# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

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

data_TTF_4
_database_code_depnum_ccdc_archive 'CCDC 1448083'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 N8 O0 Zn'
_chemical_formula_sum            'C4 H6 N8 O0 Zn'
_chemical_formula_weight         231.54

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      cubic
_space_group_IT_number           217
_space_group_name_H-M_alt        'I -4 3 m'
_space_group_name_Hall           'I -4 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   17.1168(3)
_cell_length_b                   17.1168(3)
_cell_length_c                   17.1168(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5015.0(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    646
_cell_measurement_theta_min      2.3750
_cell_measurement_theta_max      28.1366

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.920
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.452
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7600
_exptl_absorpt_correction_T_max  0.7600
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            2095
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.380
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_full        24.988
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.914
_reflns_number_total             788
_reflns_number_gt                703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_max     0.810
_reflns_Friedel_fraction_full    0.810

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  diamond
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 226 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         788
_refine_ls_number_parameters     33
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.988
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0000 0.5000 0.2500 0.0456(4) Uani 1 4 d S T P . .
N1 N 1.0154(3) 0.4071(3) 0.3176(2) 0.0519(14) Uani 1 1 d . . . . .
N2 N 1.0820(4) 0.3653(4) 0.3130(4) 0.113(3) Uani 1 1 d . . . . .
C1 C 0.9785(4) 0.3759(4) 0.3759(4) 0.060(2) Uani 1 2 d S TU P . .
C2 C 0.8981(8) 0.4006(8) 0.4006(8) 0.125(5) Uani 1 2 d S TU P . .
H2A H 0.8819 0.3701 0.4448 0.187 Uiso 0.5 1 calc R U P . .
H2B H 0.8986 0.4549 0.4145 0.187 Uiso 0.5 1 calc R U P . .
H2C H 0.8622 0.3925 0.3582 0.187 Uiso 0.5 1 calc R U P . .

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 0.0492(5) 0.0492(5) 0.0386(6) 0.000 0.000 0.000
N1 0.048(4) 0.057(2) 0.051(2) 0.0100(19) 0.007(2) 0.003(2)
N2 0.109(5) 0.112(6) 0.118(5) 0.057(4) 0.055(4) 0.049(4)
C1 0.042(6) 0.069(3) 0.069(3) 0.010(5) 0.003(2) 0.003(2)
C2 0.095(8) 0.140(7) 0.140(7) 0.073(9) 0.048(6) 0.048(6)

_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 1.983(4) . ?
Zn1 N1 1.983(4) 39_565 ?
Zn1 N1 1.983(4) 2_765 ?
Zn1 N1 1.983(4) 40_645 ?
N1 C1 1.297(5) . ?
N1 N2 1.349(8) . ?
N2 N2 1.266(11) 17 ?
C1 N1 1.297(5) 17 ?
C1 C2 1.501(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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 109.87(13) . 39_565 ?
N1 Zn1 N1 108.7(3) . 2_765 ?
N1 Zn1 N1 109.87(13) 39_565 2_765 ?
N1 Zn1 N1 109.87(13) . 40_645 ?
N1 Zn1 N1 108.7(3) 39_565 40_645 ?
N1 Zn1 N1 109.87(13) 2_765 40_645 ?
C1 N1 N2 103.7(5) . . ?
C1 N1 Zn1 135.6(4) . . ?
N2 N1 Zn1 120.3(4) . . ?
N2 N2 N1 109.5(3) 17 . ?
N1 C1 N1 113.5(7) . 17 ?
N1 C1 C2 123.2(3) . . ?
N1 C1 C2 123.2(3) 17 . ?
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 . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.054

_shelx_res_file                  
;

    a.res created by SHELXL-2014/7

TITL a in I-43m
CELL 0.71073  17.1168  17.1168  17.1168  90.000  90.000  90.000
ZERR   12.00   0.0003   0.0003   0.0003   0.000   0.000   0.000
LATT -2
SYMM -X, -Y, Z
SYMM -X, Y, -Z
SYMM X, -Y, -Z
SYMM Z, X, Y
SYMM Z, -X, -Y
SYMM -Z, -X, Y
SYMM -Z, X, -Y
SYMM Y, Z, X
SYMM -Y, Z, -X
SYMM Y, -Z, -X
SYMM -Y, -Z, X
SYMM Y, X, Z
SYMM -Y, -X, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z
SYMM X, Z, Y
SYMM -X, Z, -Y
SYMM -X, -Z, Y
SYMM X, -Z, -Y
SYMM Z, Y, X
SYMM Z, -Y, -X
SYMM -Z, Y, -X
SYMM -Z, -Y, X
SFAC C H N O ZN
UNIT 48 72 96 0 12

