# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1431152'
_audit_update_record             
;
2016-01-29 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;
_audit_creation_date             2016-01-28
_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         'C42 H22 N6 O10 Zn2'
_chemical_formula_sum            'C42 H22 N6 O10 Zn2'
_chemical_formula_weight         901.40
_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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 'x+1/2, -y, -z+1/2'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 '-x-1/2, y, z-1/2'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   16.7284(3)
_cell_length_b                   20.8912(5)
_cell_length_c                   28.9741(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10125.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7109
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      69.3560
_cell_measurement_theta_min      4.0330
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22385
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Cu
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6438
_reflns_number_total             8930
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8930
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.076
_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)+(0.1432P)²+11.9761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2486
_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
2. Restrained distances
 C40-O6
 1.25 with sigma of 0.01
 C40-O5
 1.25 with sigma of 0.01
 C40-O6
 1.25 with sigma of 0.01
 C40-O5
 1.25 with sigma of 0.01
 C1-O2
 1.25 with sigma of 0.01
3. Rigid bond restraints
 Zn1, O5
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C38(H38), C6(H6), C26(H26), C32(H32), C29(H29), C41(H41), C24(H24),
 C27(H27), C3(H3), C17(H17), C14(H14), C34(H34), C42(H42), C8(H8), C5(H5),
 C35(H35), C33(H33), C20(H20), C11(H11), C13(H13), C12(H12)
;
_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
Zn2 Zn 0.64422(3) 0.59717(3) 0.59374(2) 0.0540(2) Uani 1 d . . . .
Zn1 Zn 0.14616(3) 0.44098(3) 0.59687(2) 0.0581(2) Uani 1 d . . . U
O3 O -0.24532(18) 0.56935(17) 0.58084(13) 0.0595(9) Uani 1 d . . . .
O8 O 0.6331(3) 0.4715(2) 0.82574(15) 0.0892(14) Uani 1 d . . . .
O1 O 0.54990(19) 0.5459(2) 0.58060(14) 0.0683(10) Uani 1 d . . . .
N3 N 0.0195(2) 0.4610(2) 0.59690(15) 0.0570(10) Uani 1 d . . . .
O4 O -0.2780(2) 0.4674(2) 0.59578(19) 0.0869(15) Uani 1 d . . . .
O2 O 0.5052(2) 0.5789(3) 0.51287(15) 0.0933(15) Uani 1 d . . D .
O7 O 0.6529(2) 0.57391(19) 0.83662(13) 0.0639(9) Uani 1 d . . . .
C21 C -0.0371(3) 0.4288(3) 0.6212(2) 0.0685(15) Uani 1 d . . . .
H21 H -0.0212 0.3950 0.6400 0.082 Uiso 1 calc . . R .
N5 N 0.6456(2) 0.68180(19) 0.63167(14) 0.0486(9) Uani 1 d . . . .
N4 N 0.6463(2) 0.6728(2) 0.54211(14) 0.0543(10) Uani 1 d . . . .
C16 C -0.0051(3) 0.5107(2) 0.57096(18) 0.0532(11) Uani 1 d . . . .
C4 C 0.2754(3) 0.5198(3) 0.55483(17) 0.0548(12) Uani 1 d . . . .
C23 C 0.6369(3) 0.5402(3) 0.7600(2) 0.0641(13) Uani 1 d . . . .
O10 O 0.6533(3) 0.9105(2) 0.68735(17) 0.0915(14) Uani 1 d . . . .
C36 C 0.6491(2) 0.7382(2) 0.60936(18) 0.0511(11) Uani 1 d . . . .
C38 C 0.6511(3) 0.7857(3) 0.5300(2) 0.0598(13) Uani 1 d . . . .
H38 H 0.6530 0.8267 0.5426 0.072 Uiso 1 calc . . R .
C19 C -0.2296(3) 0.5107(3) 0.5894(2) 0.0663(15) Uani 1 d . . . .
N2 N 0.1340(2) 0.52317(19) 0.55753(14) 0.0478(9) Uani 1 d . . . .
C18 C -0.1411(3) 0.4941(3) 0.5920(2) 0.0655(15) Uani 1 d . . . .
O9 O 0.0382(3) 0.6884(2) 0.44861(16) 0.0906(14) Uani 1 d . . . .
N6 N 0.6344(3) 0.5668(2) 0.66708(15) 0.0582(10) Uani 1 d . . . .
C6 C 0.3360(3) 0.4466(3) 0.60198(18) 0.0591(13) Uani 1 d . . . .
H6 H 0.3322 0.4111 0.6213 0.071 Uiso 1 calc . . R .
