# Electronic Supplementary Material (ESI) for ChemComm.
# 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
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C18 H12 N6),(Zn1 I2)'
_chemical_formula_sum            'C18 H12 I2 N6 Zn'
_chemical_formula_weight         631.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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'
I I -0.4928 1.7194 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3006 1.3591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   8.6889(1)
_cell_length_b                   12.4675(1)
_cell_length_c                   19.3325(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3245(2)
_cell_angle_gamma                90.00
_cell_volume                     2085.23(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    52110
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      31.92

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    3.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_T_max  0.6065

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.68890
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'KEK PF-AR NW2 beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_measurement_device_type  'RIGAKU Mercury CCD system'
_diffrn_measurement_method       'oscillation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52110
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         31.92
_reflns_number_total             7877
_reflns_number_gt                6200
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'Crystal Clear (Molecular Structure Corporation, 2001)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX

_refine_special_details          
;
 Large residual electron density peaks sit around iodine atoms.
 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)+(0.0722P)²+0.0609P] 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         7877
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1272
_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
Zn1 Zn -0.57626(3) 0.56041(2) 0.162039(15) 0.03928(8) Uani 1 1 d . . .
I1 I -0.42491(3) 0.736813(17) 0.163751(14) 0.06568(9) Uani 1 1 d . . .
I2 I -0.84537(2) 0.53953(2) 0.102473(13) 0.06433(9) Uani 1 1 d . . .
C1 C 0.1485(3) 0.16937(19) 0.06154(13) 0.0396(4) Uani 1 1 d . . .
C2 C 0.2955(3) 0.1464(2) 0.10377(14) 0.0411(5) Uani 1 1 d . . .
C3 C 0.3948(3) 0.0676(3) 0.08343(18) 0.0536(7) Uani 1 1 d . . .
H3 H 0.3726 0.0310 0.0418 0.064 Uiso 1 1 calc R . .
C4 C 0.5267(4) 0.0445(3) 0.1258(3) 0.0680(9) Uani 1 1 d . . .
H4 H 0.5912 -0.0091 0.1116 0.082 Uiso 1 1 calc R . .
C5 C 0.4732(5) 0.1695(3) 0.2040(2) 0.0735(10) Uani 1 1 d . . .
H5 H 0.5010 0.2067 0.2449 0.088 Uiso 1 1 calc R . .
C6 C 0.3347(4) 0.1972(3) 0.16600(17) 0.0594(7) Uani 1 1 d . . .
H6 H 0.2702 0.2490 0.1824 0.071 Uiso 1 1 calc R . .
C7 C -0.0920(3) 0.24045(18) 0.04972(13) 0.0378(4) Uani 1 1 d . . .
C8 C -0.2121(3) 0.30902(19) 0.07738(11) 0.0373(4) Uani 1 1 d . . .
C9 C -0.1768(3) 0.3663(2) 0.13863(14) 0.0462(5) Uani 1 1 d . . .
H9 H -0.0816 0.3582 0.1643 0.055 Uiso 1 1 calc R . .
C10 C -0.2875(3) 0.4356(2) 0.16024(14) 0.0490(6) Uani 1 1 d . . .
H10 H -0.2632 0.4758 0.2003 0.059 Uiso 1 1 calc R . .
C11 C -0.4630(3) 0.3895(2) 0.06833(13) 0.0438(5) Uani 1 1 d . . .
H11 H -0.5612 0.3961 0.0451 0.053 Uiso 1 1 calc R . .
C12 C -0.3573(3) 0.3202(2) 0.04236(13) 0.0439(5) Uani 1 1 d . . .
H12 H -0.3839 0.2817 0.0018 0.053 Uiso 1 1 calc R . .
C13 C -0.0097(3) 0.13901(19) -0.03557(12) 0.0389(4) Uani 1 1 d . . .
C14 C -0.0351(3) 0.0893(2) -0.10568(12) 0.0383(4) Uani 1 1 d . . .
C15 C -0.1613(3) 0.1147(2) -0.15183(13) 0.0441(5) Uani 1 1 d . . .
H15 H -0.2348 0.1637 -0.1397 0.053 Uiso 1 1 calc R . .
C16 C -0.1763(3) 0.0656(2) -0.21661(13) 0.0433(5) Uani 1 1 d . . .
H16 H -0.2617 0.0821 -0.2474 0.052 Uiso 1 1 calc R . .
C17 C 0.0484(3) -0.0301(2) -0.19133(13) 0.0434(5) Uani 1 1 d . . .
H17 H 0.1196 -0.0802 -0.2043 0.052 Uiso 1 1 calc R . .
C18 C 0.0713(3) 0.0155(2) -0.12590(13) 0.0427(5) Uani 1 1 d . . .
H18 H 0.1570 -0.0032 -0.0959 0.051 Uiso 1 1 calc R . .
N1 N -0.1268(3) 0.19401(18) -0.01216(10) 0.0409(4) Uani 1 1 d . . .
N2 N 0.1279(3) 0.12258(18) -0.00089(11) 0.0427(4) Uani 1 1 d . . .
N3 N 0.0432(3) 0.23138(17) 0.08879(11) 0.0409(4) Uani 1 1 d . . .
N4 N 0.5681(4) 0.0933(3) 0.1853(2) 0.0737(8) Uani 1 1 d . . .
N5 N -0.4268(3) 0.44724(17) 0.12635(11) 0.0401(4) Uani 1 1 d . . .
N6 N -0.0718(2) -0.00486(18) -0.23648(10) 0.0395(4) Uani 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
Zn1 N6 2.077(2) 4_566 ?
Zn1 N5 2.078(2) . ?
Zn1 I2 2.5222(4) . ?
Zn1 I1 2.5611(4) . ?
C1 N2 1.337(3) . ?
C1 N3 1.342(3) . ?
C1 C2 1.479(4) . ?
C2 C6 1.374(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.376(5) . ?
C4 N4 1.322(5) . ?
C5 N4 1.330(5) . ?
C5 C6 1.394(5) . ?
C7 N1 1.338(3) . ?
C7 N3 1.341(3) . ?
C7 C8 1.487(3) . ?
C8 C12 1.383(4) . ?
C8 C9 1.392(3) . ?
C9 C10 1.386(4) . ?
C10 N5 1.330(4) . ?
C11 N5 1.346(3) . ?
C11 C12 1.388(4) . ?
C13 N2 1.331(3) . ?
C13 N1 1.340(3) . ?
C13 C14 1.488(3) . ?
C14 C15 1.384(4) . ?
C14 C18 1.386(3) . ?
C15 C16 1.389(3) . ?
C16 N6 1.345(3) . ?
C17 N6 1.335(3) . ?
C17 C18 1.384(3) . ?
N6 Zn1 2.077(2) 4_665 ?

