# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_kappa-(ET)2Cu(CN)[N(CN)2]-100K
_database_code_depnum_ccdc_archive 'CCDC 1016170'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2Cu(CN)[N(CN)2]
_chemical_formula_moiety         '2(C10 H8 S8), (C3 Cu1 N4)'
_chemical_formula_sum            'C23 H16 Cu N4 S16'
_chemical_formula_weight         924.90

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1) '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   15.9296(17)
_cell_length_b                   8.5690(9)
_cell_length_c                   12.7261(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.3550(10)
_cell_angle_gamma                90.00
_cell_volume                     1617.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3162
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.85

_exptl_crystal_description       'elongate hexagonal plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             934
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8788
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         26.99
_reflns_number_total             4521
_reflns_number_gt                3583
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0218P)²+1.7183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_number_reflns         4521
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4668(4) 0.6228(8) 0.1480(5) 0.0148(14) Uani 1 1 d . . .
C2 C 0.5416(4) 0.6265(8) 0.1203(5) 0.0154(14) Uani 1 1 d . . .
C3 C 0.3454(4) 0.7028(8) 0.2279(6) 0.0158(15) Uani 1 1 d . . .
C4 C 0.3062(4) 0.5925(8) 0.1492(6) 0.0151(16) Uani 1 1 d . . .
C5 C 0.6985(4) 0.6938(8) 0.1154(5) 0.0143(15) Uani 1 1 d . . .
C6 C 0.6683(4) 0.5713(9) 0.0447(6) 0.0175(16) Uani 1 1 d . . .
C7 C 0.1946(4) 0.7061(9) 0.2811(6) 0.0296(19) Uani 1 1 d . . .
H7A H 0.2089 0.6045 0.3224 0.036 Uiso 1 1 calc R . .
H7B H 0.1557 0.7673 0.3125 0.036 Uiso 1 1 calc R . .
C8 C 0.1418(4) 0.6735(8) 0.1580(6) 0.0273(16) Uani 1 1 d . . .
H8A H 0.1345 0.7730 0.1145 0.033 Uiso 1 1 calc R . .
H8B H 0.0802 0.6359 0.1497 0.033 Uiso 1 1 calc R . .
C9 C 0.8614(4) 0.6858(8) 0.0792(5) 0.0169(15) Uani 1 1 d . . .
H9A H 0.9085 0.7554 0.0696 0.020 Uiso 1 1 calc R . .
H9B H 0.8930 0.5957 0.1274 0.020 Uiso 1 1 calc R . .
C10 C 0.8022(4) 0.6246(9) -0.0354(5) 0.0204(16) Uani 1 1 d . . .
H10A H 0.8416 0.5831 -0.0747 0.025 Uiso 1 1 calc R . .
H10B H 0.7666 0.7134 -0.0813 0.025 Uiso 1 1 calc R . .
S1 S 0.45763(11) 0.7493(2) 0.25154(14) 0.0183(4) Uani 1 1 d . . .
S2 S 0.37435(10) 0.5029(2) 0.08559(13) 0.0153(4) Uani 1 1 d . . .
S3 S 0.62609(10) 0.7632(2) 0.17977(14) 0.0173(4) Uani 1 1 d . . .
S4 S 0.56008(10) 0.5003(2) 0.02350(13) 0.0154(4) Uani 1 1 d . . .
S5 S 0.29847(11) 0.8116(2) 0.30845(14) 0.0238(4) Uani 1 1 d . . .
S6 S 0.19426(11) 0.5306(2) 0.09832(19) 0.0346(6) Uani 1 1 d . . .
S7 S 0.80031(10) 0.7946(2) 0.15283(14) 0.0199(4) Uani 1 1 d . . .
S8 S 0.72508(11) 0.4728(2) -0.03018(14) 0.0224(4) Uani 1 1 d . . .
C11 C 0.4634(4) 0.3446(9) 0.3729(5) 0.0135(13) Uani 1 1 d . . .
C12 C 0.5382(4) 0.3453(9) 0.3447(5) 0.0139(13) Uani 1 1 d . . .
C13 C 0.3443(4) 0.3913(8) 0.4622(5) 0.0130(14) Uani 1 1 d . . .
C14 C 0.3106(4) 0.2772(8) 0.3876(5) 0.0155(15) Uani 1 1 d . . .
C15 C 0.6994(4) 0.3754(8) 0.3479(5) 0.0136(15) Uani 1 1 d . . .
C16 C 0.6611(4) 0.2683(8) 0.2686(5) 0.0155(15) Uani 1 1 d . . .
C17 C 0.2067(4) 0.3443(10) 0.5397(5) 0.0171(14) Uani 1 1 d . . .
H17A H 0.2340 0.2474 0.5822 0.021 Uiso 1 1 calc R . .
H17B H 0.1669 0.3911 0.5766 0.021 Uiso 1 1 calc R . .
C18 C 0.1494(4) 0.3001(9) 0.4197(5) 0.0191(16) Uani 1 1 d . . .
H18A H 0.1302 0.3972 0.3735 0.023 Uiso 1 1 calc R . .
H18B H 0.0938 0.2457 0.4195 0.023 Uiso 1 1 calc R . .
C19 C 0.8433(4) 0.3812(7) 0.2829(5) 0.0200(14) Uani 1 1 d . . .
H19A H 0.8095 0.4489 0.2171 0.024 Uiso 1 1 calc R . .
H19B H 0.9090 0.4029 0.3030 0.024 Uiso 1 1 calc R . .
C20 C 0.8255(4) 0.2123(8) 0.2474(6) 0.0229(16) Uani 1 1 d . . .
H20A H 0.8554 0.1447 0.3147 0.028 Uiso 1 1 calc R . .
H20B H 0.8540 0.1892 0.1909 0.028 Uiso 1 1 calc R . .
S11 S 0.44976(10) 0.4664(2) 0.47529(13) 0.0158(4) Uani 1 1 d . . .
S12 S 0.37516(10) 0.2158(2) 0.30891(14) 0.0159(4) Uani 1 1 d . . .
S13 S 0.63076(10) 0.4660(2) 0.41116(13) 0.0156(4) Uani 1 1 d . . .
S14 S 0.54684(10) 0.2270(2) 0.23847(14) 0.0163(4) Uani 1 1 d . . .
S15 S 0.29643(11) 0.4814(2) 0.55032(14) 0.0206(4) Uani 1 1 d . . .
S16 S 0.20857(10) 0.1741(2) 0.35515(14) 0.0177(4) Uani 1 1 d . . .
S17 S 0.81205(10) 0.4354(2) 0.40100(14) 0.0182(4) Uani 1 1 d . . .
S18 S 0.70720(11) 0.1601(2) 0.18673(15) 0.0202(4) Uani 1 1 d . . .
Cu1 Cu 0.01012(6) -0.16211(12) 0.40684(8) 0.0291(2) Uani 1 1 d . . .
C21 C 0.0135(4) -0.3634(8) 0.4668(6) 0.0236(15) Uani 1 1 d . . .
N21 N -0.0135(3) 0.0229(7) 0.4881(5) 0.0237(13) Uani 1 1 d . . .
N22 N 0.0077(4) 0.1034(7) 0.1093(5) 0.0217(14) Uani 1 1 d . . .
C22 C 0.0129(4) 0.0189(8) 0.1974(6) 0.0268(17) Uani 1 1 d . . .
N23 N 0.0153(4) -0.0671(7) 0.2719(5) 0.0318(14) Uani 1 1 d . . .
C23 C 0.0019(4) 0.2546(9) 0.1208(6) 0.0296(17) Uani 1 1 d . . .
N24 N -0.0066(4) 0.3857(9) 0.1186(6) 0.053(2) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C2 1.360(8) . ?
C1 S2 1.733(6) . ?
C1 S1 1.752(6) . ?
C2 S3 1.737(7) . ?
C2 S4 1.744(7) . ?
C3 C4 1.353(9) . ?
C3 S5 1.743(7) . ?
C3 S1 1.748(6) . ?
C4 S6 1.744(6) . ?
C4 S2 1.750(6) . ?
C5 C6 1.352(9) . ?
C5 S7 1.743(6) . ?
C5 S3 1.745(6) . ?
C6 S8 1.751(7) . ?
C6 S4 1.754(6) . ?
C7 C8 1.510(9) . ?
C7 S5 1.804(7) . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C8 S6 1.799(6) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C9 C10 1.513(8) . ?
C9 S7 1.833(6) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.807(7) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11 C12 1.364(7) . ?
C11 S12 1.739(7) . ?
C11 S11 1.744(7) . ?
C12 S14 1.734(7) . ?
C12 S13 1.747(6) . ?
C13 C14 1.332(8) . ?
C13 S15 1.749(6) . ?
C13 S11 1.750(6) . ?
C14 S12 1.758(6) . ?
C14 S16 1.762(6) . ?
C15 C16 1.335(8) . ?
C15 S17 1.749(6) . ?
C15 S13 1.758(6) . ?
C16 S18 1.743(6) . ?
C16 S14 1.755(6) . ?
C17 C18 1.515(8) . ?
C17 S15 1.816(7) . ?
C17 H17A 1.0000 . ?
C17 H17B 1.0000 . ?
C18 S16 1.815(6) . ?
C18 H18A 1.0000 . ?
C18 H18B 1.0000 . ?
C19 C20 1.513(9) . ?
C19 S17 1.807(6) . ?
C19 H19A 1.0000 . ?
C19 H19B 1.0000 . ?
C20 S18 1.813(6) . ?
C20 H20A 1.0000 . ?
C20 H20B 1.0000 . ?
Cu1 C21 1.879(7) . ?
Cu1 N23 1.929(6) . ?
Cu1 N21 2.002(6) . ?
C21 N21 1.131(8) 2_546 ?
N21 C21 1.131(8) 2_556 ?
N22 C23 1.310(9) . ?
N22 C22 1.312(9) . ?
C22 N23 1.191(8) . ?
C23 N24 1.131(9) . ?

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
C2 C1 S2 125.0(5) . . ?
C2 C1 S1 120.0(5) . . ?
S2 C1 S1 115.0(3) . . ?
C1 C2 S3 121.1(5) . . ?
C1 C2 S4 123.9(5) . . ?
S3 C2 S4 115.0(3) . . ?
C4 C3 S5 128.9(5) . . ?
C4 C3 S1 117.0(5) . . ?
S5 C3 S1 114.1(4) . . ?
C3 C4 S6 128.4(5) . . ?
C3 C4 S2 116.9(5) . . ?
S6 C4 S2 114.7(4) . . ?
C6 C5 S7 129.6(5) . . ?
C6 C5 S3 116.2(5) . . ?
S7 C5 S3 114.3(4) . . ?
C5 C6 S8 127.4(5) . . ?
C5 C6 S4 117.6(5) . . ?
S8 C6 S4 115.0(4) . . ?
C8 C7 S5 114.7(4) . . ?
C8 C7 H7A 108.6 . . ?
S5 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
S5 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 S6 113.2(5) . . ?
C7 C8 H8A 108.9 . . ?
S6 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
S6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 S7 114.1(4) . . ?
C10 C9 H9A 108.7 . . ?
S7 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
S7 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 S8 114.1(4) . . ?
C9 C10 H10A 108.7 . . ?
S8 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
S8 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C3 S1 C1 95.1(3) . . ?
C1 S2 C4 95.4(3) . . ?
C2 S3 C5 96.1(3) . . ?
C2 S4 C6 94.9(3) . . ?
C3 S5 C7 100.3(3) . . ?
C4 S6 C8 101.9(3) . . ?
C5 S7 C9 102.9(3) . . ?
C6 S8 C10 99.5(3) . . ?
C12 C11 S12 120.9(5) . . ?
C12 C11 S11 123.6(5) . . ?
S12 C11 S11 115.5(3) . . ?
C11 C12 S14 121.8(5) . . ?
C11 C12 S13 122.6(5) . . ?
S14 C12 S13 115.5(3) . . ?
C14 C13 S15 128.7(5) . . ?
C14 C13 S11 117.5(5) . . ?
S15 C13 S11 113.8(4) . . ?
C13 C14 S12 117.3(5) . . ?
C13 C14 S16 129.3(5) . . ?
S12 C14 S16 113.4(4) . . ?
C16 C15 S17 128.0(5) . . ?
C16 C15 S13 117.5(4) . . ?
S17 C15 S13 114.5(4) . . ?
C15 C16 S18 129.9(5) . . ?
C15 C16 S14 117.1(5) . . ?
S18 C16 S14 113.0(4) . . ?
C18 C17 S15 114.0(4) . . ?
C18 C17 H17A 108.8 . . ?
S15 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
S15 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 S16 112.5(4) . . ?
C17 C18 H18A 109.1 . . ?
S16 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
S16 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 S17 114.6(4) . . ?
C20 C19 H19A 108.6 . . ?
S17 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
S17 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 S18 114.6(5) . . ?
C19 C20 H20A 108.6 . . ?
S18 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
S18 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C11 S11 C13 94.9(3) . . ?
C11 S12 C14 94.8(3) . . ?
C12 S13 C15 94.1(3) . . ?
C12 S14 C16 94.7(3) . . ?
C13 S15 C17 100.5(3) . . ?
C14 S16 C18 100.5(3) . . ?
C15 S17 C19 99.1(3) . . ?
C16 S18 C20 102.3(3) . . ?
C21 Cu1 N23 138.1(3) . . ?
C21 Cu1 N21 120.0(3) . . ?
N23 Cu1 N21 101.7(2) . . ?
N21 C21 Cu1 172.7(6) 2_546 . ?
C21 N21 Cu1 168.3(5) 2_556 . ?
C23 N22 C22 115.8(6) . . ?
N23 C22 N22 175.0(7) . . ?
C22 N23 Cu1 166.1(6) . . ?
N24 C23 N22 172.7(9) . . ?

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
S2 C1 C2 S3 174.3(4) . . . . ?
S1 C1 C2 S3 -3.9(8) . . . . ?
S2 C1 C2 S4 -4.8(9) . . . . ?
S1 C1 C2 S4 177.0(4) . . . . ?
S5 C3 C4 S6 3.4(10) . . . . ?
S1 C3 C4 S6 -174.7(4) . . . . ?
S5 C3 C4 S2 -178.8(4) . . . . ?
S1 C3 C4 S2 3.1(7) . . . . ?
S7 C5 C6 S8 1.3(10) . . . . ?
S3 C5 C6 S8 -178.7(4) . . . . ?
S7 C5 C6 S4 -178.6(4) . . . . ?
S3 C5 C6 S4 1.5(7) . . . . ?
S5 C7 C8 S6 70.6(6) . . . . ?
S7 C9 C10 S8 -67.9(6) . . . . ?
C4 C3 S1 C1 2.1(6) . . . . ?
S5 C3 S1 C1 -176.3(4) . . . . ?
C2 C1 S1 C3 171.9(6) . . . . ?
S2 C1 S1 C3 -6.5(4) . . . . ?
C2 C1 S2 C4 -170.5(6) . . . . ?
S1 C1 S2 C4 7.8(4) . . . . ?
C3 C4 S2 C1 -6.6(6) . . . . ?
S6 C4 S2 C1 171.5(4) . . . . ?
C1 C2 S3 C5 176.7(6) . . . . ?
S4 C2 S3 C5 -4.1(4) . . . . ?
C6 C5 S3 C2 1.6(6) . . . . ?
S7 C5 S3 C2 -178.4(4) . . . . ?
C1 C2 S4 C6 -176.2(6) . . . . ?
S3 C2 S4 C6 4.7(4) . . . . ?
C5 C6 S4 C2 -3.7(6) . . . . ?
S8 C6 S4 C2 176.4(4) . . . . ?
C4 C3 S5 C7 12.4(7) . . . . ?
S1 C3 S5 C7 -169.5(4) . . . . ?
C8 C7 S5 C3 -48.9(6) . . . . ?
C3 C4 S6 C8 9.8(7) . . . . ?
S2 C4 S6 C8 -168.0(4) . . . . ?
C7 C8 S6 C4 -45.4(5) . . . . ?
C6 C5 S7 C9 -3.5(7) . . . . ?
S3 C5 S7 C9 176.5(4) . . . . ?
C10 C9 S7 C5 36.3(6) . . . . ?
C5 C6 S8 C10 -23.7(7) . . . . ?
S4 C6 S8 C10 156.1(4) . . . . ?
C9 C10 S8 C6 56.7(6) . . . . ?
S12 C11 C12 S14 3.8(9) . . . . ?
S11 C11 C12 S14 -177.5(4) . . . . ?
S12 C11 C12 S13 -177.0(4) . . . . ?
S11 C11 C12 S13 1.7(9) . . . . ?
S15 C13 C14 S12 178.4(4) . . . . ?
S11 C13 C14 S12 -0.8(7) . . . . ?
S15 C13 C14 S16 -2.1(9) . . . . ?
S11 C13 C14 S16 178.7(4) . . . . ?
S17 C15 C16 S18 -3.6(10) . . . . ?
S13 C15 C16 S18 178.2(4) . . . . ?
S17 C15 C16 S14 176.9(4) . . . . ?
S13 C15 C16 S14 -1.3(7) . . . . ?
S15 C17 C18 S16 71.9(6) . . . . ?
S17 C19 C20 S18 67.7(6) . . . . ?
C12 C11 S11 C13 -178.5(6) . . . . ?
S12 C11 S11 C13 0.2(4) . . . . ?
C14 C13 S11 C11 0.4(5) . . . . ?
S15 C13 S11 C11 -178.9(4) . . . . ?
C12 C11 S12 C14 178.2(6) . . . . ?
S11 C11 S12 C14 -0.5(4) . . . . ?
C13 C14 S12 C11 0.8(6) . . . . ?
S16 C14 S12 C11 -178.8(4) . . . . ?
C11 C12 S13 C15 170.5(6) . . . . ?
S14 C12 S13 C15 -10.2(4) . . . . ?
C16 C15 S13 C12 6.9(5) . . . . ?
S17 C15 S13 C12 -171.6(4) . . . . ?
C11 C12 S14 C16 -171.0(6) . . . . ?
S13 C12 S14 C16 9.7(4) . . . . ?
C15 C16 S14 C12 -5.0(6) . . . . ?
S18 C16 S14 C12 175.3(4) . . . . ?
C14 C13 S15 C17 14.6(7) . . . . ?
S11 C13 S15 C17 -166.3(4) . . . . ?
C18 C17 S15 C13 -49.2(6) . . . . ?
C13 C14 S16 C18 15.3(7) . . . . ?
S12 C14 S16 C18 -165.1(4) . . . . ?
C17 C18 S16 C14 -48.8(6) . . . . ?
C16 C15 S17 C19 23.5(7) . . . . ?
S13 C15 S17 C19 -158.3(4) . . . . ?
C20 C19 S17 C15 -54.8(5) . . . . ?
C15 C16 S18 C20 6.4(7) . . . . ?
S14 C16 S18 C20 -174.0(4) . . . . ?
C19 C20 S18 C16 -37.8(6) . . . . ?
N23 Cu1 C21 N21 -173(4) . . . 2_546 ?
N21 Cu1 C21 N21 1(5) . . . 2_546 ?
C21 Cu1 N21 C21 125(3) . . . 2_556 ?
N23 Cu1 N21 C21 -59(3) . . . 2_556 ?
C23 N22 C22 N23 158(8) . . . . ?
N22 C22 N23 Cu1 -143(7) . . . . ?
C21 Cu1 N23 C22 168(2) . . . . ?
N21 Cu1 N23 C22 -7(2) . . . . ?
C22 N22 C23 N24 -161(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.137

_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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_kappa-(ET)2Cu(CN)[N(CN)2]-150K
_database_code_depnum_ccdc_archive 'CCDC 1016171'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2Cu(CN)[N(CN)2]
_chemical_formula_moiety         '2(C10 H8 S8), (C3 Cu1 N4)'
_chemical_formula_sum            'C23 H16 Cu N4 S16'
_chemical_formula_weight         924.90

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1) '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   15.9380(18)
_cell_length_b                   8.5815(10)
_cell_length_c                   12.7618(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.2430(10)
_cell_angle_gamma                90.00
_cell_volume                     1626.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2893
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.07

_exptl_crystal_description       'elongate hexagonal plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             934
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_T_max  0.9186
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8787
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4524
_reflns_number_gt                3425
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0282P)²+1.3098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_number_reflns         4524
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4672(4) 0.6243(9) 0.1482(5) 0.0190(15) Uani 1 1 d . . .
C2 C 0.5416(4) 0.6258(9) 0.1208(5) 0.0205(16) Uani 1 1 d . . .
C3 C 0.3456(4) 0.7032(8) 0.2273(6) 0.0194(17) Uani 1 1 d . . .
C4 C 0.3070(4) 0.5932(9) 0.1494(6) 0.0227(18) Uani 1 1 d . . .
C5 C 0.6987(4) 0.6936(8) 0.1150(6) 0.0198(17) Uani 1 1 d . . .
C6 C 0.6683(4) 0.5710(9) 0.0449(6) 0.0222(17) Uani 1 1 d . . .
C7 C 0.1942(5) 0.7057(10) 0.2805(6) 0.037(2) Uani 1 1 d . . .
H7A H 0.2083 0.6045 0.3221 0.044 Uiso 1 1 calc R . .
H7B H 0.1552 0.7672 0.3114 0.044 Uiso 1 1 calc R . .
C8 C 0.1419(4) 0.6724(9) 0.1588(6) 0.0356(18) Uani 1 1 d . . .
H8A H 0.1341 0.7716 0.1151 0.043 Uiso 1 1 calc R . .
H8B H 0.0807 0.6339 0.1508 0.043 Uiso 1 1 calc R . .
C9 C 0.8611(4) 0.6862(9) 0.0792(6) 0.0224(17) Uani 1 1 d . . .
H9A H 0.9079 0.7562 0.0696 0.027 Uiso 1 1 calc R . .
H9B H 0.8928 0.5963 0.1269 0.027 Uiso 1 1 calc R . .
C10 C 0.8018(4) 0.6251(10) -0.0354(6) 0.0261(18) Uani 1 1 d . . .
H10A H 0.8412 0.5839 -0.0747 0.031 Uiso 1 1 calc R . .
H10B H 0.7663 0.7138 -0.0810 0.031 Uiso 1 1 calc R . .
S1 S 0.45755(11) 0.7495(2) 0.25118(15) 0.0242(4) Uani 1 1 d . . .
S2 S 0.37471(10) 0.5039(2) 0.08599(14) 0.0207(4) Uani 1 1 d . . .
S3 S 0.62634(11) 0.7626(2) 0.18003(15) 0.0228(4) Uani 1 1 d . . .
S4 S 0.55995(11) 0.5011(2) 0.02374(14) 0.0205(4) Uani 1 1 d . . .
S5 S 0.29869(12) 0.8115(2) 0.30837(16) 0.0317(5) Uani 1 1 d . . .
S6 S 0.19494(12) 0.5307(3) 0.0995(2) 0.0450(7) Uani 1 1 d . . .
S7 S 0.80026(11) 0.7932(2) 0.15279(15) 0.0266(5) Uani 1 1 d . . .
S8 S 0.72488(12) 0.4735(2) -0.03010(16) 0.0295(5) Uani 1 1 d . . .
C11 C 0.4632(4) 0.3431(10) 0.3732(5) 0.0186(14) Uani 1 1 d . . .
C12 C 0.5382(4) 0.3449(10) 0.3445(5) 0.0193(15) Uani 1 1 d . . .
C13 C 0.3448(4) 0.3903(8) 0.4622(5) 0.0167(15) Uani 1 1 d . . .
C14 C 0.3107(4) 0.2766(8) 0.3876(5) 0.0197(17) Uani 1 1 d . . .
C15 C 0.6993(4) 0.3751(8) 0.3480(5) 0.0154(16) Uani 1 1 d . . .
C16 C 0.6610(4) 0.2679(8) 0.2678(6) 0.0192(16) Uani 1 1 d . . .
C17 C 0.2065(4) 0.3454(10) 0.5393(5) 0.0235(16) Uani 1 1 d . . .
H17A H 0.2331 0.2490 0.5826 0.028 Uiso 1 1 calc R . .
H17B H 0.1664 0.3937 0.5751 0.028 Uiso 1 1 calc R . .
C18 C 0.1498(4) 0.2999(9) 0.4195(5) 0.0273(18) Uani 1 1 d . . .
H18A H 0.1306 0.3965 0.3731 0.033 Uiso 1 1 calc R . .
H18B H 0.0943 0.2454 0.4194 0.033 Uiso 1 1 calc R . .
C19 C 0.8432(4) 0.3802(8) 0.2827(5) 0.0271(16) Uani 1 1 d . . .
H19A H 0.8094 0.4472 0.2168 0.033 Uiso 1 1 calc R . .
H19B H 0.9088 0.4019 0.3027 0.033 Uiso 1 1 calc R . .
C20 C 0.8254(4) 0.2106(9) 0.2484(6) 0.0299(18) Uani 1 1 d . . .
H20A H 0.8545 0.1437 0.3161 0.036 Uiso 1 1 calc R . .
H20B H 0.8545 0.1860 0.1928 0.036 Uiso 1 1 calc R . .
S11 S 0.44975(10) 0.4655(2) 0.47497(14) 0.0213(4) Uani 1 1 d . . .
S12 S 0.37532(11) 0.2157(2) 0.30934(15) 0.0209(4) Uani 1 1 d . . .
S13 S 0.63073(10) 0.4649(2) 0.41092(14) 0.0207(4) Uani 1 1 d . . .
S14 S 0.54693(11) 0.2265(2) 0.23881(15) 0.0215(4) Uani 1 1 d . . .
S15 S 0.29660(12) 0.4802(2) 0.54998(15) 0.0281(4) Uani 1 1 d . . .
S16 S 0.20891(11) 0.1740(2) 0.35533(15) 0.0242(5) Uani 1 1 d . . .
S17 S 0.81145(10) 0.4349(2) 0.40006(15) 0.0242(4) Uani 1 1 d . . .
S18 S 0.70722(12) 0.1602(2) 0.18710(16) 0.0273(5) Uani 1 1 d . . .
Cu1 Cu 0.01018(6) -0.16076(13) 0.40772(8) 0.0370(3) Uani 1 1 d . . .
C21 C 0.0131(4) -0.3615(9) 0.4670(6) 0.0296(17) Uani 1 1 d . . .
N21 N -0.0134(3) 0.0242(7) 0.4882(5) 0.0302(14) Uani 1 1 d . . .
N22 N 0.0075(4) 0.1029(8) 0.1106(5) 0.0295(16) Uani 1 1 d . . .
C22 C 0.0127(4) 0.0190(9) 0.1988(7) 0.0330(19) Uani 1 1 d . . .
N23 N 0.0154(4) -0.0662(8) 0.2726(5) 0.0410(17) Uani 1 1 d . . .
C23 C 0.0017(5) 0.2522(10) 0.1211(7) 0.0381(19) Uani 1 1 d . . .
N24 N -0.0068(5) 0.3826(10) 0.1166(7) 0.070(3) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C2 1.353(8) . ?
C1 S2 1.739(7) . ?
C1 S1 1.746(7) . ?
C2 S4 1.740(7) . ?
C2 S3 1.742(7) . ?
C3 C4 1.347(9) . ?
C3 S1 1.744(7) . ?
C3 S5 1.747(7) . ?
C4 S2 1.743(7) . ?
C4 S6 1.749(7) . ?
C5 C6 1.352(9) . ?
C5 S7 1.737(7) . ?
C5 S3 1.751(6) . ?
C6 S8 1.748(7) . ?
C6 S4 1.753(7) . ?
C7 C8 1.501(10) . ?
C7 S5 1.815(7) . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C8 S6 1.797(7) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C9 C10 1.518(9) . ?
C9 S7 1.823(7) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.806(8) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11 C12 1.371(8) . ?
C11 S12 1.730(7) . ?
C11 S11 1.743(7) . ?
C12 S14 1.734(7) . ?
C12 S13 1.747(7) . ?
C13 C14 1.334(8) . ?
C13 S11 1.744(6) . ?
C13 S15 1.751(6) . ?
C14 S12 1.753(6) . ?
C14 S16 1.759(7) . ?
C15 C16 1.347(8) . ?
C15 S17 1.743(6) . ?
C15 S13 1.752(6) . ?
C16 S18 1.734(7) . ?
C16 S14 1.755(6) . ?
C17 C18 1.518(9) . ?
C17 S15 1.810(7) . ?
C17 H17A 1.0000 . ?
C17 H17B 1.0000 . ?
C18 S16 1.812(7) . ?
C18 H18A 1.0000 . ?
C18 H18B 1.0000 . ?
C19 C20 1.518(10) . ?
C19 S17 1.808(6) . ?
C19 H19A 1.0000 . ?
C19 H19B 1.0000 . ?
C20 S18 1.811(7) . ?
C20 H20A 1.0000 . ?
C20 H20B 1.0000 . ?
Cu1 C21 1.875(8) . ?
Cu1 N23 1.935(7) . ?
Cu1 N21 1.999(6) . ?
C21 N21 1.134(8) 2_546 ?
N21 C21 1.134(8) 2_556 ?
N22 C23 1.295(10) . ?
N22 C22 1.313(10) . ?
C22 N23 1.181(9) . ?
C23 N24 1.126(10) . ?

