# 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         'C9 H4 N4 Zn'
_chemical_formula_sum            'C9 H4 N4 Zn'
_chemical_formula_weight         233.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   I-43m

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

_cell_length_a                   16.9615(3)
_cell_length_b                   16.9615(3)
_cell_length_c                   16.9615(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4879.70(15)
_cell_formula_units_Z            12
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    1600
_cell_measurement_theta_min      3.6823
_cell_measurement_theta_max      74.4437

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_T_max  0.7005
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2175
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         66.97
_reflns_number_total             775
_reflns_number_gt                765
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_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+0.2390P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_number_reflns         775
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 1.2500 1.0000 0.5000 0.0417(2) Uani 1 4 d S . .
C1 C 1.12748(14) 0.87252(14) 0.4851(2) 0.0486(11) Uani 1 2 d S . .
N1 N 1.18189(12) 0.90897(13) 0.52666(12) 0.0459(5) Uani 1 1 d . . .
C4 C 1.17797(18) 0.87592(19) 0.60003(18) 0.0576(7) Uani 1 1 d . . .
C2 C 1.1103(2) 0.8897(2) 0.3987(3) 0.0582(10) Uani 1 2 d S . .
H2A H 1.0927 0.8425 0.3729 0.070 Uiso 0.50 1 d PR . .
C3 C 1.0512(5) 0.9488(5) 0.3914(8) 0.097(4) Uani 0.50 2 d SP . .
H3A H 1.0406 0.9615 0.3368 0.145 Uiso 0.50 2 d SPR . .
H3B H 1.0039 0.9328 0.4166 0.145 Uiso 0.25 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0413(3) 0.0418(2) 0.0418(2) 0.000 0.000 0.000
C1 0.0465(10) 0.0465(10) 0.053(3) -0.0003(10) 0.0003(10) 0.0007(14)
N1 0.0431(10) 0.0492(10) 0.0455(10) 0.0041(8) -0.0042(8) -0.0033(9)
C4 0.0538(17) 0.0630(17) 0.0559(15) 0.0154(13) -0.0130(12) -0.0126(13)
C2 0.0629(15) 0.0629(15) 0.049(2) 0.0086(15) -0.0086(15) -0.0129(19)
C3 0.101(5) 0.101(5) 0.089(7) 0.027(5) -0.027(5) -0.009(7)

_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 N1 1.981(2) 43_764 ?
Zn1 N1 1.981(2) . ?
Zn1 N1 1.981(2) 42_756 ?
Zn1 N1 1.981(2) 4_576 ?
C1 N1 1.315(3) . ?
C1 N1 1.315(3) 14_775 ?
C1 C2 1.524(5) . ?
N1 C4 1.367(4) . ?
C4 C4 1.293(6) 14_775 ?
C2 C3 1.424(13) . ?

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
N1 Zn1 N1 109.89(6) 43_764 . ?
N1 Zn1 N1 108.63(12) 43_764 42_756 ?
N1 Zn1 N1 109.89(6) . 42_756 ?
N1 Zn1 N1 109.89(6) 43_764 4_576 ?
N1 Zn1 N1 108.63(12) . 4_576 ?
N1 Zn1 N1 109.89(6) 42_756 4_576 ?
N1 C1 N1 111.9(3) . 14_775 ?
N1 C1 C2 124.03(17) . . ?
N1 C1 C2 124.03(17) 14_775 . ?
C1 N1 C4 105.1(2) . . ?
C1 N1 Zn1 130.8(2) . . ?
C4 N1 Zn1 123.79(17) . . ?
C4 C4 N1 108.94(15) 14_775 . ?
C3 C2 C1 110.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        66.97
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.046

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.011 -0.005 -0.004 2428.2 543.8
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1011383'
#######################################################################
#
#                 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         'C8 H12 N6 Zn'
_chemical_formula_sum            'C8 H12 N6 Zn'
_chemical_formula_weight         257.61

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Im-3m

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

_cell_length_a                   29.3187(8)
_cell_length_b                   29.3187(8)
_cell_length_c                   29.3187(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     25202.0(12)
_cell_formula_units_Z            48
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    621
_cell_measurement_theta_min      2.5941
_cell_measurement_theta_max      28.0577

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6336
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8015
_exptl_absorpt_correction_T_max  0.8015
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1680
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         19.97
_reflns_number_total             791
_reflns_number_gt                592
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_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)+(0.1656P)²+138.1822P] 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         791
_refine_ls_number_parameters     78
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_ref         0.2904
_refine_ls_wR_factor_gt          0.2642
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.009