C26 C 0.6259(4) 0.4922(3) 0.7284(2) 0.0757(16) Uani 1 d . . . .
H26 H 0.6195 0.4500 0.7380 0.091 Uiso 1 calc . . R .
C7 C 0.1989(3) 0.5473(3) 0.53786(17) 0.0523(11) Uani 1 d . . . .
C32 C 0.6485(5) 0.8612(4) 0.7545(2) 0.097(2) Uani 1 d . . . .
H32 H 0.6467 0.8295 0.7770 0.117 Uiso 1 calc . . R .
C29 C 0.6459(3) 0.7354(2) 0.70352(18) 0.0568(12) Uani 1 d . . . .
H29 H 0.6442 0.7333 0.7356 0.068 Uiso 1 calc . . R .
C41 C 0.6490(3) 0.7169(4) 0.46594(19) 0.0742(18) Uani 1 d . . . .
H41 H 0.6488 0.7103 0.4342 0.089 Uiso 1 calc . . R .
C25 C 0.6406(3) 0.6140(3) 0.69774(18) 0.0541(11) Uani 1 d . . . .
C24 C 0.6436(3) 0.6025(2) 0.74489(18) 0.0574(12) Uani 1 d . . . .
H24 H 0.6499 0.6360 0.7657 0.069 Uiso 1 calc . . R .
C27 C 0.6245(4) 0.5074(3) 0.6819(2) 0.0709(15) Uani 1 d . . . .
H27 H 0.6165 0.4749 0.6605 0.085 Uiso 1 calc . . R .
C3 C 0.3483(3) 0.5449(3) 0.54207(19) 0.0623(14) Uani 1 d . . . .
H3 H 0.3511 0.5775 0.5203 0.075 Uiso 1 calc . . R .
C15 C 0.0610(2) 0.5445(2) 0.54641(17) 0.0518(11) Uani 1 d . . . .
C37 C 0.6490(3) 0.7335(2) 0.55885(18) 0.0528(11) Uani 1 d . . . .
C17 C -0.0846(3) 0.5296(2) 0.5677(2) 0.0570(12) Uani 1 d . . . .
H17 H -0.0996 0.5648 0.5500 0.068 Uiso 1 calc . . R .
C14 C 0.0510(3) 0.5923(2) 0.51547(17) 0.0538(11) Uani 1 d . . . .
H14 H 0.0003 0.6081 0.5089 0.065 Uiso 1 calc . . R .
C28 C 0.6449(3) 0.6800(2) 0.67791(17) 0.0503(11) Uani 1 d . . . .
C30 C 0.6494(3) 0.7946(3) 0.68155(19) 0.0566(12) Uani 1 d . . . .
C2 C 0.4177(3) 0.5209(3) 0.5621(2) 0.0650(14) Uani 1 d . . . .
C1 C 0.4973(3) 0.5520(3) 0.5502(2) 0.0681(15) Uani 1 d . . D .
C34 C 0.6500(6) 0.9565(4) 0.7210(3) 0.109(3) Uani 1 d . . . .
H34 H 0.6480 1.0003 0.7154 0.131 Uiso 1 calc . . R .
C22 C 0.6412(3) 0.5263(3) 0.8115(2) 0.0649(14) Uani 1 d . . . .
C42 C 0.6479(3) 0.6641(3) 0.49571(19) 0.0688(15) Uani 1 d . . . .
H42 H 0.6483 0.6228 0.4836 0.083 Uiso 1 calc . . R .
C8 C 0.1928(3) 0.5932(3) 0.50548(19) 0.0626(13) Uani 1 d . . . .
H8 H 0.2385 0.6087 0.4910 0.075 Uiso 1 calc . . R .
C5 C 0.4107(3) 0.4719(3) 0.59295(19) 0.0643(14) Uani 1 d . . . .
H5 H 0.4557 0.4557 0.6077 0.077 Uiso 1 calc . . R .
C31 C 0.6503(4) 0.8526(3) 0.7085(2) 0.0701(15) Uani 1 d . . . .
C35 C 0.6510(3) 0.7959(2) 0.63332(18) 0.0556(12) Uani 1 d . . . .
H35 H 0.6534 0.8347 0.6175 0.067 Uiso 1 calc . . R .
C33 C 0.6499(6) 0.9306(5) 0.7622(3) 0.123(3) Uani 1 d . . . .
H33 H 0.6506 0.9517 0.7905 0.148 Uiso 1 calc . . R .
C20 C -0.1160(3) 0.4440(3) 0.6192(3) 0.0749(17) Uani 1 d . . . .