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
C2 C1 S2 124.4(5) . . ?
C2 C1 S1 120.9(5) . . ?
S2 C1 S1 114.7(3) . . ?
C1 C2 S4 124.6(6) . . ?
C1 C2 S3 120.5(6) . . ?
S4 C2 S3 114.8(3) . . ?
C4 C3 S1 116.9(5) . . ?
C4 C3 S5 129.1(5) . . ?
S1 C3 S5 113.9(4) . . ?
C3 C4 S2 117.2(5) . . ?
C3 C4 S6 128.0(5) . . ?
S2 C4 S6 114.8(4) . . ?
C6 C5 S7 130.0(5) . . ?
C6 C5 S3 115.9(5) . . ?
S7 C5 S3 114.2(4) . . ?
C5 C6 S8 127.0(5) . . ?
C5 C6 S4 117.7(5) . . ?
S8 C6 S4 115.3(4) . . ?
C8 C7 S5 115.1(5) . . ?
C8 C7 H7A 108.5 . . ?
S5 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
S5 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 S6 113.2(5) . . ?
C7 C8 H8A 108.9 . . ?
S6 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
S6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 S7 114.1(5) . . ?
C10 C9 H9A 108.7 . . ?
S7 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
S7 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 S8 114.0(5) . . ?
C9 C10 H10A 108.8 . . ?
S8 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
S8 C10 H10B 108.8 . . ?
H10A C10 H10B 107.6 . . ?
C3 S1 C1 95.3(3) . . ?
C1 S2 C4 95.3(3) . . ?
C2 S3 C5 96.1(3) . . ?
C2 S4 C6 95.2(3) . . ?
C3 S5 C7 100.2(4) . . ?
C4 S6 C8 102.3(3) . . ?
C5 S7 C9 103.0(3) . . ?
C6 S8 C10 99.6(3) . . ?
C12 C11 S12 121.1(6) . . ?
C12 C11 S11 123.2(6) . . ?
S12 C11 S11 115.7(3) . . ?
C11 C12 S14 121.7(5) . . ?
C11 C12 S13 122.8(6) . . ?
S14 C12 S13 115.6(3) . . ?
C14 C13 S11 117.8(5) . . ?
C14 C13 S15 128.3(5) . . ?
S11 C13 S15 113.9(4) . . ?
C13 C14 S12 117.0(5) . . ?
C13 C14 S16 129.5(5) . . ?
S12 C14 S16 113.6(4) . . ?
C16 C15 S17 127.7(5) . . ?
C16 C15 S13 117.5(4) . . ?
S17 C15 S13 114.8(4) . . ?
C15 C16 S18 129.9(5) . . ?
C15 C16 S14 116.6(5) . . ?
S18 C16 S14 113.4(4) . . ?
C18 C17 S15 114.0(5) . . ?
C18 C17 H17A 108.8 . . ?
S15 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
S15 C17 H17B 108.8 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 S16 113.0(5) . . ?
C17 C18 H18A 109.0 . . ?
S16 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
S16 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 S17 114.2(5) . . ?
C20 C19 H19A 108.7 . . ?
S17 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
S17 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 S18 114.2(5) . . ?
C19 C20 H20A 108.7 . . ?
S18 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
S18 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C11 S11 C13 94.6(3) . . ?
C11 S12 C14 94.9(3) . . ?
C12 S13 C15 94.3(3) . . ?
C12 S14 C16 95.0(3) . . ?
C13 S15 C17 101.0(3) . . ?
C14 S16 C18 100.5(3) . . ?
C15 S17 C19 99.4(3) . . ?
C16 S18 C20 102.5(3) . . ?
C21 Cu1 N23 137.9(3) . . ?
C21 Cu1 N21 120.3(3) . . ?
N23 Cu1 N21 101.6(3) . . ?
N21 C21 Cu1 173.0(6) 2_546 . ?
C21 N21 Cu1 168.0(6) 2_556 . ?
C23 N22 C22 116.0(7) . . ?
N23 C22 N22 174.8(7) . . ?
C22 N23 Cu1 165.9(6) . . ?
N24 C23 N22 171.7(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
S2 C1 C2 S4 -3.4(10) . . . . ?
S1 C1 C2 S4 177.3(4) . . . . ?
S2 C1 C2 S3 174.5(4) . . . . ?
S1 C1 C2 S3 -4.8(9) . . . . ?
S1 C3 C4 S2 2.7(8) . . . . ?
S5 C3 C4 S2 -178.5(4) . . . . ?
S1 C3 C4 S6 -175.3(4) . . . . ?
S5 C3 C4 S6 3.6(11) . . . . ?
S7 C5 C6 S8 0.3(11) . . . . ?
S3 C5 C6 S8 -178.7(4) . . . . ?
S7 C5 C6 S4 -178.8(5) . . . . ?
S3 C5 C6 S4 2.2(8) . . . . ?
S5 C7 C8 S6 70.0(7) . . . . ?
S7 C9 C10 S8 -67.6(7) . . . . ?
C4 C3 S1 C1 2.5(6) . . . . ?
S5 C3 S1 C1 -176.5(4) . . . . ?
C2 C1 S1 C3 172.5(6) . . . . ?
S2 C1 S1 C3 -6.9(5) . . . . ?
C2 C1 S2 C4 -171.4(7) . . . . ?
S1 C1 S2 C4 8.0(5) . . . . ?
C3 C4 S2 C1 -6.4(6) . . . . ?
S6 C4 S2 C1 171.8(4) . . . . ?
C1 C2 S3 C5 177.7(6) . . . . ?
S4 C2 S3 C5 -4.3(5) . . . . ?
C6 C5 S3 C2 1.2(6) . . . . ?
S7 C5 S3 C2 -177.9(4) . . . . ?
C1 C2 S4 C6 -176.9(7) . . . . ?
S3 C2 S4 C6 5.1(5) . . . . ?
C5 C6 S4 C2 -4.5(6) . . . . ?
S8 C6 S4 C2 176.3(4) . . . . ?
C4 C3 S5 C7 11.7(7) . . . . ?
S1 C3 S5 C7 -169.5(4) . . . . ?
C8 C7 S5 C3 -48.3(6) . . . . ?
C3 C4 S6 C8 9.9(8) . . . . ?
S2 C4 S6 C8 -168.1(4) . . . . ?
C7 C8 S6 C4 -45.4(6) . . . . ?
C6 C5 S7 C9 -2.6(8) . . . . ?
S3 C5 S7 C9 176.4(4) . . . . ?
C10 C9 S7 C5 35.8(6) . . . . ?
C5 C6 S8 C10 -23.4(7) . . . . ?
S4 C6 S8 C10 155.8(4) . . . . ?
C9 C10 S8 C6 56.6(6) . . . . ?
S12 C11 C12 S14 2.9(9) . . . . ?
S11 C11 C12 S14 -177.4(4) . . . . ?
S12 C11 C12 S13 -177.0(4) . . . . ?
S11 C11 C12 S13 2.7(10) . . . . ?
S11 C13 C14 S12 -0.5(7) . . . . ?
S15 C13 C14 S12 178.2(4) . . . . ?
S11 C13 C14 S16 178.9(4) . . . . ?
S15 C13 C14 S16 -2.4(10) . . . . ?
S17 C15 C16 S18 -2.6(10) . . . . ?
S13 C15 C16 S18 178.7(4) . . . . ?
S17 C15 C16 S14 176.8(4) . . . . ?
S13 C15 C16 S14 -1.9(7) . . . . ?
S15 C17 C18 S16 71.1(7) . . . . ?
S17 C19 C20 S18 68.3(6) . . . . ?
C12 C11 S11 C13 -179.0(7) . . . . ?
S12 C11 S11 C13 0.7(5) . . . . ?
C14 C13 S11 C11 -0.2(6) . . . . ?
S15 C13 S11 C11 -179.0(4) . . . . ?
C12 C11 S12 C14 178.8(6) . . . . ?
S11 C11 S12 C14 -0.9(5) . . . . ?
C13 C14 S12 C11 0.8(6) . . . . ?
S16 C14 S12 C11 -178.6(4) . . . . ?
C11 C12 S13 C15 170.0(7) . . . . ?
S14 C12 S13 C15 -9.9(5) . . . . ?
C16 C15 S13 C12 7.0(6) . . . . ?
S17 C15 S13 C12 -171.9(4) . . . . ?
C11 C12 S14 C16 -170.8(6) . . . . ?
S13 C12 S14 C16 9.2(5) . . . . ?
C15 C16 S14 C12 -4.4(6) . . . . ?
S18 C16 S14 C12 175.2(4) . . . . ?
C14 C13 S15 C17 14.5(7) . . . . ?
S11 C13 S15 C17 -166.8(4) . . . . ?
C18 C17 S15 C13 -48.3(6) . . . . ?
C13 C14 S16 C18 15.6(7) . . . . ?
S12 C14 S16 C18 -165.0(4) . . . . ?
C17 C18 S16 C14 -48.6(6) . . . . ?
C16 C15 S17 C19 22.6(7) . . . . ?
S13 C15 S17 C19 -158.6(4) . . . . ?
C20 C19 S17 C15 -54.9(6) . . . . ?
C15 C16 S18 C20 6.4(7) . . . . ?
S14 C16 S18 C20 -173.1(4) . . . . ?
C19 C20 S18 C16 -38.6(6) . . . . ?
N23 Cu1 C21 N21 -176(5) . . . 2_546 ?
N21 Cu1 C21 N21 -2(5) . . . 2_546 ?
C21 Cu1 N21 C21 125(3) . . . 2_556 ?
N23 Cu1 N21 C21 -59(3) . . . 2_556 ?
C23 N22 C22 N23 161(8) . . . . ?
N22 C22 N23 Cu1 -146(7) . . . . ?
C21 Cu1 N23 C22 167(2) . . . . ?
N21 Cu1 N23 C22 -7(2) . . . . ?
C22 N22 C23 N24 -163(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.127

_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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_kappa-(ET)2Cu(CN)[N(CN)2]-200K
_database_code_depnum_ccdc_archive 'CCDC 1016172'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2Cu(CN)[N(CN)2]
_chemical_formula_moiety         '2(C10 H8 S8), (C3 Cu1 N4)'
_chemical_formula_sum            'C23 H16 Cu N4 S16'
_chemical_formula_weight         924.90

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1) '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   15.947(2)
_cell_length_b                   8.5931(11)
_cell_length_c                   12.7978(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.133(2)
_cell_angle_gamma                90.00
_cell_volume                     1635.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2565
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.01

_exptl_crystal_description       'elongate hexagonal plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             934
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_T_max  0.9191
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8797
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4510
_reflns_number_gt                3236
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0227P)²+1.6519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_number_reflns         4510
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4671(4) 0.6241(10) 0.1486(6) 0.0250(17) Uani 1 1 d . . .
C2 C 0.5411(4) 0.6268(10) 0.1200(6) 0.0238(17) Uani 1 1 d . . .
C3 C 0.3457(5) 0.7045(9) 0.2280(6) 0.0257(19) Uani 1 1 d . . .
C4 C 0.3075(5) 0.5935(10) 0.1502(6) 0.027(2) Uani 1 1 d . . .
C5 C 0.6981(5) 0.6933(9) 0.1156(6) 0.0244(19) Uani 1 1 d . . .
C6 C 0.6679(5) 0.5721(10) 0.0447(6) 0.0284(19) Uani 1 1 d . . .
C7 C 0.1950(5) 0.7059(11) 0.2803(7) 0.047(3) Uani 1 1 d . . .
H7A H 0.2090 0.6050 0.3219 0.057 Uiso 1 1 calc R . .
H7B H 0.1560 0.7675 0.3112 0.057 Uiso 1 1 calc R . .
C8 C 0.1429(5) 0.6723(10) 0.1604(7) 0.046(2) Uani 1 1 d . . .
H8A H 0.1346 0.7713 0.1168 0.055 Uiso 1 1 calc R . .
H8B H 0.0819 0.6334 0.1532 0.055 Uiso 1 1 calc R . .
C9 C 0.8611(5) 0.6862(9) 0.0788(6) 0.0276(19) Uani 1 1 d . . .
H9A H 0.9071 0.7571 0.0681 0.033 Uiso 1 1 calc R . .
H9B H 0.8938 0.5974 0.1268 0.033 Uiso 1 1 calc R . .
C10 C 0.8019(5) 0.6230(11) -0.0346(6) 0.033(2) Uani 1 1 d . . .
H10A H 0.8415 0.5803 -0.0731 0.040 Uiso 1 1 calc R . .
H10B H 0.7670 0.7113 -0.0810 0.040 Uiso 1 1 calc R . .
S1 S 0.45749(12) 0.7498(2) 0.25101(16) 0.0305(5) Uani 1 1 d . . .
S2 S 0.37491(11) 0.5050(2) 0.08612(16) 0.0263(5) Uani 1 1 d . . .
S3 S 0.62658(12) 0.7620(2) 0.18013(16) 0.0284(5) Uani 1 1 d . . .
S4 S 0.55999(12) 0.5019(2) 0.02415(16) 0.0258(5) Uani 1 1 d . . .
S5 S 0.29889(13) 0.8109(3) 0.30808(18) 0.0404(6) Uani 1 1 d . . .
S6 S 0.19582(13) 0.5308(3) 0.1006(2) 0.0552(8) Uani 1 1 d . . .
S7 S 0.80013(12) 0.7922(2) 0.15256(17) 0.0341(6) Uani 1 1 d . . .
S8 S 0.72457(13) 0.4743(3) -0.03016(18) 0.0376(5) Uani 1 1 d . . .
C11 C 0.4631(4) 0.3434(11) 0.3723(5) 0.0227(16) Uani 1 1 d . . .
C12 C 0.5381(4) 0.3431(11) 0.3449(5) 0.0234(16) Uani 1 1 d . . .
C13 C 0.3445(4) 0.3908(9) 0.4622(6) 0.0208(17) Uani 1 1 d . . .
C14 C 0.3110(4) 0.2766(9) 0.3881(6) 0.0228(18) Uani 1 1 d . . .
C15 C 0.6991(4) 0.3743(9) 0.3477(6) 0.0221(18) Uani 1 1 d . . .
C16 C 0.6610(4) 0.2681(9) 0.2688(6) 0.0238(18) Uani 1 1 d . . .
C17 C 0.2073(4) 0.3449(11) 0.5388(5) 0.0289(18) Uani 1 1 d . . .
H17A H 0.2339 0.2481 0.5812 0.035 Uiso 1 1 calc R . .
H17B H 0.1675 0.3924 0.5753 0.035 Uiso 1 1 calc R . .
C18 C 0.1503(4) 0.3008(10) 0.4197(6) 0.033(2) Uani 1 1 d . . .
H18A H 0.1315 0.3976 0.3738 0.039 Uiso 1 1 calc R . .
H18B H 0.0947 0.2470 0.4196 0.039 Uiso 1 1 calc R . .
C19 C 0.8432(5) 0.3795(9) 0.2838(6) 0.0336(19) Uani 1 1 d . . .
H19A H 0.8104 0.4474 0.2183 0.040 Uiso 1 1 calc R . .
H19B H 0.9089 0.4000 0.3047 0.040 Uiso 1 1 calc R . .
C20 C 0.8248(5) 0.2107(10) 0.2479(7) 0.040(2) Uani 1 1 d . . .
H20A H 0.8541 0.1428 0.3146 0.048 Uiso 1 1 calc R . .
H20B H 0.8535 0.1875 0.1919 0.048 Uiso 1 1 calc R . .
S11 S 0.44973(11) 0.4645(2) 0.47460(16) 0.0270(5) Uani 1 1 d . . .
S12 S 0.37536(12) 0.2155(2) 0.30932(17) 0.0263(5) Uani 1 1 d . . .
S13 S 0.63048(11) 0.4634(2) 0.41066(15) 0.0257(5) Uani 1 1 d . . .
S14 S 0.54700(12) 0.2258(2) 0.23928(16) 0.0271(5) Uani 1 1 d . . .
S15 S 0.29660(13) 0.4789(3) 0.54942(17) 0.0351(5) Uani 1 1 d . . .
S16 S 0.20915(12) 0.1745(2) 0.35557(17) 0.0314(5) Uani 1 1 d . . .
S17 S 0.81078(11) 0.4343(2) 0.39913(16) 0.0311(5) Uani 1 1 d . . .
S18 S 0.70712(13) 0.1601(3) 0.18756(18) 0.0346(5) Uani 1 1 d . . .
Cu1 Cu 0.01014(6) -0.15960(14) 0.40832(9) 0.0451(3) Uani 1 1 d . . .
C21 C 0.0126(5) -0.3592(10) 0.4671(7) 0.0369(19) Uani 1 1 d . . .
N21 N -0.0131(4) 0.0259(8) 0.4886(6) 0.0373(16) Uani 1 1 d . . .
N22 N 0.0074(4) 0.1027(9) 0.1101(6) 0.0373(18) Uani 1 1 d . . .
C22 C 0.0123(5) 0.0202(10) 0.1982(8) 0.042(2) Uani 1 1 d . . .
N23 N 0.0149(4) -0.0648(9) 0.2728(6) 0.0493(19) Uani 1 1 d . . .
C23 C 0.0016(5) 0.2519(11) 0.1217(8) 0.047(2) Uani 1 1 d . . .
N24 N -0.0074(6) 0.3812(13) 0.1157(9) 0.088(3) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C2 1.356(8) . ?
C1 S2 1.732(7) . ?
C1 S1 1.747(7) . ?
C2 S4 1.736(7) . ?
C2 S3 1.744(8) . ?
C3 C4 1.355(10) . ?
C3 S5 1.730(8) . ?
C3 S1 1.743(7) . ?
C4 S2 1.744(7) . ?
C4 S6 1.746(7) . ?
C5 C6 1.351(10) . ?
C5 S3 1.734(7) . ?
C5 S7 1.744(7) . ?
C6 S4 1.751(7) . ?
C6 S8 1.752(8) . ?
C7 C8 1.486(11) . ?
C7 S5 1.806(8) . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C8 S6 1.801(8) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C9 C10 1.518(9) . ?
C9 S7 1.824(7) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.791(8) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11 C12 1.362(8) . ?
C11 S12 1.733(8) . ?
C11 S11 1.745(8) . ?
C12 S14 1.732(8) . ?
C12 S13 1.747(7) . ?
C13 C14 1.335(9) . ?
C13 S15 1.736(7) . ?
C13 S11 1.747(7) . ?
C14 S12 1.759(7) . ?
C14 S16 1.759(7) . ?
C15 C16 1.334(9) . ?
C15 S17 1.740(7) . ?
C15 S13 1.751(6) . ?
C16 S18 1.742(7) . ?
C16 S14 1.756(7) . ?
C17 C18 1.514(9) . ?
C17 S15 1.799(8) . ?
C17 H17A 1.0000 . ?
C17 H17B 1.0000 . ?
C18 S16 1.813(7) . ?
C18 H18A 1.0000 . ?
C18 H18B 1.0000 . ?
C19 C20 1.518(11) . ?
C19 S17 1.794(7) . ?
C19 H19A 1.0000 . ?
C19 H19B 1.0000 . ?
C20 S18 1.806(7) . ?
C20 H20A 1.0000 . ?
C20 H20B 1.0000 . ?
Cu1 C21 1.867(9) . ?
Cu1 N23 1.942(7) . ?
Cu1 N21 2.002(7) . ?
C21 N21 1.138(8) 2_546 ?
N21 C21 1.138(8) 2_556 ?
N22 C23 1.298(11) . ?
N22 C22 1.310(11) . ?
C22 N23 1.191(10) . ?
C23 N24 1.119(11) . ?

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
C2 C1 S2 124.2(6) . . ?
C2 C1 S1 120.8(6) . . ?
S2 C1 S1 115.0(4) . . ?
C1 C2 S4 124.7(6) . . ?
C1 C2 S3 120.7(6) . . ?
S4 C2 S3 114.6(4) . . ?
C4 C3 S5 129.1(6) . . ?
C4 C3 S1 116.3(5) . . ?
S5 C3 S1 114.6(5) . . ?
C3 C4 S2 117.5(5) . . ?
C3 C4 S6 127.9(6) . . ?
S2 C4 S6 114.5(5) . . ?
C6 C5 S3 116.5(5) . . ?
C6 C5 S7 129.0(5) . . ?
S3 C5 S7 114.5(4) . . ?
C5 C6 S4 117.4(5) . . ?
C5 C6 S8 127.5(5) . . ?
S4 C6 S8 115.2(5) . . ?
C8 C7 S5 115.6(5) . . ?
C8 C7 H7A 108.4 . . ?
S5 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
S5 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 S6 113.4(6) . . ?
C7 C8 H8A 108.9 . . ?
S6 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
S6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 S7 114.2(5) . . ?
C10 C9 H9A 108.7 . . ?
S7 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
S7 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 S8 115.0(5) . . ?
C9 C10 H10A 108.5 . . ?
S8 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
S8 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C3 S1 C1 95.5(4) . . ?
C1 S2 C4 95.1(4) . . ?
C5 S3 C2 96.1(3) . . ?
C2 S4 C6 95.3(4) . . ?
C3 S5 C7 100.4(4) . . ?
C4 S6 C8 102.1(4) . . ?
C5 S7 C9 103.6(4) . . ?
C6 S8 C10 99.9(4) . . ?
C12 C11 S12 121.1(6) . . ?
C12 C11 S11 123.4(6) . . ?
S12 C11 S11 115.5(3) . . ?
C11 C12 S14 121.9(6) . . ?
C11 C12 S13 122.7(6) . . ?
S14 C12 S13 115.4(3) . . ?
C14 C13 S15 128.4(5) . . ?
C14 C13 S11 117.1(5) . . ?
S15 C13 S11 114.5(4) . . ?
C13 C14 S12 117.4(5) . . ?
C13 C14 S16 129.3(5) . . ?
S12 C14 S16 113.3(4) . . ?
C16 C15 S17 127.8(5) . . ?
C16 C15 S13 117.3(5) . . ?
S17 C15 S13 114.9(4) . . ?
C15 C16 S18 129.9(5) . . ?
C15 C16 S14 117.2(5) . . ?
S18 C16 S14 112.9(4) . . ?
C18 C17 S15 114.0(5) . . ?
C18 C17 H17A 108.7 . . ?
S15 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
S15 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 S16 112.6(5) . . ?
C17 C18 H18A 109.1 . . ?
S16 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
S16 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 S17 114.7(5) . . ?
C20 C19 H19A 108.6 . . ?
S17 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
S17 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 S18 114.7(6) . . ?
C19 C20 H20A 108.6 . . ?
S18 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
S18 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C11 S11 C13 95.1(3) . . ?
C11 S12 C14 94.9(3) . . ?
C12 S13 C15 94.5(3) . . ?
C12 S14 C16 94.7(3) . . ?
C13 S15 C17 101.1(4) . . ?
C14 S16 C18 100.3(4) . . ?
C15 S17 C19 99.8(3) . . ?
C16 S18 C20 102.3(4) . . ?
C21 Cu1 N23 138.0(3) . . ?
C21 Cu1 N21 120.3(3) . . ?
N23 Cu1 N21 101.4(3) . . ?
N21 C21 Cu1 173.5(7) 2_546 . ?
C21 N21 Cu1 167.9(6) 2_556 . ?
C23 N22 C22 114.9(7) . . ?
N23 C22 N22 174.9(8) . . ?
C22 N23 Cu1 166.4(7) . . ?
N24 C23 N22 170.2(12) . . ?

