# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_1
_database_code_depnum_ccdc_archive 'CCDC 1031539'
_audit_update_record             
;
2014-10-29 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H13 N5 O5 Zn2'
_chemical_formula_weight         438.01

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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.692(3)
_cell_length_b                   7.4594(9)
_cell_length_c                   9.8769(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.687(2)
_cell_angle_gamma                90
_cell_volume                     1597.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.036
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   CCD
_diffrn_measurement_device_type  '/w scan'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3799
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.749
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             1500
_reflns_number_gt                1399
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0299P)²+6.9074P]
 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_number_reflns         1500
_refine_ls_number_parameters     166
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.07113(2) 0.0000 0.10750(5) 0.02727(16) Uani 1 2 d S T P . .
Zn2 Zn 0.20001(2) 0.0000 0.36329(5) 0.03026(17) Uani 1 2 d S T P . .
C1 C 0.0299(2) 0.0000 0.6978(5) 0.0427(13) Uani 1 2 d S T P A .
H1A H 0.0010 0.0000 0.6235 0.051 Uiso 1 2 calc R U P . .
C2 C 0.1152(2) 0.0000 0.8188(5) 0.0374(11) Uani 1 2 d S T P A .
H2A H 0.1576 0.0000 0.8456 0.045 Uiso 1 2 calc R U P . .
C3 C 0.0935(2) 0.0000 0.6865(5) 0.0377(11) Uani 1 2 d S T P . .
C4 C 0.1270(2) 0.0000 0.5584(5) 0.0422(12) Uani 1 2 d S T P A .
O1 O 0.09766(19) 0.037(2) 0.4491(4) 0.054(5) Uani 0.5 1 d . . P A .
O2 O 0.18528(15) 0.0000 0.5618(3) 0.0428(9) Uani 1 2 d S T P A .
N1 N 0.01502(17) 0.0000 0.8274(4) 0.0353(9) Uani 1 2 d S T P . .
N2 N 0.06889(17) 0.0000 0.9044(4) 0.0349(9) Uani 1 2 d S T P A .
C5 C 0.10217(17) 0.3785(8) 0.1469(4) 0.0273(13) Uani 0.5 1 d G . P A -1
H5A H 0.0666 0.4174 0.0968 0.033 Uiso 0.5 1 calc R U P A -1
C7 C 0.1485(2) 0.4908(6) 0.2058(4) 0.0284(10) Uani 0.5 1 d G U P A -1
C6 C 0.19336(18) 0.3794(8) 0.2713(5) 0.0297(14) Uani 0.5 1 d G . P A -1
H6A H 0.2295 0.4191 0.3190 0.036 Uiso 0.5 1 calc R U P A -1
N3 N 0.1747(3) 0.1984(7) 0.2528(8) 0.031(2) Uani 0.5 1 d G U P A -1
N4 N 0.1184(3) 0.1978(7) 0.1759(7) 0.0287(18) Uani 0.5 1 d G U P A -1
O3 O 0.1040(3) 0.7544(10) 0.1443(8) 0.0410(17) Uani 0.5 1 d . . P A -1
O4 O 0.1895(4) 0.7634(10) 0.2600(9) 0.0397(18) Uani 0.5 1 d . . P A -1
C8 C 0.1472(3) 0.6904(11) 0.2025(6) 0.0359(15) Uani 0.5 1 d . U P A -1
O5 O 0.29216(15) 0.0000 0.3777(3) 0.0438(9) Uani 1 2 d S T P A .
C9 C 0.3132(3) 0.0000 0.1410(6) 0.075(2) Uani 1 2 d S T P A .
H9A H 0.2713 -0.0483 0.1297 0.113 Uiso 0.5 1 calc R U P . .
H9B H 0.3419 -0.0746 0.0910 0.113 Uiso 0.5 1 calc R U P . .
H9C H 0.3141 0.1229 0.1062 0.113 Uiso 0.5 1 calc R U P . .
C10 C 0.3317(2) 0.0000 0.2883(5) 0.0423(12) Uani 1 2 d S T P . .
N5 N 0.3905(2) 0.0000 0.3230(5) 0.0527(12) Uani 1 2 d S T P A .
C11 C 0.4093(3) 0.0000 0.4657(6) 0.075(2) Uani 1 2 d S T P . .
H11A H 0.3744 0.0360 0.5203 0.113 Uiso 0.5 1 calc R U P A .