L.S. 10
BOND $h
htab
FMAP 2
PLAN 20
omit 0 50
size 0.20 0.18 0.18
acta
isor 0.01 C2
delu 0.01 C1 C2

WGHT    0.065900
FVAR       1.70412
ZN1   5    1.000000    0.500000    0.250000    10.25000    0.04918    0.04918 =
         0.03859    0.00000    0.00000    0.00000
N1    3    1.015400    0.407118    0.317553    11.00000    0.04767    0.05678 =
         0.05116    0.00995    0.00657    0.00338
N2    3    1.082039    0.365316    0.313000    11.00000    0.10906    0.11207 =
         0.11756    0.05747    0.05480    0.04875
C1    1    0.978537    0.375900    0.375900    10.50000    0.04169    0.06853 =
         0.06853    0.01024    0.00292    0.00292
C2    1    0.898068    0.400576    0.400576    10.50000    0.09471    0.14000 =
         0.14000    0.07349    0.04767    0.04767
AFIX  33
H2A   2    0.881889    0.370073    0.444773    10.50000   -1.50000
H2B   2    0.898630    0.454891    0.414545    10.50000   -1.50000
H2C   2    0.862229    0.392543    0.358190    10.50000   -1.50000

AFIX   0
HKLF 4

REM  a in I-43m
REM R1 =  0.0389 for     703 Fo > 4sig(Fo)  and  0.0454 for all     788 data
REM     33 parameters refined using      7 restraints

END

WGHT      0.0563      0.0000

REM No hydrogen bonds found for HTAB generation

REM Highest difference peak  0.220,  deepest hole -0.218,  1-sigma level  0.054
Q1    1   0.9454  0.5481  0.4519  10.50000  0.05    0.22
Q2    1   1.0000  0.5000  0.1948  10.50000  0.05    0.21
Q3    1   0.9423  0.4546  0.4546  10.50000  0.05    0.20
Q4    1   1.0015  0.3519  0.2748  11.00000  0.05    0.20
Q5    1   1.0004  0.4339  0.2650  11.00000  0.05    0.17
Q6    1   1.0462  0.3719  0.3719  10.50000  0.05    0.16
Q7    1   0.9981  0.3704  0.2659  11.00000  0.05    0.15
Q8    1   1.0267  0.3377  0.2811  11.00000  0.05    0.15
Q9    1   1.0242  0.4261  0.2604  11.00000  0.05    0.14
Q10   1   1.0000  0.5000  0.3856  10.50000  0.05    0.13
Q11   1   0.9731  0.3429  0.2798  11.00000  0.05    0.13
Q12   1   1.0000  0.5000  0.2817  10.50000  0.05    0.13
Q13   1   0.7344  0.4414  0.4414  10.50000  0.05    0.12
Q14   1   0.6388  0.4034  0.4034  10.50000  0.05    0.12
Q15   1   0.6926  0.4095  0.3651  11.00000  0.05    0.12
Q16   1   0.9588  0.5005  0.2477  11.00000  0.05    0.11
Q17   1   0.9759  0.4256  0.2622  11.00000  0.05    0.11
Q18   1   0.6738  0.3613  0.3613  10.50000  0.05    0.11
Q19   1   0.6940  0.4525  0.3984  11.00000  0.05    0.11
Q20   1   0.9736  0.5033  0.2022  11.00000  0.05    0.11
;
_shelx_res_checksum              63604


# 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 -0.010 -0.005 -0.002 2673.4 185.6
2 0.000 0.000 0.500 7.4 0.9
3 0.000 0.500 0.000 7.4 0.9
4 0.000 0.500 0.500 7.4 0.9
5 0.500 0.000 0.000 7.4 0.9
6 0.500 0.000 0.500 7.4 0.9
7 0.500 0.500 0.000 7.4 0.9
_platon_squeeze_details          
;
;
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  N1     ..  N2      ..       2.14 Ang.  
RESPONSE:there is no hydrogen atom on these N atoms, 
so there is no hydrogen bond interaction between these N atoms of the tetrazole ligands
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TTF_4a
_database_code_depnum_ccdc_archive 'CCDC 1448084'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 N8 O0 Zn'
_chemical_formula_sum            'C4 H6 N8 O0 Zn'
_chemical_formula_weight         231.54

