# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_y84

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H15 N2 O5 Zn, 1.5(C3 H7 N O)'
_chemical_formula_sum            'C27.50 H25.50 N3.50 O6.50 Zn'
_chemical_formula_weight         574.38

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   14.900(4)
_cell_length_b                   24.324(6)
_cell_length_c                   16.253(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.233(4)
_cell_angle_gamma                90.00
_cell_volume                     5413(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9588
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      28.56

_exptl_crystal_description       plate
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41525
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         29.00
_reflns_number_total             7129
_reflns_number_gt                4966
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1340P)²+3.4500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7129
_refine_ls_number_parameters     341
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2387
_refine_ls_wR_factor_gt          0.2189
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.41865(3) 0.013454(19) 0.63776(4) 0.02764(19) Uani 1 1 d . . .
O1 O 0.4048(2) -0.32009(12) 0.6314(2) 0.0348(7) Uani 1 1 d . . .
O2 O 0.4768(2) -0.06168(11) 0.6429(2) 0.0332(7) Uani 1 1 d . . .
O3 O 0.3299(2) -0.06232(12) 0.6447(2) 0.0349(7) Uani 1 1 d . . .
O4 O 0.0343(2) -0.44166(12) 0.6461(2) 0.0334(7) Uani 1 1 d . . .
O5 O 0.1375(2) -0.44491(13) 0.7904(2) 0.0367(7) Uani 1 1 d . . .
N1 N 0.3320(2) 0.02875(14) 0.5067(3) 0.0266(7) Uani 1 1 d . . .
N2 N 0.0887(3) 0.00793(15) 0.1884(3) 0.0329(8) Uani 1 1 d . . .
C1 C 0.4036(3) -0.14930(17) 0.6431(3) 0.0304(9) Uani 1 1 d . . .
C2 C 0.4770(3) -0.17764(17) 0.6286(4) 0.0350(10) Uani 1 1 d . . .
H2A H 0.5285 -0.1577 0.6218 0.042 Uiso 1 1 calc R . .
C3 C 0.4762(3) -0.23436(18) 0.6241(4) 0.0357(10) Uani 1 1 d . . .
H3A H 0.5259 -0.2535 0.6129 0.043 Uiso 1 1 calc R . .
C4 C 0.4012(3) -0.26317(17) 0.6363(3) 0.0310(9) Uani 1 1 d . . .
C5 C 0.3270(3) -0.23553(18) 0.6511(4) 0.0370(11) Uani 1 1 d . . .
H5A H 0.2760 -0.2554 0.6588 0.044 Uiso 1 1 calc R . .
C6 C 0.3288(3) -0.17824(18) 0.6544(3) 0.0345(10) Uani 1 1 d . . .
H6A H 0.2787 -0.1589 0.6645 0.041 Uiso 1 1 calc R . .
C7 C 0.4022(3) -0.08827(17) 0.6442(3) 0.0297(9) Uani 1 1 d . . .
C8 C 0.3340(3) -0.34841(16) 0.6510(3) 0.0337(10) Uani 1 1 d . . .
C9 C 0.3527(3) -0.36286(19) 0.7391(4) 0.0380(11) Uani 1 1 d . . .
H9A H 0.4131 -0.3536 0.7861 0.046 Uiso 1 1 calc R . .
C10 C 0.2820(3) -0.39078(19) 0.7568(4) 0.0378(10) Uani 1 1 d . . .
H10A H 0.2946 -0.4019 0.8164 0.045 Uiso 1 1 calc R . .
C11 C 0.1918(3) -0.40299(15) 0.6884(3) 0.0290(9) Uani 1 1 d . . .
C12 C 0.1752(3) -0.38961(19) 0.6005(3) 0.0362(10) Uani 1 1 d . . .
H12A H 0.1151 -0.3992 0.5533 0.043 Uiso 1 1 calc R . .
C13 C 0.2466(3) -0.3622(2) 0.5818(4) 0.0386(11) Uani 1 1 d . . .
H13A H 0.2357 -0.3529 0.5218 0.046 Uiso 1 1 calc R . .
C14 C 0.1153(3) -0.43221(15) 0.7102(3) 0.0277(9) Uani 1 1 d . . .
C15 C 0.3690(3) 0.04884(16) 0.4498(3) 0.0294(9) Uani 1 1 d . . .
H15A H 0.4347 0.0614 0.4741 0.035 Uiso 1 1 calc R . .
