# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_sha-sha
_database_code_depnum_ccdc_archive 'CCDC 1062110'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_audit_creation_date             2015-04-28
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H11 N5 O2 Zn'
_chemical_formula_sum            'C17 H11 N5 O2 Zn'
_chemical_formula_weight         382.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   17.4695(3)
_cell_length_b                   8.64315(13)
_cell_length_c                   19.7657(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2984.44(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.2650
_cell_measurement_theta_min      4.4790
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6671
_diffrn_reflns_theta_full        67.04
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         4.47
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9785
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega   31.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
  5 omega   56.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000   90.0000 83

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  9 omega   55.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 10 omega  115.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   30.0000 63

#__ type_ start__ end____ width___ exp.time_
 11 omega   66.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
 13 omega   35.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  120.0000 28
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0588941000
_diffrn_orient_matrix_UB_12      0.0062944000
_diffrn_orient_matrix_UB_13      0.0579778000
_diffrn_orient_matrix_UB_21      0.0317608000
_diffrn_orient_matrix_UB_22      0.1585979000
_diffrn_orient_matrix_UB_23      0.0218676000
_diffrn_orient_matrix_UB_31      -0.0574548000
_diffrn_orient_matrix_UB_32      0.0810963000
_diffrn_orient_matrix_UB_33      -0.0472661000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2456
_reflns_number_total             2656
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0344P)²+1.2654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0653
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.361196(12) 0.78191(3) 0.371650(10) 0.02341(9) Uani 1 1 d . . .
O2 O 0.43288(7) 0.84170(15) 0.28924(7) 0.0369(3) Uani 1 1 d . . .
O4 O 0.49082(8) 0.70148(17) 0.36673(6) 0.0397(3) Uani 1 1 d . . .
N4 N 0.34325(9) 0.7422(2) 0.48095(8) 0.0352(3) Uani 1 1 d . . .
N6 N 0.39905(8) 0.99382(17) 0.42180(7) 0.0312(3) Uani 1 1 d . . .
N9 N 0.32954(7) 0.55706(16) 0.34382(7) 0.0261(3) Uani 1 1 d . . .
N10 N 0.26068(7) 0.88184(15) 0.33519(7) 0.0260(3) Uani 1 1 d . . .
N11 N 0.26086(8) 0.51195(16) 0.36570(7) 0.0270(3) Uani 1 1 d . . .
C1 C 0.49261(10) 0.7816(2) 0.31421(9) 0.0310(4) Uani 1 1 d . . .
C2 C 0.20397(9) 0.84034(19) 0.29092(8) 0.0243(3) Uani 1 1 d . . .
C4 C 0.39171(10) 1.0002(2) 0.48951(9) 0.0345(4) Uani 1 1 d . . .
C5 C 0.14588(9) 0.95100(19) 0.29714(8) 0.0243(3) Uani 1 1 d . . .
C6 C 0.62828(10) 0.7024(2) 0.28822(9) 0.0304(4) Uani 1 1 d . . .
H6 H 0.6219 0.6214 0.3187 0.036 Uiso 1 1 calc R . .
C7 C 0.33988(16) 0.7010(3) 0.61996(11) 0.0579(7) Uani 1 1 d . . .
H7 H 0.3397 0.6868 0.6666 0.069 Uiso 1 1 calc R . .
C8 C 0.44417(13) 1.2547(3) 0.42196(12) 0.0486(5) Uani 1 1 d . . .
H8 H 0.4621 1.3396 0.3978 0.058 Uiso 1 1 calc R . .
C9 C 0.42437(11) 1.1190(2) 0.38926(10) 0.0396(4) Uani 1 1 d . . .
H9 H 0.4289 1.1148 0.3424 0.048 Uiso 1 1 calc R . .
C10 C 0.07586(9) 0.93468(19) 0.26299(8) 0.0269(3) Uani 1 1 d . . .
H10 H 0.0366 1.0061 0.2685 0.032 Uiso 1 1 calc R . .
C11 C 0.36492(10) 0.8570(2) 0.52241(9) 0.0354(4) Uani 1 1 d . . .
C12 C 0.56772(9) 0.80881(19) 0.27897(8) 0.0266(3) Uani 1 1 d . . .
C13 C 0.40934(13) 1.1331(3) 0.52508(11) 0.0505(5) Uani 1 1 d . . .
