# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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 
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#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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data_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 883004'
#TrackingRef '- 1.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            C19H18N2O7Zn
_chemical_formula_weight         451.75

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   P21/c

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

_cell_length_a                   7.6978(16)
_cell_length_b                   17.250(4)
_cell_length_c                   14.089(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.102(3)
_cell_angle_gamma                90.00
_cell_volume                     1868.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2771
_cell_measurement_theta_min      2.651
_cell_measurement_theta_max      24.857

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7918
_exptl_absorpt_correction_T_max  0.8117
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9363
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3337
_reflns_number_gt                2590
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_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^)+(0.0717P)^2^+1.5561P] 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         3337
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_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 0.41149(5) 0.62629(2) 0.29507(3) 0.03583(18) Uani 1 1 d . . .
O1 O 0.3457(4) 0.73492(16) 0.2995(2) 0.0510(7) Uani 1 1 d . . .
O2 O 0.2867(4) 0.72285(18) 0.1456(2) 0.0620(8) Uani 1 1 d . . .
O3 O 0.0426(3) 0.60205(17) 0.3560(2) 0.0491(7) Uani 1 1 d . . .
O4 O 0.2419(3) 0.54539(16) 0.2714(2) 0.0485(7) Uani 1 1 d . . .
N1 N 0.5966(4) 0.60033(19) 0.2053(2) 0.0354(7) Uani 1 1 d . . .
N2 N 0.4994(4) 0.61632(17) 0.4353(2) 0.0382(7) Uani 1 1 d . . .
C1 C 0.6594(5) 0.6351(2) 0.4706(3) 0.0450(10) Uani 1 1 d . . .
H1 H 0.7471 0.6429 0.4288 0.054 Uiso 1 1 calc R . .
C2 C 0.6980(5) 0.6433(3) 0.5669(3) 0.0499(11) Uani 1 1 d . . .
H2 H 0.8105 0.6559 0.5891 0.060 Uiso 1 1 calc R . .
C3 C 0.5705(5) 0.6328(2) 0.6296(3) 0.0462(10) Uani 1 1 d . . .
H3 H 0.5951 0.6386 0.6946 0.055 Uiso 1 1 calc R . .
C4 C 0.4045(5) 0.6133(2) 0.5952(3) 0.0356(8) Uani 1 1 d . . .
C5 C 0.3783(5) 0.6044(2) 0.4983(3) 0.0386(9) Uani 1 1 d . . .
H5 H 0.2684 0.5891 0.4750 0.046 Uiso 1 1 calc R . .
C6 C 0.2542(5) 0.6025(2) 0.6557(3) 0.0351(8) Uani 1 1 d . . .
C7 C 0.2057(5) 0.6610(2) 0.7194(2) 0.0361(8) Uani 1 1 d . . .
C8 C 0.0666(5) 0.6486(2) 0.7755(3) 0.0424(9) Uani 1 1 d . . .
H8 H 0.0381 0.6861 0.8195 0.051 Uiso 1 1 calc R . .
C9 C 0.7336(5) 0.6450(2) 0.1914(3) 0.0438(9) Uani 1 1 d . . .
H9 H 0.7442 0.6915 0.2246 0.053 Uiso 1 1 calc R . .
C10 C 0.8608(6) 0.6257(2) 0.1305(3) 0.0471(10) Uani 1 1 d . . .
H10 H 0.9541 0.6590 0.1232 0.057 Uiso 1 1 calc R . .
C11 C 0.8497(5) 0.5568(2) 0.0801(3) 0.0419(9) Uani 1 1 d . . .
C12 C 0.7041(5) 0.5111(2) 0.0920(3) 0.0449(9) Uani 1 1 d . . .