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
S2 C1 C2 S4 -5.1(11) . . . . ?
S1 C1 C2 S4 177.1(4) . . . . ?
S2 C1 C2 S3 174.8(4) . . . . ?
S1 C1 C2 S3 -3.0(10) . . . . ?
S5 C3 C4 S2 -178.6(5) . . . . ?
S1 C3 C4 S2 2.1(9) . . . . ?
S5 C3 C4 S6 4.0(12) . . . . ?
S1 C3 C4 S6 -175.2(5) . . . . ?
S3 C5 C6 S4 1.4(8) . . . . ?
S7 C5 C6 S4 -178.8(5) . . . . ?
S3 C5 C6 S8 -178.4(5) . . . . ?
S7 C5 C6 S8 1.4(11) . . . . ?
S5 C7 C8 S6 69.6(8) . . . . ?
S7 C9 C10 S8 -66.1(7) . . . . ?
C4 C3 S1 C1 2.5(7) . . . . ?
S5 C3 S1 C1 -176.8(4) . . . . ?
C2 C1 S1 C3 171.6(7) . . . . ?
S2 C1 S1 C3 -6.4(5) . . . . ?
C2 C1 S2 C4 -170.7(7) . . . . ?
S1 C1 S2 C4 7.2(5) . . . . ?
C3 C4 S2 C1 -5.7(7) . . . . ?
S6 C4 S2 C1 172.1(5) . . . . ?
C6 C5 S3 C2 1.3(7) . . . . ?
S7 C5 S3 C2 -178.6(4) . . . . ?
C1 C2 S3 C5 176.5(7) . . . . ?
S4 C2 S3 C5 -3.5(5) . . . . ?
C1 C2 S4 C6 -176.0(7) . . . . ?
S3 C2 S4 C6 4.0(5) . . . . ?
C5 C6 S4 C2 -3.3(7) . . . . ?
S8 C6 S4 C2 176.5(5) . . . . ?
C4 C3 S5 C7 11.2(8) . . . . ?
S1 C3 S5 C7 -169.6(4) . . . . ?
C8 C7 S5 C3 -48.1(7) . . . . ?
C3 C4 S6 C8 9.4(8) . . . . ?
S2 C4 S6 C8 -168.0(5) . . . . ?
C7 C8 S6 C4 -44.9(7) . . . . ?
C6 C5 S7 C9 -3.2(8) . . . . ?
S3 C5 S7 C9 176.6(4) . . . . ?
C10 C9 S7 C5 34.8(7) . . . . ?
C5 C6 S8 C10 -23.6(8) . . . . ?
S4 C6 S8 C10 156.6(5) . . . . ?
C9 C10 S8 C6 55.8(6) . . . . ?
S12 C11 C12 S14 4.7(10) . . . . ?
S11 C11 C12 S14 -177.7(4) . . . . ?
S12 C11 C12 S13 -176.9(4) . . . . ?
S11 C11 C12 S13 0.7(11) . . . . ?
S15 C13 C14 S12 178.4(4) . . . . ?
S11 C13 C14 S12 -1.2(7) . . . . ?
S15 C13 C14 S16 -1.4(10) . . . . ?
S11 C13 C14 S16 179.0(5) . . . . ?
S17 C15 C16 S18 -2.7(11) . . . . ?
S13 C15 C16 S18 178.7(5) . . . . ?
S17 C15 C16 S14 177.0(4) . . . . ?
S13 C15 C16 S14 -1.6(8) . . . . ?
S15 C17 C18 S16 71.7(8) . . . . ?
S17 C19 C20 S18 67.0(7) . . . . ?
C12 C11 S11 C13 -177.8(7) . . . . ?
S12 C11 S11 C13 -0.1(5) . . . . ?
C14 C13 S11 C11 0.8(6) . . . . ?
S15 C13 S11 C11 -178.9(4) . . . . ?
C12 C11 S12 C14 177.4(7) . . . . ?
S11 C11 S12 C14 -0.4(5) . . . . ?
C13 C14 S12 C11 1.0(6) . . . . ?
S16 C14 S12 C11 -179.2(4) . . . . ?
C11 C12 S13 C15 171.4(7) . . . . ?
S14 C12 S13 C15 -10.1(5) . . . . ?
C16 C15 S13 C12 7.0(6) . . . . ?
S17 C15 S13 C12 -171.8(4) . . . . ?
C11 C12 S14 C16 -172.0(7) . . . . ?
S13 C12 S14 C16 9.5(5) . . . . ?
C15 C16 S14 C12 -4.8(6) . . . . ?
S18 C16 S14 C12 175.0(4) . . . . ?
C14 C13 S15 C17 13.9(7) . . . . ?
S11 C13 S15 C17 -166.5(4) . . . . ?
C18 C17 S15 C13 -48.7(7) . . . . ?
C13 C14 S16 C18 15.0(7) . . . . ?
S12 C14 S16 C18 -164.8(4) . . . . ?
C17 C18 S16 C14 -48.7(7) . . . . ?
C16 C15 S17 C19 22.4(7) . . . . ?
S13 C15 S17 C19 -159.0(4) . . . . ?
C20 C19 S17 C15 -53.8(6) . . . . ?
C15 C16 S18 C20 6.4(8) . . . . ?
S14 C16 S18 C20 -173.3(4) . . . . ?
C19 C20 S18 C16 -37.8(7) . . . . ?
N23 Cu1 C21 N21 -178(100) . . . 2_546 ?
N21 Cu1 C21 N21 -5(6) . . . 2_546 ?
C21 Cu1 N21 C21 126(3) . . . 2_556 ?
N23 Cu1 N21 C21 -58(3) . . . 2_556 ?
C23 N22 C22 N23 163(9) . . . . ?
N22 C22 N23 Cu1 -148(7) . . . . ?
C21 Cu1 N23 C22 167(3) . . . . ?
N21 Cu1 N23 C22 -7(3) . . . . ?
C22 N22 C23 N24 -163(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.121

_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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_kappa-(ET)2Cu(CN)[N(CN)2]-250K
_database_code_depnum_ccdc_archive 'CCDC 1016173'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2Cu(CN)[N(CN)2]
_chemical_formula_moiety         '2(C10 H8 S8), (C3 Cu1 N4)'
_chemical_formula_sum            'C23 H16 Cu N4 S16'
_chemical_formula_weight         924.90

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1) '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   15.964(2)
_cell_length_b                   8.6080(11)
_cell_length_c                   12.8406(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.006(2)
_cell_angle_gamma                90.00
_cell_volume                     1647.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    2229
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.94

_exptl_crystal_description       'elongate hexagonal plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             934
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph 
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8823
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4536
_reflns_number_gt                3039
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0381P)²+0.0724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_number_reflns         4536
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4674(5) 0.6250(10) 0.1488(6) 0.0289(19) Uani 1 1 d . . .
C2 C 0.5413(5) 0.6284(10) 0.1204(6) 0.0296(19) Uani 1 1 d . . .
C3 C 0.3456(5) 0.7042(10) 0.2276(7) 0.029(2) Uani 1 1 d . . .
C4 C 0.3078(5) 0.5931(10) 0.1505(7) 0.032(2) Uani 1 1 d . . .
C5 C 0.6984(5) 0.6940(10) 0.1157(7) 0.030(2) Uani 1 1 d . . .
C6 C 0.6682(5) 0.5727(11) 0.0449(7) 0.034(2) Uani 1 1 d . . .
C7 C 0.1950(5) 0.7086(12) 0.2793(8) 0.059(3) Uani 1 1 d . . .
H7A H 0.2083 0.6092 0.3225 0.071 Uiso 1 1 calc R . .
H7B H 0.1560 0.7723 0.3087 0.071 Uiso 1 1 calc R . .
C8 C 0.1430(5) 0.6708(11) 0.1617(8) 0.056(3) Uani 1 1 d . . .
H8A H 0.1325 0.7686 0.1168 0.068 Uiso 1 1 calc R . .
H8B H 0.0831 0.6293 0.1564 0.068 Uiso 1 1 calc R . .
C9 C 0.8607(5) 0.6860(10) 0.0791(7) 0.035(2) Uani 1 1 d . . .
H9A H 0.9071 0.7564 0.0691 0.042 Uiso 1 1 calc R . .
H9B H 0.8927 0.5967 0.1265 0.042 Uiso 1 1 calc R . .
C10 C 0.8014(5) 0.6241(12) -0.0351(7) 0.042(2) Uani 1 1 d . . .
H10A H 0.8408 0.5816 -0.0737 0.050 Uiso 1 1 calc R . .
H10B H 0.7667 0.7127 -0.0808 0.050 Uiso 1 1 calc R . .
S1 S 0.45749(14) 0.7500(3) 0.25074(17) 0.0371(6) Uani 1 1 d . . .
S2 S 0.37535(13) 0.5060(3) 0.08669(17) 0.0318(5) Uani 1 1 d . . .
S3 S 0.62671(13) 0.7612(3) 0.18036(17) 0.0351(6) Uani 1 1 d . . .
S4 S 0.55999(13) 0.5027(2) 0.02461(17) 0.0318(5) Uani 1 1 d . . .
S5 S 0.29891(15) 0.8108(3) 0.30778(19) 0.0497(7) Uani 1 1 d . . .
S6 S 0.19653(15) 0.5309(3) 0.1014(3) 0.0659(9) Uani 1 1 d . . .
S7 S 0.79988(13) 0.7914(3) 0.15204(19) 0.0420(7) Uani 1 1 d . . .
S8 S 0.72386(15) 0.4754(3) -0.0303(2) 0.0472(6) Uani 1 1 d . . .
C11 C 0.4622(4) 0.3429(11) 0.3731(5) 0.0257(17) Uani 1 1 d . . .
C12 C 0.5384(4) 0.3429(12) 0.3447(6) 0.0286(18) Uani 1 1 d . . .
C13 C 0.3447(5) 0.3901(10) 0.4621(6) 0.027(2) Uani 1 1 d . . .
C14 C 0.3117(5) 0.2765(10) 0.3879(6) 0.029(2) Uani 1 1 d . . .
C15 C 0.6993(4) 0.3730(9) 0.3474(6) 0.027(2) Uani 1 1 d . . .
C16 C 0.6608(5) 0.2666(9) 0.2688(6) 0.028(2) Uani 1 1 d . . .
C17 C 0.2061(5) 0.3457(13) 0.5376(6) 0.037(2) Uani 1 1 d . . .
H17A H 0.2318 0.2493 0.5806 0.044 Uiso 1 1 calc R . .
H17B H 0.1660 0.3948 0.5728 0.044 Uiso 1 1 calc R . .
C18 C 0.1502(5) 0.3008(11) 0.4189(6) 0.040(2) Uani 1 1 d . . .
H18A H 0.1316 0.3972 0.3730 0.048 Uiso 1 1 calc R . .
H18B H 0.0946 0.2470 0.4186 0.048 Uiso 1 1 calc R . .
C19 C 0.8426(5) 0.3779(10) 0.2835(7) 0.043(2) Uani 1 1 d . . .
H19A H 0.8102 0.4456 0.2182 0.052 Uiso 1 1 calc R . .
H19B H 0.9083 0.3979 0.3044 0.052 Uiso 1 1 calc R . .
C20 C 0.8240(5) 0.2092(11) 0.2479(8) 0.047(2) Uani 1 1 d . . .
H20A H 0.8530 0.1415 0.3144 0.057 Uiso 1 1 calc R . .
H20B H 0.8528 0.1856 0.1922 0.057 Uiso 1 1 calc R . .
S11 S 0.44952(12) 0.4637(3) 0.47433(17) 0.0332(5) Uani 1 1 d . . .
S12 S 0.37538(13) 0.2154(3) 0.30960(18) 0.0327(5) Uani 1 1 d . . .
S13 S 0.63022(12) 0.4620(3) 0.41048(17) 0.0321(5) Uani 1 1 d . . .
S14 S 0.54677(13) 0.2249(3) 0.23963(17) 0.0330(5) Uani 1 1 d . . .
S15 S 0.29665(14) 0.4778(3) 0.54912(19) 0.0438(6) Uani 1 1 d . . .
S16 S 0.20941(13) 0.1744(3) 0.35554(19) 0.0389(6) Uani 1 1 d . . .
S17 S 0.81006(12) 0.4335(3) 0.39809(17) 0.0380(6) Uani 1 1 d . . .
S18 S 0.70680(14) 0.1597(3) 0.18789(19) 0.0424(6) Uani 1 1 d . . .
Cu1 Cu 0.00997(7) -0.15825(15) 0.40908(10) 0.0541(4) Uani 1 1 d . . .
C21 C 0.0117(5) -0.3570(11) 0.4671(8) 0.044(2) Uani 1 1 d . . .
N21 N -0.0125(4) 0.0269(9) 0.4900(6) 0.0444(18) Uani 1 1 d . . .
N22 N 0.0066(5) 0.1023(10) 0.1111(6) 0.046(2) Uani 1 1 d . . .
C22 C 0.0119(5) 0.0220(11) 0.1987(9) 0.050(3) Uani 1 1 d . . .
N23 N 0.0149(5) -0.0632(10) 0.2732(6) 0.060(2) Uani 1 1 d . . .
C23 C 0.0015(6) 0.2511(13) 0.1209(9) 0.055(3) Uani 1 1 d . . .
N24 N -0.0073(7) 0.3788(14) 0.1133(10) 0.106(4) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C2 1.355(9) . ?
C1 S2 1.733(8) . ?
C1 S1 1.744(8) . ?
C2 S3 1.734(8) . ?
C2 S4 1.742(8) . ?
C3 C4 1.353(10) . ?
C3 S5 1.734(8) . ?
C3 S1 1.748(8) . ?
C4 S2 1.741(8) . ?
C4 S6 1.742(8) . ?
C5 C6 1.354(10) . ?
C5 S7 1.732(8) . ?
C5 S3 1.737(7) . ?
C6 S8 1.743(8) . ?
C6 S4 1.759(8) . ?
C7 C8 1.475(11) . ?
C7 S5 1.796(9) . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C8 S6 1.804(8) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C9 C10 1.528(10) . ?
C9 S7 1.815(7) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.797(9) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11 C12 1.389(9) . ?
C11 S12 1.726(8) . ?
C11 S11 1.732(8) . ?
C12 S14 1.732(8) . ?
C12 S13 1.739(8) . ?
C13 C14 1.335(9) . ?
C13 S15 1.739(7) . ?
C13 S11 1.742(7) . ?
C14 S12 1.748(7) . ?
C14 S16 1.767(8) . ?
C15 C16 1.338(10) . ?
C15 S17 1.731(7) . ?
C15 S13 1.761(7) . ?
C16 S18 1.735(8) . ?
C16 S14 1.759(7) . ?
C17 C18 1.514(10) . ?
C17 S15 1.802(9) . ?
C17 H17A 1.0000 . ?
C17 H17B 1.0000 . ?
C18 S16 1.814(8) . ?
C18 H18A 1.0000 . ?
C18 H18B 1.0000 . ?
C19 C20 1.519(12) . ?
C19 S17 1.791(8) . ?
C19 H19A 1.0000 . ?
C19 H19B 1.0000 . ?
C20 S18 1.801(8) . ?
C20 H20A 1.0000 . ?
C20 H20B 1.0000 . ?
Cu1 C21 1.863(10) . ?
Cu1 N23 1.953(8) . ?
Cu1 N21 2.004(8) . ?
C21 N21 1.139(9) 2_546 ?
N21 C21 1.139(9) 2_556 ?
N22 C23 1.293(12) . ?
N22 C22 1.297(12) . ?
C22 N23 1.193(11) . ?
C23 N24 1.108(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S2 124.4(6) . . ?
C2 C1 S1 120.7(6) . . ?
S2 C1 S1 114.8(4) . . ?
C1 C2 S3 121.1(6) . . ?
C1 C2 S4 124.3(7) . . ?
S3 C2 S4 114.6(4) . . ?
C4 C3 S5 129.4(6) . . ?
C4 C3 S1 116.4(6) . . ?
S5 C3 S1 114.2(5) . . ?
C3 C4 S2 117.4(6) . . ?
C3 C4 S6 127.7(6) . . ?
S2 C4 S6 114.8(5) . . ?
C6 C5 S7 128.9(6) . . ?
C6 C5 S3 116.1(6) . . ?
S7 C5 S3 115.0(5) . . ?
C5 C6 S8 127.8(6) . . ?
C5 C6 S4 117.3(6) . . ?
S8 C6 S4 114.9(5) . . ?
C8 C7 S5 117.1(6) . . ?
C8 C7 H7A 108.0 . . ?
S5 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
S5 C7 H7B 108.0 . . ?
H7A C7 H7B 107.3 . . ?
C7 C8 S6 114.1(6) . . ?
C7 C8 H8A 108.7 . . ?
S6 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
S6 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 S7 114.0(6) . . ?
C10 C9 H9A 108.7 . . ?
S7 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
S7 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 S8 114.4(6) . . ?
C9 C10 H10A 108.7 . . ?
S8 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
S8 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C1 S1 C3 95.5(4) . . ?
C1 S2 C4 95.4(4) . . ?
C2 S3 C5 96.7(4) . . ?
C2 S4 C6 95.2(4) . . ?
C3 S5 C7 100.5(4) . . ?
C4 S6 C8 102.6(4) . . ?
C5 S7 C9 103.9(4) . . ?
C6 S8 C10 99.8(4) . . ?
C12 C11 S12 120.5(7) . . ?
C12 C11 S11 123.1(6) . . ?
S12 C11 S11 116.5(4) . . ?
C11 C12 S14 121.5(6) . . ?
C11 C12 S13 122.5(7) . . ?
S14 C12 S13 115.9(4) . . ?
C14 C13 S15 128.6(6) . . ?
C14 C13 S11 116.9(6) . . ?
S15 C13 S11 114.5(5) . . ?
C13 C14 S12 117.9(6) . . ?
C13 C14 S16 128.9(6) . . ?
S12 C14 S16 113.2(5) . . ?
C16 C15 S17 128.4(6) . . ?
C16 C15 S13 116.8(5) . . ?
S17 C15 S13 114.8(5) . . ?
C15 C16 S18 129.5(6) . . ?
C15 C16 S14 117.5(5) . . ?
S18 C16 S14 113.1(4) . . ?
C18 C17 S15 114.2(5) . . ?
C18 C17 H17A 108.7 . . ?
S15 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
S15 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 S16 113.0(5) . . ?
C17 C18 H18A 109.0 . . ?
S16 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
S16 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 S17 114.8(6) . . ?
C20 C19 H19A 108.6 . . ?
S17 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
S17 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 S18 114.6(6) . . ?
C19 C20 H20A 108.6 . . ?
S18 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
S18 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C11 S11 C13 94.6(4) . . ?
C11 S12 C14 94.1(4) . . ?
C12 S13 C15 94.5(4) . . ?
C12 S14 C16 94.4(3) . . ?
C13 S15 C17 101.5(4) . . ?
C14 S16 C18 100.5(4) . . ?
C15 S17 C19 99.7(4) . . ?
C16 S18 C20 102.5(4) . . ?
C21 Cu1 N23 137.9(4) . . ?
C21 Cu1 N21 120.2(3) . . ?
N23 Cu1 N21 101.6(3) . . ?
N21 C21 Cu1 174.5(8) 2_546 . ?
C21 N21 Cu1 167.4(7) 2_556 . ?
C23 N22 C22 115.5(8) . . ?
N23 C22 N22 174.2(9) . . ?
C22 N23 Cu1 166.2(7) . . ?
N24 C23 N22 170.1(14) . . ?

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
S2 C1 C2 S3 175.4(5) . . . . ?
S1 C1 C2 S3 -2.3(11) . . . . ?
S2 C1 C2 S4 -5.5(12) . . . . ?
S1 C1 C2 S4 176.9(5) . . . . ?
S5 C3 C4 S2 -178.8(5) . . . . ?
S1 C3 C4 S2 1.7(9) . . . . ?
S5 C3 C4 S6 4.4(12) . . . . ?
S1 C3 C4 S6 -175.1(5) . . . . ?
S7 C5 C6 S8 1.0(12) . . . . ?
S3 C5 C6 S8 -178.4(5) . . . . ?
S7 C5 C6 S4 -178.9(5) . . . . ?
S3 C5 C6 S4 1.7(9) . . . . ?
S5 C7 C8 S6 67.1(9) . . . . ?
S7 C9 C10 S8 -66.4(8) . . . . ?
C2 C1 S1 C3 171.4(7) . . . . ?
S2 C1 S1 C3 -6.4(6) . . . . ?
C4 C3 S1 C1 2.9(7) . . . . ?
S5 C3 S1 C1 -176.7(5) . . . . ?
C2 C1 S2 C4 -170.7(8) . . . . ?
S1 C1 S2 C4 7.1(6) . . . . ?
C3 C4 S2 C1 -5.3(7) . . . . ?
S6 C4 S2 C1 171.9(5) . . . . ?
C1 C2 S3 C5 176.4(7) . . . . ?
S4 C2 S3 C5 -2.8(5) . . . . ?
C6 C5 S3 C2 0.7(7) . . . . ?
S7 C5 S3 C2 -178.8(5) . . . . ?
C1 C2 S4 C6 -175.7(8) . . . . ?
S3 C2 S4 C6 3.5(6) . . . . ?
C5 C6 S4 C2 -3.1(7) . . . . ?
S8 C6 S4 C2 177.0(5) . . . . ?
C4 C3 S5 C7 10.2(9) . . . . ?
S1 C3 S5 C7 -170.3(5) . . . . ?
C8 C7 S5 C3 -46.4(8) . . . . ?
C3 C4 S6 C8 8.7(9) . . . . ?
S2 C4 S6 C8 -168.2(5) . . . . ?
C7 C8 S6 C4 -42.8(8) . . . . ?
C6 C5 S7 C9 -3.2(9) . . . . ?
S3 C5 S7 C9 176.2(5) . . . . ?
C10 C9 S7 C5 35.3(7) . . . . ?
C5 C6 S8 C10 -23.4(9) . . . . ?
S4 C6 S8 C10 156.5(5) . . . . ?
C9 C10 S8 C6 55.7(7) . . . . ?
S12 C11 C12 S14 4.0(11) . . . . ?
S11 C11 C12 S14 -177.8(5) . . . . ?
S12 C11 C12 S13 -176.8(5) . . . . ?
S11 C11 C12 S13 1.4(11) . . . . ?
S15 C13 C14 S12 178.5(5) . . . . ?
S11 C13 C14 S12 -1.0(8) . . . . ?
S15 C13 C14 S16 -1.5(11) . . . . ?
S11 C13 C14 S16 179.0(5) . . . . ?
S17 C15 C16 S18 -2.9(12) . . . . ?
S13 C15 C16 S18 178.5(5) . . . . ?
S17 C15 C16 S14 177.4(5) . . . . ?
S13 C15 C16 S14 -1.3(8) . . . . ?
S15 C17 C18 S16 70.8(8) . . . . ?
S17 C19 C20 S18 67.0(8) . . . . ?
C12 C11 S11 C13 -178.1(8) . . . . ?
S12 C11 S11 C13 0.2(5) . . . . ?
C14 C13 S11 C11 0.5(7) . . . . ?
S15 C13 S11 C11 -179.1(5) . . . . ?
C12 C11 S12 C14 177.8(7) . . . . ?
S11 C11 S12 C14 -0.6(5) . . . . ?
C13 C14 S12 C11 0.9(7) . . . . ?
S16 C14 S12 C11 -179.1(5) . . . . ?
C11 C12 S13 C15 171.0(8) . . . . ?
S14 C12 S13 C15 -9.8(5) . . . . ?
C16 C15 S13 C12 6.5(7) . . . . ?
S17 C15 S13 C12 -172.3(5) . . . . ?
C11 C12 S14 C16 -171.6(7) . . . . ?
S13 C12 S14 C16 9.2(6) . . . . ?
C15 C16 S14 C12 -4.7(7) . . . . ?
S18 C16 S14 C12 175.5(5) . . . . ?
C14 C13 S15 C17 13.3(8) . . . . ?
S11 C13 S15 C17 -167.2(5) . . . . ?
C18 C17 S15 C13 -47.6(8) . . . . ?
C13 C14 S16 C18 15.4(8) . . . . ?
S12 C14 S16 C18 -164.5(4) . . . . ?
C17 C18 S16 C14 -48.7(7) . . . . ?
C16 C15 S17 C19 22.0(8) . . . . ?
S13 C15 S17 C19 -159.3(4) . . . . ?
C20 C19 S17 C15 -53.3(7) . . . . ?
C15 C16 S18 C20 7.0(9) . . . . ?
S14 C16 S18 C20 -173.2(5) . . . . ?
C19 C20 S18 C16 -38.2(8) . . . . ?
N23 Cu1 C21 N21 179(100) . . . 2_546 ?
N21 Cu1 C21 N21 -8(8) . . . 2_546 ?
C21 Cu1 N21 C21 132(3) . . . 2_556 ?
N23 Cu1 N21 C21 -53(3) . . . 2_556 ?
C23 N22 C22 N23 165(9) . . . . ?
N22 C22 N23 Cu1 -149(7) . . . . ?
C21 Cu1 N23 C22 166(3) . . . . ?
N21 Cu1 N23 C22 -9(3) . . . . ?
C22 N22 C23 N24 -161(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.110

_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'

####################################################################### 
# 
# 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_kappa-(ET)2Cu(CN)[N(CN)2]-298K
_database_code_depnum_ccdc_archive 'CCDC 1016174'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2Cu(CN)[N(CN)2]
_chemical_formula_moiety         '2(C10 H8 S8), (C3 Cu1 N4)'
_chemical_formula_sum            'C23 H16 Cu N4 S16'
_chemical_formula_weight         924.90

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1) '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   15.975(3)
_cell_length_b                   8.6198(15)
_cell_length_c                   12.885(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.882(2)
_cell_angle_gamma                90.00
_cell_volume                     1657.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1989
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.50