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 0.39483(5) 0.10517(5) 0.2500 0.0542(14) Uani 1 2 d S . .
N1 N 0.4623(3) 0.1118(3) 0.2620(3) 0.089(4) Uani 1 1 d DU . .
N2 N 0.47707(9) 0.1268(5) 0.3026(4) 0.119(4) Uani 1 1 d DU . .
N3 N 0.3806(3) 0.1415(3) 0.1944(3) 0.071(3) Uani 1 1 d DU . .
C1 C 0.5000 0.1028(4) 0.2378(5) 0.098(5) Uani 1 2 d SDU . .
C2 C 0.5000 0.0868(8) 0.1945(5) 0.128(8) Uani 1 2 d SDU . .
H2A H 0.5309 0.0833 0.1842 0.192 Uiso 0.50 1 calc PR . .
H2B H 0.4843 0.1079 0.1751 0.192 Uiso 0.50 1 calc PR . .
H2C H 0.4848 0.0578 0.1936 0.192 Uiso 0.50 1 calc PR . .
C3 C 0.3648(5) 0.1230(3) 0.1555(3) 0.080(4) Uani 1 1 d DU . .
H3A H 0.3554 0.0929 0.1517 0.096 Uiso 1 1 calc R . .
C4 C 0.3901(4) 0.1855(3) 0.1855(3) 0.086(4) Uani 1 2 d SDU . .
C5 C 0.4068(7) 0.2161(3) 0.2161(3) 0.114(5) Uani 1 2 d SDU . .
H5A H 0.4258 0.2371 0.1980 0.137 Uiso 1 1 d R . .
C6 C 0.3608(6) 0.2342(6) 0.2342(6) 0.154(6) Uani 1 2 d SDU . .
H6B H 0.3436 0.2499 0.2079 0.185 Uiso 1 1 d R . .
C7 C 0.3851(10) 0.2670(4) 0.2670(4) 0.198(10) Uani 1 2 d SDU . .
H7C H 0.3617 0.2832 0.2827 0.298 Uiso 1 2 d SR . .
H7A H 0.4037 0.2504 0.2877 0.298 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0559(15) 0.0559(15) 0.0508(18) 0.0026(8) 0.0026(8) -0.0005(11)
N1 0.057(7) 0.154(10) 0.057(6) -0.010(7) -0.001(5) 0.005(6)
N2 0.062(7) 0.202(11) 0.092(8) -0.037(8) 0.000(6) 0.003(8)
N3 0.112(8) 0.055(5) 0.047(6) 0.006(5) -0.014(6) -0.012(6)
C1 0.063(9) 0.168(13) 0.062(8) 0.004(10) 0.000 0.000
C2 0.080(13) 0.22(2) 0.084(12) -0.038(15) 0.000 0.000
C3 0.121(10) 0.054(7) 0.065(7) 0.008(6) -0.021(8) -0.019(8)
C4 0.135(10) 0.062(5) 0.062(5) 0.008(7) -0.021(6) -0.021(6)
C5 0.175(13) 0.083(6) 0.083(6) -0.011(8) -0.014(7) -0.014(7)
C6 0.209(15) 0.126(8) 0.126(8) -0.019(10) 0.006(8) 0.006(8)
C7 0.26(2) 0.167(13) 0.167(13) -0.062(15) 0.008(10) 0.008(10)

_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 N3 1.991(9) 38 ?
Zn1 N3 1.991(9) . ?
Zn1 N1 2.017(10) . ?
Zn1 N1 2.017(10) 38 ?
N1 C1 1.341(5) . ?
N1 N2 1.341(4) . ?
N2 N2 1.345(5) 52_655 ?
N3 C4 1.346(4) . ?
N3 C3 1.346(5) . ?
C1 N1 1.341(5) 52_655 ?
C1 C2 1.353(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C3 1.349(6) 67 ?
C3 H3A 0.9300 . ?
C4 N3 1.346(4) 67 ?
C4 C5 1.359(5) . ?
C5 C6 1.543(6) . ?
C5 H5A 0.9850 . ?
C6 C7 1.535(6) . ?
C6 H6B 1.0285 . ?
C7 H7C 0.9535 . ?
C7 H7A 0.9514 . ?

