.4(10) 3_545 . . . ?
O3 C10 C11 C16 175.9(3) 3_545 . . . ?
O3 C10 C11 C12 -3.8(5) 3_545 . . . ?
N1 C5 C6 C7 -178.2(3) . . . . ?
N1 C5 C4 C3 179.1(3) . . . . ?
N3 N2 C9 N1 -0.2(4) . . . . ?
O4 C10 C11 C16 -4.6(5) . . . . ?
O4 C10 C11 C12 175.7(3) . . . . ?
N4 C17 N6 C14 -178.4(3) . . . . ?
N4 C17 N6 C18 1.0(5) . . . . ?
N4 N5 C18 N6 -1.0(7) . . . . ?
C17 N4 N5 C18 1.6(5) . . . . ?
C17 N6 C14 C13 134.9(4) . . . . ?
C17 N6 C14 C15 -42.7(5) . . . . ?
C17 N6 C18 N5 0.0(6) . . . . ?
N6 C14 C15 C16 176.1(3) . . . . ?
N2 N3 C8 N1 0.1(4) . . . . ?
C13 C14 C15 C16 -1.4(6) . . . . ?
C13 C12 C11 C16 -0.6(5) . . . . ?
C13 C12 C11 C10 179.1(3) . . . . ?
C8 N1 C9 N2 0.2(4) . . . . ?
C8 N1 C5 C6 37.8(5) . . . . ?
C8 N1 C5 C4 -142.5(4) . . . . ?
C8 N3 N2 C9 0.0(4) . . . . ?
C14 N6 C18 N5 179.4(4) . . . . ?
C14 C13 C12 C11 1.1(6) . . . . ?
C12 C13 C14 N6 -177.6(3) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C11 C16 C15 C14 1.9(5) . . . . ?
C9 N1 C8 N3 -0.2(4) . . . . ?
C9 N1 C5 C6 -140.4(4) . . . . ?
C9 N1 C5 C4 39.2(5) . . . . ?
C3 C2 C7 C6 -0.7(6) . . . . ?
C15 C16 C11 C10 179.4(3) . . . . ?
C15 C16 C11 C12 -0.9(5) . . . . ?
C5 N1 C8 N3 -178.8(3) . . . . ?
C5 N1 C9 N2 178.8(3) . . . . ?
C5 C6 C7 C2 -1.2(6) . . . . ?
N5 N4 C17 N6 -1.7(4) . . . . ?
C6 C5 C4 C3 -1.2(6) . . . . ?
C4 C5 C6 C7 2.1(6) . . . . ?
C1 C2 C3 C4 178.9(3) 8_565 . . . ?
C1 C2 C7 C6 -178.0(4) 8_565 . . . ?
C7 C2 C3 C4 1.7(6) . . . . ?
C18 N6 C14 C13 -44.4(6) . . . . ?
C18 N6 C14 C15 138.0(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.027 0.250 476 134 ' '
2 0.000 0.000 0.750 476 134 ' '
3 0.500 -0.021 0.250 476 134 ' '
4 0.500 -0.003 0.750 476 134 ' '

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/cc1khfs8
_database_code_depnum_ccdc_archive 'CCDC 1444810'
_audit_update_record             
;
2015-12-30 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;
_audit_creation_date             2015-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C36 H24 N12 O8 Zn2)'
_chemical_formula_sum            'C18 H12 N6 O4 Zn'
_chemical_formula_weight         441.71
_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'
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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x+1/2, -y, z+1/2'

_cell_length_a                   14.6252(7)
_cell_length_b                   16.5703(7)
_cell_length_c                   10.4179(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2524.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7831
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.6010
_cell_measurement_theta_min      4.0820
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17535
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.44
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -2.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9291   38.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9291  -99.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -18.00   28.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.9291  -99.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega  -13.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9291   38.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega  -55.00   34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9291  -38.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
  6 omega   49.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       11.9291 -178.0000    0.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0287596000
_diffrn_orient_matrix_UB_12      -0.0270529000
_diffrn_orient_matrix_UB_13      -0.0341320000