H12 H 0.6886 0.4652 0.0579 0.054 Uiso 1 1 calc R . .
C13 C 0.5830(5) 0.5340(2) 0.1543(3) 0.0418(9) Uani 1 1 d . . .
H13 H 0.4869 0.5024 0.1618 0.050 Uiso 1 1 calc R . .
C14 C 0.9904(5) 0.5338(2) 0.0195(3) 0.0464(10) Uani 1 1 d . . .
H14 H 1.0737 0.5712 0.0078 0.056 Uiso 1 1 calc R . .
C15 C 0.0952(5) 0.5472(2) 0.3096(3) 0.0384(9) Uani 1 1 d . . .
C16 C -0.0122(5) 0.4754(2) 0.2959(2) 0.0357(8) Uani 1 1 d . . .
C17 C -0.1567(4) 0.4650(2) 0.3501(3) 0.0355(8) Uani 1 1 d . . .
H17 H -0.1883 0.5042 0.3911 0.043 Uiso 1 1 calc R . .
C18 C 0.0308(5) 0.4184(2) 0.2327(3) 0.0402(9) Uani 1 1 d . . .
H18 H 0.1258 0.4252 0.1955 0.048 Uiso 1 1 calc R . .
C20 C 0.2871(5) 0.7604(2) 0.2196(3) 0.0415(9) Uani 1 1 d . . .
O1W O 0.7229(8) 0.6918(4) -0.1193(4) 0.163(3) Uani 1 1 d . . .
H1W1 H 0.6326 0.6678 -0.1031 0.244 Uiso 1 1 d R . .
H1W2 H 0.8119 0.7123 -0.0913 0.244 Uiso 1 1 d R . .
O2W O 0.0357(6) 0.7363(2) 0.4799(3) 0.0950(12) Uani 1 1 d . . .
H2W1 H 0.1058 0.7480 0.5264 0.143 Uiso 1 1 d R . .
H2W2 H 0.0373 0.6971 0.4434 0.143 Uiso 1 1 d R . .
O3W O 0.4109(7) 0.6700(3) -0.0294(3) 0.1082(15) Uani 1 1 d . . .
H3W1 H 0.3546 0.6981 -0.0699 0.162 Uiso 1 1 d R . .
H3W2 H 0.3612 0.6791 0.0219 0.162 Uiso 1 1 d 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 0.0381(3) 0.0341(3) 0.0362(3) -0.00107(18) 0.01035(18) 0.00115(17)
O1 0.0662(19) 0.0401(17) 0.0461(17) 0.0041(13) -0.0024(14) 0.0091(14)
O2 0.085(2) 0.0505(19) 0.0509(19) -0.0097(15) 0.0051(16) 0.0130(16)
O3 0.0440(16) 0.0438(17) 0.0595(19) -0.0110(14) 0.0024(13) -0.0057(13)
O4 0.0430(15) 0.0461(17) 0.0575(18) -0.0033(13) 0.0143(13) -0.0086(12)
N1 0.0333(16) 0.0379(17) 0.0356(17) 0.0019(14) 0.0087(13) 0.0024(13)
N2 0.0392(17) 0.0363(18) 0.0398(18) 0.0006(13) 0.0081(14) 0.0030(13)
C1 0.037(2) 0.045(2) 0.054(3) 0.0040(18) 0.0098(18) 0.0041(17)
C2 0.034(2) 0.066(3) 0.049(3) 0.004(2) -0.0022(18) -0.0018(19)
C3 0.044(2) 0.057(3) 0.038(2) 0.0046(18) -0.0020(17) -0.0016(18)
C4 0.0374(19) 0.030(2) 0.039(2) -0.0006(15) 0.0009(16) 0.0006(15)
C5 0.036(2) 0.041(2) 0.039(2) -0.0026(17) 0.0039(16) -0.0041(16)
C6 0.0373(19) 0.037(2) 0.0313(19) 0.0022(16) 0.0018(15) -0.0010(16)
C7 0.043(2) 0.035(2) 0.0306(19) -0.0003(16) 0.0022(15) -0.0032(16)
C8 0.051(2) 0.042(2) 0.035(2) -0.0062(17) 0.0083(17) -0.0029(18)
C9 0.048(2) 0.041(2) 0.044(2) -0.0012(18) 0.0145(18) 0.0005(18)
C10 0.047(2) 0.047(3) 0.048(2) 0.0076(19) 0.0145(19) -0.0010(18)
C11 0.041(2) 0.051(3) 0.034(2) 0.0069(18) 0.0090(16) 0.0087(18)
C12 0.048(2) 0.046(2) 0.042(2) -0.0069(18) 0.0105(18) 0.0029(18)
C13 0.037(2) 0.046(2) 0.043(2) -0.0007(18) 0.0073(16) -0.0009(17)
C14 0.046(2) 0.057(3) 0.037(2) 0.0051(18) 0.0126(17) 0.007(2)
C15 0.040(2) 0.039(2) 0.036(2) 0.0034(17) 0.0004(16) -0.0031(16)
C16 0.0365(19) 0.039(2) 0.0314(19) 0.0014(16) -0.0015(15) -0.0026(16)
C17 0.0361(19) 0.036(2) 0.034(2) -0.0027(16) 0.0031(15) 0.0020(16)
C18 0.041(2) 0.044(2) 0.036(2) 0.0001(17) 0.0069(16) -0.0034(17)
C20 0.045(2) 0.042(2) 0.038(2) 0.0021(18) 0.0045(17) -0.0009(17)
O1W 0.134(5) 0.216(7) 0.141(5) -0.053(5) 0.035(4) 0.018(5)
O2W 0.096(3) 0.095(3) 0.095(3) -0.010(2) 0.015(2) 0.009(2)
O3W 0.160(5) 0.094(3) 0.071(3) 0.001(2) 0.006(3) -0.005(3)

