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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  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_1
_database_code_depnum_ccdc_archive 'CCDC 945490'
#TrackingRef '- cif.cif' 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H6 N6 O4 Zn2'
_chemical_formula_weight         380.93

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

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

_cell_length_a                   13.673(5)
_cell_length_b                   13.673(5)
_cell_length_c                   22.794(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4261(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21664
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.79

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7767
_exptl_absorpt_correction_T_max  0.8076
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21664
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.79
_reflns_number_total             2064
_reflns_number_gt                1656
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
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
_platon_squeeze_void_content
1 -0.006 0.132 0.250 1095 32 ' '
2 0.000 0.291 0.750 1091 32 ' '
_platon_squeeze_details          
;
;

_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)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2064
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.90689(2) 0.01944(2) 0.559417(13) 0.03199(14) Uani 1 1 d . . .
N1 N 0.76460(16) 0.01186(15) 0.53855(10) 0.0355(5) Uani 1 1 d . . .
N2 N 0.60777(15) -0.02853(16) 0.53888(10) 0.0344(5) Uani 1 1 d . . .
N3 N 0.62208(16) 0.04008(16) 0.49586(10) 0.0360(5) Uani 1 1 d . . .
O1 O 0.9369(3) 0.0683(3) 0.63822(13) 0.0859(8) Uani 1 1 d . . .
O2 O 0.8553(3) -0.0598(3) 0.65906(14) 0.0974(10) Uani 1 1 d . . .
C1 C 0.9020(3) 0.0114(4) 0.6739(2) 0.0766(13) Uani 1 1 d . . .
C2 C 0.9154(4) 0.0299(3) 0.7391(3) 0.0975(17) Uani 1 1 d . . .
H2 H 0.8759 -0.0061 0.7643 0.117 Uiso 1 1 calc R . .
C3 C 0.69498(19) -0.0430(2) 0.56282(13) 0.0395(7) Uani 1 1 d . . .
H3 H 0.7063 -0.0869 0.5933 0.047 Uiso 1 1 calc R . .
C4 C 0.71627(17) 0.06254(19) 0.49763(12) 0.0370(6) Uani 1 1 d . . .
H4 H 0.7455 0.1084 0.4731 0.044 Uiso 1 1 calc R . .


_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 1.960(3) . ?
Zn1 N1 2.006(2) . ?
Zn1 N2 2.006(2) 7_655 ?
Zn1 N3 2.021(2) 15_656 ?
N1 C3 1.333(3) . ?
N1 C4 1.337(3) . ?
N2 C3 1.326(3) . ?
N2 N3 1.371(3) . ?
N2 Zn1 2.006(2) 8_545 ?
N3 C4 1.325(3) . ?
N3 Zn1 2.021(2) 16_666 ?
O1 C1 1.222(6) . ?
O2 C1 1.212(6) . ?
C1 C2 1.519(7) . ?
C2 C2 1.169(9) 5_666 ?

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 N1 115.99(12) . . ?
O1 Zn1 N2 114.66(11) . 7_655 ?
N1 Zn1 N2 109.08(9) . 7_655 ?
O1 Zn1 N3 105.04(13) . 15_656 ?
N1 Zn1 N3 103.66(9) . 15_656 ?
N2 Zn1 N3 107.39(9) 7_655 15_656 ?
C3 N1 C4 103.2(2) . . ?
C3 N1 Zn1 128.59(18) . . ?
C4 N1 Zn1 128.19(17) . . ?
C3 N2 N3 105.6(2) . . ?
C3 N2 Zn1 128.15(18) . 8_545 ?
N3 N2 Zn1 126.28(16) . 8_545 ?
C4 N3 N2 106.0(2) . . ?
C4 N3 Zn1 127.67(18) . 16_666 ?
N2 N3 Zn1 126.33(16) . 16_666 ?
C1 O1 Zn1 108.1(3) . . ?
O2 C1 O1 122.1(5) . . ?
O2 C1 C2 118.0(5) . . ?
O1 C1 C2 119.9(5) . . ?
C2 C2 C1 126.9(8) 5_666 . ?
N2 C3 N1 112.8(2) . . ?
N3 C4 N1 112.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.073
#######################################################################
#
#                 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
_database_code_depnum_ccdc_archive 'CCDC 945492'
#TrackingRef '- cif.cif'  

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H8 N7 O4 Zn2'
_chemical_formula_weight         444.99

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           tetragonal
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

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

_cell_length_a                   13.530(5)
_cell_length_b                   13.530(5)
_cell_length_c                   27.172(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4974(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23555
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_T_max  0.6412
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23555
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2200
_reflns_number_gt                1850
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
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
_platon_squeeze_void_content
1 0.001 0.182 0.250 1117 52 ' '
2 0.000 0.307 0.750 1117 52 ' '
_platon_squeeze_details          
;
;

_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)+(0.0913P)²+13.1615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2200
_refine_ls_number_parameters     117
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.086
_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 -0.09152(4) 1.02126(4) 0.552549(19) 0.0250(2) Uani 1 1 d . . .
C1 C -0.0883(4) 1.0152(5) 0.64663(19) 0.0431(14) Uani 1 1 d . . .
C2 C -0.0704(5) 1.0332(5) 0.7010(2) 0.0480(15) Uani 1 1 d . . .
C3 C -0.0003(6) 1.1020(6) 0.7143(2) 0.064(2) Uani 1 1 d . A .
H3 H 0.0348 1.1352 0.6900 0.077 Uiso 1 1 calc R . .
C4 C 0.0192(5) 1.1232(6) 0.7642(2) 0.0642(19) Uani 1 1 d D . .
C5 C -0.0398(4) 0.8062(4) 0.55470(17) 0.0322(11) Uani 1 1 d . . .
H5 H -0.0811 0.7958 0.5815 0.039 Uiso 1 1 calc R . .
C6 C 0.0609(3) 0.7824(3) 0.49767(17) 0.0307(10) Uani 1 1 d . . .
H6 H 0.1051 0.7521 0.4762 0.037 Uiso 1 1 calc R . .
N2 N -0.0274(3) 0.8923(3) 0.53363(15) 0.0295(9) Uani 1 1 d . . .
N3 N 0.0385(3) 0.8773(3) 0.49597(14) 0.0264(8) Uani 1 1 d . . .
N4 N 0.0137(3) 0.7347(3) 0.53330(15) 0.0304(9) Uani 1 1 d . . .
O1 O -0.0496(4) 1.0742(3) 0.61679(15) 0.0557(11) Uani 1 1 d . . .
O2 O -0.1405(3) 0.9455(4) 0.63294(13) 0.0570(11) Uani 1 1 d . . .
N1A N 0.1141(13) 1.146(4) 0.7697(14) 0.070(12) Uiso 0.15 1 d PD A 1
H1A1 H 0.1313 1.2063 0.7752 0.085 Uiso 0.15 1 calc PR A 1
H1A2 H 0.1585 1.1007 0.7676 0.085 Uiso 0.15 1 calc PR A 1
N1B N 0.0879(13) 1.1908(13) 0.7723(7) 0.073(5) Uiso 0.35 1 d PD A 2
H1B1 H 0.1492 1.1740 0.7732 0.088 Uiso 0.35 1 calc PR A 2
H1B2 H 0.0713 1.2515 0.7766 0.088 Uiso 0.35 1 calc PR A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.970(4) . ?
Zn1 N4 2.010(4) 8_565 ?
Zn1 N2 2.016(4) . ?
Zn1 N3 2.034(4) 9_576 ?
Zn1 C1 2.558(5) . ?
C1 O2 1.235(7) . ?
C1 O1 1.253(7) . ?
C1 C2 1.517(7) . ?
C2 C3 1.377(10) . ?
C2 C4 1.380(9) 5_666 ?
C3 C4 1.411(9) . ?
C3 H3 0.9300 . ?
C4 N1B 1.323(9) . ?
C4 N1A 1.330(10) . ?
C4 C2 1.380(9) 5_666 ?
C5 N2 1.308(6) . ?
C5 N4 1.340(6) . ?
C5 H5 0.9300 . ?
C6 N3 1.320(6) . ?
C6 N4 1.327(6) . ?
C6 H6 0.9300 . ?
N2 N3 1.372(5) . ?
N3 Zn1 2.034(4) 9_576 ?
N4 Zn1 2.010(4) 7_455 ?
N1A H1A1 0.8600 . ?
N1A H1A2 0.8600 . ?
N1B H1B1 0.8600 . ?
N1B H1B2 0.8600 . ?

