# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_skcabf
_database_code_depnum_ccdc_archive 'CCDC 1817674'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_nottingham_internal_coll_name   SKCABF
_nottingham_internal_coll_number 13787
_nottingham_internal_coll_client SKC/AJB
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time 2.0000
_nottingham_internal_coll_frame_width 2.0000
_nottingham_internal_coll_user   pcxaeoc
_nottingham_internal_coll_date   07/07/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 08/07/2014
_nottingham_internal_process_user pcxaeoc
_nottingham_internal_solution_date 08/07/2014
_nottingham_internal_solution_user pcxaeoc
_nottingham_internal_refinement_date 08/07/2014
_nottingham_internal_refinement_user pcxaoec
_nottingham_internal_self_archive_date 11/07/2014
_nottingham_internal_self_validation_date 11/07/2014
_nottingham_internal_self_validation_user pcxaeoc
_nottingham_internal_validation_date 16/07/2014
_nottingham_internal_validation_user AJB
_nottingham_internal_archive_date 16/07/2014

_refine_special_details          
;
 ?
;
_audit_creation_date             2014-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H18 Cu N6 O2'
_chemical_formula_sum            'C12 H18 Cu N6 O2'
_chemical_formula_weight         341.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H38 Cu2 N12 O4'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   6.7641(8)
_cell_length_b                   11.5087(12)
_cell_length_c                   17.8781(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.172(11)
_cell_angle_gamma                90
_cell_volume                     1388.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2801
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.409
_cell_measurement_theta_min      2.518
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.365
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.151
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_unetI/netI     0.027
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5363
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.825
_diffrn_reflns_theta_min         4.573
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3271
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   51.00   77.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  -60.0000 13

#__ type_ start__ end____ width___ exp.time_
  2 omega   39.00   67.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  -30.0000 14

#__ type_ start__ end____ width___ exp.time_
  3 omega   41.00   97.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega   51.00   77.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000 -180.0000 13

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00  108.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega   50.00   76.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000 -150.0000 13