_exptl_crystal_description       'elongate hexagonal plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             934
_exptl_absorpt_coefficient_mu    1.694
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_T_max  0.9201
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8547
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         26.50
_reflns_number_total             4332
_reflns_number_gt                2765
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0366P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_number_reflns         4332
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4670(5) 0.6244(11) 0.1490(6) 0.036(2) Uani 1 1 d . . .
C2 C 0.5419(5) 0.6280(11) 0.1219(6) 0.033(2) Uani 1 1 d . . .
C3 C 0.3462(5) 0.7044(10) 0.2275(7) 0.035(2) Uani 1 1 d . . .
C4 C 0.3074(5) 0.5942(11) 0.1504(7) 0.039(2) Uani 1 1 d . . .
C5 C 0.6974(5) 0.6944(10) 0.1146(7) 0.033(2) Uani 1 1 d . . .
C6 C 0.6672(5) 0.5740(11) 0.0438(7) 0.039(2) Uani 1 1 d . . .
C7 C 0.1949(6) 0.7077(13) 0.2778(9) 0.071(3) Uani 1 1 d . . .
H7A H 0.2082 0.6086 0.3209 0.085 Uiso 1 1 calc R . .
H7B H 0.1557 0.7711 0.3071 0.085 Uiso 1 1 calc R . .
C8 C 0.1433(6) 0.6697(12) 0.1623(9) 0.072(3) Uani 1 1 d . . .
H8A H 0.1321 0.7672 0.1173 0.086 Uiso 1 1 calc R . .
H8B H 0.0839 0.6272 0.1577 0.086 Uiso 1 1 calc R . .
C9 C 0.8604(5) 0.6852(11) 0.0790(7) 0.041(2) Uani 1 1 d . . .
H9A H 0.9067 0.7555 0.0689 0.050 Uiso 1 1 calc R . .
H9B H 0.8924 0.5962 0.1263 0.050 Uiso 1 1 calc R . .
C10 C 0.8018(6) 0.6232(12) -0.0338(7) 0.050(3) Uani 1 1 d . . .
H10A H 0.8415 0.5795 -0.0715 0.060 Uiso 1 1 calc R . .
H10B H 0.7681 0.7120 -0.0799 0.060 Uiso 1 1 calc R . .
S1 S 0.45749(14) 0.7504(3) 0.25055(19) 0.0439(7) Uani 1 1 d . . .
S2 S 0.37554(13) 0.5073(3) 0.08705(18) 0.0382(6) Uani 1 1 d . . .
S3 S 0.62698(14) 0.7603(3) 0.18076(19) 0.0422(6) Uani 1 1 d . . .
S4 S 0.55986(14) 0.5035(2) 0.02520(18) 0.0376(6) Uani 1 1 d . . .
S5 S 0.29905(16) 0.8107(3) 0.3075(2) 0.0593(8) Uani 1 1 d . . .
S6 S 0.19730(16) 0.5313(3) 0.1023(3) 0.0762(10) Uani 1 1 d . . .
S7 S 0.79943(14) 0.7906(3) 0.1515(2) 0.0500(7) Uani 1 1 d . . .
S8 S 0.72283(16) 0.4769(3) -0.0313(2) 0.0578(7) Uani 1 1 d . . .
C11 C 0.4629(4) 0.3402(12) 0.3730(6) 0.0313(19) Uani 1 1 d . . .
C12 C 0.5384(4) 0.3405(12) 0.3460(6) 0.0329(19) Uani 1 1 d . . .
C13 C 0.3442(5) 0.3890(10) 0.4611(6) 0.032(2) Uani 1 1 d . . .
C14 C 0.3104(5) 0.2765(10) 0.3871(6) 0.036(2) Uani 1 1 d . . .
C15 C 0.6982(4) 0.3721(10) 0.3468(7) 0.033(2) Uani 1 1 d . . .
C16 C 0.6598(5) 0.2665(10) 0.2683(7) 0.034(2) Uani 1 1 d . . .
C17 C 0.2068(5) 0.3444(13) 0.5374(6) 0.041(2) Uani 1 1 d . . .
H17A H 0.2326 0.2479 0.5798 0.049 Uiso 1 1 calc R . .
H17B H 0.1668 0.3927 0.5729 0.049 Uiso 1 1 calc R . .
C18 C 0.1512(5) 0.3006(11) 0.4196(7) 0.048(3) Uani 1 1 d . . .
H18A H 0.1329 0.3972 0.3742 0.058 Uiso 1 1 calc R . .
H18B H 0.0954 0.2473 0.4191 0.058 Uiso 1 1 calc R . .
C19 C 0.8417(5) 0.3767(11) 0.2841(7) 0.054(3) Uani 1 1 d . . .
H19A H 0.8101 0.4452 0.2193 0.065 Uiso 1 1 calc R . .
H19B H 0.9074 0.3959 0.3054 0.065 Uiso 1 1 calc R . .
C20 C 0.8229(6) 0.2091(11) 0.2470(9) 0.064(3) Uani 1 1 d . . .
H20A H 0.8521 0.1404 0.3124 0.077 Uiso 1 1 calc R . .
H20B H 0.8513 0.1871 0.1908 0.077 Uiso 1 1 calc R . .
S11 S 0.44938(13) 0.4624(3) 0.47400(18) 0.0394(6) Uani 1 1 d . . .
S12 S 0.37556(14) 0.2150(3) 0.30972(19) 0.0384(6) Uani 1 1 d . . .
S13 S 0.62999(13) 0.4601(3) 0.41019(18) 0.0376(6) Uani 1 1 d . . .
S14 S 0.54680(14) 0.2244(3) 0.24034(18) 0.0392(6) Uani 1 1 d . . .
S15 S 0.29664(15) 0.4768(3) 0.5482(2) 0.0525(7) Uani 1 1 d . . .
S16 S 0.20976(14) 0.1746(3) 0.3560(2) 0.0469(7) Uani 1 1 d . . .
S17 S 0.80918(13) 0.4328(3) 0.39676(19) 0.0464(7) Uani 1 1 d . . .
S18 S 0.70624(15) 0.1592(3) 0.1880(2) 0.0507(7) Uani 1 1 d . . .
Cu1 Cu 0.00981(7) -0.15678(16) 0.40983(11) 0.0632(4) Uani 1 1 d . . .
C21 C 0.0121(6) -0.3554(11) 0.4671(8) 0.052(2) Uani 1 1 d . . .
N21 N -0.0121(4) 0.0294(9) 0.4903(7) 0.054(2) Uani 1 1 d . . .
N22 N 0.0067(5) 0.0999(11) 0.1122(7) 0.055(2) Uani 1 1 d . . .
C22 C 0.0109(5) 0.0223(12) 0.1993(9) 0.054(3) Uani 1 1 d . . .
N23 N 0.0145(5) -0.0621(11) 0.2742(7) 0.070(3) Uani 1 1 d . . .
C23 C 0.0004(6) 0.2500(14) 0.1206(9) 0.067(3) Uani 1 1 d . . .
N24 N -0.0073(7) 0.3761(16) 0.1113(11) 0.123(4) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C2 1.361(9) . ?
C1 S2 1.720(8) . ?
C1 S1 1.748(8) . ?
C2 S3 1.729(8) . ?
C2 S4 1.744(9) . ?
C3 C4 1.354(11) . ?
C3 S5 1.739(8) . ?
C3 S1 1.740(8) . ?
C4 S6 1.731(8) . ?
C4 S2 1.745(8) . ?
C5 C6 1.352(10) . ?
C5 S3 1.731(7) . ?
C5 S7 1.737(8) . ?
C6 S8 1.743(9) . ?
C6 S4 1.754(8) . ?
C7 C8 1.459(12) . ?
C7 S5 1.802(9) . ?
C7 H7A 1.0000 . ?
C7 H7B 1.0000 . ?
C8 S6 1.799(9) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C9 C10 1.518(11) . ?
C9 S7 1.816(8) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.792(9) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11 C12 1.369(9) . ?
C11 S12 1.722(8) . ?
C11 S11 1.747(8) . ?
C12 S14 1.734(8) . ?
C12 S13 1.739(8) . ?
C13 C14 1.332(10) . ?
C13 S15 1.738(8) . ?
C13 S11 1.747(7) . ?
C14 S16 1.748(8) . ?
C14 S12 1.760(8) . ?
C15 C16 1.337(10) . ?
C15 S17 1.737(7) . ?
C15 S13 1.751(7) . ?
C16 S18 1.740(8) . ?
C16 S14 1.748(8) . ?
C17 C18 1.508(10) . ?
C17 S15 1.800(9) . ?
C17 H17A 1.0000 . ?
C17 H17B 1.0000 . ?
C18 S16 1.809(8) . ?
C18 H18A 1.0000 . ?
C18 H18B 1.0000 . ?
C19 C20 1.518(13) . ?
C19 S17 1.774(8) . ?
C19 H19A 1.0000 . ?
C19 H19B 1.0000 . ?
C20 S18 1.795(9) . ?
C20 H20A 1.0000 . ?
C20 H20B 1.0000 . ?
Cu1 C21 1.859(10) . ?
Cu1 N23 1.954(9) . ?
Cu1 N21 2.008(8) . ?
C21 N21 1.135(9) 2_546 ?
N21 C21 1.135(9) 2_556 ?
N22 C22 1.288(12) . ?
N22 C23 1.305(13) . ?
C22 N23 1.194(11) . ?
C23 N24 1.095(14) . ?

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
C2 C1 S2 125.0(7) . . ?
C2 C1 S1 119.8(7) . . ?
S2 C1 S1 115.2(4) . . ?
C1 C2 S3 121.9(7) . . ?
C1 C2 S4 123.6(7) . . ?
S3 C2 S4 114.5(4) . . ?
C4 C3 S5 128.5(6) . . ?
C4 C3 S1 117.2(6) . . ?
S5 C3 S1 114.3(5) . . ?
C3 C4 S6 128.6(6) . . ?
C3 C4 S2 116.4(6) . . ?
S6 C4 S2 115.0(5) . . ?
C6 C5 S3 116.5(6) . . ?
C6 C5 S7 128.7(6) . . ?
S3 C5 S7 114.8(5) . . ?
C5 C6 S8 127.9(6) . . ?
C5 C6 S4 117.0(6) . . ?
S8 C6 S4 115.1(5) . . ?
C8 C7 S5 118.0(7) . . ?
C8 C7 H7A 107.8 . . ?
S5 C7 H7A 107.8 . . ?
C8 C7 H7B 107.8 . . ?
S5 C7 H7B 107.8 . . ?
H7A C7 H7B 107.1 . . ?
C7 C8 S6 113.8(7) . . ?
C7 C8 H8A 108.8 . . ?
S6 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
S6 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 S7 114.1(6) . . ?
C10 C9 H9A 108.7 . . ?
S7 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
S7 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 S8 115.4(6) . . ?
C9 C10 H10A 108.4 . . ?
S8 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
S8 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C3 S1 C1 95.0(4) . . ?
C1 S2 C4 95.7(4) . . ?
C2 S3 C5 96.6(4) . . ?
C2 S4 C6 95.2(4) . . ?
C3 S5 C7 100.2(5) . . ?
C4 S6 C8 102.7(4) . . ?
C5 S7 C9 104.1(4) . . ?
C6 S8 C10 100.0(4) . . ?
C12 C11 S12 121.3(7) . . ?
C12 C11 S11 122.8(7) . . ?
S12 C11 S11 115.8(4) . . ?
C11 C12 S14 121.3(6) . . ?
C11 C12 S13 123.3(7) . . ?
S14 C12 S13 115.4(4) . . ?
C14 C13 S15 128.4(6) . . ?
C14 C13 S11 117.6(6) . . ?
S15 C13 S11 114.1(5) . . ?
C13 C14 S16 129.4(6) . . ?
C13 C14 S12 117.0(6) . . ?
S16 C14 S12 113.6(5) . . ?
C16 C15 S17 128.2(6) . . ?
C16 C15 S13 117.0(5) . . ?
S17 C15 S13 114.8(5) . . ?
C15 C16 S18 129.3(6) . . ?
C15 C16 S14 117.4(6) . . ?
S18 C16 S14 113.3(5) . . ?
C18 C17 S15 113.8(6) . . ?
C18 C17 H17A 108.8 . . ?
S15 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
S15 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 S16 113.1(6) . . ?
C17 C18 H18A 109.0 . . ?
S16 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
S16 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 S17 115.7(7) . . ?
C20 C19 H19A 108.4 . . ?
S17 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
S17 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 S18 114.9(7) . . ?
C19 C20 H20A 108.5 . . ?
S18 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
S18 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C11 S11 C13 94.6(4) . . ?
C11 S12 C14 95.0(4) . . ?
C12 S13 C15 94.6(4) . . ?
C12 S14 C16 94.7(4) . . ?
C13 S15 C17 101.2(4) . . ?
C14 S16 C18 100.2(4) . . ?
C15 S17 C19 99.9(4) . . ?
C16 S18 C20 102.7(4) . . ?
C21 Cu1 N23 137.5(4) . . ?
C21 Cu1 N21 120.9(4) . . ?
N23 Cu1 N21 101.4(3) . . ?
N21 C21 Cu1 173.9(8) 2_546 . ?
C21 N21 Cu1 168.4(7) 2_556 . ?
C22 N22 C23 115.1(9) . . ?
N23 C22 N22 173.8(10) . . ?
C22 N23 Cu1 166.3(8) . . ?
N24 C23 N22 169.5(16) . . ?

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
S2 C1 C2 S3 174.8(5) . . . . ?
S1 C1 C2 S3 -2.9(11) . . . . ?
S2 C1 C2 S4 -4.5(12) . . . . ?
S1 C1 C2 S4 177.9(5) . . . . ?
S5 C3 C4 S6 3.6(13) . . . . ?
S1 C3 C4 S6 -175.6(6) . . . . ?
S5 C3 C4 S2 -178.7(5) . . . . ?
S1 C3 C4 S2 2.0(10) . . . . ?
S3 C5 C6 S8 -177.5(5) . . . . ?
S7 C5 C6 S8 0.8(12) . . . . ?
S3 C5 C6 S4 1.6(9) . . . . ?
S7 C5 C6 S4 179.9(5) . . . . ?
S5 C7 C8 S6 66.6(11) . . . . ?
S7 C9 C10 S8 -65.5(8) . . . . ?
C4 C3 S1 C1 2.3(8) . . . . ?
S5 C3 S1 C1 -177.0(5) . . . . ?
C2 C1 S1 C3 172.0(7) . . . . ?
S2 C1 S1 C3 -5.9(6) . . . . ?
C2 C1 S2 C4 -171.0(8) . . . . ?
S1 C1 S2 C4 6.8(6) . . . . ?
C3 C4 S2 C1 -5.3(8) . . . . ?
S6 C4 S2 C1 172.7(5) . . . . ?
C1 C2 S3 C5 177.9(8) . . . . ?
S4 C2 S3 C5 -2.8(5) . . . . ?
C6 C5 S3 C2 0.7(7) . . . . ?
S7 C5 S3 C2 -177.8(5) . . . . ?
C1 C2 S4 C6 -177.3(8) . . . . ?
S3 C2 S4 C6 3.4(6) . . . . ?
C5 C6 S4 C2 -3.0(8) . . . . ?
S8 C6 S4 C2 176.2(5) . . . . ?
C4 C3 S5 C7 10.2(9) . . . . ?
S1 C3 S5 C7 -170.5(5) . . . . ?
C8 C7 S5 C3 -46.3(9) . . . . ?
C3 C4 S6 C8 9.2(10) . . . . ?
S2 C4 S6 C8 -168.5(6) . . . . ?
C7 C8 S6 C4 -42.6(9) . . . . ?
C6 C5 S7 C9 -3.2(9) . . . . ?
S3 C5 S7 C9 175.2(5) . . . . ?
C10 C9 S7 C5 34.7(8) . . . . ?
C5 C6 S8 C10 -22.6(9) . . . . ?
S4 C6 S8 C10 158.3(5) . . . . ?
C9 C10 S8 C6 54.9(7) . . . . ?
S12 C11 C12 S14 4.4(12) . . . . ?
S11 C11 C12 S14 -176.7(5) . . . . ?
S12 C11 C12 S13 -178.0(5) . . . . ?
S11 C11 C12 S13 1.0(12) . . . . ?
S15 C13 C14 S16 -2.5(12) . . . . ?
S11 C13 C14 S16 178.1(5) . . . . ?
S15 C13 C14 S12 179.0(5) . . . . ?
S11 C13 C14 S12 -0.4(8) . . . . ?
S17 C15 C16 S18 -1.9(12) . . . . ?
S13 C15 C16 S18 179.2(5) . . . . ?
S17 C15 C16 S14 177.3(5) . . . . ?
S13 C15 C16 S14 -1.6(9) . . . . ?
S15 C17 C18 S16 71.3(8) . . . . ?
S17 C19 C20 S18 66.0(10) . . . . ?
C12 C11 S11 C13 -178.3(8) . . . . ?
S12 C11 S11 C13 0.7(6) . . . . ?
C14 C13 S11 C11 -0.2(7) . . . . ?
S15 C13 S11 C11 -179.7(5) . . . . ?
C12 C11 S12 C14 178.2(8) . . . . ?
S11 C11 S12 C14 -0.9(6) . . . . ?
C13 C14 S12 C11 0.8(7) . . . . ?
S16 C14 S12 C11 -177.9(5) . . . . ?
C11 C12 S13 C15 171.9(8) . . . . ?
S14 C12 S13 C15 -10.3(6) . . . . ?
C16 C15 S13 C12 7.2(7) . . . . ?
S17 C15 S13 C12 -171.9(5) . . . . ?
C11 C12 S14 C16 -172.5(8) . . . . ?
S13 C12 S14 C16 9.7(6) . . . . ?
C15 C16 S14 C12 -4.8(7) . . . . ?
S18 C16 S14 C12 174.5(5) . . . . ?
C14 C13 S15 C17 14.0(8) . . . . ?
S11 C13 S15 C17 -166.6(5) . . . . ?
C18 C17 S15 C13 -47.9(8) . . . . ?
C13 C14 S16 C18 16.2(9) . . . . ?
S12 C14 S16 C18 -165.3(4) . . . . ?
C17 C18 S16 C14 -49.4(7) . . . . ?
C16 C15 S17 C19 21.1(9) . . . . ?
S13 C15 S17 C19 -159.9(5) . . . . ?
C20 C19 S17 C15 -52.5(8) . . . . ?
C15 C16 S18 C20 6.2(9) . . . . ?
S14 C16 S18 C20 -173.0(5) . . . . ?
C19 C20 S18 C16 -37.0(9) . . . . ?
N23 Cu1 C21 N21 -174(8) . . . 2_546 ?
N21 Cu1 C21 N21 0(8) . . . 2_546 ?
C21 Cu1 N21 C21 131(4) . . . 2_556 ?
N23 Cu1 N21 C21 -53(4) . . . 2_556 ?
C23 N22 C22 N23 175(8) . . . . ?
N22 C22 N23 Cu1 -158(7) . . . . ?
C21 Cu1 N23 C22 164(3) . . . . ?
N21 Cu1 N23 C22 -11(3) . . . . ?
C22 N22 C23 N24 -170(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.093

_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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_kappa-(ET)2Cu(NCS)2-100K
_database_code_depnum_ccdc_archive 'CCDC 1016175'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2Cu(NCS)2
_chemical_formula_moiety         '2(C10 H8 S8), (C2 Cu1 N2 S2)'
_chemical_formula_sum            'C22 H16 Cu1 N2 S18'
_chemical_formula_weight         949.18

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1) '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   16.3427(10)
_cell_length_b                   8.3968(5)
_cell_length_c                   12.8302(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.2290(10)
_cell_angle_gamma                90.00
_cell_volume                     1641.17(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6389
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.93

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             958
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4923
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8968
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         26.99
_reflns_number_total             6004
_reflns_number_gt                5730
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.053(10)
_refine_ls_number_reflns         6004
_refine_ls_number_parameters     388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5368(2) 0.1725(4) 0.8482(2) 0.0135(6) Uani 1 1 d . . .
C2 C 0.65534(19) 0.0952(4) 0.7688(2) 0.0143(6) Uani 1 1 d . . .
C3 C 0.69384(19) 0.2033(4) 0.8491(3) 0.0142(6) Uani 1 1 d . . .
C4A C 0.8136(2) 0.0383(5) 0.7429(3) 0.0319(9) Uani 1 1 d . . .
H4A H 0.8426 -0.0375 0.8056 0.038 Uiso 1 1 calc R . .
H4B H 0.8397 0.0202 0.6845 0.038 Uiso 1 1 calc R . .
C5A C 0.8350(2) 0.2033(5) 0.7861(3) 0.0317(9) Uani 1 1 d . . .
H5A H 0.8063 0.2786 0.7230 0.038 Uiso 1 1 calc R . .
H5B H 0.8999 0.2182 0.8092 0.038 Uiso 1 1 calc R . .
C6 C 0.4635(2) 0.1730(4) 0.8751(2) 0.0142(6) Uani 1 1 d . . .
C7 C 0.3413(2) 0.2289(4) 0.9531(2) 0.0160(7) Uani 1 1 d . . .
C8 C 0.30991(19) 0.1074(4) 0.8803(2) 0.0143(6) Uani 1 1 d . . .
C9 C 0.2106(2) 0.1755(4) 1.0314(3) 0.0190(7) Uani 1 1 d . . .
H9A H 0.2439 0.0824 1.0750 0.023 Uiso 1 1 calc R . .
H9B H 0.1725 0.2176 1.0709 0.023 Uiso 1 1 calc R . .
C10 C 0.1525(2) 0.1188(4) 0.9154(2) 0.0176(7) Uani 1 1 d . . .
H10A H 0.1244 0.2136 0.8691 0.021 Uiso 1 1 calc R . .
H10B H 0.1046 0.0507 0.9226 0.021 Uiso 1 1 calc R . .
S1 S 0.54499(5) 0.04978(10) 0.74322(6) 0.01632(17) Uani 1 1 d . . .
S2 S 0.62840(5) 0.29236(9) 0.91455(6) 0.01554(16) Uani 1 1 d . . .
S3 S 0.69815(5) -0.01048(10) 0.68350(7) 0.01914(17) Uani 1 1 d . . .
S4 S 0.80405(5) 0.25943(13) 0.90057(7) 0.02571(19) Uani 1 1 d . . .
S5 S 0.44740(5) 0.29800(9) 0.97428(6) 0.01604(17) Uani 1 1 d . . .
S6 S 0.37916(5) 0.03714(9) 0.81286(6) 0.01533(16) Uani 1 1 d . . .
S7 S 0.28769(6) 0.32809(11) 1.02927(7) 0.0270(2) Uani 1 1 d . . .
S8 S 0.21019(5) 0.00662(10) 0.84282(7) 0.01749(17) Uani 1 1 d . . .
C11 C 0.5426(2) 0.4524(4) 0.6221(2) 0.0138(6) Uani 1 1 d . . .
C12 C 0.69439(19) 0.5226(4) 0.6146(2) 0.0138(6) Uani 1 1 d . . .
C13 C 0.6642(2) 0.3978(4) 0.5437(2) 0.0167(7) Uani 1 1 d . . .
C14 C 0.8525(2) 0.5091(4) 0.5795(2) 0.0172(7) Uani 1 1 d . . .
H14A H 0.9010 0.5753 0.5721 0.021 Uiso 1 1 calc R . .
H14B H 0.8800 0.4167 0.6290 0.021 Uiso 1 1 calc R . .
C15 C 0.7970(2) 0.4466(4) 0.4655(3) 0.0198(7) Uani 1 1 d . . .
H15A H 0.8364 0.4006 0.4291 0.024 Uiso 1 1 calc R . .
H15B H 0.7643 0.5374 0.4183 0.024 Uiso 1 1 calc R . .
C16 C 0.4693(2) 0.4505(4) 0.6498(2) 0.0148(6) Uani 1 1 d . . .
C17 C 0.31242(19) 0.4161(4) 0.6485(2) 0.0144(6) Uani 1 1 d . . .
C18 C 0.35000(19) 0.5290(4) 0.7272(2) 0.0141(6) Uani 1 1 d . . .
C19A C 0.1665(2) 0.4222(4) 0.7036(3) 0.0210(7) Uani 1 1 d . . .
H19A H 0.1017 0.4051 0.6787 0.025 Uiso 1 1 calc R . .
H19B H 0.1950 0.3585 0.7733 0.025 Uiso 1 1 calc R . .
C20A C 0.1863(2) 0.5970(4) 0.7303(3) 0.0219(7) Uani 1 1 d . . .
H20A H 0.1520 0.6350 0.7762 0.026 Uiso 1 1 calc R . .
H20B H 0.1660 0.6588 0.6588 0.026 Uiso 1 1 calc R . .
S11 S 0.62562(5) 0.59227(9) 0.68180(6) 0.01548(16) Uani 1 1 d . . .
S12 S 0.55942(5) 0.32583(9) 0.52534(6) 0.01555(16) Uani 1 1 d . . .
S13 S 0.79260(5) 0.62783(11) 0.64634(6) 0.01870(17) Uani 1 1 d . . .
S14 S 0.71867(6) 0.29535(11) 0.46973(7) 0.0257(2) Uani 1 1 d . . .
S15 S 0.38028(5) 0.32640(9) 0.58669(6) 0.01448(16) Uani 1 1 d . . .
S16 S 0.45891(5) 0.57852(10) 0.75131(6) 0.01631(17) Uani 1 1 d . . .
S17 S 0.20426(5) 0.35085(11) 0.59700(7) 0.02137(18) Uani 1 1 d . . .
S18 S 0.30230(5) 0.63831(11) 0.80565(6) 0.01923(17) Uani 1 1 d . . .
Cu21 Cu -0.00043(2) 0.26139(5) 0.16217(3) 0.01963(10) Uani 1 1 d . . .
C21 C -0.01634(19) -0.0733(4) 0.0435(2) 0.0172(7) Uani 1 1 d . . .
C22 C 0.00468(19) 0.4859(4) 0.3518(2) 0.0199(7) Uani 1 1 d . . .
N21 N -0.01239(17) -0.1328(3) -0.0357(2) 0.0227(6) Uani 1 1 d . . .
N22 N 0.00131(18) 0.3857(4) 0.2876(2) 0.0257(6) Uani 1 1 d . . .
S21 S -0.02161(5) -0.00124(10) 0.16074(6) 0.02072(17) Uani 1 1 d . . .
S22 S 0.01015(6) 0.62835(12) 0.44075(7) 0.02624(19) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C6 1.361(4) . ?
C1 S1 1.739(3) . ?
C1 S2 1.748(3) . ?
C2 C3 1.346(4) . ?
C2 S3 1.740(3) . ?
C2 S1 1.754(3) . ?
C3 S4 1.744(3) . ?
C3 S2 1.749(3) . ?
C4A C5A 1.486(5) . ?
C4A S3 1.807(3) . ?
C4A H4A 1.0000 . ?
C4A H4B 1.0000 . ?
C5A S4 1.782(4) . ?
C5A H5A 1.0000 . ?
C5A H5B 1.0000 . ?
C6 S5 1.742(3) . ?
C6 S6 1.744(3) . ?
C7 C8 1.353(4) . ?
C7 S7 1.742(3) . ?
C7 S5 1.754(3) . ?
C8 S8 1.742(3) . ?
C8 S6 1.756(3) . ?
C9 C10 1.523(4) . ?
C9 S7 1.803(3) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.811(3) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11 C16 1.366(4) . ?
C11 S12 1.731(3) . ?
C11 S11 1.748(3) . ?
C12 C13 1.357(4) . ?
C12 S13 1.746(3) . ?
C12 S11 1.747(3) . ?
C13 S14 1.745(3) . ?
C13 S12 1.750(3) . ?
C14 C15 1.509(4) . ?
C14 S13 1.816(3) . ?
C14 H14A 1.0000 . ?
C14 H14B 1.0000 . ?
C15 S14 1.817(3) . ?
C15 H15A 1.0000 . ?
C15 H15B 1.0000 . ?
C16 S15 1.734(3) . ?
C16 S16 1.744(3) . ?
C17 C18 1.359(4) . ?
C17 S17 1.736(3) . ?
C17 S15 1.751(3) . ?
C18 S18 1.741(3) . ?
C18 S16 1.743(3) . ?
C19A C20A 1.515(5) . ?
C19A S17 1.795(3) . ?
C19A H19A 1.0000 . ?
C19A H19B 1.0000 . ?
C20A S18 1.823(3) . ?
C20A H20A 1.0000 . ?
C20A H20B 1.0000 . ?
Cu21 N22 1.910(3) . ?
Cu21 N21 1.926(3) 2 ?
Cu21 S21 2.2313(9) . ?
C21 N21 1.155(4) . ?
C21 S21 1.652(3) . ?
C22 N22 1.164(4) . ?
C22 S22 1.633(3) . ?
N21 Cu21 1.926(3) 2_545 ?