_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 O4 1.928(3) . ?
Zn1 O1 1.943(3) . ?
Zn1 N1 2.007(3) . ?
Zn1 N2 2.061(3) . ?
O1 C20 1.268(4) . ?
O2 C20 1.226(5) . ?
O3 C15 1.231(5) . ?
O4 C15 1.277(4) . ?
N1 C9 1.329(5) . ?
N1 C13 1.352(5) . ?
N2 C5 1.337(5) . ?
N2 C1 1.343(5) . ?
C1 C2 1.380(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 C6 1.486(5) . ?
C5 H5 0.9300 . ?
C6 C17 1.385(5) 3_566 ?
C6 C7 1.415(5) . ?
C7 C8 1.381(5) . ?
C7 C20 1.494(5) 4_576 ?
C8 C18 1.379(6) 3_566 ?
C8 H8 0.9300 . ?
C9 C10 1.377(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(6) . ?
C11 C14 1.470(5) . ?
C12 C13 1.373(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C14 1.300(8) 3_765 ?
C14 H14 0.9300 . ?
C15 C16 1.495(5) . ?
C16 C18 1.379(5) . ?
C16 C17 1.395(5) . ?
C17 C6 1.385(5) 3_566 ?
C17 H17 0.9300 . ?
C18 C8 1.379(6) 3_566 ?
C18 H18 0.9300 . ?
C20 C7 1.494(5) 4_575 ?
O1W H1W1 0.8500 . ?
O1W H1W2 0.8500 . ?
O2W H2W1 0.8500 . ?
O2W H2W2 0.8500 . ?
O3W H3W1 0.8501 . ?
O3W H3W2 0.8500 . ?

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
O4 Zn1 O1 121.89(12) . . ?
O4 Zn1 N1 103.12(12) . . ?
O1 Zn1 N1 115.50(13) . . ?
O4 Zn1 N2 106.83(12) . . ?
O1 Zn1 N2 97.04(12) . . ?
N1 Zn1 N2 112.23(12) . . ?
C20 O1 Zn1 112.7(3) . . ?
C15 O4 Zn1 121.1(3) . . ?
C9 N1 C13 116.9(3) . . ?
C9 N1 Zn1 124.0(3) . . ?
C13 N1 Zn1 119.1(2) . . ?
C5 N2 C1 116.7(3) . . ?
C5 N2 Zn1 116.4(3) . . ?
C1 N2 Zn1 125.6(3) . . ?
N2 C1 C2 122.2(4) . . ?
N2 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 117.2(4) . . ?
C5 C4 C6 118.6(3) . . ?
C3 C4 C6 124.2(4) . . ?
N2 C5 C4 124.8(3) . . ?
N2 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C17 C6 C7 118.5(3) 3_566 . ?
C17 C6 C4 120.5(3) 3_566 . ?
C7 C6 C4 121.0(3) . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 C20 118.5(3) . 4_576 ?
C6 C7 C20 121.6(3) . 4_576 ?
C18 C8 C7 121.1(4) 3_566 . ?
C18 C8 H8 119.5 3_566 . ?
C7 C8 H8 119.5 . . ?
N1 C9 C10 123.3(4) . . ?
N1 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 117.0(4) . . ?
C10 C11 C14 120.1(4) . . ?
C12 C11 C14 122.9(4) . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C13 C12 123.2(4) . . ?
N1 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C14 C14 C11 126.2(5) 3_765 . ?
C14 C14 H14 116.9 3_765 . ?
C11 C14 H14 116.9 . . ?
O3 C15 O4 124.5(4) . . ?
O3 C15 C16 120.6(3) . . ?
O4 C15 C16 114.9(3) . . ?
C18 C16 C17 119.2(3) . . ?
C18 C16 C15 121.5(3) . . ?
C17 C16 C15 119.2(3) . . ?
C6 C17 C16 121.4(3) 3_566 . ?
C6 C17 H17 119.3 3_566 . ?
C16 C17 H17 119.3 . . ?
C16 C18 C8 120.2(4) . 3_566 ?
C16 C18 H18 119.9 . . ?
C8 C18 H18 119.9 3_566 . ?
O2 C20 O1 123.7(4) . . ?
O2 C20 C7 119.8(4) . 4_575 ?
O1 C20 C7 116.4(3) . 4_575 ?
H1W1 O1W H1W2 136.8 . . ?
H2W1 O2W H2W2 128.6 . . ?
H3W1 O3W H3W2 103.3 . . ?