#__ type_ start__ end____ width___ exp.time_
  7 omega   31.00   91.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   97.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega  -65.00   31.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   77.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
 10 omega  -97.00  -17.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega   80.00  170.00   2.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  125.0000 -180.0000 45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0999361000
_diffrn_orient_matrix_UB_12      0.1196469000
_diffrn_orient_matrix_UB_13      -0.0111625000
_diffrn_orient_matrix_UB_21      -0.1098502000
_diffrn_orient_matrix_UB_22      -0.0433857000
_diffrn_orient_matrix_UB_23      -0.0731428000
_diffrn_orient_matrix_UB_31      -0.1734363000
_diffrn_orient_matrix_UB_32      -0.0415029000
_diffrn_orient_matrix_UB_33      0.0446146000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2528
_reflns_number_total             2722
_reflns_odcompleteness_completeness 99.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.38
_refine_diff_density_rms         0.06
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.08
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.045P)²+0.659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0842
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C10(H10A,H10B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Cu1 Cu 0.72221(4) 0.26662(2) 0.46134(2) 0.01479(11) Uani 1 1 d . . . . .
N1 N 0.6353(2) 0.37613(13) 0.38395(9) 0.0159(3) Uani 1 1 d . . . . .
O2 O 0.7394(2) 0.71491(14) 0.31471(8) 0.0247(3) Uani 1 1 d . . . . .
H2 H 0.838(4) 0.738(2) 0.3211(17) 0.037 Uiso 1 1 d R . . . .
C8 C 0.6408(2) 0.48747(16) 0.38826(10) 0.0154(3) Uani 1 1 d . . . . .
H8 H 0.5962 0.5304 0.3449 0.018 Uiso 1 1 calc R . . . .
N2 N 0.6957(2) 0.14529(14) 0.37628(9) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.7097(2) 0.55200(16) 0.45402(10) 0.0144(4) Uani 1 1 d . . . . .
N4 N 0.7617(3) 0.14187(15) 0.53548(9) 0.0225(4) Uani 1 1 d . . . . .
C5 C 0.7898(3) 0.73573(16) 0.51162(11) 0.0181(4) Uani 1 1 d . . . . .
H5 H 0.7990 0.8178 0.5078 0.022 Uiso 1 1 calc R . . . .
C6 C 0.6388(3) 0.74027(16) 0.38016(11) 0.0200(4) Uani 1 1 d . . . . .
H6A H 0.4965 0.7217 0.3699 0.024 Uiso 1 1 calc R . . . .
H6B H 0.6493 0.8247 0.3903 0.024 Uiso 1 1 calc R . . . .
C10 C 0.6941(3) 0.21296(17) 0.30564(11) 0.0202(4) Uani 1 1 d . . . . .
H10A H 0.6394 0.1648 0.2632 0.024 Uiso 1 1 calc R . . . .
H10B H 0.8312 0.2353 0.2959 0.024 Uiso 1 1 calc R . . . .
C4 C 0.7163(2) 0.67518(16) 0.44970(10) 0.0150(4) Uani 1 1 d . . . . .
N5 N 0.8199(2) 0.16053(14) 0.59839(9) 0.0196(3) Uani 1 1 d . . . . .
C12 C 0.8626(3) 0.06169(17) 0.37883(12) 0.0239(4) Uani 1 1 d . . . . .
H12A H 0.9874 0.1040 0.3756 0.036 Uiso 1 1 calc GR . . . .
H12B H 0.8439 0.0077 0.3365 0.036 Uiso 1 1 calc GR . . . .
H12C H 0.8668 0.0181 0.4260 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.5077(3) 0.08055(18) 0.38007(12) 0.0252(4) Uani 1 1 d . . . . .
H11A H 0.5087 0.0391 0.4280 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.4936 0.0245 0.3387 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.3962 0.1351 0.3760 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.8920(3) 0.51714(17) 0.65939(10) 0.0198(4) Uani 1 1 d . . . . .
H7A H 0.9439 0.5771 0.6945 0.030 Uiso 1 1 calc GR . . . .
H7B H 0.9932 0.4573 0.6543 0.030 Uiso 1 1 calc GR . . . .
H7C H 0.7738 0.4818 0.6784 0.030 Uiso 1 1 calc GR . . . .
C9 C 0.5683(3) 0.32116(16) 0.31226(10) 0.0204(4) Uani 1 1 d . . . . .
H9A H 0.5866 0.3747 0.2700 0.024 Uiso 1 1 calc R . . . .
H9B H 0.4262 0.3003 0.3118 0.024 Uiso 1 1 calc R . . . .
N3 N 0.8500(2) 0.68568(13) 0.57806(9) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.7715(2) 0.49704(16) 0.52262(10) 0.0137(3) Uani 1 1 d . . . . .
C1 C 0.8384(2) 0.57121(16) 0.58421(10) 0.0153(4) Uani 1 1 d . . . . .
N6 N 0.8750(3) 0.17408(16) 0.66091(9) 0.0267(4) Uani 1 1 d . . . . .
O1 O 0.77071(18) 0.38550(12) 0.53485(7) 0.0157(3) Uani 1 1 d . . . . .


_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
Cu1 N1 1.9313(16) . ?
Cu1 N2 2.0627(16) . ?
Cu1 N4 1.9591(17) . ?
Cu1 O1 1.9088(13) . ?
N1 C8 1.284(2) . ?
N1 C9 1.471(2) . ?
O2 H2 0.72(3) . ?
O2 C6 1.426(2) . ?
C8 H8 0.9500 . ?
C8 C3 1.439(2) . ?
N2 C10 1.483(2) . ?
N2 C12 1.481(2) . ?
N2 C11 1.480(2) . ?
C3 C4 1.421(3) . ?
C3 C2 1.416(2) . ?
N4 N5 1.184(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.370(3) . ?
C5 N3 1.356(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C4 1.512(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.518(3) . ?
N5 N6 1.163(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C1 1.501(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N3 C1 1.325(2) . ?
C2 C1 1.440(2) . ?
C2 O1 1.302(2) . ?

