# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2014

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#
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#                                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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H18 N6 O8 Zn'
_chemical_formula_sum            'C29 H18 N6 O8 Zn'
_chemical_formula_weight         643.86

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3954(6)
_cell_length_b                   12.7503(7)
_cell_length_c                   14.0871(9)
_cell_angle_alpha                63.3380(10)
_cell_angle_beta                 89.9780(10)
_cell_angle_gamma                86.0050(10)
_cell_volume                     1663.58(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.3

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8452
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_process_details   'SADABAS 2.10 (Bruker 2003)'
_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 APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14967
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         28.32
_reflns_number_total             8238
_reflns_number_gt                6182
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0653P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8238
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.93189(3) 0.51516(2) -0.41411(2) 0.01345(9) Uani 1 1 d . . .
O1 O 1.08502(16) 0.40457(15) -0.33027(14) 0.0192(4) Uani 1 1 d . . .
O2 O 0.82142(16) 0.37644(14) -0.37488(14) 0.0188(4) Uani 1 1 d . . .
O3 O 0.8505(2) 0.08746(17) -0.63404(16) 0.0288(5) Uani 1 1 d . . .
O4 O 0.5449(2) 0.19761(19) 0.01771(17) 0.0375(5) Uani 1 1 d . . .
O5 O 0.3621(2) 0.3109(2) -0.00945(18) 0.0410(6) Uani 1 1 d . . .
H12 H 0.3910 0.3168 0.0419 0.049 Uiso 1 1 calc R . .
O6 O 0.81157(16) 0.61808(15) -0.53891(14) 0.0195(4) Uani 1 1 d . . .
O7 O 0.71780(19) -0.05546(16) -0.55375(16) 0.0294(5) Uani 1 1 d . . .
O8 O 1.06950(17) 0.63402(15) -0.49330(14) 0.0220(4) Uani 1 1 d . . .
N3 N 0.8885(2) 1.01101(19) 0.22007(17) 0.0208(5) Uani 1 1 d . . .
C1 C 0.8239(2) 0.6361(2) -0.6341(2) 0.0180(5) Uani 1 1 d . . .
C2 C 0.8469(2) 0.3322(2) -0.4371(2) 0.0165(5) Uani 1 1 d . . .
C3 C 0.7753(2) 0.2300(2) -0.42790(19) 0.0149(5) Uani 1 1 d . . .
C4 C 0.6848(2) 0.1827(2) -0.35091(19) 0.0157(5) Uani 1 1 d . . .
H8 H 0.6674 0.2154 -0.3047 0.019 Uiso 1 1 calc R . .
C5 C 0.6191(2) 0.0867(2) -0.3415(2) 0.0161(5) Uani 1 1 d . . .
C6 C 0.6466(2) 0.0395(2) -0.4113(2) 0.0179(5) Uani 1 1 d . . .
H2 H 0.6031 -0.0239 -0.4065 0.021 Uiso 1 1 calc R . .
C7 C 0.7381(2) 0.0853(2) -0.4883(2) 0.0167(5) Uani 1 1 d . . .
C8 C 0.8025(2) 0.1814(2) -0.4972(2) 0.0164(5) Uani 1 1 d . . .
H1 H 0.8631 0.2128 -0.5492 0.020 Uiso 1 1 calc R . .
C9 C 0.7664(2) 0.0318(2) -0.5619(2) 0.0192(5) Uani 1 1 d . . .
C10 C 0.5229(2) 0.0339(2) -0.2555(2) 0.0193(5) Uani 1 1 d . . .
H4 H 0.5685 -0.0228 -0.1907 0.023 Uiso 1 1 calc R . .
H3 H 0.4638 -0.0079 -0.2768 0.023 Uiso 1 1 calc R . .
C11 C 0.4463(2) 0.1255(2) -0.2333(2) 0.0167(5) Uani 1 1 d . . .
C12 C 0.3507(2) 0.1997(2) -0.3056(2) 0.0173(5) Uani 1 1 d . . .
H5 H 0.3330 0.1916 -0.3666 0.021 Uiso 1 1 calc R . .
C13 C 0.2809(2) 0.2860(2) -0.2878(2) 0.0169(5) Uani 1 1 d . . .
C14 C 0.3075(2) 0.2987(2) -0.1970(2) 0.0192(5) Uani 1 1 d . . .
H7 H 0.2591 0.3546 -0.1837 0.023 Uiso 1 1 calc R . .
C15 C 0.4058(2) 0.2284(2) -0.1266(2) 0.0189(5) Uani 1 1 d . . .
C16 C 0.4413(3) 0.2453(2) -0.0328(2) 0.0290(7) Uani 1 1 d . . .
C17 C 0.4740(2) 0.1412(2) -0.1446(2) 0.0197(5) Uani 1 1 d . . .
H6 H 0.5390 0.0929 -0.0963 0.024 Uiso 1 1 calc R . .
N18 N 0.89164(19) 0.58890(17) -0.31513(16) 0.0154(4) Uani 1 1 d . . .
C19 C 0.9092(3) 0.5264(2) -0.2096(2) 0.0216(6) Uani 1 1 d . . .
H20 H 0.9247 0.4451 -0.1811 0.026 Uiso 1 1 calc R . .
C20 C 0.9053(3) 0.5772(2) -0.1416(2) 0.0241(6) Uani 1 1 d . . .
H19 H 0.9178 0.5312 -0.0687 0.029 Uiso 1 1 calc R . .
C21 C 0.8823(2) 0.6990(2) -0.1844(2) 0.0180(5) Uani 1 1 d . . .
C22 C 0.8596(3) 0.7637(2) -0.2931(2) 0.0217(6) Uani 1 1 d . . .
H10 H 0.8408 0.8447 -0.3233 0.026 Uiso 1 1 calc R . .
C23 C 0.8655(2) 0.7058(2) -0.3554(2) 0.0197(5) Uani 1 1 d . . .
H9 H 0.8508 0.7494 -0.4284 0.024 Uiso 1 1 calc R . .
C24 C 0.8856(2) 0.7569(2) -0.1146(2) 0.0186(5) Uani 1 1 d . . .
N25 N 0.8214(2) 0.86328(18) -0.14815(17) 0.0227(5) Uani 1 1 d . . .
