# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

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

data_2011110602
_database_code_depnum_ccdc_archive 'CCDC 1485979'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_audit_creation_date             2014-12-26
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C6 H10 Cu2 N8 S2'
_chemical_formula_sum            'C6 H10 Cu2 N8 S2'
_chemical_formula_weight         385.42
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.3729(13)
_cell_length_b                   8.8781(6)
_cell_length_c                   10.6958(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.755(8)
_cell_angle_gamma                90.00
_cell_volume                     1325.68(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6274
_cell_measurement_theta_min      2.7140
_exptl_absorpt_coefficient_mu    3.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10557
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.72
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   46.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3518   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega    6.00   49.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3518   77.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   31.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3518   77.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00   49.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3518   77.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega  -12.00   37.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5236   77.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega   -8.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5236   77.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   61.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5236 -178.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   -2.00   92.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       21.5236   57.0000 -120.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0072810000
_diffrn_orient_matrix_UB_12      -0.0709385000
_diffrn_orient_matrix_UB_13      0.0264728000
_diffrn_orient_matrix_UB_21      0.0471451000
_diffrn_orient_matrix_UB_22      -0.0219635000
_diffrn_orient_matrix_UB_23      -0.0017110000
_diffrn_orient_matrix_UB_31      0.0175641000
_diffrn_orient_matrix_UB_32      0.0293496000
_diffrn_orient_matrix_UB_33      0.0629456000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2318
_reflns_number_total             2704
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2704
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0433P)²+1.3582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0900
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.08197(3) 0.12271(5) 0.10542(4) 0.02602(14) Uani 1 1 d . . .
Cu2 Cu 0.19668(3) 0.36399(5) -0.08703(4) 0.02699(14) Uani 1 1 d . . .
S1 S -0.14169(7) 0.10858(10) -0.41676(9) 0.0351(2) Uani 1 1 d U . .
S2 S 0.41981(9) 0.46245(18) 0.12728(13) 0.0725(5) Uani 1 1 d U . .
N1 N 0.03064(19) 0.1503(3) -0.0842(2) 0.0215(6) Uani 1 1 d . A .
N2 N -0.04570(19) 0.0837(3) -0.1620(2) 0.0220(6) Uani 1 1 d . . .
N3 N 0.0195(2) 0.2440(3) -0.2744(3) 0.0249(6) Uani 1 1 d . . .
N4 N 0.0694(2) 0.2450(3) -0.1517(2) 0.0253(6) Uani 1 1 d . A .
N5 N 0.2600(2) 0.2951(3) 0.0905(3) 0.0251(6) Uani 1 1 d . . .
N6 N 0.21655(19) 0.2032(3) 0.1585(2) 0.0233(6) Uani 1 1 d . . .
N7 N 0.2675(2) 0.1980(3) 0.2779(3) 0.0258(6) Uani 1 1 d . . .
N8 N 0.3463(2) 0.2842(3) 0.2917(3) 0.0317(7) Uani 1 1 d . . .
C1 C -0.0513(2) 0.1447(3) -0.2778(3) 0.0225(7) Uani 1 1 d . A .
C2 C -0.2395(4) 0.2352(7) -0.3703(8) 0.058(2) Uani 0.785(11) 1 d PU A 1
H2A H -0.2994 0.2234 -0.4344 0.069 Uiso 0.785(11) 1 calc PR A 1
H2B H -0.2497 0.2023 -0.2881 0.069 Uiso 0.785(11) 1 calc PR A 1
C2' C -0.2045(17) 0.262(2) -0.444(3) 0.053(3) Uani 0.215(11) 1 d PU A 2
H2'A H -0.1872 0.3058 -0.5180 0.063 Uiso 0.215(11) 1 calc PR A 2
H2'B H -0.2699 0.2264 -0.4748 0.063 Uiso 0.215(11) 1 calc PR A 2
C3 C -0.2128(5) 0.3905(8) -0.3619(8) 0.105(2) Uani 1 1 d U . .
H3AA H -0.2207 0.4311 -0.4470 0.157 Uiso 0.785(11) 1 calc PR A 1
H3AB H -0.1470 0.3998 -0.3159 0.157 Uiso 0.785(11) 1 calc PR A 1
H3AC H -0.2527 0.4449 -0.3172 0.157 Uiso 0.785(11) 1 calc PR A 1
H3BD H -0.2345 0.4769 -0.4148 0.157 Uiso 0.215(11) 1 calc PR A 2
H3BE H -0.1514 0.4116 -0.3059 0.157 Uiso 0.215(11) 1 calc PR A 2
H3BF H -0.2579 0.3675 -0.3113 0.157 Uiso 0.215(11) 1 calc PR A 2
C4 C 0.3390(2) 0.3416(4) 0.1749(4) 0.0304(8) Uani 1 1 d . . .
C5 C 0.4893(5) 0.5308(8) 0.2807(7) 0.104(2) Uani 1 1 d U . .
H5A H 0.5152 0.6283 0.2659 0.124 Uiso 1 1 calc R . .
H5B H 0.4455 0.5474 0.3356 0.124 Uiso 1 1 calc R . .
C6 C 0.5650(5) 0.4430(9) 0.3495(7) 0.109(3) Uani 1 1 d U . .
H6A H 0.6045 0.4117 0.2934 0.164 Uiso 1 1 calc R . .
H6B H 0.5400 0.3559 0.3834 0.164 Uiso 1 1 calc R . .
H6C H 0.6027 0.5011 0.4191 0.164 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.002(3) . ?
Cu1 N2 2.036(3) 3 ?
Cu1 N3 2.100(3) 4_566 ?
Cu1 N6 2.013(3) . ?
Cu2 S1 2.3146(10) 2_554 ?
Cu2 N4 2.083(3) . ?
Cu2 N5 1.996(3) . ?
Cu2 N7 2.032(3) 4_565 ?
S1 Cu2 2.3146(10) 2_544 ?
S1 C1 1.756(3) . ?
S1 C2 1.955(7) . ?
S1 C2' 1.62(2) . ?
S2 C4 1.744(4) . ?
S2 C5 1.811(7) . ?
N1 N2 1.346(4) . ?
N1 N4 1.315(4) . ?
N2 Cu1 2.036(3) 3 ?
N2 C1 1.337(4) . ?
N3 Cu1 2.100(3) 4_565 ?
N3 N4 1.338(4) . ?
N3 C1 1.340(4) . ?
N5 N6 1.342(4) . ?
N5 C4 1.337(4) . ?
N6 N7 1.313(4) . ?
N7 Cu2 2.032(3) 4_566 ?
N7 N8 1.345(4) . ?
N8 C4 1.330(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.428(9) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C2' C3 1.46(2) . ?
C3 H3AA 0.9600 . ?
C3 H3AB 0.9600 . ?
C3 H3AC 0.9600 . ?
C3 H3BD 0.9600 . ?
C3 H3BE 0.9600 . ?
C3 H3BF 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.398(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 110.63(10) . 3 ?
N1 Cu1 N3 116.31(11) . 4_566 ?
N1 Cu1 N6 109.91(11) . . ?
N2 Cu1 N3 98.54(11) 3 4_566 ?
N6 Cu1 N2 122.17(11) . 3 ?
N6 Cu1 N3 98.58(11) . 4_566 ?
N4 Cu2 S1 101.84(8) . 2_554 ?
N5 Cu2 S1 110.56(8) . 2_554 ?
N5 Cu2 N4 109.02(11) . . ?
N5 Cu2 N7 113.66(11) . 4_565 ?
N7 Cu2 S1 119.84(8) 4_565 2_554 ?
N7 Cu2 N4 100.11(11) 4_565 . ?
C1 S1 Cu2 110.10(11) . 2_544 ?
C1 S1 C2 96.5(2) . . ?
C2 S1 Cu2 105.4(2) . 2_544 ?
C2' S1 Cu2 127.7(10) . 2_544 ?
C2' S1 C1 105.5(8) . . ?
C2' S1 C2 32.7(11) . . ?
C4 S2 C5 101.8(3) . . ?
N2 N1 Cu1 128.5(2) . . ?
N4 N1 Cu1 122.1(2) . . ?
N4 N1 N2 109.4(2) . . ?
N1 N2 Cu1 116.12(19) . 3 ?
C1 N2 Cu1 132.6(2) . 3 ?
C1 N2 N1 104.8(2) . . ?
N4 N3 Cu1 112.9(2) . 4_565 ?
N4 N3 C1 104.9(2) . . ?
C1 N3 Cu1 141.9(2) . 4_565 ?