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 Cu1 N2 84.72(7) . . ?
N1 Cu1 N4 169.23(7) . . ?
N4 Cu1 N2 90.17(7) . . ?
O1 Cu1 N1 93.07(6) . . ?
O1 Cu1 N2 173.78(6) . . ?
O1 Cu1 N4 92.94(7) . . ?
C8 N1 Cu1 127.03(13) . . ?
C8 N1 C9 119.15(16) . . ?
C9 N1 Cu1 113.71(12) . . ?
C6 O2 H2 107(2) . . ?
N1 C8 H8 117.6 . . ?
N1 C8 C3 124.76(17) . . ?
C3 C8 H8 117.6 . . ?
C10 N2 Cu1 105.50(11) . . ?
C12 N2 Cu1 113.06(12) . . ?
C12 N2 C10 108.99(15) . . ?
C11 N2 Cu1 109.63(12) . . ?
C11 N2 C10 110.52(15) . . ?
C11 N2 C12 109.10(15) . . ?
C4 C3 C8 118.69(16) . . ?
C2 C3 C8 122.33(17) . . ?
C2 C3 C4 118.98(17) . . ?
N5 N4 Cu1 121.96(14) . . ?
C4 C5 H5 118.0 . . ?
N3 C5 H5 118.0 . . ?
N3 C5 C4 124.05(17) . . ?
O2 C6 H6A 108.6 . . ?
O2 C6 H6B 108.6 . . ?
O2 C6 C4 114.57(15) . . ?
H6A C6 H6B 107.6 . . ?
C4 C6 H6A 108.6 . . ?
C4 C6 H6B 108.6 . . ?
N2 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
N2 C10 C9 109.50(15) . . ?
H10A C10 H10B 108.2 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C3 C4 C6 121.91(16) . . ?
C5 C4 C3 118.33(17) . . ?
C5 C4 C6 119.73(17) . . ?
N6 N5 N4 177.1(2) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
N1 C9 C10 106.36(15) . . ?
N1 C9 H9A 110.5 . . ?
N1 C9 H9B 110.5 . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.6 . . ?
C1 N3 C5 118.63(16) . . ?
C3 C2 C1 117.01(16) . . ?
O1 C2 C3 125.54(16) . . ?
O1 C2 C1 117.45(16) . . ?
N3 C1 C7 118.33(16) . . ?
N3 C1 C2 122.91(16) . . ?
C2 C1 C7 118.74(16) . . ?
C2 O1 Cu1 126.41(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C8 C3 -1.8(3) . . . . ?
Cu1 N1 C9 C10 -33.10(18) . . . . ?
Cu1 N2 C10 C9 -41.27(17) . . . . ?
N1 C8 C3 C4 177.06(17) . . . . ?
N1 C8 C3 C2 -2.7(3) . . . . ?
O2 C6 C4 C3 -62.1(2) . . . . ?
O2 C6 C4 C5 119.95(19) . . . . ?
C8 N1 C9 C10 143.33(17) . . . . ?
C8 C3 C4 C5 -177.33(16) . . . . ?
C8 C3 C4 C6 4.7(2) . . . . ?
C8 C3 C2 C1 179.63(15) . . . . ?
C8 C3 C2 O1 -1.2(3) . . . . ?
N2 C10 C9 N1 49.1(2) . . . . ?
C3 C2 C1 C7 175.84(15) . . . . ?
C3 C2 C1 N3 -2.4(2) . . . . ?
C3 C2 O1 Cu1 9.3(2) . . . . ?
C5 N3 C1 C7 -175.81(15) . . . . ?
C5 N3 C1 C2 2.4(3) . . . . ?
C4 C3 C2 C1 -0.1(2) . . . . ?
C4 C3 C2 O1 178.99(15) . . . . ?
C4 C5 N3 C1 0.1(3) . . . . ?
C12 N2 C10 C9 -162.96(16) . . . . ?
C11 N2 C10 C9 77.16(19) . . . . ?
C9 N1 C8 C3 -177.74(16) . . . . ?
N3 C5 C4 C3 -2.6(3) . . . . ?
N3 C5 C4 C6 175.39(17) . . . . ?
C2 C3 C4 C5 2.5(2) . . . . ?
C2 C3 C4 C6 -175.47(15) . . . . ?
C1 C2 O1 Cu1 -171.58(11) . . . . ?
O1 C2 C1 C7 -3.4(2) . . . . ?
O1 C2 C1 N3 178.40(16) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 11 0.0708 0.2812 -0.4042 11.4797 -0.2046 -0.8530 0.4802
0 0 -11 0.1108 -0.2812 0.4042 -11.4797 0.2046 0.8530 -0.4802
4 2 -2 0.1464 4.1404 2.4230 -1.6317 -0.1056 -0.4406 -0.8914
-4 -2 2 0.1954 -4.1404 -2.4230 1.6317 0.1056 0.4406 0.8914
0 -7 1 0.0820 0.1173 -7.4226 1.2308 -0.9135 0.2191 0.3426
4 -1 -7 0.1261 3.7771 -0.5516 -6.5572 -0.3703 0.0886 -0.9247
-4 -2 6 0.1810 -3.9940 -1.9338 6.0597 0.1001 0.0794 1.0433
0 6 6 0.0413 0.0195 6.0321 5.9005 0.6539 -0.6954 0.0095
0 -6 8 0.0764 -0.0054 -5.9418 8.1080 -0.8009 -0.3347 0.6093
-4 1 3 0.1978 -3.9903 1.0435 3.0063 0.4901 0.1732 0.7829
0 -1 11 0.0659 0.0088 -0.9280 11.0239 -0.2350 -0.7670 0.5288
0 -6 -6 0.1103 -0.0195 -6.0321 -5.9005 -0.6539 0.6954 -0.0095
-1 -7 -5 0.1232 -1.0196 -7.0183 -4.8773 -0.6834 0.7732 0.2505
0 7 -5 0.0653 0.0106 6.9601 -5.1234 0.8889 0.0716 -0.5193
-4 0 5 0.1724 -3.9905 0.0575 5.0247 0.3496 0.0683 0.9139