C16 C 0.3185(3) 0.05240(18) 0.3595(3) 0.0311(9) Uani 1 1 d . . .
H16A H 0.3485 0.0669 0.3223 0.037 Uiso 1 1 calc R . .
C17 C 0.2221(3) 0.03434(17) 0.3230(3) 0.0308(9) Uani 1 1 d . . .
C18 C 0.1812(3) 0.01413(18) 0.3798(3) 0.0328(9) Uani 1 1 d . . .
H18A H 0.1154 0.0017 0.3566 0.039 Uiso 1 1 calc R . .
C19 C 0.2371(3) 0.01222(18) 0.4707(3) 0.0319(9) Uani 1 1 d . . .
H19A H 0.2082 -0.0011 0.5095 0.038 Uiso 1 1 calc R . .
C20 C 0.1698(3) 0.03223(18) 0.2239(3) 0.0319(9) Uani 1 1 d . . .
H20A H 0.1977 0.0494 0.1870 0.038 Uiso 1 1 calc R . .
C21 C 0.0449(3) 0.00599(18) 0.0932(3) 0.0302(9) Uani 1 1 d . . .
C22 C 0.0002(3) -0.04431(19) 0.0541(3) 0.0335(9) Uani 1 1 d . . .
H22A H 0.0002 -0.0744 0.0914 0.040 Uiso 1 1 calc R . .
C23 C 0.0434(3) 0.04976(18) 0.0382(3) 0.0350(10) Uani 1 1 d . . .
H23A H 0.0725 0.0837 0.0639 0.042 Uiso 1 1 calc R . .
O1S O 0.3959(11) -0.1929(7) 1.0076(11) 0.123(5) Uiso 0.65 1 d P A 1
N1S N 0.5019(11) -0.2076(6) 1.1553(10) 0.110(4) Uiso 0.65 1 d P . 1
C1S C 0.4315(12) -0.1845(7) 1.0895(11) 0.097(4) Uiso 0.65 1 d P A 1
H1SA H 0.4009 -0.1553 1.1076 0.117 Uiso 0.65 1 calc PR A 1
C2S C 0.5336(12) -0.1978(7) 1.2484(14) 0.118(6) Uiso 0.65 1 d P . 1
H2SA H 0.4910 -0.1712 1.2580 0.177 Uiso 0.65 1 d PR . 1
H2SB H 0.5310 -0.2315 1.2780 0.177 Uiso 0.65 1 d PR . 1
H2SC H 0.5993 -0.1840 1.2723 0.177 Uiso 0.65 1 d PR . 1
C3S C 0.5573(14) -0.2456(8) 1.1307(13) 0.129(6) Uiso 0.65 1 d P B 1
H3SA H 0.5292 -0.2500 1.0655 0.194 Uiso 0.65 1 calc PR B 1
H3SB H 0.5570 -0.2811 1.1591 0.194 Uiso 0.65 1 calc PR B 1
H3SC H 0.6246 -0.2323 1.1502 0.194 Uiso 0.65 1 calc PR B 1
O2S O 0.0347(13) -0.1589(7) 0.6914(12) 0.133(5) Uiso 0.50 1 d P . 1
N2S N 0.1405(11) -0.1716(6) 0.8420(9) 0.088(4) Uiso 0.50 1 d PD C 1
C4S C 0.0601(16) -0.1482(9) 0.7728(15) 0.107(6) Uiso 0.50 1 d P . 1
H4SA H 0.0221 -0.1217 0.7889 0.128 Uiso 0.50 1 d PR . 1
C5S C 0.1580(14) -0.1592(8) 0.9352(9) 0.089(5) Uiso 0.50 1 d PD C 1
H5SA H 0.2171 -0.1783 0.9750 0.133 Uiso 0.50 1 calc PR C 1
H5SB H 0.1021 -0.1715 0.9477 0.133 Uiso 0.50 1 calc PR C 1
H5SC H 0.1667 -0.1195 0.9452 0.133 Uiso 0.50 1 calc PR C 1
C6S C 0.2064(16) -0.2060(9) 0.8162(16) 0.112(7) Uiso 0.50 1 d PD C 1
H6SA H 0.2592 -0.2200 0.8702 0.169 Uiso 0.50 1 calc PR C 1
H6SB H 0.2342 -0.1839 0.7816 0.169 Uiso 0.50 1 calc PR C 1
H6SC H 0.1698 -0.2369 0.7797 0.169 Uiso 0.50 1 calc PR C 1
O3S O 0.2659(13) -0.1977(6) 0.8369(11) 0.077(4) Uiso 0.35 1 d P D 2
N3S N 0.2632(9) -0.1765(5) 0.9706(8) 0.045(3) Uiso 0.35 1 d PD D 2
C7S C 0.2188(16) -0.1812(9) 0.8848(14) 0.066(5) Uiso 0.35 1 d P D 2