H20 H -0.1530 0.4206 0.6362 0.090 Uiso 1 calc . . R .
C39 C 0.6505(3) 0.7781(3) 0.4831(2) 0.0673(15) Uani 1 d . . . .
C11 C 0.1665(4) 0.6944(3) 0.4311(2) 0.0801(18) Uani 1 d . . . .
H11 H 0.2213 0.6873 0.4311 0.096 Uiso 1 calc . . R .
C9 C 0.1183(3) 0.6175(3) 0.49355(18) 0.0608(12) Uani 1 d . . . .
C10 C 0.1141(3) 0.6664(3) 0.4588(2) 0.0722(15) Uani 1 d . . . .
C13 C 0.0480(5) 0.7299(4) 0.4139(3) 0.105(3) Uani 1 d . . . .
H13 H 0.0062 0.7516 0.3997 0.126 Uiso 1 calc . . R .
N1 N 0.2684(2) 0.4714(2) 0.58382(14) 0.0535(10) Uani 1 d . . . .
C12 C 0.1258(4) 0.7365(4) 0.4017(3) 0.097(2) Uani 1 d . . . .
H12 H 0.1473 0.7630 0.3790 0.117 Uiso 1 calc . . R .
C40 C 0.6482(4) 0.8375(5) 0.4535(2) 0.104(3) Uani 1 d . . D .
O5 O 0.6540(4) 0.8339(4) 0.41197(19) 0.137(3) Uani 1 d . . D U
O6 O 0.6407(3) 0.8898(4) 0.4708(3) 0.127(3) Uani 1 d . . D .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O3 1.973(3) 1_655 ?
Zn2 O1 1.945(3) . ?
Zn2 N5 2.082(4) . ?
Zn2 N4 2.176(4) . ?
Zn2 N6 2.224(4) . ?
Zn1 N3 2.159(4) . ?
Zn1 O7 1.955(4) 3_466 ?
Zn1 N2 2.071(4) . ?
Zn1 N1 2.175(4) . ?
Zn1 O5 2.256(9) 6_556 ?
Zn1 O6 2.235(6) 6_556 ?
O3 Zn2 1.973(3) 1_455 ?
O3 C19 1.277(7) . ?
O8 C22 1.225(7) . ?
O1 C1 1.251(6) . ?
N3 C21 1.358(6) . ?
N3 C16 1.346(7) . ?
O4 C19 1.228(6) . ?
O2 C1 1.227(6) . ?
O7 Zn1 1.955(4) 3_566 ?
O7 C22 1.247(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.360(8) . ?
N5 C36 1.345(6) . ?
N5 C28 1.341(6) . ?
N4 C37 1.358(7) . ?
N4 C42 1.357(7) . ?
C16 C15 1.492(6) . ?
C16 C17 1.392(6) . ?
C4 C7 1.485(6) . ?
C4 C3 1.379(6) . ?
C4 N1 1.320(7) . ?
C23 C26 1.371(8) . ?
C23 C24 1.378(8) . ?
C23 C22 1.522(8) . ?
O10 C34 1.371(9) . ?
O10 C31 1.357(7) . ?
C36 C37 1.467(7) . ?
C36 C35 1.392(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.375(7) . ?
C38 C39 1.370(9) . ?
C19 C18 1.524(7) . ?
N2 C7 1.327(6) . ?
N2 C15 1.339(6) . ?
C18 C17 1.391(7) . ?
C18 C20 1.375(9) . ?
O9 C10 1.383(7) . ?
O9 C13 1.337(8) . ?
N6 C25 1.331(7) . ?
N6 C27 1.323(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(7) . ?
C6 N1 1.351(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(8) . ?
C7 C8 1.345(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.346(9) . ?
C32 C33 1.466(12) . ?
C29 H29 0.9300 . ?
C29 C28 1.374(7) . ?
C29 C30 1.393(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.400(9) . ?
C41 C39 1.373(10) . ?
C25 C24 1.388(7) . ?
C25 C28 1.497(7) . ?
C24 H24 0.9300 . ?
C27 H27 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.392(7) . ?
C15 C14 1.352(7) . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
C14 C9 1.395(7) . ?
C30 C31 1.440(8) . ?
C30 C35 1.398(7) . ?
C2 C1 1.521(7) . ?
C2 C5 1.364(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.311(12) . ?
C42 H42 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.389(7) . ?
C5 H5 0.9300 . ?
C35 H35 0.9300 . ?
C33 H33 0.9300 . ?
C20 H20 0.9300 . ?