N1 N4 Cu2 126.5(2) . . ?
N1 N4 N3 109.6(2) . . ?
N3 N4 Cu2 123.6(2) . . ?
N6 N5 Cu2 122.5(2) . . ?
C4 N5 Cu2 132.0(2) . . ?
C4 N5 N6 104.6(3) . . ?
N5 N6 Cu1 127.0(2) . . ?
N7 N6 Cu1 122.6(2) . . ?
N7 N6 N5 109.0(3) . . ?
N6 N7 Cu2 116.3(2) . 4_566 ?
N6 N7 N8 110.3(3) . . ?
N8 N7 Cu2 128.8(2) . 4_566 ?
C4 N8 N7 103.8(3) . . ?
N2 C1 S1 125.4(2) . . ?
N2 C1 N3 111.3(3) . . ?
N3 C1 S1 123.2(2) . . ?
S1 C2 H2A 109.2 . . ?
S1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 S1 111.8(5) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
S1 C2' H2'A 104.2 . . ?
S1 C2' H2'B 104.2 . . ?
H2'A C2' H2'B 105.5 . . ?
C3 C2' S1 132.1(17) . . ?
C3 C2' H2'A 104.2 . . ?
C3 C2' H2'B 104.2 . . ?
C2 C3 C2' 42.8(11) . . ?
C2 C3 H3AA 109.5 . . ?
C2 C3 H3AB 109.5 . . ?
C2 C3 H3AC 109.5 . . ?
C2 C3 H3BD 133.5 . . ?
C2 C3 H3BE 115.0 . . ?
C2 C3 H3BF 67.8 . . ?
C2' C3 H3AA 74.6 . . ?
C2' C3 H3AB 99.5 . . ?
C2' C3 H3AC 146.6 . . ?
C2' C3 H3BD 109.5 . . ?
C2' C3 H3BE 109.5 . . ?
C2' C3 H3BF 109.5 . . ?
H3AA C3 H3AB 109.5 . . ?
H3AA C3 H3AC 109.5 . . ?
H3AA C3 H3BD 36.2 . . ?
H3AA C3 H3BE 113.7 . . ?
H3AA C3 H3BF 132.1 . . ?
H3AB C3 H3AC 109.5 . . ?
H3AB C3 H3BD 112.1 . . ?
H3AB C3 H3BE 10.3 . . ?
H3AB C3 H3BF 116.3 . . ?
H3AC C3 H3BD 75.1 . . ?
H3AC C3 H3BE 99.2 . . ?
H3AC C3 H3BF 42.5 . . ?
H3BD C3 H3BE 109.5 . . ?
H3BD C3 H3BF 109.5 . . ?
H3BE C3 H3BF 109.5 . . ?
N5 C4 S2 120.7(3) . . ?
N8 C4 S2 126.9(3) . . ?
N8 C4 N5 112.3(3) . . ?
S2 C5 H5A 107.6 . . ?
S2 C5 H5B 107.6 . . ?
H5A C5 H5B 107.0 . . ?
C6 C5 S2 118.9(6) . . ?
C6 C5 H5A 107.6 . . ?
C6 C5 H5B 107.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 N2 Cu1 -26.9(3) . . . 3 ?
Cu1 N1 N2 C1 177.7(2) . . . . ?
Cu1 N1 N4 Cu2 7.7(4) . . . . ?
Cu1 N1 N4 N3 -178.2(2) . . . . ?
Cu1 N2 C1 S1 34.4(5) 3 . . . ?
Cu1 N2 C1 N3 -148.4(2) 3 . . . ?
Cu1 N3 N4 Cu2 -0.8(3) 4_565 . . . ?
Cu1 N3 N4 N1 -175.0(2) 4_565 . . . ?
Cu1 N3 C1 S1 -10.7(5) 4_565 . . . ?
Cu1 N3 C1 N2 172.0(3) 4_565 . . . ?
Cu1 N6 N7 Cu2 -9.8(3) . . . 4_566 ?
Cu1 N6 N7 N8 -168.0(2) . . . . ?
Cu2 S1 C1 N2 -31.9(3) 2_544 . . . ?
Cu2 S1 C1 N3 151.2(2) 2_544 . . . ?
Cu2 S1 C2 C3 176.9(5) 2_544 . . . ?
Cu2 S1 C2' C3 114(2) 2_544 . . . ?
Cu2 N5 N6 Cu1 -2.7(4) . . . . ?
Cu2 N5 N6 N7 -169.2(2) . . . . ?
Cu2 N5 C4 S2 -12.5(5) . . . . ?
Cu2 N5 C4 N8 168.1(2) . . . . ?
Cu2 N7 N8 C4 -154.3(3) 4_566 . . . ?
S1 Cu2 N4 N1 -110.6(3) 2_554 . . . ?
S1 Cu2 N4 N3 76.1(3) 2_554 . . . ?
S1 Cu2 N5 N6 102.2(2) 2_554 . . . ?
S1 Cu2 N5 C4 -64.7(3) 2_554 . . . ?
S1 C2 C3 C2' 38.3(12) . . . . ?
S1 C2' C3 C2 -70(3) . . . . ?
N1 Cu1 N6 N5 15.8(3) . . . . ?
N1 Cu1 N6 N7 -179.3(2) . . . . ?
N1 N2 C1 S1 -176.2(2) . . . . ?
N1 N2 C1 N3 1.0(4) . . . . ?
N2 Cu1 N1 N2 25.8(3) 3 . . . ?
N2 Cu1 N1 N4 -155.8(2) 3 . . . ?
N2 Cu1 N6 N5 147.9(2) 3 . . . ?
N2 Cu1 N6 N7 -47.3(3) 3 . . . ?
N2 N1 N4 Cu2 -173.6(2) . . . . ?
N2 N1 N4 N3 0.5(4) . . . . ?
N3 Cu1 N1 N2 -85.5(3) 4_566 . . . ?
N3 Cu1 N1 N4 92.9(3) 4_566 . . . ?
N3 Cu1 N6 N5 -106.3(3) 4_566 . . . ?
N3 Cu1 N6 N7 58.5(3) 4_566 . . . ?
N4 Cu2 N5 N6 -8.9(3) . . . . ?
N4 Cu2 N5 C4 -175.8(3) . . . . ?
N4 N1 N2 Cu1 154.5(2) . . . 3 ?
N4 N1 N2 C1 -0.9(3) . . . . ?
N4 N3 C1 S1 176.5(2) . . . . ?
N4 N3 C1 N2 -0.7(4) . . . . ?
N5 Cu2 N4 N1 6.2(3) . . . . ?
N5 Cu2 N4 N3 -167.0(2) . . . . ?
N5 N6 N7 Cu2 157.4(2) . . . 4_566 ?
N5 N6 N7 N8 -0.8(4) . . . . ?
N6 Cu1 N1 N2 163.6(3) . . . . ?
N6 Cu1 N1 N4 -18.0(3) . . . . ?
N6 N5 C4 S2 178.9(3) . . . . ?
N6 N5 C4 N8 -0.5(4) . . . . ?
N6 N7 N8 C4 0.4(4) . . . . ?
N7 Cu2 N4 N1 125.7(3) 4_565 . . . ?
N7 Cu2 N4 N3 -47.5(3) 4_565 . . . ?
N7 Cu2 N5 N6 -119.6(2) 4_565 . . . ?
N7 Cu2 N5 C4 73.5(3) 4_565 . . . ?
N7 N8 C4 S2 -179.3(3) . . . . ?
N7 N8 C4 N5 0.1(4) . . . . ?
C1 S1 C2 C3 63.9(6) . . . . ?
C1 S1 C2' C3 -18(3) . . . . ?
C1 N3 N4 Cu2 174.4(2) . . . . ?
C1 N3 N4 N1 0.2(3) . . . . ?
C2 S1 C1 N2 77.2(4) . . . . ?
C2 S1 C1 N3 -99.7(4) . . . . ?
C2 S1 C2' C3 59(3) . . . . ?
C2' S1 C1 N2 109.2(13) . . . . ?
C2' S1 C1 N3 -67.7(13) . . . . ?
C2' S1 C2 C3 -44.9(15) . . . . ?
C4 S2 C5 C6 82.9(6) . . . . ?
C4 N5 N6 Cu1 167.3(2) . . . . ?
C4 N5 N6 N7 0.8(4) . . . . ?
C5 S2 C4 N5 163.8(4) . . . . ?
C5 S2 C4 N8 -16.9(5) . . . . ?

