# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_mvv3a
_database_code_depnum_ccdc_archive 'CCDC 1457754'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C11 H11 N3 O S'
_chemical_formula_sum            'C11 H11 N3 O S'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         233.29

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+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                   7.1114(2)
_cell_length_b                   14.9091(4)
_cell_length_c                   20.5365(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2177.37(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5033
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      27.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.278
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.989


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8922
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?


_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            18512
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.983
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2505
_reflns_number_gt                1899
_reflns_threshold_expression     >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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0577P)²+0.4228P] 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         2505
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
S1 S 0.43031(8) 0.42600(3) -0.07499(2) 0.05822(19) Uani 1 1 d . . . . .
N3 N 0.36966(19) 0.29983(8) 0.11650(6) 0.0365(3) Uani 1 1 d . . . . .
H4 H 0.3423 0.3556 0.1117 0.044 Uiso 1 1 calc R U . . .
O1 O 0.24409(18) 0.45580(8) 0.16743(5) 0.0500(3) Uani 1 1 d . . . . .
C4A C 0.4057(2) 0.30716(10) 0.00107(7) 0.0355(3) Uani 1 1 d . . . . .
C3 C 0.3873(2) 0.16168(11) 0.04866(9) 0.0451(4) Uani 1 1 d . . . . .
H3 H 0.3759 0.1237 0.0844 0.054 Uiso 1 1 calc R U . . .
C7 C 0.2731(2) 0.42052(10) 0.22118(7) 0.0367(3) Uani 1 1 d . . . . .
N1 N 0.4110(2) 0.39683(9) 0.00047(6) 0.0437(3) Uani 1 1 d . . . . .
C4 C 0.3896(2) 0.25294(10) 0.05822(7) 0.0343(3) Uani 1 1 d . . . . .
C5 C 0.3856(2) 0.27325(10) 0.17950(7) 0.0339(3) Uani 1 1 d . . . . .
N2 N 0.4312(2) 0.32943(12) -0.11003(7) 0.0566(4) Uani 1 1 d . . . . .
C1 C 0.4169(3) 0.17396(13) -0.06975(9) 0.0523(5) Uani 1 1 d . . . . .
H1 H 0.4264 0.1472 -0.1105 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2425(3) 0.47342(11) 0.28275(8) 0.0478(4) Uani 1 1 d . . . . .
H9A H 0.3618 0.4920 0.3000 0.072 Uiso 1 1 calc R U . . .
H9B H 0.1789 0.4366 0.3142 0.072 Uiso 1 1 calc R U . . .
H9C H 0.1673 0.5253 0.2733 0.072 Uiso 1 1 calc R U . . .
C1A C 0.4174(2) 0.26795(12) -0.06252(8) 0.0434(4) Uani 1 1 d . . . . .
C6 C 0.3404(2) 0.33050(10) 0.22855(7) 0.0380(4) Uani 1 1 d . . . . .
H6 H 0.3545 0.3093 0.2709 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4622(3) 0.18203(11) 0.19538(9) 0.0518(5) Uani 1 1 d . . . . .
H8A H 0.3679 0.1375 0.1867 0.078 Uiso 1 1 calc R U . . .
H8C H 0.4966 0.1798 0.2405 0.078 Uiso 1 1 calc R U . . .
H8B H 0.5709 0.1704 0.1690 0.078 Uiso 1 1 calc R U . . .
C2 C 0.4021(3) 0.12435(12) -0.01476(10) 0.0522(5) Uani 1 1 d . . . . .
H2 H 0.4015 0.0622 -0.0187 0.063 Uiso 1 1 calc R U . . .