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 N4 121.79(18) . 8_565 ?
O1 Zn1 N2 114.61(18) . . ?
N4 Zn1 N2 107.74(17) 8_565 . ?
O1 Zn1 N3 103.15(18) . 9_576 ?
N4 Zn1 N3 101.87(16) 8_565 9_576 ?
N2 Zn1 N3 105.49(16) . 9_576 ?
O1 Zn1 C1 28.5(2) . . ?
N4 Zn1 C1 105.95(18) 8_565 . ?
N2 Zn1 C1 102.68(18) . . ?
N3 Zn1 C1 131.57(18) 9_576 . ?
O2 C1 O1 122.1(5) . . ?
O2 C1 C2 120.5(5) . . ?
O1 C1 C2 117.4(6) . . ?
O2 C1 Zn1 73.4(3) . . ?
O1 C1 Zn1 48.7(3) . . ?
C2 C1 Zn1 166.1(5) . . ?
C3 C2 C4 121.6(5) . 5_666 ?
C3 C2 C1 118.3(6) . . ?
C4 C2 C1 120.1(6) 5_666 . ?
C2 C3 C4 121.2(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N1B C4 N1A 31(2) . . ?
N1B C4 C2 127.3(10) . 5_666 ?
N1A C4 C2 122.8(19) . 5_666 ?
N1B C4 C3 115.5(10) . . ?
N1A C4 C3 109.5(19) . . ?
C2 C4 C3 117.2(6) 5_666 . ?
N2 C5 N4 112.5(4) . . ?
N2 C5 H5 123.8 . . ?
N4 C5 H5 123.8 . . ?
N3 C6 N4 112.8(4) . . ?
N3 C6 H6 123.6 . . ?
N4 C6 H6 123.6 . . ?
C5 N2 N3 106.2(4) . . ?
C5 N2 Zn1 127.1(3) . . ?
N3 N2 Zn1 126.7(3) . . ?
C6 N3 N2 105.4(4) . . ?
C6 N3 Zn1 126.7(3) . 9_576 ?
N2 N3 Zn1 127.8(3) . 9_576 ?
C6 N4 C5 103.1(4) . . ?
C6 N4 Zn1 129.3(3) . 7_455 ?
C5 N4 Zn1 127.6(3) . 7_455 ?
C1 O1 Zn1 102.8(4) . . ?
C4 N1A H1A1 120.0 . . ?
C4 N1A H1A2 120.0 . . ?
H1A1 N1A H1A2 120.0 . . ?
C4 N1B H1B1 120.0 . . ?
C4 N1B H1B2 120.0 . . ?
H1B1 N1B H1B2 120.0 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.081
#######################################################################
#
#                 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_3
_database_code_depnum_ccdc_archive 'CCDC 945493'
#TrackingRef '- cif.cif'  

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H6.50 Br N6 O4 Zn2'
_chemical_formula_weight         509.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

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

_cell_length_a                   13.635(5)
_cell_length_b                   13.635(5)
_cell_length_c                   27.026(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5024(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25720
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      24.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1980
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4390
_exptl_absorpt_correction_T_max  0.4613
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25720
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4428
_reflns_number_gt                3171
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
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
_platon_squeeze_void_content
1 0.005 0.187 0.243 988 30 ' '
2 -0.001 0.321 0.757 988 30 ' '
3 0.250 0.250 0.362 13 1 ' '
4 0.750 0.750 0.638 14 1 ' '
_platon_squeeze_details          
;
;

_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)+(0.1988P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4428
_refine_ls_number_parameters     205
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2930
_refine_ls_wR_factor_gt          0.2752
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001

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
Zn2 Zn 0.98023(6) 0.09322(6) 0.94907(3) 0.0247(4) Uani 1 1 d . . .
Zn1 Zn 0.90663(6) 0.01974(6) 0.55097(3) 0.0246(4) Uani 1 1 d . . .
C1 C 0.9080(7) 0.0161(8) 0.6479(4) 0.055(3) Uiso 1 1 d . . .
C8 C 0.9883(7) 0.0937(7) 0.8537(4) 0.051(2) Uiso 1 1 d . . .
C9 C 0.6934(6) -0.0418(6) 0.5544(3) 0.0326(19) Uani 1 1 d . . .
H9 H 0.7047 -0.0833 0.5811 0.039 Uiso 1 1 calc R . .
C10 C 0.7152(6) 0.0623(6) 0.4984(3) 0.0359(19) Uani 1 1 d . . .
H10 H 0.7444 0.1081 0.4776 0.043 Uiso 1 1 calc R . .
C11 C 0.7855(5) 0.0617(6) 0.9979(3) 0.0311(17) Uani 1 1 d . A .
H11 H 0.7567 0.1081 0.9773 0.037 Uiso 1 1 calc R . .
C12 C 0.8068(6) -0.0415(6) 1.0539(3) 0.036(2) Uani 1 1 d . A .
H12 H 0.7962 -0.0831 1.0806 0.044 Uiso 1 1 calc R . .
N1 N 0.6083(4) -0.0292(4) 0.5337(2) 0.0268(13) Uani 1 1 d . . .
N2 N 0.7636(4) 0.0133(5) 0.5322(2) 0.0316(15) Uani 1 1 d . . .
N3 N 0.6219(5) 0.0401(4) 0.4968(2) 0.0296(14) Uani 1 1 d . . .
N4 N 0.8794(4) 0.0386(4) 0.9961(2) 0.0243(13) Uani 1 1 d . . .
N5 N 0.8929(4) -0.0284(5) 1.0332(2) 0.0300(14) Uani 1 1 d . . .
N6 N 0.7358(4) 0.0116(4) 1.0325(2) 0.0286(14) Uani 1 1 d . . .
O1 O 0.9271(6) 0.0604(6) 0.8838(2) 0.0610(19) Uani 1 1 d . A .
O2 O 1.0603(6) 0.1387(6) 0.8675(2) 0.064(2) Uani 1 1 d . A .
O3 O 0.8636(5) -0.0608(5) 0.6332(2) 0.0594(19) Uani 1 1 d . A .
O4 O 0.9406(6) 0.0760(6) 0.6157(3) 0.063(2) Uani 1 1 d . A .
C2 C 0.9217(6) 0.0454(6) 0.7026(3) 0.053(2) Uani 0.50 1 d PGU A 1
C3 C 0.9739(6) 0.1242(6) 0.7172(3) 0.061(5) Uani 0.60 1 d PGU A 1
H3 H 0.9971 0.1686 0.6938 0.073 Uiso 0.60 1 calc PR A 1
C4 C 0.9925(6) 0.1386(6) 0.7656(2) 0.047(4) Uani 0.50 1 d PGU A 1
H4 H 1.0285 0.1930 0.7757 0.057 Uiso 0.50 1 calc PR A 1
C5 C 0.9589(5) 0.0743(6) 0.7995(2) 0.051(2) Uani 0.50 1 d PGU A 1
C6 C 0.9067(7) -0.0046(6) 0.7849(3) 0.050(4) Uani 0.50 1 d PGU A 1
H6 H 0.8835 -0.0490 0.8082 0.059 Uiso 0.50 1 calc PR A 1
C7 C 0.8881(7) -0.0190(6) 0.7364(3) 0.043(15) Uiso 0.15 1 d PGU A 1
C2A C 0.9270(6) 0.0318(6) 0.6983(3) 0.053(2) Uani 0.50 1 d PGU A 2
C3A C 1.0143(6) 0.0853(8) 0.7108(3) 0.061(5) Uani 0.40 1 d PGU A 2
H3A H 1.0571 0.1055 0.6860 0.073 Uiso 0.40 1 calc PR A 2
C4A C 1.0356(6) 0.1077(7) 0.7616(3) 0.047(4) Uani 0.50 1 d PGU A 2
C5A C 0.9695(5) 0.0765(6) 0.8000(2) 0.051(2) Uani 0.50 1 d PGU A 2
C6A C 0.8822(6) 0.0230(6) 0.7875(2) 0.050(4) Uani 0.50 1 d PGU A 2
H6A H 0.8394 0.0028 0.8123 0.059 Uiso 0.50 1 calc PR A 2
C7A C 0.8609(7) 0.0006(6) 0.7366(3) 0.094(5) Uiso 0.85 1 d PGU A 2
Br1 Br 1.0537(4) 0.2664(4) 0.77629(18) 0.0708(8) Uiso 0.25 1 d P B 4
Br1A Br 0.7476(7) -0.0754(5) 0.7267(2) 0.0708(8) Uiso 0.25 1 d P A 1
Br1B Br 0.7495(7) -0.0402(9) 0.7211(3) 0.0708(8) Uiso 0.25 1 d P A 2
Br1C Br 0.7294(6) -0.0460(10) 0.7244(3) 0.0708(8) Uiso 0.25 1 d P C 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
Zn2 O1 1.958(7) . ?
Zn2 N5 2.000(6) 5_757 ?
Zn2 N6 2.010(6) 8_657 ?
Zn2 N4 2.016(6) . ?
Zn2 C8 2.579(11) . ?
Zn1 O4 1.967(7) . ?
Zn1 N1 2.008(6) 4_655 ?
Zn1 N2 2.017(6) . ?
Zn1 N3 2.033(6) 8_656 ?
C1 O3 1.274(12) . ?
C1 O4 1.274(13) . ?
C1 C2A 1.402(13) . ?
C1 C2 1.542(13) . ?
C8 O2 1.215(12) . ?
C8 O1 1.251(12) . ?
C8 C5A 1.494(12) . ?
C8 C5 1.543(12) . ?
C9 N1 1.300(10) . ?
C9 N2 1.356(9) . ?
C9 H9 0.9300 . ?
C10 N2 1.311(10) . ?
C10 N3 1.309(10) . ?
C10 H10 0.9300 . ?
C11 N4 1.318(9) . ?
C11 N6 1.341(9) . ?
C11 H11 0.9300 . ?
C12 N5 1.312(10) . ?
C12 N6 1.342(10) . ?
C12 H12 0.9300 . ?
N1 N3 1.387(8) . ?
N1 Zn1 2.008(6) 3_545 ?
N3 Zn1 2.033(6) 7_666 ?
N4 N5 1.369(8) . ?
N5 Zn2 2.000(6) 5_757 ?
N6 Zn2 2.010(6) 7_667 ?
C2 C3 1.348(5) . ?
C2 C7 1.348(5) . ?
C3 C4 1.348(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.348(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.348(5) . ?
C6 C7 1.348(5) . ?
C6 H6 0.9300 . ?
C7 Br1A 2.081(13) . ?
C2A C3A 1.437(5) . ?
C2A C7A 1.437(5) . ?
C3A C4A 1.437(5) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.437(5) . ?
C5A C6A 1.437(5) . ?
C6A C7A 1.437(5) . ?
C6A H6A 0.9300 . ?
C7A Br1B 1.671(11) . ?

