# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DG1
_database_code_depnum_ccdc_archive 'CCDC 1043965'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 N6 O12 Zn2'
_chemical_formula_weight         763.24

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   C2/c

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

_cell_length_a                   28.9324(8)
_cell_length_b                   7.7007(2)
_cell_length_c                   16.0837(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.629(2)
_cell_angle_gamma                90.00
_cell_volume                     3415.16(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8758
_exptl_absorpt_correction_T_max  0.9573
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28097
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         27.61
_reflns_number_total             3941
_reflns_number_gt                3152
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1374P)²+11.4486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3941
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.2252
_refine_ls_wR_factor_gt          0.2110
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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
C1 C 0.67877(15) 0.5223(5) 0.0979(2) 0.0293(8) Uani 1 1 d . . .
C2 C 0.68988(14) 0.6984(5) 0.0685(2) 0.0245(7) Uani 1 1 d . . .
C3 C 0.68507(15) 0.7267(5) -0.0189(2) 0.0258(8) Uani 1 1 d . . .
H3 H 0.6739 0.6381 -0.0592 0.031 Uiso 1 1 calc R . .
C4 C 0.69683(14) 0.8867(5) -0.0460(2) 0.0239(7) Uani 1 1 d . . .
C5 C 0.71350(14) 1.0195(5) 0.0138(2) 0.0258(7) Uani 1 1 d . . .
H5 H 0.7215 1.1267 -0.0047 0.031 Uiso 1 1 calc R . .
C6 C 0.71820(14) 0.9919(5) 0.1014(2) 0.0240(7) Uani 1 1 d . . .
C7 C 0.70648(14) 0.8320(4) 0.1285(2) 0.0249(7) Uani 1 1 d . . .
H7 H 0.7097 0.8135 0.1872 0.030 Uiso 1 1 calc R . .
C8 C 0.69259(14) 0.9146(5) -0.1412(2) 0.0271(8) Uani 1 1 d . . .
C9 C 0.5966(2) 0.0962(7) 0.0350(3) 0.0545(14) Uani 1 1 d . . .
H9 H 0.6046 0.1869 0.0037 0.065 Uiso 1 1 calc R . .
C10 C 0.5658(3) -0.0326(9) -0.0100(4) 0.071(2) Uani 1 1 d . . .
H10 H 0.5531 -0.0270 -0.0704 0.086 Uiso 1 1 calc R . .
C11 C 0.5538(2) -0.1684(8) 0.0346(4) 0.0555(14) Uani 1 1 d . . .
C12 C 0.5730(2) -0.1713(9) 0.1237(4) 0.0683(19) Uani 1 1 d . . .
H12 H 0.5659 -0.2621 0.1560 0.082 Uiso 1 1 calc R . .
C13 C 0.6030(2) -0.0365(8) 0.1648(3) 0.0620(17) Uani 1 1 d . . .
H13 H 0.6151 -0.0374 0.2254 0.074 Uiso 1 1 calc R . .
C14 C 0.5229(3) -0.3092(10) -0.0128(5) 0.076(2) Uani 1 1 d . . .
H14 H 0.5089 -0.3023 -0.0729 0.091 Uiso 1 1 calc R . .
N1 N 0.73247(14) 1.1293(4) 0.1642(2) 0.0285(7) Uani 1 1 d . . .
N2 N 0.61526(13) 0.0948(5) 0.1214(2) 0.0355(8) Uani 1 1 d . . .
N3 N 0.5154(3) -0.4384(9) 0.0280(4) 0.095(2) Uani 1 1 d . . .
O4 O 0.66488(15) 0.4040(4) 0.0438(2) 0.0522(10) Uani 1 1 d . . .
O3 O 0.68498(12) 0.4990(4) 0.17902(18) 0.0349(7) Uani 1 1 d . . .
O1W O 0.5976(6) 0.412(2) 0.2172(11) 0.133(5) Uiso 0.50 1 d P . .
O1WA O 0.5178(10) -0.228(3) -0.235(2) 0.198(13) Uiso 0.50 1 d P . .
O2 O 0.70427(13) 1.0557(4) -0.16547(18) 0.0438(8) Uani 1 1 d . . .
O2W O 0.6356(3) 0.3249(13) -0.1414(6) 0.139(3) Uani 1 1 d . . .
O1 O 0.67639(13) 0.7850(4) -0.19053(19) 0.0365(7) Uani 1 1 d . . .
Zn1 Zn 0.67245(2) 0.24759(5) 0.18778(3) 0.0331(2) Uani 1 1 d . . .
H2 H 0.745(2) 1.206(9) 0.154(4) 0.048(16) Uiso 1 1 d . . .
H1 H 0.7529(18) 1.082(7) 0.214(3) 0.036(12) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O4 1.239(5) . ?
C1 O3 1.275(5) . ?
C1 C2 1.502(5) . ?
C2 C3 1.386(5) . ?
C2 C7 1.393(5) . ?
C3 C4 1.384(5) . ?
C4 C5 1.386(5) . ?
C4 C8 1.514(5) . ?
C5 C6 1.391(5) . ?
C6 C7 1.383(5) . ?
C6 N1 1.435(4) . ?
C8 O2 1.235(5) . ?
C8 O1 1.272(5) . ?
C9 N2 1.329(6) . ?
C9 C10 1.383(7) . ?
C10 C11 1.371(8) . ?
C11 C12 1.371(8) . ?
C11 C14 1.465(8) . ?
C12 C13 1.386(7) . ?
C13 N2 1.337(6) . ?
C14 N3 1.246(10) . ?
N1 Zn1 2.095(4) 1_565 ?
N2 Zn1 2.048(4) . ?
N3 N3 1.421(10) 5_645 ?
O3 Zn1 1.982(3) . ?
O1WA O1WA 0.99(5) 2_654 ?
O1 Zn1 1.942(3) 6_565 ?
Zn1 O1 1.942(3) 6_566 ?
Zn1 N1 2.095(4) 1_545 ?