_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
S1 N2 1.6095(17) . ?
S1 N1 1.6154(13) . ?
N3 C5 1.3580(19) . ?
N3 C4 1.3932(19) . ?
N3 H4 0.8600 . ?
O1 C7 1.2400(18) . ?
C4A N1 1.338(2) . ?
C4A C4 1.430(2) . ?
C4A C1A 1.433(2) . ?
C3 C4 1.375(2) . ?
C3 C2 1.420(2) . ?
C3 H3 0.9300 . ?
C7 C6 1.433(2) . ?
C7 C9 1.506(2) . ?
C5 C6 1.359(2) . ?
C5 C8 1.501(2) . ?
N2 C1A 1.342(2) . ?
C1 C2 1.354(3) . ?
C1 C1A 1.409(3) . ?
C1 H1 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8C 0.9600 . ?
C8 H8B 0.9600 . ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 S1 N1 100.86(8) . . ?
C5 N3 C4 131.56(13) . . ?
C5 N3 H4 114.2 . . ?
C4 N3 H4 114.2 . . ?
N1 C4A C4 125.09(14) . . ?
N1 C4A C1A 113.43(14) . . ?
C4 C4A C1A 121.47(15) . . ?
C4 C3 C2 121.19(16) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
O1 C7 C6 123.16(14) . . ?
O1 C7 C9 120.08(14) . . ?
C6 C7 C9 116.75(13) . . ?
C4A N1 S1 106.27(11) . . ?
C3 C4 N3 128.18(15) . . ?
C3 C4 C4A 116.31(14) . . ?
N3 C4 C4A 115.44(13) . . ?
N3 C5 C6 120.20(13) . . ?
N3 C5 C8 120.12(14) . . ?
C6 C5 C8 119.61(14) . . ?
C1A N2 S1 106.59(12) . . ?
C2 C1 C1A 117.10(16) . . ?
C2 C1 H1 121.5 . . ?
C1A C1 H1 121.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C1A C1 127.06(16) . . ?
N2 C1A C4A 112.84(15) . . ?
C1 C1A C4A 120.10(16) . . ?
C5 C6 C7 126.09(14) . . ?
C5 C6 H6 117.0 . . ?
C7 C6 H6 117.0 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C1 C2 C3 123.82(16) . . ?
C1 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.044


_symmetry_space_group_name_Hall  ?
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_mvv3b
_database_code_depnum_ccdc_archive 'CCDC 1457755'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C11 H11 N3 O S'
_chemical_formula_sum            'C11 H11 N3 O S'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         233.29

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.9956(4)
_cell_length_b                   10.8026(3)
_cell_length_c                   13.3402(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.279(1)
_cell_angle_gamma                90
_cell_volume                     2160.46(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7206
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.280
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.970

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9207
_exptl_absorpt_correction_T_max  0.9698
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?