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 Zn2 N5 115.7(3) . 5_757 ?
O1 Zn2 N6 117.7(3) . 8_657 ?
N5 Zn2 N6 108.7(3) 5_757 8_657 ?
O1 Zn2 N4 103.4(3) . . ?
N5 Zn2 N4 106.0(2) 5_757 . ?
N6 Zn2 N4 103.8(2) 8_657 . ?
O1 Zn2 C8 27.9(3) . . ?
N5 Zn2 C8 101.7(3) 5_757 . ?
N6 Zn2 C8 104.1(3) 8_657 . ?
N4 Zn2 C8 131.3(3) . . ?
O4 Zn1 N1 116.3(3) . 4_655 ?
O4 Zn1 N2 117.9(3) . . ?
N1 Zn1 N2 109.0(3) 4_655 . ?
O4 Zn1 N3 102.3(3) . 8_656 ?
N1 Zn1 N3 107.0(3) 4_655 8_656 ?
N2 Zn1 N3 102.5(3) . 8_656 ?
O3 C1 O4 118.8(10) . . ?
O3 C1 C2A 121.1(10) . . ?
O4 C1 C2A 120.0(9) . . ?
O3 C1 C2 124.7(9) . . ?
O4 C1 C2 116.4(9) . . ?
C2A C1 C2 7.13(10) . . ?
O2 C8 O1 121.5(10) . . ?
O2 C8 C5A 121.0(9) . . ?
O1 C8 C5A 117.5(9) . . ?
O2 C8 C5 126.0(9) . . ?
O1 C8 C5 112.4(9) . . ?
C5A C8 C5 5.31(6) . . ?
O2 C8 Zn2 74.4(6) . . ?
O1 C8 Zn2 47.2(5) . . ?
C5A C8 Zn2 164.6(7) . . ?
C5 C8 Zn2 159.7(7) . . ?
N1 C9 N2 111.5(6) . . ?
N1 C9 H9 124.2 . . ?
N2 C9 H9 124.2 . . ?
N2 C10 N3 113.3(7) . . ?
N2 C10 H10 123.4 . . ?
N3 C10 H10 123.4 . . ?
N4 C11 N6 113.3(6) . . ?
N4 C11 H11 123.4 . . ?
N6 C11 H11 123.4 . . ?
N5 C12 N6 112.9(7) . . ?
N5 C12 H12 123.6 . . ?
N6 C12 H12 123.6 . . ?
C9 N1 N3 106.3(6) . . ?
C9 N1 Zn1 128.2(5) . 3_545 ?
N3 N1 Zn1 125.5(5) . 3_545 ?
C10 N2 C9 103.6(6) . . ?
C10 N2 Zn1 129.7(5) . . ?
C9 N2 Zn1 126.6(5) . . ?
C10 N3 N1 105.3(6) . . ?
C10 N3 Zn1 127.3(5) . 7_666 ?
N1 N3 Zn1 127.5(5) . 7_666 ?
C11 N4 N5 105.3(6) . . ?
C11 N4 Zn2 126.7(5) . . ?
N5 N4 Zn2 128.0(5) . . ?
C12 N5 N4 106.4(6) . . ?
C12 N5 Zn2 127.7(5) . 5_757 ?
N4 N5 Zn2 125.9(4) . 5_757 ?
C12 N6 C11 102.1(6) . . ?
C12 N6 Zn2 128.4(5) . 7_667 ?
C11 N6 Zn2 129.3(5) . 7_667 ?
C8 O1 Zn2 104.8(7) . . ?
C1 O4 Zn1 106.0(7) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 123.5(6) . . ?
C7 C2 C1 116.1(6) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 116.4(6) . . ?
C6 C5 C8 123.5(6) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 Br1A 110.4(4) . . ?
C2 C7 Br1A 118.0(4) . . ?
C1 C2A C3A 117.4(7) . . ?
C1 C2A C7A 122.6(7) . . ?
C3A C2A C7A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C8 123.2(6) . . ?
C6A C5A C8 116.8(6) . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C2A C7A C6A 120.0 . . ?
C2A C7A Br1B 119.1(5) . . ?
C6A C7A Br1B 119.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.872
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.209
#######################################################################
#
#                 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_4
_database_code_depnum_ccdc_archive 'CCDC 945494'
#TrackingRef '- cif.cif' 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H10 N6 O4 Zn2'
_chemical_formula_weight         481.04

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

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

_cell_length_a                   13.794(5)
_cell_length_b                   13.794(5)
_cell_length_c                   27.262(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5187(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11119
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      22.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_T_max  0.6514
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11119
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         22.99
_reflns_number_total             1813
_reflns_number_gt                1376
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
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
_platon_squeeze_void_content
1 -0.010 0.273 0.000 1023 32 ' '
2 -0.002 0.496 0.500 1023 32 ' '
3 0.000 0.000 0.500 47 1 ' '
4 0.500 0.500 0.000 47 1 ' '
_platon_squeeze_details          
;
;