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
N6 Zn1 N5 97.45(9) 4_566 . ?
N6 Zn1 I2 109.40(6) 4_566 . ?
N5 Zn1 I2 111.08(6) . . ?
N6 Zn1 I1 108.03(6) 4_566 . ?
N5 Zn1 I1 104.56(6) . . ?
I2 Zn1 I1 123.209(14) . . ?
N2 C1 N3 124.5(2) . . ?
N2 C1 C2 116.7(2) . . ?
N3 C1 C2 118.7(2) . . ?
C6 C2 C3 117.6(3) . . ?
C6 C2 C1 121.7(2) . . ?
C3 C2 C1 120.6(2) . . ?
C4 C3 C2 119.0(3) . . ?
N4 C4 C3 124.5(3) . . ?
N4 C5 C6 124.2(3) . . ?
C2 C6 C5 118.6(3) . . ?
N1 C7 N3 125.5(2) . . ?
N1 C7 C8 117.5(2) . . ?
N3 C7 C8 117.0(2) . . ?
C12 C8 C9 118.9(2) . . ?
C12 C8 C7 121.4(2) . . ?
C9 C8 C7 119.6(2) . . ?
C10 C9 C8 118.1(2) . . ?
N5 C10 C9 123.0(2) . . ?
N5 C11 C12 121.5(2) . . ?
C8 C12 C11 119.3(2) . . ?
N2 C13 N1 125.7(2) . . ?
N2 C13 C14 116.4(2) . . ?
N1 C13 C14 117.9(2) . . ?
C15 C14 C18 118.6(2) . . ?
C15 C14 C13 122.2(2) . . ?
C18 C14 C13 119.1(2) . . ?
C14 C15 C16 118.9(2) . . ?
N6 C16 C15 122.4(2) . . ?
N6 C17 C18 122.6(2) . . ?
C17 C18 C14 119.1(2) . . ?
C7 N1 C13 114.1(2) . . ?
C13 N2 C1 115.2(2) . . ?
C7 N3 C1 114.9(2) . . ?
C4 N4 C5 116.0(3) . . ?
C10 N5 C11 118.9(2) . . ?
C10 N5 Zn1 118.62(17) . . ?
C11 N5 Zn1 122.35(18) . . ?
C17 N6 C16 118.4(2) . . ?
C17 N6 Zn1 118.94(17) . 4_665 ?
C16 N6 Zn1 122.24(17) . 4_665 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        31.92
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.904
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.117
_database_code_depnum_ccdc_archive 'CCDC 1012357'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C18 H12 N6)2,(Zn1 I2)3'
_chemical_formula_sum            'C36 H24 I6 N12 Zn3'
_chemical_formula_weight         1582.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
I I -0.4672 1.7687 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2937 1.3977 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pmmn