_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            21035
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.358
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6080
_reflns_number_gt                4792
_reflns_threshold_expression     >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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0521P)²+0.3018P] 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         6080
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
S2 S 0.84416(2) 0.65563(3) 0.14338(3) 0.02413(9) Uani 1 1 d . . . . .
S1 S 0.34166(2) 0.28576(3) 0.12747(3) 0.02400(9) Uani 1 1 d . . . . .
N13 N 0.21673(6) 0.65191(9) 0.11492(8) 0.0182(2) Uani 1 1 d . . . . .
H14 H 0.2738 0.6435 0.1027 0.022 Uiso 1 1 calc R U . . .
N23 N 0.71704(6) 0.29146(9) 0.12733(8) 0.0185(2) Uani 1 1 d . . . . .
H24 H 0.7745 0.2991 0.1169 0.022 Uiso 1 1 calc R U . . .
O1 O 0.38028(6) 0.74644(8) 0.09113(7) 0.0246(2) Uani 1 1 d . . . . .
C24A C 0.72527(7) 0.51155(11) 0.13334(8) 0.0171(2) Uani 1 1 d . . . . .
C24 C 0.67078(7) 0.40239(11) 0.12615(9) 0.0176(2) Uani 1 1 d . . . . .
O2 O 0.87852(6) 0.19566(8) 0.10023(7) 0.0247(2) Uani 1 1 d . . . . .
C14 C 0.16956(7) 0.54097(11) 0.11605(9) 0.0169(2) Uani 1 1 d . . . . .
C14A C 0.22335(7) 0.43107(11) 0.12059(9) 0.0169(2) Uani 1 1 d . . . . .
C16 C 0.25169(8) 0.86512(11) 0.12390(9) 0.0190(2) Uani 1 1 d . . . . .
H16 H 0.2311 0.9472 0.1344 0.023 Uiso 1 1 calc R U . . .
N21 N 0.81477(7) 0.51198(9) 0.14080(8) 0.0196(2) Uani 1 1 d . . . . .
N11 N 0.31320(7) 0.42977(9) 0.12497(8) 0.0198(2) Uani 1 1 d . . . . .
C23 C 0.58019(8) 0.42222(12) 0.11555(10) 0.0228(3) Uani 1 1 d . . . . .
H23 H 0.5417 0.3529 0.1081 0.027 Uiso 1 1 calc R U . . .
C26 C 0.74979(8) 0.07767(11) 0.13425(9) 0.0195(2) Uani 1 1 d . . . . .
H26 H 0.7289 -0.0041 0.1454 0.023 Uiso 1 1 calc R U . . .
C15 C 0.19041(8) 0.77120(11) 0.12941(9) 0.0178(2) Uani 1 1 d . . . . .
C21A C 0.68664(8) 0.63335(11) 0.13090(9) 0.0196(2) Uani 1 1 d . . . . .
C13 C 0.07860(8) 0.52240(12) 0.11078(10) 0.0222(3) Uani 1 1 d . . . . .
H13 H 0.0402 0.5923 0.1063 0.027 Uiso 1 1 calc R U . . .
C12 C 0.04045(8) 0.40187(12) 0.11188(10) 0.0240(3) Uani 1 1 d . . . . .
H12 H -0.0227 0.3948 0.1098 0.029 Uiso 1 1 calc R U . . .
C17 C 0.34447(8) 0.84895(11) 0.10352(9) 0.0191(2) Uani 1 1 d . . . . .
C11 C 0.08992(8) 0.29596(12) 0.11579(10) 0.0232(3) Uani 1 1 d . . . . .
H11 H 0.0626 0.2166 0.1159 0.028 Uiso 1 1 calc R U . . .
C11A C 0.18414(8) 0.30991(11) 0.11966(9) 0.0196(2) Uani 1 1 d . . . . .
C25 C 0.68973(8) 0.17246(11) 0.14177(9) 0.0178(2) Uani 1 1 d . . . . .
N22 N 0.74845(7) 0.72381(10) 0.13600(8) 0.0246(2) Uani 1 1 d . . . . .
C21 C 0.59270(8) 0.64816(12) 0.12282(10) 0.0231(3) Uani 1 1 d . . . . .
H21 H 0.5659 0.7278 0.1225 0.028 Uiso 1 1 calc R U . . .
C22 C 0.54262(8) 0.54299(12) 0.11549(10) 0.0241(3) Uani 1 1 d . . . . .
H22 H 0.4796 0.5509 0.1101 0.029 Uiso 1 1 calc R U . . .
N12 N 0.24531(7) 0.21843(10) 0.12309(8) 0.0243(2) Uani 1 1 d . . . . .
C28 C 0.59504(8) 0.14485(13) 0.16775(11) 0.0267(3) Uani 1 1 d . . . . .
H28A H 0.5752 0.2039 0.2184 0.040 Uiso 1 1 calc R U . . .
H28B H 0.5911 0.0605 0.1944 0.040 Uiso 1 1 calc R U . . .
H28C H 0.5569 0.1521 0.1074 0.040 Uiso 1 1 calc R U . . .
C18 C 0.09572(8) 0.80128(12) 0.15355(11) 0.0269(3) Uani 1 1 d . . . . .
H18A H 0.0577 0.7899 0.0935 0.040 Uiso 1 1 calc R U . . .
H18B H 0.0919 0.8874 0.1761 0.040 Uiso 1 1 calc R U . . .
H18C H 0.0756 0.7462 0.2068 0.040 Uiso 1 1 calc R U . . .
C27 C 0.84206(8) 0.09304(11) 0.11066(9) 0.0205(2) Uani 1 1 d . . . . .
C19 C 0.40091(9) 0.96483(12) 0.09846(11) 0.0273(3) Uani 1 1 d . . . . .
H19A H 0.4616 0.9427 0.0795 0.041 Uiso 1 1 calc R U . . .
H19B H 0.4027 1.0054 0.1642 0.041 Uiso 1 1 calc R U . . .
H19C H 0.3750 1.0215 0.0484 0.041 Uiso 1 1 calc R U . . .
C29 C 0.89649(9) -0.02311(13) 0.09871(12) 0.0327(3) Uani 1 1 d . . . . .
H29A H 0.9560 -0.0014 0.0753 0.049 Uiso 1 1 calc R U . . .
H29B H 0.8669 -0.0777 0.0497 0.049 Uiso 1 1 calc R U . . .
H29C H 0.9020 -0.0657 0.1634 0.049 Uiso 1 1 calc R U . . .