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
C6 C1 S1 121.3(2) . . ?
C6 C1 S2 123.5(2) . . ?
S1 C1 S2 115.21(17) . . ?
C3 C2 S3 130.0(2) . . ?
C3 C2 S1 117.0(2) . . ?
S3 C2 S1 113.06(17) . . ?
C2 C3 S4 127.2(2) . . ?
C2 C3 S2 117.3(2) . . ?
S4 C3 S2 115.46(18) . . ?
C5A C4A S3 116.0(3) . . ?
C5A C4A H4A 108.3 . . ?
S3 C4A H4A 108.3 . . ?
C5A C4A H4B 108.3 . . ?
S3 C4A H4B 108.3 . . ?
H4A C4A H4B 107.4 . . ?
C4A C5A S4 117.1(3) . . ?
C4A C5A H5A 108.0 . . ?
S4 C5A H5A 108.0 . . ?
C4A C5A H5B 108.0 . . ?
S4 C5A H5B 108.0 . . ?
H5A C5A H5B 107.3 . . ?
C1 C6 S5 124.5(2) . . ?
C1 C6 S6 120.3(2) . . ?
S5 C6 S6 115.14(17) . . ?
C8 C7 S7 127.3(2) . . ?
C8 C7 S5 117.5(2) . . ?
S7 C7 S5 115.12(17) . . ?
C7 C8 S8 129.7(2) . . ?
C7 C8 S6 116.3(2) . . ?
S8 C8 S6 113.97(17) . . ?
C10 C9 S7 113.6(2) . . ?
C10 C9 H9A 108.9 . . ?
S7 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
S7 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 114.1(2) . . ?
C9 C10 H10A 108.7 . . ?
S8 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
S8 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C1 S1 C2 95.08(14) . . ?
C1 S2 C3 94.86(15) . . ?
C2 S3 C4A 102.44(16) . . ?
C3 S4 C5A 100.33(17) . . ?
C6 S5 C7 95.18(14) . . ?
C6 S6 C8 95.65(14) . . ?
C7 S7 C9 99.45(15) . . ?
C8 S8 C10 102.42(15) . . ?
C16 C11 S12 124.2(2) . . ?
C16 C11 S11 120.6(2) . . ?
S12 C11 S11 115.26(17) . . ?
C13 C12 S13 128.8(2) . . ?
C13 C12 S11 116.5(2) . . ?
S13 C12 S11 114.61(17) . . ?
C12 C13 S14 127.7(2) . . ?
C12 C13 S12 117.2(2) . . ?
S14 C13 S12 115.04(18) . . ?
C15 C14 S13 114.2(2) . . ?
C15 C14 H14A 108.7 . . ?
S13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
S13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 S14 113.4(2) . . ?
C14 C15 H15A 108.9 . . ?
S14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
S14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C11 C16 S15 123.5(2) . . ?
C11 C16 S16 121.2(2) . . ?
S15 C16 S16 115.28(17) . . ?
C18 C17 S17 128.8(2) . . ?
C18 C17 S15 116.5(2) . . ?
S17 C17 S15 114.61(18) . . ?
C17 C18 S18 128.4(2) . . ?
C17 C18 S16 117.2(2) . . ?
S18 C18 S16 114.44(17) . . ?
C20A C19A S17 113.1(2) . . ?
C20A C19A H19A 109.0 . . ?
S17 C19A H19A 109.0 . . ?
C20A C19A H19B 109.0 . . ?
S17 C19A H19B 109.0 . . ?
H19A C19A H19B 107.8 . . ?
C19A C20A S18 113.5(2) . . ?
C19A C20A H20A 108.9 . . ?
S18 C20A H20A 108.9 . . ?
C19A C20A H20B 108.9 . . ?
S18 C20A H20B 108.9 . . ?
H20A C20A H20B 107.7 . . ?
C12 S11 C11 95.45(15) . . ?
C11 S12 C13 95.36(15) . . ?
C12 S13 C14 102.65(15) . . ?
C13 S14 C15 100.06(15) . . ?
C16 S15 C17 95.29(15) . . ?
C18 S16 C16 95.16(14) . . ?
C17 S17 C19A 100.81(15) . . ?
C18 S18 C20A 100.98(15) . . ?
N22 Cu21 N21 119.00(13) . 2 ?
N22 Cu21 S21 120.13(10) . . ?
N21 Cu21 S21 120.84(9) 2 . ?
N21 C21 S21 175.8(3) . . ?
N22 C22 S22 179.1(3) . . ?
C21 N21 Cu21 176.6(3) . 2_545 ?
C22 N22 Cu21 166.7(3) . . ?
C21 S21 Cu21 108.07(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
S3 C2 C3 S4 -5.7(5) . . . . ?
S1 C2 C3 S4 174.23(19) . . . . ?
S3 C2 C3 S2 177.37(19) . . . . ?
S1 C2 C3 S2 -2.7(3) . . . . ?
S3 C4A C5A S4 63.6(4) . . . . ?
S1 C1 C6 S5 -176.96(17) . . . . ?
S2 C1 C6 S5 3.0(4) . . . . ?
S1 C1 C6 S6 5.6(4) . . . . ?
S2 C1 C6 S6 -174.40(17) . . . . ?
S7 C7 C8 S8 -2.7(5) . . . . ?
S5 C7 C8 S8 177.83(19) . . . . ?
S7 C7 C8 S6 177.89(19) . . . . ?
S5 C7 C8 S6 -1.6(3) . . . . ?
S7 C9 C10 S8 69.1(3) . . . . ?
C6 C1 S1 C2 -173.3(3) . . . . ?
S2 C1 S1 C2 6.7(2) . . . . ?
C3 C2 S1 C1 -2.4(3) . . . . ?
S3 C2 S1 C1 177.53(17) . . . . ?
C6 C1 S2 C3 172.3(3) . . . . ?
S1 C1 S2 C3 -7.8(2) . . . . ?
C2 C3 S2 C1 6.2(3) . . . . ?
S4 C3 S2 C1 -171.02(18) . . . . ?
C3 C2 S3 C4A 8.2(3) . . . . ?
S1 C2 S3 C4A -171.8(2) . . . . ?
C5A C4A S3 C2 -36.1(3) . . . . ?
C2 C3 S4 C5A 22.5(3) . . . . ?
S2 C3 S4 C5A -160.6(2) . . . . ?
C4A C5A S4 C3 -51.4(3) . . . . ?
C1 C6 S5 C7 178.0(3) . . . . ?
S6 C6 S5 C7 -4.5(2) . . . . ?
C8 C7 S5 C6 3.6(3) . . . . ?
S7 C7 S5 C6 -175.90(19) . . . . ?
C1 C6 S6 C8 -178.5(3) . . . . ?
S5 C6 S6 C8 3.8(2) . . . . ?
C7 C8 S6 C6 -1.4(3) . . . . ?
S8 C8 S6 C6 179.14(18) . . . . ?
C8 C7 S7 C9 23.9(3) . . . . ?
S5 C7 S7 C9 -156.57(19) . . . . ?
C10 C9 S7 C7 -56.4(3) . . . . ?
C7 C8 S8 C10 5.7(3) . . . . ?
S6 C8 S8 C10 -174.87(16) . . . . ?
C9 C10 S8 C8 -38.3(3) . . . . ?
S13 C12 C13 S14 4.9(5) . . . . ?
S11 C12 C13 S14 -176.64(19) . . . . ?
S13 C12 C13 S12 -176.69(19) . . . . ?
S11 C12 C13 S12 1.7(4) . . . . ?
S13 C14 C15 S14 -69.1(3) . . . . ?
S12 C11 C16 S15 -3.2(4) . . . . ?
S11 C11 C16 S15 174.80(17) . . . . ?
S12 C11 C16 S16 178.14(17) . . . . ?
S11 C11 C16 S16 -3.9(4) . . . . ?
S17 C17 C18 S18 3.0(5) . . . . ?
S15 C17 C18 S18 -179.00(19) . . . . ?
S17 C17 C18 S16 -174.53(19) . . . . ?
S15 C17 C18 S16 3.5(3) . . . . ?
S17 C19A C20A S18 -71.6(3) . . . . ?
C13 C12 S11 C11 1.1(3) . . . . ?
S13 C12 S11 C11 179.69(17) . . . . ?
C16 C11 S11 C12 178.4(3) . . . . ?
S12 C11 S11 C12 -3.5(2) . . . . ?
C16 C11 S12 C13 -177.7(3) . . . . ?
S11 C11 S12 C13 4.2(2) . . . . ?
C12 C13 S12 C11 -3.6(3) . . . . ?
S14 C13 S12 C11 175.02(19) . . . . ?
C13 C12 S13 C14 -9.1(3) . . . . ?
S11 C12 S13 C14 172.45(16) . . . . ?
C15 C14 S13 C12 41.0(3) . . . . ?
C12 C13 S14 C15 -23.3(3) . . . . ?
S12 C13 S14 C15 158.28(19) . . . . ?
C14 C15 S14 C13 54.7(3) . . . . ?
C11 C16 S15 C17 -171.0(3) . . . . ?
S16 C16 S15 C17 7.7(2) . . . . ?
C18 C17 S15 C16 -6.7(3) . . . . ?
S17 C17 S15 C16 171.61(18) . . . . ?
C17 C18 S16 C16 1.7(3) . . . . ?
S18 C18 S16 C16 -176.20(18) . . . . ?
C11 C16 S16 C18 172.5(3) . . . . ?
S15 C16 S16 C18 -6.3(2) . . . . ?
C18 C17 S17 C19A -17.6(3) . . . . ?
S15 C17 S17 C19A 164.34(18) . . . . ?
C20A C19A S17 C17 51.0(3) . . . . ?
C17 C18 S18 C20A -13.4(3) . . . . ?
S16 C18 S18 C20A 164.19(18) . . . . ?
C19A C20A S18 C18 47.0(3) . . . . ?
S21 C21 N21 Cu21 -53(7) . . . 2_545 ?
S22 C22 N22 Cu21 -17(23) . . . . ?
N21 Cu21 N22 C22 -0.6(12) 2 . . . ?
S21 Cu21 N22 C22 -178.5(11) . . . . ?
N21 C21 S21 Cu21 167(4) . . . . ?
N22 Cu21 S21 C21 -178.24(15) . . . . ?
N21 Cu21 S21 C21 3.86(15) 2 . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.134
_exptl_crystal_preparation       'Magnetic properties, electronic property'

####################################################################### 
# 
# 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_kappa-(ET)2Cu(NCS)2-150K
_database_code_depnum_ccdc_archive 'CCDC 1016176'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2Cu(NCS)2
_chemical_formula_moiety         '2(C10 H8 S8), (C2 Cu1 N2 S2)'
_chemical_formula_sum            'C22 H16 Cu1 N2 S18'
_chemical_formula_weight         949.18

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1) '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   16.3129(11)
_cell_length_b                   8.4112(6)
_cell_length_c                   12.9105(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.0280(10)
_cell_angle_gamma                90.00
_cell_volume                     1653.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6389
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.93

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             958
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4945
_exptl_absorpt_correction_T_max  0.9474
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9032
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6051
_reflns_number_gt                5731
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0436P)²+0.3515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.061(13)
_refine_ls_number_reflns         6051
_refine_ls_number_parameters     388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5368(2) 0.1714(5) 0.8477(3) 0.0190(8) Uani 1 1 d . . .
C2 C 0.6544(2) 0.0936(5) 0.7672(3) 0.0202(8) Uani 1 1 d . A .
C3 C 0.6933(2) 0.2023(5) 0.8465(3) 0.0201(8) Uani 1 1 d . A .
C4A C 0.8105(3) 0.0455(8) 0.7348(5) 0.0604(18) Uani 1 1 d . A 1
H4A H 0.8435 -0.0398 0.7871 0.072 Uiso 1 1 calc R A 1
H4B H 0.8314 0.0442 0.6708 0.072 Uiso 1 1 calc R A 1
C5A C 0.8364(4) 0.1912(9) 0.7894(6) 0.075(2) Uani 1 1 d . A 1
H5A H 0.8185 0.2749 0.7305 0.090 Uiso 1 1 calc R A 1
H5B H 0.9020 0.1906 0.8200 0.090 Uiso 1 1 calc R A 1
C6 C 0.4640(2) 0.1723(5) 0.8750(3) 0.0188(8) Uani 1 1 d . . .
C7 C 0.3428(2) 0.2260(5) 0.9553(3) 0.0243(9) Uani 1 1 d . . .
C8 C 0.3108(2) 0.1067(5) 0.8826(3) 0.0194(8) Uani 1 1 d . . .
C9 C 0.2106(3) 0.1752(5) 1.0324(3) 0.0258(9) Uani 1 1 d . . .
H9A H 0.2422 0.0808 1.0755 0.031 Uiso 1 1 calc R . .
H9B H 0.1722 0.2187 1.0710 0.031 Uiso 1 1 calc R . .
C10 C 0.1533(3) 0.1213(5) 0.9172(3) 0.0258(9) Uani 1 1 d . . .
H10A H 0.1269 0.2170 0.8715 0.031 Uiso 1 1 calc R . .
H10B H 0.1040 0.0555 0.9230 0.031 Uiso 1 1 calc R . .
S1 S 0.54453(6) 0.04901(12) 0.74293(8) 0.0227(2) Uani 1 1 d . . .
S2 S 0.62865(6) 0.29080(12) 0.91275(7) 0.0219(2) Uani 1 1 d . . .
S3 S 0.69746(6) -0.01160(13) 0.68228(9) 0.0277(2) Uani 1 1 d . . .
S4 S 0.80343(6) 0.25954(18) 0.89603(10) 0.0386(3) Uani 1 1 d . . .
S5 S 0.44830(6) 0.29650(12) 0.97438(7) 0.0227(2) Uani 1 1 d . . .
S6 S 0.37876(6) 0.03834(12) 0.81310(8) 0.0210(2) Uani 1 1 d . . .
S7 S 0.29011(8) 0.32392(16) 1.03329(11) 0.0437(3) Uani 1 1 d . . .
S8 S 0.21076(6) 0.00671(13) 0.84587(9) 0.0254(2) Uani 1 1 d . . .
C11 C 0.5423(2) 0.4537(4) 0.6229(3) 0.0173(7) Uani 1 1 d . . .
C12 C 0.6933(2) 0.5237(5) 0.6123(3) 0.0193(8) Uani 1 1 d . . .
C13 C 0.6626(3) 0.3999(5) 0.5412(3) 0.0223(8) Uani 1 1 d . . .
C14 C 0.8508(2) 0.5062(5) 0.5773(3) 0.0247(8) Uani 1 1 d . . .
H14A H 0.9010 0.5693 0.5718 0.030 Uiso 1 1 calc R . .
H14B H 0.8759 0.4127 0.6262 0.030 Uiso 1 1 calc R . .
C15 C 0.7967(3) 0.4470(6) 0.4643(3) 0.0296(10) Uani 1 1 d . . .
H15A H 0.8366 0.3989 0.4295 0.036 Uiso 1 1 calc R . .
H15B H 0.7664 0.5394 0.4175 0.036 Uiso 1 1 calc R . .
C16 C 0.4691(2) 0.4520(5) 0.6507(3) 0.0187(8) Uani 1 1 d . . .
C17 C 0.3127(2) 0.4174(5) 0.6509(3) 0.0203(8) Uani 1 1 d . . .
C18 C 0.3501(2) 0.5295(5) 0.7289(3) 0.0201(8) Uani 1 1 d . . .
C19A C 0.1660(3) 0.4247(6) 0.7037(4) 0.0380(11) Uani 1 1 d . . .
H19A H 0.1010 0.4088 0.6779 0.046 Uiso 1 1 calc R . .
H19B H 0.1932 0.3605 0.7727 0.046 Uiso 1 1 calc R . .
C20A C 0.1859(3) 0.5966(6) 0.7311(4) 0.0394(11) Uani 1 1 d . . .
H20A H 0.1513 0.6337 0.7767 0.047 Uiso 1 1 calc R . .
H20B H 0.1657 0.6592 0.6605 0.047 Uiso 1 1 calc R . .
S11 S 0.62619(6) 0.59065(12) 0.68216(8) 0.0220(2) Uani 1 1 d . . .
S12 S 0.55823(6) 0.32777(12) 0.52510(7) 0.0216(2) Uani 1 1 d . . .
S13 S 0.79165(6) 0.62848(14) 0.64258(8) 0.0267(2) Uani 1 1 d . . .
S14 S 0.71497(8) 0.30091(15) 0.46424(10) 0.0403(3) Uani 1 1 d . . .
S15 S 0.37974(6) 0.32889(12) 0.58827(7) 0.0208(2) Uani 1 1 d . . .
S16 S 0.45918(6) 0.57896(12) 0.75199(8) 0.0233(2) Uani 1 1 d . . .
S17 S 0.20420(6) 0.35243(15) 0.60057(10) 0.0343(3) Uani 1 1 d . . .
S18 S 0.30286(7) 0.63954(14) 0.80703(9) 0.0297(2) Uani 1 1 d . . .
Cu21 Cu 0.00020(3) 0.26073(7) 0.16103(4) 0.02860(13) Uani 1 1 d . . .
C21 C -0.0142(2) -0.0743(5) 0.0446(3) 0.0246(8) Uani 1 1 d . . .
C22 C 0.0039(2) 0.4853(6) 0.3480(3) 0.0288(9) Uani 1 1 d . . .
N21 N -0.0115(2) -0.1345(5) -0.0345(3) 0.0321(8) Uani 1 1 d . . .
N22 N 0.0011(2) 0.3848(5) 0.2849(3) 0.0364(9) Uani 1 1 d . . .
S21 S -0.01843(7) -0.00220(14) 0.16149(8) 0.0301(2) Uani 1 1 d . . .
S22 S 0.00852(8) 0.62695(16) 0.43602(9) 0.0391(3) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C6 1.356(5) . ?
C1 S1 1.740(4) . ?
C1 S2 1.749(4) . ?
C2 C3 1.349(5) . ?
C2 S3 1.741(4) . ?
C2 S1 1.747(4) . ?
C3 S4 1.744(4) . ?
C3 S2 1.746(4) . ?
C4A C5A 1.401(8) . ?
C4A S3 1.787(5) . ?
C4A H4A 1.0000 . ?
C4A H4B 1.0000 . ?
C5A S4 1.744(6) . ?
C5A H5A 1.0000 . ?
C5A H5B 1.0000 . ?
C6 S5 1.743(4) . ?
C6 S6 1.744(4) . ?
C7 C8 1.345(5) . ?
C7 S7 1.747(4) . ?
C7 S5 1.752(4) . ?
C8 S8 1.744(4) . ?
C8 S6 1.754(4) . ?
C9 C10 1.515(5) . ?
C9 S7 1.798(4) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.810(4) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11 C16 1.365(5) . ?
C11 S12 1.737(4) . ?
C11 S11 1.742(4) . ?
C12 C13 1.359(5) . ?
C12 S11 1.744(4) . ?
C12 S13 1.747(4) . ?
C13 S14 1.738(4) . ?
C13 S12 1.749(4) . ?
C14 C15 1.494(5) . ?
C14 S13 1.812(4) . ?
C14 H14A 1.0000 . ?
C14 H14B 1.0000 . ?
C15 S14 1.813(4) . ?
C15 H15A 1.0000 . ?
C15 H15B 1.0000 . ?
C16 S15 1.733(4) . ?
C16 S16 1.740(4) . ?
C17 C18 1.355(5) . ?
C17 S17 1.740(4) . ?
C17 S15 1.743(4) . ?
C18 S18 1.739(4) . ?
C18 S16 1.746(4) . ?
C19A C20A 1.497(7) . ?
C19A S17 1.768(5) . ?
C19A H19A 1.0000 . ?
C19A H19B 1.0000 . ?
C20A S18 1.842(5) . ?
C20A H20A 1.0000 . ?
C20A H20B 1.0000 . ?
Cu21 N22 1.905(4) . ?
Cu21 N21 1.922(4) 2 ?
Cu21 S21 2.2327(12) . ?
C21 N21 1.155(5) . ?
C21 S21 1.650(4) . ?
C22 N22 1.163(6) . ?
C22 S22 1.630(5) . ?
N21 Cu21 1.922(4) 2_545 ?

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
C6 C1 S1 121.4(3) . . ?
C6 C1 S2 123.5(3) . . ?
S1 C1 S2 115.1(2) . . ?
C3 C2 S3 129.5(3) . . ?
C3 C2 S1 117.0(3) . . ?
S3 C2 S1 113.4(2) . . ?
C2 C3 S4 127.4(3) . . ?
C2 C3 S2 117.3(3) . . ?
S4 C3 S2 115.2(2) . . ?
C5A C4A S3 120.6(4) . . ?
C5A C4A H4A 107.2 . . ?
S3 C4A H4A 107.2 . . ?
C5A C4A H4B 107.2 . . ?
S3 C4A H4B 107.2 . . ?
H4A C4A H4B 106.8 . . ?
C4A C5A S4 124.3(5) . . ?
C4A C5A H5A 106.3 . . ?
S4 C5A H5A 106.3 . . ?
C4A C5A H5B 106.3 . . ?
S4 C5A H5B 106.3 . . ?
H5A C5A H5B 106.4 . . ?
C1 C6 S5 124.7(3) . . ?
C1 C6 S6 120.4(3) . . ?
S5 C6 S6 114.9(2) . . ?
C8 C7 S7 127.3(3) . . ?
C8 C7 S5 117.8(3) . . ?
S7 C7 S5 114.9(2) . . ?
C7 C8 S8 129.8(3) . . ?
C7 C8 S6 116.3(3) . . ?
S8 C8 S6 113.9(2) . . ?
C10 C9 S7 113.9(3) . . ?
C10 C9 H9A 108.8 . . ?
S7 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
S7 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 114.1(3) . . ?
C9 C10 H10A 108.7 . . ?
S8 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
S8 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C1 S1 C2 95.14(18) . . ?
C3 S2 C1 94.81(18) . . ?
C2 S3 C4A 102.6(2) . . ?
C3 S4 C5A 100.8(2) . . ?
C6 S5 C7 95.14(18) . . ?
C6 S6 C8 95.71(18) . . ?
C7 S7 C9 99.9(2) . . ?
C8 S8 C10 102.15(19) . . ?
C16 C11 S12 123.9(3) . . ?
C16 C11 S11 121.0(3) . . ?
S12 C11 S11 115.1(2) . . ?
C13 C12 S11 116.7(3) . . ?
C13 C12 S13 128.6(3) . . ?
S11 C12 S13 114.7(2) . . ?
C12 C13 S14 128.0(3) . . ?
C12 C13 S12 117.0(3) . . ?
S14 C13 S12 115.0(2) . . ?
C15 C14 S13 114.6(3) . . ?
C15 C14 H14A 108.6 . . ?
S13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
S13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 S14 113.8(3) . . ?
C14 C15 H15A 108.8 . . ?
S14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
S14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C11 C16 S15 123.6(3) . . ?
C11 C16 S16 121.2(3) . . ?
S15 C16 S16 115.3(2) . . ?
C18 C17 S17 128.5(3) . . ?
C18 C17 S15 116.9(3) . . ?
S17 C17 S15 114.6(2) . . ?
C17 C18 S18 128.8(3) . . ?
C17 C18 S16 116.8(3) . . ?
S18 C18 S16 114.3(2) . . ?
C20A C19A S17 113.9(3) . . ?
C20A C19A H19A 108.8 . . ?
S17 C19A H19A 108.8 . . ?
C20A C19A H19B 108.8 . . ?
S17 C19A H19B 108.8 . . ?
H19A C19A H19B 107.7 . . ?
C19A C20A S18 114.2(3) . . ?
C19A C20A H20A 108.7 . . ?
S18 C20A H20A 108.7 . . ?
C19A C20A H20B 108.7 . . ?
S18 C20A H20B 108.7 . . ?
H20A C20A H20B 107.6 . . ?
C11 S11 C12 95.70(18) . . ?
C11 S12 C13 95.45(18) . . ?
C12 S13 C14 102.07(19) . . ?
C13 S14 C15 100.8(2) . . ?
C16 S15 C17 95.28(18) . . ?
C16 S16 C18 95.14(18) . . ?
C17 S17 C19A 101.4(2) . . ?
C18 S18 C20A 100.2(2) . . ?
N22 Cu21 N21 119.19(17) . 2 ?
N22 Cu21 S21 120.04(14) . . ?
N21 Cu21 S21 120.74(12) 2 . ?
N21 C21 S21 175.5(4) . . ?
N22 C22 S22 179.5(4) . . ?
C21 N21 Cu21 176.6(3) . 2_545 ?
C22 N22 Cu21 166.5(4) . . ?
C21 S21 Cu21 108.12(15) . . ?