C39 C40 1.507(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.325(8) . ?
C11 C12 1.401(10) . ?
C9 C10 1.435(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.356(10) . ?
C12 H12 0.9300 . ?
C40 O5 1.209(6) . ?
C40 O6 1.210(6) . ?
O5 Zn1 2.256(9) 6_666 ?
O6 Zn1 2.235(6) 6_666 ?

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 Zn2 N5 109.88(14) 1_655 . ?
O3 Zn2 N4 93.93(15) 1_655 . ?
O3 Zn2 N6 99.57(16) 1_655 . ?
O1 Zn2 O3 124.10(17) . 1_655 ?
O1 Zn2 N5 125.44(16) . . ?
O1 Zn2 N4 106.16(16) . . ?
O1 Zn2 N6 88.26(17) . . ?
N5 Zn2 N4 75.30(16) . . ?
N5 Zn2 N6 74.87(16) . . ?
N4 Zn2 N6 149.93(17) . . ?
N3 Zn1 N1 150.00(18) . . ?
N3 Zn1 O5 104.5(2) . 6_556 ?
N3 Zn1 O6 93.03(17) . 6_556 ?
O7 Zn1 N3 94.96(16) 3_466 . ?
O7 Zn1 N2 132.84(16) 3_466 . ?
O7 Zn1 N1 99.44(16) 3_466 . ?
O7 Zn1 O5 87.17(19) 3_466 6_556 ?
O7 Zn1 O6 142.3(3) 3_466 6_556 ?
N2 Zn1 N3 75.11(15) . . ?
N2 Zn1 N1 75.79(15) . . ?
N2 Zn1 O5 139.97(18) . 6_556 ?
N2 Zn1 O6 84.8(3) . 6_556 ?
N1 Zn1 O5 102.4(2) . 6_556 ?
N1 Zn1 O6 91.47(17) . 6_556 ?
O6 Zn1 O5 55.2(3) 6_556 6_556 ?
C19 O3 Zn2 116.0(3) . 1_455 ?
C1 O1 Zn2 130.7(4) . . ?
C21 N3 Zn1 126.0(4) . . ?
C16 N3 Zn1 116.7(3) . . ?
C16 N3 C21 117.3(4) . . ?
C22 O7 Zn1 116.0(4) . 3_566 ?
N3 C21 H21 118.7 . . ?
N3 C21 C20 122.6(6) . . ?
C20 C21 H21 118.7 . . ?
C36 N5 Zn2 119.4(3) . . ?
C28 N5 Zn2 120.3(3) . . ?
C28 N5 C36 120.3(4) . . ?
C37 N4 Zn2 115.6(3) . . ?
C42 N4 Zn2 125.7(4) . . ?
C42 N4 C37 118.6(5) . . ?
N3 C16 C15 113.9(4) . . ?
N3 C16 C17 123.3(4) . . ?
C17 C16 C15 122.8(5) . . ?
C3 C4 C7 121.7(5) . . ?
N1 C4 C7 115.6(4) . . ?
N1 C4 C3 122.7(5) . . ?
C26 C23 C24 119.3(6) . . ?
C26 C23 C22 121.5(5) . . ?
C24 C23 C22 119.2(5) . . ?
C31 O10 C34 107.6(6) . . ?
N5 C36 C37 114.9(5) . . ?
N5 C36 C35 121.4(5) . . ?
C35 C36 C37 123.8(5) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C39 C38 C37 120.8(6) . . ?
O3 C19 C18 115.3(4) . . ?
O4 C19 O3 126.9(5) . . ?
O4 C19 C18 117.8(5) . . ?
C7 N2 Zn1 118.1(3) . . ?
C7 N2 C15 121.1(4) . . ?
C15 N2 Zn1 119.9(3) . . ?
C17 C18 C19 120.9(5) . . ?
C20 C18 C19 119.8(5) . . ?
C20 C18 C17 119.3(5) . . ?
C13 O9 C10 105.3(5) . . ?
C25 N6 Zn2 114.9(3) . . ?
C27 N6 Zn2 126.0(4) . . ?
C27 N6 C25 119.2(5) . . ?
C5 C6 H6 118.8 . . ?
N1 C6 H6 118.8 . . ?
N1 C6 C5 122.4(5) . . ?
C23 C26 H26 120.5 . . ?
C23 C26 C27 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
N2 C7 C4 114.5(4) . . ?
N2 C7 C8 120.5(4) . . ?
C8 C7 C4 124.9(4) . . ?
C31 C32 H32 126.8 . . ?
C31 C32 C33 106.5(7) . . ?