N26 N 0.8239(2) 0.91363(18) -0.08408(17) 0.0212(5) Uani 1 1 d . . .
C27 C 0.8925(2) 0.8568(2) 0.0075(2) 0.0165(5) Uani 1 1 d . . .
C28 C 0.8940(2) 0.9116(2) 0.08049(19) 0.0167(5) Uani 1 1 d . . .
C29 C 0.9732(2) 0.8633(2) 0.1714(2) 0.0196(5) Uani 1 1 d . . .
H16 H 1.0294 0.7972 0.1868 0.024 Uiso 1 1 calc R . .
C30 C 0.9669(3) 0.9156(2) 0.2384(2) 0.0226(6) Uani 1 1 d . . .
H15 H 1.0198 0.8828 0.2996 0.027 Uiso 1 1 calc R . .
C31 C 0.8143(2) 1.0571(2) 0.1323(2) 0.0214(5) Uani 1 1 d . . .
H13 H 0.7599 1.1237 0.1187 0.026 Uiso 1 1 calc R . .
C32 C 0.8135(2) 1.0116(2) 0.0602(2) 0.0187(5) Uani 1 1 d . . .
H14 H 0.7603 1.0471 -0.0008 0.022 Uiso 1 1 calc R . .
N33 N 0.9608(2) 0.75178(18) 0.03958(17) 0.0211(5) Uani 1 1 d . . .
N34 N 0.9565(2) 0.70074(18) -0.02382(17) 0.0213(5) Uani 1 1 d . . .
H11 H 0.863(4) 0.056(4) -0.677(3) 0.082(15) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.01386(15) 0.01389(14) 0.01770(16) -0.01152(12) 0.00332(10) -0.00186(10)
O1 0.0167(9) 0.0200(9) 0.0247(10) -0.0140(8) 0.0021(7) 0.0027(7)
O2 0.0203(9) 0.0186(9) 0.0247(10) -0.0156(8) 0.0050(7) -0.0045(7)
O3 0.0393(12) 0.0317(11) 0.0290(11) -0.0240(10) 0.0134(9) -0.0154(9)
O4 0.0400(13) 0.0422(13) 0.0333(12) -0.0207(11) -0.0144(10) 0.0049(10)
O5 0.0400(13) 0.0648(16) 0.0357(13) -0.0384(13) -0.0020(10) -0.0037(11)
O6 0.0187(9) 0.0217(9) 0.0221(10) -0.0140(8) -0.0007(7) 0.0030(7)
O7 0.0403(12) 0.0230(10) 0.0347(12) -0.0207(9) 0.0074(9) -0.0113(9)
O8 0.0218(9) 0.0225(9) 0.0281(10) -0.0159(8) 0.0092(8) -0.0095(8)
N3 0.0216(11) 0.0250(11) 0.0245(12) -0.0186(10) 0.0032(9) -0.0037(9)
C1 0.0177(12) 0.0170(12) 0.0259(14) -0.0152(11) 0.0008(10) -0.0038(10)
C2 0.0138(12) 0.0150(11) 0.0233(13) -0.0110(11) 0.0005(10) -0.0002(9)
C3 0.0142(12) 0.0123(11) 0.0205(13) -0.0094(10) -0.0005(10) -0.0010(9)
C4 0.0146(12) 0.0158(11) 0.0189(13) -0.0103(10) 0.0000(10) 0.0025(9)
C5 0.0117(12) 0.0114(11) 0.0214(13) -0.0045(10) -0.0015(10) 0.0019(9)
C6 0.0180(12) 0.0125(11) 0.0251(14) -0.0103(11) -0.0011(10) -0.0010(10)
C7 0.0189(12) 0.0140(11) 0.0185(13) -0.0089(10) -0.0029(10) 0.0017(9)
C8 0.0151(12) 0.0162(11) 0.0184(13) -0.0081(10) 0.0019(10) -0.0014(9)
C9 0.0227(13) 0.0179(12) 0.0207(13) -0.0124(11) -0.0020(10) 0.0018(10)
C10 0.0175(13) 0.0159(12) 0.0236(14) -0.0081(11) 0.0014(10) -0.0016(10)
C11 0.0132(12) 0.0150(11) 0.0212(13) -0.0072(10) 0.0054(10) -0.0039(9)
C12 0.0165(12) 0.0184(12) 0.0191(13) -0.0098(11) 0.0040(10) -0.0044(10)
C13 0.0158(12) 0.0159(11) 0.0199(13) -0.0086(10) 0.0030(10) -0.0033(9)
C14 0.0167(12) 0.0201(12) 0.0263(14) -0.0149(11) 0.0054(10) -0.0042(10)
C15 0.0181(13) 0.0209(12) 0.0182(13) -0.0082(11) 0.0049(10) -0.0082(10)
C16 0.0398(18) 0.0273(15) 0.0235(15) -0.0127(13) 0.0104(13) -0.0174(13)
C17 0.0152(12) 0.0195(12) 0.0207(13) -0.0053(11) 0.0015(10) -0.0036(10)
N18 0.0152(10) 0.0127(9) 0.0203(11) -0.0096(9) 0.0008(8) 0.0010(8)
C19 0.0310(15) 0.0136(12) 0.0212(14) -0.0094(11) 0.0005(11) 0.0022(11)
C20 0.0395(16) 0.0161(12) 0.0162(13) -0.0074(11) -0.0025(11) 0.0013(11)
C21 0.0238(13) 0.0151(12) 0.0194(13) -0.0120(11) 0.0006(10) 0.0021(10)
C22 0.0331(15) 0.0131(11) 0.0201(13) -0.0093(11) -0.0014(11) 0.0038(11)
C23 0.0258(14) 0.0171(12) 0.0154(13) -0.0072(11) -0.0015(10) 0.0022(10)
C24 0.0253(14) 0.0148(11) 0.0188(13) -0.0104(11) 0.0026(10) -0.0005(10)
N25 0.0348(13) 0.0170(10) 0.0212(12) -0.0139(10) -0.0026(10) 0.0042(9)
N26 0.0293(12) 0.0176(10) 0.0210(12) -0.0131(9) -0.0016(9) 0.0024(9)
C27 0.0180(12) 0.0147(11) 0.0200(13) -0.0105(10) 0.0040(10) -0.0027(10)
C28 0.0198(13) 0.0159(12) 0.0181(13) -0.0104(10) 0.0057(10) -0.0050(10)
C29 0.0237(13) 0.0153(12) 0.0218(13) -0.0103(11) -0.0017(11) 0.0006(10)
C30 0.0278(15) 0.0217(13) 0.0217(14) -0.0128(12) -0.0021(11) -0.0030(11)
C31 0.0200(13) 0.0230(13) 0.0296(15) -0.0192(12) 0.0037(11) -0.0016(10)
C32 0.0184(13) 0.0192(12) 0.0223(14) -0.0127(11) -0.0001(10) -0.0006(10)
N33 0.0295(12) 0.0185(10) 0.0191(11) -0.0122(9) -0.0014(9) 0.0016(9)
N34 0.0315(13) 0.0175(10) 0.0190(11) -0.0125(10) -0.0031(9) 0.0034(9)

_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 O6 2.0198(17) . ?