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 C1 O3 122.0(4) . . ?
O4 C1 C2 119.8(3) . . ?
O3 C1 C2 118.2(3) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 119.7(3) . . ?
C7 C2 C1 120.7(3) . . ?
C4 C3 C2 120.1(3) . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 C8 119.5(3) . . ?
C5 C4 C8 120.1(3) . . ?
C4 C5 C6 119.8(3) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 N1 118.7(3) . . ?
C5 C6 N1 121.3(3) . . ?
C6 C7 C2 120.3(3) . . ?
O2 C8 O1 125.3(3) . . ?
O2 C8 C4 119.8(3) . . ?
O1 C8 C4 114.9(3) . . ?
N2 C9 C10 122.3(5) . . ?
C11 C10 C9 119.9(5) . . ?
C12 C11 C10 118.2(5) . . ?
C12 C11 C14 121.5(6) . . ?
C10 C11 C14 120.2(6) . . ?
C11 C12 C13 118.9(5) . . ?
N2 C13 C12 122.9(5) . . ?
N3 C14 C11 119.6(6) . . ?
C6 N1 Zn1 111.8(3) . 1_565 ?
C9 N2 C13 117.7(4) . . ?
C9 N2 Zn1 123.3(3) . . ?
C13 N2 Zn1 117.6(3) . . ?
C14 N3 N3 112.0(8) . 5_645 ?
C1 O3 Zn1 103.8(2) . . ?
C8 O1 Zn1 128.9(3) . 6_565 ?
O1 Zn1 O3 103.99(13) 6_566 . ?
O1 Zn1 N2 104.07(14) 6_566 . ?
O3 Zn1 N2 131.32(14) . . ?
O1 Zn1 N1 109.11(14) 6_566 1_545 ?
O3 Zn1 N1 103.44(14) . 1_545 ?
N2 Zn1 N1 103.81(14) . 1_545 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.528
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.204
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DG2
_database_code_depnum_ccdc_archive 'CCDC 1043966'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H18 N6 O12 Zn2'
_chemical_formula_weight         785.24