C33 C32 H32 126.8 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(5) . . ?
C30 C29 H29 119.9 . . ?
C42 C41 H41 119.6 . . ?
C39 C41 H41 119.6 . . ?
C39 C41 C42 120.8(6) . . ?
N6 C25 C24 122.2(5) . . ?
N6 C25 C28 115.5(4) . . ?
C24 C25 C28 122.3(5) . . ?
C23 C24 C25 118.2(5) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
N6 C27 C26 122.0(6) . . ?
N6 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.3(5) . . ?
C2 C3 H3 120.3 . . ?
N2 C15 C16 113.7(5) . . ?
N2 C15 C14 121.2(4) . . ?
C14 C15 C16 125.0(4) . . ?
N4 C37 C36 114.8(4) . . ?
N4 C37 C38 121.7(5) . . ?
C38 C37 C36 123.6(5) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 C16 117.6(5) . . ?
C18 C17 H17 121.2 . . ?
C15 C14 H14 120.6 . . ?
C15 C14 C9 118.8(5) . . ?
C9 C14 H14 120.6 . . ?
N5 C28 C29 121.1(5) . . ?
N5 C28 C25 114.2(4) . . ?
C29 C28 C25 124.7(4) . . ?
C29 C30 C31 120.0(5) . . ?
C29 C30 C35 118.3(5) . . ?
C35 C30 C31 121.7(5) . . ?
C3 C2 C1 118.8(5) . . ?
C5 C2 C3 118.1(5) . . ?
C5 C2 C1 123.0(5) . . ?
O1 C1 C2 114.3(5) . . ?
O2 C1 O1 126.3(5) . . ?
O2 C1 C2 119.4(5) . . ?
O10 C34 H34 124.5 . . ?
C33 C34 O10 111.0(7) . . ?
C33 C34 H34 124.5 . . ?
O8 C22 O7 124.6(5) . . ?
O8 C22 C23 120.1(6) . . ?
O7 C22 C23 115.3(5) . . ?
N4 C42 C41 120.3(6) . . ?
N4 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C6 C5 H5 120.3 . . ?
C2 C5 C6 119.3(5) . . ?
C2 C5 H5 120.3 . . ?
O10 C31 C30 120.3(5) . . ?
C32 C31 O10 109.2(6) . . ?
C32 C31 C30 130.5(6) . . ?
C36 C35 C30 118.8(5) . . ?
C36 C35 H35 120.6 . . ?
C30 C35 H35 120.6 . . ?
C32 C33 H33 127.2 . . ?
C34 C33 C32 105.6(8) . . ?
C34 C33 H33 127.2 . . ?
C21 C20 C18 119.9(5) . . ?
C21 C20 H20 120.1 . . ?
C18 C20 H20 120.1 . . ?
C38 C39 C41 117.8(6) . . ?
C38 C39 C40 118.0(7) . . ?
C41 C39 C40 124.1(6) . . ?
C10 C11 H11 125.5 . . ?
C10 C11 C12 109.0(6) . . ?
C12 C11 H11 125.5 . . ?
C14 C9 C10 123.2(5) . . ?
C8 C9 C14 118.2(5) . . ?
C8 C9 C10 118.6(5) . . ?
O9 C10 C9 115.6(5) . . ?
C11 C10 O9 109.3(6) . . ?
C11 C10 C9 135.0(6) . . ?
O9 C13 H13 123.8 . . ?
O9 C13 C12 112.4(7) . . ?
C12 C13 H13 123.8 . . ?
C4 N1 Zn1 114.7(3) . . ?
C4 N1 C6 117.9(4) . . ?
C6 N1 Zn1 127.4(4) . . ?
C11 C12 H12 128.0 . . ?
C13 C12 C11 104.0(7) . . ?
C13 C12 H12 128.0 . . ?
O5 C40 C39 120.8(9) . . ?
O5 C40 O6 118.5(10) . . ?
O6 C40 C39 120.7(6) . . ?
C40 O5 Zn1 92.6(7) . 6_666 ?
C40 O6 Zn1 93.7(6) . 6_666 ?

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 O3 C19 O4 15.8(8) 1_455 . . . ?
Zn2 O3 C19 C18 -164.0(4) 1_455 . . . ?
Zn2 O1 C1 O2 25.0(10) . . . . ?
Zn2 O1 C1 C2 -156.2(4) . . . . ?
Zn2 N5 C36 C37 2.0(5) . . . . ?
Zn2 N5 C36 C35 -179.3(3) . . . . ?
Zn2 N5 C28 C29 179.9(3) . . . . ?