_diffrn_orient_matrix_UB_21      -0.0389948000
_diffrn_orient_matrix_UB_22      0.0211980000
_diffrn_orient_matrix_UB_23      0.0222446000
_diffrn_orient_matrix_UB_31      0.0019771000
_diffrn_orient_matrix_UB_32      0.0255456000
_diffrn_orient_matrix_UB_33      -0.0545255000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5758
_reflns_number_total             6397
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6397
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1110P)²+6.5071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2112
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H10(0.051) H16(0.042) H17(0.042) H22(0.059) H31(0.063) H32(0.099)
 H33(0.058) H35(0.038) H37(0.065) H38(0.053) H42(0.066) H44(0.068) H45(0.07)
 H47(0.075) H48(0.056) H49(0.069) H56(0.102) H60(0.085) H65(0.061) H73(0.081)
 H74(0.063) H2(0.059) H1AA(0.074) H0AA(0.081)
 Fixed X: H10(0.2505) H16(0.4322) H17(-0.1141) H22(0.1563) H31(0.1572)
 H32(0.0321) H33(0.23) H35(-0.282) H37(0.0539) H38(-0.0977) H42(0.0812) H44(-
 0.4285) H45(0.1133) H47(-0.5035) H48(-0.0203) H49(0.4703) H56(-0.4886) H60(-
 0.4779) H65(0.0693) H73(0.5809) H74(0.2706) H2(-0.0055) H1AA(0.1902) H0AA(-
 0.5588)
 Fixed Y: H10(0.4023) H16(0.0854) H17(0.4039) H22(0.3624) H31(0.5248)
 H32(0.2741) H33(0.4702) H35(0.085) H37(0.1421) H38(0.4705) H42(0.626) H44(-
 0.0154) H45(0.2768) H47(-0.1255) H48(0.3647) H49(-0.0288) H56(0.2113)
 H60(0.0842) H65(0.6252) H73(0.2132) H74(0.0016) H2(0.5183) H1AA(-0.1087) H0AA(-
 0.0265)
 Fixed Z: H10(0.8043) H16(0.8652) H17(1.3074) H22(1.1239) H31(0.7832)
 H32(0.7655) H33(1.0197) H35(1.3558) H37(1.1638) H38(0.5319) H42(0.6914)
 H44(1.4009) H45(1.3058) H47(1.342) H48(0.6309) H49(0.7221) H56(1.2293)
 H60(1.0547) H65(1.2149) H73(0.6181) H74(1.0856) H2(1.3111) H1AA(1.159)
 H0AA(0.9971)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn -0.20280(7) 0.25382(5) 1.46398(8) 0.0294(3) Uani 1 d . . . .
Zn2 Zn 0.34048(7) 0.25255(6) 0.95685(9) 0.0315(3) Uani 1 d . . . .
O8 O 0.4361(6) 0.3025(5) 1.0895(8) 0.065(2) Uani 1 d . . . .
O5 O 0.2985(5) 0.1480(4) 1.0269(7) 0.0455(17) Uani 1 d . . . .
N8 N 0.4290(6) 0.2028(5) 0.8202(10) 0.052(2) Uani 1 d . . . U
O4 O -0.2960(6) 0.3051(5) 1.5934(7) 0.060(2) Uani 1 d . . . .
N2 N -0.2975(6) 0.2022(5) 1.3500(8) 0.044(2) Uani 1 d . . . U
C32 C 0.0739(8) 0.4300(5) 0.7193(10) 0.039(2) Uani 1 d . . . .
O1 O -0.1581(5) 0.1500(4) 1.5338(6) 0.0401(16) Uani 1 d . . . .
O7 O 0.3823(6) 0.3899(5) 0.9468(9) 0.069(3) Uani 1 d . . . .
O3 O -0.2395(6) 0.3877(6) 1.4573(10) 0.075(3) Uani 1 d . . . .
C35 C 0.2080(6) 0.3609(6) 0.8130(11) 0.043(3) Uani 1 d . . . .
H10 H 0.2505 0.4023 0.8043 0.051 Uiso 1 calc . . R .
O6 O 0.2157(6) 0.2236(5) 1.1500(9) 0.064(2) Uani 1 d . . . .
N1 N -0.3931(7) 0.1177(5) 1.2644(9) 0.052(2) Uani 1 d . . . U
N5 N -0.0890(5) 0.2930(5) 1.3731(7) 0.0352(18) Uani 1 d . . . .
N7 N 0.5234(6) 0.1204(5) 0.7290(9) 0.053(2) Uani 1 d . . . U
N11 N 0.2243(5) 0.2938(5) 0.8636(10) 0.053(2) Uani 1 d . . . .
C27 C 0.4559(7) 0.1273(6) 0.8160(8) 0.035(2) Uani 1 d . . . .
H16 H 0.4322 0.0854 0.8652 0.042 Uiso 1 calc . . R .
C17 C -0.0721(6) 0.3622(5) 1.3170(9) 0.035(2) Uani 1 d . . . .
H17 H -0.1141 0.4039 1.3074 0.042 Uiso 1 calc . . R .
N10 N 0.1218(6) 0.3648(5) 0.7736(8) 0.043(2) Uani 1 d . . . .
O2 O -0.0838(6) 0.2263(4) 1.6766(7) 0.059(2) Uani 1 d . . . .
N4 N 0.0154(6) 0.3642(4) 1.2750(8) 0.0367(18) Uani 1 d . . . .
C29 C -0.0213(7) 0.5604(6) 0.6061(9) 0.041(2) Uani 1 d . . . .
C15 C 0.1375(8) 0.4152(6) 1.1380(10) 0.049(2) Uani 1 d . . . U
H22 H 0.1563 0.3624 1.1239 0.059 Uiso 1 calc . . R .