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

_cell_length_a                   12.8127(2)
_cell_length_b                   29.8455(5)
_cell_length_c                   6.6007(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2524.12(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    85966
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      29.53

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    4.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_T_max  0.6537

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.70000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85966
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         29.53
_reflns_number_total             3728
_reflns_number_gt                3197
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX

_refine_special_details          
; 
 Large residual electron density peaks sit around iodine atoms.
 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. 
;

_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)+(0.1353P)²+5.2518P] 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         3728
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.2232
_refine_ls_wR_factor_gt          0.2168
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 0.2500 0.2500 0.2785(2) 0.0679(4) Uani 1 4 d S . .
Zn2 Zn -0.2500 0.07846(3) 1.81119(14) 0.0566(3) Uani 1 2 d S . .
I1 I 0.07183(8) 0.2500 0.11302(10) 0.0902(3) Uani 1 2 d S . .
I2 I -0.2500 0.01024(2) 2.04558(10) 0.0752(3) Uani 1 2 d S A .
I3 I -0.2500 0.15611(3) 1.96274(15) 0.1168(4) Uani 1 2 d S A .
C1 C 0.1630(4) 0.08995(17) 1.2948(7) 0.0494(9) Uani 1 1 d . . .
C2A C 0.059(3) 0.0873(9) 1.401(6) 0.042(4) Uani 0.51(6) 1 d P A 1
C3A C 0.060(3) 0.0610(12) 1.580(7) 0.055(6) Uani 0.51(6) 1 d P A 1
H3A H 0.1229 0.0486 1.6242 0.065 Uiso 0.51(6) 1 calc PR A 1
C4A C -0.025(3) 0.0539(14) 1.683(6) 0.056(6) Uani 0.51(6) 1 d P A 1
H4A H -0.0241 0.0344 1.7928 0.067 Uiso 0.51(6) 1 calc PR A 1
N3A N -0.119(2) 0.0760(8) 1.629(4) 0.059(7) Uani 0.51(6) 1 d P A 1
C5A C -0.1099(15) 0.1098(7) 1.488(5) 0.063(5) Uani 0.51(6) 1 d P A 1
H5A H -0.1635 0.1306 1.4733 0.075 Uiso 0.51(6) 1 calc PR A 1
C6A C -0.0213(15) 0.1132(8) 1.366(4) 0.057(4) Uani 0.51(6) 1 d P A 1
H6A H -0.0194 0.1337 1.2600 0.069 Uiso 0.51(6) 1 calc PR A 1
C2B C 0.066(3) 0.0759(10) 1.402(6) 0.042(4) Uani 0.49(6) 1 d P A 2
C3B C 0.052(3) 0.0501(10) 1.567(6) 0.049(4) Uani 0.49(6) 1 d P A 2
H3B H 0.1065 0.0326 1.6168 0.059 Uiso 0.49(6) 1 calc PR A 2
C4B C -0.048(3) 0.0501(15) 1.664(6) 0.054(6) Uani 0.49(6) 1 d P A 2
H4B H -0.0563 0.0307 1.7729 0.065 Uiso 0.49(6) 1 calc PR A 2
N3B N -0.1225(15) 0.0727(11) 1.618(5) 0.071(9) Uani 0.49(6) 1 d P A 2
C5B C -0.1189(16) 0.090(2) 1.436(3) 0.086(11) Uani 0.49(6) 1 d P A 2
H5B H -0.1813 0.0999 1.3795 0.103 Uiso 0.49(6) 1 calc PR A 2
C6B C -0.0302(16) 0.0948(18) 1.322(3) 0.074(9) Uani 0.49(6) 1 d P A 2
H6B H -0.0313 0.1096 1.1978 0.088 Uiso 0.49(6) 1 calc PR A 2
C7 C 0.2500 0.1208(2) 1.0356(10) 0.0486(13) Uani 1 2 d S . .
C8 C 0.2500 0.1466(2) 0.8427(10) 0.0499(13) Uani 1 2 d S . .
C9 C 0.1565(5) 0.16007(19) 0.7550(8) 0.0584(11) Uani 1 1 d . . .
H9 H 0.0928 0.1518 0.8107 0.070 Uiso 1 1 calc R A .
C10 C 0.1613(5) 0.1861(2) 0.5830(9) 0.0633(13) Uani 1 1 d . A .
H10 H 0.0988 0.1948 0.5227 0.076 Uiso 1 1 calc R . .
N1 N 0.1571(3) 0.11098(15) 1.1183(6) 0.0521(9) Uani 1 1 d . A .
N2 N 0.2500 0.0776(2) 1.3907(9) 0.0505(12) Uani 1 2 d S . .
N4 N 0.2500 0.1996(2) 0.4982(10) 0.0592(15) Uani 1 2 d S . .


