# Electronic Supplementary Material (ESI) for CrystEngComm
# 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
#  on your local computer system.
# 
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#  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_z

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H21 N3 O9 Zn1.50'
_chemical_formula_weight         569.47

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                   8.4358(18)
_cell_length_b                   10.074(2)
_cell_length_c                   15.079(3)
_cell_angle_alpha                71.071(5)
_cell_angle_beta                 87.931(6)
_cell_angle_gamma                67.631(6)
_cell_volume                     1115.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             582
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5108
_exptl_absorpt_correction_T_max  0.6682
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3850
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3862
_reflns_number_gt                3598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_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^)+(0.0687P)^2^+1.5846P] 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         3862
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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
N1 N 0.7808(7) -0.0875(5) 1.6063(3) 0.0455(12) Uani 1 1 d . . .
H1A H 0.7171 0.0082 1.5843 0.055 Uiso 1 1 calc R . .
O2 O 0.5753(4) 0.3292(4) 1.1242(2) 0.0323(7) Uani 1 1 d . . .
O1 O 0.7685(4) 0.1313(4) 1.0905(2) 0.0304(7) Uani 1 1 d . . .
O3 O 0.8322(5) -0.6060(4) 1.8458(2) 0.0381(8) Uani 1 1 d . . .
O4 O 0.7652(4) -0.5514(4) 1.9744(2) 0.0304(7) Uani 1 1 d . . .
O5 O 0.8027(4) 0.0913(4) 1.8799(2) 0.0294(7) Uani 1 1 d . . .
O6 O 0.9234(4) -0.1251(4) 2.0015(2) 0.0292(7) Uani 1 1 d . . .
O7 O 0.9499(8) -0.2926(5) 1.5675(3) 0.0746(16) Uani 1 1 d . . .
C1 C 0.7235(6) 0.1037(5) 1.2495(3) 0.0283(10) Uani 1 1 d . . .
C2 C 0.8492(8) -0.0429(6) 1.2802(4) 0.0429(13) Uani 1 1 d . . .
H2A H 0.9084 -0.0867 1.2369 0.051 Uiso 1 1 calc R . .
C3 C 0.8859(10) -0.1235(6) 1.3758(4) 0.0537(17) Uani 1 1 d . . .
H3A H 0.9699 -0.2221 1.3960 0.064 Uiso 1 1 calc R . .
C4 C 0.8020(7) -0.0624(6) 1.4417(3) 0.0405(12) Uani 1 1 d . . .
C5 C 0.6754(8) 0.0813(9) 1.4096(4) 0.063(2) Uani 1 1 d . . .
H5A H 0.6141 0.1240 1.4528 0.075 Uiso 1 1 calc R . .
C6 C 0.6369(8) 0.1640(8) 1.3147(4) 0.0558(18) Uani 1 1 d . . .
H6A H 0.5512 0.2618 1.2948 0.067 Uiso 1 1 calc R . .
C7 C 0.8042(7) -0.1595(6) 1.7065(3) 0.0367(12) Uani 1 1 d . . .
C8 C 0.8069(7) -0.3041(6) 1.7482(3) 0.0339(11) Uani 1 1 d . . .
H8A H 0.8017 -0.3607 1.7112 0.041 Uiso 1 1 calc R . .
C9 C 0.8174(6) -0.3653(5) 1.8462(3) 0.0270(9) Uani 1 1 d . . .
C10 C 0.8353(6) -0.2847(5) 1.9021(3) 0.0260(9) Uani 1 1 d . . .
H10A H 0.8474 -0.3271 1.9675 0.031 Uiso 1 1 calc R . .
C11 C 0.8346(6) -0.1391(5) 1.8584(3) 0.0268(9) Uani 1 1 d . . .
C12 C 0.8157(7) -0.0766(5) 1.7614(3) 0.0333(11) Uani 1 1 d . . .
H12A H 0.8107 0.0220 1.7328 0.040 Uiso 1 1 calc R . .
C13 C 0.6855(6) 0.1955(5) 1.1459(3) 0.0250(9) Uani 1 1 d . . .
C14 C 0.8039(6) -0.5156(5) 1.8906(3) 0.0280(10) Uani 1 1 d . . .