C23 C 0.5734(7) 0.0520(5) 0.6880(8) 0.033(2) Uani 1 d . . . U
C28 C -0.0712(8) 0.6267(7) 0.5405(12) 0.053(3) Uani 1 d . . . .
C19 C 0.2340(7) 0.1578(6) 1.1035(9) 0.039(2) Uani 1 d . . . .
C14 C 0.0631(9) 0.4317(5) 1.2179(11) 0.042(2) Uani 1 d . . . U
C20 C 0.1749(6) 0.0843(5) 1.1332(9) 0.034(2) Uani 1 d . . . .
C2 C -0.5465(7) -0.0881(6) 1.1668(9) 0.041(2) Uani 1 d . . . .
C31 C 0.1051(8) 0.5139(7) 0.7349(11) 0.052(3) Uani 1 d . . . .
H31 H 0.1572 0.5248 0.7832 0.063 Uiso 1 calc . . R .
C36 C 0.0891(9) 0.2915(7) 0.7935(16) 0.083(5) Uani 1 d . . . .
H32 H 0.0321 0.2741 0.7655 0.099 Uiso 1 calc . . R .
C16 C 0.1839(8) 0.4804(7) 1.0790(10) 0.049(2) Uani 1 d . . . U
H33 H 0.2300 0.4702 1.0197 0.058 Uiso 1 calc . . R .
N6 N -0.0089(6) 0.2465(4) 1.3631(11) 0.051(3) Uani 1 d . . . .
C9 C -0.3181(7) 0.1278(5) 1.3281(8) 0.032(2) Uani 1 d . . . U
H35 H -0.2820 0.0850 1.3558 0.038 Uiso 1 calc . . R .
C11 C 0.1610(8) 0.5591(7) 1.1092(12) 0.055(2) Uani 1 d . . . U
C21 C 0.0815(9) 0.0916(7) 1.1644(10) 0.054(3) Uani 1 d . . . .
H37 H 0.0539 0.1421 1.1638 0.065 Uiso 1 calc . . R .
C34 C -0.0481(7) 0.4814(6) 0.5850(10) 0.044(3) Uani 1 d . . . .
H38 H -0.0977 0.4705 0.5319 0.053 Uiso 1 calc . . R .
N12 N 0.1467(8) 0.2466(5) 0.8572(14) 0.069(4) Uani 1 d . . . .
C30 C 0.0599(10) 0.5736(6) 0.6809(10) 0.055(3) Uani 1 d . . . .
H42 H 0.0812 0.6260 0.6914 0.066 Uiso 1 calc . . R .
C4 C -0.4533(8) -0.0189(7) 1.3189(11) 0.056(3) Uani 1 d . . . .
H44 H -0.4285 -0.0154 1.4009 0.068 Uiso 1 calc . . R .
C18 C 0.0521(8) 0.2911(6) 1.3142(12) 0.059(3) Uani 1 d . . . .
H45 H 0.1133 0.2768 1.3058 0.070 Uiso 1 calc . . R .
C10 C -0.2909(8) 0.3756(7) 1.5534(11) 0.050(3) Uani 1 d . . . .
C3 C -0.5003(9) -0.0822(7) 1.2853(11) 0.063(3) Uani 1 d . . . .
H47 H -0.5035 -0.1255 1.3420 0.075 Uiso 1 calc . . R .
C33 C -0.0002(8) 0.4173(7) 0.6441(9) 0.047(3) Uani 1 d . . . .
H48 H -0.0203 0.3647 0.6309 0.056 Uiso 1 calc . . R .
C22 C 0.5309(8) -0.0241(6) 0.6961(13) 0.057(3) Uani 1 d . . . .
H49 H 0.4703 -0.0288 0.7221 0.069 Uiso 1 calc . . R .
C5 C -0.4404(10) 0.0443(7) 1.2303(12) 0.056(3) Uani 1 d . . . U
C8 C -0.4300(12) 0.1982(9) 1.2570(14) 0.085(4) Uani 1 d . . . U
H56 H -0.4886 0.2113 1.2293 0.102 Uiso 1 calc . . R .
C6 C -0.4834(10) 0.0411(8) 1.1115(12) 0.071(4) Uani 1 d . . . U
H60 H -0.4779 0.0842 1.0547 0.085 Uiso 1 calc . . R .
N9 N 0.4759(9) 0.2484(5) 0.7348(12) 0.067(3) Uani 1 d . . . U
C12 C 0.0868(8) 0.5726(6) 1.1957(11) 0.051(2) Uani 1 d . . . U
H65 H 0.0693 0.6252 1.2149 0.061 Uiso 1 calc . . R .
C26 C 0.5373(9) 0.1986(6) 0.6788(13) 0.068(3) Uani 1 d . . . U
H73 H 0.5809 0.2132 0.6181 0.081 Uiso 1 calc . . R .
C25 C 0.2122(8) 0.0079(7) 1.1194(10) 0.052(3) Uani 1 d . . . .