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

data_2011110808a
_database_code_depnum_ccdc_archive 'CCDC 1485981'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_audit_creation_date             2014-12-26
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C3 H5 Cu N4 S'
_chemical_formula_sum            'C3 H5 Cu N4 S'
_chemical_formula_weight         192.71
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   8.8733(6)
_cell_length_b                   6.4879(2)
_cell_length_c                   10.8539(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.551(8)
_cell_angle_gamma                90.00
_cell_volume                     601.98(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5534
_cell_measurement_theta_min      3.1323
_exptl_absorpt_coefficient_mu    3.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2629
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.70
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -82.00    7.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3518  -38.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.00  -41.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3518 -178.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega   56.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4455 -134.0000 -167.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega   50.00   94.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4455   38.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega  -12.00   38.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       21.4455   77.0000   60.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0501629000
_diffrn_orient_matrix_UB_12      0.0763380000
_diffrn_orient_matrix_UB_13      -0.0141117000
_diffrn_orient_matrix_UB_21      0.0487194000
_diffrn_orient_matrix_UB_22      -0.0782054000
_diffrn_orient_matrix_UB_23      -0.0140729000
_diffrn_orient_matrix_UB_31      -0.0446906000
_diffrn_orient_matrix_UB_32      0.0002591000
_diffrn_orient_matrix_UB_33      -0.0648073000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1019
_reflns_number_total             1223
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0248P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0675
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.51691(5) 0.91575(7) 0.84940(3) 0.02578(16) Uani 1 1 d . . .
S1 S 0.74244(10) 1.22672(13) 0.70931(7) 0.0232(2) Uani 1 1 d . . .
N1 N 0.5972(3) 0.8602(4) 0.6996(2) 0.0179(6) Uani 1 1 d . . .
N2 N 0.5576(3) 0.6983(4) 0.6189(2) 0.0187(6) Uani 1 1 d . . .
N3 N 0.6084(3) 0.7336(4) 0.5171(2) 0.0205(6) Uani 1 1 d . . .
N4 N 0.6835(3) 0.9174(4) 0.5284(2) 0.0203(6) Uani 1 1 d . . .
C1 C 0.6739(3) 0.9897(5) 0.6415(2) 0.0165(7) Uani 1 1 d . . .
C2 C 0.8521(4) 1.3135(6) 0.5988(3) 0.0311(8) Uani 1 1 d . . .
H2A H 0.7925 1.2818 0.5121 0.037 Uiso 1 1 calc R . .
H2B H 0.8643 1.4620 0.6056 0.037 Uiso 1 1 calc R . .
C3 C 1.0117(4) 1.2153(7) 0.6236(4) 0.0523(12) Uani 1 1 d . . .
H3A H 1.0634 1.2654 0.5624 0.078 Uiso 1 1 calc R . .
H3B H 1.0005 1.0683 0.6159 0.078 Uiso 1 1 calc R . .
H3C H 1.0726 1.2498 0.7083 0.078 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.5338(10) 2_646 ?
Cu1 N1 1.976(2) . ?
Cu1 N2 2.009(3) 2_656 ?
Cu1 N3 2.030(2) 4_576 ?
S1 Cu1 2.5337(10) 2_656 ?
S1 C1 1.742(3) . ?
S1 C2 1.824(3) . ?
N1 N2 1.352(3) . ?
N1 C1 1.341(4) . ?
N2 Cu1 2.009(3) 2_646 ?
N2 N3 1.321(3) . ?
N3 Cu1 2.030(2) 4_575 ?
N3 N4 1.355(3) . ?
N4 C1 1.338(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.510(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 S1 102.03(8) . 2_646 ?
N1 Cu1 N2 121.00(10) . 2_656 ?
N1 Cu1 N3 120.35(10) . 4_576 ?
N2 Cu1 S1 99.57(8) 2_656 2_646 ?
N2 Cu1 N3 110.67(9) 2_656 4_576 ?
N3 Cu1 S1 96.45(8) 4_576 2_646 ?
C1 S1 Cu1 97.49(10) . 2_656 ?
C1 S1 C2 100.47(15) . . ?
C2 S1 Cu1 107.08(12) . 2_656 ?
N2 N1 Cu1 125.87(19) . . ?
C1 N1 Cu1 127.8(2) . . ?
C1 N1 N2 105.0(2) . . ?
N1 N2 Cu1 129.68(17) . 2_646 ?
N3 N2 Cu1 120.2(2) . 2_646 ?
N3 N2 N1 108.6(2) . . ?
N2 N3 Cu1 121.6(2) . 4_575 ?
N2 N3 N4 110.3(2) . . ?
N4 N3 Cu1 124.74(17) . 4_575 ?
C1 N4 N3 103.9(2) . . ?
N1 C1 S1 121.2(2) . . ?
N4 C1 S1 126.6(2) . . ?
N4 C1 N1 112.1(3) . . ?
S1 C2 H2A 109.0 . . ?
S1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 S1 113.1(3) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 N1 -77.3(2) 2_656 . . . ?
Cu1 S1 C1 N4 100.0(3) 2_656 . . . ?
Cu1 S1 C2 C3 179.2(2) 2_656 . . . ?
Cu1 N1 N2 Cu1 -26.9(3) . . . 2_646 ?
Cu1 N1 N2 N3 167.39(19) . . . . ?
Cu1 N1 C1 S1 10.3(4) . . . . ?
Cu1 N1 C1 N4 -167.3(2) . . . . ?
Cu1 N2 N3 Cu1 33.2(3) 2_646 . . 4_575 ?
Cu1 N2 N3 N4 -166.73(19) 2_646 . . . ?
Cu1 N3 N4 C1 159.0(2) 4_575 . . . ?
S1 Cu1 N1 N2 -24.3(2) 2_646 . . . ?
S1 Cu1 N1 C1 140.8(2) 2_646 . . . ?
N1 N2 N3 Cu1 -159.55(18) . . . 4_575 ?
N1 N2 N3 N4 0.6(3) . . . . ?
N2 Cu1 N1 N2 -133.40(17) 2_656 . . . ?
N2 Cu1 N1 C1 31.8(3) 2_656 . . . ?
N2 N1 C1 S1 177.9(2) . . . . ?
N2 N1 C1 N4 0.3(3) . . . . ?
N2 N3 N4 C1 -0.4(3) . . . . ?
N3 Cu1 N1 N2 80.6(2) 4_576 . . . ?
N3 Cu1 N1 C1 -114.3(3) 4_576 . . . ?
N3 N4 C1 S1 -177.4(2) . . . . ?
N3 N4 C1 N1 0.0(3) . . . . ?
C1 S1 C2 C3 -79.6(3) . . . . ?
C1 N1 N2 Cu1 165.2(2) . . . 2_646 ?
C1 N1 N2 N3 -0.5(3) . . . . ?
C2 S1 C1 N1 173.7(2) . . . . ?
C2 S1 C1 N4 -9.0(3) . . . . ?

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

data_2011112401aaaa
_database_code_depnum_ccdc_archive 'CCDC 1485980'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_audit_creation_date             2014-12-26
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C6 H10 Cu2 N8 S2'
_chemical_formula_sum            'C6 H10 Cu2 N8 S2'
_chemical_formula_weight         385.46
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y, z+1/2'
4 'x+1/2, -y, z'

_cell_length_a                   10.8318(5)
_cell_length_b                   6.4924(3)
_cell_length_c                   17.1002(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1202.56(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5402
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6070
_cell_measurement_theta_min      3.0292
_exptl_absorpt_coefficient_mu    3.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10704
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.14
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00  -21.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -      -20.4299   70.0000  156.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   39.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       21.5236   77.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00  -13.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       21.5236  -77.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   55.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       21.5236  -77.0000  -60.0000 105

#__ type_ start__ end____ width___ exp.time_
  5 omega    2.00   93.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       21.5236   70.0000  156.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega  -43.00   55.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       21.5236  -77.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  7 omega  -52.00   26.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -      -20.4299   38.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
  8 omega  -10.00   95.00   1.0000    3.6900
omega____ theta____ kappa____ phi______ frames
    -       21.5236   38.0000   30.0000 105
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1084522000
_diffrn_orient_matrix_UB_12      0.0067528000
_diffrn_orient_matrix_UB_13      0.0013061000
_diffrn_orient_matrix_UB_21      0.0043718000
_diffrn_orient_matrix_UB_22      0.0410635000
_diffrn_orient_matrix_UB_23      -0.0322832000
_diffrn_orient_matrix_UB_31      -0.0112490000
_diffrn_orient_matrix_UB_32      -0.0505644000
_diffrn_orient_matrix_UB_33      -0.0260846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2107
_reflns_number_total             2209
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         3.314
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(9)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0861P)²+0.5836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1144
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.03204(5) 0.66677(9) 0.23354(5) 0.0244(2) Uani 1 1 d . . .