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
S3 C2 C3 S4 -5.6(6) . . . . ?
S1 C2 C3 S4 174.8(2) . . . . ?
S3 C2 C3 S2 177.6(2) . . . . ?
S1 C2 C3 S2 -2.0(4) . . . . ?
S3 C4A C5A S4 49.0(9) . . . . ?
S1 C1 C6 S5 -177.1(2) . . . . ?
S2 C1 C6 S5 2.6(5) . . . . ?
S1 C1 C6 S6 5.2(5) . . . . ?
S2 C1 C6 S6 -175.1(2) . . . . ?
S7 C7 C8 S8 -2.6(6) . . . . ?
S5 C7 C8 S8 178.6(2) . . . . ?
S7 C7 C8 S6 177.6(3) . . . . ?
S5 C7 C8 S6 -1.2(5) . . . . ?
S7 C9 C10 S8 69.2(4) . . . . ?
C6 C1 S1 C2 -173.4(3) . . . . ?
S2 C1 S1 C2 6.8(2) . . . . ?
C3 C2 S1 C1 -2.9(3) . . . . ?
S3 C2 S1 C1 177.4(2) . . . . ?
C2 C3 S2 C1 5.8(3) . . . . ?
S4 C3 S2 C1 -171.4(2) . . . . ?
C6 C1 S2 C3 172.6(3) . . . . ?
S1 C1 S2 C3 -7.6(3) . . . . ?
C3 C2 S3 C4A 5.3(5) . . . . ?
S1 C2 S3 C4A -175.0(3) . . . . ?
C5A C4A S3 C2 -25.7(7) . . . . ?
C2 C3 S4 C5A 18.1(5) . . . . ?
S2 C3 S4 C5A -165.1(3) . . . . ?
C4A C5A S4 C3 -40.6(7) . . . . ?
C1 C6 S5 C7 178.9(4) . . . . ?
S6 C6 S5 C7 -3.3(3) . . . . ?
C8 C7 S5 C6 2.8(4) . . . . ?
S7 C7 S5 C6 -176.2(2) . . . . ?
C1 C6 S6 C8 -179.2(3) . . . . ?
S5 C6 S6 C8 2.9(3) . . . . ?
C7 C8 S6 C6 -1.0(4) . . . . ?
S8 C8 S6 C6 179.1(2) . . . . ?
C8 C7 S7 C9 22.2(4) . . . . ?
S5 C7 S7 C9 -158.9(2) . . . . ?
C10 C9 S7 C7 -54.9(3) . . . . ?
C7 C8 S8 C10 7.2(5) . . . . ?
S6 C8 S8 C10 -173.0(2) . . . . ?
C9 C10 S8 C8 -39.8(4) . . . . ?
S11 C12 C13 S14 -177.0(2) . . . . ?
S13 C12 C13 S14 3.8(6) . . . . ?
S11 C12 C13 S12 2.2(4) . . . . ?
S13 C12 C13 S12 -176.9(2) . . . . ?
S13 C14 C15 S14 -69.1(4) . . . . ?
S12 C11 C16 S15 -2.6(5) . . . . ?
S11 C11 C16 S15 175.4(2) . . . . ?
S12 C11 C16 S16 178.4(2) . . . . ?
S11 C11 C16 S16 -3.6(5) . . . . ?
S17 C17 C18 S18 2.3(6) . . . . ?
S15 C17 C18 S18 -179.8(2) . . . . ?
S17 C17 C18 S16 -174.6(2) . . . . ?
S15 C17 C18 S16 3.3(4) . . . . ?
S17 C19A C20A S18 -70.6(4) . . . . ?
C16 C11 S11 C12 179.5(3) . . . . ?
S12 C11 S11 C12 -2.4(2) . . . . ?
C13 C12 S11 C11 0.1(3) . . . . ?
S13 C12 S11 C11 179.4(2) . . . . ?
C16 C11 S12 C13 -178.7(3) . . . . ?
S11 C11 S12 C13 3.3(2) . . . . ?
C12 C13 S12 C11 -3.3(3) . . . . ?
S14 C13 S12 C11 176.1(2) . . . . ?
C13 C12 S13 C14 -10.8(4) . . . . ?
S11 C12 S13 C14 170.0(2) . . . . ?
C15 C14 S13 C12 43.3(4) . . . . ?
C12 C13 S14 C15 -19.9(4) . . . . ?
S12 C13 S14 C15 160.8(2) . . . . ?
C14 C15 S14 C13 51.9(4) . . . . ?
C11 C16 S15 C17 -171.5(3) . . . . ?
S16 C16 S15 C17 7.5(2) . . . . ?
C18 C17 S15 C16 -6.5(3) . . . . ?
S17 C17 S15 C16 171.7(2) . . . . ?
C11 C16 S16 C18 172.9(3) . . . . ?
S15 C16 S16 C18 -6.2(2) . . . . ?
C17 C18 S16 C16 1.7(3) . . . . ?
S18 C18 S16 C16 -175.7(2) . . . . ?
C18 C17 S17 C19A -16.5(5) . . . . ?
S15 C17 S17 C19A 165.6(2) . . . . ?
C20A C19A S17 C17 49.9(4) . . . . ?
C17 C18 S18 C20A -12.9(4) . . . . ?
S16 C18 S18 C20A 164.1(2) . . . . ?
C19A C20A S18 C18 46.2(4) . . . . ?
S21 C21 N21 Cu21 -69(9) . . . 2_545 ?
S22 C22 N22 Cu21 -35(64) . . . . ?
N21 Cu21 N22 C22 -1.3(15) 2 . . . ?
S21 Cu21 N22 C22 -179(100) . . . . ?
N21 C21 S21 Cu21 174(5) . . . . ?
N22 Cu21 S21 C21 -179.00(19) . . . . ?
N21 Cu21 S21 C21 3.1(2) 2 . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.147
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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_kappa-(ET)2Cu(NCS)2-200K
_database_code_depnum_ccdc_archive 'CCDC 1016177'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2Cu(NCS)2
_chemical_formula_moiety         '2(C10 H8 S8), (C2 Cu1 N2 S2)'
_chemical_formula_sum            'C22 H16 Cu1 N2 S18'
_chemical_formula_weight         949.18

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1) '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   16.2671(11)
_cell_length_b                   8.4210(5)
_cell_length_c                   13.0072(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.7150(10)
_cell_angle_gamma                90.00
_cell_volume                     1666.60(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5749
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.09

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             958
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4969
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9136
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6104
_reflns_number_gt                5648
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0412P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.051(13)
_refine_ls_number_reflns         6104
_refine_ls_number_parameters     426
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5371(2) 0.1700(4) 0.8462(3) 0.0241(8) Uani 1 1 d . . .
C2 C 0.6543(2) 0.0922(4) 0.7651(3) 0.0256(8) Uani 1 1 d . A .
C3 C 0.6936(2) 0.1997(5) 0.8436(3) 0.0265(8) Uani 1 1 d . A .
C4A C 0.8122(5) 0.0359(16) 0.7367(10) 0.043(3) Uani 0.67(2) 1 d P A 1
H4A H 0.8419 -0.0413 0.7968 0.051 Uiso 0.67(2) 1 calc PR A 1
H4B H 0.8375 0.0199 0.6776 0.051 Uiso 0.67(2) 1 calc PR A 1
C5A C 0.8350(6) 0.1987(17) 0.7812(9) 0.044(3) Uani 0.67(2) 1 d P A 1
H5A H 0.8084 0.2752 0.7195 0.053 Uiso 0.67(2) 1 calc PR A 1
H5B H 0.9002 0.2106 0.8050 0.053 Uiso 0.67(2) 1 calc PR A 1
C4B C 0.7955(13) 0.099(2) 0.6986(17) 0.034(4) Uani 0.33(2) 1 d P A 2
H4C H 0.8321 0.0412 0.6631 0.041 Uiso 0.33(2) 1 calc PR A 2
H4D H 0.7793 0.2045 0.6618 0.041 Uiso 0.33(2) 1 calc PR A 2
C5B C 0.8495(9) 0.124(3) 0.8226(19) 0.039(5) Uani 0.33(2) 1 d P A 2
H5C H 0.9094 0.1626 0.8298 0.046 Uiso 0.33(2) 1 calc PR A 2
H5D H 0.8570 0.0183 0.8603 0.046 Uiso 0.33(2) 1 calc PR A 2
C6 C 0.4643(2) 0.1711(4) 0.8751(3) 0.0247(8) Uani 1 1 d . . .
C7 C 0.3452(2) 0.2224(5) 0.9592(3) 0.0311(9) Uani 1 1 d . . .
C8 C 0.3123(2) 0.1049(5) 0.8853(3) 0.0265(8) Uani 1 1 d . . .
C9 C 0.2110(3) 0.1757(5) 1.0347(3) 0.0366(10) Uani 1 1 d . . .
H9A H 0.2392 0.0792 1.0776 0.044 Uiso 1 1 calc R . .
H9B H 0.1720 0.2231 1.0711 0.044 Uiso 1 1 calc R . .
C10 C 0.1546(2) 0.1244(5) 0.9194(3) 0.0335(9) Uani 1 1 d . . .
H10A H 0.1310 0.2214 0.8743 0.040 Uiso 1 1 calc R . .
H10B H 0.1034 0.0623 0.9234 0.040 Uiso 1 1 calc R . .
S1 S 0.54405(6) 0.04910(12) 0.74172(7) 0.0288(2) Uani 1 1 d . . .
S2 S 0.62910(5) 0.28879(12) 0.91021(7) 0.0288(2) Uani 1 1 d . . .
S3 S 0.69706(7) -0.01343(13) 0.68081(9) 0.0375(2) Uani 1 1 d . . .
S4 S 0.80336(6) 0.25766(18) 0.89151(10) 0.0501(3) Uani 1 1 d . . .
S5 S 0.44980(6) 0.29416(12) 0.97494(7) 0.0302(2) Uani 1 1 d . . .
S6 S 0.37825(6) 0.04014(11) 0.81303(7) 0.0273(2) Uani 1 1 d . . .
S7 S 0.29513(9) 0.31583(16) 1.04101(11) 0.0586(4) Uani 1 1 d . . .
S8 S 0.21185(6) 0.00566(13) 0.85073(9) 0.0343(2) Uani 1 1 d . . .
C11 C 0.5426(2) 0.4548(4) 0.6227(3) 0.0240(8) Uani 1 1 d . . .
C12 C 0.6925(2) 0.5254(4) 0.6089(3) 0.0245(8) Uani 1 1 d . . .
C13 C 0.6608(2) 0.4045(5) 0.5378(3) 0.0287(8) Uani 1 1 d . . .
C14 C 0.8504(2) 0.5046(5) 0.5750(3) 0.0317(9) Uani 1 1 d . . .
H14A H 0.9021 0.5652 0.5711 0.038 Uiso 1 1 calc R . .
H14B H 0.8734 0.4099 0.6230 0.038 Uiso 1 1 calc R . .
C15 C 0.7963(3) 0.4482(5) 0.4615(3) 0.0371(10) Uani 1 1 d . . .
H15A H 0.8363 0.3980 0.4275 0.045 Uiso 1 1 calc R . .
H15B H 0.7682 0.5424 0.4156 0.045 Uiso 1 1 calc R . .
C16 C 0.4692(2) 0.4537(4) 0.6514(3) 0.0253(8) Uani 1 1 d . . .
C17 C 0.3130(2) 0.4203(5) 0.6541(3) 0.0275(8) Uani 1 1 d . B .
C18 C 0.3517(2) 0.5321(4) 0.7319(3) 0.0267(8) Uani 1 1 d . B .
C19A C 0.1655(5) 0.4249(13) 0.7047(7) 0.036(2) Uani 0.672(15) 1 d P B 1
H19A H 0.1003 0.4094 0.6779 0.043 Uiso 0.672(15) 1 calc PR B 1
H19B H 0.1915 0.3611 0.7735 0.043 Uiso 0.672(15) 1 calc PR B 1
C20A C 0.1854(5) 0.5971(9) 0.7316(9) 0.038(2) Uani 0.672(15) 1 d P B 1
H20A H 0.1499 0.6348 0.7759 0.045 Uiso 0.672(15) 1 calc PR B 1
H20B H 0.1663 0.6591 0.6615 0.045 Uiso 0.672(15) 1 calc PR B 1
C19B C 0.1587(8) 0.509(2) 0.6842(12) 0.027(3) Uani 0.328(15) 1 d P B 2
H19C H 0.1489 0.6109 0.6416 0.032 Uiso 0.328(15) 1 calc PR B 2
H19D H 0.0998 0.4713 0.6816 0.032 Uiso 0.328(15) 1 calc PR B 2
C20B C 0.2122(8) 0.548(2) 0.8026(14) 0.035(4) Uani 0.328(15) 1 d P B 2
H20D H 0.2267 0.4477 0.8465 0.042 Uiso 0.328(15) 1 calc PR B 2
H20C H 0.1771 0.6172 0.8341 0.042 Uiso 0.328(15) 1 calc PR B 2
S11 S 0.62707(6) 0.58957(11) 0.68186(7) 0.0292(2) Uani 1 1 d . . .
S12 S 0.55722(6) 0.32978(11) 0.52481(7) 0.0282(2) Uani 1 1 d . . .
S13 S 0.79090(6) 0.62916(14) 0.63796(8) 0.0351(2) Uani 1 1 d . . .
S14 S 0.71124(8) 0.30726(15) 0.45770(10) 0.0529(3) Uani 1 1 d . . .
S15 S 0.37918(6) 0.33216(12) 0.59030(7) 0.0280(2) Uani 1 1 d . . .
S16 S 0.46019(6) 0.58010(12) 0.75281(8) 0.0306(2) Uani 1 1 d . . .
S17 S 0.20480(7) 0.35367(16) 0.60729(11) 0.0503(3) Uani 1 1 d . . .
S18 S 0.30496(7) 0.64114(15) 0.81029(9) 0.0413(3) Uani 1 1 d . . .
Cu21 Cu 0.00067(3) 0.26030(7) 0.15952(4) 0.03876(13) Uani 1 1 d . . .
C21 C -0.0122(2) -0.0752(5) 0.0458(3) 0.0320(8) Uani 1 1 d . . .
C22 C 0.0028(2) 0.4844(5) 0.3436(3) 0.0386(9) Uani 1 1 d . . .
N21 N -0.0110(2) -0.1352(5) -0.0331(3) 0.0415(8) Uani 1 1 d . . .
N22 N 0.0007(2) 0.3828(5) 0.2818(3) 0.0495(9) Uani 1 1 d . . .
S21 S -0.01465(7) -0.00310(14) 0.16227(8) 0.0406(2) Uani 1 1 d . . .
S22 S 0.00664(8) 0.62710(17) 0.42977(9) 0.0528(3) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C6 1.363(5) . ?
C1 S1 1.733(4) . ?
C1 S2 1.747(4) . ?
C2 C3 1.345(5) . ?
C2 S3 1.737(4) . ?
C2 S1 1.748(3) . ?
C3 S4 1.740(4) . ?
C3 S2 1.749(4) . ?
C4A C5A 1.484(18) . ?
C4A S3 1.802(7) . ?
C4A H4A 1.0000 . ?
C4A H4B 1.0000 . ?
C5A S4 1.758(8) . ?
C5A H5A 1.0000 . ?
C5A H5B 1.0000 . ?
C4B C5B 1.55(4) . ?
C4B S3 1.803(16) . ?
C4B H4C 1.0000 . ?
C4B H4D 1.0000 . ?
C5B S4 1.767(15) . ?
C5B H5C 1.0000 . ?
C5B H5D 1.0000 . ?
C6 S6 1.740(4) . ?
C6 S5 1.742(4) . ?
C7 C8 1.351(5) . ?
C7 S7 1.739(4) . ?
C7 S5 1.749(4) . ?
C8 S6 1.746(4) . ?
C8 S8 1.747(4) . ?
C9 C10 1.517(5) . ?
C9 S7 1.787(4) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.804(4) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11 C16 1.371(5) . ?
C11 S12 1.732(4) . ?
C11 S11 1.737(4) . ?
C12 C13 1.349(5) . ?
C12 S11 1.743(3) . ?
C12 S13 1.744(4) . ?
C13 S14 1.742(4) . ?
C13 S12 1.749(4) . ?
C14 C15 1.504(5) . ?
C14 S13 1.808(4) . ?
C14 H14A 1.0000 . ?
C14 H14B 1.0000 . ?
C15 S14 1.810(4) . ?
C15 H15A 1.0000 . ?
C15 H15B 1.0000 . ?
C16 S15 1.732(4) . ?
C16 S16 1.741(4) . ?
C17 C18 1.362(5) . ?
C17 S17 1.739(4) . ?
C17 S15 1.742(4) . ?
C18 S18 1.735(4) . ?
C18 S16 1.735(4) . ?
C19A C20A 1.500(12) . ?
C19A S17 1.717(7) . ?
C19A H19A 1.0000 . ?
C19A H19B 1.0000 . ?
C20A S18 1.887(8) . ?
C20A H20A 1.0000 . ?
C20A H20B 1.0000 . ?
C19B C20B 1.51(2) . ?
C19B S17 1.954(14) . ?
C19B H19C 1.0000 . ?
C19B H19D 1.0000 . ?
C20B S18 1.672(11) . ?
C20B H20D 1.0000 . ?
C20B H20C 1.0000 . ?
Cu21 N22 1.895(4) . ?
Cu21 N21 1.923(3) 2 ?
Cu21 S21 2.2338(12) . ?
C21 N21 1.151(5) . ?
C21 S21 1.646(4) . ?
C22 N22 1.167(6) . ?
C22 S22 1.629(5) . ?
N21 Cu21 1.923(3) 2_545 ?

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
C6 C1 S1 121.6(3) . . ?
C6 C1 S2 123.1(3) . . ?
S1 C1 S2 115.4(2) . . ?
C3 C2 S3 129.4(3) . . ?
C3 C2 S1 117.1(3) . . ?
S3 C2 S1 113.5(2) . . ?
C2 C3 S4 127.8(3) . . ?
C2 C3 S2 117.2(3) . . ?
S4 C3 S2 114.9(2) . . ?
C5A C4A S3 116.8(9) . . ?
C5A C4A H4A 108.1 . . ?
S3 C4A H4A 108.1 . . ?
C5A C4A H4B 108.1 . . ?
S3 C4A H4B 108.1 . . ?
H4A C4A H4B 107.3 . . ?
C4A C5A S4 118.4(10) . . ?
C4A C5A H5A 107.7 . . ?
S4 C5A H5A 107.7 . . ?
C4A C5A H5B 107.7 . . ?
S4 C5A H5B 107.7 . . ?
H5A C5A H5B 107.1 . . ?
C5B C4B S3 110.8(15) . . ?
C5B C4B H4C 109.5 . . ?
S3 C4B H4C 109.5 . . ?
C5B C4B H4D 109.5 . . ?
S3 C4B H4D 109.5 . . ?
H4C C4B H4D 108.1 . . ?
C4B C5B S4 115.2(15) . . ?
C4B C5B H5C 108.5 . . ?
S4 C5B H5C 108.5 . . ?
C4B C5B H5D 108.5 . . ?
S4 C5B H5D 108.5 . . ?
H5C C5B H5D 107.5 . . ?
C1 C6 S6 120.2(3) . . ?
C1 C6 S5 124.7(3) . . ?
S6 C6 S5 115.1(2) . . ?
C8 C7 S7 127.8(3) . . ?
C8 C7 S5 117.4(3) . . ?
S7 C7 S5 114.8(2) . . ?
C7 C8 S6 116.6(3) . . ?
C7 C8 S8 129.3(3) . . ?
S6 C8 S8 114.1(2) . . ?
C10 C9 S7 114.8(3) . . ?
C10 C9 H9A 108.6 . . ?
S7 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
S7 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 S8 114.2(3) . . ?
C9 C10 H10A 108.7 . . ?
S8 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
S8 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C1 S1 C2 95.09(17) . . ?
C1 S2 C3 94.64(17) . . ?
C2 S3 C4A 102.6(3) . . ?
C2 S3 C4B 100.7(6) . . ?
C4A S3 C4B 22.7(5) . . ?
C3 S4 C5A 100.8(3) . . ?
C3 S4 C5B 101.9(5) . . ?
C5A S4 C5B 26.6(5) . . ?
C6 S5 C7 95.20(17) . . ?
C6 S6 C8 95.70(17) . . ?
C7 S7 C9 100.9(2) . . ?
C8 S8 C10 101.92(19) . . ?
C16 C11 S12 123.7(3) . . ?
C16 C11 S11 120.8(3) . . ?
S12 C11 S11 115.5(2) . . ?
C13 C12 S11 116.6(3) . . ?
C13 C12 S13 128.7(3) . . ?
S11 C12 S13 114.6(2) . . ?
C12 C13 S14 128.2(3) . . ?
C12 C13 S12 117.3(3) . . ?
S14 C13 S12 114.5(2) . . ?
C15 C14 S13 114.0(3) . . ?
C15 C14 H14A 108.7 . . ?
S13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
S13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 S14 114.2(3) . . ?
C14 C15 H15A 108.7 . . ?
S14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
S14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C11 C16 S15 123.8(3) . . ?
C11 C16 S16 121.1(3) . . ?
S15 C16 S16 115.1(2) . . ?
C18 C17 S17 128.9(3) . . ?
C18 C17 S15 116.6(3) . . ?
S17 C17 S15 114.5(2) . . ?
C17 C18 S18 128.2(3) . . ?
C17 C18 S16 117.1(3) . . ?
S18 C18 S16 114.7(2) . . ?
C20A C19A S17 113.8(6) . . ?
C20A C19A H19A 108.8 . . ?
S17 C19A H19A 108.8 . . ?
C20A C19A H19B 108.8 . . ?
S17 C19A H19B 108.8 . . ?
H19A C19A H19B 107.7 . . ?
C19A C20A S18 114.4(6) . . ?
C19A C20A H20A 108.7 . . ?
S18 C20A H20A 108.7 . . ?
C19A C20A H20B 108.7 . . ?
S18 C20A H20B 108.7 . . ?
H20A C20A H20B 107.6 . . ?
C20B C19B S17 118.6(11) . . ?
C20B C19B H19C 107.7 . . ?
S17 C19B H19C 107.7 . . ?
C20B C19B H19D 107.7 . . ?
S17 C19B H19D 107.7 . . ?
H19C C19B H19D 107.1 . . ?
C19B C20B S18 110.1(13) . . ?
C19B C20B H20D 109.6 . . ?
S18 C20B H20D 109.6 . . ?
C19B C20B H20C 109.6 . . ?
S18 C20B H20C 109.6 . . ?
H20D C20B H20C 108.1 . . ?
C11 S11 C12 95.50(17) . . ?
C11 S12 C13 95.05(17) . . ?
C12 S13 C14 102.03(18) . . ?
C13 S14 C15 101.12(19) . . ?
C16 S15 C17 95.42(18) . . ?
C18 S16 C16 95.29(17) . . ?
C19A S17 C17 102.9(3) . . ?
C19A S17 C19B 22.6(4) . . ?
C17 S17 C19B 97.4(5) . . ?
C20B S18 C18 106.9(5) . . ?
C20B S18 C20A 30.7(5) . . ?
C18 S18 C20A 99.2(3) . . ?
N22 Cu21 N21 119.60(17) . 2 ?
N22 Cu21 S21 119.59(14) . . ?
N21 Cu21 S21 120.79(11) 2 . ?
N21 C21 S21 175.6(4) . . ?
N22 C22 S22 179.4(4) . . ?
C21 N21 Cu21 176.0(3) . 2_545 ?
C22 N22 Cu21 165.7(4) . . ?
C21 S21 Cu21 108.22(14) . . ?

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
S3 C2 C3 S4 -4.5(6) . . . . ?
S1 C2 C3 S4 175.5(2) . . . . ?
S3 C2 C3 S2 177.9(2) . . . . ?
S1 C2 C3 S2 -2.0(4) . . . . ?
S3 C4A C5A S4 60.8(18) . . . . ?
S3 C4B C5B S4 -71(2) . . . . ?
S1 C1 C6 S6 4.2(5) . . . . ?
S2 C1 C6 S6 -176.0(2) . . . . ?
S1 C1 C6 S5 -177.3(2) . . . . ?
S2 C1 C6 S5 2.5(5) . . . . ?
S7 C7 C8 S6 178.2(2) . . . . ?
S5 C7 C8 S6 -0.7(4) . . . . ?
S7 C7 C8 S8 -2.0(6) . . . . ?
S5 C7 C8 S8 179.2(2) . . . . ?
S7 C9 C10 S8 68.5(4) . . . . ?
C6 C1 S1 C2 -172.9(3) . . . . ?
S2 C1 S1 C2 7.2(2) . . . . ?
C3 C2 S1 C1 -3.2(3) . . . . ?
S3 C2 S1 C1 176.9(2) . . . . ?
C6 C1 S2 C3 172.1(3) . . . . ?
S1 C1 S2 C3 -8.1(2) . . . . ?
C2 C3 S2 C1 6.0(3) . . . . ?
S4 C3 S2 C1 -171.9(2) . . . . ?
C3 C2 S3 C4A 7.5(6) . . . . ?
S1 C2 S3 C4A -172.6(6) . . . . ?
C3 C2 S3 C4B -15.6(9) . . . . ?
S1 C2 S3 C4B 164.3(8) . . . . ?
C5A C4A S3 C2 -34.4(13) . . . . ?
C5A C4A S3 C4B 53(2) . . . . ?
C5B C4B S3 C2 50.6(17) . . . . ?
C5B C4B S3 C4A -46.6(18) . . . . ?
C2 C3 S4 C5A 20.5(7) . . . . ?
S2 C3 S4 C5A -161.9(6) . . . . ?
C2 C3 S4 C5B -6.5(10) . . . . ?
S2 C3 S4 C5B 171.1(9) . . . . ?
C4A C5A S4 C3 -48.6(13) . . . . ?
C4A C5A S4 C5B 46.3(16) . . . . ?
C4B C5B S4 C3 44.7(18) . . . . ?
C4B C5B S4 C5A -45.8(17) . . . . ?
C1 C6 S5 C7 179.7(3) . . . . ?
S6 C6 S5 C7 -1.7(2) . . . . ?
C8 C7 S5 C6 1.4(4) . . . . ?
S7 C7 S5 C6 -177.6(2) . . . . ?
C1 C6 S6 C8 -179.9(3) . . . . ?
S5 C6 S6 C8 1.4(2) . . . . ?
C7 C8 S6 C6 -0.5(3) . . . . ?
S8 C8 S6 C6 179.7(2) . . . . ?
C8 C7 S7 C9 18.2(4) . . . . ?
S5 C7 S7 C9 -162.9(2) . . . . ?
C10 C9 S7 C7 -50.9(3) . . . . ?
C7 C8 S8 C10 10.3(4) . . . . ?
S6 C8 S8 C10 -169.8(2) . . . . ?
C9 C10 S8 C8 -42.4(3) . . . . ?
S11 C12 C13 S14 -176.8(2) . . . . ?
S13 C12 C13 S14 3.6(6) . . . . ?
S11 C12 C13 S12 1.5(4) . . . . ?
S13 C12 C13 S12 -178.1(2) . . . . ?
S13 C14 C15 S14 -68.9(4) . . . . ?
S12 C11 C16 S15 -2.3(5) . . . . ?
S11 C11 C16 S15 175.8(2) . . . . ?
S12 C11 C16 S16 178.6(2) . . . . ?
S11 C11 C16 S16 -3.3(4) . . . . ?
S17 C17 C18 S18 1.1(6) . . . . ?
S15 C17 C18 S18 -179.9(2) . . . . ?
S17 C17 C18 S16 -175.9(2) . . . . ?
S15 C17 C18 S16 3.2(4) . . . . ?
S17 C19A C20A S18 -70.4(10) . . . . ?
S17 C19B C20B S18 67(2) . . . . ?
C16 C11 S11 C12 -179.3(3) . . . . ?
S12 C11 S11 C12 -1.1(2) . . . . ?
C13 C12 S11 C11 -0.2(3) . . . . ?
S13 C12 S11 C11 179.4(2) . . . . ?
C16 C11 S12 C13 179.9(3) . . . . ?
S11 C11 S12 C13 1.7(2) . . . . ?
C12 C13 S12 C11 -1.9(3) . . . . ?
S14 C13 S12 C11 176.7(2) . . . . ?
C13 C12 S13 C14 -13.2(4) . . . . ?
S11 C12 S13 C14 167.3(2) . . . . ?
C15 C14 S13 C12 45.2(3) . . . . ?
C12 C13 S14 C15 -17.5(4) . . . . ?
S12 C13 S14 C15 164.1(2) . . . . ?
C14 C15 S14 C13 49.7(3) . . . . ?
C11 C16 S15 C17 -171.8(3) . . . . ?
S16 C16 S15 C17 7.3(2) . . . . ?
C18 C17 S15 C16 -6.3(3) . . . . ?
S17 C17 S15 C16 172.9(2) . . . . ?
C17 C18 S16 C16 1.7(3) . . . . ?
S18 C18 S16 C16 -175.6(2) . . . . ?
C11 C16 S16 C18 173.1(3) . . . . ?
S15 C16 S16 C18 -6.0(2) . . . . ?
C20A C19A S17 C17 48.4(9) . . . . ?
C20A C19A S17 C19B -29.5(12) . . . . ?
C18 C17 S17 C19A -14.4(6) . . . . ?
S15 C17 S17 C19A 166.6(4) . . . . ?
C18 C17 S17 C19B 7.9(7) . . . . ?
S15 C17 S17 C19B -171.2(6) . . . . ?
C20B C19B S17 C19A 62.8(16) . . . . ?
C20B C19B S17 C17 -43.2(16) . . . . ?
C19B C20B S18 C18 -48.3(15) . . . . ?
C19B C20B S18 C20A 31.0(11) . . . . ?
C17 C18 S18 C20B 17.0(8) . . . . ?
S16 C18 S18 C20B -166.0(7) . . . . ?
C17 C18 S18 C20A -13.5(5) . . . . ?
S16 C18 S18 C20A 163.5(3) . . . . ?
C19A C20A S18 C20B -60.5(12) . . . . ?
C19A C20A S18 C18 47.2(7) . . . . ?
S21 C21 N21 Cu21 -77(7) . . . 2_545 ?
S22 C22 N22 Cu21 -47(49) . . . . ?
N21 Cu21 N22 C22 -0.8(14) 2 . . . ?
S21 Cu21 N22 C22 -179(100) . . . . ?
N21 C21 S21 Cu21 178(100) . . . . ?
N22 Cu21 S21 C21 179.99(19) . . . . ?
N21 Cu21 S21 C21 1.48(19) 2 . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.142
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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_kappa-(ET)2Cu(NCS)2-250K
_database_code_depnum_ccdc_archive 'CCDC 1016178'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2Cu(NCS)2
_chemical_formula_moiety         '2(C10 H8 S8), (C2 Cu1 N2 S2)'
_chemical_formula_sum            'C22 H16 Cu1 N2 S18'
_chemical_formula_weight         949.18