H74 H 0.2706 0.0016 1.0856 0.063 Uiso 1 calc . . R .
N3 N -0.3685(11) 0.2496(6) 1.2950(13) 0.078(4) Uani 1 d . . . U
C1 C -0.1015(7) 0.1607(6) 1.6225(10) 0.044(2) Uani 1 d . . . .
C13 C 0.0405(7) 0.5088(6) 1.2514(11) 0.049(2) Uani 1 d . . . U
H2 H -0.0055 0.5183 1.3111 0.059 Uiso 1 calc . . R .
C24 C 0.1621(9) -0.0584(6) 1.1561(11) 0.061(4) Uani 1 d . . . .
H1AA H 0.1902 -0.1087 1.1590 0.074 Uiso 1 calc . . R .
C7 C -0.5330(10) -0.0236(8) 1.0785(12) 0.067(3) Uani 1 d . . . U
H0AA H -0.5588 -0.0265 0.9971 0.081 Uiso 1 calc . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.097(8) . ?
Zn1 N2 2.015(8) . ?
Zn1 O1 1.980(6) . ?
Zn1 O3 2.284(10) . ?
Zn1 N5 2.021(8) . ?
Zn2 O8 2.133(8) . ?
Zn2 O5 1.978(6) . ?
Zn2 N8 2.093(9) . ?
Zn2 O7 2.358(9) . ?
Zn2 N11 2.073(9) . ?
O8 C28 1.284(14) 2_565 ?
O5 C19 1.247(12) . ?
N8 C27 1.312(12) . ?
N8 N9 1.355(13) . ?
O4 C10 1.243(14) . ?
N2 C9 1.289(12) . ?
N2 N3 1.422(14) . ?
C32 N10 1.408(12) . ?
C32 C31 1.472(14) . ?
C32 C33 1.354(15) . ?
O1 C1 1.254(12) . ?
O7 C28 1.221(15) 2_565 ?
O3 C10 1.267(14) . ?
C35 H10 0.9300 . ?
C35 N11 1.252(12) . ?
C35 N10 1.327(13) . ?
O6 C19 1.222(12) . ?
N1 C9 1.294(13) . ?
N1 C5 1.443(15) . ?
N1 C8 1.441(16) . ?
N5 C17 1.312(12) . ?
N5 N6 1.407(11) . ?
N7 C27 1.345(12) . ?
N7 C23 1.415(12) . ?
N7 C26 1.412(13) . ?
N11 N12 1.380(13) . ?
C27 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 N4 1.353(12) . ?
N10 C36 1.320(13) . ?
O2 C1 1.251(12) . ?
N4 C14 1.445(12) . ?
N4 C18 1.386(14) . ?
C29 C28 1.486(15) . ?
C29 C34 1.383(15) . ?
C29 C30 1.436(16) . ?
C15 H22 0.9300 . ?
C15 C14 1.397(15) . ?
C15 C16 1.415(15) . ?
C23 C22 1.409(14) . ?
C23 C24 1.343(17) 2_554 ?
C28 Zn2 2.536(11) 2_464 ?
C28 O8 1.284(14) 2_464 ?
C28 O7 1.221(15) 2_464 ?
C19 C20 1.525(13) . ?
C14 C13 1.364(13) . ?
C20 C21 1.408(15) . ?
C20 C25 1.386(14) . ?
C2 C3 1.411(16) . ?
C2 C1 1.519(14) 2_454 ?
C2 C7 1.423(15) . ?
C31 H31 0.9300 . ?
C31 C30 1.316(15) . ?
C36 H32 0.9300 . ?
C36 N12 1.306(15) . ?
C16 H33 0.9300 . ?
C16 C11 1.384(15) . ?
N6 C18 1.265(14) . ?
C9 H35 0.9300 . ?
C11 C10 1.415(16) 2_564 ?
C11 C12 1.428(14) . ?
C21 H37 0.9300 . ?
C21 C22 1.381(16) 2_455 ?
C34 H38 0.9300 . ?
C34 C33 1.413(14) . ?
C30 H42 0.9300 . ?
C4 H44 0.9300 . ?
C4 C3 1.302(17) . ?
C4 C5 1.409(16) . ?
C18 H45 0.9300 . ?
C10 C11 1.415(16) 2_465 ?
C3 H47 0.9300 . ?
C33 H48 0.9300 . ?
C22 C21 1.381(16) 2_554 ?
C22 H49 0.9300 . ?
C5 C6 1.389(17) . ?
C8 H56 0.9300 . ?
C8 N3 1.300(19) . ?
C6 H60 0.9300 . ?
C6 C7 1.340(18) . ?
N9 C26 1.352(15) . ?
C12 H65 0.9300 . ?
C12 C13 1.383(13) . ?
C26 H73 0.9300 . ?
C25 H74 0.9300 . ?
C25 C24 1.375(14) . ?