_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)+(0.0946P)²+69.1446P] where P=(Fo²+2Fc²)/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         1813
_refine_ls_number_parameters     145
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2037
_refine_ls_wR_factor_gt          0.1954
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.087
_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 0.65328(7) 0.23368(7) 0.20106(3) 0.0327(4) Uani 1 1 d . . .
N1 N 0.7404(5) -0.0134(5) 0.2785(3) 0.0351(18) Uani 1 1 d . . .
N3 N 0.7815(5) 0.1419(5) 0.2792(2) 0.0329(17) Uani 1 1 d . . .
N2 N 0.7093(5) 0.1291(5) 0.2454(3) 0.0360(18) Uani 1 1 d . . .
C7 C 0.6866(7) 0.0372(6) 0.2468(3) 0.038(2) Uani 1 1 d . . .
H7 H 0.6381 0.0098 0.2276 0.046 Uiso 1 1 calc R . .
C4 C 0.7090(8) 0.1588(8) 0.0256(4) 0.050(3) Uani 1 1 d . . .
O1 O 0.6825(8) 0.1863(7) 0.1358(3) 0.088(3) Uani 1 1 d . . .
O2 O 0.6082(9) 0.3200(8) 0.1239(3) 0.098(3) Uani 1 1 d . . .
C8 C 0.8001(7) 0.0549(6) 0.2979(3) 0.039(2) Uani 1 1 d . . .
H8 H 0.8477 0.0424 0.3212 0.046 Uiso 1 1 calc R . .
C1 C 0.6470(9) 0.2502(10) 0.1076(4) 0.065(3) Uani 1 1 d . . .
C5 C 0.7577(10) 0.0852(12) 0.0502(5) 0.083(4) Uani 1 1 d . . .
H5 H 0.7709 0.0908 0.0835 0.100 Uiso 1 1 calc R A 1
C2 C 0.6565(9) 0.2359(10) 0.0512(4) 0.064(3) Uani 1 1 d . . .
C3 C 0.6226(18) 0.3062(19) 0.0267(9) 0.062(7) Uani 0.62 1 d PU . 1
H3 H 0.5971 0.3592 0.0433 0.074 Uiso 0.62 1 calc PR . 1
C3A C 0.583(3) 0.295(3) 0.0254(14) 0.052(9) Uani 0.38 1 d PU . 2
H3A H 0.5376 0.3316 0.0430 0.062 Uiso 0.38 1 calc PR . 2
C6A C 0.786(3) 0.003(3) 0.0246(15) 0.082(12) Uani 0.50 1 d PU . 1
H6A H 0.8057 -0.0519 0.0415 0.098 Uiso 0.50 1 calc PR . 1
C6B C 0.816(3) 0.022(3) 0.0226(14) 0.077(11) Uani 0.50 1 d PU . 2
H6B H 0.8563 -0.0208 0.0390 0.092 Uiso 0.50 1 calc PR . 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.937(8) . ?
Zn1 N3 2.010(7) 13_655 ?
Zn1 N1 2.011(7) 16_545 ?
Zn1 N2 2.035(7) . ?
Zn1 C1 2.560(12) . ?
N1 C7 1.335(11) . ?
N1 C8 1.359(11) . ?
N1 Zn1 2.011(7) 15 ?
N3 C8 1.330(11) . ?
N3 N2 1.368(10) . ?
N3 Zn1 2.010(7) 13_655 ?
N2 C7 1.307(11) . ?
C7 H7 0.9300 . ?
C4 C5 1.390(17) . ?
C4 C4 1.396(19) 10 ?
C4 C2 1.463(16) . ?
O1 C1 1.269(15) . ?
O2 C1 1.188(14) . ?
C8 H8 0.9300 . ?
C1 C2 1.556(15) . ?
C5 C6A 1.39(4) . ?
C5 C6B 1.40(4) . ?
C5 H5 0.9300 . ?
C2 C3 1.27(3) . ?
C2 C3A 1.48(4) . ?
C3 C3 1.46(5) 10 ?
C3 H3 0.9300 . ?
C3A C3A 1.39(8) 10 ?
C3A H3A 0.9300 . ?
C6A C6A 1.34(8) 10 ?
C6A H6A 0.9300 . ?
C6B C6B 1.23(8) 10 ?
C6B H6B 0.9300 . ?

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 N3 116.1(3) . 13_655 ?
O1 Zn1 N1 118.0(4) . 16_545 ?
N3 Zn1 N1 108.4(3) 13_655 16_545 ?
O1 Zn1 N2 103.2(4) . . ?
N3 Zn1 N2 106.0(3) 13_655 . ?
N1 Zn1 N2 103.4(3) 16_545 . ?
O1 Zn1 C1 28.7(4) . . ?
N3 Zn1 C1 101.9(4) 13_655 . ?
N1 Zn1 C1 103.8(3) 16_545 . ?
N2 Zn1 C1 131.9(4) . . ?
C7 N1 C8 103.1(7) . . ?
C7 N1 Zn1 130.9(6) . 15 ?
C8 N1 Zn1 125.8(6) . 15 ?
C8 N3 N2 106.4(7) . . ?
C8 N3 Zn1 125.6(6) . 13_655 ?
N2 N3 Zn1 128.0(5) . 13_655 ?
C7 N2 N3 106.3(7) . . ?
C7 N2 Zn1 127.8(6) . . ?
N3 N2 Zn1 125.8(5) . . ?
N2 C7 N1 113.1(8) . . ?
N2 C7 H7 123.5 . . ?
N1 C7 H7 123.5 . . ?
C5 C4 C4 118.9(7) . 10 ?
C5 C4 C2 122.7(10) . . ?
C4 C4 C2 118.5(6) 10 . ?
C1 O1 Zn1 104.0(8) . . ?
N3 C8 N1 111.1(8) . . ?
N3 C8 H8 124.5 . . ?
N1 C8 H8 124.5 . . ?
O2 C1 O1 120.7(11) . . ?
O2 C1 C2 120.7(12) . . ?
O1 C1 C2 118.6(11) . . ?
O2 C1 Zn1 73.4(7) . . ?
O1 C1 Zn1 47.2(6) . . ?
C2 C1 Zn1 165.8(10) . . ?
C4 C5 C6A 119(2) . . ?
C4 C5 C6B 118.0(19) . . ?
C6A C5 C6B 20(2) . . ?
C4 C5 H5 120.3 . . ?
C6A C5 H5 120.3 . . ?
C6B C5 H5 117.7 . . ?
C3 C2 C4 119.2(14) . . ?
C3 C2 C3A 22.3(17) . . ?
C4 C2 C3A 121.1(17) . . ?
C3 C2 C1 113.1(16) . . ?
C4 C2 C1 127.2(11) . . ?
C3A C2 C1 109.8(18) . . ?
C2 C3 C3 121.8(13) . 10 ?
C2 C3 H3 119.1 . . ?
C3 C3 H3 119.1 10 . ?
C3A C3A C2 118.2(16) 10 . ?
C3A C3A H3A 120.9 10 . ?
C2 C3A H3A 120.9 . . ?
C6A C6A C5 120.3(19) 10 . ?
C6A C6A H6A 119.8 10 . ?
C5 C6A H6A 119.8 . . ?
C6B C6B C5 122.5(17) 10 . ?
C6B C6B H6B 118.7 10 . ?
C5 C6B H6B 118.7 . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        22.99
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.981
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.133
#######################################################################
#
#                 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_5
_database_code_depnum_ccdc_archive 'CCDC 945495'
#TrackingRef '- cif.cif' 


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H12 N6 O5 Zn2'
_chemical_formula_weight         523.08