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_SKCSMCu103_Jun2017_2
_database_code_depnum_ccdc_archive 'CCDC 1817791'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Cu2L2(NCS)2
_chemical_formula_moiety         'C13 H18 Cu N4 O2 S'
_chemical_formula_sum            'C13 H18 Cu N4 O2 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         357.91

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2788(4)
_cell_length_b                   10.1456(4)
_cell_length_c                   14.1768(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.976(2)
_cell_angle_gamma                90
_cell_volume                     1493.56(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4699
_cell_measurement_theta_min      2.5427
_cell_measurement_theta_max      27.3713
_cell_measurement_temperature    100(2)

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.105
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740

_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008) TWINABS v2008/4. Bruker AXS Inc. Madison, WI 53711,
USA.

;
_exptl_absorpt_correction_T_min  0.228866
_exptl_absorpt_correction_T_max  0.334297

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemens KFFMO2K-90'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART APEX II diffractometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.33

_diffrn_reflns_number            3564
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
Indexed and refined as a nonmerohedral twin with two domains. The ratio
between the domains is 0.190(5).
;

_reflns_number_total             3564
_reflns_number_gt                2594
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1151
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_number_reflns         3564
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+1.9956P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'APEX3 v2018.1-rc4 (Bruker AXS Inc., 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.11227(4) 0.58890(4) 0.28822(3) 0.01434(15) Uani d . . . 1 . .
S S1 0.12619(9) 0.15644(9) 0.16209(8) 0.0184(2) Uani d . . . 1 . .
O O1 0.1670(2) 0.5092(2) 0.41969(19) 0.0162(5) Uani d . . . 1 . .
O O2 0.1290(3) 0.9526(3) 0.6217(2) 0.0187(6) Uani d . . . 1 . .
H H2 0.183(4) 0.960(5) 0.675(4) 0.028 Uiso d U . . 1 . .
N N1 0.0578(3) 0.7500(3) 0.3348(2) 0.0160(6) Uani d . . . 1 . .
N N2 0.0394(3) 0.6780(3) 0.1477(2) 0.0155(6) Uani d . . . 1 . .
N N3 0.1812(3) 0.5029(3) 0.6751(2) 0.0164(6) Uani d . . . 1 . .
N N4 0.1174(3) 0.4154(3) 0.2271(2) 0.0172(6) Uani d . . . 1 . .
C C1 0.1913(3) 0.4694(3) 0.5887(3) 0.0151(7) Uani d . . . 1 . .
C C2 0.1543(3) 0.5551(3) 0.5003(3) 0.0143(7) Uani d . . . 1 . .
C C3 0.1049(3) 0.6796(3) 0.5095(3) 0.0132(7) Uani d . . . 1 . .