C1 C2 1.519(14) 2 ?
C13 H2 0.9300 . ?
C24 C23 1.343(17) 2_455 ?
C24 H1AA 0.9300 . ?
C7 H0AA 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O3 58.2(3) . . ?
N2 Zn1 O4 96.0(4) . . ?
N2 Zn1 O3 103.5(4) . . ?
N2 Zn1 N5 115.2(4) . . ?
O1 Zn1 O4 109.3(3) . . ?
O1 Zn1 N2 94.3(3) . . ?
O1 Zn1 O3 159.0(3) . . ?
O1 Zn1 N5 100.3(3) . . ?
N5 Zn1 O4 134.9(3) . . ?
N5 Zn1 O3 82.4(3) . . ?
O8 Zn2 O7 59.0(3) . . ?
O5 Zn2 O8 107.7(3) . . ?
O5 Zn2 N8 95.6(3) . . ?
O5 Zn2 O7 160.4(3) . . ?
O5 Zn2 N11 102.0(3) . . ?
N8 Zn2 O8 100.9(4) . . ?
N8 Zn2 O7 100.9(3) . . ?
N11 Zn2 O8 135.4(3) . . ?
N11 Zn2 N8 108.5(4) . . ?
N11 Zn2 O7 82.7(3) . . ?
C28 O8 Zn2 92.4(7) 2_565 . ?
C19 O5 Zn2 110.8(6) . . ?
C27 N8 Zn2 125.7(7) . . ?
C27 N8 N9 111.0(8) . . ?
N9 N8 Zn2 122.7(6) . . ?
C10 O4 Zn1 97.2(7) . . ?
C9 N2 Zn1 132.1(7) . . ?
C9 N2 N3 106.6(8) . . ?
N3 N2 Zn1 120.3(7) . . ?
N10 C32 C31 121.8(9) . . ?
C33 C32 N10 120.8(9) . . ?
C33 C32 C31 117.4(10) . . ?
C1 O1 Zn1 111.4(6) . . ?
C28 O7 Zn2 83.8(7) 2_565 . ?
C10 O3 Zn1 87.8(8) . . ?
N11 C35 H10 124.6 . . ?
N11 C35 N10 110.8(8) . . ?
N10 C35 H10 124.6 . . ?
C9 N1 C5 130.0(10) . . ?
C9 N1 C8 103.0(9) . . ?
C8 N1 C5 126.0(11) . . ?
C17 N5 Zn1 130.2(6) . . ?
C17 N5 N6 106.8(7) . . ?
N6 N5 Zn1 123.0(6) . . ?
C27 N7 C23 130.6(8) . . ?
C27 N7 C26 106.1(8) . . ?
C26 N7 C23 123.3(8) . . ?
C35 N11 Zn2 130.2(7) . . ?
C35 N11 N12 109.1(8) . . ?
N12 N11 Zn2 120.6(6) . . ?
N8 C27 N7 108.9(8) . . ?
N8 C27 H16 125.6 . . ?
N7 C27 H16 125.6 . . ?
N5 C17 H17 124.9 . . ?
N5 C17 N4 110.1(8) . . ?
N4 C17 H17 124.9 . . ?
C35 N10 C32 129.4(8) . . ?
C36 N10 C32 126.1(9) . . ?
C36 N10 C35 104.5(8) . . ?
C17 N4 C14 127.4(8) . . ?
C17 N4 C18 104.4(8) . . ?
C18 N4 C14 127.6(9) . . ?
C34 C29 C28 119.1(10) . . ?
C34 C29 C30 117.7(9) . . ?
C30 C29 C28 122.9(10) . . ?
C14 C15 H22 120.5 . . ?
C14 C15 C16 118.9(9) . . ?
C16 C15 H22 120.5 . . ?
C22 C23 N7 118.1(9) . . ?
C24 C23 N7 120.7(9) 2_554 . ?
C24 C23 C22 120.8(9) 2_554 . ?
O8 C28 Zn2 57.2(5) 2_464 2_464 ?
O8 C28 C29 116.9(11) 2_464 . ?
O7 C28 Zn2 67.6(7) 2_464 2_464 ?
O7 C28 O8 124.7(11) 2_464 2_464 ?
O7 C28 C29 118.4(10) 2_464 . ?
C29 C28 Zn2 172.7(9) . 2_464 ?
O5 C19 C20 117.0(8) . . ?
O6 C19 O5 122.4(9) . . ?
O6 C19 C20 120.5(9) . . ?
C15 C14 N4 118.0(8) . . ?
C13 C14 N4 120.2(9) . . ?
C13 C14 C15 121.6(9) . . ?
C21 C20 C19 121.8(9) . . ?
C25 C20 C19 119.0(8) . . ?
C25 C20 C21 118.9(9) . . ?
C3 C2 C1 125.1(10) . 2_454 ?
C3 C2 C7 116.5(10) . . ?
C7 C2 C1 118.2(9) . 2_454 ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(10) . . ?