H11B H 0.4434 0.0846 0.4806 0.113 Uiso 0.5 1 calc R U P . .
H11C H 0.4228 -0.1206 0.4924 0.113 Uiso 0.5 1 calc R U P . .
C12 C 0.4414(3) 0.0000 0.2277(7) 0.077(2) Uani 1 2 d S T P . .
H12A H 0.4512 -0.1237 0.2027 0.116 Uiso 0.5 1 calc R U P A .
H12B H 0.4779 0.0560 0.2707 0.116 Uiso 0.5 1 calc R U P . .
H12C H 0.4291 0.0676 0.1463 0.116 Uiso 0.5 1 calc R U P . .


_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 N4 1.909(4) . ?
Zn1 N1 1.994(4) 5_556 ?
Zn1 N2 2.005(4) 1_554 ?
Zn2 N3 1.910(5) . ?
Zn2 O2 1.996(3) . ?
Zn2 O5 2.000(3) . ?
Zn2 O1 2.416(5) 6 ?
Zn2 O1 2.416(5) . ?
Zn2 C4 2.530(5) . ?
C1 N1 1.329(6) . ?
C1 C3 1.388(7) . ?
C1 H1A 0.9500 . ?
C2 N2 1.331(6) . ?
C2 C3 1.376(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.477(7) . ?
C4 O1 1.268(7) 6 ?
C4 O1 1.268(7) . ?
C4 O2 1.264(6) . ?
O1 O1 0.55(3) 6 ?
N1 N2 1.376(5) . ?
N1 Zn1 1.994(4) 5_556 ?
N2 Zn1 2.005(4) 1_556 ?
C5 N4 1.4200 . ?
C5 C7 1.4200 . ?
C5 H5A 0.9500 . ?
C7 C6 1.4200 . ?
C7 C8 1.490(9) . ?
C6 N3 1.4200 . ?
C6 H6A 0.9500 . ?
N3 N4 1.4200 . ?
O3 C8 1.185(9) . ?
O3 Zn1 1.995(7) 1_565 ?
O4 C8 1.196(9) . ?
O4 Zn2 2.048(7) 1_565 ?
O5 C10 1.249(6) . ?
C9 C10 1.498(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N5 1.311(7) . ?
N5 C11 1.456(8) . ?
N5 C12 1.472(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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 N1 112.6(2) . 5_556 ?
N4 Zn1 N2 110.6(2) . 1_554 ?
N1 Zn1 N2 109.11(15) 5_556 1_554 ?
N3 Zn2 O2 120.6(2) . . ?
N3 Zn2 O5 108.1(2) . . ?
O2 Zn2 O5 96.83(13) . . ?
N3 Zn2 O1 92.2(4) . 6 ?
O2 Zn2 O1 58.65(14) . 6 ?
O5 Zn2 O1 154.44(16) . 6 ?
N3 Zn2 O1 82.0(4) . . ?
O2 Zn2 O1 58.65(14) . . ?
O5 Zn2 O1 154.44(16) . . ?
O1 Zn2 O1 13.2(8) 6 . ?
N3 Zn2 C4 105.0(3) . . ?
O2 Zn2 C4 29.52(14) . . ?
O5 Zn2 C4 126.34(14) . . ?
O1 Zn2 C4 29.58(16) 6 . ?
O1 Zn2 C4 29.58(16) . . ?
N1 C1 C3 110.3(4) . . ?
N1 C1 H1A 124.8 . . ?
C3 C1 H1A 124.8 . . ?
N2 C2 C3 111.1(4) . . ?
N2 C2 H2A 124.4 . . ?
C3 C2 H2A 124.4 . . ?
C2 C3 C1 103.7(4) . . ?
C2 C3 C4 130.6(4) . . ?
C1 C3 C4 125.8(4) . . ?
O1 C4 O1 25.3(14) 6 . ?
O1 C4 O2 120.0(5) 6 . ?
O1 C4 O2 120.0(5) . . ?
O1 C4 C3 118.8(5) 6 . ?
O1 C4 C3 118.8(5) . . ?
O2 C4 C3 119.6(4) . . ?
O1 C4 Zn2 70.2(3) 6 . ?
O1 C4 Zn2 70.2(3) . . ?
O2 C4 Zn2 51.1(2) . . ?
C3 C4 Zn2 170.7(3) . . ?