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1) '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   16.2426(10)
_cell_length_b                   8.4301(5)
_cell_length_c                   13.0764(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4550(10)
_cell_angle_gamma                90.00
_cell_volume                     1677.61(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    5133
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.00

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             958
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4988
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph 
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9190
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         26.99
_reflns_number_total             6161
_reflns_number_gt                5549
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0469P)²+0.0180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.049(15)
_refine_ls_number_reflns         6161
_refine_ls_number_parameters     426
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5371(3) 0.1682(5) 0.8460(3) 0.0300(9) Uani 1 1 d . . .
C2 C 0.6537(2) 0.0908(5) 0.7640(3) 0.0316(9) Uani 1 1 d . A .
C3 C 0.6933(3) 0.1987(5) 0.8418(3) 0.0315(9) Uani 1 1 d . A .
C4A C 0.8114(7) 0.036(2) 0.7337(14) 0.055(4) Uani 0.62(3) 1 d P A 1
H4A H 0.8416 -0.0435 0.7912 0.066 Uiso 0.62(3) 1 calc PR A 1
H4B H 0.8356 0.0234 0.6736 0.066 Uiso 0.62(3) 1 calc PR A 1
C5A C 0.8358(9) 0.192(2) 0.7803(14) 0.056(4) Uani 0.62(3) 1 d P A 1
H5A H 0.8125 0.2709 0.7198 0.067 Uiso 0.62(3) 1 calc PR A 1
H5B H 0.9014 0.1992 0.8060 0.067 Uiso 0.62(3) 1 calc PR A 1
C4B C 0.7941(14) 0.099(3) 0.6962(18) 0.041(4) Uani 0.38(3) 1 d P A 2
H4C H 0.8306 0.0424 0.6597 0.050 Uiso 0.38(3) 1 calc PR A 2
H4D H 0.7776 0.2047 0.6608 0.050 Uiso 0.38(3) 1 calc PR A 2
C5B C 0.8493(9) 0.121(3) 0.8218(18) 0.045(4) Uani 0.38(3) 1 d P A 2
H5C H 0.9096 0.1583 0.8295 0.053 Uiso 0.38(3) 1 calc PR A 2
H5D H 0.8555 0.0156 0.8589 0.053 Uiso 0.38(3) 1 calc PR A 2
C6 C 0.4640(2) 0.1698(5) 0.8745(3) 0.0290(9) Uani 1 1 d . . .
C7 C 0.3465(3) 0.2192(5) 0.9613(3) 0.0366(10) Uani 1 1 d . . .
C8 C 0.3131(2) 0.1038(5) 0.8874(3) 0.0306(9) Uani 1 1 d . . .
C9 C 0.2112(3) 0.1746(6) 1.0358(4) 0.0461(12) Uani 1 1 d . . .
H9A H 0.2374 0.0768 1.0778 0.055 Uiso 1 1 calc R . .
H9B H 0.1721 0.2236 1.0716 0.055 Uiso 1 1 calc R . .
C10 C 0.1552(3) 0.1265(6) 0.9207(4) 0.0412(10) Uani 1 1 d . . .
H10A H 0.1335 0.2244 0.8763 0.049 Uiso 1 1 calc R . .
H10B H 0.1027 0.0669 0.9234 0.049 Uiso 1 1 calc R . .
S1 S 0.54366(7) 0.04895(14) 0.74114(8) 0.0347(2) Uani 1 1 d . . .
S2 S 0.62902(6) 0.28702(14) 0.90877(8) 0.0348(2) Uani 1 1 d . . .
S3 S 0.69680(8) -0.01430(15) 0.67993(11) 0.0468(3) Uani 1 1 d . . .
S4 S 0.80302(7) 0.2560(2) 0.88892(11) 0.0609(4) Uani 1 1 d . . .
S5 S 0.45053(7) 0.29224(14) 0.97496(8) 0.0359(3) Uani 1 1 d . . .
S6 S 0.37794(7) 0.04110(13) 0.81312(8) 0.0336(2) Uani 1 1 d . . .
S7 S 0.29795(10) 0.31052(18) 1.04535(12) 0.0647(4) Uani 1 1 d . . .
S8 S 0.21245(7) 0.00532(15) 0.85386(10) 0.0425(3) Uani 1 1 d . . .
C11 C 0.5426(3) 0.4553(5) 0.6232(3) 0.0298(9) Uani 1 1 d . . .
C12 C 0.6919(3) 0.5264(5) 0.6071(3) 0.0308(9) Uani 1 1 d . . .
C13 C 0.6599(3) 0.4071(5) 0.5363(3) 0.0344(10) Uani 1 1 d . . .
C14 C 0.8498(3) 0.5034(6) 0.5733(3) 0.0380(10) Uani 1 1 d . . .
H14A H 0.9020 0.5628 0.5696 0.046 Uiso 1 1 calc R . .
H14B H 0.8720 0.4087 0.6211 0.046 Uiso 1 1 calc R . .
C15 C 0.7960(3) 0.4476(6) 0.4606(3) 0.0455(12) Uani 1 1 d . . .
H15A H 0.8360 0.3948 0.4278 0.055 Uiso 1 1 calc R . .
H15B H 0.7700 0.5425 0.4147 0.055 Uiso 1 1 calc R . .
C16 C 0.4693(3) 0.4547(5) 0.6521(3) 0.0291(9) Uani 1 1 d . . .
C17 C 0.3130(3) 0.4230(5) 0.6561(3) 0.0335(9) Uani 1 1 d . B .
C18 C 0.3517(3) 0.5339(5) 0.7332(3) 0.0319(9) Uani 1 1 d . B .
C19A C 0.1639(8) 0.4251(19) 0.7031(11) 0.048(3) Uani 0.558(19) 1 d P B 1
H19A H 0.0986 0.4121 0.6737 0.058 Uiso 0.558(19) 1 calc PR B 1
H19B H 0.1873 0.3596 0.7709 0.058 Uiso 0.558(19) 1 calc PR B 1
C20A C 0.1850(7) 0.5960(12) 0.7326(13) 0.043(3) Uani 0.558(19) 1 d P B 1
H20A H 0.1495 0.6321 0.7772 0.051 Uiso 0.558(19) 1 calc PR B 1
H20B H 0.1659 0.6599 0.6638 0.051 Uiso 0.558(19) 1 calc PR B 1
C19B C 0.1583(9) 0.508(2) 0.6859(12) 0.043(4) Uani 0.442(19) 1 d P B 2
H19C H 0.1475 0.6093 0.6430 0.052 Uiso 0.442(19) 1 calc PR B 2
H19D H 0.0999 0.4686 0.6843 0.052 Uiso 0.442(19) 1 calc PR B 2
C20B C 0.2115(8) 0.5478(19) 0.8016(13) 0.043(4) Uani 0.442(19) 1 d P B 2
H20D H 0.2258 0.4479 0.8455 0.052 Uiso 0.442(19) 1 calc PR B 2
H20C H 0.1761 0.6170 0.8327 0.052 Uiso 0.442(19) 1 calc PR B 2
S11 S 0.62750(7) 0.58873(13) 0.68178(8) 0.0356(3) Uani 1 1 d . . .
S12 S 0.55661(7) 0.33152(13) 0.52481(8) 0.0348(2) Uani 1 1 d . . .
S13 S 0.79028(7) 0.62948(17) 0.63523(10) 0.0428(3) Uani 1 1 d . . .
S14 S 0.70856(9) 0.31230(17) 0.45364(12) 0.0614(4) Uani 1 1 d . . .
S15 S 0.37896(6) 0.33445(13) 0.59145(8) 0.0343(2) Uani 1 1 d . . .
S16 S 0.46069(7) 0.58072(13) 0.75333(8) 0.0370(3) Uani 1 1 d . . .
S17 S 0.20523(8) 0.35579(19) 0.61090(13) 0.0632(4) Uani 1 1 d . . .
S18 S 0.30574(8) 0.64178(17) 0.81165(11) 0.0503(3) Uani 1 1 d . . .
Cu21 Cu 0.00092(3) 0.26021(9) 0.15827(4) 0.04790(16) Uani 1 1 d . . .
C21 C -0.0107(3) -0.0757(5) 0.0465(3) 0.0380(10) Uani 1 1 d . . .
C22 C 0.0023(3) 0.4828(7) 0.3409(4) 0.0464(11) Uani 1 1 d . . .
N21 N -0.0100(3) -0.1351(5) -0.0323(3) 0.0510(10) Uani 1 1 d . . .
N22 N 0.0009(3) 0.3816(6) 0.2801(4) 0.0617(11) Uani 1 1 d . . .
S21 S -0.01199(8) -0.00346(16) 0.16289(9) 0.0496(3) Uani 1 1 d . . .
S22 S 0.00546(9) 0.6258(2) 0.42600(11) 0.0638(4) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
C1 C6 1.363(6) . ?
C1 S1 1.733(4) . ?
C1 S2 1.747(4) . ?
C2 C3 1.348(6) . ?
C2 S3 1.738(4) . ?
C2 S1 1.742(4) . ?
C3 S4 1.738(4) . ?
C3 S2 1.747(4) . ?
C4A C5A 1.45(2) . ?
C4A S3 1.796(10) . ?
C4A H4A 1.0000 . ?
C4A H4B 1.0000 . ?
C5A S4 1.765(10) . ?
C5A H5A 1.0000 . ?
C5A H5B 1.0000 . ?
C4B C5B 1.58(3) . ?
C4B S3 1.793(17) . ?
C4B H4C 1.0000 . ?
C4B H4D 1.0000 . ?
C5B S4 1.759(16) . ?
C5B H5C 1.0000 . ?
C5B H5D 1.0000 . ?
C6 S6 1.730(4) . ?
C6 S5 1.744(4) . ?
C7 C8 1.344(6) . ?
C7 S7 1.740(4) . ?
C7 S5 1.748(4) . ?
C8 S6 1.746(4) . ?
C8 S8 1.748(4) . ?
C9 C10 1.516(6) . ?
C9 S7 1.787(5) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.800(4) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11 C16 1.369(5) . ?
C11 S12 1.733(4) . ?
C11 S11 1.736(4) . ?
C12 C13 1.342(6) . ?
C12 S13 1.742(4) . ?
C12 S11 1.743(4) . ?
C13 S14 1.741(4) . ?
C13 S12 1.751(4) . ?
C14 C15 1.503(6) . ?
C14 S13 1.808(4) . ?
C14 H14A 1.0000 . ?
C14 H14B 1.0000 . ?
C15 S14 1.798(5) . ?
C15 H15A 1.0000 . ?
C15 H15B 1.0000 . ?
C16 S15 1.731(4) . ?
C16 S16 1.740(4) . ?
C17 C18 1.358(6) . ?
C17 S17 1.736(4) . ?
C17 S15 1.747(4) . ?
C18 S18 1.724(4) . ?
C18 S16 1.741(4) . ?
C19A C20A 1.499(16) . ?
C19A S17 1.677(11) . ?
C19A H19A 1.0000 . ?
C19A H19B 1.0000 . ?
C20A S18 1.909(11) . ?
C20A H20A 1.0000 . ?
C20A H20B 1.0000 . ?
C19B C20B 1.49(2) . ?
C19B S17 1.929(14) . ?
C19B H19C 1.0000 . ?
C19B H19D 1.0000 . ?
C20B S18 1.687(10) . ?
C20B H20D 1.0000 . ?
C20B H20C 1.0000 . ?
Cu21 N22 1.893(5) . ?
Cu21 N21 1.920(4) 2 ?
Cu21 S21 2.2354(14) . ?
C21 N21 1.148(5) . ?
C21 S21 1.647(4) . ?
C22 N22 1.161(6) . ?
C22 S22 1.630(6) . ?
N21 Cu21 1.920(4) 2_545 ?

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
C6 C1 S1 121.5(3) . . ?
C6 C1 S2 123.3(3) . . ?
S1 C1 S2 115.2(2) . . ?
C3 C2 S3 129.0(3) . . ?
C3 C2 S1 117.1(3) . . ?
S3 C2 S1 113.8(2) . . ?
C2 C3 S4 127.9(3) . . ?
C2 C3 S2 117.1(3) . . ?
S4 C3 S2 115.0(2) . . ?
C5A C4A S3 118.3(12) . . ?
C5A C4A H4A 107.7 . . ?
S3 C4A H4A 107.7 . . ?
C5A C4A H4B 107.7 . . ?
S3 C4A H4B 107.7 . . ?
H4A C4A H4B 107.1 . . ?
C4A C5A S4 120.1(13) . . ?
C4A C5A H5A 107.3 . . ?
S4 C5A H5A 107.3 . . ?
C4A C5A H5B 107.3 . . ?
S4 C5A H5B 107.3 . . ?
H5A C5A H5B 106.9 . . ?
C5B C4B S3 110.0(15) . . ?
C5B C4B H4C 109.7 . . ?
S3 C4B H4C 109.7 . . ?
C5B C4B H4D 109.7 . . ?
S3 C4B H4D 109.7 . . ?
H4C C4B H4D 108.2 . . ?
C4B C5B S4 114.1(14) . . ?
C4B C5B H5C 108.7 . . ?
S4 C5B H5C 108.7 . . ?
C4B C5B H5D 108.7 . . ?
S4 C5B H5D 108.7 . . ?
H5C C5B H5D 107.6 . . ?
C1 C6 S6 120.5(3) . . ?
C1 C6 S5 124.3(3) . . ?
S6 C6 S5 115.3(2) . . ?
C8 C7 S7 128.0(3) . . ?
C8 C7 S5 117.5(3) . . ?
S7 C7 S5 114.5(2) . . ?
C7 C8 S6 116.7(3) . . ?
C7 C8 S8 129.2(3) . . ?
S6 C8 S8 114.2(2) . . ?
C10 C9 S7 115.2(3) . . ?
C10 C9 H9A 108.5 . . ?
S7 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
S7 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 S8 113.7(3) . . ?
C9 C10 H10A 108.8 . . ?
S8 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
S8 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C1 S1 C2 95.17(19) . . ?
C1 S2 C3 94.73(19) . . ?
C2 S3 C4B 100.8(6) . . ?
C2 S3 C4A 102.9(4) . . ?
C4B S3 C4A 22.7(4) . . ?
C3 S4 C5B 102.0(6) . . ?
C3 S4 C5A 101.0(4) . . ?
C5B S4 C5A 25.8(4) . . ?
C6 S5 C7 94.95(19) . . ?
C6 S6 C8 95.67(19) . . ?
C7 S7 C9 101.1(2) . . ?
C8 S8 C10 101.8(2) . . ?
C16 C11 S12 123.7(3) . . ?
C16 C11 S11 120.9(3) . . ?
S12 C11 S11 115.3(2) . . ?
C13 C12 S13 128.7(3) . . ?
C13 C12 S11 116.7(3) . . ?
S13 C12 S11 114.6(2) . . ?
C12 C13 S14 128.4(3) . . ?
C12 C13 S12 117.4(3) . . ?
S14 C13 S12 114.1(2) . . ?
C15 C14 S13 113.9(3) . . ?
C15 C14 H14A 108.8 . . ?
S13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
S13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 S14 115.2(3) . . ?
C14 C15 H15A 108.5 . . ?
S14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
S14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C11 C16 S15 123.7(3) . . ?
C11 C16 S16 121.1(3) . . ?
S15 C16 S16 115.2(2) . . ?
C18 C17 S17 128.9(3) . . ?
C18 C17 S15 116.8(3) . . ?
S17 C17 S15 114.3(2) . . ?
C17 C18 S18 128.4(3) . . ?
C17 C18 S16 116.8(3) . . ?
S18 C18 S16 114.8(2) . . ?
C20A C19A S17 114.0(9) . . ?
C20A C19A H19A 108.8 . . ?
S17 C19A H19A 108.8 . . ?
C20A C19A H19B 108.8 . . ?
S17 C19A H19B 108.8 . . ?
H19A C19A H19B 107.7 . . ?
C19A C20A S18 115.6(9) . . ?
C19A C20A H20A 108.4 . . ?
S18 C20A H20A 108.4 . . ?
C19A C20A H20B 108.4 . . ?
S18 C20A H20B 108.4 . . ?
H20A C20A H20B 107.4 . . ?
C20B C19B S17 118.1(11) . . ?
C20B C19B H19C 107.8 . . ?
S17 C19B H19C 107.8 . . ?
C20B C19B H19D 107.8 . . ?
S17 C19B H19D 107.8 . . ?
H19C C19B H19D 107.1 . . ?
C19B C20B S18 111.8(12) . . ?
C19B C20B H20D 109.3 . . ?
S18 C20B H20D 109.3 . . ?
C19B C20B H20C 109.3 . . ?
S18 C20B H20C 109.3 . . ?
H20D C20B H20C 107.9 . . ?
C11 S11 C12 95.6(2) . . ?
C11 S12 C13 95.01(19) . . ?
C12 S13 C14 101.9(2) . . ?
C13 S14 C15 101.5(2) . . ?
C16 S15 C17 95.3(2) . . ?
C16 S16 C18 95.39(19) . . ?
C19A S17 C17 104.5(4) . . ?
C19A S17 C19B 22.1(5) . . ?
C17 S17 C19B 98.0(5) . . ?
C20B S18 C18 106.0(4) . . ?
C20B S18 C20A 29.7(4) . . ?
C18 S18 C20A 98.5(4) . . ?
N22 Cu21 N21 119.8(2) . 2 ?
N22 Cu21 S21 119.14(16) . . ?
N21 Cu21 S21 121.08(13) 2 . ?
N21 C21 S21 175.9(4) . . ?
N22 C22 S22 179.3(5) . . ?
C21 N21 Cu21 176.1(4) . 2_545 ?
C22 N22 Cu21 165.3(5) . . ?
C21 S21 Cu21 108.14(16) . . ?

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
S3 C2 C3 S4 -5.0(6) . . . . ?
S1 C2 C3 S4 175.7(3) . . . . ?
S3 C2 C3 S2 178.1(3) . . . . ?
S1 C2 C3 S2 -1.3(5) . . . . ?
S3 C4A C5A S4 57(3) . . . . ?
S3 C4B C5B S4 -73(2) . . . . ?
S1 C1 C6 S6 4.8(5) . . . . ?
S2 C1 C6 S6 -176.6(2) . . . . ?
S1 C1 C6 S5 -177.2(2) . . . . ?
S2 C1 C6 S5 1.4(5) . . . . ?
S7 C7 C8 S6 178.3(3) . . . . ?
S5 C7 C8 S6 -0.3(5) . . . . ?
S7 C7 C8 S8 -1.6(7) . . . . ?
S5 C7 C8 S8 179.8(3) . . . . ?
S7 C9 C10 S8 68.6(4) . . . . ?
C6 C1 S1 C2 -173.3(4) . . . . ?
S2 C1 S1 C2 8.0(3) . . . . ?
C3 C2 S1 C1 -4.0(4) . . . . ?
S3 C2 S1 C1 176.5(2) . . . . ?
C6 C1 S2 C3 172.8(4) . . . . ?
S1 C1 S2 C3 -8.5(3) . . . . ?
C2 C3 S2 C1 5.8(4) . . . . ?
S4 C3 S2 C1 -171.5(3) . . . . ?
C3 C2 S3 C4B -15.9(9) . . . . ?
S1 C2 S3 C4B 163.4(8) . . . . ?
C3 C2 S3 C4A 7.2(8) . . . . ?
S1 C2 S3 C4A -173.4(8) . . . . ?
C5B C4B S3 C2 51.6(17) . . . . ?
C5B C4B S3 C4A -46(2) . . . . ?
C5A C4A S3 C2 -32(2) . . . . ?
C5A C4A S3 C4B 55(3) . . . . ?
C2 C3 S4 C5B -7.0(9) . . . . ?
S2 C3 S4 C5B 170.0(9) . . . . ?
C2 C3 S4 C5A 19.4(9) . . . . ?
S2 C3 S4 C5A -163.6(8) . . . . ?
C4B C5B S4 C3 45.6(18) . . . . ?
C4B C5B S4 C5A -44.8(15) . . . . ?
C4A C5A S4 C3 -46(2) . . . . ?
C4A C5A S4 C5B 49.2(19) . . . . ?
C1 C6 S5 C7 -178.9(4) . . . . ?
S6 C6 S5 C7 -0.8(3) . . . . ?
C8 C7 S5 C6 0.7(4) . . . . ?
S7 C7 S5 C6 -178.2(3) . . . . ?
C1 C6 S6 C8 178.9(3) . . . . ?
S5 C6 S6 C8 0.7(3) . . . . ?
C7 C8 S6 C6 -0.2(4) . . . . ?
S8 C8 S6 C6 179.7(2) . . . . ?
C8 C7 S7 C9 16.0(5) . . . . ?
S5 C7 S7 C9 -165.4(3) . . . . ?
C10 C9 S7 C7 -49.2(4) . . . . ?
C7 C8 S8 C10 12.2(5) . . . . ?
S6 C8 S8 C10 -167.8(2) . . . . ?
C9 C10 S8 C8 -44.2(4) . . . . ?
S13 C12 C13 S14 2.7(7) . . . . ?
S11 C12 C13 S14 -177.4(3) . . . . ?
S13 C12 C13 S12 -178.5(3) . . . . ?
S11 C12 C13 S12 1.5(5) . . . . ?
S13 C14 C15 S14 -67.7(4) . . . . ?
S12 C11 C16 S15 -2.0(5) . . . . ?
S11 C11 C16 S15 175.7(2) . . . . ?
S12 C11 C16 S16 179.0(2) . . . . ?
S11 C11 C16 S16 -3.2(5) . . . . ?
S17 C17 C18 S18 0.8(6) . . . . ?
S15 C17 C18 S18 -179.7(3) . . . . ?
S17 C17 C18 S16 -176.6(3) . . . . ?
S15 C17 C18 S16 2.9(5) . . . . ?
S17 C19A C20A S18 -67.9(15) . . . . ?
S17 C19B C20B S18 66(2) . . . . ?
C16 C11 S11 C12 -178.5(3) . . . . ?
S12 C11 S11 C12 -0.5(3) . . . . ?
C13 C12 S11 C11 -0.6(4) . . . . ?
S13 C12 S11 C11 179.4(2) . . . . ?
C16 C11 S12 C13 179.0(4) . . . . ?
S11 C11 S12 C13 1.2(3) . . . . ?
C12 C13 S12 C11 -1.6(4) . . . . ?
S14 C13 S12 C11 177.4(2) . . . . ?
C13 C12 S13 C14 -14.3(5) . . . . ?
S11 C12 S13 C14 165.7(2) . . . . ?
C15 C14 S13 C12 45.8(4) . . . . ?
C12 C13 S14 C15 -14.7(5) . . . . ?
S12 C13 S14 C15 166.4(3) . . . . ?
C14 C15 S14 C13 47.1(4) . . . . ?
C11 C16 S15 C17 -171.8(4) . . . . ?
S16 C16 S15 C17 7.1(3) . . . . ?
C18 C17 S15 C16 -6.0(4) . . . . ?
S17 C17 S15 C16 173.6(2) . . . . ?
C11 C16 S16 C18 173.1(3) . . . . ?
S15 C16 S16 C18 -5.9(3) . . . . ?
C17 C18 S16 C16 1.8(4) . . . . ?
S18 C18 S16 C16 -175.9(2) . . . . ?
C20A C19A S17 C17 45.9(13) . . . . ?
C20A C19A S17 C19B -29.4(15) . . . . ?
C18 C17 S17 C19A -13.1(8) . . . . ?
S15 C17 S17 C19A 167.3(6) . . . . ?
C18 C17 S17 C19B 8.5(7) . . . . ?
S15 C17 S17 C19B -171.1(6) . . . . ?
C20B C19B S17 C19A 66(2) . . . . ?
C20B C19B S17 C17 -42.8(16) . . . . ?
C19B C20B S18 C18 -47.4(15) . . . . ?
C19B C20B S18 C20A 31.5(11) . . . . ?
C17 C18 S18 C20B 16.0(8) . . . . ?
S16 C18 S18 C20B -166.6(7) . . . . ?
C17 C18 S18 C20A -13.4(6) . . . . ?
S16 C18 S18 C20A 164.0(5) . . . . ?
C19A C20A S18 C20B -61.2(13) . . . . ?
C19A C20A S18 C18 46.4(11) . . . . ?
S21 C21 N21 Cu21 -68(9) . . . 2_545 ?
S22 C22 N22 Cu21 -48(48) . . . . ?
N21 Cu21 N22 C22 0.2(17) 2 . . . ?
S21 Cu21 N22 C22 -178.8(15) . . . . ?
N21 C21 S21 Cu21 176(100) . . . . ?
N22 Cu21 S21 C21 179.5(2) . . . . ?
N21 Cu21 S21 C21 0.6(2) 2 . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.145
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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_kappa-(ET)2Cu(NCS)2-298K
_database_code_depnum_ccdc_archive 'CCDC 1016179'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            (ET)2Cu(NCS)2
_chemical_formula_moiety         '2(C10 H8 S8), (C2 Cu1 N2 S2)'
_chemical_formula_sum            'C22 H16 Cu1 N2 S18'
_chemical_formula_weight         949.18