Cu2 Cu 0.22288(5) 0.16680(9) 0.24982(4) 0.0244(2) Uani 1 1 d . . .
S1 S 0.03262(10) 0.4787(2) 0.36299(10) 0.0225(4) Uani 1 1 d . . .
S2 S 0.22287(10) 0.98067(19) 0.12084(10) 0.0199(4) Uani 1 1 d . . .
N1 N -0.1353(4) 0.1669(5) 0.3344(3) 0.0174(9) Uani 1 1 d . . .
N5 N 0.3904(4) 0.6696(6) 0.1504(3) 0.0209(10) Uani 1 1 d . . .
N7 N 0.2721(3) 0.4521(7) 0.2131(3) 0.0184(9) Uani 1 1 d . . .
N8 N 0.1999(4) 0.6129(7) 0.1922(3) 0.0177(8) Uani 1 1 d . . .
N3 N -0.0148(4) -0.0511(8) 0.2717(3) 0.0200(9) Uani 1 1 d . . .
N4 N 0.0559(4) 0.1085(7) 0.2914(3) 0.0175(8) Uani 1 1 d . . .
C1 C -0.0206(4) 0.2382(8) 0.3298(3) 0.0189(10) Uani 1 1 d . . .
C4 C 0.2751(4) 0.7407(7) 0.1558(3) 0.0165(9) Uani 1 1 d . . .
N2 N -0.1292(4) -0.0157(7) 0.2997(3) 0.0187(11) Uani 1 1 d . . .
C2 C -0.1053(5) 0.5658(10) 0.4153(3) 0.0260(12) Uani 1 1 d . . .
H2A H -0.1033 0.7149 0.4191 0.031 Uiso 1 1 calc R . .
H2B H -0.1777 0.5284 0.3851 0.031 Uiso 1 1 calc R . .
C3 C -0.1179(7) 0.4757(12) 0.4977(5) 0.0416(17) Uani 1 1 d . . .
H3A H -0.1226 0.3283 0.4945 0.062 Uiso 1 1 calc R . .
H3B H -0.1916 0.5280 0.5218 0.062 Uiso 1 1 calc R . .
H3C H -0.0475 0.5143 0.5284 0.062 Uiso 1 1 calc R . .
N6 N 0.3849(4) 0.4879(6) 0.1904(3) 0.0138(10) Uani 1 1 d . . .
C5 C 0.3582(5) 1.0658(10) 0.0672(4) 0.0330(13) Uani 1 1 d . . .
H5A H 0.3520 1.2132 0.0589 0.040 Uiso 1 1 calc R . .
H5B H 0.4307 1.0410 0.0992 0.040 Uiso 1 1 calc R . .
C6 C 0.3754(7) 0.9662(13) -0.0076(6) 0.053(2) Uani 1 1 d . . .
H6A H 0.3089 1.0031 -0.0419 0.079 Uiso 1 1 calc R . .
H6B H 0.3764 0.8195 -0.0005 0.079 Uiso 1 1 calc R . .
H6C H 0.4523 1.0099 -0.0300 0.079 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 3.5297(8) 4_465 ?
Cu1 S1 2.528(2) . ?
Cu1 N8 1.981(4) . ?
Cu1 N3 2.010(5) 1_565 ?
Cu1 N6 2.023(4) 4_465 ?
Cu2 Cu1 3.5297(8) 4_565 ?
Cu2 S2 2.515(2) 1_545 ?
Cu2 N7 2.027(5) . ?
Cu2 N4 1.980(4) . ?
Cu2 N2 2.063(5) 4 ?
S1 C1 1.759(5) . ?
S1 C2 1.831(5) . ?
S2 Cu2 2.515(2) 1_565 ?
S2 C4 1.762(5) . ?
S2 C5 1.815(6) . ?
N1 C1 1.328(6) . ?
N1 N2 1.328(6) . ?
N5 C4 1.334(7) . ?
N5 N6 1.365(6) . ?
N7 N8 1.353(6) . ?
N7 N6 1.303(6) . ?
N8 C4 1.319(7) . ?
N3 Cu1 2.010(5) 1_545 ?
N3 N4 1.331(6) . ?
N3 N2 1.348(7) . ?
N4 C1 1.351(7) . ?
N2 Cu2 2.063(5) 4_455 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.531(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N6 Cu1 2.023(4) 4_565 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.446(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 Cu2 94.65(3) . 4_465 ?
N8 Cu1 Cu2 162.29(14) . 4_465 ?
N8 Cu1 S1 102.98(14) . . ?
N8 Cu1 N3 120.54(19) . 1_565 ?
N8 Cu1 N6 120.33(19) . 4_465 ?
N3 Cu1 Cu2 57.05(13) 1_565 4_465 ?
N3 Cu1 S1 99.01(14) 1_565 . ?
N3 Cu1 N6 111.86(17) 1_565 4_465 ?
N6 Cu1 Cu2 55.49(12) 4_465 4_465 ?
N6 Cu1 S1 94.67(15) 4_465 . ?
S2 Cu2 Cu1 94.47(3) 1_545 4_565 ?
N7 Cu2 Cu1 56.37(10) . 4_565 ?
N7 Cu2 S2 99.62(15) . 1_545 ?
N7 Cu2 N2 110.97(16) . 4 ?
N4 Cu2 Cu1 162.48(14) . 4_565 ?
N4 Cu2 S2 102.87(14) . 1_545 ?
N4 Cu2 N7 121.75(17) . . ?
N4 Cu2 N2 118.08(19) . 4 ?
N2 Cu2 Cu1 56.02(13) 4 4_565 ?
N2 Cu2 S2 97.70(15) 4 1_545 ?
C1 S1 Cu1 98.34(18) . . ?
C1 S1 C2 99.5(3) . . ?
C2 S1 Cu1 106.08(18) . . ?
C4 S2 Cu2 97.30(18) . 1_565 ?
C4 S2 C5 100.5(3) . . ?
C5 S2 Cu2 107.3(2) . 1_565 ?
N2 N1 C1 103.7(4) . . ?
C4 N5 N6 102.9(4) . . ?
N8 N7 Cu2 129.4(3) . . ?
N6 N7 Cu2 120.2(3) . . ?
N6 N7 N8 109.1(4) . . ?
N7 N8 Cu1 125.0(3) . . ?
C4 N8 Cu1 128.6(3) . . ?
C4 N8 N7 104.6(4) . . ?
N4 N3 Cu1 130.3(3) . 1_545 ?
N4 N3 N2 107.8(4) . . ?
N2 N3 Cu1 120.1(3) . 1_545 ?
N3 N4 Cu2 125.7(3) . . ?
N3 N4 C1 104.8(4) . . ?
C1 N4 Cu2 128.0(4) . . ?
N1 C1 S1 126.6(4) . . ?
N1 C1 N4 112.7(4) . . ?
N4 C1 S1 120.6(4) . . ?
N5 C4 S2 125.6(4) . . ?
N8 C4 S2 121.2(3) . . ?
N8 C4 N5 113.1(4) . . ?
N1 N2 Cu2 124.8(3) . 4_455 ?
N1 N2 N3 110.9(4) . . ?
N3 N2 Cu2 119.1(4) . 4_455 ?
S1 C2 H2A 108.8 . . ?
S1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 S1 113.9(4) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N5 N6 Cu1 125.3(3) . 4_565 ?
N7 N6 Cu1 122.8(4) . 4_565 ?
N7 N6 N5 110.1(4) . . ?
S2 C5 H5A 108.6 . . ?
S2 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 S2 114.5(5) . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Cu2 N7 N8 -178.5(6) 4_565 . . . ?
Cu1 Cu2 N7 N6 16.7(4) 4_565 . . . ?
Cu1 Cu2 N4 N3 -148.0(4) 4_565 . . . ?
Cu1 Cu2 N4 C1 48.4(7) 4_565 . . . ?
Cu1 S1 C1 N1 -99.6(5) . . . . ?
Cu1 S1 C1 N4 76.6(4) . . . . ?
Cu1 S1 C2 C3 -177.2(4) . . . . ?
Cu1 N8 C4 S2 -12.4(7) . . . . ?
Cu1 N8 C4 N5 166.6(4) . . . . ?
Cu1 N3 N4 Cu2 27.5(6) 1_545 . . . ?
Cu1 N3 N4 C1 -165.8(4) 1_545 . . . ?