_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
Zn1 N4 2.088(6) 2 ?
Zn1 N4 2.088(6) . ?
Zn1 I1 2.5307(10) . ?
Zn1 I1 2.5307(10) 2 ?
Zn2 N3A 2.07(3) 7 ?
Zn2 N3A 2.07(3) . ?
Zn2 N3B 2.08(3) 7 ?
Zn2 N3B 2.08(3) . ?
Zn2 I3 2.5241(14) . ?
Zn2 I2 2.5572(10) . ?
C1 N1 1.326(6) . ?
C1 N2 1.334(6) . ?
C1 C2B 1.49(4) . ?
C1 C2A 1.50(4) . ?
C2A C6A 1.31(4) . ?
C2A C3A 1.42(5) . ?
C3A C4A 1.31(6) . ?
C4A N3A 1.42(5) . ?
N3A C5A 1.38(2) . ?
C5A C6A 1.39(3) . ?
C2B C3B 1.34(5) . ?
C2B C6B 1.45(4) . ?
C3B C4B 1.43(6) . ?
C4B N3B 1.21(6) . ?
N3B C5B 1.31(3) . ?
C5B C6B 1.37(3) . ?
C7 N1 1.342(5) 7_655 ?
C7 N1 1.342(5) . ?
C7 C8 1.488(9) . ?
C8 C9 1.389(7) 7_655 ?
C8 C9 1.389(7) . ?
C9 C10 1.377(8) . ?
C10 N4 1.330(7) . ?
N2 C1 1.334(6) 7_655 ?
N4 C10 1.330(7) 7_655 ?