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   13.628(5)
_cell_length_b                   13.644(5)
_cell_length_c                   19.080(5)
_cell_angle_alpha                109.41
_cell_angle_beta                 91.29
_cell_angle_gamma                90.88
_cell_volume                     3344.3(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16642
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      24.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_T_max  0.7026
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16642
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         24.42
_reflns_number_total             10891
_reflns_number_gt                6900
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
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
_platon_squeeze_void_content
1 0.002 -0.047 0.501 1641 488 ' '
_platon_squeeze_details          
;
;

_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)+(0.0696P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10891
_refine_ls_number_parameters     630
_refine_ls_number_restraints     2322
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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 0.6896(3) -0.0847(3) -0.0818(2) 0.0335(11) Uani 1 1 d U . .
H1A H 0.6990 -0.1481 -0.1187 0.040 Uiso 1 1 calc R . .
C2 C 0.7146(3) 0.0630(3) -0.0047(2) 0.0329(10) Uani 1 1 d U . .
H2A H 0.7452 0.1253 0.0238 0.040 Uiso 1 1 calc R . .
C3 C 0.4662(3) 0.3457(3) 0.0852(2) 0.0318(10) Uani 1 1 d U . .
H3A H 0.4265 0.3519 0.1254 0.038 Uiso 1 1 calc R . .
C4 C 0.5624(3) 0.2865(3) -0.0018(2) 0.0324(10) Uani 1 1 d U . .
H4A H 0.6046 0.2427 -0.0350 0.039 Uiso 1 1 calc R . .
C5 C 0.9348(3) 0.2126(3) -0.0030(2) 0.0333(10) Uani 1 1 d U . .
H5A H 0.8866 0.2262 -0.0336 0.040 Uiso 1 1 calc R . .
C6 C 1.0455(4) 0.2330(4) 0.0777(3) 0.0420(12) Uani 1 1 d U . .
H6A H 1.0923 0.2636 0.1152 0.050 Uiso 1 1 calc R . .
C7 C 0.7828(3) 0.4402(3) 0.0041(3) 0.0346(10) Uani 1 1 d U . .
H7A H 0.7537 0.4088 0.0352 0.042 Uiso 1 1 calc R . .
C8 C 0.8031(3) 0.5091(4) -0.0770(3) 0.0389(12) Uani 1 1 d U . .
H8A H 0.7908 0.5364 -0.1149 0.047 Uiso 1 1 calc R . .
C9 C 0.5526(10) 0.1507(12) 0.2933(7) 0.0678(17) Uani 0.50 1 d PGU A 1
C10 C 0.4985(8) 0.2038(9) 0.3523(6) 0.0725(17) Uani 0.50 1 d PGU A 1
H10A H 0.4542 0.2527 0.3478 0.087 Uiso 0.50 1 calc PR A 1
C11 C 0.5091(7) 0.1855(8) 0.4179(5) 0.0732(16) Uani 0.50 1 d PGU A 1
H11A H 0.4720 0.2218 0.4582 0.088 Uiso 0.50 1 calc PR A 1
C12 C 0.5739(7) 0.1140(9) 0.4244(6) 0.0699(16) Uani 0.50 1 d PGU A 1
C13 C 0.6280(9) 0.0608(11) 0.3654(7) 0.0726(17) Uani 0.50 1 d PGU A 1
H13A H 0.6723 0.0119 0.3699 0.087 Uiso 0.50 1 calc PR A 1
C14 C 0.6174(11) 0.0792(13) 0.2999(7) 0.0703(17) Uani 0.50 1 d PGU A 1
H14A H 0.6545 0.0428 0.2595 0.084 Uiso 0.50 1 calc PR A 1
C15 C 0.5785(7) 0.1607(8) 0.5576(5) 0.0699(16) Uani 0.50 1 d PGU A 1
C16 C 0.5278(9) 0.1395(11) 0.6130(6) 0.0740(17) Uani 0.50 1 d PGU A 1
H16A H 0.4895 0.0789 0.6019 0.089 Uiso 0.50 1 calc PR A 1
C17 C 0.5340(12) 0.2081(12) 0.6850(7) 0.0708(17) Uani 0.50 1 d PGU A 1
H17A H 0.4999 0.1938 0.7223 0.085 Uiso 0.50 1 calc PR A 1
C18 C 0.5909(13) 0.2981(12) 0.7016(7) 0.0662(17) Uani 0.50 1 d PGU A 1
C19 C 0.6416(11) 0.3193(12) 0.6462(7) 0.0709(18) Uani 0.35 1 d PGU A 1
H19A H 0.6799 0.3799 0.6574 0.085 Uiso 0.35 1 calc PR A 1
C20 C 0.6354(8) 0.2507(9) 0.5743(6) 0.0729(16) Uani 0.50 1 d PGU A 1
H20A H 0.6695 0.2650 0.5370 0.087 Uiso 0.50 1 calc PR A 1
C9A C 0.5726(10) 0.1567(11) 0.2918(7) 0.0671(17) Uani 0.50 1 d PGU A 2
C10A C 0.5406(7) 0.2235(9) 0.3581(6) 0.0702(17) Uani 0.50 1 d PGU A 2
H10B H 0.5028 0.2800 0.3586 0.084 Uiso 0.50 1 calc PR A 2
C11A C 0.5644(7) 0.2069(8) 0.4236(5) 0.0703(16) Uani 0.50 1 d PGU A 2
H11B H 0.5427 0.2521 0.4684 0.084 Uiso 0.50 1 calc PR A 2
C12A C 0.6202(7) 0.1235(8) 0.4229(5) 0.0693(16) Uani 0.50 1 d PGU A 2
C13A C 0.6522(10) 0.0566(11) 0.3566(7) 0.0737(16) Uani 0.50 1 d PGU A 2
H13B H 0.6900 0.0002 0.3561 0.088 Uiso 0.50 1 calc PR A 2
C14A C 0.6284(12) 0.0732(13) 0.2910(7) 0.0710(17) Uani 0.50 1 d PGU A 2
H14B H 0.6501 0.0280 0.2462 0.085 Uiso 0.50 1 calc PR A 2
C15A C 0.6244(7) 0.1664(8) 0.5573(5) 0.0690(15) Uani 0.50 1 d PGU A 2
C16A C 0.5593(9) 0.1403(10) 0.6020(6) 0.0707(17) Uani 0.50 1 d PGU A 2
H16B H 0.5228 0.0784 0.5839 0.085 Uiso 0.50 1 calc PR A 2
C17A C 0.5479(12) 0.2049(12) 0.6731(7) 0.0711(17) Uani 0.50 1 d PGU A 2
H17B H 0.5036 0.1871 0.7035 0.085 Uiso 0.50 1 calc PR A 2
C18A C 0.6016(12) 0.2957(11) 0.6997(7) 0.0664(17) Uani 0.50 1 d PGU A 2
C19A C 0.6667(9) 0.3218(9) 0.6550(6) 0.0794(15) Uani 0.65 1 d PGU A 2
H19B H 0.7032 0.3836 0.6731 0.095 Uiso 0.65 1 calc PR A 2
C20A C 0.6781(7) 0.2571(8) 0.5839(5) 0.0760(15) Uani 0.50 1 d PGU A 2
H20B H 0.7224 0.2749 0.5535 0.091 Uiso 0.50 1 calc PR A 2