Cu1 N3 N2 Cu2 -35.4(5) 1_545 . . 4_455 ?
Cu1 N3 N2 N1 168.9(4) 1_545 . . . ?
Cu2 Cu1 S1 C1 88.53(16) 4_465 . . . ?
Cu2 Cu1 S1 C2 -13.9(2) 4_465 . . . ?
Cu2 Cu1 N8 N7 -151.2(3) 4_465 . . . ?
Cu2 Cu1 N8 C4 46.5(8) 4_465 . . . ?
Cu2 S2 C4 N5 -101.0(5) 1_565 . . . ?
Cu2 S2 C4 N8 77.9(4) 1_565 . . . ?
Cu2 S2 C5 C6 177.4(5) 1_565 . . . ?
Cu2 N7 N8 Cu1 28.9(7) . . . . ?
Cu2 N7 N8 C4 -165.3(4) . . . . ?
Cu2 N7 N6 Cu1 -29.7(6) . . . 4_565 ?
Cu2 N7 N6 N5 164.8(4) . . . . ?
Cu2 N4 C1 S1 -10.7(6) . . . . ?
Cu2 N4 C1 N1 166.0(4) . . . . ?
S1 Cu1 N8 N7 23.2(4) . . . . ?
S1 Cu1 N8 C4 -139.1(4) . . . . ?
S2 Cu2 N7 N8 92.5(5) 1_545 . . . ?
S2 Cu2 N7 N6 -72.3(4) 1_545 . . . ?
S2 Cu2 N4 N3 23.6(4) 1_545 . . . ?
S2 Cu2 N4 C1 -140.0(4) 1_545 . . . ?
N7 Cu2 N4 N3 133.7(4) . . . . ?
N7 Cu2 N4 C1 -29.9(5) . . . . ?
N7 N8 C4 S2 -177.5(4) . . . . ?
N7 N8 C4 N5 1.5(6) . . . . ?
N8 Cu1 S1 C1 -89.8(2) . . . . ?
N8 Cu1 S1 C2 167.8(2) . . . . ?
N8 N7 N6 Cu1 162.6(4) . . . 4_565 ?
N8 N7 N6 N5 -2.9(6) . . . . ?
N3 Cu1 S1 C1 145.9(2) 1_565 . . . ?
N3 Cu1 S1 C2 43.4(2) 1_565 . . . ?
N3 Cu1 N8 N7 132.1(4) 1_565 . . . ?
N3 Cu1 N8 C4 -30.3(5) 1_565 . . . ?
N3 N4 C1 S1 -177.0(3) . . . . ?
N3 N4 C1 N1 -0.3(6) . . . . ?
N4 Cu2 N7 N8 -19.2(5) . . . . ?
N4 Cu2 N7 N6 175.9(4) . . . . ?
N4 N3 N2 Cu2 158.1(3) . . . 4_455 ?
N4 N3 N2 N1 2.4(6) . . . . ?
C1 S1 C2 C3 81.2(5) . . . . ?
C1 N1 N2 Cu2 -156.6(4) . . . 4_455 ?
C1 N1 N2 N3 -2.5(6) . . . . ?
C4 S2 C5 C6 76.3(6) . . . . ?
C4 N5 N6 Cu1 -161.5(4) . . . 4_565 ?
C4 N5 N6 N7 3.6(6) . . . . ?
N2 Cu2 N7 N8 -165.3(5) 4 . . . ?
N2 Cu2 N7 N6 29.8(4) 4 . . . ?
N2 Cu2 N4 N3 -82.5(5) 4 . . . ?
N2 Cu2 N4 C1 113.9(4) 4 . . . ?
N2 N1 C1 S1 178.1(4) . . . . ?
N2 N1 C1 N4 1.7(6) . . . . ?
N2 N3 N4 Cu2 -167.9(4) . . . . ?
N2 N3 N4 C1 -1.2(6) . . . . ?
C2 S1 C1 N1 8.4(5) . . . . ?
C2 S1 C1 N4 -175.4(4) . . . . ?
N6 Cu1 S1 C1 32.8(2) 4_465 . . . ?
N6 Cu1 S1 C2 -69.6(2) 4_465 . . . ?
N6 Cu1 N8 N7 -80.1(5) 4_465 . . . ?
N6 Cu1 N8 C4 117.5(5) 4_465 . . . ?
N6 N5 C4 S2 175.8(4) . . . . ?
N6 N5 C4 N8 -3.1(6) . . . . ?
N6 N7 N8 Cu1 -164.9(4) . . . . ?
N6 N7 N8 C4 0.9(6) . . . . ?
C5 S2 C4 N5 8.2(5) . . . . ?
C5 S2 C4 N8 -172.9(5) . . . . ?

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

data_aa
_database_code_depnum_ccdc_archive 'CCDC 1485982'
_audit_update_record             
;
2016-06-16 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_audit_creation_date             2014-12-26
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C2.3636 H3.409 Cu N4 S)'
_chemical_formula_sum            'C4.74 H6.84 Cu2 N8 S2'
_chemical_formula_weight         367.07
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'

_cell_length_a                   9.5028(3)
_cell_length_b                   10.7121(4)
_cell_length_c                   11.9937(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1220.91(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    3.813
_exptl_absorpt_correction_T_max  0.6575
_exptl_absorpt_correction_T_min  0.3659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             725
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2797
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.33
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1184
_reflns_number_total             1306
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0875
_refine_ls_restrained_S_all      1.206
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+49.3112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2028
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74296(13) 0.2500 0.39433(11) 0.0209(3) Uani 1 2 d S . .
Cu2 Cu 0.89154(13) 0.2500 0.10042(11) 0.0203(3) Uani 1 2 d S . .
S1 S 0.5807(3) 0.2500 -0.0695(2) 0.0355(8) Uani 1 2 d S . .
S2 S 0.7115(3) 0.0738(4) 0.5069(3) 0.0215(8) Uani 0.50 1 d PD . .
N1 N 0.6352(9) 0.2500 0.2460(7) 0.021(2) Uani 1 2 d SU . .
N2 N 0.6846(9) 0.2500 0.1408(7) 0.0158(18) Uani 1 2 d SU A .
N3 N 0.4548(9) 0.2500 0.1387(7) 0.022(2) Uani 1 2 d SU . .
N4 N 0.4982(9) 0.2500 0.2446(7) 0.0190(19) Uani 1 2 d SU . .
N8 N 0.5078(12) -0.1009(10) 0.5368(9) 0.013(2) Uani 0.50 1 d PU . .
C1 C 0.5714(10) 0.2500 0.0753(8) 0.0167(19) Uani 1 2 d SU A .
C2 C 0.482(2) 0.1029(19) -0.1043(16) 0.013(3) Uani 0.318(5) 1 d PU A 2
H2A H 0.5245 0.0330 -0.0656 0.016 Uiso 0.318(5) 1 calc PR A 2
H2B H 0.3853 0.1105 -0.0787 0.016 Uiso 0.318(5) 1 calc PR A 2
C3 C 0.483(3) 0.079(2) -0.2250(17) 0.022(4) Uani 0.318(5) 1 d PU A 2
H3A H 0.4591 0.1539 -0.2643 0.033 Uiso 0.318(5) 1 calc PR A 2
H3B H 0.4151 0.0151 -0.2423 0.033 Uiso 0.318(5) 1 calc PR A 2
H3C H 0.5748 0.0513 -0.2473 0.033 Uiso 0.318(5) 1 calc PR A 2
C4 C 0.5426(15) 0.0136(17) 0.5047(14) 0.028(3) Uani 0.50 1 d PU . .
C5 C 0.709(2) 0.1380(16) 0.6500(15) 0.028(3) Uani 0.364(11) 1 d PDU A 1
H5A H 0.7681 0.2117 0.6537 0.033 Uiso 0.364(11) 1 calc PR A 1
H5B H 0.6137 0.1623 0.6696 0.033 Uiso 0.364(11) 1 calc PR A 1
C6 C 0.760(3) 0.0436(19) 0.7295(10) 0.037(4) Uani 0.364(11) 1 d PDU A 1
H6A H 0.7431 -0.0383 0.7002 0.056 Uiso 0.364(11) 1 calc PR A 1
H6B H 0.7122 0.0530 0.7994 0.056 Uiso 0.364(11) 1 calc PR A 1
H6C H 0.8597 0.0546 0.7408 0.056 Uiso 0.364(11) 1 calc PR A 1
N7 N 0.4277(12) 0.0784(12) 0.4741(11) 0.018(3) Uani 0.50 1 d P . .