C15 C 0.8572(5) -0.0532(5) 1.9183(3) 0.0239(9) Uani 1 1 d . . .
C16 C 0.8510(9) -0.1581(7) 1.5434(4) 0.0467(14) Uani 1 1 d . . .
O01 O 0.5005(5) 0.6517(4) 1.0708(2) 0.0383(8) Uani 1 1 d . . .
O02 O 0.5918(15) 0.2310(7) 0.5771(5) 0.137(4) Uani 1 1 d . . .
N01 N 0.6638(6) 0.6875(5) 1.1703(3) 0.0398(10) Uani 1 1 d . . .
N02 N 0.6845(15) 0.4198(12) 0.5788(9) 0.136(4) Uani 1 1 d . . .
C01 C 0.6126(8) 0.6029(7) 1.1393(3) 0.0406(12) Uani 1 1 d . . .
C02 C 0.7900(11) 0.6217(9) 1.2524(5) 0.072(2) Uani 1 1 d . . .
H02A H 0.8243 0.5131 1.2760 0.108 Uiso 1 1 calc R . .
H02B H 0.7398 0.6633 1.3005 0.108 Uiso 1 1 calc R . .
H02C H 0.8890 0.6456 1.2347 0.108 Uiso 1 1 calc R . .
C03 C 0.5999(8) 0.8529(7) 1.1258(5) 0.0567(16) Uani 1 1 d . . .
H03A H 0.5178 0.8847 1.0731 0.085 Uiso 1 1 calc R . .
H03B H 0.6945 0.8819 1.1046 0.085 Uiso 1 1 calc R . .
H03C H 0.5455 0.9009 1.1707 0.085 Uiso 1 1 calc R . .
C04 C 0.6857(18) 0.3129(16) 0.5386(9) 0.125(5) Uani 1 1 d . . .
H04A H 0.7482 0.2990 0.4879 0.150 Uiso 1 1 calc R . .
C05 C 0.7785(11) 0.5258(9) 0.5223(7) 0.085(3) Uani 1 1 d . . .
H05A H 0.8016 0.5119 0.4624 0.128 Uiso 1 1 calc R . .
H05B H 0.8850 0.4994 0.5576 0.128 Uiso 1 1 calc R . .
H05C H 0.7060 0.6303 0.5127 0.128 Uiso 1 1 calc R . .
C06 C 0.6297(13) 0.4074(12) 0.6712(5) 0.086(3) Uani 1 1 d . . .
H06A H 0.5758 0.3355 0.6891 0.129 Uiso 1 1 calc R . .
H06B H 0.5490 0.5052 0.6711 0.129 Uiso 1 1 calc R . .
H06C H 0.7278 0.3734 0.7154 0.129 Uiso 1 1 calc R . .
Zn2 Zn 0.5000 0.5000 1.0000 0.0268(2) Uani 1 2 d S . .
Zn1 Zn 0.81853(7) 0.21036(6) 0.95824(4) 0.02482(17) Uani 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
N1 0.089(4) 0.028(2) 0.018(2) 0.0058(18) -0.011(2) -0.030(2)
O2 0.0421(18) 0.0247(18) 0.0190(15) -0.0049(14) 0.0015(13) -0.0033(15)
O1 0.0432(18) 0.0199(16) 0.0224(16) -0.0050(14) 0.0046(14) -0.0082(14)
O3 0.066(2) 0.0181(17) 0.0306(18) -0.0047(14) 0.0002(16) -0.0191(17)
O4 0.0356(17) 0.0259(17) 0.0199(17) 0.0065(13) -0.0044(13) -0.0128(14)
O5 0.0416(18) 0.0178(16) 0.0298(17) -0.0098(14) -0.0032(14) -0.0106(14)
O6 0.0322(16) 0.0289(17) 0.0271(17) -0.0088(14) 0.0011(14) -0.0130(14)
O7 0.122(5) 0.042(3) 0.025(2) 0.0073(19) 0.003(2) -0.011(3)
C1 0.032(2) 0.029(2) 0.020(2) -0.0005(19) -0.0030(18) -0.013(2)
C2 0.070(4) 0.024(3) 0.025(3) -0.004(2) -0.004(2) -0.011(3)
C3 0.094(5) 0.024(3) 0.028(3) -0.005(2) -0.011(3) -0.009(3)
C4 0.057(3) 0.040(3) 0.019(2) 0.005(2) -0.008(2) -0.025(3)