H13 H 0.4028 1.1364 0.5718 0.061 Uiso 1 1 calc R . .
C14 C 0.31903(13) 0.6095(3) 0.50866(11) 0.0501(5) Uani 1 1 d . . .
H14 H 0.3033 0.5302 0.4800 0.060 Uiso 1 1 calc R . .
C15 C 0.43664(14) 1.2607(3) 0.49103(13) 0.0551(6) Uani 1 1 d . . .
H15 H 0.4498 1.3499 0.5146 0.066 Uiso 1 1 calc R . .
C16 C 0.31621(14) 0.5847(3) 0.57767(11) 0.0584(6) Uani 1 1 d . . .
H16 H 0.2987 0.4912 0.5950 0.070 Uiso 1 1 calc R . .
C17 C 0.69599(10) 0.71468(19) 0.25377(9) 0.0291(4) Uani 1 1 d . . .
H17 H 0.7351 0.6429 0.2597 0.035 Uiso 1 1 calc R . .
C18 C 0.36373(13) 0.8381(3) 0.59266(11) 0.0508(6) Uani 1 1 d . . .
H18 H 0.3791 0.9186 0.6208 0.061 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 O2 2.1185(13) . ?
Zn1 O4 2.3708(15) . ?
Zn1 N4 2.2099(16) . ?
Zn1 N6 2.1851(15) . ?
Zn1 N9 2.0941(14) . ?
Zn1 N10 2.0855(13) . ?
Zn1 C1 2.5611(17) . ?
O2 C1 1.266(2) . ?
O4 C1 1.248(2) . ?
N4 C11 1.341(3) . ?
N4 C14 1.339(3) . ?
N6 C4 1.345(2) . ?
N6 C9 1.334(2) . ?
N9 N11 1.3337(19) . ?
N9 C5 1.370(2) 7_655 ?
N10 N11 1.3303(19) 7_665 ?
N10 C2 1.370(2) . ?
N11 N10 1.3304(19) 7_655 ?
C1 C12 1.504(2) . ?
C2 C5 1.400(2) . ?
C2 C17 1.407(2) 6_556 ?
C4 C11 1.474(3) . ?
C4 C13 1.381(3) . ?
C5 N9 1.370(2) 7_665 ?
C5 C10 1.404(2) . ?
C6 C12 1.414(2) . ?
C6 C17 1.369(2) . ?
C7 C16 1.371(4) . ?
C7 C18 1.367(4) . ?
C8 C9 1.383(3) . ?
C8 C15 1.373(3) . ?
C10 C12 1.375(2) 6_556 ?
C11 C18 1.398(3) . ?
C12 C10 1.375(2) 6_656 ?
C13 C15 1.377(3) . ?
C14 C16 1.382(3) . ?
C17 C2 1.407(2) 6_656 ?

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 O4 58.36(5) . . ?
O2 Zn1 N4 150.85(5) . . ?
O2 Zn1 N6 88.02(5) . . ?
O2 Zn1 C1 29.49(5) . . ?
O4 Zn1 C1 29.00(5) . . ?
N4 Zn1 O4 97.48(5) . . ?
N4 Zn1 C1 124.08(6) . . ?
N6 Zn1 O4 88.59(5) . . ?
N6 Zn1 N4 74.31(6) . . ?
N6 Zn1 C1 86.02(5) . . ?
N9 Zn1 O2 100.40(5) . . ?
N9 Zn1 O4 88.24(5) . . ?
N9 Zn1 N4 94.32(6) . . ?
N9 Zn1 N6 167.68(6) . . ?
N9 Zn1 C1 96.86(5) . . ?
N10 Zn1 O2 97.53(5) . . ?
N10 Zn1 O4 155.72(5) . . ?
N10 Zn1 N4 106.42(6) . . ?
N10 Zn1 N6 93.70(5) . . ?
N10 Zn1 N9 94.08(5) . . ?
N10 Zn1 C1 127.01(6) . . ?
C1 O2 Zn1 95.02(11) . . ?
C1 O4 Zn1 83.99(11) . . ?
C11 N4 Zn1 116.25(13) . . ?
C14 N4 Zn1 125.27(14) . . ?
C14 N4 C11 118.22(17) . . ?
C4 N6 Zn1 117.19(13) . . ?