Zn1 O1 2.0277(17) . ?
Zn1 N18 2.031(2) . ?
Zn1 O2 2.0391(16) . ?
Zn1 O8 2.0907(17) . ?
Zn1 Zn1 2.9615(5) 2_764 ?
O1 C1 1.258(3) 2_764 ?
O2 C2 1.257(3) . ?
O3 C9 1.319(3) . ?
O3 H11 0.87(4) . ?
O4 C16 1.248(3) . ?
O5 C16 1.279(4) . ?
O5 H12 0.8200 . ?
O6 C1 1.262(3) . ?
O7 C9 1.213(3) . ?
O8 C2 1.255(3) 2_764 ?
N3 C31 1.324(3) . ?
N3 C30 1.338(3) . ?
C1 O1 1.258(3) 2_764 ?
C1 C13 1.501(3) 2_664 ?
C2 O8 1.255(3) 2_764 ?
C2 C3 1.501(3) . ?
C3 C4 1.385(3) . ?
C3 C8 1.391(3) . ?
C4 C5 1.396(3) . ?
C4 H8 0.9300 . ?
C5 C6 1.385(3) . ?
C5 C10 1.510(3) . ?
C6 C7 1.389(3) . ?
C6 H2 0.9300 . ?
C7 C8 1.393(3) . ?
C7 C9 1.494(3) . ?
C8 H1 0.9300 . ?
C10 C11 1.515(3) . ?
C10 H4 0.9700 . ?
C10 H3 0.9700 . ?
C11 C17 1.385(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.392(3) . ?
C12 H5 0.9300 . ?
C13 C14 1.390(3) . ?
C13 C1 1.501(3) 2_664 ?
C14 C15 1.381(4) . ?
C14 H7 0.9300 . ?
C15 C17 1.395(3) . ?
C15 C16 1.481(4) . ?
C17 H6 0.9300 . ?
N18 C19 1.340(3) . ?
N18 C23 1.342(3) . ?
C19 C20 1.376(3) . ?
C19 H20 0.9300 . ?
C20 C21 1.394(3) . ?
C20 H19 0.9300 . ?
C21 C22 1.386(3) . ?
C21 C24 1.472(3) . ?
C22 C23 1.377(3) . ?
C22 H10 0.9300 . ?
C23 H9 0.9300 . ?
C24 N34 1.340(3) . ?
C24 N25 1.344(3) . ?
N25 N26 1.323(3) . ?
N26 C27 1.337(3) . ?
C27 N33 1.351(3) . ?
C27 C28 1.481(3) . ?
C28 C29 1.386(3) . ?
C28 C32 1.389(3) . ?
C29 C30 1.377(3) . ?
C29 H16 0.9300 . ?
C30 H15 0.9300 . ?
C31 C32 1.378(3) . ?
C31 H13 0.9300 . ?
C32 H14 0.9300 . ?
N33 N34 1.323(3) . ?

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
O6 Zn1 O1 159.79(7) . . ?
O6 Zn1 N18 100.33(7) . . ?
O1 Zn1 N18 98.13(7) . . ?
O6 Zn1 O2 91.20(7) . . ?
O1 Zn1 O2 90.72(7) . . ?
N18 Zn1 O2 108.44(7) . . ?
O6 Zn1 O8 85.84(7) . . ?
O1 Zn1 O8 85.14(7) . . ?
N18 Zn1 O8 92.71(7) . . ?
O2 Zn1 O8 158.83(7) . . ?
O6 Zn1 Zn1 80.19(5) . 2_764 ?
O1 Zn1 Zn1 79.59(5) . 2_764 ?
N18 Zn1 Zn1 155.84(6) . 2_764 ?
O2 Zn1 Zn1 95.68(5) . 2_764 ?
O8 Zn1 Zn1 63.16(5) . 2_764 ?
C1 O1 Zn1 127.07(17) 2_764 . ?
C2 O2 Zn1 107.67(15) . . ?
C9 O3 H11 111(3) . . ?
C16 O5 H12 109.5 . . ?
C1 O6 Zn1 126.59(16) . . ?
C2 O8 Zn1 148.68(16) 2_764 . ?
C31 N3 C30 117.6(2) . . ?
O1 C1 O6 126.5(2) 2_764 . ?
O1 C1 C13 117.0(2) 2_764 2_664 ?
O6 C1 C13 116.5(2) . 2_664 ?
O8 C2 O2 124.7(2) 2_764 . ?
O8 C2 C3 116.4(2) 2_764 . ?
O2 C2 C3 118.8(2) . . ?
C4 C3 C8 119.9(2) . . ?
C4 C3 C2 121.1(2) . . ?
C8 C3 C2 119.0(2) . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H8 119.4 . . ?
C5 C4 H8 119.4 . . ?
C6 C5 C4 118.4(2) . . ?
C6 C5 C10 120.8(2) . . ?
C4 C5 C10 120.8(2) . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H2 119.4 . . ?
C7 C6 H2 119.4 . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 C9 119.9(2) . . ?
C8 C7 C9 120.2(2) . . ?
C3 C8 C7 119.5(2) . . ?
C3 C8 H1 120.2 . . ?