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   C2/c

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

_cell_length_a                   28.825(12)
_cell_length_b                   7.737(2)
_cell_length_c                   16.014(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.23(3)
_cell_angle_gamma                90.00
_cell_volume                     3392(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8649
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27675
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.60
_reflns_number_total             3923
_reflns_number_gt                2782
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0845P)²+5.5933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3923
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
C1 C 0.69181(12) 0.0816(4) 0.35732(19) 0.0302(7) Uani 1 1 d . . .
C2 C 0.69644(12) 0.1106(4) 0.45304(19) 0.0275(7) Uani 1 1 d . . .
C3 C 0.71288(12) -0.0209(4) 0.5137(2) 0.0284(7) Uani 1 1 d . . .
H3 H 0.7210 -0.1279 0.4957 0.034 Uiso 1 1 calc R . .
C4 C 0.71721(12) 0.0071(4) 0.60091(19) 0.0281(7) Uani 1 1 d . . .
C5 C 0.70546(12) 0.1672(4) 0.62789(19) 0.0280(7) Uani 1 1 d . . .
H5 H 0.7084 0.1857 0.6867 0.034 Uiso 1 1 calc R . .
C6 C 0.68935(12) 0.3003(4) 0.5672(2) 0.0275(7) Uani 1 1 d . . .
C7 C 0.68462(13) 0.2704(4) 0.4798(2) 0.0289(7) Uani 1 1 d . . .
H7 H 0.6734 0.3581 0.4387 0.035 Uiso 1 1 calc R . .
C8 C 0.67818(13) 0.4756(4) 0.5958(2) 0.0327(7) Uani 1 1 d . . .
C9 C 0.59959(16) 0.0851(5) 0.0300(3) 0.0482(10) Uani 1 1 d . . .
H9 H 0.6098 0.1708 -0.0011 0.058 Uiso 1 1 calc R . .
C10 C 0.57075(17) -0.0465(6) -0.0165(3) 0.0572(11) Uani 1 1 d . . .
H10 H 0.5619 -0.0486 -0.0776 0.069 Uiso 1 1 calc R . .
C11 C 0.55513(15) -0.1747(5) 0.0277(3) 0.0524(11) Uani 1 1 d . A .
C12 C 0.56817(17) -0.1623(6) 0.1171(3) 0.0604(12) Uani 1 1 d . . .
H12 H 0.5573 -0.2444 0.1492 0.072 Uiso 1 1 calc R . .
C13 C 0.59745(17) -0.0277(5) 0.1599(3) 0.0539(11) Uani 1 1 d . . .
H13 H 0.6064 -0.0223 0.2209 0.065 Uiso 1 1 calc R . .
C14 C 0.52645(17) -0.3261(6) -0.0203(4) 0.0648(13) Uani 1 1 d . . .
N1 N 0.73118(12) -0.1307(4) 0.66385(18) 0.0326(7) Uani 1 1 d . . .
N2 N 0.61349(11) 0.0955(4) 0.11681(19) 0.0382(7) Uani 1 1 d . . .
C15 C 0.5351(6) -0.383(2) -0.1104(11) 0.111(6) Uani 0.50 1 d P A 1
C15B C 0.5016(6) -0.3174(16) -0.1124(10) 0.107(6) Uani 0.50 1 d P A 2
N3 N 0.5284(3) -0.4629(11) 0.0356(6) 0.064(2) Uani 0.50 1 d P . 1
N3B N 0.4982(4) -0.3953(11) 0.0109(6) 0.065(2) Uani 0.50 1 d P . 2
O1 O 0.67693(11) 0.2127(3) 0.30834(16) 0.0422(6) Uani 1 1 d . . .
O2 O 0.70147(11) -0.0611(3) 0.33252(15) 0.0460(7) Uani 1 1 d . . .
O1W O 0.5981(2) 0.4113(9) 0.2120(4) 0.0704(18) Uiso 0.50 1 d P . .
O1WA O 0.5384(5) 0.7649(14) 0.3179(9) 0.140(5) Uiso 0.50 1 d P . .
O3 O 0.66276(12) 0.5909(3) 0.54065(17) 0.0557(8) Uani 1 1 d . . .
O2W O 0.63483(17) 0.6660(6) 0.3525(3) 0.1078(15) Uani 1 1 d . . .
O4 O 0.68588(10) 0.5018(3) 0.67712(15) 0.0394(6) Uani 1 1 d . . .
Zn1 Zn 0.669654(17) 0.25120(5) 0.18577(2) 0.03899(18) Uani 1 1 d . . .
H1 H 0.7470(12) -0.218(5) 0.650(2) 0.021(8) Uiso 1 1 d . . .
H2 H 0.7453(19) -0.090(7) 0.713(3) 0.076(17) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O2 1.234(4) . ?
C1 O1 1.272(4) . ?
C1 C2 1.513(4) . ?
C2 C3 1.384(4) . ?
C2 C7 1.385(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.388(4) . ?
C4 N1 1.435(4) . ?
C5 C6 1.392(4) . ?
C6 C7 1.382(4) . ?
C6 C8 1.499(4) . ?
C8 O3 1.236(4) . ?
C8 O4 1.267(4) . ?
C9 N2 1.324(5) . ?
C9 C10 1.377(5) . ?
C10 C11 1.374(6) . ?
C11 C12 1.366(6) . ?
C11 C14 1.499(6) . ?
C12 C13 1.380(6) . ?
C13 N2 1.341(5) . ?
C14 N3B 1.207(10) . ?
C14 N3 1.375(11) . ?
C14 C15B 1.426(14) . ?
C14 C15 1.603(13) . ?
N1 Zn1 2.128(3) 6_556 ?
N2 Zn1 2.043(3) . ?
N3 N3 1.773(17) 5_645 ?
N3B N3B 1.668(16) 5_645 ?
O1 Zn1 1.931(2) . ?
O4 Zn1 1.983(2) 6_566 ?
Zn1 O4 1.983(2) 6_565 ?
Zn1 N1 2.128(3) 6 ?