_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
S2 N21 1.6133(11) . ?
S2 N22 1.6143(11) . ?
S1 N11 1.6133(10) . ?
S1 N12 1.6175(11) . ?
N13 C15 1.3628(15) . ?
N13 C14 1.3919(15) . ?
N13 H14 0.8800 . ?
N23 C25 1.3641(15) . ?
N23 C24 1.3845(15) . ?
N23 H24 0.8800 . ?
O1 C17 1.2434(14) . ?
C24A N21 1.3435(15) . ?
C24A C24 1.4367(16) . ?
C24A C21A 1.4378(16) . ?
C24 C23 1.3794(16) . ?
O2 C27 1.2453(15) . ?
C14 C13 1.3790(16) . ?
C14 C14A 1.4357(16) . ?
C14A N11 1.3475(15) . ?
C14A C11A 1.4347(16) . ?
C16 C15 1.3719(16) . ?
C16 C17 1.4343(16) . ?
C16 H16 0.9500 . ?
C23 C22 1.4211(18) . ?
C23 H23 0.9500 . ?
C26 C25 1.3689(17) . ?
C26 C27 1.4353(16) . ?
C26 H26 0.9500 . ?
C15 C18 1.4987(16) . ?
C21A N22 1.3476(16) . ?
C21A C21 1.4194(17) . ?
C13 C12 1.4224(18) . ?
C13 H13 0.9500 . ?
C12 C11 1.3639(18) . ?
C12 H12 0.9500 . ?
C17 C19 1.5134(17) . ?
C11 C11A 1.4208(16) . ?
C11 H11 0.9500 . ?
C11A N12 1.3484(16) . ?
C25 C28 1.4990(16) . ?
C21 C22 1.3642(18) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C27 C29 1.5073(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N21 S2 N22 101.27(6) . . ?
N11 S1 N12 101.37(5) . . ?
C15 N13 C14 131.59(10) . . ?
C15 N13 H14 114.2 . . ?
C14 N13 H14 114.2 . . ?
C25 N23 C24 131.70(10) . . ?
C25 N23 H24 114.1 . . ?
C24 N23 H24 114.1 . . ?
N21 C24A C24 125.00(11) . . ?
N21 C24A C21A 113.57(10) . . ?
C24 C24A C21A 121.42(10) . . ?
C23 C24 N23 128.88(11) . . ?
C23 C24 C24A 115.90(11) . . ?
N23 C24 C24A 115.18(10) . . ?
C13 C14 N13 128.83(11) . . ?
C13 C14 C14A 115.85(11) . . ?
N13 C14 C14A 115.30(10) . . ?
N11 C14A C11A 113.58(10) . . ?
N11 C14A C14 124.80(10) . . ?
C11A C14A C14 121.62(10) . . ?
C15 C16 C17 125.02(11) . . ?
C15 C16 H16 117.5 . . ?
C17 C16 H16 117.5 . . ?
C24A N21 S2 106.08(8) . . ?
C14A N11 S1 105.95(8) . . ?
C24 C23 C22 122.15(12) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C26 C27 124.65(11) . . ?
C25 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
N13 C15 C16 119.69(10) . . ?
N13 C15 C18 120.95(11) . . ?
C16 C15 C18 119.35(11) . . ?
N22 C21A C21 127.04(11) . . ?
N22 C21A C24A 112.72(10) . . ?
C21 C21A C24A 120.24(11) . . ?
C14 C13 C12 122.02(11) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C11 C12 C13 123.35(11) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
O1 C17 C16 123.87(11) . . ?
O1 C17 C19 119.15(11) . . ?
C16 C17 C19 116.97(10) . . ?
C12 C11 C11A 116.87(11) . . ?
C12 C11 H11 121.6 . . ?
C11A C11 H11 121.6 . . ?
N12 C11A C11 126.77(11) . . ?
N12 C11A C14A 112.96(10) . . ?
C11 C11A C14A 120.27(11) . . ?
N23 C25 C26 119.63(10) . . ?
N23 C25 C28 120.60(11) . . ?
C26 C25 C28 119.75(11) . . ?
C21A N22 S2 106.37(8) . . ?
C22 C21 C21A 117.09(11) . . ?
C22 C21 H21 121.5 . . ?
C21A C21 H21 121.5 . . ?
C21 C22 C23 123.16(11) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C11A N12 S1 106.14(8) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C27 C26 123.73(11) . . ?
O2 C27 C29 119.28(11) . . ?
C26 C27 C29 116.99(11) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.054