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 C20 -66.5(3) . . . . ?
N1 Zn1 O1 C20 59.8(3) . . . . ?
N2 Zn1 O1 C20 178.6(3) . . . . ?
O1 Zn1 O4 C15 -41.2(3) . . . . ?
N1 Zn1 O4 C15 -173.0(3) . . . . ?
N2 Zn1 O4 C15 68.6(3) . . . . ?
O4 Zn1 N1 C9 174.0(3) . . . . ?
O1 Zn1 N1 C9 38.6(3) . . . . ?
N2 Zn1 N1 C9 -71.4(3) . . . . ?
O4 Zn1 N1 C13 -5.4(3) . . . . ?
O1 Zn1 N1 C13 -140.8(3) . . . . ?
N2 Zn1 N1 C13 109.3(3) . . . . ?
O4 Zn1 N2 C5 -44.2(3) . . . . ?
O1 Zn1 N2 C5 82.2(3) . . . . ?
N1 Zn1 N2 C5 -156.5(3) . . . . ?
O4 Zn1 N2 C1 149.3(3) . . . . ?
O1 Zn1 N2 C1 -84.3(3) . . . . ?
N1 Zn1 N2 C1 37.0(3) . . . . ?
C5 N2 C1 C2 -1.1(5) . . . . ?
Zn1 N2 C1 C2 165.4(3) . . . . ?
N2 C1 C2 C3 -0.6(6) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C2 C3 C4 C6 -178.2(4) . . . . ?
C1 N2 C5 C4 2.9(6) . . . . ?
Zn1 N2 C5 C4 -164.8(3) . . . . ?
C3 C4 C5 N2 -2.9(6) . . . . ?
C6 C4 C5 N2 176.4(3) . . . . ?
C5 C4 C6 C17 54.0(5) . . . 3_566 ?
C3 C4 C6 C17 -126.7(4) . . . 3_566 ?
C5 C4 C6 C7 -125.1(4) . . . . ?
C3 C4 C6 C7 54.1(5) . . . . ?
C17 C6 C7 C8 1.6(5) 3_566 . . . ?
C4 C6 C7 C8 -179.2(3) . . . . ?
C17 C6 C7 C20 -170.8(3) 3_566 . . 4_576 ?
C4 C6 C7 C20 8.3(5) . . . 4_576 ?
C6 C7 C8 C18 -3.0(6) . . . 3_566 ?
C20 C7 C8 C18 169.7(4) 4_576 . . 3_566 ?
C13 N1 C9 C10 -1.6(6) . . . . ?
Zn1 N1 C9 C10 179.1(3) . . . . ?
N1 C9 C10 C11 -0.1(7) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C9 C10 C11 C14 -176.3(4) . . . . ?
C10 C11 C12 C13 -2.3(6) . . . . ?
C14 C11 C12 C13 176.0(4) . . . . ?
C9 N1 C13 C12 1.3(6) . . . . ?
Zn1 N1 C13 C12 -179.3(3) . . . . ?
C11 C12 C13 N1 0.6(6) . . . . ?
C10 C11 C14 C14 168.6(5) . . . 3_765 ?
C12 C11 C14 C14 -9.6(8) . . . 3_765 ?
Zn1 O4 C15 O3 7.1(5) . . . . ?
Zn1 O4 C15 C16 -171.8(2) . . . . ?
O3 C15 C16 C18 169.9(4) . . . . ?
O4 C15 C16 C18 -11.2(5) . . . . ?
O3 C15 C16 C17 -11.9(5) . . . . ?
O4 C15 C16 C17 167.0(3) . . . . ?
C18 C16 C17 C6 2.3(5) . . . 3_566 ?
C15 C16 C17 C6 -176.0(3) . . . 3_566 ?
C17 C16 C18 C8 -1.0(6) . . . 3_566 ?
C15 C16 C18 C8 177.3(3) . . . 3_566 ?
Zn1 O1 C20 O2 -6.3(5) . . . . ?
Zn1 O1 C20 C7 170.1(3) . . . 4_575 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.081


data_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 883005'
#TrackingRef '- 2.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            C19.5H15N2O5Zn
_chemical_formula_weight         422.74