N5 N 0.3648(13) -0.1050(11) 0.5263(9) 0.016(3) Uani 0.50 1 d P . .
N6 N 0.3146(13) 0.0034(13) 0.4900(12) 0.022(3) Uani 0.50 1 d P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S2 2.340(4) 8_565 ?
Cu1 S2 2.340(4) . ?
Cu1 N1 2.052(9) . ?
Cu1 N3 2.052(9) 6_656 ?
Cu1 N5 2.090(12) 4_656 ?
Cu1 N5 2.090(12) 5_656 ?
Cu2 N2 2.025(8) . ?
Cu2 N4 2.117(9) 6_656 ?
Cu2 N8 2.012(11) 2_654 ?
Cu2 N8 2.012(11) 7_765 ?
Cu2 N7 2.072(13) 6_656 ?
Cu2 N7 2.072(13) 3 ?
S1 C1 1.739(10) . ?
S1 C2 1.88(2) 8_565 ?
S1 C2 1.88(2) . ?
S2 N8 2.169(12) 5_656 ?
S2 C4 1.730(15) . ?
S2 C5 1.850(19) . ?
S2 N7 2.112(13) 5_656 ?
S2 N5 0.892(12) 5_656 ?
S2 N6 0.864(14) 5_656 ?
N1 N2 1.346(12) . ?
N1 N4 1.302(12) . ?
N2 C1 1.332(12) . ?
N3 Cu1 2.052(9) 6_556 ?
N3 N4 1.336(12) . ?
N3 C1 1.344(13) . ?
N4 Cu2 2.117(9) 6_556 ?
N8 Cu2 2.012(11) 2_655 ?
N8 S2 2.169(12) 5_656 ?
N8 C4 1.16(2) 5_656 ?
N8 C4 1.33(2) . ?
N8 N7 0.672(14) 5_656 ?
N8 N5 1.365(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.47(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 N8 1.16(2) 5_656 ?
C4 C4 0.87(3) 5_656 ?
C4 N7 1.06(2) 5_656 ?
C4 N7 1.35(2) . ?
C4 N5 1.37(2) 5_656 ?
C4 N6 1.370(19) 5_656 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.474(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N7 Cu2 2.072(13) 6_556 ?
N7 S2 2.112(13) 5_656 ?
N7 N8 0.672(14) 5_656 ?
N7 C4 1.06(2) 5_656 ?
N7 N6 1.356(17) . ?
N5 Cu1 2.090(12) 5_656 ?
N5 S2 0.892(12) 5_656 ?
N5 C4 1.37(2) 5_656 ?
N5 N6 1.328(18) . ?
N6 S2 0.864(14) 5_656 ?
N6 C4 1.370(19) 5_656 ?

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
S2 Cu1 S2 107.6(2) 8_565 . ?
N1 Cu1 S2 115.87(15) . . ?
N1 Cu1 S2 115.87(15) . 8_565 ?
N1 Cu1 N5 98.6(4) . 5_656 ?
N1 Cu1 N5 98.6(4) . 4_656 ?
N3 Cu1 S2 103.69(16) 6_656 8_565 ?
N3 Cu1 S2 103.69(16) 6_656 . ?
N3 Cu1 N1 108.8(4) 6_656 . ?
N3 Cu1 N5 124.7(3) 6_656 4_656 ?
N3 Cu1 N5 124.7(3) 6_656 5_656 ?
N5 Cu1 S2 105.9(3) 5_656 8_565 ?
N5 Cu1 S2 22.3(3) 4_656 8_565 ?
N5 Cu1 S2 105.9(3) 4_656 . ?
N5 Cu1 S2 22.3(3) 5_656 . ?
N5 Cu1 N5 96.0(6) 5_656 4_656 ?
N2 Cu2 N4 104.8(3) . 6_656 ?
N2 Cu2 N7 105.3(3) . 6_656 ?
N2 Cu2 N7 105.3(3) . 3 ?
N8 Cu2 N2 123.5(3) 2_654 . ?
N8 Cu2 N2 123.5(3) 7_765 . ?
N8 Cu2 N4 96.0(3) 7_765 6_656 ?
N8 Cu2 N4 96.0(3) 2_654 6_656 ?
N8 Cu2 N8 105.1(6) 2_654 7_765 ?
N8 Cu2 N7 117.5(5) 2_654 3 ?
N8 Cu2 N7 117.5(5) 7_765 6_656 ?
N8 Cu2 N7 18.9(4) 7_765 3 ?
N8 Cu2 N7 18.9(4) 2_654 6_656 ?
N7 Cu2 N4 107.4(4) 6_656 6_656 ?
N7 Cu2 N4 107.4(4) 3 6_656 ?
N7 Cu2 N7 125.0(7) 6_656 3 ?
C1 S1 C2 101.3(6) . . ?
C1 S1 C2 101.3(6) . 8_565 ?
C2 S1 C2 113.7(12) . 8_565 ?
N8 S2 Cu1 82.8(3) 5_656 . ?
C4 S2 Cu1 114.2(6) . . ?
C4 S2 N8 32.3(7) . 5_656 ?
C4 S2 C5 98.1(9) . . ?
C4 S2 N7 29.9(7) . 5_656 ?
C5 S2 Cu1 103.7(5) . . ?
C5 S2 N8 99.3(7) . 5_656 ?
C5 S2 N7 100.3(7) . 5_656 ?
N7 S2 Cu1 139.9(4) 5_656 . ?
N7 S2 N8 61.8(4) 5_656 5_656 ?
N5 S2 Cu1 62.9(8) 5_656 . ?
N5 S2 N8 20.1(8) 5_656 5_656 ?
N5 S2 C4 51.6(10) 5_656 . ?
N5 S2 C5 105.3(10) 5_656 . ?
N5 S2 N7 80.1(8) 5_656 5_656 ?
N6 S2 Cu1 146.5(10) 5_656 . ?
N6 S2 N8 82.1(9) 5_656 5_656 ?
N6 S2 C4 51.5(10) 5_656 . ?
N6 S2 C5 108.2(11) 5_656 . ?
N6 S2 N7 22.6(9) 5_656 5_656 ?
N6 S2 N5 98.3(12) 5_656 5_656 ?
N2 N1 Cu1 129.7(7) . . ?
N4 N1 Cu1 120.6(7) . . ?
N4 N1 N2 109.7(8) . . ?
N1 N2 Cu2 124.2(6) . . ?
C1 N2 Cu2 130.0(7) . . ?
C1 N2 N1 105.7(8) . . ?
N4 N3 Cu1 119.1(7) . 6_556 ?
N4 N3 C1 106.5(8) . . ?
C1 N3 Cu1 134.4(7) . 6_556 ?
N1 N4 Cu2 117.9(7) . 6_556 ?
N1 N4 N3 108.7(8) . . ?
N3 N4 Cu2 133.4(7) . 6_556 ?
Cu2 N8 S2 130.9(6) 2_655 5_656 ?
C4 N8 Cu2 136.5(10) . 2_655 ?
C4 N8 Cu2 175.3(12) 5_656 2_655 ?
C4 N8 S2 92.6(9) . 5_656 ?
C4 N8 S2 52.6(9) 5_656 5_656 ?
C4 N8 C4 40.1(13) 5_656 . ?
C4 N8 N5 64.9(10) 5_656 . ?
C4 N8 N5 104.5(11) . . ?
N7 N8 Cu2 85.7(15) 5_656 2_655 ?
N7 N8 S2 141.4(16) 5_656 5_656 ?
N7 N8 C4 52.0(15) 5_656 . ?
N7 N8 C4 90.2(17) 5_656 5_656 ?
N7 N8 N5 154.4(19) 5_656 . ?
N5 N8 Cu2 118.9(8) . 2_655 ?
N5 N8 S2 13.0(5) . 5_656 ?
N2 C1 S1 123.2(7) . . ?
N2 C1 N3 109.4(8) . . ?
N3 C1 S1 127.4(8) . . ?
S1 C2 H2A 109.4 . . ?
S1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 S1 111.2(15) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N8 C4 S2 124.8(12) . . ?
N8 C4 S2 95.1(12) 5_656 . ?
N8 C4 N8 139.9(13) 5_656 . ?
N8 C4 N7 30.0(8) 5_656 . ?
N8 C4 N7 110.7(12) . . ?
N8 C4 N5 154.2(15) . 5_656 ?
N8 C4 N5 64.7(12) 5_656 5_656 ?
N8 C4 N6 122.3(16) 5_656 5_656 ?
N8 C4 N6 96.4(14) . 5_656 ?
C4 C4 S2 173(3) 5_656 . ?