C5 0.056(4) 0.070(5) 0.023(3) -0.002(3) 0.006(2) 0.004(3)
C6 0.049(3) 0.060(4) 0.019(3) 0.001(3) 0.003(2) 0.007(3)
C7 0.062(3) 0.026(3) 0.022(2) 0.000(2) -0.007(2) -0.022(2)
C8 0.057(3) 0.028(3) 0.024(2) -0.010(2) -0.002(2) -0.022(2)
C9 0.038(2) 0.017(2) 0.026(2) -0.0046(18) -0.0006(19) -0.0112(19)
C10 0.033(2) 0.022(2) 0.021(2) -0.0057(19) 0.0003(17) -0.0098(19)
C11 0.033(2) 0.016(2) 0.028(2) -0.0066(19) -0.0035(19) -0.0070(18)
C12 0.053(3) 0.020(2) 0.023(2) 0.0034(19) -0.011(2) -0.017(2)
C13 0.030(2) 0.024(2) 0.019(2) -0.0025(18) -0.0012(17) -0.0120(19)
C14 0.035(2) 0.018(2) 0.024(2) 0.0032(19) -0.0083(18) -0.0096(19)
C15 0.028(2) 0.022(2) 0.024(2) -0.0094(19) 0.0026(18) -0.0109(18)
C16 0.080(4) 0.037(3) 0.024(3) -0.002(2) -0.002(3) -0.030(3)
O01 0.051(2) 0.033(2) 0.0299(19) -0.0153(16) -0.0055(15) -0.0112(17)
O02 0.255(11) 0.050(4) 0.099(5) 0.001(3) -0.072(6) -0.065(5)
N01 0.043(2) 0.046(3) 0.035(2) -0.018(2) 0.0023(18) -0.018(2)
N02 0.134(9) 0.105(8) 0.171(11) -0.062(8) -0.004(8) -0.034(7)
C01 0.062(3) 0.041(3) 0.022(2) -0.011(2) 0.003(2) -0.024(3)
C02 0.084(5) 0.076(5) 0.058(4) -0.026(4) -0.018(4) -0.029(4)
C03 0.050(3) 0.046(4) 0.082(5) -0.033(3) 0.007(3) -0.018(3)
C04 0.164(13) 0.119(11) 0.091(8) -0.055(8) -0.017(8) -0.036(9)
C05 0.071(5) 0.049(4) 0.137(8) -0.032(5) -0.008(5) -0.022(4)
C06 0.122(7) 0.109(7) 0.044(4) -0.038(5) 0.009(4) -0.054(6)
Zn2 0.0367(4) 0.0183(4) 0.0162(3) -0.0043(3) -0.0011(3) -0.0021(3)
Zn1 0.0394(3) 0.0160(3) 0.0189(3) -0.0044(2) 0.0002(2) -0.0117(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
N1 C16 1.353(8) . ?
N1 C7 1.433(6) . ?
N1 H1A 0.8600 . ?
O2 C13 1.252(6) . ?
O2 Zn2 2.009(3) . ?
O1 C13 1.253(5) . ?
O1 Zn1 1.988(3) . ?
O3 C14 1.252(6) . ?
O3 Zn1 2.103(3) 1_546 ?
O4 C14 1.264(6) . ?
O4 Zn2 2.147(3) 1_546 ?
O4 Zn1 2.360(3) 1_546 ?
O5 C15 1.276(5) . ?
O5 Zn1 1.975(3) 1_556 ?
O6 C15 1.251(6) . ?
O6 Zn1 2.044(3) 2_758 ?
O7 C16 1.227(8) . ?
C1 C6 1.366(7) . ?
C1 C2 1.385(7) . ?
C1 C13 1.508(6) . ?
C2 C3 1.385(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.371(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.370(9) . ?
C4 C16 1.495(7) . ?
C5 C6 1.380(8) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.378(7) . ?
C7 C12 1.382(7) . ?
C8 C9 1.395(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.393(6) . ?
C9 C14 1.491(6) . ?
C10 C11 1.397(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(7) . ?
C11 C15 1.498(6) . ?
C12 H12A 0.9300 . ?