H7SA H 0.1513 -0.1725 0.8564 0.079 Uiso 0.35 1 calc PR D 2
C8S C 0.2148(14) -0.1593(8) 1.0290(12) 0.060(4) Uiso 0.35 1 d PD D 2
H8SA H 0.1465 -0.1501 0.9925 0.090 Uiso 0.35 1 calc PR D 2
H8SB H 0.2482 -0.1270 1.0636 0.090 Uiso 0.35 1 calc PR D 2
H8SC H 0.2172 -0.1894 1.0700 0.090 Uiso 0.35 1 calc PR D 2
C9S C 0.3672(12) -0.1900(13) 1.012(2) 0.079(8) Uiso 0.35 1 d PD D 2
H9SA H 0.3900 -0.2003 0.9647 0.119 Uiso 0.35 1 calc PR D 2
H9SB H 0.3773 -0.2209 1.0531 0.119 Uiso 0.35 1 calc PR D 2
H9SC H 0.4040 -0.1580 1.0443 0.119 Uiso 0.35 1 calc PR D 2


_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 O5 1.965(3) 4_556 ?
Zn1 O4 1.999(3) 3 ?
Zn1 O2 2.010(3) . ?
Zn1 N1 2.043(4) . ?
Zn1 O3 2.297(3) . ?
Zn1 C7 2.493(4) . ?
O1 C4 1.389(5) . ?
O1 C8 1.398(5) . ?
O2 C7 1.293(5) . ?
O3 C7 1.251(5) . ?
O4 C14 1.266(5) . ?
O4 Zn1 1.999(3) 3_445 ?
O5 C14 1.250(5) . ?
O5 Zn1 1.965(3) 4_546 ?
N1 C15 1.341(5) . ?
N1 C19 1.361(5) . ?
N2 C20 1.261(6) . ?
N2 C21 1.424(6) . ?
C1 C2 1.389(6) . ?
C1 C6 1.390(6) . ?
C1 C7 1.485(6) . ?
C2 C3 1.381(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.398(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(6) . ?
C5 C6 1.395(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C8 C13 1.385(7) . ?
C8 C9 1.391(7) . ?
C9 C10 1.376(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.397(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(7) . ?
C11 C14 1.500(5) . ?
C12 C13 1.388(6) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.362(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.381(6) . ?
C17 C20 1.487(7) . ?
C18 C19 1.382(7) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C23 1.384(6) . ?
C21 C22 1.418(6) . ?
C22 C23 1.387(7) 5 ?
C22 H22A 0.9500 . ?
C23 C22 1.387(7) 5 ?
C23 H23A 0.9500 . ?
O1S C1S 1.24(2) . ?
N1S C1S 1.295(19) . ?
N1S C3S 1.40(2) . ?
N1S C2S 1.42(2) . ?
N1S C2S 1.85(3) 2_657 ?
C1S H1SA 0.9500 . ?
C2S C2S 1.02(3) 2_657 ?
C2S N1S 1.85(3) 2_657 ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9599 . ?
C2S H2SC 0.9601 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S C4S 1.25(3) . ?
O2S C4S 1.75(3) 2_556 ?
N2S C4S 1.40(2) . ?
N2S C5S 1.463(9) . ?
N2S C6S 1.471(10) . ?
C4S C4S 1.65(4) 2_556 ?
C4S O2S 1.75(3) 2_556 ?
C4S H4SA 0.9600 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O3S C7S 1.30(3) . ?
N3S C7S 1.29(2) . ?
N3S C9S 1.463(10) . ?
N3S C8S 1.462(9) . ?
C7S H7SA 0.9500 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O4 103.67(13) 4_556 3 ?
O5 Zn1 O2 136.17(14) 4_556 . ?
O4 Zn1 O2 98.51(12) 3 . ?
O5 Zn1 N1 106.49(14) 4_556 . ?
O4 Zn1 N1 98.30(13) 3 . ?