_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_mvv4a
_database_code_depnum_ccdc_archive 'CCDC 1457756'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H20 N6 O2 S2 Zn'
_chemical_formula_sum            'C22 H20 N6 O2 S2 Zn'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         529.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   7.3121(7)
_cell_length_b                   22.517(2)
_cell_length_c                   13.9416(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.916(3)
_cell_angle_gamma                90
_cell_volume                     2290.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3502
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.288
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.801

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?


_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex DUO CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 25
_diffrn_reflns_number            11631
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.809
_diffrn_reflns_theta_max         27.773
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2645
_reflns_number_gt                2220
_reflns_threshold_expression     >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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0531P)²+1.6250P] 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         2645
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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_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 0.0000 0.03894(2) 0.7500 0.01841(13) Uani 1 2 d S T P . .
S1 S -0.04246(10) 0.28355(3) 0.87884(6) 0.0352(2) Uani 1 1 d . . . . .
O1 O -0.2094(2) -0.00858(7) 0.77878(12) 0.0237(4) Uani 1 1 d . . . . .
C6 C -0.2142(3) 0.02728(10) 0.93961(18) 0.0218(5) Uani 1 1 d . . . . .
H6 H -0.2740 0.0209 0.9971 0.026 Uiso 1 1 calc R U . . .
N3 N 0.0243(3) 0.08395(8) 0.87155(14) 0.0203(4) Uani 1 1 d . . . . .
C7 C -0.2714(3) -0.00906(10) 0.86296(17) 0.0198(5) Uani 1 1 d . . . . .
C5 C -0.0797(3) 0.07231(10) 0.94413(17) 0.0201(5) Uani 1 1 d . . . . .
N1 N -0.0623(3) 0.21183(9) 0.87939(16) 0.0266(5) Uani 1 1 d . . . . .
C8 C -0.0557(4) 0.10674(11) 1.03639(18) 0.0266(6) Uani 1 1 d . . . . .
H8A H 0.0723 0.1195 1.0468 0.040 Uiso 1 1 calc R U . . .
H8B H -0.0877 0.0815 1.0900 0.040 Uiso 1 1 calc R U . . .
H8C H -0.1358 0.1417 1.0326 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1577(3) 0.12940(11) 0.87717(18) 0.0223(5) Uani 1 1 d . . . . .
C4A C 0.1077(3) 0.19038(11) 0.87885(18) 0.0231(5) Uani 1 1 d . . . . .
C1A C 0.2465(4) 0.23591(11) 0.87694(19) 0.0280(6) Uani 1 1 d . . . . .
C3 C 0.3432(3) 0.11689(11) 0.87109(18) 0.0245(5) Uani 1 1 d . . . . .
H3 H 0.3800 0.0765 0.8673 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4787(4) 0.16141(12) 0.8703(2) 0.0325(6) Uani 1 1 d . . . . .
H2 H 0.6035 0.1502 0.8681 0.039 Uiso 1 1 calc R U . . .
C9 C -0.4195(3) -0.05413(11) 0.8757(2) 0.0263(6) Uani 1 1 d . . . . .
H9A H -0.5329 -0.0414 0.8402 0.039 Uiso 1 1 calc R U . . .
H9B H -0.4405 -0.0577 0.9442 0.039 Uiso 1 1 calc R U . . .
H9C H -0.3815 -0.0927 0.8512 0.039 Uiso 1 1 calc R U . . .
N2 N 0.1775(3) 0.29087(10) 0.87677(18) 0.0348(6) Uani 1 1 d . . . . .
C1 C 0.4346(4) 0.22051(12) 0.8728(2) 0.0320(6) Uani 1 1 d . . . . .
H1 H 0.5266 0.2502 0.8718 0.038 Uiso 1 1 calc R U . . .