C9 N6 Zn1 124.15(12) . . ?
C9 N6 C4 118.53(16) . . ?
N11 N9 Zn1 115.07(10) . . ?
N11 N9 C5 107.75(13) . 7_655 ?
C5 N9 Zn1 135.67(11) 7_655 . ?
N11 N10 Zn1 115.56(10) 7_665 . ?
N11 N10 C2 107.85(13) 7_665 . ?
C2 N10 Zn1 136.17(11) . . ?
N10 N11 N9 110.76(13) 7_655 . ?
O2 C1 Zn1 55.49(9) . . ?
O2 C1 C12 118.34(15) . . ?
O4 C1 Zn1 67.01(10) . . ?
O4 C1 O2 122.09(17) . . ?
O4 C1 C12 119.57(17) . . ?
C12 C1 Zn1 170.82(12) . . ?
N10 C2 C5 106.82(14) . . ?
N10 C2 C17 132.45(15) . 6_556 ?
C5 C2 C17 120.72(15) . 6_556 ?
N6 C4 C11 115.74(16) . . ?
N6 C4 C13 121.29(19) . . ?
C13 C4 C11 122.97(18) . . ?
N9 C5 C2 106.81(14) 7_665 . ?
N9 C5 C10 131.61(15) 7_665 . ?
C2 C5 C10 121.37(15) . . ?
C17 C6 C12 122.12(16) . . ?
C18 C7 C16 119.1(2) . . ?
C15 C8 C9 118.2(2) . . ?
N6 C9 C8 123.05(19) . . ?
C12 C10 C5 117.34(15) 6_556 . ?
N4 C11 C4 116.18(16) . . ?
N4 C11 C18 121.1(2) . . ?
C18 C11 C4 122.74(19) . . ?
C6 C12 C1 119.43(15) . . ?
C10 C12 C1 119.53(15) 6_656 . ?
C10 C12 C6 121.02(15) 6_656 . ?
C15 C13 C4 119.6(2) . . ?
N4 C14 C16 123.2(2) . . ?
C8 C15 C13 119.3(2) . . ?
C7 C16 C14 118.5(2) . . ?
C6 C17 C2 117.25(15) . 6_656 ?
C7 C18 C11 119.9(2) . . ?

_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_test
_database_code_depnum_ccdc_archive 'CCDC 1062111'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_audit_creation_date             2014-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H16 N8 O5 Zn2, C4 H9 N O'
_chemical_formula_sum            'C28 H25 N9 O6 Zn2'
_chemical_formula_weight         714.31
_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      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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   18.580(4)
_cell_length_b                   9.962(2)
_cell_length_c                   32.732(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6058(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.8274
_exptl_absorpt_correction_T_min  0.5974
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            34015
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.19
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6135
_reflns_number_total             6995
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.355
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6995
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0359P)²+5.8762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0881
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C28 \\sim O5 \\sim C27 \\sim N9 \\sim C25 \\sim C26: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.08
3.a Rotating group:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C15(H15), C16(H16), C20(H20), C21(H21), C24(H24)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
;
_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
Zn2 Zn 0.080698(18) 0.27461(3) 0.058596(8) 0.03680(9) Uani 1 d . . .
Zn1 Zn 0.064300(11) 0.02828(2) 0.218912(7) 0.01950(7) Uani 1 d . . .
O1 O 0.15914(8) 0.00156(17) 0.24001(6) 0.0373(4) Uani 1 d . . .
O1W O -0.00977(12) 0.3939(2) 0.06896(7) 0.0523(5) Uani 1 d . . .
H1WA H -0.0489 0.3453 0.0696 0.078 Uiso 1 d . . GR
H1WB H -0.0147 0.4531 0.0494 0.078 Uiso 1 d . . GR
O2 O 0.17325(10) -0.1760(2) 0.20044(7) 0.0497(5) Uani 1 d . . .
O3 O -0.06182(13) -0.38805(19) 0.02699(6) 0.0573(6) Uani 1 d . . .
O4 O -0.04453(13) -0.20054(19) -0.00712(6) 0.0517(5) Uani 1 d . . .
N1 N 0.14542(13) 0.4030(2) 0.09246(7) 0.0427(5) Uani 1 d . . .
N2 N 0.19015(14) 0.2225(2) 0.03979(7) 0.0472(6) Uani 1 d . . .