O1 O1 C4 77.4(7) 6 . ?
O1 O1 Zn2 83.4(4) 6 . ?
C4 O1 Zn2 80.2(3) . . ?
C4 O2 Zn2 99.4(3) . . ?
C1 N1 N2 107.9(4) . . ?
C1 N1 Zn1 124.5(3) . 5_556 ?
N2 N1 Zn1 127.6(3) . 5_556 ?
C2 N2 N1 107.0(4) . . ?
C2 N2 Zn1 129.7(3) . 1_556 ?
N1 N2 Zn1 123.3(3) . 1_556 ?
N4 C5 C7 108.0 . . ?
N4 C5 H5A 126.0 . . ?
C7 C5 H5A 126.0 . . ?
C6 C7 C5 108.0 . . ?
C6 C7 C8 127.4(4) . . ?
C5 C7 C8 124.5(4) . . ?
C7 C6 N3 108.0 . . ?
C7 C6 H6A 126.0 . . ?
N3 C6 H6A 126.0 . . ?
N4 N3 C6 108.0 . . ?
N4 N3 Zn2 122.1(3) . . ?
C6 N3 Zn2 126.0(3) . . ?
N3 N4 C5 108.0 . . ?
N3 N4 Zn1 129.5(3) . . ?
C5 N4 Zn1 122.4(3) . . ?
C8 O3 Zn1 137.0(7) . 1_565 ?
C8 O4 Zn2 134.5(7) . 1_565 ?
O3 C8 O4 129.1(9) . . ?
O3 C8 C7 115.4(7) . . ?
O4 C8 C7 115.5(7) . . ?
C10 O5 Zn2 131.0(3) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 N5 119.9(5) . . ?
O5 C10 C9 121.0(5) . . ?
N5 C10 C9 119.1(5) . . ?
C10 N5 C11 119.7(5) . . ?
C10 N5 C12 125.1(5) . . ?
C11 N5 C12 115.2(5) . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-2


####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_2
_database_code_depnum_ccdc_archive 'CCDC 1031540'
_audit_update_record             
;
2014-10-29 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H13 N5 O5 Zn2'
_chemical_formula_sum            'C12 H13 N5 O5 Zn2'
_chemical_formula_weight         438.01

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      orthorhombic
_space_group_IT_number           51
_space_group_name_H-M_alt        'P m m a'
_space_group_name_Hall           '-P 2a 2a'

_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+1/2, -y, z'
'-x, y, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z'
'-x-1/2, y, z'

_cell_length_a                   14.214(3)
_cell_length_b                   7.4339(16)
_cell_length_c                   7.5208(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     794.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.052
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   CCD
_diffrn_measurement_device_type  '/w scan'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2801
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.708
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             870
_reflns_number_gt                755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0459P)²+1.4542P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         870
_refine_ls_number_parameters     131
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.077
_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 0.38047(4) 0.0000 0.09300(7) 0.0185(2) Uani 1 2 d S T P . .
N1' N 0.2989(18) 0.0000 0.302(3) 0.030(6) Uani 0.340(14) 2 d DS TU P A 1
C1' C 0.3306(14) 0.0000 0.468(2) 0.036(5) Uani 0.340(14) 2 d DS TU P A 1
H1' H 0.3947 0.0000 0.5036 0.043 Uiso 0.340(14) 2 calc R U P A 1
C2' C 0.2500 0.0000 0.585(17) 0.04(4) Uani 0.340(14) 4 d S TU P A 1
C3' C 0.2500 0.0000 0.784(4) 0.036(7) Uani 0.340(14) 4 d S TU P A 1
O1' O 0.3243(17) 0.0000 0.858(4) 0.052(9) Uani 0.340(14) 2 d S TU P A 1
N1 N 0.2982(11) 0.0000 0.8808(19) 0.029(3) Uani 0.660(14) 2 d DS TU P A 2
C1 C 0.3274(6) 0.0000 0.7110(11) 0.024(2) Uani 0.660(14) 2 d DS TU P A 2
H1 H 0.3913 0.0000 0.6738 0.029 Uiso 0.660(14) 2 calc R U P A 2
C2 C 0.2500 0.0000 0.598(7) 0.020(12) Uani 0.660(14) 4 d S TU P A 2
C3 C 0.2500 0.0000 0.4044(15) 0.021(3) Uani 0.660(14) 4 d S TU P A 2
O1 O 0.3285(6) 0.0000 0.3301(13) 0.033(3) Uani 0.660(14) 2 d S TU P A 2
N2 N 0.4604(8) 0.7859(16) 0.0563(12) 0.023(3) Uiso 0.5 1 d . . P . .