C14 Zn1 2.569(4) 1_546 ?
O01 C01 1.261(6) . ?
O01 Zn2 2.131(3) . ?
O02 C04 1.341(16) . ?
N01 C01 1.298(7) . ?
N01 C02 1.460(8) . ?
N01 C03 1.461(8) . ?
N02 C04 1.394(14) . ?
N02 C06 1.434(14) . ?
N02 C05 1.581(15) . ?
C02 H02A 0.9600 . ?
C02 H02B 0.9600 . ?
C02 H02C 0.9600 . ?
C03 H03A 0.9600 . ?
C03 H03B 0.9600 . ?
C03 H03C 0.9600 . ?
C04 H04A 0.9300 . ?
C05 H05A 0.9600 . ?
C05 H05B 0.9600 . ?
C05 H05C 0.9600 . ?
C06 H06A 0.9600 . ?
C06 H06B 0.9600 . ?
C06 H06C 0.9600 . ?
Zn2 O2 2.009(3) 2_667 ?
Zn2 O01 2.131(3) 2_667 ?
Zn2 O4 2.147(3) 1_564 ?
Zn2 O4 2.147(3) 2_658 ?
Zn1 O5 1.975(3) 1_554 ?
Zn1 O6 2.044(3) 2_758 ?
Zn1 O3 2.103(3) 1_564 ?
Zn1 O4 2.360(3) 1_564 ?
Zn1 C14 2.569(5) 1_564 ?

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
C16 N1 C7 125.2(5) . . ?
C16 N1 H1A 117.4 . . ?
C7 N1 H1A 117.4 . . ?
C13 O2 Zn2 131.1(3) . . ?
C13 O1 Zn1 132.9(3) . . ?
C14 O3 Zn1 96.6(3) . 1_546 ?
C14 O4 Zn2 119.5(3) . 1_546 ?
C14 O4 Zn1 84.5(3) . 1_546 ?
Zn2 O4 Zn1 95.97(12) 1_546 1_546 ?
C15 O5 Zn1 117.8(3) . 1_556 ?
C15 O6 Zn1 124.2(3) . 2_758 ?
C6 C1 C2 118.9(5) . . ?
C6 C1 C13 120.8(5) . . ?
C2 C1 C13 120.3(4) . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C4 C3 C2 122.0(6) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C5 C4 C3 117.6(5) . . ?
C5 C4 C16 124.3(5) . . ?
C3 C4 C16 118.1(5) . . ?
C4 C5 C6 121.4(6) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C1 C6 C5 120.6(6) . . ?
C1 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C8 C7 C12 120.3(4) . . ?
C8 C7 N1 121.8(4) . . ?
C12 C7 N1 117.9(4) . . ?
C7 C8 C9 119.7(4) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 C14 120.1(4) . . ?
C8 C9 C14 119.5(4) . . ?
C9 C10 C11 118.9(4) . . ?
C9 C10 H10A 120.6 . . ?
C11 C10 H10A 120.6 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 C15 120.6(4) . . ?
C10 C11 C15 119.1(4) . . ?
C11 C12 C7 120.4(4) . . ?
C11 C12 H12A 119.8 . . ?
C7 C12 H12A 119.8 . . ?
O2 C13 O1 126.7(4) . . ?
O2 C13 C1 116.4(4) . . ?
O1 C13 C1 116.9(4) . . ?
O3 C14 O4 120.3(4) . . ?
O3 C14 C9 120.4(4) . . ?
O4 C14 C9 119.3(4) . . ?
O3 C14 Zn1 54.4(2) . 1_546 ?
O4 C14 Zn1 66.1(2) . 1_546 ?
C9 C14 Zn1 172.4(4) . 1_546 ?
O6 C15 O5 124.5(4) . . ?
O6 C15 C11 119.1(4) . . ?
O5 C15 C11 116.4(4) . . ?
O7 C16 N1 122.6(5) . . ?
O7 C16 C4 121.3(5) . . ?
N1 C16 C4 116.1(5) . . ?
C01 O01 Zn2 118.5(3) . . ?
C01 N01 C02 121.5(5) . . ?
C01 N01 C03 122.6(5) . . ?
C02 N01 C03 115.9(5) . . ?
C04 N02 C06 119.3(11) . . ?