N3 N 0.05760(12) 0.12564(19) 0.09857(6) 0.0338(4) Uani 1 d . . .
N4 N 0.07054(11) 0.14159(19) 0.13808(6) 0.0318(4) Uani 1 d . . .
N5 N 0.05257(11) 0.03129(18) 0.15851(6) 0.0286(4) Uani 1 d . . .
N6 N 0.44534(9) -0.27662(18) 0.23467(6) 0.0253(4) Uani 1 d . . .
N7 N 0.50436(10) -0.21716(17) 0.24718(6) 0.0271(4) Uani 1 d . . .
N8 N 0.49020(9) -0.09167(17) 0.25846(6) 0.0261(4) Uani 1 d . . .
C1 C 0.2086(2) 0.1289(4) 0.01243(10) 0.0652(9) Uani 1 d . . .
H1 H 0.1725 0.0807 -0.0007 0.078 Uiso 1 calc . . R
C2 C 0.2793(3) 0.1015(5) 0.00306(13) 0.0822(12) Uani 1 d . . .
H2 H 0.2907 0.0357 -0.0160 0.099 Uiso 1 calc . . R
C3 C 0.3318(3) 0.1718(5) 0.02205(15) 0.0901(13) Uani 1 d . . .
H3 H 0.3800 0.1554 0.0160 0.108 Uiso 1 calc . . R
C4 C 0.3136(2) 0.2667(4) 0.05004(14) 0.0751(11) Uani 1 d . . .
H4 H 0.3493 0.3153 0.0634 0.090 Uiso 1 calc . . R
C5 C 0.24212(18) 0.2910(3) 0.05865(9) 0.0496(7) Uani 1 d . . .
C6 C 0.21660(17) 0.3913(3) 0.08866(9) 0.0460(7) Uani 1 d . . .
C7 C 0.2630(2) 0.4684(4) 0.11187(11) 0.0641(9) Uani 1 d . . .
H7 H 0.3126 0.4582 0.1093 0.077 Uiso 1 calc . . R
C8 C 0.2353(2) 0.5592(4) 0.13847(11) 0.0732(11) Uani 1 d . . .
H8 H 0.2660 0.6136 0.1536 0.088 Uiso 1 calc . . R
C9 C 0.1634(2) 0.5708(3) 0.14301(10) 0.0677(10) Uani 1 d . . .
H9 H 0.1439 0.6314 0.1616 0.081 Uiso 1 calc . . R
C10 C 0.1194(2) 0.4901(3) 0.11933(10) 0.0560(8) Uani 1 d . . .
H10 H 0.0698 0.4973 0.1224 0.067 Uiso 1 calc . . R
C11 C 0.02949(13) -0.0001(2) 0.09312(7) 0.0298(5) Uani 1 d . . .
C12 C 0.00680(14) -0.0668(2) 0.05807(7) 0.0354(5) Uani 1 d . . .
H12 H 0.0085 -0.0257 0.0326 0.043 Uiso 1 calc . . R
C13 C -0.01813(14) -0.1953(2) 0.06252(7) 0.0350(5) Uani 1 d . . .
C14 C -0.04309(15) -0.2698(2) 0.02500(8) 0.0387(6) Uani 1 d . . .
C15 C -0.02043(16) -0.2564(2) 0.10121(8) 0.0411(6) Uani 1 d . . .
H15 H -0.0374 -0.3439 0.1033 0.049 Uiso 1 calc . . R
C16 C 0.00147(16) -0.1917(2) 0.13587(8) 0.0397(6) Uani 1 d . . .
H16 H -0.0004 -0.2330 0.1613 0.048 Uiso 1 calc . . R
C17 C 0.02683(13) -0.0602(2) 0.13121(7) 0.0290(5) Uani 1 d . . .
C18 C 0.19630(11) -0.0913(2) 0.22382(8) 0.0297(5) Uani 1 d . . .
C19 C 0.27520(11) -0.0880(2) 0.23485(7) 0.0288(5) Uani 1 d . . .
C20 C 0.30405(12) 0.0299(2) 0.25218(9) 0.0381(6) Uani 1 d . . .
H20 H 0.2734 0.1011 0.2580 0.046 Uiso 1 calc . . R
C21 C 0.37572(12) 0.0425(2) 0.26062(9) 0.0385(6) Uani 1 d . . .