C4 C 0.4382(5) 0.6123(10) 0.0891(9) 0.0231(16) Uani 0.5 1 d . . P . .
H4 H 0.3855 0.5729 0.1594 0.028 Uiso 0.5 1 d R U P . .
C5 C 0.5000 0.5000 0.0000 0.0227(17) Uani 1 4 d S T P A .
C6 C 0.5000 0.3007(17) 0.0000 0.024(2) Uani 0.5 2 d S T P . .
O2 O 0.4515(5) 0.2241(11) 0.1161(10) 0.0287(17) Uani 0.5 1 d . . P A .
O3 O 0.7500 0.5000 0.6803(10) 0.070(3) Uani 1 4 d S T P . .
C7 C 0.7804(8) 0.5000 0.522(2) 0.048(4) Uani 0.5 2 d DS T P . .
N3 N 0.7168(8) 0.5000 0.3920(15) 0.049(3) Uani 0.5 2 d DS T P . .
C8 C 0.6187(19) 0.436(12) 0.441(8) 0.08(2) Uani 0.25 1 d D . P . .
H8A H 0.6081 0.4246 0.5661 0.116 Uiso 0.25 1 d R U P . .
H8B H 0.5809 0.5327 0.3947 0.116 Uiso 0.25 1 d R U P . .
H8C H 0.6018 0.3261 0.3821 0.116 Uiso 0.25 1 d R U P . .
C9 C 0.7500 0.523(11) 0.2046(15) 0.040(12) Uani 0.5 2 d DS T P . .
H9A H 0.8175 0.5000 0.2017 0.060 Uiso 0.5 2 d R U P . .
H9B H 0.7268 0.3780 0.1454 0.060 Uiso 0.25 1 d R U P . .
H9C H 0.7268 0.5889 0.1454 0.060 Uiso 0.25 1 d R U P . .
C10 C 0.8817(14) 0.529(9) 0.466(6) 0.035(19) Uani 0.25 1 d D . P . .
H10A H 0.9189 0.5239 0.5725 0.052 Uiso 0.25 1 d R U P . .
H10B H 0.9053 0.4441 0.3813 0.052 Uiso 0.25 1 d R U P . .
H10C H 0.8851 0.6482 0.4168 0.052 Uiso 0.25 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.930(10) . ?
Zn1 O1' 1.94(3) 1_554 ?
Zn1 N1' 1.95(3) . ?
Zn1 O2 1.956(8) . ?
Zn1 O2 1.956(8) 7 ?
Zn1 N2 1.975(12) 7_565 ?
Zn1 N2 1.975(12) 1_545 ?
Zn1 N1 1.979(15) 1_554 ?
N1' C1' 1.33(2) . ?
N1' N1' 1.39(5) 2 ?
C1' C2' 1.44(8) . ?
C1' H1' 0.9500 . ?
C2' C1' 1.44(8) 2 ?
C2' C3' 1.50(13) . ?
C3' O1' 1.19(3) 2 ?
C3' O1' 1.19(3) . ?
O1' Zn1 1.94(3) 1_556 ?
N1 C1 1.342(16) . ?
N1 N1 1.37(3) 2 ?
N1 Zn1 1.979(15) 1_556 ?
C1 C2 1.39(4) . ?
C1 H1 0.9500 . ?
C2 C1 1.39(4) 2 ?
C2 C3 1.45(6) . ?
C3 O1 1.248(11) . ?
C3 O1 1.248(11) 2 ?
N2 O2 0.473(11) 7_565 ?
N2 C6 0.954(12) 5_665 ?
N2 C4 1.351(14) . ?
N2 N2 1.41(2) 3_655 ?
N2 O2 1.804(12) 5_665 ?
N2 Zn1 1.975(12) 1_565 ?
C4 O2 1.247(11) 7_565 ?
C4 C6 1.280(9) 5_665 ?
C4 C5 1.385(8) . ?
C4 C4 1.670(16) 7_565 ?
C4 H4 0.9621 . ?
C5 C4 1.385(8) 7_565 ?