C04 N02 C05 113.5(12) . . ?
C06 N02 C05 126.2(9) . . ?
O01 C01 N01 125.1(5) . . ?
N01 C02 H02A 109.5 . . ?
N01 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
N01 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
N01 C03 H03A 109.5 . . ?
N01 C03 H03B 109.5 . . ?
H03A C03 H03B 109.5 . . ?
N01 C03 H03C 109.5 . . ?
H03A C03 H03C 109.5 . . ?
H03B C03 H03C 109.5 . . ?
O02 C04 N02 116.3(12) . . ?
O02 C04 H04A 121.9 . . ?
N02 C04 H04A 121.9 . . ?
N02 C05 H05A 109.5 . . ?
N02 C05 H05B 109.5 . . ?
H05A C05 H05B 109.5 . . ?
N02 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
N02 C06 H06A 109.5 . . ?
N02 C06 H06B 109.5 . . ?
H06A C06 H06B 109.5 . . ?
N02 C06 H06C 109.5 . . ?
H06A C06 H06C 109.5 . . ?
H06B C06 H06C 109.5 . . ?
O2 Zn2 O2 179.998(1) 2_667 . ?
O2 Zn2 O01 88.70(14) 2_667 2_667 ?
O2 Zn2 O01 91.30(14) . 2_667 ?
O2 Zn2 O01 91.30(14) 2_667 . ?
O2 Zn2 O01 88.70(14) . . ?
O01 Zn2 O01 179.999(1) 2_667 . ?
O2 Zn2 O4 90.56(13) 2_667 1_564 ?
O2 Zn2 O4 89.44(13) . 1_564 ?
O01 Zn2 O4 87.76(14) 2_667 1_564 ?
O01 Zn2 O4 92.24(14) . 1_564 ?
O2 Zn2 O4 89.44(13) 2_667 2_658 ?
O2 Zn2 O4 90.56(13) . 2_658 ?
O01 Zn2 O4 92.24(14) 2_667 2_658 ?
O01 Zn2 O4 87.76(14) . 2_658 ?
O4 Zn2 O4 180.000(1) 1_564 2_658 ?
O5 Zn1 O1 113.62(14) 1_554 . ?
O5 Zn1 O6 103.32(13) 1_554 2_758 ?
O1 Zn1 O6 91.56(14) . 2_758 ?
O5 Zn1 O3 95.84(14) 1_554 1_564 ?
O1 Zn1 O3 148.52(13) . 1_564 ?
O6 Zn1 O3 92.22(14) 2_758 1_564 ?
O5 Zn1 O4 149.53(12) 1_554 1_564 ?
O1 Zn1 O4 90.37(12) . 1_564 ?
O6 Zn1 O4 94.07(12) 2_758 1_564 ?
O3 Zn1 O4 58.19(12) 1_564 1_564 ?
O5 Zn1 C14 123.82(14) 1_554 1_564 ?
O1 Zn1 C14 119.67(14) . 1_564 ?
O6 Zn1 C14 92.03(14) 2_758 1_564 ?
O3 Zn1 C14 28.95(14) 1_564 1_564 ?
O4 Zn1 C14 29.32(13) 1_564 1_564 ?

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
C6 C1 C2 C3 -1.0(9) . . . . ?
C13 C1 C2 C3 178.0(5) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C2 C3 C4 C5 1.9(10) . . . . ?
C2 C3 C4 C16 -179.8(6) . . . . ?
C3 C4 C5 C6 -2.0(11) . . . . ?
C16 C4 C5 C6 179.7(7) . . . . ?
C2 C1 C6 C5 0.9(10) . . . . ?
C13 C1 C6 C5 -178.1(6) . . . . ?
C4 C5 C6 C1 0.7(12) . . . . ?
C16 N1 C7 C8 -39.4(9) . . . . ?
C16 N1 C7 C12 143.7(6) . . . . ?
C12 C7 C8 C9 1.5(8) . . . . ?
N1 C7 C8 C9 -175.3(5) . . . . ?
C7 C8 C9 C10 -3.7(8) . . . . ?
C7 C8 C9 C14 174.3(5) . . . . ?
C8 C9 C10 C11 2.9(7) . . . . ?
C14 C9 C10 C11 -175.2(4) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C9 C10 C11 C15 -178.9(4) . . . . ?