C7 C8 H1 120.2 . . ?
O7 C9 O3 124.1(2) . . ?
O7 C9 C7 122.5(2) . . ?
O3 C9 C7 113.3(2) . . ?
C5 C10 C11 112.8(2) . . ?
C5 C10 H4 109.0 . . ?
C11 C10 H4 109.0 . . ?
C5 C10 H3 109.0 . . ?
C11 C10 H3 109.0 . . ?
H4 C10 H3 107.8 . . ?
C17 C11 C12 118.8(2) . . ?
C17 C11 C10 121.3(2) . . ?
C12 C11 C10 119.7(2) . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 H5 119.6 . . ?
C13 C12 H5 119.6 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 C1 120.3(2) . 2_664 ?
C12 C13 C1 119.9(2) . 2_664 ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H7 120.0 . . ?
C13 C14 H7 120.0 . . ?
C14 C15 C17 119.7(2) . . ?
C14 C15 C16 120.9(2) . . ?
C17 C15 C16 119.4(2) . . ?
O4 C16 O5 123.7(3) . . ?
O4 C16 C15 119.7(3) . . ?
O5 C16 C15 116.6(3) . . ?
C11 C17 C15 120.9(2) . . ?
C11 C17 H6 119.5 . . ?
C15 C17 H6 119.5 . . ?
C19 N18 C23 118.2(2) . . ?
C19 N18 Zn1 121.21(16) . . ?
C23 N18 Zn1 119.80(17) . . ?
N18 C19 C20 122.9(2) . . ?
N18 C19 H20 118.6 . . ?
C20 C19 H20 118.6 . . ?
C19 C20 C21 118.6(2) . . ?
C19 C20 H19 120.7 . . ?
C21 C20 H19 120.7 . . ?
C22 C21 C20 118.8(2) . . ?
C22 C21 C24 121.3(2) . . ?
C20 C21 C24 119.9(2) . . ?
C23 C22 C21 118.8(2) . . ?
C23 C22 H10 120.6 . . ?
C21 C22 H10 120.6 . . ?
N18 C23 C22 122.6(2) . . ?
N18 C23 H9 118.7 . . ?
C22 C23 H9 118.7 . . ?
N34 C24 N25 125.1(2) . . ?
N34 C24 C21 117.1(2) . . ?
N25 C24 C21 117.8(2) . . ?
N26 N25 C24 117.2(2) . . ?
N25 N26 C27 117.9(2) . . ?
N26 C27 N33 124.9(2) . . ?
N26 C27 C28 118.2(2) . . ?
N33 C27 C28 116.9(2) . . ?
C29 C28 C32 118.5(2) . . ?
C29 C28 C27 121.0(2) . . ?
C32 C28 C27 120.5(2) . . ?
C30 C29 C28 118.4(2) . . ?
C30 C29 H16 120.8 . . ?
C28 C29 H16 120.8 . . ?
N3 C30 C29 123.4(2) . . ?
N3 C30 H15 118.3 . . ?
C29 C30 H15 118.3 . . ?
N3 C31 C32 123.4(2) . . ?
N3 C31 H13 118.3 . . ?
C32 C31 H13 118.3 . . ?
C31 C32 C28 118.6(2) . . ?
C31 C32 H14 120.7 . . ?
C28 C32 H14 120.7 . . ?
N34 N33 C27 117.1(2) . . ?
N33 N34 C24 117.8(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
O6 Zn1 O1 C1 1.1(3) . . . 2_764 ?
N18 Zn1 O1 C1 -154.75(19) . . . 2_764 ?
O2 Zn1 O1 C1 96.51(19) . . . 2_764 ?
O8 Zn1 O1 C1 -62.69(19) . . . 2_764 ?
Zn1 Zn1 O1 C1 0.87(18) 2_764 . . 2_764 ?
O6 Zn1 O2 C2 78.35(16) . . . . ?
O1 Zn1 O2 C2 -81.53(16) . . . . ?
N18 Zn1 O2 C2 179.65(15) . . . . ?
O8 Zn1 O2 C2 -3.2(3) . . . . ?
Zn1 Zn1 O2 C2 -1.91(16) 2_764 . . . ?
O1 Zn1 O6 C1 0.5(3) . . . . ?
N18 Zn1 O6 C1 156.13(19) . . . . ?
O2 Zn1 O6 C1 -94.9(2) . . . . ?
O8 Zn1 O6 C1 64.13(19) . . . . ?
Zn1 Zn1 O6 C1 0.67(18) 2_764 . . . ?
O6 Zn1 O8 C2 -82.6(3) . . . 2_764 ?
O1 Zn1 O8 C2 79.3(3) . . . 2_764 ?
N18 Zn1 O8 C2 177.2(3) . . . 2_764 ?
O2 Zn1 O8 C2 -0.1(5) . . . 2_764 ?
Zn1 Zn1 O8 C2 -1.5(3) 2_764 . . 2_764 ?
Zn1 O6 C1 O1 -1.6(4) . . . 2_764 ?
Zn1 O6 C1 C13 178.36(14) . . . 2_664 ?
Zn1 O2 C2 O8 3.1(3) . . . 2_764 ?
Zn1 O2 C2 C3 -178.12(17) . . . . ?
O8 C2 C3 C4 177.4(2) 2_764 . . . ?
O2 C2 C3 C4 -1.5(4) . . . . ?
O8 C2 C3 C8 -1.7(3) 2_764 . . . ?
O2 C2 C3 C8 179.4(2) . . . . ?
C8 C3 C4 C5 -0.2(4) . . . . ?
C2 C3 C4 C5 -179.3(2) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C3 C4 C5 C10 178.5(2) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C10 C5 C6 C7 -177.9(2) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C5 C6 C7 C9 179.5(2) . . . . ?
C4 C3 C8 C7 -0.1(4) . . . . ?
C2 C3 C8 C7 179.0(2) . . . . ?
C6 C7 C8 C3 0.7(4) . . . . ?
C9 C7 C8 C3 -179.8(2) . . . . ?
C6 C7 C9 O7 -4.3(4) . . . . ?
C8 C7 C9 O7 176.1(2) . . . . ?
C6 C7 C9 O3 176.9(2) . . . . ?