C5 C4 1.385(8) 3_655 ?
C5 C4 1.385(8) 5_665 ?
C5 C6 1.481(12) 5_665 ?
C5 C6 1.481(12) . ?
C6 N2 0.954(12) 7_565 ?
C6 N2 0.954(12) 5_665 ?
C6 O2 1.250(9) 3_655 ?
C6 O2 1.250(9) . ?
C6 C4 1.280(9) 5_665 ?
C6 C4 1.280(9) 7_565 ?
O2 N2 0.473(11) 7_565 ?
O2 C4 1.247(11) 7_565 ?
O2 N2 1.804(12) 5_665 ?
O3 C7 1.270(17) . ?
O3 C7 1.270(17) 2_665 ?
C7 C7 0.86(2) 2_665 ?
C7 N3 0.974(16) 2_665 ?
C7 N3 1.328(15) . ?
C7 C10 1.51(2) . ?
C7 C10 1.51(2) 7_565 ?
C7 C8 1.63(4) 2_665 ?
C7 C8 1.63(4) 8_755 ?
N3 N3 0.94(2) 2_665 ?
N3 C7 0.974(16) 2_665 ?
N3 C9 1.497(15) 2_665 ?
N3 C9 1.497(15) . ?
N3 C8 1.52(2) . ?
N3 C8 1.52(2) 7_565 ?
N3 C10 1.52(2) 2_665 ?
N3 C10 1.52(2) 8_755 ?
C8 C10 0.32(12) 2_665 ?
C8 C10 0.72(10) 8_755 ?
C8 C8 0.95(18) 7_565 ?
C8 C7 1.63(4) 2_665 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9600 . ?
C9 C9 0.35(16) 2_665 ?
C9 N3 1.497(15) 2_665 ?
C9 H9A 0.9757 . ?
C9 H9B 1.2149 . ?
C9 H9C 0.7374 . ?
C10 C8 0.32(12) 2_665 ?
C10 C10 0.44(13) 7_565 ?
C10 C8 0.72(10) 8_755 ?
C10 N3 1.52(2) 2_665 ?
C10 H10A 0.9599 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
O1' Zn1 N1' 119.3(9) 1_554 . ?
O1 Zn1 O2 96.6(3) . . ?
O1' Zn1 O2 107.1(4) 1_554 . ?
N1' Zn1 O2 103.6(4) . . ?
O1 Zn1 O2 96.6(3) . 7 ?
O1' Zn1 O2 107.1(4) 1_554 7 ?
N1' Zn1 O2 103.6(4) . 7 ?
O2 Zn1 O2 116.8(5) . 7 ?
O1 Zn1 N2 110.4(3) . 7_565 ?
O1' Zn1 N2 96.3(5) 1_554 7_565 ?
N1' Zn1 N2 117.0(4) . 7_565 ?
O2 Zn1 N2 13.8(3) . 7_565 ?
O2 Zn1 N2 113.7(3) 7 7_565 ?
O1 Zn1 N2 110.4(3) . 1_545 ?
O1' Zn1 N2 96.3(5) 1_554 1_545 ?
N1' Zn1 N2 117.0(4) . 1_545 ?
O2 Zn1 N2 113.7(3) . 1_545 ?
O2 Zn1 N2 13.8(3) 7 1_545 ?
N2 Zn1 N2 107.4(6) 7_565 1_545 ?
O1 Zn1 N1 121.3(5) . 1_554 ?
O2 Zn1 N1 112.1(3) . 1_554 ?
O2 Zn1 N1 112.1(3) 7 1_554 ?
N2 Zn1 N1 103.1(4) 7_565 1_554 ?
N2 Zn1 N1 103.1(4) 1_545 1_554 ?
C1' N1' N1' 109.8(14) . 2 ?
C1' N1' Zn1 123.8(18) . . ?
N1' N1' Zn1 126.4(6) 2 . ?
N1' C1' C2' 108(4) . . ?
N1' C1' H1' 126.2 . . ?
C2' C1' H1' 126.2 . . ?
C1' C2' C1' 105(8) . 2 ?
C1' C2' C3' 127(4) . . ?
C1' C2' C3' 127(4) 2 . ?
O1' C3' O1' 125(4) 2 . ?
O1' C3' C2' 117.7(18) 2 . ?
O1' C3' C2' 117.7(18) . . ?