Zn2 N5 C28 C25 -1.8(5) . . . . ?
Zn2 N4 C37 C36 -0.7(5) . . . . ?
Zn2 N4 C37 C38 179.5(3) . . . . ?
Zn2 N4 C42 C41 179.9(4) . . . . ?
Zn2 N6 C25 C24 -173.6(4) . . . . ?
Zn2 N6 C25 C28 5.9(5) . . . . ?
Zn2 N6 C27 C26 174.3(5) . . . . ?
Zn1 N3 C21 C20 -179.6(5) . . . . ?
Zn1 N3 C16 C15 -0.5(5) . . . . ?
Zn1 N3 C16 C17 -179.6(4) . . . . ?
Zn1 O7 C22 O8 -6.5(8) 3_566 . . . ?
Zn1 O7 C22 C23 173.1(4) 3_566 . . . ?
Zn1 N2 C7 C4 -12.5(5) . . . . ?
Zn1 N2 C7 C8 167.9(4) . . . . ?
Zn1 N2 C15 C16 9.4(5) . . . . ?
Zn1 N2 C15 C14 -170.3(4) . . . . ?
O3 Zn2 O1 C1 -107.5(5) 1_655 . . . ?
O3 Zn2 N5 C36 87.1(3) 1_655 . . . ?
O3 Zn2 N5 C28 -91.2(3) 1_655 . . . ?
O3 Zn2 N4 C37 -108.3(3) 1_655 . . . ?
O3 Zn2 N4 C42 69.3(4) 1_655 . . . ?
O3 Zn2 N6 C25 103.0(4) 1_655 . . . ?
O3 Zn2 N6 C27 -75.8(5) 1_655 . . . ?
O3 C19 C18 C17 -27.2(8) . . . . ?
O3 C19 C18 C20 151.8(6) . . . . ?
O1 Zn2 N5 C36 -101.3(3) . . . . ?
O1 Zn2 N5 C28 80.3(4) . . . . ?
O1 Zn2 N4 C37 124.5(3) . . . . ?
O1 Zn2 N4 C42 -57.9(4) . . . . ?
O1 Zn2 N6 C25 -132.7(4) . . . . ?
O1 Zn2 N6 C27 48.5(5) . . . . ?
N3 Zn1 N2 C7 -176.8(4) . . . . ?
N3 Zn1 N2 C15 -7.5(3) . . . . ?
N3 Zn1 N1 C4 -21.3(5) . . . . ?
N3 Zn1 N1 C6 158.5(4) . . . . ?
N3 C21 C20 C18 -0.5(10) . . . . ?
N3 C16 C15 N2 -5.5(6) . . . . ?
N3 C16 C15 C14 174.3(5) . . . . ?
N3 C16 C17 C18 -1.3(8) . . . . ?
O4 C19 C18 C17 153.0(6) . . . . ?
O4 C19 C18 C20 -28.0(9) . . . . ?
O7 Zn1 N3 C21 -41.8(5) 3_466 . . . ?
O7 Zn1 N3 C16 137.1(4) 3_466 . . . ?
O7 Zn1 N2 C7 100.4(4) 3_466 . . . ?
O7 Zn1 N2 C15 -90.3(4) 3_466 . . . ?
O7 Zn1 N1 C4 -138.9(4) 3_466 . . . ?
O7 Zn1 N1 C6 40.9(5) 3_466 . . . ?
C21 N3 C16 C15 178.4(5) . . . . ?
C21 N3 C16 C17 -0.7(7) . . . . ?
N5 Zn2 O1 C1 82.1(6) . . . . ?
N5 Zn2 N4 C37 1.3(3) . . . . ?
N5 Zn2 N4 C42 178.9(4) . . . . ?
N5 Zn2 N6 C25 -5.2(3) . . . . ?
N5 Zn2 N6 C27 176.1(5) . . . . ?
N5 C36 C37 N4 -0.8(5) . . . . ?
N5 C36 C37 C38 179.0(4) . . . . ?
N5 C36 C35 C30 0.1(7) . . . . ?
N4 Zn2 O1 C1 -1.1(6) . . . . ?
N4 Zn2 N5 C36 -1.8(3) . . . . ?
N4 Zn2 N5 C28 179.9(3) . . . . ?
N4 Zn2 N6 C25 -12.5(6) . . . . ?
N4 Zn2 N6 C27 168.7(4) . . . . ?
C16 N3 C21 C20 1.6(9) . . . . ?
C16 C15 C14 C9 -177.0(5) . . . . ?
C4 C7 C8 C9 -177.2(5) . . . . ?