C4 C4 N8 60(2) 5_656 . ?
C4 C4 N8 80(2) 5_656 5_656 ?
C4 C4 N7 52(2) 5_656 . ?
C4 C4 N7 88(3) 5_656 5_656 ?
C4 C4 N5 144(3) 5_656 5_656 ?
C4 C4 N6 152(3) 5_656 5_656 ?
N7 C4 S2 124.4(13) . . ?
N7 C4 S2 95.5(12) 5_656 . ?
N7 C4 N8 30.1(9) 5_656 . ?
N7 C4 N8 164.5(19) 5_656 5_656 ?
N7 C4 N7 139.8(15) 5_656 . ?
N7 C4 N5 94.5(14) . 5_656 ?
N7 C4 N5 124.2(15) 5_656 5_656 ?
N7 C4 N6 152.3(17) . 5_656 ?
N7 C4 N6 66.5(12) 5_656 5_656 ?
N5 C4 S2 30.7(6) 5_656 . ?
N5 C4 N6 58.0(10) 5_656 5_656 ?
N6 C4 S2 29.5(7) 5_656 . ?
S2 C5 H5A 109.7 . . ?
S2 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 S2 109.9(12) . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
Cu2 N7 S2 128.9(6) 6_556 5_656 ?
N8 N7 Cu2 75.5(14) 5_656 6_556 ?
N8 N7 S2 150.4(17) 5_656 5_656 ?
N8 N7 C4 59.8(15) 5_656 . ?
N8 N7 C4 97.9(18) 5_656 5_656 ?
N8 N7 N6 165(2) 5_656 . ?
C4 N7 Cu2 167.3(14) 5_656 6_556 ?
C4 N7 Cu2 135.2(10) . 6_556 ?
C4 N7 S2 54.6(10) 5_656 5_656 ?
C4 N7 S2 94.6(10) . 5_656 ?
C4 N7 C4 40.2(15) 5_656 . ?
C4 N7 N6 107.4(13) . . ?
C4 N7 N6 67.9(12) 5_656 . ?
N6 N7 Cu2 117.1(9) . 6_556 ?
N6 N7 S2 14.2(6) . 5_656 ?
S2 N5 Cu1 94.8(9) 5_656 5_656 ?
S2 N5 N8 147.0(13) 5_656 . ?
S2 N5 C4 97.7(12) 5_656 5_656 ?
S2 N5 N6 40.1(8) 5_656 . ?
N8 N5 Cu1 118.0(8) . 5_656 ?
N8 N5 C4 50.4(9) . 5_656 ?
C4 N5 Cu1 166.2(11) 5_656 5_656 ?
N6 N5 Cu1 128.5(9) . 5_656 ?
N6 N5 N8 111.1(11) . . ?
N6 N5 C4 61.1(10) . 5_656 ?
S2 N6 C4 99.0(14) 5_656 5_656 ?
S2 N6 N7 143.3(14) 5_656 . ?
S2 N6 N5 41.7(8) 5_656 . ?
N7 N6 C4 45.6(10) . 5_656 ?
N5 N6 C4 60.9(11) . 5_656 ?
N5 N6 N7 106.2(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S2 C4 N8 161.6(12) . . . . ?
Cu1 S2 C4 N8 -14.4(13) . . . 5_656 ?
Cu1 S2 C4 C4 32(25) . . . 5_656 ?
Cu1 S2 C4 N7 -21.1(17) . . . . ?
Cu1 S2 C4 N7 154.3(11) . . . 5_656 ?
Cu1 S2 C4 N5 -5.9(12) . . . 5_656 ?
Cu1 S2 C4 N6 144.1(13) . . . 5_656 ?
Cu1 S2 C5 C6 -151.6(14) . . . . ?
Cu1 N1 N2 Cu2 0.0 . . . . ?
Cu1 N1 N2 C1 180.0 . . . . ?
Cu1 N1 N4 Cu2 0.0 . . . 6_556 ?
Cu1 N1 N4 N3 180.0 . . . . ?
Cu1 N3 N4 Cu2 0.0 6_556 . . 6_556 ?
Cu1 N3 N4 N1 180.0 6_556 . . . ?
Cu1 N3 C1 S1 0.0 6_556 . . . ?
Cu1 N3 C1 N2 180.0 6_556 . . . ?
Cu1 N5 N6 S2 -38.6(13) 5_656 . . 5_656 ?
Cu1 N5 N6 C4 168.0(13) 5_656 . . 5_656 ?
Cu1 N5 N6 N7 163.2(9) 5_656 . . . ?
Cu2 N2 C1 S1 0.0 . . . . ?
Cu2 N2 C1 N3 180.0 . . . . ?
Cu2 N8 C4 S2 1(2) 2_655 . . . ?
Cu2 N8 C4 N8 175.3(19) 2_655 . . 5_656 ?
Cu2 N8 C4 C4 175.3(19) 2_655 . . 5_656 ?
Cu2 N8 C4 N7 -176.1(10) 2_655 . . . ?
Cu2 N8 C4 N7 16(2) 2_655 . . 5_656 ?
Cu2 N8 C4 N5 16(5) 2_655 . . 5_656 ?
Cu2 N8 C4 N6 10(2) 2_655 . . 5_656 ?
Cu2 N8 N5 Cu1 12.0(12) 2_655 . . 5_656 ?
Cu2 N8 N5 S2 -159.7(19) 2_655 . . 5_656 ?
Cu2 N8 N5 C4 -177.0(14) 2_655 . . 5_656 ?
Cu2 N8 N5 N6 176.0(9) 2_655 . . . ?
Cu2 N7 N6 S2 149(2) 6_556 . . 5_656 ?
Cu2 N7 N6 C4 167.2(16) 6_556 . . 5_656 ?
Cu2 N7 N6 N5 173.1(9) 6_556 . . . ?
S2 Cu1 S2 N8 86.8(3) 8_565 . . 5_656 ?
S2 Cu1 S2 C4 94.4(7) 8_565 . . . ?
S2 Cu1 S2 C5 -11.1(7) 8_565 . . . ?
S2 Cu1 S2 N7 114.0(6) 8_565 . . 5_656 ?
S2 Cu1 S2 N5 89.3(9) 8_565 . . 5_656 ?
S2 Cu1 S2 N6 150.6(16) 8_565 . . 5_656 ?
S2 Cu1 N1 N2 -116.28(15) . . . . ?
S2 Cu1 N1 N2 116.28(15) 8_565 . . . ?
S2 Cu1 N1 N4 63.72(15) . . . . ?
S2 Cu1 N1 N4 -63.72(15) 8_565 . . . ?
S2 N8 C4 S2 -177.9(12) 5_656 . . . ?
S2 N8 C4 N8 -4(2) 5_656 . . 5_656 ?
S2 N8 C4 C4 -4(2) 5_656 . . 5_656 ?
S2 N8 C4 N7 4.5(14) 5_656 . . . ?
S2 N8 C4 N7 -163(2) 5_656 . . 5_656 ?
S2 N8 C4 N5 -163(3) 5_656 . . 5_656 ?
S2 N8 C4 N6 -169.3(10) 5_656 . . 5_656 ?
S2 N8 N5 Cu1 172(3) 5_656 . . 5_656 ?
S2 N8 N5 C4 -17(2) 5_656 . . 5_656 ?
S2 N8 N5 N6 -24.3(18) 5_656 . . . ?
S2 C4 N7 Cu2 10(2) . . . 6_556 ?
S2 C4 N7 S2 177.7(11) . . . 5_656 ?
S2 C4 N7 N8 13(2) . . . 5_656 ?
S2 C4 N7 C4 173(4) . . . 5_656 ?
S2 C4 N7 N6 -176.1(12) . . . . ?
S2 N7 N6 C4 18(3) 5_656 . . 5_656 ?
S2 N7 N6 N5 24.4(19) 5_656 . . . ?
S2 N5 N6 C4 -153.4(16) 5_656 . . 5_656 ?
S2 N5 N6 N7 -158.2(17) 5_656 . . . ?
N1 Cu1 S2 N8 -44.7(4) . . . 5_656 ?
N1 Cu1 S2 C4 -37.0(7) . . . . ?
N1 Cu1 S2 C5 -142.6(7) . . . . ?
N1 Cu1 S2 N7 -17.5(7) . . . 5_656 ?
N1 Cu1 S2 N5 -42.2(9) . . . 5_656 ?
N1 Cu1 S2 N6 19.1(16) . . . 5_656 ?
N1 N2 C1 S1 180.0 . . . . ?
N1 N2 C1 N3 0.0 . . . . ?