H21 H 0.3950 0.1217 0.2710 0.046 Uiso 1 calc . . R
C22 C 0.41850(11) -0.0697(2) 0.25292(7) 0.0272(4) Uani 1 d . . .
C23 C 0.38985(11) -0.1874(2) 0.23717(7) 0.0242(4) Uani 1 d . . .
C24 C 0.31716(11) -0.1961(2) 0.22659(7) 0.0276(5) Uani 1 d . . .
H24 H 0.2983 -0.2727 0.2144 0.033 Uiso 1 calc . . R
O5 O 0.6343(2) 0.7821(6) 0.08973(15) 0.169(2) Uani 1 d . . .
N9 N 0.7316(3) 0.7585(7) 0.12683(18) 0.153(2) Uani 1 d . . .
C25 C 0.7748(6) 0.7692(14) 0.1626(3) 0.275(7) Uani 1 d . . .
H25A H 0.8048 0.8474 0.1606 0.412 Uiso 1 calc . . GR
H25B H 0.8045 0.6907 0.1651 0.412 Uiso 1 calc . . GR
H25C H 0.7443 0.7767 0.1861 0.412 Uiso 1 calc . . GR
C26 C 0.7707(6) 0.6971(14) 0.0910(3) 0.297(8) Uani 1 d . . .
H26A H 0.7997 0.7643 0.0780 0.446 Uiso 1 calc . . GR
H26B H 0.7363 0.6625 0.0719 0.446 Uiso 1 calc . . GR
H26C H 0.8009 0.6255 0.1005 0.446 Uiso 1 calc . . GR
C27 C 0.6656(4) 0.7899(9) 0.1217(2) 0.146(2) Uani 1 d . . .
C28 C 0.6228(6) 0.8427(12) 0.1582(3) 0.239(5) Uani 1 d . . .
H28A H 0.5877 0.9065 0.1489 0.359 Uiso 1 calc . . GR
H28B H 0.6550 0.8854 0.1771 0.359 Uiso 1 calc . . GR
H28C H 0.5989 0.7693 0.1715 0.359 Uiso 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
Zn2 O1W 2.086(2) . ?
Zn2 O4 1.9582(18) 5 ?
Zn2 N1 2.076(2) . ?
Zn2 N2 2.187(3) . ?
Zn2 N3 2.024(2) . ?
Zn1 O1 1.9112(16) . ?
Zn1 N5 1.9891(19) . ?
Zn1 N6 2.0188(18) 7_665 ?
Zn1 N8 1.9678(17) 6_556 ?
O1 C18 1.270(3) . ?
O1W H1WA 0.8730 . ?
O1W H1WB 0.8747 . ?
O2 C18 1.217(3) . ?
O3 C14 1.230(3) . ?
O4 Zn2 1.9582(18) 5 ?
O4 C14 1.258(3) . ?
N1 C6 1.334(4) . ?
N1 C10 1.327(4) . ?
N2 C1 1.338(4) . ?
N2 C5 1.334(4) . ?
N3 N4 1.325(3) . ?
N3 C11 1.369(3) . ?
N4 N5 1.329(3) . ?
N5 C17 1.363(3) . ?
N6 Zn1 2.0188(18) 7_655 ?
N6 N7 1.312(2) . ?
N6 C23 1.364(3) . ?
N7 N8 1.330(2) . ?
N8 Zn1 1.9678(17) 6_656 ?
N8 C22 1.362(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.375(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.353(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 C6 1.479(4) . ?
C6 C7 1.383(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.357(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.349(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(3) . ?
C11 C17 1.384(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(3) . ?
C13 C14 1.508(3) . ?
C13 C15 1.406(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.401(3) . ?
C18 C19 1.510(3) . ?
C19 C20 1.410(3) . ?
C19 C24 1.357(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.397(3) . ?
C24 H24 0.9300 . ?
O5 C27 1.200(8) . ?
N9 C25 1.423(9) . ?
N9 C26 1.508(10) . ?
N9 C27 1.277(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.528(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
O1W Zn2 N2 158.44(9) . . ?
O4 Zn2 O1W 94.48(9) 5 . ?
O4 Zn2 N1 152.90(9) 5 . ?
O4 Zn2 N2 89.28(10) 5 . ?