C21 C 0.5374(5) 0.1683(5) 0.2188(3) 0.0632(13) Uani 1 1 d U . .
C22 C 0.5976(5) 0.3681(5) 0.7793(3) 0.0626(12) Uani 1 1 d U . .
C23 C 1.0448(10) 0.1146(9) 0.2982(6) 0.0868(19) Uani 0.50 1 d PGU B 1
C24 C 0.9770(9) 0.0438(8) 0.3086(6) 0.0907(19) Uani 0.50 1 d PGU B 1
H24A H 0.9569 -0.0143 0.2688 0.109 Uiso 0.50 1 calc PR B 1
C25 C 0.9394(8) 0.0600(8) 0.3786(6) 0.0921(18) Uani 0.50 1 d PGU B 1
H25A H 0.8941 0.0127 0.3856 0.111 Uiso 0.50 1 calc PR B 1
C26 C 0.9696(8) 0.1469(8) 0.4382(5) 0.0949(17) Uani 0.50 1 d PGU B 1
C27 C 1.0373(8) 0.2176(8) 0.4277(5) 0.0943(16) Uani 0.50 1 d PGU B 1
H27A H 1.0575 0.2757 0.4675 0.113 Uiso 0.50 1 calc PR B 1
C28 C 1.0750(9) 0.2015(8) 0.3577(6) 0.0915(19) Uani 0.50 1 d PGU B 1
H28A H 1.1203 0.2488 0.3507 0.110 Uiso 0.50 1 calc PR B 1
C29 C 0.9541(8) 0.2405(8) 0.5713(5) 0.1007(9) Uani 0.50 1 d PGU B 1
C30 C 0.9086(8) 0.3334(8) 0.5861(5) 0.1007(9) Uani 0.50 1 d PGU B 1
H30A H 0.8654 0.3439 0.5510 0.121 Uiso 0.50 1 calc PR B 1
C31 C 0.9265(9) 0.4108(8) 0.6523(6) 0.1007(9) Uani 0.50 1 d PGU B 1
H31A H 0.8955 0.4740 0.6624 0.121 Uiso 0.50 1 calc PR B 1
C32 C 0.9900(9) 0.3953(8) 0.7039(5) 0.1007(9) Uani 0.50 1 d PGU B 1
C33 C 1.0355(9) 0.3024(8) 0.6891(5) 0.1007(9) Uani 0.50 1 d PGU B 1
H33A H 1.0787 0.2919 0.7242 0.121 Uiso 0.50 1 calc PR B 1
C34 C 1.0176(8) 0.2250(8) 0.6229(6) 0.1007(9) Uani 0.50 1 d PGU B 1
H34A H 1.0486 0.1618 0.6128 0.121 Uiso 0.50 1 calc PR B 1
C23A C 1.0390(10) 0.1433(9) 0.2964(6) 0.0849(19) Uani 0.50 1 d PGU B 2
C24A C 0.9653(9) 0.0861(8) 0.3123(6) 0.0908(19) Uani 0.50 1 d PGU B 2
H24B H 0.9481 0.0208 0.2789 0.109 Uiso 0.50 1 calc PR B 2
C25A C 0.9170(8) 0.1246(8) 0.3772(6) 0.0936(17) Uani 0.50 1 d PGU B 2
H25B H 0.8667 0.0856 0.3880 0.112 Uiso 0.50 1 calc PR B 2
C26A C 0.9423(8) 0.2203(9) 0.4261(5) 0.0966(17) Uani 0.50 1 d PGU B 2
C27A C 1.0160(8) 0.2775(8) 0.4102(5) 0.0964(16) Uani 0.50 1 d PGU B 2
H27B H 1.0333 0.3428 0.4436 0.116 Uiso 0.50 1 calc PR B 2
C28A C 1.0644(9) 0.2390(8) 0.3453(6) 0.094(2) Uani 0.50 1 d PGU B 2
H28B H 1.1146 0.2781 0.3344 0.112 Uiso 0.50 1 calc PR B 2
C29A C 0.9310(8) 0.3286(8) 0.5505(5) 0.1019(9) Uani 0.50 1 d PGU B 2
C30A C 0.8838(8) 0.4195(8) 0.5870(5) 0.1019(9) Uani 0.50 1 d PGU B 2
H30B H 0.8381 0.4458 0.5614 0.122 Uiso 0.50 1 calc PR B 2
C31A C 0.9045(9) 0.4713(8) 0.6615(6) 0.1019(9) Uani 0.50 1 d PGU B 2
H31B H 0.8727 0.5325 0.6861 0.122 Uiso 0.50 1 calc PR B 2
C32A C 0.9723(9) 0.4321(9) 0.6994(5) 0.1019(9) Uani 0.50 1 d PGU B 2
C33A C 1.0195(9) 0.3412(8) 0.6629(5) 0.1019(9) Uani 0.50 1 d PGU B 2
H33B H 1.0652 0.3149 0.6885 0.122 Uiso 0.50 1 calc PR B 2
C34A C 0.9988(8) 0.2895(8) 0.5884(5) 0.1019(9) Uani 0.50 1 d PGU B 2
H34B H 1.0306 0.2282 0.5638 0.122 Uiso 0.50 1 calc PR B 2
C35 C 1.0816(6) 0.1011(6) 0.2225(4) 0.0762(14) Uani 1 1 d U . .
C36 C 0.9954(8) 0.4801(7) 0.7819(5) 0.0940(16) Uani 1 1 d U . .
N1 N 0.7614(2) -0.0131(3) -0.05297(19) 0.0291(8) Uani 1 1 d . . .
N2 N 0.6218(3) 0.0426(3) -0.00086(18) 0.0282(8) Uani 1 1 d . A .
N3 N 0.6044(2) -0.0547(3) -0.05177(19) 0.0286(8) Uani 1 1 d . . .
N4 N 0.5185(3) 0.2621(3) 0.05258(19) 0.0284(8) Uani 1 1 d . A .
N5 N 0.5397(2) 0.3783(3) -0.00311(18) 0.0269(8) Uani 1 1 d . . .
N6 N 0.4763(2) 0.4192(3) 0.05460(18) 0.0287(8) Uani 1 1 d . . .
N7 N 0.9875(3) 0.2864(3) 0.0487(2) 0.0344(9) Uani 1 1 d . . .
N8 N 0.9589(3) 0.1191(3) -0.00543(19) 0.0297(9) Uani 1 1 d . . .
N9 N 1.0305(3) 0.1307(3) 0.0481(2) 0.0321(9) Uani 1 1 d . B .
N10 N 0.7330(3) 0.4665(3) -0.0467(2) 0.0330(9) Uani 1 1 d . . .
N11 N 0.8896(3) 0.5079(3) -0.0475(2) 0.0324(9) Uani 1 1 d . . .
N12 N 0.8771(3) 0.4624(3) 0.0068(2) 0.0344(9) Uani 1 1 d . . .
O1 O 0.5838(3) 0.1133(3) 0.1644(2) 0.0598(10) Uani 1 1 d . A .
O2 O 0.4754(4) 0.2282(4) 0.2111(2) 0.0822(14) Uani 1 1 d . A .
O3A O 0.5875(12) 0.0878(17) 0.4887(9) 0.109(3) Uani 0.50 1 d P A 1
O3B O 0.6339(12) 0.0930(17) 0.4862(9) 0.109(3) Uani 0.50 1 d P A 2
O4 O 0.5589(3) 0.3358(3) 0.82742(19) 0.0561(10) Uani 1 1 d . . .
O5 O 0.6366(3) 0.4571(3) 0.7974(2) 0.0670(11) Uani 1 1 d . A .
O6 O 1.0492(3) 0.0189(3) 0.17364(19) 0.0641(11) Uani 1 1 d . B .
O7 O 1.1433(3) 0.1584(3) 0.2063(2) 0.0743(12) Uani 1 1 d . B .
O8 O 0.8878(11) 0.2125(10) 0.4939(5) 0.109(3) Uani 0.42 1 d P B 1
O8A O 0.886(2) 0.3070(16) 0.4821(9) 0.109(3) Uani 0.23 1 d P B 2
O8B O 0.9367(13) 0.1457(11) 0.5089(6) 0.109(3) Uani 0.35 1 d P C 3
O9 O 0.9332(5) 0.5523(4) 0.8027(3) 0.1134(19) Uani 1 1 d . B .
O10 O 1.0534(4) 0.4627(4) 0.8234(3) 0.0979(16) Uani 1 1 d . . .
Zn1 Zn 0.52714(4) 0.12947(4) 0.07489(3) 0.02677(14) Uani 1 1 d . . .
Zn2 Zn 0.58982(4) 0.44493(4) -0.07691(3) 0.02726(14) Uani 1 1 d . . .
Zn3 Zn 0.98185(4) 0.44116(4) 0.07657(3) 0.03122(15) Uani 1 1 d . . .
Zn4 Zn 1.09608(4) 0.01855(4) 0.07753(3) 0.02857(14) Uani 1 1 d . . .