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1) '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   16.2397(12)
_cell_length_b                   8.4425(6)
_cell_length_c                   13.1293(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.2760(10)
_cell_angle_gamma                90.00
_cell_volume                     1688.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4643
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.99

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             958
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5008
_exptl_absorpt_correction_T_max  0.9484
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9261
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6215
_reflns_number_gt                5347
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0680P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(18)
_refine_ls_number_reflns         6215
_refine_ls_number_parameters     426
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5370(3) 0.1677(6) 0.8457(4) 0.0348(11) Uani 1 1 d . . .
C2 C 0.6536(3) 0.0907(7) 0.7636(4) 0.0370(12) Uani 1 1 d . A .
C3 C 0.6926(3) 0.1978(6) 0.8411(4) 0.0351(11) Uani 1 1 d . A .
C4A C 0.8106(10) 0.037(3) 0.733(2) 0.066(6) Uani 0.56(3) 1 d P A 1
H4A H 0.8408 -0.0422 0.7910 0.079 Uiso 0.56(3) 1 calc PR A 1
H4B H 0.8351 0.0231 0.6736 0.079 Uiso 0.56(3) 1 calc PR A 1
C5A C 0.8346(13) 0.194(3) 0.7788(18) 0.060(5) Uani 0.56(3) 1 d P A 1
H5A H 0.8100 0.2723 0.7187 0.072 Uiso 0.56(3) 1 calc PR A 1
H5B H 0.8999 0.2029 0.8031 0.072 Uiso 0.56(3) 1 calc PR A 1
C4B C 0.7943(16) 0.099(3) 0.6968(19) 0.052(5) Uani 0.44(3) 1 d P A 2
H4C H 0.8308 0.0428 0.6604 0.062 Uiso 0.44(3) 1 calc PR A 2
H4D H 0.7774 0.2044 0.6608 0.062 Uiso 0.44(3) 1 calc PR A 2
C5B C 0.8496(10) 0.124(3) 0.819(2) 0.054(5) Uani 0.44(3) 1 d P A 2
H5C H 0.9085 0.1664 0.8239 0.065 Uiso 0.44(3) 1 calc PR A 2
H5D H 0.8588 0.0194 0.8560 0.065 Uiso 0.44(3) 1 calc PR A 2
C6 C 0.4639(3) 0.1696(6) 0.8742(4) 0.0331(11) Uani 1 1 d . . .
C7 C 0.3471(3) 0.2168(7) 0.9621(4) 0.0415(13) Uani 1 1 d . . .
C8 C 0.3138(3) 0.1037(7) 0.8880(4) 0.0365(12) Uani 1 1 d . . .
C9 C 0.2111(4) 0.1748(8) 1.0365(5) 0.0542(16) Uani 1 1 d . . .
H9A H 0.2359 0.0765 1.0784 0.065 Uiso 1 1 calc R . .
H9B H 0.1718 0.2252 1.0714 0.065 Uiso 1 1 calc R . .
C10 C 0.1560(3) 0.1279(8) 0.9213(5) 0.0488(13) Uani 1 1 d . . .
H10A H 0.1358 0.2263 0.8773 0.059 Uiso 1 1 calc R . .
H10B H 0.1027 0.0702 0.9229 0.059 Uiso 1 1 calc R . .
S1 S 0.54351(7) 0.04862(17) 0.74105(10) 0.0400(3) Uani 1 1 d . . .
S2 S 0.62882(7) 0.28572(17) 0.90806(9) 0.0403(3) Uani 1 1 d . . .
S3 S 0.69664(9) -0.0147(2) 0.67994(13) 0.0551(4) Uani 1 1 d . . .
S4 S 0.80241(9) 0.2547(3) 0.88763(14) 0.0701(5) Uani 1 1 d . . .
S5 S 0.45074(8) 0.29086(17) 0.97477(9) 0.0418(3) Uani 1 1 d . . .
S6 S 0.37766(8) 0.04167(16) 0.81324(10) 0.0392(3) Uani 1 1 d . . .
S7 S 0.29927(11) 0.3076(2) 1.04724(14) 0.0705(6) Uani 1 1 d . . .
S8 S 0.21277(8) 0.00523(19) 0.85542(12) 0.0495(4) Uani 1 1 d . . .
C11 C 0.5423(3) 0.4565(6) 0.6230(4) 0.0349(11) Uani 1 1 d . . .
C12 C 0.6919(3) 0.5266(6) 0.6067(4) 0.0333(11) Uani 1 1 d . . .
C13 C 0.6592(3) 0.4081(6) 0.5357(4) 0.0379(12) Uani 1 1 d . . .
C14 C 0.8492(3) 0.5024(7) 0.5727(4) 0.0448(13) Uani 1 1 d . . .
H14A H 0.9018 0.5608 0.5695 0.054 Uiso 1 1 calc R . .
H14B H 0.8706 0.4075 0.6200 0.054 Uiso 1 1 calc R . .
C15 C 0.7958(4) 0.4480(8) 0.4608(4) 0.0540(16) Uani 1 1 d . . .
H15A H 0.8359 0.3944 0.4285 0.065 Uiso 1 1 calc R . .
H15B H 0.7709 0.5433 0.4154 0.065 Uiso 1 1 calc R . .
C16 C 0.4691(3) 0.4559(6) 0.6522(4) 0.0337(11) Uani 1 1 d . . .
C17 C 0.3132(3) 0.4243(6) 0.6566(4) 0.0389(12) Uani 1 1 d . B .
C18 C 0.3518(3) 0.5345(6) 0.7333(4) 0.0366(12) Uani 1 1 d . B .
C19A C 0.1640(13) 0.427(3) 0.7024(17) 0.054(5) Uani 0.49(3) 1 d P B 1
H19A H 0.0987 0.4149 0.6722 0.065 Uiso 0.49(3) 1 calc PR B 1
H19B H 0.1862 0.3608 0.7695 0.065 Uiso 0.49(3) 1 calc PR B 1
C20A C 0.1854(10) 0.5975(19) 0.733(2) 0.051(5) Uani 0.49(3) 1 d P B 1
H20A H 0.1500 0.6325 0.7781 0.061 Uiso 0.49(3) 1 calc PR B 1
H20B H 0.1664 0.6626 0.6654 0.061 Uiso 0.49(3) 1 calc PR B 1
C19B C 0.1586(10) 0.509(3) 0.6861(15) 0.054(4) Uani 0.51(3) 1 d P B 2
H19C H 0.1484 0.6097 0.6437 0.065 Uiso 0.51(3) 1 calc PR B 2
H19D H 0.1000 0.4694 0.6840 0.065 Uiso 0.51(3) 1 calc PR B 2
C20B C 0.2107(9) 0.547(3) 0.8001(17) 0.057(5) Uani 0.51(3) 1 d P B 2
H20D H 0.2247 0.4462 0.8432 0.068 Uiso 0.51(3) 1 calc PR B 2
H20C H 0.1749 0.6147 0.8312 0.068 Uiso 0.51(3) 1 calc PR B 2
S11 S 0.62753(8) 0.58831(16) 0.68190(10) 0.0408(3) Uani 1 1 d . . .
S12 S 0.55618(8) 0.33304(16) 0.52508(9) 0.0406(3) Uani 1 1 d . . .
S13 S 0.78993(8) 0.6292(2) 0.63413(12) 0.0500(4) Uani 1 1 d . . .
S14 S 0.70744(11) 0.3152(2) 0.45223(14) 0.0682(5) Uani 1 1 d . . .
S15 S 0.37893(8) 0.33620(17) 0.59205(9) 0.0398(3) Uani 1 1 d . . .
S16 S 0.46066(8) 0.58081(17) 0.75327(10) 0.0429(3) Uani 1 1 d . . .
S17 S 0.20545(9) 0.3573(2) 0.61229(17) 0.0733(5) Uani 1 1 d . . .
S18 S 0.30586(10) 0.6420(2) 0.81173(14) 0.0581(4) Uani 1 1 d . . .
Cu21 Cu 0.00098(4) 0.26024(11) 0.15731(5) 0.0553(2) Uani 1 1 d . . .
C21 C -0.0098(3) -0.0762(7) 0.0467(4) 0.0436(12) Uani 1 1 d . . .
C22 C 0.0015(3) 0.4804(8) 0.3389(4) 0.0539(15) Uani 1 1 d . . .
N21 N -0.0094(3) -0.1363(7) -0.0307(4) 0.0590(13) Uani 1 1 d . . .
N22 N 0.0008(3) 0.3788(8) 0.2791(5) 0.0712(15) Uani 1 1 d . . .
S21 S -0.01074(10) -0.0033(2) 0.16268(11) 0.0578(4) Uani 1 1 d . . .
S22 S 0.00468(11) 0.6239(3) 0.42369(14) 0.0744(5) Uani 1 1 d . . .


_geom_special_details            
;
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.
 
 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
C1 C6 1.363(7) . ?
C1 S1 1.736(5) . ?
C1 S2 1.744(5) . ?
C2 C3 1.344(7) . ?
C2 S3 1.737(5) . ?
C2 S1 1.745(5) . ?
C3 S4 1.740(4) . ?
C3 S2 1.741(5) . ?
C4A C5A 1.46(3) . ?
C4A S3 1.790(14) . ?
C4A H4A 1.0000 . ?
C4A H4B 1.0000 . ?
C5A S4 1.758(14) . ?
C5A H5A 1.0000 . ?
C5A H5B 1.0000 . ?
C4B C5B 1.55(4) . ?
C4B S3 1.80(2) . ?
C4B H4C 1.0000 . ?
C4B H4D 1.0000 . ?
C5B S4 1.761(19) . ?
C5B H5C 1.0000 . ?
C5B H5D 1.0000 . ?
C6 S6 1.729(5) . ?
C6 S5 1.741(5) . ?
C7 C8 1.337(7) . ?
C7 S7 1.743(5) . ?
C7 S5 1.749(5) . ?
C8 S6 1.738(5) . ?
C8 S8 1.755(5) . ?
C9 C10 1.518(8) . ?
C9 S7 1.785(6) . ?
C9 H9A 1.0000 . ?
C9 H9B 1.0000 . ?
C10 S8 1.796(6) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11 C16 1.369(7) . ?
C11 S12 1.730(5) . ?
C11 S11 1.735(5) . ?
C12 C13 1.345(7) . ?
C12 S13 1.737(5) . ?
C12 S11 1.747(5) . ?
C13 S14 1.739(5) . ?
C13 S12 1.749(5) . ?
C14 C15 1.496(7) . ?
C14 S13 1.805(5) . ?
C14 H14A 1.0000 . ?
C14 H14B 1.0000 . ?
C15 S14 1.794(6) . ?
C15 H15A 1.0000 . ?
C15 H15B 1.0000 . ?
C16 S15 1.729(5) . ?
C16 S16 1.737(5) . ?
C17 C18 1.355(7) . ?
C17 S17 1.737(5) . ?
C17 S15 1.742(5) . ?
C18 S18 1.725(5) . ?
C18 S16 1.739(5) . ?
C19A C20A 1.50(3) . ?
C19A S17 1.659(17) . ?
C19A H19A 1.0000 . ?
C19A H19B 1.0000 . ?
C20A S18 1.906(18) . ?
C20A H20A 1.0000 . ?
C20A H20B 1.0000 . ?
C19B C20B 1.48(3) . ?
C19B S17 1.914(19) . ?
C19B H19C 1.0000 . ?
C19B H19D 1.0000 . ?
C20B S18 1.702(12) . ?
C20B H20D 1.0000 . ?
C20B H20C 1.0000 . ?
Cu21 N22 1.887(6) . ?
Cu21 N21 1.924(5) 2 ?
Cu21 S21 2.2365(18) . ?
C21 N21 1.138(7) . ?
C21 S21 1.648(6) . ?
C22 N22 1.161(8) . ?
C22 S22 1.633(7) . ?
N21 Cu21 1.924(5) 2_545 ?

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
C6 C1 S1 121.5(4) . . ?
C6 C1 S2 123.4(4) . . ?
S1 C1 S2 115.2(3) . . ?
C3 C2 S3 129.5(4) . . ?
C3 C2 S1 116.8(4) . . ?
S3 C2 S1 113.7(3) . . ?
C2 C3 S4 127.5(4) . . ?
C2 C3 S2 117.5(3) . . ?
S4 C3 S2 114.9(3) . . ?
C5A C4A S3 118.3(18) . . ?
C5A C4A H4A 107.7 . . ?
S3 C4A H4A 107.7 . . ?
C5A C4A H4B 107.7 . . ?
S3 C4A H4B 107.7 . . ?
H4A C4A H4B 107.1 . . ?
C4A C5A S4 119.2(17) . . ?
C4A C5A H5A 107.5 . . ?
S4 C5A H5A 107.5 . . ?
C4A C5A H5B 107.5 . . ?
S4 C5A H5B 107.5 . . ?
H5A C5A H5B 107.0 . . ?
C5B C4B S3 111.7(18) . . ?
C5B C4B H4C 109.3 . . ?
S3 C4B H4C 109.3 . . ?
C5B C4B H4D 109.3 . . ?
S3 C4B H4D 109.3 . . ?
H4C C4B H4D 107.9 . . ?
C4B C5B S4 114.7(16) . . ?
C4B C5B H5C 108.6 . . ?
S4 C5B H5C 108.6 . . ?
C4B C5B H5D 108.6 . . ?
S4 C5B H5D 108.6 . . ?
H5C C5B H5D 107.6 . . ?
C1 C6 S6 120.6(4) . . ?
C1 C6 S5 124.2(4) . . ?
S6 C6 S5 115.2(3) . . ?
C8 C7 S7 128.5(4) . . ?
C8 C7 S5 117.2(4) . . ?
S7 C7 S5 114.2(3) . . ?
C7 C8 S6 117.2(4) . . ?
C7 C8 S8 128.6(4) . . ?
S6 C8 S8 114.2(3) . . ?
C10 C9 S7 114.9(4) . . ?
C10 C9 H9A 108.5 . . ?
S7 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
S7 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 S8 114.0(4) . . ?
C9 C10 H10A 108.8 . . ?
S8 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
S8 C10 H10B 108.8 . . ?
H10A C10 H10B 107.6 . . ?
C1 S1 C2 95.1(2) . . ?
C3 S2 C1 94.7(2) . . ?
C2 S3 C4A 102.5(6) . . ?
C2 S3 C4B 100.3(8) . . ?
C4A S3 C4B 22.5(6) . . ?
C3 S4 C5A 101.0(6) . . ?
C3 S4 C5B 102.8(6) . . ?
C5A S4 C5B 25.2(6) . . ?
C6 S5 C7 94.9(2) . . ?
C6 S6 C8 95.5(2) . . ?
C7 S7 C9 101.3(3) . . ?
C8 S8 C10 101.6(3) . . ?
C16 C11 S12 123.7(4) . . ?
C16 C11 S11 120.9(4) . . ?
S12 C11 S11 115.3(3) . . ?
C13 C12 S13 128.9(4) . . ?
C13 C12 S11 116.3(4) . . ?
S13 C12 S11 114.8(3) . . ?
C12 C13 S14 128.1(4) . . ?
C12 C13 S12 117.5(4) . . ?
S14 C13 S12 114.4(3) . . ?
C15 C14 S13 113.8(4) . . ?
C15 C14 H14A 108.8 . . ?
S13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
S13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 S14 115.6(4) . . ?
C14 C15 H15A 108.4 . . ?
S14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
S14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C11 C16 S15 123.7(4) . . ?
C11 C16 S16 121.2(4) . . ?
S15 C16 S16 115.1(3) . . ?
C18 C17 S17 128.7(4) . . ?
C18 C17 S15 116.8(4) . . ?
S17 C17 S15 114.5(3) . . ?
C17 C18 S18 128.4(4) . . ?
C17 C18 S16 116.8(4) . . ?
S18 C18 S16 114.8(3) . . ?
C20A C19A S17 114.8(15) . . ?
C20A C19A H19A 108.6 . . ?
S17 C19A H19A 108.6 . . ?
C20A C19A H19B 108.6 . . ?
S17 C19A H19B 108.6 . . ?
H19A C19A H19B 107.6 . . ?
C19A C20A S18 115.6(15) . . ?
C19A C20A H20A 108.4 . . ?
S18 C20A H20A 108.4 . . ?
C19A C20A H20B 108.4 . . ?
S18 C20A H20B 108.4 . . ?
H20A C20A H20B 107.4 . . ?
C20B C19B S17 118.0(14) . . ?
C20B C19B H19C 107.8 . . ?
S17 C19B H19C 107.8 . . ?
C20B C19B H19D 107.8 . . ?
S17 C19B H19D 107.8 . . ?
H19C C19B H19D 107.1 . . ?
C19B C20B S18 112.1(17) . . ?
C19B C20B H20D 109.2 . . ?
S18 C20B H20D 109.2 . . ?
C19B C20B H20C 109.2 . . ?
S18 C20B H20C 109.2 . . ?
H20D C20B H20C 107.9 . . ?
C11 S11 C12 95.7(2) . . ?
C11 S12 C13 95.2(2) . . ?
C12 S13 C14 101.8(3) . . ?
C13 S14 C15 101.8(3) . . ?
C16 S15 C17 95.4(2) . . ?
C16 S16 C18 95.4(2) . . ?
C19A S17 C17 104.9(6) . . ?
C19A S17 C19B 21.7(7) . . ?
C17 S17 C19B 98.3(6) . . ?
C20B S18 C18 105.3(5) . . ?
C20B S18 C20A 29.4(5) . . ?
C18 S18 C20A 98.5(6) . . ?
N22 Cu21 N21 120.8(3) . 2 ?
N22 Cu21 S21 118.4(2) . . ?
N21 Cu21 S21 120.75(17) 2 . ?
N21 C21 S21 175.4(5) . . ?
N22 C22 S22 178.8(5) . . ?
C21 N21 Cu21 176.5(4) . 2_545 ?
C22 N22 Cu21 164.4(6) . . ?
C21 S21 Cu21 108.3(2) . . ?

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
S3 C2 C3 S4 -4.5(8) . . . . ?
S1 C2 C3 S4 175.7(3) . . . . ?
S3 C2 C3 S2 178.4(3) . . . . ?
S1 C2 C3 S2 -1.4(6) . . . . ?
S3 C4A C5A S4 58(4) . . . . ?
S3 C4B C5B S4 -71(3) . . . . ?
S1 C1 C6 S6 4.8(6) . . . . ?
S2 C1 C6 S6 -176.7(3) . . . . ?
S1 C1 C6 S5 -177.6(3) . . . . ?
S2 C1 C6 S5 0.9(7) . . . . ?
S7 C7 C8 S6 178.3(3) . . . . ?
S5 C7 C8 S6 0.5(6) . . . . ?
S7 C7 C8 S8 -2.3(8) . . . . ?
S5 C7 C8 S8 179.9(3) . . . . ?
S7 C9 C10 S8 68.6(5) . . . . ?
C6 C1 S1 C2 -173.5(4) . . . . ?
S2 C1 S1 C2 7.9(3) . . . . ?
C3 C2 S1 C1 -3.9(4) . . . . ?
S3 C2 S1 C1 176.3(3) . . . . ?
C2 C3 S2 C1 5.9(4) . . . . ?
S4 C3 S2 C1 -171.6(3) . . . . ?
C6 C1 S2 C3 173.0(5) . . . . ?
S1 C1 S2 C3 -8.4(3) . . . . ?
C3 C2 S3 C4A 6.7(12) . . . . ?
S1 C2 S3 C4A -173.5(11) . . . . ?
C3 C2 S3 C4B -16.2(10) . . . . ?
S1 C2 S3 C4B 163.6(9) . . . . ?
C5A C4A S3 C2 -33(3) . . . . ?
C5A C4A S3 C4B 54(3) . . . . ?
C5B C4B S3 C2 51(2) . . . . ?
C5B C4B S3 C4A -47(3) . . . . ?
C2 C3 S4 C5A 20.0(11) . . . . ?
S2 C3 S4 C5A -162.8(10) . . . . ?
C2 C3 S4 C5B -5.7(12) . . . . ?
S2 C3 S4 C5B 171.5(11) . . . . ?
C4A C5A S4 C3 -47(3) . . . . ?
C4A C5A S4 C5B 50(2) . . . . ?
C4B C5B S4 C3 43(2) . . . . ?
C4B C5B S4 C5A -45.6(19) . . . . ?
C1 C6 S5 C7 -178.1(5) . . . . ?
S6 C6 S5 C7 -0.4(3) . . . . ?
C8 C7 S5 C6 -0.1(5) . . . . ?
S7 C7 S5 C6 -178.2(3) . . . . ?
C1 C6 S6 C8 178.4(4) . . . . ?
S5 C6 S6 C8 0.6(3) . . . . ?
C7 C8 S6 C6 -0.7(5) . . . . ?
S8 C8 S6 C6 179.9(3) . . . . ?
C8 C7 S7 C9 15.4(6) . . . . ?
S5 C7 S7 C9 -166.8(3) . . . . ?
C10 C9 S7 C7 -47.9(5) . . . . ?
C7 C8 S8 C10 13.8(6) . . . . ?
S6 C8 S8 C10 -166.9(3) . . . . ?
C9 C10 S8 C8 -45.6(5) . . . . ?
S13 C12 C13 S14 2.6(8) . . . . ?
S11 C12 C13 S14 -177.8(3) . . . . ?
S13 C12 C13 S12 -178.4(3) . . . . ?
S11 C12 C13 S12 1.2(6) . . . . ?
S13 C14 C15 S14 -67.6(6) . . . . ?
S12 C11 C16 S15 -2.2(7) . . . . ?
S11 C11 C16 S15 176.2(3) . . . . ?
S12 C11 C16 S16 178.8(3) . . . . ?
S11 C11 C16 S16 -2.8(6) . . . . ?
S17 C17 C18 S18 0.4(8) . . . . ?
S15 C17 C18 S18 -179.7(3) . . . . ?
S17 C17 C18 S16 -176.9(3) . . . . ?
S15 C17 C18 S16 2.9(6) . . . . ?
S17 C19A C20A S18 -67(3) . . . . ?
S17 C19B C20B S18 67(3) . . . . ?
C16 C11 S11 C12 -178.6(4) . . . . ?
S12 C11 S11 C12 0.0(3) . . . . ?
C13 C12 S11 C11 -0.7(4) . . . . ?
S13 C12 S11 C11 178.9(3) . . . . ?
C16 C11 S12 C13 179.0(4) . . . . ?
S11 C11 S12 C13 0.5(3) . . . . ?
C12 C13 S12 C11 -1.1(5) . . . . ?
S14 C13 S12 C11 178.1(3) . . . . ?
C13 C12 S13 C14 -15.2(6) . . . . ?
S11 C12 S13 C14 165.2(3) . . . . ?
C15 C14 S13 C12 46.5(5) . . . . ?
C12 C13 S14 C15 -13.6(6) . . . . ?
S12 C13 S14 C15 167.4(3) . . . . ?
C14 C15 S14 C13 46.1(5) . . . . ?
C11 C16 S15 C17 -171.8(4) . . . . ?
S16 C16 S15 C17 7.3(3) . . . . ?
C18 C17 S15 C16 -6.1(5) . . . . ?
S17 C17 S15 C16 173.7(3) . . . . ?
C11 C16 S16 C18 173.0(4) . . . . ?
S15 C16 S16 C18 -6.1(3) . . . . ?
C17 C18 S16 C16 1.9(5) . . . . ?
S18 C18 S16 C16 -175.8(3) . . . . ?
C20A C19A S17 C17 45(2) . . . . ?
C20A C19A S17 C19B -30(2) . . . . ?
C18 C17 S17 C19A -12.2(11) . . . . ?
S15 C17 S17 C19A 167.9(10) . . . . ?
C18 C17 S17 C19B 8.9(9) . . . . ?
S15 C17 S17 C19B -170.9(8) . . . . ?
C20B C19B S17 C19A 66(3) . . . . ?
C20B C19B S17 C17 -43(2) . . . . ?
C19B C20B S18 C18 -47(2) . . . . ?
C19B C20B S18 C20A 32.6(15) . . . . ?
C17 C18 S18 C20B 15.7(11) . . . . ?
S16 C18 S18 C20B -166.9(9) . . . . ?
C17 C18 S18 C20A -13.5(8) . . . . ?
S16 C18 S18 C20A 163.9(7) . . . . ?
C19A C20A S18 C20B -60.4(18) . . . . ?
C19A C20A S18 C18 45.8(19) . . . . ?
S21 C21 N21 Cu21 -82(11) . . . 2_545 ?
S22 C22 N22 Cu21 -76(29) . . . . ?
N21 Cu21 N22 C22 2.3(19) 2 . . . ?
S21 Cu21 N22 C22 -176.9(18) . . . . ?
N21 C21 S21 Cu21 177(100) . . . . ?
N22 Cu21 S21 C21 179.5(3) . . . . ?
N21 Cu21 S21 C21 0.3(3) 2 . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.151
_exptl_crystal_preparation       'Magnetic properties, electronic property'