O2 Zn1 N1 107.08(14) . . ?
O5 Zn1 O3 89.77(12) 4_556 . ?
O4 Zn1 O3 158.84(12) 3 . ?
O2 Zn1 O3 61.01(11) . . ?
N1 Zn1 O3 93.33(13) . . ?
O5 Zn1 C7 114.50(14) 4_556 . ?
O4 Zn1 C7 129.47(13) 3 . ?
O2 Zn1 C7 31.08(12) . . ?
N1 Zn1 C7 101.09(14) . . ?
O3 Zn1 C7 29.94(12) . . ?
C4 O1 C8 115.4(3) . . ?
C7 O2 Zn1 95.5(2) . . ?
C7 O3 Zn1 83.7(2) . . ?
C14 O4 Zn1 132.2(3) . 3_445 ?
C14 O5 Zn1 138.3(3) . 4_546 ?
C15 N1 C19 116.8(4) . . ?
C15 N1 Zn1 121.5(3) . . ?
C19 N1 Zn1 121.1(3) . . ?
C20 N2 C21 117.3(4) . . ?
C2 C1 C6 119.8(4) . . ?
C2 C1 C7 120.9(4) . . ?
C6 C1 C7 119.2(4) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
O1 C4 C5 122.8(4) . . ?
O1 C4 C3 116.1(4) . . ?
C5 C4 C3 121.1(4) . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
C1 C6 C5 120.4(4) . . ?
C1 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
O3 C7 O2 119.7(4) . . ?
O3 C7 C1 121.4(4) . . ?
O2 C7 C1 118.9(4) . . ?
O3 C7 Zn1 66.3(2) . . ?
O2 C7 Zn1 53.4(2) . . ?
C1 C7 Zn1 171.8(3) . . ?
C13 C8 C9 121.1(4) . . ?
C13 C8 O1 119.1(4) . . ?
C9 C8 O1 119.8(4) . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 C14 120.7(4) . . ?
C10 C11 C14 119.6(4) . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C8 C13 C12 119.7(5) . . ?
C8 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
O5 C14 O4 126.0(4) . . ?
O5 C14 C11 116.8(4) . . ?
O4 C14 C11 117.2(4) . . ?
N1 C15 C16 124.3(4) . . ?
N1 C15 H15A 117.8 . . ?
C16 C15 H15A 117.8 . . ?
C15 C16 C17 118.5(4) . . ?
C15 C16 H16A 120.7 . . ?
C17 C16 H16A 120.7 . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 C20 122.0(4) . . ?
C16 C17 C20 119.0(4) . . ?
C17 C18 C19 119.2(4) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
N1 C19 C18 122.4(4) . . ?
N1 C19 H19A 118.8 . . ?
C18 C19 H19A 118.8 . . ?
N2 C20 C17 120.7(4) . . ?
N2 C20 H20A 119.7 . . ?
C17 C20 H20A 119.7 . . ?
C23 C21 C22 119.3(4) . . ?
C23 C21 N2 124.1(4) . . ?
C22 C21 N2 116.6(4) . . ?
C23 C22 C21 120.3(4) 5 . ?
C23 C22 H22A 119.9 5 . ?
C21 C22 H22A 119.9 . . ?
C21 C23 C22 120.4(4) . 5 ?
C21 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 5 . ?
C1S N1S C3S 115.3(16) . . ?
C1S N1S C2S 129.0(16) . . ?
C3S N1S C2S 115.6(15) . . ?
C1S N1S C2S 103.4(13) . 2_657 ?
C3S N1S C2S 136.4(14) . 2_657 ?
C2S N1S C2S 33.2(12) . 2_657 ?
O1S C1S N1S 132.8(18) . . ?
O1S C1S H1SA 113.6 . . ?
N1S C1S H1SA 113.6 . . ?
C2S C2S N1S 98(3) 2_657 . ?
C2S C2S N1S 49.2(19) 2_657 2_657 ?
N1S C2S N1S 142.5(13) . 2_657 ?
C2S C2S H2SA 43.0 2_657 . ?
N1S C2S H2SA 108.9 . . ?
N1S C2S H2SA 61.5 2_657 . ?
C2S C2S H2SB 74.9 2_657 . ?
N1S C2S H2SB 109.2 . . ?
N1S C2S H2SB 52.1 2_657 . ?
H2SA C2S H2SB 109.5 . . ?
C2S C2S H2SC 147.4 2_657 . ?