C30 C31 H31 119.8 . . ?
N10 C36 H32 124.1 . . ?
N12 C36 N10 111.7(10) . . ?
N12 C36 H32 124.1 . . ?
C15 C16 H33 119.9 . . ?
C11 C16 C15 120.3(10) . . ?
C11 C16 H33 119.9 . . ?
C18 N6 N5 107.3(8) . . ?
N2 C9 N1 114.4(9) . . ?
N2 C9 H35 122.8 . . ?
N1 C9 H35 122.8 . . ?
C16 C11 C10 120.4(10) . 2_564 ?
C16 C11 C12 118.4(10) . . ?
C10 C11 C12 121.2(10) 2_564 . ?
C20 C21 H37 119.8 . . ?
C22 C21 C20 120.3(10) 2_455 . ?
C22 C21 H37 119.8 2_455 . ?
C29 C34 H38 120.0 . . ?
C29 C34 C33 120.1(10) . . ?
C33 C34 H38 120.0 . . ?
C36 N12 N11 103.3(9) . . ?
C29 C30 H42 118.9 . . ?
C31 C30 C29 122.2(10) . . ?
C31 C30 H42 118.9 . . ?
C3 C4 H44 120.2 . . ?
C3 C4 C5 119.5(11) . . ?
C5 C4 H44 120.2 . . ?
N4 C18 H45 124.6 . . ?
N6 C18 N4 110.9(10) . . ?
N6 C18 H45 124.6 . . ?
O4 C10 O3 116.7(10) . . ?
O4 C10 C11 123.4(11) . 2_465 ?
O3 C10 C11 119.9(11) . 2_465 ?
C2 C3 H47 118.5 . . ?
C4 C3 C2 123.0(10) . . ?
C4 C3 H47 118.5 . . ?
C32 C33 C34 122.1(10) . . ?
C32 C33 H48 119.0 . . ?
C34 C33 H48 119.0 . . ?
C23 C22 H49 120.8 . . ?
C21 C22 C23 118.3(10) 2_554 . ?
C21 C22 H49 120.8 2_554 . ?
C4 C5 N1 121.9(11) . . ?
C6 C5 N1 117.9(11) . . ?
C6 C5 C4 119.7(12) . . ?
N1 C8 H56 125.3 . . ?
N3 C8 N1 109.3(12) . . ?
N3 C8 H56 125.3 . . ?
C5 C6 H60 119.9 . . ?
C7 C6 C5 120.3(12) . . ?
C7 C6 H60 119.9 . . ?
C26 N9 N8 106.2(8) . . ?
C11 C12 H65 119.4 . . ?
C13 C12 C11 121.1(9) . . ?
C13 C12 H65 119.4 . . ?
N7 C26 H73 126.1 . . ?
N9 C26 N7 107.8(9) . . ?
N9 C26 H73 126.1 . . ?
C20 C25 H74 120.3 . . ?
C24 C25 C20 119.4(10) . . ?
C24 C25 H74 120.3 . . ?
C8 N3 N2 105.4(9) . . ?
O1 C1 C2 117.4(9) . 2 ?
O2 C1 O1 126.3(9) . . ?
O2 C1 C2 116.2(9) . 2 ?
C14 C13 C12 119.4(9) . . ?
C14 C13 H2 120.3 . . ?
C12 C13 H2 120.3 . . ?
C23 C24 C25 121.3(10) 2_455 . ?
C23 C24 H1AA 119.3 2_455 . ?
C25 C24 H1AA 119.3 . . ?
C2 C7 H0AA 119.6 . . ?
C6 C7 C2 120.7(11) . . ?
C6 C7 H0AA 119.6 . . ?

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 O4 C10 O3 2.3(11) . . . . ?
Zn1 O4 C10 C11 -178.0(10) . . . 2_465 ?
Zn1 N2 C9 N1 169.2(8) . . . . ?
Zn1 N2 N3 C8 -163.7(10) . . . . ?
Zn1 O1 C1 O2 10.4(13) . . . . ?
Zn1 O1 C1 C2 -167.5(7) . . . 2 ?
Zn1 O3 C10 O4 -2.1(10) . . . . ?
Zn1 O3 C10 C11 178.2(10) . . . 2_465 ?
Zn1 N5 C17 N4 176.3(6) . . . . ?
Zn1 N5 N6 C18 -172.7(8) . . . . ?
Zn2 O5 C19 O6 -16.1(13) . . . . ?
Zn2 O5 C19 C20 161.3(6) . . . . ?
Zn2 N8 C27 N7 -170.0(7) . . . . ?
Zn2 N8 N9 C26 169.2(9) . . . . ?
Zn2 N11 N12 C36 179.7(10) . . . . ?
O8 Zn2 O5 C19 85.0(7) . . . . ?
O8 Zn2 N8 C27 96.1(9) . . . . ?
O8 Zn2 N8 N9 -74.2(11) . . . . ?