_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 1.9325(16) . ?
Zn1 O1 1.9325(16) 2_556 ?
Zn1 N3 1.972(2) 2_556 ?
Zn1 N3 1.972(2) . ?
S1 N2 1.619(3) . ?
S1 N1 1.622(2) . ?
O1 C7 1.287(3) . ?
C6 C7 1.388(3) . ?
C6 C5 1.411(3) . ?
C6 H6 0.9500 . ?
N3 C5 1.333(3) . ?
N3 C4 1.412(3) . ?
C7 C9 1.503(3) . ?
C5 C8 1.502(3) . ?
N1 C4A 1.334(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 C3 1.393(3) . ?
C4 C4A 1.421(3) . ?
C4A C1A 1.444(3) . ?
C1A N2 1.336(3) . ?
C1A C1 1.423(4) . ?
C3 C2 1.410(4) . ?
C3 H3 0.9500 . ?
C2 C1 1.370(4) . ?
C2 H2 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C1 H1 0.9500 . ?

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 O1 112.76(10) . 2_556 ?
O1 Zn1 N3 115.90(8) . 2_556 ?
O1 Zn1 N3 97.60(7) 2_556 2_556 ?
O1 Zn1 N3 97.61(7) . . ?
O1 Zn1 N3 115.90(8) 2_556 . ?
N3 Zn1 N3 118.14(11) 2_556 . ?
N2 S1 N1 100.99(12) . . ?
C7 O1 Zn1 121.85(15) . . ?
C7 C6 C5 129.1(2) . . ?
C7 C6 H6 115.4 . . ?
C5 C6 H6 115.4 . . ?
C5 N3 C4 121.9(2) . . ?
C5 N3 Zn1 121.91(16) . . ?
C4 N3 Zn1 116.20(15) . . ?
O1 C7 C6 126.2(2) . . ?
O1 C7 C9 114.5(2) . . ?
C6 C7 C9 119.2(2) . . ?
N3 C5 C6 122.7(2) . . ?
N3 C5 C8 120.6(2) . . ?
C6 C5 C8 116.7(2) . . ?
C4A N1 S1 106.07(17) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 N3 121.4(2) . . ?
C3 C4 C4A 116.7(2) . . ?
N3 C4 C4A 121.6(2) . . ?
N1 C4A C4 126.2(2) . . ?
N1 C4A C1A 113.5(2) . . ?
C4 C4A C1A 120.2(2) . . ?
N2 C1A C1 126.3(2) . . ?
N2 C1A C4A 113.1(2) . . ?
C1 C1A C4A 120.7(2) . . ?
C4 C3 C2 123.0(2) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C1 C2 C3 121.6(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1A N2 S1 106.33(18) . . ?
C2 C1 C1A 117.9(3) . . ?
C2 C1 H1 121.1 . . ?
C1A C1 H1 121.1 . . ?

_refine_diff_density_max         1.476
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.077

_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         0
_diffrn_standards_decay_%        0
_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