N1S C2S H2SC 110.4 . . ?
N1S C2S H2SC 106.8 2_657 . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S O2S C4S 64.1(18) . 2_556 ?
C4S N2S C5S 119.6(16) . . ?
C4S N2S C6S 117.3(17) . . ?
C5S N2S C6S 123.0(16) . . ?
O2S C4S N2S 125(2) . . ?
O2S C4S C4S 72.7(18) . 2_556 ?
N2S C4S C4S 143(2) . 2_556 ?
O2S C4S O2S 111.9(18) . 2_556 ?
N2S C4S O2S 102.7(17) . 2_556 ?
C4S C4S O2S 43.2(12) 2_556 2_556 ?
O2S C4S H4SA 117.7 . . ?
N2S C4S H4SA 117.6 . . ?
C4S C4S H4SA 57.9 2_556 . ?
O2S C4S H4SA 50.8 2_556 . ?
N2S C5S H5SA 109.5 . . ?
N2S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
N2S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
N2S C6S H6SA 109.5 . . ?
N2S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
N2S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C7S N3S C9S 118.1(18) . . ?
C7S N3S C8S 123.5(15) . . ?
C9S N3S C8S 118.3(17) . . ?
O3S C7S N3S 120.3(19) . . ?
O3S C7S H7SA 119.8 . . ?
N3S C7S H7SA 119.8 . . ?
N3S C8S H8SA 109.5 . . ?
N3S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
N3S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N3S C9S H9SA 109.5 . . ?
N3S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
N3S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 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
O5 Zn1 O2 C7 55.4(3) 4_556 . . . ?
O4 Zn1 O2 C7 175.4(3) 3 . . . ?
N1 Zn1 O2 C7 -83.1(3) . . . . ?
O3 Zn1 O2 C7 1.1(3) . . . . ?
O5 Zn1 O3 C7 -146.9(3) 4_556 . . . ?
O4 Zn1 O3 C7 -16.8(5) 3 . . . ?
O2 Zn1 O3 C7 -1.1(3) . . . . ?
N1 Zn1 O3 C7 106.6(3) . . . . ?
O5 Zn1 N1 C15 124.3(3) 4_556 . . . ?
O4 Zn1 N1 C15 17.3(3) 3 . . . ?
O2 Zn1 N1 C15 -84.3(3) . . . . ?
O3 Zn1 N1 C15 -145.0(3) . . . . ?
C7 Zn1 N1 C15 -115.8(3) . . . . ?
O5 Zn1 N1 C19 -64.5(3) 4_556 . . . ?
O4 Zn1 N1 C19 -171.5(3) 3 . . . ?
O2 Zn1 N1 C19 86.9(3) . . . . ?
O3 Zn1 N1 C19 26.2(3) . . . . ?
C7 Zn1 N1 C19 55.4(3) . . . . ?
C6 C1 C2 C3 0.9(8) . . . . ?
C7 C1 C2 C3 -177.4(5) . . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
C8 O1 C4 C5 -6.0(6) . . . . ?
C8 O1 C4 C3 174.9(4) . . . . ?
C2 C3 C4 O1 -179.7(4) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
O1 C4 C5 C6 -179.5(5) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C2 C1 C6 C5 -0.2(7) . . . . ?
C7 C1 C6 C5 178.2(5) . . . . ?
C4 C5 C6 C1 0.0(8) . . . . ?
Zn1 O3 C7 O2 1.8(4) . . . . ?
Zn1 O3 C7 C1 -176.9(4) . . . . ?
Zn1 O2 C7 O3 -2.0(5) . . . . ?
Zn1 O2 C7 C1 176.7(4) . . . . ?
C2 C1 C7 O3 170.0(5) . . . . ?
C6 C1 C7 O3 -8.4(7) . . . . ?
C2 C1 C7 O2 -8.7(7) . . . . ?
C6 C1 C7 O2 172.9(4) . . . . ?
C2 C1 C7 Zn1 10(3) . . . . ?
C6 C1 C7 Zn1 -168(2) . . . . ?
O5 Zn1 C7 O3 36.8(3) 4_556 . . . ?
O4 Zn1 C7 O3 172.2(2) 3 . . . ?
O2 Zn1 C7 O3 178.1(4) . . . . ?
N1 Zn1 C7 O3 -77.2(3) . . . . ?
O5 Zn1 C7 O2 -141.2(3) 4_556 . . . ?