O4 Zn2 N3 101.95(8) 5 . ?
N1 Zn2 O1W 91.66(9) . . ?
N1 Zn2 N2 76.00(10) . . ?
N3 Zn2 O1W 98.15(9) . . ?
N3 Zn2 N1 103.26(8) . . ?
N3 Zn2 N2 101.82(9) . . ?
O1 Zn1 N5 117.53(8) . . ?
O1 Zn1 N6 97.10(7) . 7_665 ?
O1 Zn1 N8 115.12(8) . 6_556 ?
N5 Zn1 N6 103.28(8) . 7_665 ?
N8 Zn1 N5 107.86(8) 6_556 . ?
N8 Zn1 N6 115.24(7) 6_556 7_665 ?
C18 O1 Zn1 116.86(15) . . ?
Zn2 O1W H1WA 111.0 . . ?
Zn2 O1W H1WB 110.5 . . ?
H1WA O1W H1WB 107.8 . . ?
C14 O4 Zn2 121.31(16) . 5 ?
C6 N1 Zn2 118.08(19) . . ?
C10 N1 Zn2 123.1(2) . . ?
C10 N1 C6 118.7(3) . . ?
C1 N2 Zn2 126.4(2) . . ?
C5 N2 Zn2 114.9(2) . . ?
C5 N2 C1 118.7(3) . . ?
N4 N3 Zn2 120.29(15) . . ?
N4 N3 C11 107.83(19) . . ?
C11 N3 Zn2 131.88(16) . . ?
N3 N4 N5 110.27(18) . . ?
N4 N5 Zn1 119.02(14) . . ?
N4 N5 C17 108.12(18) . . ?
C17 N5 Zn1 132.84(15) . . ?
N7 N6 Zn1 126.06(14) . 7_655 ?
N7 N6 C23 108.59(17) . . ?
C23 N6 Zn1 125.16(14) . 7_655 ?
N6 N7 N8 110.22(16) . . ?
N7 N8 Zn1 122.48(13) . 6_656 ?
N7 N8 C22 107.91(17) . . ?
C22 N8 Zn1 129.55(15) . 6_656 ?
N2 C1 H1 118.9 . . ?
N2 C1 C2 122.2(4) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
N2 C5 C4 120.8(3) . . ?
N2 C5 C6 114.9(3) . . ?
C4 C5 C6 124.3(3) . . ?
N1 C6 C5 116.0(2) . . ?
N1 C6 C7 121.3(3) . . ?
C7 C6 C5 122.7(3) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.3(4) . . ?
C10 C9 H9 120.9 . . ?
N1 C10 C9 122.4(4) . . ?
N1 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 C12 131.3(2) . . ?
N3 C11 C17 106.98(19) . . ?
C17 C11 C12 121.7(2) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 C11 117.5(2) . . ?
C13 C12 H12 121.3 . . ?
C12 C13 C14 118.5(2) . . ?
C12 C13 C15 120.7(2) . . ?
C15 C13 C14 120.7(2) . . ?
O3 C14 O4 124.3(2) . . ?
O3 C14 C13 121.0(2) . . ?
O4 C14 C13 114.6(2) . . ?
C13 C15 H15 118.8 . . ?
C16 C15 C13 122.3(2) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 H16 121.6 . . ?
C15 C16 C17 116.8(2) . . ?
C17 C16 H16 121.6 . . ?
N5 C17 C11 106.80(19) . . ?
N5 C17 C16 132.2(2) . . ?
C11 C17 C16 121.0(2) . . ?
O1 C18 C19 114.3(2) . . ?
O2 C18 O1 125.2(2) . . ?
O2 C18 C19 120.5(2) . . ?
C20 C19 C18 118.90(19) . . ?
C24 C19 C18 119.5(2) . . ?
C24 C19 C20 121.5(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(2) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 121.8 . . ?
C20 C21 C22 116.4(2) . . ?
C22 C21 H21 121.8 . . ?
N8 C22 C21 131.5(2) . . ?
N8 C22 C23 106.81(18) . . ?
C23 C22 C21 121.7(2) . . ?
N6 C23 C22 106.44(18) . . ?
N6 C23 C24 132.5(2) . . ?
C22 C23 C24 121.06(19) . . ?
C19 C24 C23 117.2(2) . . ?