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
N4 Zn1 N4 92.1(4) 2 . ?
N4 Zn1 I1 107.44(6) 2 . ?
N4 Zn1 I1 107.44(6) . . ?
N4 Zn1 I1 107.44(6) 2 2 ?
N4 Zn1 I1 107.44(6) . 2 ?
I1 Zn1 I1 128.86(7) . 2 ?
N3A Zn2 N3A 108.5(15) 7 . ?
N3A Zn2 N3B 3.6(15) 7 7 ?
N3A Zn2 N3B 106.1(5) . 7 ?
N3A Zn2 N3B 106.1(5) 7 . ?
N3A Zn2 N3B 3.6(15) . . ?
N3B Zn2 N3B 103.5(15) 7 . ?
N3A Zn2 I3 105.3(7) 7 . ?
N3A Zn2 I3 105.3(7) . . ?
N3B Zn2 I3 108.6(9) 7 . ?
N3B Zn2 I3 108.6(9) . . ?
N3A Zn2 I2 108.9(5) 7 . ?
N3A Zn2 I2 108.9(5) . . ?
N3B Zn2 I2 107.8(8) 7 . ?
N3B Zn2 I2 107.8(8) . . ?
I3 Zn2 I2 119.42(4) . . ?
N1 C1 N2 126.5(5) . . ?
N1 C1 C2B 120.2(14) . . ?
N2 C1 C2B 113.2(13) . . ?
N1 C1 C2A 112.6(14) . . ?
N2 C1 C2A 120.2(14) . . ?
C2B C1 C2A 13.5(11) . . ?
C6A C2A C3A 119(3) . . ?
C6A C2A C1 126(3) . . ?
C3A C2A C1 114(3) . . ?
C4A C3A C2A 121(3) . . ?
C3A C4A N3A 120(3) . . ?
C5A N3A C4A 116(2) . . ?
C5A N3A Zn2 116.0(17) . . ?
C4A N3A Zn2 124(2) . . ?
N3A C5A C6A 120.8(18) . . ?
C2A C6A C5A 120(2) . . ?
C3B C2B C6B 114(3) . . ?
C3B C2B C1 131(3) . . ?
C6B C2B C1 115(2) . . ?
C2B C3B C4B 119(4) . . ?
N3B C4B C3B 127(4) . . ?
C4B N3B C5B 115(3) . . ?
C4B N3B Zn2 121(3) . . ?
C5B N3B Zn2 123.9(17) . . ?
N3B C5B C6B 125.0(18) . . ?
C5B C6B C2B 118(2) . . ?
N1 C7 N1 125.0(6) 7_655 . ?
N1 C7 C8 117.5(3) 7_655 . ?
N1 C7 C8 117.5(3) . . ?
C9 C8 C9 119.0(7) 7_655 . ?
C9 C8 C7 120.4(3) 7_655 . ?
C9 C8 C7 120.4(3) . . ?
C10 C9 C8 118.0(6) . . ?
N4 C10 C9 123.8(6) . . ?
C1 N1 C7 114.2(5) . . ?
C1 N2 C1 113.4(6) . 7_655 ?
C10 N4 C10 117.5(7) . 7_655 ?
C10 N4 Zn1 120.7(3) . . ?
C10 N4 Zn1 120.7(3) 7_655 . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        24.95
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         2.186
_refine_diff_density_min         -3.176
_refine_diff_density_rms         0.219
_database_code_depnum_ccdc_archive 'CCDC 1012358'
#######################################################################
#
#                 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
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C18 H12 N6)1,(Zn1 I2)2'
_chemical_formula_sum            'C18 H12 I4 N6 Zn2'
_chemical_formula_weight         950.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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'
I I -0.4672 1.7687 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2937 1.3977 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   17.8543(3)
_cell_length_b                   15.2865(2)
_cell_length_c                   19.0223(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5191.75(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    61129
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      29.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3472
_exptl_absorpt_coefficient_mu    6.030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.7252
_exptl_absorpt_correction_T_max  0.7621

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.70000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61129
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         29.41
_reflns_number_total             5340
_reflns_number_gt                4182
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX