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      cubic
_space_group_IT_number           217
_space_group_name_H-M_alt        'I -4 3 m'
_space_group_name_Hall           'I -4 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   17.0293(4)
_cell_length_b                   17.0293(4)
_cell_length_c                   17.0293(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4938.4(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    668
_cell_measurement_theta_min      3.3920
_cell_measurement_theta_max      24.4280

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.934
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.474
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            2240
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.392
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_point_group_measured_fraction_full 0.877
_reflns_number_total             747
_reflns_number_gt                639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.593
_reflns_Friedel_fraction_max     0.734
_reflns_Friedel_fraction_full    0.734

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  diamond
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         747
_refine_ls_number_parameters     33
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.012
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0000 0.5000 0.2500 0.0645(5) Uani 1 4 d S T P . .
N1 N 1.0199(3) 0.4084(3) 0.3189(3) 0.0674(15) Uani 1 1 d . . . . .
N2 N 1.0900(4) 0.3708(4) 0.3187(4) 0.0958(19) Uani 1 1 d . . . . .
C1 C 0.9790(4) 0.3751(3) 0.3751(3) 0.065(2) Uani 1 2 d S TU P . .
C2 C 0.8979(7) 0.3972(8) 0.3972(8) 0.119(4) Uani 1 2 d S TU P . .
H2A H 0.8805 0.4398 0.3647 0.179 Uiso 0.5 1 calc R U P . .
H2B H 0.8637 0.3530 0.3901 0.179 Uiso 0.5 1 calc R U P . .
H2C H 0.8969 0.4133 0.4513 0.179 Uiso 0.5 1 calc R U P . .

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 0.0678(6) 0.0678(6) 0.0580(6) 0.000 0.000 0.000
N1 0.068(4) 0.069(2) 0.065(2) 0.005(2) 0.005(2) 0.005(2)
N2 0.084(4) 0.100(4) 0.104(4) 0.033(3) 0.028(3) 0.028(3)
C1 0.056(6) 0.069(3) 0.069(3) 0.006(4) 0.003(2) 0.003(2)
C2 0.083(6) 0.138(6) 0.138(6) 0.055(9) 0.035(6) 0.035(6)

_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(5) . ?
Zn1 N1 1.981(5) 39_565 ?
Zn1 N1 1.981(5) 2_765 ?
Zn1 N1 1.981(5) 40_645 ?
N1 C1 1.313(5) . ?
N1 N2 1.355(7) . ?
N2 N2 1.256(11) 17 ?
C1 N1 1.313(5) 17 ?
C1 C2 1.481(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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 110.52(14) . 39_565 ?
N1 Zn1 N1 107.4(3) . 2_765 ?
N1 Zn1 N1 110.52(14) 39_565 2_765 ?
N1 Zn1 N1 110.52(14) . 40_645 ?
N1 Zn1 N1 107.4(3) 39_565 40_645 ?
N1 Zn1 N1 110.52(14) 2_765 40_645 ?
C1 N1 N2 105.4(5) . . ?
C1 N1 Zn1 132.9(4) . . ?
N2 N1 Zn1 121.4(4) . . ?
N2 N2 N1 109.4(3) 17 . ?
N1 C1 N1 110.4(6) 17 . ?
N1 C1 C2 124.8(3) 17 . ?
N1 C1 C2 124.8(3) . . ?
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 . . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.059

_shelx_res_file                  
;

    a.res created by SHELXL-2014/7

TITL a in I-43m
CELL 0.71073  17.0293  17.0293  17.0293  90.000  90.000  90.000
ZERR   12.00   0.0004   0.0004   0.0004   0.000   0.000   0.000
LATT -2
SYMM -X, -Y, Z
SYMM -X, Y, -Z
SYMM X, -Y, -Z
SYMM Z, X, Y
SYMM Z, -X, -Y
SYMM -Z, -X, Y
SYMM -Z, X, -Y
SYMM Y, Z, X
SYMM -Y, Z, -X
SYMM Y, -Z, -X
SYMM -Y, -Z, X
SYMM Y, X, Z
SYMM -Y, -X, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z
SYMM X, Z, Y
SYMM -X, Z, -Y
SYMM -X, -Z, Y
SYMM X, -Z, -Y
SYMM Z, Y, X
SYMM Z, -Y, -X
SYMM -Z, Y, -X
SYMM -Z, -Y, X
SFAC C H N O ZN
UNIT 48 72 96 0 12