_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
C1 N3 1.317(5) . ?
C1 N1 1.342(5) . ?
C1 H1A 0.9300 . ?
C2 N2 1.300(5) . ?
C2 N1 1.320(5) . ?
C2 H2A 0.9300 . ?
C3 N6 1.324(5) . ?
C3 N4 1.331(5) . ?
C3 H3A 0.9300 . ?
C4 N5 1.302(5) . ?
C4 N4 1.341(5) . ?
C4 H4A 0.9300 . ?
C5 N8 1.309(5) . ?
C5 N7 1.337(5) . ?
C5 H5A 0.9300 . ?
C6 N7 1.315(5) . ?
C6 N9 1.331(5) . ?
C6 H6A 0.9300 . ?
C7 N12 1.313(5) . ?
C7 N10 1.319(5) . ?
C7 H7A 0.9300 . ?
C8 N11 1.298(5) . ?
C8 N10 1.347(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.360(7) . ?
C9 C14 1.360(7) . ?
C9 C21 1.529(14) . ?
C10 C11 1.360(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.360(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.360(7) . ?
C12 O3A 1.40(2) . ?
C13 C14 1.360(7) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 O3A 1.37(2) . ?
C15 C16 1.382(8) . ?
C15 C20 1.382(8) . ?
C16 C17 1.381(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.381(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.381(8) . ?
C18 C22 1.473(14) . ?
C19 C20 1.382(8) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C9A C14A 1.376(7) . ?
C9A C10A 1.376(7) . ?
C9A C21 1.521(14) . ?
C10A C11A 1.376(7) . ?
C10A H10B 0.9300 . ?
C11A C12A 1.376(7) . ?
C11A H11B 0.9300 . ?
C12A C13A 1.376(7) . ?
C12A O3B 1.41(2) . ?
C13A C14A 1.376(7) . ?
C13A H13B 0.9300 . ?
C14A H14B 0.9300 . ?
C15A C20A 1.365(8) . ?
C15A C16A 1.365(8) . ?
C15A O3B 1.40(2) . ?
C16A C17A 1.365(8) . ?
C16A H16B 0.9300 . ?
C17A C18A 1.365(8) . ?
C17A H17B 0.9300 . ?
C18A C19A 1.365(8) . ?
C18A C22 1.516(13) . ?
C19A C20A 1.365(8) . ?
C19A H19B 0.9300 . ?
C20A H20B 0.9300 . ?
C21 O2 1.224(7) . ?
C21 O1 1.252(7) . ?
C22 O5 1.252(7) . ?
C22 O4 1.264(6) . ?
C22 Zn2 2.596(6) 1_556 ?
C23 C24 1.390(6) . ?
C23 C28 1.391(6) . ?
C23 C35 1.494(12) . ?
C24 C25 1.391(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.391(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.391(6) . ?
C26 O8 1.620(16) . ?
C27 C28 1.391(6) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.365(6) . ?
C29 C34 1.366(6) . ?
C29 O8 1.643(14) . ?
C30 C31 1.366(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.366(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.365(6) . ?
C32 C36 1.552(12) . ?
C33 C34 1.366(6) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C23A C24A 1.363(7) . ?
C23A C28A 1.363(7) . ?
C23A C35 1.471(12) . ?
C24A C25A 1.363(7) . ?
C24A H24B 0.9300 . ?
C25A C26A 1.363(7) . ?
C25A H25B 0.9300 . ?
C26A C27A 1.363(7) . ?
C26A O8A 1.53(2) . ?
C27A C28A 1.363(7) . ?
C27A H27B 0.9300 . ?
C28A H28B 0.9300 . ?
C29A O8A 1.37(2) . ?
C29A C30A 1.381(6) . ?
C29A C34A 1.381(6) . ?
C30A C31A 1.381(6) . ?
C30A H30B 0.9300 . ?
C31A C32A 1.381(6) . ?
C31A H31B 0.9300 . ?
C32A C33A 1.381(6) . ?
C32A C36 1.513(12) . ?
C33A C34A 1.381(6) . ?
C33A H33B 0.9300 . ?
C34A H34B 0.9300 . ?
C35 O7 1.250(8) . ?
C35 O6 1.263(7) . ?
C36 O10 1.188(10) . ?
C36 O9 1.275(10) . ?
C36 Zn3 2.562(8) 2_766 ?
N1 Zn4 2.004(3) 2_755 ?
N2 N3 1.373(4) . ?
N2 Zn1 2.037(4) . ?
N3 Zn1 2.014(3) 2_655 ?
N4 Zn1 1.996(3) . ?
N5 N6 1.385(5) . ?
N5 Zn2 2.038(3) . ?
N6 Zn2 1.993(4) 2_665 ?
N7 Zn3 2.001(4) . ?
N8 N9 1.365(4) . ?
N8 Zn4 2.043(3) 2_755 ?
N9 Zn4 2.011(4) . ?
N10 Zn2 2.011(4) . ?
N11 N12 1.385(4) . ?
N11 Zn3 2.031(4) 2_765 ?
N12 Zn3 2.019(4) . ?
O1 Zn1 1.938(3) . ?
O4 Zn2 1.966(3) 1_556 ?
O6 Zn4 1.954(3) . ?
O10 Zn3 1.998(5) 2_766 ?
Zn1 N3 2.014(3) 2_655 ?
Zn2 O4 1.966(3) 1_554 ?
Zn2 N6 1.993(4) 2_665 ?
Zn2 C22 2.596(6) 1_554 ?
Zn3 O10 1.998(5) 2_766 ?
Zn3 N11 2.031(4) 2_765 ?
Zn3 C36 2.562(8) 2_766 ?
Zn4 N1 2.004(4) 2_755 ?
Zn4 N8 2.043(3) 2_755 ?