C3' O1' Zn1 142(2) . 1_556 ?
C1 N1 N1 108.0(7) . 2 ?
C1 N1 Zn1 125.8(10) . 1_556 ?
N1 N1 Zn1 126.2(4) 2 1_556 ?
N1 C1 C2 109.8(19) . . ?
N1 C1 H1 125.1 . . ?
C2 C1 H1 125.1 . . ?
C1 C2 C1 105(4) . 2 ?
C1 C2 C3 127.7(18) . . ?
C1 C2 C3 127.7(18) 2 . ?
O1 C3 O1 126.8(13) . 2 ?
O1 C3 C2 116.6(7) . . ?
O1 C3 C2 116.6(7) 2 . ?
C3 O1 Zn1 139.1(8) . . ?
O2 N2 C6 118(3) 7_565 5_665 ?
O2 N2 C4 67(2) 7_565 . ?
C6 N2 C4 64.8(8) 5_665 . ?
O2 N2 N2 142(3) 7_565 3_655 ?
C6 N2 N2 42.4(8) 5_665 3_655 ?
C4 N2 N2 107.2(6) . 3_655 ?
O2 N2 O2 150(2) 7_565 5_665 ?
C6 N2 O2 40.9(8) 5_665 5_665 ?
C4 N2 O2 104.7(9) . 5_665 ?
N2 N2 O2 9.3(6) 3_655 5_665 ?
O2 N2 Zn1 81(2) 7_565 1_565 ?
C6 N2 Zn1 160.9(9) 5_665 1_565 ?
C4 N2 Zn1 127.6(8) . 1_565 ?
N2 N2 Zn1 122.9(3) 3_655 1_565 ?
O2 N2 Zn1 122.2(7) 5_665 1_565 ?
O2 C4 C6 59.3(6) 7_565 5_665 ?
O2 C4 N2 20.5(5) 7_565 . ?
C6 C4 N2 42.4(6) 5_665 . ?
O2 C4 C5 124.8(7) 7_565 . ?
C6 C4 C5 67.4(6) 5_665 . ?
N2 C4 C5 109.8(7) . . ?
O2 C4 C4 167.2(5) 7_565 7_565 ?
C6 C4 C4 120.3(6) 5_665 7_565 ?
N2 C4 C4 162.7(6) . 7_565 ?
C5 C4 C4 52.9(3) . 7_565 ?
O2 C4 H4 109.0 7_565 . ?
C6 C4 H4 167.3 5_665 . ?
N2 C4 H4 125.0 . . ?
C5 C4 H4 125.1 . . ?
C4 C4 H4 72.3 7_565 . ?
C4 C5 C4 74.2(6) . 7_565 ?
C4 C5 C4 105.8(6) . 3_655 ?
C4 C5 C4 180.0(5) 7_565 3_655 ?
C4 C5 C4 180.0 . 5_665 ?
C4 C5 C4 105.8(6) 7_565 5_665 ?
C4 C5 C4 74.2(6) 3_655 5_665 ?
C4 C5 C6 52.9(3) . 5_665 ?
C4 C5 C6 127.1(3) 7_565 5_665 ?
C4 C5 C6 52.9(3) 3_655 5_665 ?
C4 C5 C6 127.1(3) 5_665 5_665 ?
C4 C5 C6 127.1(3) . . ?
C4 C5 C6 52.9(3) 7_565 . ?
C4 C5 C6 127.1(3) 3_655 . ?
C4 C5 C6 52.9(3) 5_665 . ?
C6 C5 C6 180.0 5_665 . ?
N2 C6 N2 95.1(17) 7_565 5_665 ?
N2 C6 O2 109.1(12) 7_565 3_655 ?
N2 C6 O2 19.5(7) 5_665 3_655 ?
N2 C6 O2 19.5(7) 7_565 . ?
N2 C6 O2 109.1(12) 5_665 . ?
O2 C6 O2 125.7(14) 3_655 . ?
N2 C6 C4 167.9(13) 7_565 5_665 ?
N2 C6 C4 72.8(7) 5_665 5_665 ?
O2 C6 C4 59.1(5) 3_655 5_665 ?
O2 C6 C4 167.0(6) . 5_665 ?
N2 C6 C4 72.8(7) 7_565 7_565 ?
N2 C6 C4 167.9(13) 5_665 7_565 ?