C8 C7 C9 O3 -2.6(3) . . . . ?
C6 C5 C10 C11 -145.3(2) . . . . ?
C4 C5 C10 C11 36.2(3) . . . . ?
C5 C10 C11 C17 -103.0(3) . . . . ?
C5 C10 C11 C12 73.5(3) . . . . ?
C17 C11 C12 C13 -2.0(3) . . . . ?
C10 C11 C12 C13 -178.7(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C11 C12 C13 C1 -178.8(2) . . . 2_664 ?
C12 C13 C14 C15 2.1(4) . . . . ?
C1 C13 C14 C15 -178.6(2) 2_664 . . . ?
C13 C14 C15 C17 -2.9(4) . . . . ?
C13 C14 C15 C16 176.2(2) . . . . ?
C14 C15 C16 O4 -166.0(2) . . . . ?
C17 C15 C16 O4 13.1(4) . . . . ?
C14 C15 C16 O5 13.0(4) . . . . ?
C17 C15 C16 O5 -167.8(2) . . . . ?
C12 C11 C17 C15 1.2(4) . . . . ?
C10 C11 C17 C15 177.8(2) . . . . ?
C14 C15 C17 C11 1.3(4) . . . . ?
C16 C15 C17 C11 -177.9(2) . . . . ?
O6 Zn1 N18 C19 154.03(19) . . . . ?
O1 Zn1 N18 C19 -34.2(2) . . . . ?
O2 Zn1 N18 C19 59.3(2) . . . . ?
O8 Zn1 N18 C19 -119.71(19) . . . . ?
Zn1 Zn1 N18 C19 -116.93(19) 2_764 . . . ?
O6 Zn1 N18 C23 -36.1(2) . . . . ?
O1 Zn1 N18 C23 135.67(19) . . . . ?
O2 Zn1 N18 C23 -130.83(18) . . . . ?
O8 Zn1 N18 C23 50.20(19) . . . . ?
Zn1 Zn1 N18 C23 53.0(3) 2_764 . . . ?
C23 N18 C19 C20 -1.9(4) . . . . ?
Zn1 N18 C19 C20 168.1(2) . . . . ?
N18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C22 2.3(4) . . . . ?
C19 C20 C21 C24 -176.2(2) . . . . ?
C20 C21 C22 C23 -2.4(4) . . . . ?
C24 C21 C22 C23 176.0(2) . . . . ?
C19 N18 C23 C22 1.8(4) . . . . ?
Zn1 N18 C23 C22 -168.41(19) . . . . ?
C21 C22 C23 N18 0.4(4) . . . . ?
C22 C21 C24 N34 -153.4(3) . . . . ?
C20 C21 C24 N34 25.0(4) . . . . ?
C22 C21 C24 N25 24.2(4) . . . . ?
C20 C21 C24 N25 -157.3(3) . . . . ?
N34 C24 N25 N26 -3.3(4) . . . . ?
C21 C24 N25 N26 179.2(2) . . . . ?
C24 N25 N26 C27 1.7(4) . . . . ?
N25 N26 C27 N33 0.6(4) . . . . ?
N25 N26 C27 C28 -179.0(2) . . . . ?
N26 C27 C28 C29 -173.4(2) . . . . ?
N33 C27 C28 C29 6.9(3) . . . . ?
N26 C27 C28 C32 7.9(3) . . . . ?
N33 C27 C28 C32 -171.7(2) . . . . ?
C32 C28 C29 C30 1.1(4) . . . . ?
C27 C28 C29 C30 -177.5(2) . . . . ?
C31 N3 C30 C29 -0.4(4) . . . . ?
C28 C29 C30 N3 -0.3(4) . . . . ?
C30 N3 C31 C32 0.3(4) . . . . ?
N3 C31 C32 C28 0.5(4) . . . . ?
C29 C28 C32 C31 -1.2(4) . . . . ?
C27 C28 C32 C31 177.5(2) . . . . ?
N26 C27 N33 N34 -1.6(4) . . . . ?
C28 C27 N33 N34 178.0(2) . . . . ?
C27 N33 N34 C24 0.2(3) . . . . ?
N25 C24 N34 N33 2.3(4) . . . . ?
C21 C24 N34 N33 179.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.093
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.500 0.500 0.880 472.9 42.1
_platon_squeeze_details          
; ?
;
_database_code_depnum_ccdc_archive 'CCDC 967622'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  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.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H34 N4 O10 Zn2'
_chemical_formula_sum            'C39 H34 N4 O10 Zn2'
_chemical_formula_weight         849.44

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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   18.9292(16)
_cell_length_b                   24.320(2)
_cell_length_c                   9.6354(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4435.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.3

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8131
_exptl_absorpt_correction_T_max  0.8392
_exptl_absorpt_process_details   'SADABAS 2.10 (Bruker 2003)'

_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 APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34791
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         28.34
_reflns_number_total             5643
_reflns_number_gt                3749
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1474P)^2^+8.1965P] where P=(Fo^2^+2Fc^2^)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5643
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.2833
_refine_ls_wR_factor_gt          0.2640
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_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 0.16480(3) 0.56670(2) 0.60660(8) 0.0467(3) Uani 1 1 d . . .
O1 O 0.10132(17) 0.60893(15) 0.7255(4) 0.0470(8) Uani 1 1 d . . .
C2 C 0.1532(2) 0.30772(18) 0.6713(5) 0.0358(9) Uani 1 1 d . . .
O4 O 0.1394(3) 0.56768(19) 0.4010(5) 0.0742(15) Uani 1 1 d . . .
N5 N 0.1607(2) 0.4835(2) 0.6386(7) 0.0644(15) Uani 1 1 d . . .
C6 C 0.0970(3) 0.2782(2) 0.6142(5) 0.0440(11) Uani 1 1 d . . .
H6 H 0.0582 0.2974 0.5748 0.053 Uiso 1 1 calc R . .
C8 C 0.1553(2) 0.3686(2) 0.6648(6) 0.0437(11) Uani 1 1 d . . .
C9 C 0.2076(2) 0.27838(17) 0.7334(4) 0.0318(8) Uani 1 1 d . . .
H9 H 0.2453 0.2976 0.7765 0.038 Uiso 1 1 calc R . .