C C4 0.0945(3) 0.7136(4) 0.6038(3) 0.0167(8) Uani d . . . 1 . .
C C5 0.1322(3) 0.6240(4) 0.6814(3) 0.0164(7) Uani d . . . 1 . .
H H5 0.123846 0.647041 0.743474 0.02 Uiso calc U . R 1 . .
C C6 0.0444(3) 0.8466(4) 0.6198(3) 0.0186(8) Uani d . . . 1 . .
H H6A -0.040719 0.862325 0.564036 0.022 Uiso calc U . R 1 . .
H H6B 0.032412 0.845508 0.685336 0.022 Uiso calc U . R 1 . .
C C7 0.2452(3) 0.3362(4) 0.5817(3) 0.0187(8) Uani d . . . 1 . .
H H7A 0.337469 0.344083 0.597115 0.028 Uiso calc U . R 1 . .
H H7B 0.200986 0.301075 0.512284 0.028 Uiso calc U . R 1 . .
H H7C 0.232185 0.276344 0.631094 0.028 Uiso calc U . R 1 . .
C C8 0.0603(3) 0.7730(3) 0.4252(3) 0.0154(7) Uani d . . . 1 . .
H H8 0.030919 0.856526 0.437299 0.019 Uiso calc U . R 1 . .
C C9 -0.0002(4) 0.8486(4) 0.2538(3) 0.0220(8) Uani d . . . 1 . .
H H9A 0.026645 0.938199 0.281603 0.026 Uiso calc U . R 1 . .
H H9B -0.095293 0.843503 0.228015 0.026 Uiso calc U . R 1 . .
C C10 0.0434(4) 0.8221(4) 0.1677(3) 0.0187(8) Uani d . . . 1 . .
H H10A -0.013567 0.868684 0.105043 0.022 Uiso calc U . R 1 . .
H H10B 0.132254 0.855229 0.18642 0.022 Uiso calc U . R 1 . .
C C11 0.1112(4) 0.6509(4) 0.0820(3) 0.0219(8) Uani d . . . 1 . .
H H11A 0.06946 0.696452 0.016312 0.033 Uiso calc U . R 1 . .
H H11B 0.111768 0.55582 0.070113 0.033 Uiso calc U . R 1 . .
H H11C 0.199893 0.682576 0.11612 0.033 Uiso calc U . R 1 . .
C C12 -0.0951(4) 0.6317(4) 0.0954(3) 0.0231(8) Uani d . . . 1 . .
H H12A -0.13442 0.674307 0.028215 0.035 Uiso calc U . R 1 . .
H H12B -0.144205 0.654242 0.136913 0.035 Uiso calc U . R 1 . .
H H12C -0.09571 0.535888 0.086346 0.035 Uiso calc U . R 1 . .
C C13 0.1204(3) 0.3075(4) 0.2003(3) 0.0148(7) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.900(3) ?
Cu1 N1 . 1.949(3) ?
Cu1 N4 . 1.972(3) ?
Cu1 N2 . 2.045(3) ?
S1 C13 . 1.635(4) ?
O1 C2 . 1.294(4) ?
O2 C6 . 1.430(4) ?
O2 H2 . 0.77(5) ?
N1 C8 . 1.292(4) ?
N1 C9 . 1.470(5) ?
N2 C11 . 1.479(4) ?
N2 C12 . 1.481(5) ?
N2 C10 . 1.486(4) ?
N3 C1 . 1.318(4) ?
N3 C5 . 1.365(5) ?
N4 C13 . 1.164(5) ?
C1 C2 . 1.446(5) ?
C1 C7 . 1.501(5) ?
C2 C3 . 1.406(5) ?
C3 C4 . 1.430(5) ?
C3 C8 . 1.453(5) ?
C4 C5 . 1.361(5) ?
C4 C6 . 1.514(5) ?
C5 H5 . 0.95 ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8 . 0.95 ?
C9 C10 . 1.508(5) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 N1 . . 92.84(11) ?
O1 Cu1 N4 . . 89.82(11) ?
N1 Cu1 N4 . . 164.54(13) ?
O1 Cu1 N2 . . 175.33(10) ?
N1 Cu1 N2 . . 84.23(12) ?
N4 Cu1 N2 . . 92.06(12) ?
C2 O1 Cu1 . . 127.4(2) ?
C6 O2 H2 . . 111.(4) ?
C8 N1 C9 . . 118.8(3) ?
C8 N1 Cu1 . . 126.8(3) ?
C9 N1 Cu1 . . 114.2(2) ?
C11 N2 C12 . . 109.3(3) ?
C11 N2 C10 . . 108.6(3) ?
C12 N2 C10 . . 110.9(3) ?
C11 N2 Cu1 . . 114.9(2) ?