O8 Zn2 O7 C28 -1.5(7) . . . 2_565 ?
O8 Zn2 N11 C35 40.5(13) . . . . ?
O8 Zn2 N11 N12 -135.1(9) . . . . ?
O5 Zn2 O8 C28 -162.7(6) . . . 2_565 ?
O5 Zn2 N8 C27 -13.2(10) . . . . ?
O5 Zn2 N8 N9 176.5(10) . . . . ?
O5 Zn2 O7 C28 49.3(12) . . . 2_565 ?
O5 Zn2 N11 C35 171.8(11) . . . . ?
O5 Zn2 N11 N12 -3.8(10) . . . . ?
O5 C19 C20 C21 -149.7(10) . . . . ?
O5 C19 C20 C25 25.2(14) . . . . ?
N8 Zn2 O8 C28 97.8(7) . . . 2_565 ?
N8 Zn2 O5 C19 -171.7(7) . . . . ?
N8 Zn2 O7 C28 -97.7(7) . . . 2_565 ?
N8 Zn2 N11 C35 -88.1(11) . . . . ?
N8 Zn2 N11 N12 96.3(10) . . . . ?
N8 N9 C26 N7 2.5(16) . . . . ?
O4 Zn1 N2 C9 -112.3(10) . . . . ?
O4 Zn1 N2 N3 55.0(10) . . . . ?
O4 Zn1 O1 C1 -75.3(7) . . . . ?
O4 Zn1 O3 C10 1.3(6) . . . . ?
O4 Zn1 N5 C17 -42.2(10) . . . . ?
O4 Zn1 N5 N6 135.9(8) . . . . ?
N2 Zn1 O4 C10 -103.5(7) . . . . ?
N2 Zn1 O1 C1 -173.2(7) . . . . ?
N2 Zn1 O3 C10 90.0(7) . . . . ?
N2 Zn1 N5 C17 87.0(9) . . . . ?
N2 Zn1 N5 N6 -94.9(8) . . . . ?
C32 N10 C36 N12 -173.4(12) . . . . ?
C32 C31 C30 C29 0.5(19) . . . . ?
O1 Zn1 O4 C10 159.8(6) . . . . ?
O1 Zn1 N2 C9 -2.3(10) . . . . ?
O1 Zn1 N2 N3 165.0(10) . . . . ?
O1 Zn1 O3 C10 -56.8(11) . . . . ?
O1 Zn1 N5 C17 -173.2(8) . . . . ?
O1 Zn1 N5 N6 4.9(8) . . . . ?
O7 Zn2 O8 C28 1.5(6) . . . 2_565 ?
O7 Zn2 O5 C19 40.8(13) . . . . ?
O7 Zn2 N8 C27 156.2(9) . . . . ?
O7 Zn2 N8 N9 -14.1(11) . . . . ?
O7 Zn2 N11 C35 11.1(11) . . . . ?
O7 Zn2 N11 N12 -164.5(10) . . . . ?
O3 Zn1 O4 C10 -1.4(6) . . . . ?
O3 Zn1 N2 C9 -170.9(9) . . . . ?
O3 Zn1 N2 N3 -3.6(10) . . . . ?
O3 Zn1 O1 C1 -25.5(12) . . . . ?
O3 Zn1 N5 C17 -14.3(8) . . . . ?
O3 Zn1 N5 N6 163.8(8) . . . . ?
C35 N11 N12 C36 3.2(16) . . . . ?
C35 N10 C36 N12 8.0(17) . . . . ?
O6 C19 C20 C21 27.7(15) . . . . ?
O6 C19 C20 C25 -157.3(10) . . . . ?
N1 C5 C6 C7 -175.9(13) . . . . ?
N1 C8 N3 N2 -10.6(16) . . . . ?
N5 Zn1 O4 C10 31.6(8) . . . . ?
N5 Zn1 N2 C9 101.2(10) . . . . ?
N5 Zn1 N2 N3 -91.5(10) . . . . ?
N5 Zn1 O1 C1 70.2(7) . . . . ?
N5 Zn1 O3 C10 -155.8(7) . . . . ?
N5 C17 N4 C14 -174.5(9) . . . . ?
N5 C17 N4 C18 -2.1(11) . . . . ?
N5 N6 C18 N4 -7.2(14) . . . . ?
N7 C23 C22 C21 -175.7(10) . . . 2_554 ?
N11 Zn2 O8 C28 -33.3(9) . . . 2_565 ?
N11 Zn2 O5 C19 -61.4(7) . . . . ?
N11 Zn2 N8 C27 -117.8(9) . . . . ?
N11 Zn2 N8 N9 71.9(11) . . . . ?
N11 Zn2 O7 C28 154.7(8) . . . 2_565 ?
N11 C35 N10 C32 175.8(10) . . . . ?
N11 C35 N10 C36 -5.7(14) . . . . ?
C27 N8 N9 C26 -2.4(16) . . . . ?