O10 O 0.0202(2) 0.55428(19) 0.6343(5) 0.0676(12) Uani 1 1 d . . .
C11 C 0.1965(2) 0.40070(18) 0.7514(5) 0.0397(10) Uani 1 1 d . . .
H11 H 0.2238 0.3838 0.8225 0.048 Uiso 1 1 calc R . .
C13 C 0.1983(2) 0.45682(19) 0.7353(6) 0.0433(11) Uani 1 1 d . . .
H13 H 0.2276 0.4777 0.7956 0.052 Uiso 1 1 calc R . .
C14 C 0.0370(3) 0.5930(2) 0.7086(5) 0.0469(12) Uani 1 1 d . . .
C16 C -0.1383(3) 0.6292(3) 0.8680(6) 0.070(2) Uani 1 1 d . . .
C17 C -0.0021(2) 0.6712(2) 0.8642(5) 0.0451(12) Uani 1 1 d . . .
H17 H 0.0446 0.6856 0.8615 0.054 Uiso 1 1 calc R . .
C18 C -0.0179(3) 0.6231(3) 0.7919(5) 0.0520(13) Uani 1 1 d . . .
C20 C -0.0533(3) 0.6982(3) 0.9395(5) 0.0533(14) Uani 1 1 d . . .
C21 C -0.0868(3) 0.6037(3) 0.7949(6) 0.0677(18) Uani 1 1 d . . .
H21 H -0.0982 0.5715 0.7438 0.081 Uiso 1 1 calc R . .
C23 C 0.0763(4) 0.5638(3) 0.3411(9) 0.0735(19) Uani 1 1 d . . .
H23 H 0.0356 0.5582 0.3970 0.088 Uiso 1 1 calc R . .
N25 N 0.0696(4) 0.5675(3) 0.2098(7) 0.094(2) Uani 1 1 d . . .
C29 C 0.1150(4) 0.3964(2) 0.5672(9) 0.083(3) Uani 1 1 d . . .
H29 H 0.0840 0.3764 0.5084 0.099 Uiso 1 1 calc R . .
C30 C 0.1193(4) 0.4529(3) 0.5544(10) 0.094(3) Uani 1 1 d . . .
H30 H 0.0924 0.4707 0.4844 0.113 Uiso 1 1 calc R . .
C5 C -0.0360(4) 0.7500 1.0202(7) 0.054(2) Uani 1 2 d S . .
H5A H 0.0149 0.7500 1.0437 0.065 Uiso 1 2 calc SR . .
H5B H -0.0630 0.7500 1.1081 0.065 Uiso 1 2 calc SR . .
O2 O -0.2573(3) 0.6305(4) 0.9425(5) 0.152(4) Uani 1 1 d . . .
C7 C -0.1216(3) 0.6776(3) 0.9423(6) 0.0650(19) Uani 1 1 d . . .
H7 H -0.1572 0.6960 0.9941 0.078 Uiso 1 1 calc R . .
C10 C -0.2127(3) 0.6077(5) 0.8670(9) 0.100(3) Uani 1 1 d . . .
C4 C -0.0056(5) 0.5586(3) 0.1500(10) 0.091(3) Uani 1 1 d . . .
H4A H -0.0380 0.5487 0.2254 0.136 Uiso 1 1 calc R . .
H4B H -0.0045 0.5289 0.0813 0.136 Uiso 1 1 calc R . .
H4C H -0.0219 0.5926 0.1057 0.136 Uiso 1 1 calc R . .
O3 O -0.2287(3) 0.5691(2) 0.7955(11) 0.127(3) Uani 1 1 d . . .
C12 C 0.1209(7) 0.5611(7) 0.1118(12) 0.167(8) Uani 1 1 d . . .
H12A H 0.1660 0.5748 0.1481 0.251 Uiso 1 1 calc R . .
H12B H 0.1081 0.5819 0.0283 0.251 Uiso 1 1 calc R . .
H12C H 0.1256 0.5221 0.0885 0.251 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0251(3) 0.0336(3) 0.0813(5) 0.0118(3) -0.0049(2) -0.00414(19)
O1 0.0350(16) 0.055(2) 0.050(2) 0.0060(16) -0.0068(14) -0.0142(15)
C2 0.037(2) 0.039(2) 0.031(2) 0.0074(18) -0.0073(17) -0.0032(17)
O4 0.063(3) 0.083(3) 0.077(3) -0.024(2) 0.023(2) -0.046(2)
N5 0.040(2) 0.040(2) 0.113(4) 0.018(3) -0.032(2) -0.0080(18)
C6 0.041(2) 0.038(2) 0.053(3) 0.002(2) -0.018(2) 0.0009(19)
C8 0.039(2) 0.040(2) 0.052(3) 0.008(2) -0.011(2) -0.0058(18)
C9 0.0260(18) 0.039(2) 0.031(2) 0.0004(17) 0.0004(15) -0.0031(15)
O10 0.046(2) 0.075(3) 0.081(3) -0.015(2) -0.016(2) -0.016(2)
C11 0.037(2) 0.035(2) 0.047(3) 0.0074(19) -0.0076(19) -0.0015(17)
C13 0.033(2) 0.037(2) 0.060(3) 0.009(2) -0.011(2) -0.0024(18)
C14 0.038(2) 0.063(3) 0.040(3) 0.011(2) -0.0073(19) -0.015(2)
C16 0.035(3) 0.125(6) 0.051(3) 0.010(4) 0.001(2) -0.034(3)
C17 0.028(2) 0.075(3) 0.032(2) 0.004(2) -0.0029(16) -0.012(2)
C18 0.035(2) 0.080(4) 0.041(3) 0.002(3) 0.0021(19) -0.020(2)
C20 0.033(2) 0.096(4) 0.031(2) 0.007(3) -0.0019(18) -0.010(2)
C21 0.049(3) 0.100(5) 0.054(3) 0.001(3) -0.003(2) -0.039(3)
C23 0.064(4) 0.070(4) 0.086(5) 0.010(4) -0.011(4) 0.003(3)
N25 0.095(5) 0.122(6) 0.065(4) 0.047(4) 0.010(3) 0.031(4)
C29 0.083(5) 0.042(3) 0.124(6) 0.023(3) -0.072(4) -0.018(3)
C30 0.086(5) 0.050(3) 0.146(7) 0.035(4) -0.080(5) -0.020(3)
C5 0.033(3) 0.101(6) 0.030(3) 0.000 -0.001(3) 0.000
O2 0.045(3) 0.365(12) 0.046(3) -0.020(5) 0.009(2) -0.087(5)
C7 0.026(2) 0.134(6) 0.034(2) 0.014(3) 0.0014(19) -0.015(3)
C10 0.035(3) 0.176(10) 0.090(5) 0.049(6) -0.004(3) -0.046(5)
C4 0.089(6) 0.092(6) 0.091(6) 0.006(4) -0.026(5) 0.001(4)
O3 0.038(3) 0.087(4) 0.256(10) 0.024(5) -0.028(4) -0.033(2)
C12 0.091(9) 0.32(2) 0.095(8) -0.045(10) -0.028(6) -0.008(9)

_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 O1 1.952(4) . ?