L.S. 10
BOND $h
htab
FMAP 2
PLAN 20
size 0.20 0.19 0.19
acta
omit 0 50
omit 0 0 4
omit 0 1 5
omit 0 1 3
isor 0.02 C2
delu 0.01 C1 C2

WGHT    0.067400
FVAR       0.75006
ZN1   5    1.000000    0.500000    0.250000    10.25000    0.06777    0.06777 =
         0.05804    0.00000    0.00000    0.00000
N1    3    1.019913    0.408392    0.318869    11.00000    0.06817    0.06876 =
         0.06538    0.00544    0.00450    0.00474
N2    3    1.090030    0.370811    0.318678    11.00000    0.08353    0.09988 =
         0.10387    0.03341    0.02760    0.02776
C1    1    0.979032    0.375088    0.375088    10.50000    0.05604    0.06921 =
         0.06921    0.00605    0.00325    0.00325
C2    1    0.897890    0.397243    0.397243    10.50000    0.08261    0.13757 =
         0.13757    0.05472    0.03480    0.03480
AFIX  33
H2A   2    0.880479    0.439827    0.364664    10.50000   -1.50000
H2B   2    0.863721    0.352969    0.390148    10.50000   -1.50000
H2C   2    0.896881    0.413290    0.451274    10.50000   -1.50000

AFIX   0
HKLF 4

REM  a in I-43m
REM R1 =  0.0479 for     639 Fo > 4sig(Fo)  and  0.0548 for all     747 data
REM     33 parameters refined using      7 restraints

END

WGHT      0.0619      0.0000

REM No hydrogen bonds found for HTAB generation

REM Highest difference peak  0.399,  deepest hole -0.227,  1-sigma level  0.059
Q1    1   1.0435  0.5009  0.2134  11.00000  0.05    0.40
Q2    1   0.9668  0.5483  0.2605  11.00000  0.05    0.31
Q3    1   0.9987  0.4628  0.2053  11.00000  0.05    0.29
Q4    1   1.0032  0.4830  0.1948  11.00000  0.05    0.28
Q5    1   1.0408  0.3708  0.3708  10.50000  0.05    0.21
Q6    1   1.0170  0.3535  0.3535  10.50000  0.05    0.19
Q7    1   1.0544  0.3847  0.3572  11.00000  0.05    0.18
Q8    1   0.8067  0.5000  0.5000  10.25000  0.05    0.16
Q9    1   0.7701  0.4608  0.5392  10.50000  0.05    0.14
Q10   1   0.8545  0.4371  0.3901  11.00000  0.05    0.14
Q11   1   0.7875  0.4748  0.5252  10.50000  0.05    0.13
Q12   1   0.7095  0.4574  0.5011  11.00000  0.05    0.13
Q13   1   1.0459  0.3175  0.3175  10.50000  0.05    0.12
Q14   1   0.8909  0.4216  0.4622  11.00000  0.05    0.12
Q15   1   0.6762  0.5000  0.5000  10.25000  0.05    0.11
Q16   1   1.0052  0.3656  0.3013  11.00000  0.05    0.11
Q17   1   0.8771  0.4100  0.4611  11.00000  0.05    0.11
Q18   1   0.7120  0.4414  0.4986  11.00000  0.05    0.11
Q19   1   1.1075  0.3715  0.3715  10.50000  0.05    0.11
Q20   1   1.0088  0.3704  0.2846  11.00000  0.05    0.11
;
_shelx_res_checksum              78681


# 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 -0.003 2646.6 92.3
2 0.000 0.000 0.500 8.2 -0.3
3 0.000 0.500 0.000 8.2 -0.3
4 0.000 0.500 0.500 8.2 -0.3
5 0.500 0.000 0.000 8.2 -0.3
6 0.500 0.000 0.500 8.2 -0.3
7 0.500 0.500 0.000 8.2 -0.3
_platon_squeeze_details          
; ?
;
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  N1     ..  N2      ..       2.14 Ang.  
RESPONSE:there is no hydrogen atom on these N atoms, 
so there is no hydrogen bond interaction between these N atoms of the tetrazole ligands
;