C19 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C25 N9 C26 113.4(8) . . ?
C27 N9 C25 129.2(8) . . ?
C27 N9 C26 117.4(7) . . ?
N9 C25 H25A 109.5 . . ?
N9 C25 H25B 109.5 . . ?
N9 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N9 C26 H26A 109.5 . . ?
N9 C26 H26B 109.5 . . ?
N9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 N9 124.4(8) . . ?
O5 C27 C28 116.9(8) . . ?
N9 C27 C28 118.7(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
Zn2 O4 C14 O3 2.0(4) 5 . . . ?
Zn2 O4 C14 C13 -176.31(18) 5 . . . ?
Zn2 N1 C6 C5 3.1(3) . . . . ?
Zn2 N1 C6 C7 -176.5(2) . . . . ?
Zn2 N1 C10 C9 177.0(3) . . . . ?
Zn2 N2 C1 C2 -178.8(3) . . . . ?
Zn2 N2 C5 C4 179.1(3) . . . . ?
Zn2 N2 C5 C6 -0.6(3) . . . . ?
Zn2 N3 N4 N5 -178.96(15) . . . . ?
Zn2 N3 C11 C12 -0.7(4) . . . . ?
Zn2 N3 C11 C17 178.65(18) . . . . ?
Zn1 O1 C18 O2 -11.1(3) . . . . ?
Zn1 O1 C18 C19 167.05(15) . . . . ?
Zn1 N5 C17 C11 177.97(17) . . . . ?
Zn1 N5 C17 C16 -2.5(4) . . . . ?
Zn1 N6 N7 N8 -174.39(14) 7_655 . . . ?
Zn1 N6 C23 C22 173.95(16) 7_655 . . . ?
Zn1 N6 C23 C24 -7.4(4) 7_655 . . . ?
Zn1 N8 C22 C21 1.2(4) 6_656 . . . ?
Zn1 N8 C22 C23 -178.13(16) 6_656 . . . ?
O1 Zn1 N5 N4 -78.18(18) . . . . ?
O1 Zn1 N5 C17 103.6(2) . . . . ?
O1 C18 C19 C20 -15.9(3) . . . . ?
O1 C18 C19 C24 166.4(2) . . . . ?
O1W Zn2 N1 C6 -164.7(2) . . . . ?
O1W Zn2 N1 C10 19.5(2) . . . . ?
O1W Zn2 N2 C1 -123.1(3) . . . . ?
O1W Zn2 N2 C5 58.2(3) . . . . ?
O1W Zn2 N3 N4 -79.7(2) . . . . ?
O1W Zn2 N3 C11 101.0(2) . . . . ?
O2 C18 C19 C20 162.4(3) . . . . ?
O2 C18 C19 C24 -15.3(4) . . . . ?
O4 Zn2 N1 C6 -61.5(3) 5 . . . ?
O4 Zn2 N1 C10 122.6(3) 5 . . . ?
O4 Zn2 N2 C1 -22.7(3) 5 . . . ?
O4 Zn2 N2 C5 158.6(2) 5 . . . ?
O4 Zn2 N3 N4 -176.10(19) 5 . . . ?
O4 Zn2 N3 C11 4.6(3) 5 . . . ?
N1 Zn2 N2 C1 -179.7(3) . . . . ?
N1 Zn2 N2 C5 1.61(19) . . . . ?
N1 Zn2 N3 N4 13.9(2) . . . . ?
N1 Zn2 N3 C11 -165.4(2) . . . . ?
N1 C6 C7 C8 -1.1(5) . . . . ?
N2 Zn2 N1 C6 -2.5(2) . . . . ?
N2 Zn2 N1 C10 -178.4(3) . . . . ?
N2 Zn2 N3 N4 92.12(19) . . . . ?
N2 Zn2 N3 C11 -87.2(2) . . . . ?
N2 C1 C2 C3 -0.2(6) . . . . ?
N2 C5 C6 N1 -1.5(4) . . . . ?
N2 C5 C6 C7 178.0(3) . . . . ?
N3 Zn2 N1 C6 96.6(2) . . . . ?
N3 Zn2 N1 C10 -79.3(2) . . . . ?
N3 Zn2 N2 C1 79.4(3) . . . . ?
N3 Zn2 N2 C5 -99.3(2) . . . . ?