Zn1 O4 2.038(5) . ?
Zn1 N5 2.048(5) . ?
Zn1 O2 2.192(7) 6_657 ?
Zn1 O3 2.227(7) 6_657 ?
Zn1 C10 2.536(6) 6_657 ?
O1 C14 1.288(5) . ?
C2 C9 1.389(6) . ?
C2 C6 1.396(6) . ?
C2 C8 1.483(6) . ?
O4 C23 1.329(9) . ?
N5 C13 1.340(6) . ?
N5 C30 1.351(8) . ?
C6 C6 1.370(10) 8_565 ?
C6 H6 0.9500 . ?
C8 C11 1.384(7) . ?
C8 C29 1.387(7) . ?
C9 C9 1.380(8) 8_565 ?
C9 H9 0.9500 . ?
O10 C14 1.224(7) . ?
C11 C13 1.374(6) . ?
C11 H11 0.9500 . ?
C13 H13 0.9500 . ?
C14 C18 1.504(8) . ?
C16 C21 1.352(10) . ?
C16 C7 1.414(10) . ?
C16 C10 1.503(8) . ?
C17 C20 1.377(8) . ?
C17 C18 1.394(8) . ?
C17 H17 0.9500 . ?
C18 C21 1.389(7) . ?
C20 C7 1.387(7) . ?
C20 C5 1.516(7) . ?
C21 H21 0.9500 . ?
C23 N25 1.275(10) . ?
C23 H23 0.9500 . ?
N25 C12 1.363(14) . ?
N25 C4 1.551(11) . ?
C29 C30 1.380(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C5 C20 1.516(7) 8_575 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O2 C10 1.244(13) . ?
O2 Zn1 2.192(7) 6_557 ?
C7 H7 0.9500 . ?
C10 O3 1.204(13) . ?
C10 Zn1 2.536(6) 6_557 ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O3 Zn1 2.227(7) 6_557 ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 114.75(19) . . ?
O1 Zn1 N5 114.1(2) . . ?
O4 Zn1 N5 98.6(2) . . ?
O1 Zn1 O2 99.7(3) . 6_657 ?
O4 Zn1 O2 86.60(17) . 6_657 ?
N5 Zn1 O2 139.2(3) . 6_657 ?
O1 Zn1 O3 107.2(2) . 6_657 ?
O4 Zn1 O3 128.7(3) . 6_657 ?
N5 Zn1 O3 89.79(19) . 6_657 ?
O2 Zn1 O3 57.6(3) 6_657 6_657 ?
O1 Zn1 C10 107.3(2) . 6_657 ?
O4 Zn1 C10 108.0(2) . 6_657 ?
N5 Zn1 C10 114.1(3) . 6_657 ?
O2 Zn1 C10 29.4(3) 6_657 6_657 ?
O3 Zn1 C10 28.3(3) 6_657 6_657 ?
C14 O1 Zn1 110.4(3) . . ?
C9 C2 C6 118.0(4) . . ?
C9 C2 C8 120.7(4) . . ?
C6 C2 C8 121.2(4) . . ?
C23 O4 Zn1 129.3(5) . . ?
C13 N5 C30 117.3(5) . . ?
C13 N5 Zn1 124.2(4) . . ?
C30 N5 Zn1 118.4(4) . . ?
C6 C6 C2 121.0(3) 8_565 . ?
C6 C6 H6 119.5 8_565 . ?
C2 C6 H6 119.5 . . ?
C11 C8 C29 116.4(5) . . ?
C11 C8 C2 123.5(4) . . ?
C29 C8 C2 120.0(5) . . ?
C9 C9 C2 120.9(2) 8_565 . ?
C9 C9 H9 119.5 8_565 . ?
C2 C9 H9 119.5 . . ?
C13 C11 C8 120.3(4) . . ?
C13 C11 H11 119.8 . . ?
C8 C11 H11 119.8 . . ?
N5 C13 C11 123.1(5) . . ?
N5 C13 H13 118.4 . . ?
C11 C13 H13 118.4 . . ?
O10 C14 O1 123.5(5) . . ?
O10 C14 C18 120.5(5) . . ?
O1 C14 C18 116.0(5) . . ?
C21 C16 C7 119.0(5) . . ?
C21 C16 C10 120.9(8) . . ?
C7 C16 C10 120.1(7) . . ?
C20 C17 C18 120.8(5) . . ?
C20 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C21 C18 C17 118.5(6) . . ?
C21 C18 C14 119.6(5) . . ?
C17 C18 C14 121.9(4) . . ?
C17 C20 C7 119.7(6) . . ?
C17 C20 C5 120.9(5) . . ?
C7 C20 C5 119.4(6) . . ?
C16 C21 C18 122.2(6) . . ?
C16 C21 H21 118.9 . . ?
C18 C21 H21 118.9 . . ?
N25 C23 O4 121.0(8) . . ?
N25 C23 H23 119.5 . . ?
O4 C23 H23 119.5 . . ?
C23 N25 C12 127.5(9) . . ?
C23 N25 C4 116.7(7) . . ?
C12 N25 C4 112.4(8) . . ?
C30 C29 C8 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C8 C29 H29 119.6 . . ?