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
O2 C1 O1 125.6(3) . . ?
O2 C1 C2 120.1(3) . . ?
O1 C1 C2 114.3(3) . . ?
C3 C2 C7 120.2(3) . . ?
C3 C2 C1 120.3(3) . . ?
C7 C2 C1 119.6(3) . . ?
C4 C3 C2 119.8(3) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 N1 120.7(3) . . ?
C5 C4 N1 119.1(3) . . ?
C4 C5 C6 120.2(3) . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 C8 119.9(3) . . ?
C5 C6 C8 120.8(3) . . ?
C6 C7 C2 120.4(3) . . ?
O3 C8 O4 121.8(3) . . ?
O3 C8 C6 119.9(3) . . ?
O4 C8 C6 118.3(3) . . ?
N2 C9 C10 123.1(4) . . ?
C11 C10 C9 119.7(4) . . ?
C12 C11 C10 117.6(4) . . ?
C12 C11 C14 121.3(4) . . ?
C10 C11 C14 121.1(4) . . ?
C11 C12 C13 120.0(4) . . ?
N2 C13 C12 122.4(4) . . ?
N3B C14 N3 44.4(5) . . ?
N3B C14 C15B 105.3(9) . . ?
N3 C14 C15B 127.9(7) . . ?
N3B C14 C11 118.0(6) . . ?
N3 C14 C11 111.4(5) . . ?
C15B C14 C11 120.7(7) . . ?
N3B C14 C15 124.6(7) . . ?
N3 C14 C15 112.8(9) . . ?
C15B C14 C15 41.5(8) . . ?
C11 C14 C15 117.4(6) . . ?
C4 N1 Zn1 112.1(2) . 6_556 ?
C9 N2 C13 117.3(3) . . ?
C9 N2 Zn1 122.1(2) . . ?
C13 N2 Zn1 118.9(3) . . ?
C14 N3 N3 89.4(8) . 5_645 ?
C14 N3B N3B 104.4(9) . 5_645 ?
C1 O1 Zn1 131.2(2) . . ?
C8 O4 Zn1 104.9(2) . 6_566 ?
O1 Zn1 O4 105.47(10) . 6_565 ?
O1 Zn1 N2 105.92(12) . . ?
O4 Zn1 N2 134.03(12) 6_565 . ?
O1 Zn1 N1 105.61(12) . 6 ?
O4 Zn1 N1 100.59(11) 6_565 6 ?
N2 Zn1 N1 102.29(12) . 6 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.097