O2 C6 C4 167.0(6) 3_655 7_565 ?
O2 C6 C4 59.1(5) . 7_565 ?
C4 C6 C4 119.3(12) 5_665 7_565 ?
N2 C6 C5 132.4(8) 7_565 . ?
N2 C6 C5 132.4(8) 5_665 . ?
O2 C6 C5 117.1(7) 3_655 . ?
O2 C6 C5 117.1(7) . . ?
C4 C6 C5 59.7(6) 5_665 . ?
C4 C6 C5 59.7(6) 7_565 . ?
N2 O2 C4 92(2) 7_565 7_565 ?
N2 O2 C6 42(2) 7_565 . ?
C4 O2 C6 61.7(7) 7_565 . ?
N2 O2 N2 29(2) 7_565 5_665 ?
C4 O2 N2 91.6(8) 7_565 5_665 ?
C6 O2 N2 30.0(6) . 5_665 ?
N2 O2 Zn1 85(2) 7_565 . ?
C4 O2 Zn1 137.6(6) 7_565 . ?
C6 O2 Zn1 127.7(8) . . ?
N2 O2 Zn1 105.1(7) 5_665 . ?
C7 O3 C7 39.8(12) . 2_665 ?
C7 C7 N3 92.3(11) 2_665 2_665 ?
C7 C7 O3 70.1(6) 2_665 . ?
N3 C7 O3 162.4(16) 2_665 . ?
C7 C7 N3 47.1(6) 2_665 . ?
N3 C7 N3 45.2(13) 2_665 . ?
O3 C7 N3 117.2(9) . . ?
C7 C7 C10 161.9(19) 2_665 . ?
N3 C7 C10 71.8(17) 2_665 . ?
O3 C7 C10 125.6(19) . . ?
N3 C7 C10 116.4(18) . . ?
C7 C7 C10 161.9(19) 2_665 7_565 ?
N3 C7 C10 71.8(17) 2_665 7_565 ?
O3 C7 C10 125.6(19) . 7_565 ?
N3 C7 C10 116.4(18) . 7_565 ?
C10 C7 C10 17(5) . 7_565 ?
C7 C7 C8 152(3) 2_665 2_665 ?
N3 C7 C8 66(2) 2_665 2_665 ?
O3 C7 C8 131(2) . 2_665 ?
N3 C7 C8 109(2) . 2_665 ?
C10 C7 C8 11(4) . 2_665 ?
C10 C7 C8 26(3) 7_565 2_665 ?
C7 C7 C8 152(3) 2_665 8_755 ?
N3 C7 C8 66(2) 2_665 8_755 ?
O3 C7 C8 131(2) . 8_755 ?
N3 C7 C8 109(2) . 8_755 ?
C10 C7 C8 26(3) . 8_755 ?
C10 C7 C8 11(4) 7_565 8_755 ?
C8 C7 C8 34(6) 2_665 8_755 ?
N3 N3 C7 87.7(11) 2_665 2_665 ?
N3 N3 C7 47.1(6) 2_665 . ?
C7 N3 C7 40.6(12) 2_665 . ?
N3 N3 C9 71.6(5) 2_665 2_665 ?
C7 N3 C9 158.2(16) 2_665 2_665 ?
C7 N3 C9 118.4(9) . 2_665 ?
N3 N3 C9 71.6(5) 2_665 . ?
C7 N3 C9 158.2(17) 2_665 . ?
C7 N3 C9 118.4(9) . . ?
C9 N3 C9 13(6) 2_665 . ?
N3 N3 C8 157(3) 2_665 . ?
C7 N3 C8 78(2) 2_665 . ?
C7 N3 C8 117(2) . . ?
C9 N3 C8 119(3) 2_665 . ?
C9 N3 C8 124(3) . . ?
N3 N3 C8 157(3) 2_665 7_565 ?
C7 N3 C8 78(2) 2_665 7_565 ?
C7 N3 C8 117(2) . 7_565 ?
C9 N3 C8 124(3) 2_665 7_565 ?
C9 N3 C8 119(3) . 7_565 ?
C8 N3 C8 36(7) . 7_565 ?
N3 N3 C10 156.9(18) 2_665 2_665 ?
C7 N3 C10 70.8(17) 2_665 2_665 ?
C7 N3 C10 110.9(19) . 2_665 ?
C9 N3 C10 128(2) 2_665 2_665 ?