_refine_special_details          
;
 Large residual electron density peaks sit around iodine atoms.
 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)+(0.1240P)²+28.6107P] 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         5340
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.2035
_refine_ls_wR_factor_gt          0.1883
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 0.22557(5) -0.13197(6) 0.50873(5) 0.0316(2) Uani 1 1 d . . .
I1 I 0.23922(4) -0.03825(5) 0.61929(3) 0.0524(2) Uani 1 1 d . . .
I2 I 0.23113(6) -0.29227(4) 0.52281(5) 0.0747(3) Uani 1 1 d . . .
Zn2 Zn 0.37592(7) -0.08077(6) 0.66085(6) 0.0448(3) Uani 1 1 d . . .
I3 I 0.35206(6) -0.16035(6) 0.77556(4) 0.0845(4) Uani 1 1 d . . .
I4 I 0.45806(5) -0.14192(6) 0.56438(5) 0.0743(3) Uani 1 1 d . . .
C1 C -0.1012(4) 0.0499(5) 0.2399(4) 0.0332(16) Uani 1 1 d . . .
C2 C -0.1376(5) 0.0027(5) 0.1805(4) 0.0323(16) Uani 1 1 d . . .
C3 C -0.1572(7) 0.0470(6) 0.1201(5) 0.056(3) Uani 1 1 d . . .
H3 H -0.1489 0.1069 0.1165 0.067 Uiso 1 1 calc R . .
C4 C -0.1887(7) 0.0028(6) 0.0663(5) 0.054(3) Uani 1 1 d . . .
H4 H -0.1980 0.0331 0.0248 0.064 Uiso 1 1 calc R . .
C5 C -0.1887(6) -0.1246(5) 0.1265(5) 0.045(2) Uani 1 1 d . . .
H5 H -0.2001 -0.1839 0.1292 0.054 Uiso 1 1 calc R . .
C6 C -0.1534(6) -0.0853(6) 0.1821(5) 0.046(2) Uani 1 1 d . . .
H6 H -0.1401 -0.1184 0.2212 0.055 Uiso 1 1 calc R . .
C7 C -0.0336(5) 0.0465(5) 0.3395(4) 0.0346(17) Uani 1 1 d . . .
C8 C 0.0174(5) -0.0003(5) 0.3887(4) 0.0324(16) Uani 1 1 d . . .
C9 C 0.0241(5) -0.0908(5) 0.3885(5) 0.042(2) Uani 1 1 d . . .
H9 H -0.0079 -0.1253 0.3616 0.051 Uiso 1 1 calc R . .
C10 C 0.0798(5) -0.1285(6) 0.4293(5) 0.042(2) Uani 1 1 d . . .
H10 H 0.0850 -0.1890 0.4285 0.050 Uiso 1 1 calc R . .
C11 C 0.1150(5) 0.0044(5) 0.4732(4) 0.0398(19) Uani 1 1 d . . .
H11 H 0.1448 0.0369 0.5036 0.048 Uiso 1 1 calc R . .
C12 C 0.0617(5) 0.0467(5) 0.4341(4) 0.0395(18) Uani 1 1 d . . .
H12 H 0.0555 0.1069 0.4383 0.047 Uiso 1 1 calc R . .
C13 C -0.0785(5) 0.1744(5) 0.2993(4) 0.0339(16) Uani 1 1 d . . .
C14 C -0.0853(5) 0.2697(5) 0.3054(4) 0.0359(17) Uani 1 1 d . . .
C15 C -0.0456(6) 0.3158(6) 0.3559(5) 0.046(2) Uani 1 1 d . . .
H15 H -0.0129 0.2864 0.3857 0.056 Uiso 1 1 calc R . .
C16 C -0.0545(6) 0.4042(6) 0.3620(5) 0.048(2) Uani 1 1 d . . .
H16 H -0.0277 0.4335 0.3966 0.057 Uiso 1 1 calc R . .
C17 C -0.1363(7) 0.4075(7) 0.2706(6) 0.063(3) Uani 1 1 d . . .
H17 H -0.1667 0.4392 0.2402 0.075 Uiso 1 1 calc R . .
C18 C -0.1313(7) 0.3178(6) 0.2614(5) 0.056(3) Uani 1 1 d . . .
H18 H -0.1586 0.2902 0.2261 0.068 Uiso 1 1 calc R . .
N1 N -0.0628(4) 0.0006(4) 0.2863(4) 0.0377(15) Uani 1 1 d . . .
N2 N -0.1088(4) 0.1359(4) 0.2423(3) 0.0344(15) Uani 1 1 d . . .
N3 N -0.0420(4) 0.1326(4) 0.3493(4) 0.0359(15) Uani 1 1 d . . .
N4 N -0.0999(5) 0.4506(4) 0.3205(4) 0.0435(17) Uani 1 1 d . . .
N5 N 0.1257(4) -0.0826(4) 0.4692(4) 0.0348(14) Uani 1 1 d . . .
N6 N -0.2072(4) -0.0807(4) 0.0689(3) 0.0337(14) Uani 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
Zn1 N6 2.059(6) 6_656 ?
Zn1 N5 2.078(7) . ?
Zn1 I2 2.4671(11) . ?
Zn1 I1 2.5563(11) . ?
I1 Zn2 2.6466(13) . ?
Zn2 N4 2.066(7) 3_556 ?
Zn2 I4 2.5282(14) . ?
Zn2 I3 2.5343(13) . ?
C1 N2 1.322(10) . ?
C1 N1 1.348(10) . ?
C1 C2 1.490(11) . ?
C2 C6 1.375(12) . ?
C2 C3 1.379(12) . ?
C3 C4 1.349(13) . ?
C4 N6 1.320(11) . ?
C5 N6 1.326(10) . ?
C5 C6 1.370(12) . ?
C7 N1 1.337(10) . ?
C7 N3 1.338(10) . ?
C7 C8 1.489(11) . ?
C8 C12 1.373(12) . ?
C8 C9 1.390(11) . ?
C9 C10 1.387(12) . ?
C10 N5 1.319(11) . ?
C11 N5 1.345(11) . ?
C11 C12 1.370(12) . ?
C13 N3 1.318(10) . ?
C13 N2 1.346(11) . ?
C13 C14 1.467(11) . ?
C14 C18 1.384(13) . ?
C14 C15 1.386(12) . ?
C15 C16 1.366(13) . ?
C16 N4 1.335(12) . ?
C17 N4 1.325(13) . ?
C17 C18 1.386(14) . ?
N4 Zn2 2.066(7) 3_456 ?
N6 Zn1 2.059(6) 6_556 ?