N5 C30 C29 121.9(5) . . ?
N5 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C20 C5 C20 112.4(6) . 8_575 ?
C20 C5 H5A 109.1 . . ?
C20 C5 H5A 109.1 8_575 . ?
C20 C5 H5B 109.1 . . ?
C20 C5 H5B 109.1 8_575 . ?
H5A C5 H5B 107.9 . . ?
C10 O2 Zn1 90.8(6) . 6_557 ?
C20 C7 C16 119.9(6) . . ?
C20 C7 H7 120.0 . . ?
C16 C7 H7 120.0 . . ?
O3 C10 O2 120.8(7) . . ?
O3 C10 C16 120.7(9) . . ?
O2 C10 C16 118.5(10) . . ?
O3 C10 Zn1 61.4(4) . 6_557 ?
O2 C10 Zn1 59.8(4) . 6_557 ?
C16 C10 Zn1 173.2(5) . 6_557 ?
N25 C4 H4A 109.5 . . ?
N25 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N25 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 O3 Zn1 90.3(6) . 6_557 ?
N25 C12 H12A 109.5 . . ?
N25 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N25 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
O4 Zn1 O1 C14 55.0(4) . . . . ?
N5 Zn1 O1 C14 -57.7(4) . . . . ?
O2 Zn1 O1 C14 145.7(3) 6_657 . . . ?
O3 Zn1 O1 C14 -155.4(4) 6_657 . . . ?
C10 Zn1 O1 C14 174.9(4) 6_657 . . . ?
O1 Zn1 O4 C23 -41.6(6) . . . . ?
N5 Zn1 O4 C23 80.0(6) . . . . ?
O2 Zn1 O4 C23 -140.7(6) 6_657 . . . ?
O3 Zn1 O4 C23 176.6(5) 6_657 . . . ?
C10 Zn1 O4 C23 -161.2(6) 6_657 . . . ?
O1 Zn1 N5 C13 -85.8(5) . . . . ?
O4 Zn1 N5 C13 152.2(5) . . . . ?
O2 Zn1 N5 C13 57.4(7) 6_657 . . . ?
O3 Zn1 N5 C13 23.0(6) 6_657 . . . ?
C10 Zn1 N5 C13 38.0(6) 6_657 . . . ?
O1 Zn1 N5 C30 96.5(7) . . . . ?
O4 Zn1 N5 C30 -25.5(7) . . . . ?
O2 Zn1 N5 C30 -120.3(6) 6_657 . . . ?
O3 Zn1 N5 C30 -154.7(7) 6_657 . . . ?
C10 Zn1 N5 C30 -139.7(7) 6_657 . . . ?
C9 C2 C6 C6 -2.7(5) . . . 8_565 ?
C8 C2 C6 C6 176.6(3) . . . 8_565 ?
C9 C2 C8 C11 -20.4(8) . . . . ?
C6 C2 C8 C11 160.3(5) . . . . ?
C9 C2 C8 C29 159.0(6) . . . . ?
C6 C2 C8 C29 -20.3(9) . . . . ?
C6 C2 C9 C9 2.7(5) . . . 8_565 ?
C8 C2 C9 C9 -176.6(3) . . . 8_565 ?
C29 C8 C11 C13 -2.4(8) . . . . ?
C2 C8 C11 C13 177.0(5) . . . . ?
C30 N5 C13 C11 0.2(10) . . . . ?
Zn1 N5 C13 C11 -177.6(4) . . . . ?
C8 C11 C13 N5 0.8(8) . . . . ?
Zn1 O1 C14 O10 4.3(6) . . . . ?
Zn1 O1 C14 C18 -178.7(3) . . . . ?
C20 C17 C18 C21 1.5(8) . . . . ?
C20 C17 C18 C14 179.8(5) . . . . ?
O10 C14 C18 C21 6.1(8) . . . . ?
O1 C14 C18 C21 -171.1(5) . . . . ?
O10 C14 C18 C17 -172.2(5) . . . . ?
O1 C14 C18 C17 10.7(7) . . . . ?
C18 C17 C20 C7 -0.7(8) . . . . ?
C18 C17 C20 C5 179.0(5) . . . . ?
C7 C16 C21 C18 1.0(10) . . . . ?
C10 C16 C21 C18 178.9(6) . . . . ?
C17 C18 C21 C16 -1.7(10) . . . . ?
C14 C18 C21 C16 -180.0(6) . . . . ?
Zn1 O4 C23 N25 177.0(5) . . . . ?
O4 C23 N25 C12 18.6(15) . . . . ?
O4 C23 N25 C4 176.2(6) . . . . ?
C11 C8 C29 C30 3.1(12) . . . . ?
C2 C8 C29 C30 -176.3(8) . . . . ?
C13 N5 C30 C29 0.6(13) . . . . ?
Zn1 N5 C30 C29 178.4(7) . . . . ?
C8 C29 C30 N5 -2.3(15) . . . . ?
C17 C20 C5 C20 95.9(7) . . . 8_575 ?
C7 C20 C5 C20 -84.4(7) . . . 8_575 ?
C17 C20 C7 C16 0.0(9) . . . . ?
C5 C20 C7 C16 -179.7(6) . . . . ?
C21 C16 C7 C20 -0.1(10) . . . . ?
C10 C16 C7 C20 -178.1(6) . . . . ?
Zn1 O2 C10 O3 7.0(10) 6_557 . . . ?
Zn1 O2 C10 C16 -172.5(7) 6_557 . . . ?
C21 C16 C10 O3 -3.8(12) . . . . ?
C7 C16 C10 O3 174.2(8) . . . . ?
C21 C16 C10 O2 175.7(8) . . . . ?
C7 C16 C10 O2 -6.4(12) . . . . ?
O2 C10 O3 Zn1 -6.9(10) . . . 6_557 ?
C16 C10 O3 Zn1 172.6(7) . . . 6_557 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.119

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.161 0.750 -0.034 257.8 42.1
2 0.339 0.250 0.073 258.0 42.6
3 0.661 0.750 -0.064 258.0 41.7
4 0.839 0.250 0.021 258.0 42.4
_platon_squeeze_details          
; ?
;
_database_code_depnum_ccdc_archive 'CCDC 967623'