O4 Zn1 C7 O2 -5.9(3) 3 . . . ?
N1 Zn1 C7 O2 104.7(3) . . . . ?
O3 Zn1 C7 O2 -178.1(4) . . . . ?
O5 Zn1 C7 C1 -162(2) 4_556 . . . ?
O4 Zn1 C7 C1 -27(2) 3 . . . ?
O2 Zn1 C7 C1 -21(2) . . . . ?
N1 Zn1 C7 C1 84(2) . . . . ?
O3 Zn1 C7 C1 161(3) . . . . ?
C4 O1 C8 C13 92.5(5) . . . . ?
C4 O1 C8 C9 -88.3(5) . . . . ?
C13 C8 C9 C10 -0.7(7) . . . . ?
O1 C8 C9 C10 -179.9(4) . . . . ?
C8 C9 C10 C11 -2.0(7) . . . . ?
C9 C10 C11 C12 3.7(7) . . . . ?
C9 C10 C11 C14 -178.4(4) . . . . ?
C10 C11 C12 C13 -2.7(7) . . . . ?
C14 C11 C12 C13 179.5(4) . . . . ?
C9 C8 C13 C12 1.7(7) . . . . ?
O1 C8 C13 C12 -179.1(4) . . . . ?
C11 C12 C13 C8 0.0(7) . . . . ?
Zn1 O5 C14 O4 6.2(7) 4_546 . . . ?
Zn1 O5 C14 C11 -173.9(3) 4_546 . . . ?
Zn1 O4 C14 O5 -9.2(6) 3_445 . . . ?
Zn1 O4 C14 C11 170.9(3) 3_445 . . . ?
C12 C11 C14 O5 177.0(4) . . . . ?
C10 C11 C14 O5 -0.9(6) . . . . ?
C12 C11 C14 O4 -3.1(6) . . . . ?
C10 C11 C14 O4 179.0(4) . . . . ?
C19 N1 C15 C16 -1.6(6) . . . . ?
Zn1 N1 C15 C16 170.0(3) . . . . ?
N1 C15 C16 C17 0.2(6) . . . . ?
C15 C16 C17 C18 0.7(6) . . . . ?
C15 C16 C17 C20 -173.3(4) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C20 C17 C18 C19 173.6(4) . . . . ?
C15 N1 C19 C18 2.0(6) . . . . ?
Zn1 N1 C19 C18 -169.6(3) . . . . ?
C17 C18 C19 N1 -1.1(7) . . . . ?
C21 N2 C20 C17 -177.7(4) . . . . ?
C18 C17 C20 N2 -5.5(7) . . . . ?
C16 C17 C20 N2 168.4(4) . . . . ?
C20 N2 C21 C23 -41.3(6) . . . . ?
C20 N2 C21 C22 139.0(4) . . . . ?
C23 C21 C22 C23 0.8(7) . . . 5 ?
N2 C21 C22 C23 -179.5(4) . . . 5 ?
C22 C21 C23 C22 -0.8(7) . . . 5 ?
N2 C21 C23 C22 179.6(4) . . . 5 ?
C3S N1S C1S O1S 8(3) . . . . ?
C2S N1S C1S O1S -175.2(18) . . . . ?
C2S N1S C1S O1S -151.2(19) 2_657 . . . ?
C1S N1S C2S C2S 46.2(18) . . . 2_657 ?
C3S N1S C2S C2S -137.3(13) . . . 2_657 ?
C1S N1S C2S N1S 71(3) . . . 2_657 ?
C3S N1S C2S N1S -113(2) . . . 2_657 ?
C2S N1S C2S N1S 25(2) 2_657 . . 2_657 ?
C4S O2S C4S N2S 143(2) 2_556 . . . ?
C4S O2S C4S O2S 18.4(19) 2_556 . . 2_556 ?
C5S N2S C4S O2S -175(2) . . . . ?
C6S N2S C4S O2S 8(3) . . . . ?
C5S N2S C4S C4S -67(3) . . . 2_556 ?
C6S N2S C4S C4S 116(3) . . . 2_556 ?
C5S N2S C4S O2S -46(2) . . . 2_556 ?
C6S N2S C4S O2S 136.4(17) . . . 2_556 ?
C9S N3S C7S O3S 0(3) . . . . ?
C8S N3S C7S O3S -178.6(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.131
_database_code_depnum_ccdc_archive 'CCDC 991867'