C9 N3 C10 130.6(18) . 2_665 ?
C8 N3 C10 12(5) . 2_665 ?
C8 N3 C10 27(4) 7_565 2_665 ?
N3 N3 C10 156.9(18) 2_665 8_755 ?
C7 N3 C10 70.8(17) 2_665 8_755 ?
C7 N3 C10 110.9(19) . 8_755 ?
C9 N3 C10 130.6(18) 2_665 8_755 ?
C9 N3 C10 128(2) . 8_755 ?
C8 N3 C10 27(4) . 8_755 ?
C8 N3 C10 12(5) 7_565 8_755 ?
C10 N3 C10 16(5) 2_665 8_755 ?
C10 C8 C10 21(10) 2_665 8_755 ?
C10 C8 C8 37(10) 2_665 7_565 ?
C10 C8 C8 16(7) 8_755 7_565 ?
C10 C8 N3 85(6) 2_665 . ?
C10 C8 N3 77(3) 8_755 . ?
C8 C8 N3 72(3) 7_565 . ?
C10 C8 C7 64(8) 2_665 2_665 ?
C10 C8 C7 68(4) 8_755 2_665 ?
C8 C8 C7 73(3) 7_565 2_665 ?
N3 C8 C7 35.9(8) . 2_665 ?
C10 C8 H8A 58.5 2_665 . ?
C10 C8 H8A 79.7 8_755 . ?
C8 C8 H8A 95.2 7_565 . ?
N3 C8 H8A 114.1 . . ?
C7 C8 H8A 78.3 2_665 . ?
C10 C8 H8B 67.1 2_665 . ?
C10 C8 H8B 51.2 8_755 . ?
C8 C8 H8B 41.7 7_565 . ?
N3 C8 H8B 101.3 . . ?
C7 C8 H8B 114.2 2_665 . ?
H8A C8 H8B 109.5 . . ?
C10 C8 H8C 162.3 2_665 . ?
C10 C8 H8C 160.6 8_755 . ?
C8 C8 H8C 148.6 7_565 . ?
N3 C8 H8C 112.7 . . ?
C7 C8 H8C 129.7 2_665 . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C9 N3 83(3) 2_665 2_665 ?
C9 C9 N3 83(3) 2_665 . ?
N3 C9 N3 36.7(9) 2_665 . ?
C9 C9 H9A 79.7 2_665 . ?
N3 C9 H9A 72.0 2_665 . ?
N3 C9 H9A 108.1 . . ?
C9 C9 H9B 27.1 2_665 . ?
N3 C9 H9B 109.1 2_665 . ?
N3 C9 H9B 99.0 . . ?
H9A C9 H9B 95.8 . . ?
C9 C9 H9C 131.3 2_665 . ?
N3 C9 H9C 141.9 2_665 . ?
N3 C9 H9C 120.3 . . ?
H9A C9 H9C 123.0 . . ?
H9B C9 H9C 104.1 . . ?
C8 C10 C10 143(10) 2_665 7_565 ?
C8 C10 C8 127(10) 2_665 8_755 ?
C10 C10 C8 16(7) 7_565 8_755 ?
C8 C10 C7 105(10) 2_665 . ?
C10 C10 C7 82(3) 7_565 . ?
C8 C10 C7 86(4) 8_755 . ?
C8 C10 N3 83(7) 2_665 2_665 ?
C10 C10 N3 82(3) 7_565 2_665 ?
C8 C10 N3 76(3) 8_755 2_665 ?
C7 C10 N3 37.4(8) . 2_665 ?
C8 C10 H10A 123.0 2_665 . ?
C10 C10 H10A 87.6 7_565 . ?
C8 C10 H10A 100.8 8_755 . ?
C7 C10 H10A 106.8 . . ?
N3 C10 H10A 143.7 2_665 . ?
C8 C10 H10B 97.6 2_665 . ?
C10 C10 H10B 48.7 7_565 . ?
C8 C10 H10B 35.7 8_755 . ?
C7 C10 H10B 114.8 . . ?
N3 C10 H10B 89.1 2_665 . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 14.7 2_665 . ?
C10 C10 H10C 157.1 7_565 . ?
C8 C10 H10C 141.6 8_755 . ?
C7 C10 H10C 106.6 . . ?
N3 C10 H10C 92.1 2_665 . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.122

_shelxl_version_number           2013-2