C12 N2 Cu1 . . 107.0(2) ?
C10 N2 Cu1 . . 106.1(2) ?
C1 N3 C5 . . 118.5(3) ?
C13 N4 Cu1 . . 172.9(3) ?
N3 C1 C2 . . 123.3(3) ?
N3 C1 C7 . . 118.5(3) ?
C2 C1 C7 . . 118.2(3) ?
O1 C2 C3 . . 126.1(3) ?
O1 C2 C1 . . 117.0(3) ?
C3 C2 C1 . . 116.8(3) ?
C2 C3 C4 . . 118.9(3) ?
C2 C3 C8 . . 122.2(3) ?
C4 C3 C8 . . 118.9(3) ?
C5 C4 C3 . . 118.7(3) ?
C5 C4 C6 . . 119.5(3) ?
C3 C4 C6 . . 121.8(3) ?
C4 C5 N3 . . 123.7(3) ?
C4 C5 H5 . . 118.1 ?
N3 C5 H5 . . 118.1 ?
O2 C6 C4 . . 112.9(3) ?
O2 C6 H6A . . 109.0 ?
C4 C6 H6A . . 109.0 ?
O2 C6 H6B . . 109.0 ?
C4 C6 H6B . . 109.0 ?
H6A C6 H6B . . 107.8 ?
C1 C7 H7A . . 109.5 ?
C1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N1 C8 C3 . . 124.4(3) ?
N1 C8 H8 . . 117.8 ?
C3 C8 H8 . . 117.8 ?
N1 C9 C10 . . 108.9(3) ?
N1 C9 H9A . . 109.9 ?
C10 C9 H9A . . 109.9 ?
N1 C9 H9B . . 109.9 ?
C10 C9 H9B . . 109.9 ?
H9A C9 H9B . . 108.3 ?
N2 C10 C9 . . 109.5(3) ?
N2 C10 H10A . . 109.8 ?
C9 C10 H10A . . 109.8 ?
N2 C10 H10B . . 109.8 ?
C9 C10 H10B . . 109.8 ?
H10A C10 H10B . . 108.2 ?
N2 C11 H11A . . 109.5 ?
N2 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
N2 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N2 C12 H12A . . 109.5 ?
N2 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N2 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N4 C13 S1 . . 179.2(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N3 C1 C2 . . . . 0.6(5) ?
C5 N3 C1 C7 . . . . -179.9(3) ?
Cu1 O1 C2 C3 . . . . -5.0(5) ?
Cu1 O1 C2 C1 . . . . 173.4(2) ?
N3 C1 C2 O1 . . . . -178.8(3) ?
C7 C1 C2 O1 . . . . 1.8(5) ?
N3 C1 C2 C3 . . . . -0.2(5) ?
C7 C1 C2 C3 . . . . -179.6(3) ?
O1 C2 C3 C4 . . . . 178.5(3) ?
C1 C2 C3 C4 . . . . 0.0(5) ?
O1 C2 C3 C8 . . . . 0.6(5) ?
C1 C2 C3 C8 . . . . -177.9(3) ?
C2 C3 C4 C5 . . . . -0.3(5) ?
C8 C3 C4 C5 . . . . 177.7(3) ?
C2 C3 C4 C6 . . . . 178.9(3) ?
C8 C3 C4 C6 . . . . -3.1(5) ?
C3 C4 C5 N3 . . . . 0.8(5) ?
C6 C4 C5 N3 . . . . -178.5(3) ?
C1 N3 C5 C4 . . . . -1.0(5) ?
C5 C4 C6 O2 . . . . 112.0(4) ?
C3 C4 C6 O2 . . . . -67.2(4) ?
C9 N1 C8 C3 . . . . 174.7(3) ?
Cu1 N1 C8 C3 . . . . -0.3(5) ?
C2 C3 C8 N1 . . . . 2.2(5) ?
C4 C3 C8 N1 . . . . -175.7(3) ?
C8 N1 C9 C10 . . . . 162.7(3) ?
Cu1 N1 C9 C10 . . . . -21.7(4) ?
C11 N2 C10 C9 . . . . -166.4(3) ?
C12 N2 C10 C9 . . . . 73.4(4) ?
Cu1 N2 C10 C9 . . . . -42.4(3) ?
N1 C9 C10 N2 . . . . 42.4(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2 N3 2_556 0.77(5) 2.12(5) 2.886(4) 173.(5) ?
C7 H7A S1 4_666 0.98 3.02 3.994(4) 173.5 ?
C8 H8 O2 . 0.95 2.6 3.162(5) 118.4 ?
C8 H8 O2 3_576 0.95 2.55 3.412(4) 150.3 ?
C10 H10B N4 2 0.99 2.67 3.648(5) 168.0 ?
C11 H11A S1 3_565 0.98 3.02 3.966(4) 162.0 ?
C11 H11B N4 . 0.98 2.62 3.136(5) 112.8 ?
C11 H11C S1 2 0.98 3.0 3.681(4) 127.8 ?