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   P2/c

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

_cell_length_a                   12.8165(15)
_cell_length_b                   8.8463(10)
_cell_length_c                   16.940(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.310(2)
_cell_angle_gamma                90.00
_cell_volume                     1876.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1098
_cell_measurement_theta_min      2.461
_cell_measurement_theta_max      17.724

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7752
_exptl_absorpt_correction_T_max  0.8556
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9854
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3675
_reflns_number_gt                2493
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_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^)+(0.0548P)^2^+3.3887P] 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         3675
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_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 0.21146(5) 0.63293(7) 0.40352(4) 0.0383(2) Uani 1 1 d . . .
O1 O 0.2050(3) 0.6863(5) 0.2913(2) 0.0512(11) Uani 1 1 d . . .
O2 O 0.3743(4) 0.7455(6) 0.3276(3) 0.0864(17) Uani 1 1 d . . .
O3 O 0.2715(4) 1.2599(5) 0.0069(3) 0.0585(12) Uani 1 1 d . . .
O4 O 0.1698(4) 1.0924(5) -0.0673(3) 0.0703(14) Uani 1 1 d . . .
N1 N -0.0532(4) 0.5738(5) 0.1042(3) 0.0431(12) Uani 1 1 d . . .
N3 N 0.2943(4) 0.4350(5) 0.4261(3) 0.0402(11) Uani 1 1 d . . .
C1 C -0.0165(5) 0.4333(7) 0.1086(4) 0.0543(17) Uani 1 1 d . . .
H1A H -0.0648 0.3536 0.1039 0.065 Uiso 1 1 calc R . .
C2 C 0.0918(6) 0.4015(7) 0.1200(4) 0.0607(18) Uani 1 1 d . . .
H2A H 0.1149 0.3016 0.1219 0.073 Uiso 1 1 calc R . .
C3 C 0.1645(5) 0.5164(6) 0.1284(4) 0.0504(16) Uani 1 1 d . . .
H3A H 0.2372 0.4957 0.1369 0.061 Uiso 1 1 calc R . .
C4 C 0.1283(4) 0.6639(6) 0.1241(3) 0.0391(13) Uani 1 1 d . . .
C5 C 0.0200(4) 0.6861(6) 0.1122(3) 0.0421(14) Uani 1 1 d . . .
H5A H -0.0047 0.7852 0.1095 0.051 Uiso 1 1 calc R . .
C6 C 0.1999(4) 0.7979(6) 0.1308(3) 0.0366(12) Uani 1 1 d . . .
C7 C 0.2794(4) 0.8295(6) 0.1997(3) 0.0407(14) Uani 1 1 d . . .
C8 C 0.3452(4) 0.9548(7) 0.1994(4) 0.0474(15) Uani 1 1 d . . .
H8A H 0.4005 0.9723 0.2438 0.057 Uiso 1 1 calc R . .
C9 C 0.3303(5) 1.0535(7) 0.1350(4) 0.0498(15) Uani 1 1 d . . .
H9A H 0.3738 1.1381 0.1367 0.060 Uiso 1 1 calc R . .
C10 C 0.2504(4) 1.0254(6) 0.0680(4) 0.0418(14) Uani 1 1 d . . .
C11 C 0.1872(4) 0.8968(6) 0.0652(3) 0.0412(13) Uani 1 1 d . . .
H11A H 0.1356 0.8764 0.0188 0.049 Uiso 1 1 calc R . .
C12 C 0.2890(5) 0.7450(7) 0.2796(4) 0.0466(15) Uani 1 1 d . . .
C13 C 0.2291(5) 1.1344(8) -0.0034(4) 0.0498(15) Uani 1 1 d . . .
C18 C 0.3679(4) 0.4150(6) 0.4937(4) 0.0464(15) Uani 1 1 d . . .
H18A H 0.3809 0.4930 0.5313 0.056 Uiso 1 1 calc R . .
C17 C 0.4260(5) 0.2815(7) 0.5103(4) 0.0512(16) Uani 1 1 d . . .
H17A H 0.4768 0.2716 0.5581 0.061 Uiso 1 1 calc R . .
C16 C 0.4082(5) 0.1643(6) 0.4557(4) 0.0458(15) Uani 1 1 d . . .
C15 C 0.3311(5) 0.1849(7) 0.3865(4) 0.0563(17) Uani 1 1 d . . .
H15A H 0.3152 0.1073 0.3488 0.068 Uiso 1 1 calc R . .
C14 C 0.2770(5) 0.3217(7) 0.3730(4) 0.0553(17) Uani 1 1 d . . .
H14A H 0.2268 0.3348 0.3250 0.066 Uiso 1 1 calc R . .
C19 C 0.4637(4) 0.0168(7) 0.4682(4) 0.0510(16) Uani 1 1 d . . .
H19A H 0.4454 -0.0563 0.4282 0.061 Uiso 1 1 calc R . .
O6 O 0.4758(15) 0.4696(19) 0.2136(12) 0.185(10) Uani 0.50 1 d P . .
O5 O 0.0568(15) 0.1036(14) 0.3185(12) 0.179(9) Uani 0.50 1 d P . .
C20 C 0.0000 0.035(2) 0.2500 0.165(8) Uani 1 2 d S . .