C10 C11 C12 C7 -2.6(8) . . . . ?
C15 C11 C12 C7 176.6(5) . . . . ?
C8 C7 C12 C11 1.7(8) . . . . ?
N1 C7 C12 C11 178.6(5) . . . . ?
Zn2 O2 C13 O1 -6.4(7) . . . . ?
Zn2 O2 C13 C1 172.7(3) . . . . ?
Zn1 O1 C13 O2 18.9(7) . . . . ?
Zn1 O1 C13 C1 -160.1(3) . . . . ?
C6 C1 C13 O2 1.9(7) . . . . ?
C2 C1 C13 O2 -177.1(5) . . . . ?
C6 C1 C13 O1 -178.9(5) . . . . ?
C2 C1 C13 O1 2.1(7) . . . . ?
Zn1 O3 C14 O4 -6.0(5) 1_546 . . . ?
Zn1 O3 C14 C9 173.4(4) 1_546 . . . ?
Zn2 O4 C14 O3 -88.5(5) 1_546 . . . ?
Zn1 O4 C14 O3 5.3(4) 1_546 . . . ?
Zn2 O4 C14 C9 92.2(4) 1_546 . . . ?
Zn1 O4 C14 C9 -174.0(4) 1_546 . . . ?
Zn2 O4 C14 Zn1 -93.8(2) 1_546 . . 1_546 ?
C10 C9 C14 O3 -161.6(4) . . . . ?
C8 C9 C14 O3 20.3(7) . . . . ?
C10 C9 C14 O4 17.8(7) . . . . ?
C8 C9 C14 O4 -160.3(5) . . . . ?
C10 C9 C14 Zn1 -117(2) . . . 1_546 ?
C8 C9 C14 Zn1 65(3) . . . 1_546 ?
Zn1 O6 C15 O5 -90.7(5) 2_758 . . . ?
Zn1 O6 C15 C11 90.8(4) 2_758 . . . ?
Zn1 O5 C15 O6 -1.6(6) 1_556 . . . ?
Zn1 O5 C15 C11 176.9(3) 1_556 . . . ?
C12 C11 C15 O6 -159.1(5) . . . . ?
C10 C11 C15 O6 20.1(6) . . . . ?
C12 C11 C15 O5 22.4(7) . . . . ?
C10 C11 C15 O5 -158.5(4) . . . . ?
C7 N1 C16 O7 -3.4(10) . . . . ?
C7 N1 C16 C4 177.0(5) . . . . ?
C5 C4 C16 O7 170.7(7) . . . . ?
C3 C4 C16 O7 -7.5(9) . . . . ?
C5 C4 C16 N1 -9.6(9) . . . . ?
C3 C4 C16 N1 172.2(6) . . . . ?
Zn2 O01 C01 N01 157.8(4) . . . . ?
C02 N01 C01 O01 177.7(6) . . . . ?
C03 N01 C01 O01 -2.4(9) . . . . ?
C06 N02 C04 O02 17.9(17) . . . . ?
C05 N02 C04 O02 -172.9(10) . . . . ?
C13 O2 Zn2 O2 69(21) . . . 2_667 ?
C13 O2 Zn2 O01 42.8(4) . . . 2_667 ?
C13 O2 Zn2 O01 -137.2(4) . . . . ?
C13 O2 Zn2 O4 -45.0(4) . . . 1_564 ?
C13 O2 Zn2 O4 135.0(4) . . . 2_658 ?
C01 O01 Zn2 O2 -145.2(4) . . . 2_667 ?
C01 O01 Zn2 O2 34.8(4) . . . . ?
C01 O01 Zn2 O01 -84(43) . . . 2_667 ?
C01 O01 Zn2 O4 -54.6(4) . . . 1_564 ?
C01 O01 Zn2 O4 125.4(4) . . . 2_658 ?
C13 O1 Zn1 O5 -139.0(4) . . . 1_554 ?
C13 O1 Zn1 O6 115.8(4) . . . 2_758 ?
C13 O1 Zn1 O3 19.0(6) . . . 1_564 ?
C13 O1 Zn1 O4 21.7(4) . . . 1_564 ?
C13 O1 Zn1 C14 22.6(5) . . . 1_564 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 940422'