C4 C3 C2 C1 -175.9(5) . . . . ?
C4 C3 C2 C5 1.7(9) . . . . ?
C23 C26 C27 N6 0.8(10) . . . . ?
O10 C34 C33 C32 -3.4(11) . . . . ?
C36 N5 C28 C29 1.5(6) . . . . ?
C36 N5 C28 C25 179.9(4) . . . . ?
C38 C39 C40 O5 174.0(6) . . . . ?
C38 C39 C40 O6 -5.7(9) . . . . ?
C19 C18 C17 C16 -178.5(5) . . . . ?
C19 C18 C20 C21 179.4(6) . . . . ?
N2 Zn1 N3 C21 -174.9(5) . . . . ?
N2 Zn1 N3 C16 4.0(3) . . . . ?
N2 Zn1 N1 C4 -6.9(3) . . . . ?
N2 Zn1 N1 C6 172.9(5) . . . . ?
N2 C7 C8 C9 2.4(8) . . . . ?
N2 C15 C14 C9 2.7(7) . . . . ?
O9 C13 C12 C11 1.2(11) . . . . ?
N6 Zn2 O1 C1 152.1(6) . . . . ?
N6 Zn2 N5 C36 -178.0(3) . . . . ?
N6 Zn2 N5 C28 3.7(3) . . . . ?
N6 Zn2 N4 C37 8.6(5) . . . . ?
N6 Zn2 N4 C42 -173.8(4) . . . . ?
N6 C25 C24 C23 -2.4(8) . . . . ?
N6 C25 C28 N5 -3.0(6) . . . . ?
N6 C25 C28 C29 175.3(5) . . . . ?
C26 C23 C24 C25 -1.3(8) . . . . ?
C26 C23 C22 O8 -1.7(9) . . . . ?
C26 C23 C22 O7 178.7(6) . . . . ?
C7 C4 C3 C2 174.4(5) . . . . ?
C7 C4 N1 Zn1 2.8(5) . . . . ?
C7 C4 N1 C6 -177.0(4) . . . . ?
C7 N2 C15 C16 178.4(4) . . . . ?
C7 N2 C15 C14 -1.3(7) . . . . ?
C7 C8 C9 C14 -1.0(8) . . . . ?
C7 C8 C9 C10 -179.9(5) . . . . ?
C29 C30 C31 O10 -179.6(5) . . . . ?
C29 C30 C31 C32 0.3(10) . . . . ?
C29 C30 C35 C36 0.0(7) . . . . ?
C41 C39 C40 O5 -8.6(10) . . . . ?
C41 C39 C40 O6 171.7(6) . . . . ?
C25 N6 C27 C26 -4.4(9) . . . . ?
C24 C23 C26 C27 2.1(9) . . . . ?
C24 C23 C22 O8 177.9(6) . . . . ?
C24 C23 C22 O7 -1.7(8) . . . . ?
C24 C25 C28 N5 176.5(4) . . . . ?
C24 C25 C28 C29 -5.2(7) . . . . ?
C27 N6 C25 C24 5.3(8) . . . . ?
C27 N6 C25 C28 -175.2(5) . . . . ?
C3 C4 C7 N2 -172.1(5) . . . . ?
C3 C4 C7 C8 7.6(8) . . . . ?
C3 C4 N1 Zn1 -179.1(4) . . . . ?
C3 C4 N1 C6 1.1(8) . . . . ?
C3 C2 C1 O1 154.1(6) . . . . ?
C3 C2 C1 O2 -27.1(9) . . . . ?
C3 C2 C5 C6 2.1(9) . . . . ?
C15 C16 C17 C18 179.7(5) . . . . ?
C15 N2 C7 C4 178.4(4) . . . . ?
C15 N2 C7 C8 -1.3(7) . . . . ?
C15 C14 C9 C8 -1.5(8) . . . . ?
C15 C14 C9 C10 177.3(5) . . . . ?
C37 N4 C42 C41 -2.6(7) . . . . ?
C37 C36 C35 C30 178.8(4) . . . . ?
C37 C38 C39 C41 -1.1(7) . . . . ?
C37 C38 C39 C40 176.6(5) . . . . ?
C17 C16 C15 N2 173.6(5) . . . . ?
C17 C16 C15 C14 -6.6(8) . . . . ?
C17 C18 C20 C21 -1.6(10) . . . . ?
C14 C9 C10 O9 1.2(9) . . . . ?
C14 C9 C10 C11 -174.2(7) . . . . ?
C28 N5 C36 C37 -179.7(4) . . . . ?