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 0.0426(4) 0.0334(4) 0.0380(4) 0.0045(3) 0.0068(3) 0.0108(3)
O1 0.055(3) 0.058(3) 0.042(3) 0.010(2) 0.011(2) -0.001(2)
O2 0.074(3) 0.112(4) 0.060(3) 0.029(3) -0.016(3) -0.018(3)
O3 0.074(3) 0.046(3) 0.060(3) 0.010(2) 0.024(2) -0.002(2)
O4 0.075(3) 0.068(3) 0.064(3) 0.023(3) 0.005(3) 0.007(3)
N1 0.049(3) 0.034(3) 0.047(3) -0.008(2) 0.012(2) -0.008(2)
N3 0.044(3) 0.036(3) 0.040(3) 0.003(2) 0.005(2) 0.011(2)
C1 0.063(4) 0.035(3) 0.068(5) -0.011(3) 0.021(3) -0.017(3)
C2 0.069(5) 0.040(4) 0.075(5) -0.008(3) 0.020(4) 0.000(3)
C3 0.049(4) 0.040(3) 0.061(4) -0.002(3) 0.007(3) 0.002(3)
C4 0.042(3) 0.042(3) 0.032(3) -0.002(2) 0.004(2) -0.005(3)
C5 0.047(3) 0.034(3) 0.042(3) -0.003(3) 0.001(3) -0.005(3)
C6 0.037(3) 0.036(3) 0.038(3) 0.001(2) 0.011(2) 0.001(2)
C7 0.040(3) 0.043(3) 0.038(3) 0.003(3) 0.007(3) 0.002(3)
C8 0.039(3) 0.053(4) 0.048(4) -0.001(3) 0.004(3) -0.010(3)
C9 0.052(4) 0.046(4) 0.054(4) 0.000(3) 0.015(3) -0.009(3)
C10 0.044(3) 0.038(3) 0.045(4) 0.004(3) 0.013(3) 0.004(3)
C11 0.042(3) 0.041(3) 0.037(3) 0.002(3) 0.001(2) -0.002(3)
C12 0.050(4) 0.044(3) 0.043(4) -0.002(3) 0.003(3) 0.001(3)
C13 0.048(4) 0.052(4) 0.053(4) 0.010(3) 0.019(3) 0.010(3)
C18 0.048(3) 0.032(3) 0.054(4) -0.002(3) 0.000(3) 0.007(3)
C17 0.046(4) 0.045(4) 0.057(4) 0.008(3) -0.003(3) 0.013(3)
C16 0.042(3) 0.033(3) 0.066(4) 0.006(3) 0.018(3) 0.008(3)
C15 0.067(4) 0.043(4) 0.058(4) -0.007(3) 0.012(3) 0.011(3)
C14 0.065(4) 0.047(4) 0.050(4) -0.004(3) 0.002(3) 0.021(3)
C19 0.043(4) 0.040(3) 0.071(5) 0.000(3) 0.014(3) 0.008(3)
O6 0.121(16) 0.200(15) 0.24(3) -0.130(16) 0.045(15) -0.080(14)
O5 0.225(18) 0.060(8) 0.198(19) -0.027(9) -0.078(14) 0.021(10)
C20 0.25(2) 0.101(13) 0.120(17) 0.000 -0.015(15) 0.000