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
N3 C1 N1 112.3(4) . . ?
N3 C1 H1A 123.9 . . ?
N1 C1 H1A 123.9 . . ?
N2 C2 N1 113.7(4) . . ?
N2 C2 H2A 123.1 . . ?
N1 C2 H2A 123.1 . . ?
N6 C3 N4 113.2(4) . . ?
N6 C3 H3A 123.4 . . ?
N4 C3 H3A 123.4 . . ?
N5 C4 N4 112.8(4) . . ?
N5 C4 H4A 123.6 . . ?
N4 C4 H4A 123.6 . . ?
N8 C5 N7 112.1(4) . . ?
N8 C5 H5A 123.9 . . ?
N7 C5 H5A 123.9 . . ?
N7 C6 N9 113.2(4) . . ?
N7 C6 H6A 123.4 . . ?
N9 C6 H6A 123.4 . . ?
N12 C7 N10 113.7(4) . . ?
N12 C7 H7A 123.1 . . ?
N10 C7 H7A 123.1 . . ?
N11 C8 N10 112.6(4) . . ?
N11 C8 H8A 123.7 . . ?
N10 C8 H8A 123.7 . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C21 119.8(9) . . ?
C14 C9 C21 120.2(9) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 O3A 116.0(11) . . ?
C11 C12 O3A 124.0(10) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C9 C14 H14A 120.0 . . ?
O3A C15 C16 121.8(10) . . ?
O3A C15 C20 117.4(10) . . ?
C16 C15 C20 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C22 121.6(10) . . ?
C17 C18 C22 118.4(10) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
C14A C9A C10A 120.0 . . ?
C14A C9A C21 119.8(8) . . ?
C10A C9A C21 119.9(8) . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10B 120.0 . . ?
C9A C10A H10B 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
C12A C11A H11B 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A O3B 122.4(10) . . ?
C13A C12A O3B 116.8(11) . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13B 120.0 . . ?
C12A C13A H13B 120.0 . . ?
C13A C14A C9A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
C9A C14A H14B 120.0 . . ?
C20A C15A C16A 120.0 . . ?
C20A C15A O3B 124.2(9) . . ?
C16A C15A O3B 115.8(9) . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16B 120.0 . . ?
C15A C16A H16B 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17B 120.0 . . ?
C18A C17A H17B 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A C22 116.9(9) . . ?
C17A C18A C22 123.0(9) . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19B 120.0 . . ?
C18A C19A H19B 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20B 120.0 . . ?
C15A C20A H20B 120.0 . . ?
O2 C21 O1 120.8(5) . . ?
O2 C21 C9A 126.5(7) . . ?
O1 C21 C9A 112.6(8) . . ?
O2 C21 C9 120.8(8) . . ?
O1 C21 C9 118.2(8) . . ?
C9A C21 C9 10.8(10) . . ?
O5 C22 O4 120.9(5) . . ?
O5 C22 C18 122.2(8) . . ?
O4 C22 C18 116.8(8) . . ?
O5 C22 C18A 119.8(7) . . ?
O4 C22 C18A 119.2(8) . . ?
C18 C22 C18A 5.6(13) . . ?
O5 C22 Zn2 74.0(3) . 1_556 ?
O4 C22 Zn2 47.1(3) . 1_556 ?
C18 C22 Zn2 163.7(7) . 1_556 ?
C18A C22 Zn2 164.4(7) . 1_556 ?
C24 C23 C28 120.0 . . ?
C24 C23 C35 120.5(8) . . ?
C28 C23 C35 119.4(8) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 O8 107.6(8) . . ?
C25 C26 O8 118.9(8) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C23 C28 C27 120.0 . . ?
C23 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 O8 81.9(8) . . ?
C34 C29 O8 158.1(8) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C36 122.4(8) . . ?
C31 C32 C36 117.0(8) . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C29 C34 H34A 120.0 . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A C35 116.9(8) . . ?
C28A C23A C35 122.8(8) . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24B 120.0 . . ?
C23A C24A H24B 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25B 120.0 . . ?
C26A C25A H25B 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A O8A 100.1(11) . . ?
C25A C26A O8A 134.4(12) . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27B 120.0 . . ?
C28A C27A H27B 120.0 . . ?
C23A C28A C27A 120.0 . . ?
C23A C28A H28B 120.0 . . ?
C27A C28A H28B 120.0 . . ?
O8A C29A C30A 98.4(12) . . ?
O8A C29A C34A 141.6(12) . . ?
C30A C29A C34A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30B 120.0 . . ?
C31A C30A H30B 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31B 120.0 . . ?
C32A C31A H31B 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A C36 116.3(8) . . ?
C31A C32A C36 123.6(8) . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33B 120.0 . . ?
C32A C33A H33B 120.0 . . ?
C33A C34A C29A 120.0 . . ?
C33A C34A H34B 120.0 . . ?
C29A C34A H34B 120.0 . . ?
O7 C35 O6 120.5(6) . . ?
O7 C35 C23A 116.2(8) . . ?
O6 C35 C23A 122.7(8) . . ?
O7 C35 C23 126.3(8) . . ?
O6 C35 C23 113.0(7) . . ?
C23A C35 C23 16.0(8) . . ?
O10 C36 O9 123.0(8) . . ?
O10 C36 C32A 134.0(10) . . ?
O9 C36 C32A 103.0(9) . . ?
O10 C36 C32 113.4(10) . . ?
O9 C36 C32 122.7(9) . . ?
C32A C36 C32 22.2(6) . . ?
O10 C36 Zn3 49.1(4) . 2_766 ?
O9 C36 Zn3 74.0(5) . 2_766 ?
C32A C36 Zn3 174.9(7) . 2_766 ?
C32 C36 Zn3 158.3(7) . 2_766 ?
C2 N1 C1 102.7(4) . . ?
C2 N1 Zn4 128.3(3) . 2_755 ?
C1 N1 Zn4 129.0(3) . 2_755 ?
C2 N2 N3 105.8(3) . . ?
C2 N2 Zn1 126.5(3) . . ?
N3 N2 Zn1 127.2(3) . . ?
C1 N3 N2 105.5(3) . . ?
C1 N3 Zn1 129.1(3) . 2_655 ?
N2 N3 Zn1 125.5(3) . 2_655 ?
C3 N4 C4 102.9(3) . . ?
C3 N4 Zn1 129.5(3) . . ?
C4 N4 Zn1 127.6(3) . . ?
C4 N5 N6 106.5(3) . . ?
C4 N5 Zn2 125.4(3) . . ?
N6 N5 Zn2 128.1(3) . . ?
C3 N6 N5 104.6(3) . . ?
C3 N6 Zn2 130.1(3) . 2_665 ?
N5 N6 Zn2 125.1(2) . 2_665 ?
C6 N7 C5 103.3(4) . . ?
C6 N7 Zn3 127.4(3) . . ?
C5 N7 Zn3 129.3(3) . . ?
C5 N8 N9 106.9(3) . . ?
C5 N8 Zn4 126.9(3) . 2_755 ?
N9 N8 Zn4 126.2(3) . 2_755 ?
C6 N9 N8 104.5(3) . . ?
C6 N9 Zn4 127.7(3) . . ?
N8 N9 Zn4 127.8(3) . . ?
C7 N10 C8 102.7(4) . . ?
C7 N10 Zn2 130.0(3) . . ?
C8 N10 Zn2 127.2(3) . . ?
C8 N11 N12 106.2(3) . . ?
C8 N11 Zn3 127.1(3) . 2_765 ?
N12 N11 Zn3 126.7(3) . 2_765 ?
C7 N12 N11 104.8(3) . . ?
C7 N12 Zn3 128.4(3) . . ?
N11 N12 Zn3 126.8(3) . . ?
C21 O1 Zn1 108.4(4) . . ?
C15 O3A C12 120.8(18) . . ?
C15A O3B C12A 119.6(18) . . ?
C22 O4 Zn2 104.8(4) . 1_556 ?
C35 O6 Zn4 107.7(4) . . ?
C26 O8 C29 97.3(10) . . ?
C29A O8A C26A 108.2(17) . . ?
C36 O10 Zn3 104.2(6) . 2_766 ?
O1 Zn1 N4 126.19(15) . . ?
O1 Zn1 N3 109.17(15) . 2_655 ?
N4 Zn1 N3 108.83(14) . 2_655 ?
O1 Zn1 N2 99.49(16) . . ?
N4 Zn1 N2 104.36(14) . . ?
N3 Zn1 N2 106.81(13) 2_655 . ?
O4 Zn2 N6 118.38(14) 1_554 2_665 ?
O4 Zn2 N10 115.74(16) 1_554 . ?
N6 Zn2 N10 110.79(14) 2_665 . ?
O4 Zn2 N5 101.79(15) 1_554 . ?
N6 Zn2 N5 106.69(13) 2_665 . ?
N10 Zn2 N5 100.93(14) . . ?
O4 Zn2 C22 28.08(17) 1_554 1_554 ?
N6 Zn2 C22 106.17(16) 2_665 1_554 ?
N10 Zn2 C22 101.75(18) . 1_554 ?
N5 Zn2 C22 129.65(18) . 1_554 ?
O10 Zn3 N7 124.72(19) 2_766 . ?
O10 Zn3 N12 104.37(19) 2_766 . ?
N7 Zn3 N12 103.70(14) . . ?
O10 Zn3 N11 108.70(17) 2_766 2_765 ?
N7 Zn3 N11 107.54(15) . 2_765 ?
N12 Zn3 N11 106.39(14) . 2_765 ?
O10 Zn3 C36 26.7(3) 2_766 2_766 ?
N7 Zn3 C36 108.0(2) . 2_766 ?
N12 Zn3 C36 131.0(3) . 2_766 ?
N11 Zn3 C36 98.5(2) 2_765 2_766 ?
O6 Zn4 N1 123.17(16) . 2_755 ?
O6 Zn4 N9 109.91(16) . . ?
N1 Zn4 N9 110.21(14) 2_755 . ?
O6 Zn4 N8 103.22(16) . 2_755 ?
N1 Zn4 N8 102.56(14) 2_755 2_755 ?
N9 Zn4 N8 105.94(13) . 2_755 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        24.42
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.009
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.098