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
N6 Zn1 N5 95.9(3) 6_656 . ?
N6 Zn1 I2 115.62(18) 6_656 . ?
N5 Zn1 I2 115.78(19) . . ?
N6 Zn1 I1 108.74(19) 6_656 . ?
N5 Zn1 I1 100.1(2) . . ?
I2 Zn1 I1 117.62(4) . . ?
Zn1 I1 Zn2 101.31(4) . . ?
N4 Zn2 I4 111.1(2) 3_556 . ?
N4 Zn2 I3 110.4(2) 3_556 . ?
I4 Zn2 I3 123.02(5) . . ?
N4 Zn2 I1 90.4(2) 3_556 . ?
I4 Zn2 I1 114.14(5) . . ?
I3 Zn2 I1 102.71(5) . . ?
N2 C1 N1 125.8(7) . . ?
N2 C1 C2 117.7(7) . . ?
N1 C1 C2 116.6(7) . . ?
C6 C2 C3 116.6(8) . . ?
C6 C2 C1 123.1(7) . . ?
C3 C2 C1 120.3(7) . . ?
C4 C3 C2 119.4(8) . . ?
N6 C4 C3 124.1(8) . . ?
N6 C5 C6 122.0(8) . . ?
C5 C6 C2 120.4(8) . . ?
N1 C7 N3 125.3(7) . . ?
N1 C7 C8 117.6(7) . . ?
N3 C7 C8 117.0(7) . . ?
C12 C8 C9 118.2(7) . . ?
C12 C8 C7 119.8(7) . . ?
C9 C8 C7 121.9(7) . . ?
C10 C9 C8 118.3(8) . . ?
N5 C10 C9 123.1(8) . . ?
N5 C11 C12 122.2(8) . . ?
C11 C12 C8 119.7(8) . . ?
N3 C13 N2 124.6(7) . . ?
N3 C13 C14 117.7(7) . . ?
N2 C13 C14 117.7(7) . . ?
C18 C14 C15 116.9(8) . . ?
C18 C14 C13 121.9(8) . . ?
C15 C14 C13 121.2(8) . . ?
C16 C15 C14 120.2(9) . . ?
N4 C16 C15 123.1(9) . . ?
N4 C17 C18 123.5(9) . . ?
C14 C18 C17 119.1(9) . . ?
C7 N1 C1 113.6(7) . . ?
C1 N2 C13 114.9(7) . . ?
C13 N3 C7 115.6(7) . . ?
C17 N4 C16 117.1(8) . . ?
C17 N4 Zn2 120.0(6) . 3_456 ?
C16 N4 Zn2 122.5(6) . 3_456 ?
C10 N5 C11 118.1(7) . . ?
C10 N5 Zn1 123.2(6) . . ?
C11 N5 Zn1 117.4(6) . . ?
C4 N6 C5 117.3(7) . . ?
C4 N6 Zn1 119.1(5) . 6_556 ?
C5 N6 Zn1 123.0(6) . 6_556 ?

_diffrn_measured_fraction_theta_max 0.710
_diffrn_reflns_theta_full        24.95
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.930
_refine_diff_density_min         -4.192
_refine_diff_density_rms         0.261
_database_code_depnum_ccdc_archive 'CCDC 1012359'