_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 1.943(4) . ?
Zn1 O3 1.996(4) 4_576 ?
Zn1 N3 2.042(4) . ?
Zn1 N1 2.071(5) 2 ?
Zn1 C13 2.573(6) 4_576 ?
O1 C12 1.248(7) . ?
O2 C12 1.215(7) . ?
O3 C13 1.232(7) . ?
O3 Zn1 1.996(4) 4_575 ?
O4 C13 1.239(8) . ?
N1 C1 1.325(7) . ?
N1 C5 1.353(7) . ?
N1 Zn1 2.071(5) 2 ?
N3 C18 1.330(7) . ?
N3 C14 1.334(7) . ?
C1 C2 1.390(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.366(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(7) . ?
C4 C6 1.488(7) . ?
C5 H5A 0.9300 . ?
C6 C11 1.397(7) . ?
C6 C7 1.405(7) . ?
C7 C8 1.394(7) . ?
C7 C12 1.528(8) . ?
C8 C9 1.379(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.380(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.391(7) . ?
C10 C13 1.525(8) . ?
C11 H11A 0.9300 . ?
C13 Zn1 2.573(6) 4_575 ?
C18 C17 1.392(7) . ?
C18 H18A 0.9300 . ?
C17 C16 1.375(8) . ?
C17 H17A 0.9300 . ?
C16 C15 1.375(9) . ?
C16 C19 1.480(7) . ?
C15 C14 1.389(8) . ?
C15 H15A 0.9300 . ?
C14 H14A 0.9300 . ?
C19 C19 1.298(12) 3_656 ?
C19 H19A 0.9300 . ?
O6 O6 1.26(3) 2_655 ?
O5 C20 1.371(15) . ?
C20 O5 1.371(15) 2 ?