C27 N7 C23 C22 27.4(17) . . . . ?
C27 N7 C23 C24 -145.2(12) . . . 2_554 ?
C27 N7 C26 N9 -1.8(15) . . . . ?
C17 N5 N6 C18 5.8(13) . . . . ?
C17 N4 C14 C15 -155.8(11) . . . . ?
C17 N4 C14 C13 30.0(18) . . . . ?
C17 N4 C18 N6 6.0(13) . . . . ?
N10 C32 C31 C30 178.7(12) . . . . ?
N10 C32 C33 C34 -178.0(10) . . . . ?
N10 C35 N11 Zn2 -174.4(8) . . . . ?
N10 C35 N11 N12 1.6(14) . . . . ?
N10 C36 N12 N11 -7.0(18) . . . . ?
N4 C14 C13 C12 -179.9(12) . . . . ?
C29 C34 C33 C32 -1.9(16) . . . . ?
C15 C14 C13 C12 6(2) . . . . ?
C15 C16 C11 C10 178.0(11) . . . 2_564 ?
C15 C16 C11 C12 -3.2(18) . . . . ?
C23 N7 C27 N8 -178.8(11) . . . . ?
C23 N7 C26 N9 177.4(12) . . . . ?
C28 C29 C34 C33 178.6(10) . . . . ?
C28 C29 C30 C31 -177.7(11) . . . . ?
C19 C20 C21 C22 -177.3(10) . . . 2_455 ?
C19 C20 C25 C24 174.6(10) . . . . ?
C14 N4 C18 N6 178.3(10) . . . . ?
C14 C15 C16 C11 5.7(18) . . . . ?
C20 C25 C24 C23 9.5(18) . . . 2_455 ?
C31 C32 N10 C35 -20.0(17) . . . . ?
C31 C32 N10 C36 161.7(13) . . . . ?
C31 C32 C33 C34 -1.7(16) . . . . ?
C16 C15 C14 N4 178.6(10) . . . . ?
C16 C15 C14 C13 -7(2) . . . . ?
C16 C11 C12 C13 2(2) . . . . ?
N6 N5 C17 N4 -2.0(11) . . . . ?
C9 N2 N3 C8 6.5(15) . . . . ?
C9 N1 C5 C4 44.3(19) . . . . ?
C9 N1 C5 C6 -143.6(13) . . . . ?
C9 N1 C8 N3 10.9(15) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C21 C20 C25 C24 -10.3(16) . . . . ?
C34 C29 C28 Zn2 125(6) . . . 2_464 ?
C34 C29 C28 O8 159.7(10) . . . 2_464 ?
C34 C29 C28 O7 -18.5(15) . . . 2_464 ?
C34 C29 C30 C31 -4.1(18) . . . . ?
C30 C29 C28 Zn2 -61(7) . . . 2_464 ?
C30 C29 C28 O8 -26.8(16) . . . 2_464 ?
C30 C29 C28 O7 155.1(11) . . . 2_464 ?
C30 C29 C34 C33 4.7(15) . . . . ?
C4 C5 C6 C7 -4(2) . . . . ?
C18 N4 C14 C15 33.5(18) . . . . ?
C18 N4 C14 C13 -140.6(12) . . . . ?
C10 C11 C12 C13 -179.2(12) 2_564 . . . ?
C3 C2 C7 C6 -4.1(19) . . . . ?
C3 C4 C5 N1 176.7(12) . . . . ?
C3 C4 C5 C6 4.8(19) . . . . ?
C33 C32 N10 C35 156.1(11) . . . . ?
C33 C32 N10 C36 -22.1(18) . . . . ?
C33 C32 C31 C30 2.4(17) . . . . ?
C5 N1 C9 N2 -175.3(11) . . . . ?
C5 N1 C8 N3 -179.9(12) . . . . ?
C5 C4 C3 C2 -6(2) . . . . ?
C5 C6 C7 C2 3(2) . . . . ?
C8 N1 C9 N2 -6.8(13) . . . . ?
C8 N1 C5 C4 -121.9(14) . . . . ?
C8 N1 C5 C6 50.2(19) . . . . ?
N9 N8 C27 N7 1.2(14) . . . . ?
C26 N7 C27 N8 0.4(12) . . . . ?
C26 N7 C23 C22 -151.6(12) . . . . ?
C26 N7 C23 C24 35.8(16) . . . 2_554 ?
C25 C20 C21 C22 7.8(16) . . . 2_455 ?
N3 N2 C9 N1 0.7(13) . . . . ?
C1 C2 C3 C4 179.5(11) 2_454 . . . ?
C1 C2 C7 C6 -178.7(12) 2_454 . . . ?
C24 C23 C22 C21 -3.1(17) 2_554 . . 2_554 ?
C7 C2 C3 C4 5.4(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.799 0.254 -0.012 469 59 ' '
2 0.299 0.377 0.488 469 59 ' '