C28 N5 C36 C35 -0.9(6) . . . . ?
C28 C29 C30 C31 179.8(5) . . . . ?
C28 C29 C30 C35 0.7(7) . . . . ?
C28 C25 C24 C23 178.1(5) . . . . ?
C30 C29 C28 N5 -1.4(7) . . . . ?
C30 C29 C28 C25 -179.6(4) . . . . ?
C1 C2 C5 C6 179.7(6) . . . . ?
C34 O10 C31 C32 -2.5(8) . . . . ?
C34 O10 C31 C30 177.5(6) . . . . ?
C22 C23 C26 C27 -178.3(6) . . . . ?
C22 C23 C24 C25 179.1(5) . . . . ?
C42 N4 C37 C36 -178.4(4) . . . . ?
C42 N4 C37 C38 1.7(6) . . . . ?
C42 C41 C39 C38 0.2(8) . . . . ?
C42 C41 C39 C40 -177.3(5) . . . . ?
C8 C9 C10 O9 -180.0(5) . . . . ?
C8 C9 C10 C11 4.7(11) . . . . ?
C5 C6 N1 Zn1 -176.7(4) . . . . ?
C5 C6 N1 C4 3.1(8) . . . . ?
C5 C2 C1 O1 -23.4(9) . . . . ?
C5 C2 C1 O2 155.4(6) . . . . ?
C31 O10 C34 C33 3.8(10) . . . . ?
C31 C32 C33 C34 1.8(11) . . . . ?
C31 C30 C35 C36 -179.2(5) . . . . ?
C35 C36 C37 N4 -179.5(4) . . . . ?
C35 C36 C37 C38 0.3(7) . . . . ?
C35 C30 C31 O10 -0.5(8) . . . . ?
C35 C30 C31 C32 179.5(7) . . . . ?
C33 C32 C31 O10 0.4(9) . . . . ?
C33 C32 C31 C30 -179.5(7) . . . . ?
C20 C18 C17 C16 2.4(8) . . . . ?
C39 C38 C37 N4 0.1(7) . . . . ?
C39 C38 C37 C36 -179.7(4) . . . . ?
C39 C41 C42 N4 1.6(8) . . . . ?
C39 C40 O5 Zn1 -179.1(5) . . . 6_666 ?
C39 C40 O6 Zn1 179.1(5) . . . 6_666 ?
C10 O9 C13 C12 -1.0(10) . . . . ?
C10 C11 C12 C13 -0.9(10) . . . . ?
C13 O9 C10 C11 0.4(8) . . . . ?
C13 O9 C10 C9 -176.1(6) . . . . ?
N1 Zn1 N3 C21 -160.5(4) . . . . ?
N1 Zn1 N3 C16 18.4(6) . . . . ?
N1 Zn1 N2 C7 10.6(3) . . . . ?
N1 Zn1 N2 C15 179.9(4) . . . . ?
N1 C4 C7 N2 6.0(7) . . . . ?
N1 C4 C7 C8 -174.4(5) . . . . ?
N1 C4 C3 C2 -3.5(9) . . . . ?
N1 C6 C5 C2 -4.7(9) . . . . ?
C12 C11 C10 O9 0.3(9) . . . . ?
C12 C11 C10 C9 175.9(8) . . . . ?
O5 Zn1 N3 C21 46.6(5) 6_556 . . . ?
O5 Zn1 N3 C16 -134.6(4) 6_556 . . . ?
O5 Zn1 N2 C7 -81.9(5) 6_556 . . . ?
O5 Zn1 N2 C15 87.4(4) 6_556 . . . ?
O5 Zn1 N1 C4 132.0(4) 6_556 . . . ?
O5 Zn1 N1 C6 -48.3(5) 6_556 . . . ?
O5 C40 O6 Zn1 -0.7(8) . . . 6_666 ?
O6 Zn1 N3 C21 101.3(5) 6_556 . . . ?
O6 Zn1 N3 C16 -79.8(4) 6_556 . . . ?
O6 Zn1 N2 C7 -82.2(4) 6_556 . . . ?
O6 Zn1 N2 C15 87.1(4) 6_556 . . . ?
O6 Zn1 N1 C4 77.4(4) 6_556 . . . ?
O6 Zn1 N1 C6 -102.9(5) 6_556 . . . ?
O6 C40 O5 Zn1 0.6(7) . . . 6_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.211 0.250 0.221 935 264 ' '
2 -0.183 0.750 0.279 935 264 ' '
3 0.210 0.250 0.721 925 263 ' '
4 -0.182 0.750 0.779 925 263 ' '