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 O3 132.15(18) . 4_576 ?
O1 Zn1 N3 107.67(18) . . ?
O3 Zn1 N3 98.93(19) 4_576 . ?
O1 Zn1 N1 99.37(18) . 2 ?
O3 Zn1 N1 111.36(18) 4_576 2 ?
N3 Zn1 N1 104.98(18) . 2 ?
O1 Zn1 C13 112.6(2) . 4_576 ?
O3 Zn1 C13 27.78(19) 4_576 4_576 ?
N3 Zn1 C13 126.7(2) . 4_576 ?
N1 Zn1 C13 101.41(19) 2 4_576 ?
C12 O1 Zn1 113.5(4) . . ?
C13 O3 Zn1 103.2(4) . 4_575 ?
C1 N1 C5 116.9(5) . . ?
C1 N1 Zn1 124.9(4) . 2 ?
C5 N1 Zn1 118.0(4) . 2 ?
C18 N3 C14 117.8(5) . . ?
C18 N3 Zn1 121.3(4) . . ?
C14 N3 Zn1 120.9(4) . . ?
N1 C1 C2 122.0(6) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 118.9(6) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 C6 119.0(5) . . ?
C3 C4 C6 123.6(5) . . ?
N1 C5 C4 124.6(5) . . ?
N1 C5 H5A 117.7 . . ?
C4 C5 H5A 117.7 . . ?
C11 C6 C7 118.5(5) . . ?
C11 C6 C4 118.2(5) . . ?
C7 C6 C4 123.3(5) . . ?
C8 C7 C6 119.2(5) . . ?
C8 C7 C12 117.2(5) . . ?
C6 C7 C12 123.1(5) . . ?
C9 C8 C7 121.6(5) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C8 C9 C10 119.4(6) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 C13 121.0(5) . . ?
C11 C10 C13 119.0(5) . . ?
C10 C11 C6 121.1(5) . . ?
C10 C11 H11A 119.5 . . ?
C6 C11 H11A 119.5 . . ?
O2 C12 O1 125.4(6) . . ?
O2 C12 C7 118.8(6) . . ?
O1 C12 C7 115.8(5) . . ?
O3 C13 O4 124.3(6) . . ?
O3 C13 C10 117.3(6) . . ?
O4 C13 C10 118.4(6) . . ?
O3 C13 Zn1 49.1(3) . 4_575 ?
O4 C13 Zn1 75.4(4) . 4_575 ?
C10 C13 Zn1 165.7(5) . 4_575 ?
N3 C18 C17 122.4(5) . . ?
N3 C18 H18A 118.8 . . ?
C17 C18 H18A 118.8 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C15 C16 C17 117.3(5) . . ?
C15 C16 C19 118.4(6) . . ?
C17 C16 C19 124.2(6) . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
N3 C14 C15 122.6(6) . . ?
N3 C14 H14A 118.7 . . ?
C15 C14 H14A 118.7 . . ?
C19 C19 C16 123.9(8) 3_656 . ?
C19 C19 H19A 118.0 3_656 . ?
C16 C19 H19A 118.0 . . ?
O5 C20 O5 127.9(19) . 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
O3 Zn1 O1 C12 41.5(5) 4_576 . . . ?
N3 Zn1 O1 C12 -79.1(4) . . . . ?
N1 Zn1 O1 C12 171.8(4) 2 . . . ?
C13 Zn1 O1 C12 65.2(4) 4_576 . . . ?
O1 Zn1 N3 C18 136.6(4) . . . . ?
O3 Zn1 N3 C18 -3.2(5) 4_576 . . . ?
N1 Zn1 N3 C18 -118.2(4) 2 . . . ?
C13 Zn1 N3 C18 -1.2(5) 4_576 . . . ?
O1 Zn1 N3 C14 -42.9(5) . . . . ?
O3 Zn1 N3 C14 177.4(5) 4_576 . . . ?
N1 Zn1 N3 C14 62.3(5) 2 . . . ?
C13 Zn1 N3 C14 179.4(4) 4_576 . . . ?
C5 N1 C1 C2 -0.7(9) . . . . ?
Zn1 N1 C1 C2 -174.9(5) 2 . . . ?
N1 C1 C2 C3 1.0(10) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C2 C3 C4 C6 -178.8(6) . . . . ?
C1 N1 C5 C4 0.3(8) . . . . ?
Zn1 N1 C5 C4 174.9(4) 2 . . . ?
C3 C4 C5 N1 -0.3(9) . . . . ?
C6 C4 C5 N1 179.2(5) . . . . ?
C5 C4 C6 C11 -60.7(7) . . . . ?
C3 C4 C6 C11 118.8(6) . . . . ?
C5 C4 C6 C7 119.4(6) . . . . ?
C3 C4 C6 C7 -61.1(8) . . . . ?
C11 C6 C7 C8 -2.2(8) . . . . ?
C4 C6 C7 C8 177.7(5) . . . . ?
C11 C6 C7 C12 169.8(5) . . . . ?
C4 C6 C7 C12 -10.3(8) . . . . ?
C6 C7 C8 C9 3.8(9) . . . . ?
C12 C7 C8 C9 -168.7(5) . . . . ?
C7 C8 C9 C10 -2.0(9) . . . . ?
C8 C9 C10 C11 -1.4(9) . . . . ?
C8 C9 C10 C13 178.1(5) . . . . ?
C9 C10 C11 C6 2.9(8) . . . . ?
C13 C10 C11 C6 -176.6(5) . . . . ?
C7 C6 C11 C10 -1.1(8) . . . . ?
C4 C6 C11 C10 179.0(5) . . . . ?
Zn1 O1 C12 O2 13.3(8) . . . . ?
Zn1 O1 C12 C7 -163.2(4) . . . . ?
C8 C7 C12 O2 -29.3(8) . . . . ?
C6 C7 C12 O2 158.6(6) . . . . ?
C8 C7 C12 O1 147.5(5) . . . . ?
C6 C7 C12 O1 -24.6(8) . . . . ?
Zn1 O3 C13 O4 4.1(7) 4_575 . . . ?
Zn1 O3 C13 C10 -174.9(4) 4_575 . . . ?
C9 C10 C13 O3 -13.2(8) . . . . ?
C11 C10 C13 O3 166.3(5) . . . . ?
C9 C10 C13 O4 167.8(6) . . . . ?
C11 C10 C13 O4 -12.8(8) . . . . ?
C9 C10 C13 Zn1 -28.9(19) . . . 4_575 ?
C11 C10 C13 Zn1 150.6(14) . . . 4_575 ?
C14 N3 C18 C17 -0.1(9) . . . . ?
Zn1 N3 C18 C17 -179.5(4) . . . . ?
N3 C18 C17 C16 -0.1(9) . . . . ?
C18 C17 C16 C15 -0.8(9) . . . . ?
C18 C17 C16 C19 -178.5(5) . . . . ?
C17 C16 C15 C14 1.8(10) . . . . ?
C19 C16 C15 C14 179.7(6) . . . . ?
C18 N3 C14 C15 1.2(9) . . . . ?
Zn1 N3 C14 C15 -179.4(5) . . . . ?
C16 C15 C14 N3 -2.1(10) . . . . ?
C15 C16 C19 C19 -178.7(8) . . . 3_656 ?
C17 C16 C19 C19 -1.0(12) . . . 3_656 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.096