N3 N4 N5 Zn1 -178.68(16) . . . . ?
N3 N4 N5 C17 -0.1(3) . . . . ?
N3 C11 C12 C13 178.9(3) . . . . ?
N3 C11 C17 N5 0.7(3) . . . . ?
N3 C11 C17 C16 -178.9(2) . . . . ?
N4 N3 C11 C12 180.0(3) . . . . ?
N4 N3 C11 C17 -0.7(3) . . . . ?
N4 N5 C17 C11 -0.4(3) . . . . ?
N4 N5 C17 C16 179.2(3) . . . . ?
N5 Zn1 O1 C18 -45.7(2) . . . . ?
N6 Zn1 O1 C18 -154.69(18) 7_665 . . . ?
N6 Zn1 N5 N4 27.26(18) 7_665 . . . ?
N6 Zn1 N5 C17 -151.0(2) 7_665 . . . ?
N6 N7 N8 Zn1 177.57(15) . . . 6_656 ?
N6 N7 N8 C22 0.0(3) . . . . ?
N6 C23 C24 C19 177.3(2) . . . . ?
N7 N6 C23 C22 -1.3(3) . . . . ?
N7 N6 C23 C24 177.4(2) . . . . ?
N7 N8 C22 C21 178.5(3) . . . . ?
N7 N8 C22 C23 -0.8(3) . . . . ?
N8 Zn1 O1 C18 83.11(19) 6_556 . . . ?
N8 Zn1 N5 N4 149.69(16) 6_556 . . . ?
N8 Zn1 N5 C17 -28.5(2) 6_556 . . . ?
N8 C22 C23 N6 1.3(3) . . . . ?
N8 C22 C23 C24 -177.6(2) . . . . ?
C1 N2 C5 C4 0.3(5) . . . . ?
C1 N2 C5 C6 -179.4(3) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C4 C5 N2 0.0(6) . . . . ?
C3 C4 C5 C6 179.6(4) . . . . ?
C4 C5 C6 N1 178.8(3) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C5 N2 C1 C2 -0.2(5) . . . . ?
C5 C6 C7 C8 179.3(3) . . . . ?
C6 N1 C10 C9 1.1(5) . . . . ?
C6 C7 C8 C9 2.0(5) . . . . ?
C7 C8 C9 C10 -1.3(6) . . . . ?
C8 C9 C10 N1 -0.3(5) . . . . ?
C10 N1 C6 C5 179.1(3) . . . . ?
C10 N1 C6 C7 -0.4(4) . . . . ?
C11 N3 N4 N5 0.5(3) . . . . ?
C11 C12 C13 C14 180.0(2) . . . . ?
C11 C12 C13 C15 0.0(4) . . . . ?
C12 C11 C17 N5 -179.9(2) . . . . ?
C12 C11 C17 C16 0.5(4) . . . . ?
C12 C13 C14 O3 175.5(3) . . . . ?
C12 C13 C14 O4 -6.1(4) . . . . ?
C12 C13 C15 C16 0.3(5) . . . . ?
C13 C15 C16 C17 -0.2(4) . . . . ?
C14 C13 C15 C16 -179.7(3) . . . . ?
C15 C13 C14 O3 -4.5(4) . . . . ?
C15 C13 C14 O4 173.9(3) . . . . ?
C15 C16 C17 N5 -179.7(3) . . . . ?
C15 C16 C17 C11 -0.2(4) . . . . ?
C17 C11 C12 C13 -0.3(4) . . . . ?
C18 C19 C20 C21 -176.1(3) . . . . ?
C18 C19 C24 C23 179.6(2) . . . . ?
C19 C20 C21 C22 -2.8(4) . . . . ?
C20 C19 C24 C23 2.0(4) . . . . ?
C20 C21 C22 N8 -178.7(3) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 N6 -178.2(2) . . . . ?
C21 C22 C23 C24 3.0(4) . . . . ?
C22 C23 C24 C19 -4.2(4) . . . . ?
C23 N6 N7 N8 0.8(3) . . . . ?
C24 C19 C20 C21 1.6(4) . . . . ?
C25 N9 C27 O5 176.9(10) . . . . ?
C25 N9 C27 C28 -2.3(15) . . . . ?
C26 N9 C27 O5 -5.2(14) . . . . ?
C26 N9 C27 C28 175.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