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 Zn1 N3 116.5(5) 38 . ?
N3 Zn1 N1 111.2(4) 38 . ?
N3 Zn1 N1 107.3(4) . . ?
N3 Zn1 N1 107.3(4) 38 38 ?
N3 Zn1 N1 111.2(4) . 38 ?
N1 Zn1 N1 102.7(6) . 38 ?
C1 N1 N2 105.5(11) . . ?
C1 N1 Zn1 134.2(8) . . ?
N2 N1 Zn1 120.3(5) . . ?
N1 N2 N2 108.9(5) . 52_655 ?
C4 N3 C3 107.1(10) . . ?
C4 N3 Zn1 128.9(7) . . ?
C3 N3 Zn1 123.4(5) . . ?
N1 C1 N1 111.2(14) 52_655 . ?
N1 C1 C2 124.4(7) 52_655 . ?
N1 C1 C2 124.4(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C3 C3 108.3(4) . 67 ?
N3 C3 H3A 125.8 . . ?
C3 C3 H3A 125.8 67 . ?
N3 C4 N3 109.2(13) 67 . ?
N3 C4 C5 125.4(6) 67 . ?
N3 C4 C5 125.4(6) . . ?
C4 C5 C6 97.9(12) . . ?
C4 C5 H5A 105.2 . . ?
C6 C5 H5A 117.5 . . ?
C7 C6 C5 91.4(4) . . ?
C7 C6 H6B 114.5 . . ?
C5 C6 H6B 109.1 . . ?
C6 C7 H7C 106.5 . . ?
C6 C7 H7A 110.4 . . ?
H7C C7 H7A 110.8 . . ?

_diffrn_measured_fraction_theta_max 0.668
_diffrn_reflns_theta_full        19.97
_diffrn_measured_fraction_theta_full 0.668
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.096


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.192 0.043 0.021 21060 1589 ' '
2 0.667 -0.057 0.043 19292 1343 ' '
3 0.442 0.017 0.438 9 0 ' '
4 0.058 0.017 0.562 9 0 ' '
5 0.562 0.058 0.018 9 0 ' '
6 0.938 0.058 0.982 9 0 ' '
7 0.982 0.062 0.442 8 0 ' '
8 0.518 0.062 0.558 9 0 ' '
9 0.808 0.188 0.268 9 0 ' '
10 0.692 0.188 0.732 9 0 ' '
11 0.268 0.192 0.312 9 0 ' '
12 0.232 0.192 0.688 9 0 ' '
13 0.688 0.232 0.192 8 0 ' '
14 0.812 0.232 0.808 9 0 ' '
15 0.312 0.267 0.192 9 0 ' '
16 0.188 0.267 0.808 9 0 ' '
17 0.732 0.308 0.312 9 0 ' '
18 0.768 0.308 0.688 9 0 ' '
19 0.192 0.312 0.267 9 0 ' '
20 0.308 0.312 0.732 9 0 ' '
21 0.018 0.438 0.442 9 0 ' '
22 0.482 0.438 0.558 9 0 ' '
23 0.438 0.442 0.018 8 0 ' '
24 0.062 0.442 0.982 8 0 ' '
25 0.558 0.482 0.438 9 0 ' '
26 0.942 0.482 0.562 8 0 ' '
27 0.558 0.517 0.062 9 0 ' '
28 0.942 0.518 0.938 9 0 ' '
29 0.438 0.558 0.482 9 0 ' '
30 0.062 0.558 0.518 9 0 ' '
31 0.018 0.562 0.058 9 0 ' '
32 0.482 0.562 0.942 8 0 ' '
33 0.192 0.688 0.232 9 0 ' '
34 0.308 0.688 0.768 9 0 ' '
35 0.732 0.692 0.188 9 0 ' '
36 0.768 0.692 0.812 9 0 ' '
37 0.312 0.732 0.308 9 0 ' '
38 0.188 0.732 0.692 8 0 ' '
39 0.688 0.767 0.308 9 0 ' '
40 0.812 0.767 0.692 9 0 ' '
41 0.268 0.808 0.188 9 0 ' '
42 0.232 0.808 0.812 9 0 ' '
43 0.808 0.812 0.232 9 0 ' '
44 0.692 0.812 0.767 9 0 ' '
45 0.982 0.938 0.058 9 0 ' '
46 0.518 0.938 0.942 9 0 ' '
47 0.562 0.942 0.482 8 0 ' '
48 0.938 0.942 0.518 8 0 ' '
49 0.442 0.982 0.062 8 0 ' '
50 0.058 0.982 0.938 9 0 ' '
_platon_squeeze_details          
;
;


# start Validation Reply Form
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal under investigation showed no significant intensity
above 1.20\A resolution.
;
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.668 Note 
RESPONSE:  The crystal under investigation showed no significant intensity
above 1.2\A resolution.
;

_database_code_depnum_ccdc_archive 'CCDC 1011384'