N2 N1 N4 Cu2 180.0 . . . 6_556 ?
N2 N1 N4 N3 0.0 . . . . ?
N3 Cu1 S2 N8 -163.8(4) 6_656 . . 5_656 ?
N3 Cu1 S2 C4 -156.1(7) 6_656 . . . ?
N3 Cu1 S2 C5 98.3(7) 6_656 . . . ?
N3 Cu1 S2 N7 -136.6(6) 6_656 . . 5_656 ?
N3 Cu1 S2 N5 -161.3(9) 6_656 . . 5_656 ?
N3 Cu1 S2 N6 -100.0(16) 6_656 . . 5_656 ?
N3 Cu1 N1 N2 0.0 6_656 . . . ?
N3 Cu1 N1 N4 180.0 6_656 . . . ?
N4 Cu2 N2 N1 0.0 6_656 . . . ?
N4 Cu2 N2 C1 180.0 6_656 . . . ?
N4 N1 N2 Cu2 180.0 . . . . ?
N4 N1 N2 C1 0.0 . . . . ?
N4 N3 C1 S1 180.0 . . . . ?
N4 N3 C1 N2 0.0 . . . . ?
N8 Cu2 N2 N1 107.8(4) 2_654 . . . ?
N8 Cu2 N2 N1 -107.8(4) 7_765 . . . ?
N8 Cu2 N2 C1 72.2(4) 7_765 . . . ?
N8 Cu2 N2 C1 -72.2(4) 2_654 . . . ?
N8 S2 C4 N8 176(2) 5_656 . . . ?
N8 S2 C4 C4 47(25) 5_656 . . 5_656 ?
N8 S2 C4 N7 169(2) 5_656 . . 5_656 ?
N8 S2 C4 N7 -6.7(10) 5_656 . . . ?
N8 S2 C4 N5 8.5(12) 5_656 . . 5_656 ?
N8 S2 C4 N6 158.5(19) 5_656 . . 5_656 ?
N8 S2 C5 C6 123.5(15) 5_656 . . . ?
N8 C4 N7 Cu2 -3.0(16) 5_656 . . 6_556 ?
N8 C4 N7 Cu2 -171.9(10) . . . 6_556 ?
N8 C4 N7 S2 -4.7(14) . . . 5_656 ?
N8 C4 N7 S2 164.2(19) 5_656 . . 5_656 ?
N8 C4 N7 N8 -168.9(18) . . . 5_656 ?
N8 C4 N7 C4 -9.5(16) . . . 5_656 ?
N8 C4 N7 C4 159(3) 5_656 . . 5_656 ?
N8 C4 N7 N6 170(2) 5_656 . . . ?
N8 C4 N7 N6 1.5(18) . . . . ?
N8 N7 N6 S2 7(9) 5_656 . . 5_656 ?
N8 N7 N6 C4 25(8) 5_656 . . 5_656 ?
N8 N7 N6 N5 31(8) 5_656 . . . ?
N8 N5 N6 S2 159.6(15) . . . 5_656 ?
N8 N5 N6 C4 6.2(12) . . . 5_656 ?
N8 N5 N6 N7 1.4(15) . . . . ?
C1 S1 C2 C3 -176.6(14) . . . . ?
C1 N3 N4 Cu2 180.0 . . . 6_556 ?
C1 N3 N4 N1 0.0 . . . . ?
C2 S1 C1 N2 -121.4(6) 8_565 . . . ?
C2 S1 C1 N2 121.4(6) . . . . ?
C2 S1 C1 N3 58.6(6) 8_565 . . . ?
C2 S1 C1 N3 -58.6(6) . . . . ?
C2 S1 C2 C3 75.5(19) 8_565 . . . ?
C4 S2 C5 C6 90.9(16) . . . . ?
C4 N8 C4 S2 -174(3) 5_656 . . . ?
C4 N8 C4 N8 0.000(2) 5_656 . . 5_656 ?
C4 N8 C4 N7 -159(3) 5_656 . . 5_656 ?
C4 N8 C4 N7 8.6(14) 5_656 . . . ?
C4 N8 C4 N5 -159(6) 5_656 . . 5_656 ?
C4 N8 C4 N6 -165(3) 5_656 . . 5_656 ?
C4 N8 N5 Cu1 -171.0(13) 5_656 . . 5_656 ?
C4 N8 N5 Cu1 -164.4(10) . . . 5_656 ?
C4 N8 N5 S2 17(2) 5_656 . . 5_656 ?
C4 N8 N5 S2 24(3) . . . 5_656 ?
C4 N8 N5 C4 6.6(18) . . . 5_656 ?
C4 N8 N5 N6 -0.5(16) . . . . ?
C4 N8 N5 N6 -7.0(14) 5_656 . . . ?
C4 C4 N7 Cu2 -162(2) 5_656 . . 6_556 ?
C4 C4 N7 S2 5(2) 5_656 . . 5_656 ?
C4 C4 N7 N8 -159(3) 5_656 . . 5_656 ?
C4 C4 N7 N6 11(3) 5_656 . . . ?
C4 N7 N6 S2 -18(3) 5_656 . . 5_656 ?
C4 N7 N6 S2 -26(3) . . . 5_656 ?
C4 N7 N6 C4 -7.6(18) . . . 5_656 ?
C4 N7 N6 N5 -1.7(16) . . . . ?
C4 N7 N6 N5 5.9(15) 5_656 . . . ?
C4 N5 N6 S2 153.4(16) 5_656 . . 5_656 ?
C4 N5 N6 N7 -4.8(12) 5_656 . . . ?
C5 S2 C4 N8 -89.3(15) . . . . ?
C5 S2 C4 N8 94.7(12) . . . 5_656 ?
C5 S2 C4 C4 141(25) . . . 5_656 ?
C5 S2 C4 N7 87.9(15) . . . . ?
C5 S2 C4 N7 -96.6(13) . . . 5_656 ?
C5 S2 C4 N5 103.2(12) . . . 5_656 ?
C5 S2 C4 N6 -106.8(14) . . . 5_656 ?
N7 Cu2 N2 N1 113.1(4) 6_656 . . . ?
N7 Cu2 N2 N1 -113.1(4) 3 . . . ?
N7 Cu2 N2 C1 66.9(4) 3 . . . ?
N7 Cu2 N2 C1 -66.9(4) 6_656 . . . ?
N7 S2 C4 N8 -169(2) 5_656 . . 5_656 ?
N7 S2 C4 N8 7.3(10) 5_656 . . . ?
N7 S2 C4 C4 -122(26) 5_656 . . 5_656 ?
N7 S2 C4 N7 -175(2) 5_656 . . . ?
N7 S2 C4 N5 -160.2(19) 5_656 . . 5_656 ?
N7 S2 C4 N6 -10.2(15) 5_656 . . 5_656 ?
N7 S2 C5 C6 60.7(16) 5_656 . . . ?
N7 N8 C4 S2 -15(2) 5_656 . . . ?
N7 N8 C4 N8 159(3) 5_656 . . 5_656 ?
N7 N8 C4 C4 159(3) 5_656 . . 5_656 ?
N7 N8 C4 N7 168(2) 5_656 . . . ?
N7 N8 C4 N5 0(4) 5_656 . . 5_656 ?
N7 N8 C4 N6 -6.0(19) 5_656 . . 5_656 ?
N7 N8 N5 Cu1 174(4) 5_656 . . 5_656 ?
N7 N8 N5 S2 2(6) 5_656 . . 5_656 ?
N7 N8 N5 C4 -15(4) 5_656 . . 5_656 ?
N7 N8 N5 N6 -22(5) 5_656 . . . ?
N7 C4 N7 Cu2 -162(2) 5_656 . . 6_556 ?
N7 C4 N7 S2 5(2) 5_656 . . 5_656 ?
N7 C4 N7 N8 -159(3) 5_656 . . 5_656 ?
N7 C4 N7 C4 0.000(2) 5_656 . . 5_656 ?
N7 C4 N7 N6 11(3) 5_656 . . . ?
N5 Cu1 S2 N8 -2.5(9) 5_656 . . 5_656 ?
N5 Cu1 S2 N8 63.5(5) 4_656 . . 5_656 ?
N5 Cu1 S2 C4 5.2(10) 5_656 . . . ?
N5 Cu1 S2 C4 71.2(8) 4_656 . . . ?
N5 Cu1 S2 C5 -100.4(11) 5_656 . . . ?
N5 Cu1 S2 C5 -34.4(7) 4_656 . . . ?
N5 Cu1 S2 N7 90.7(7) 4_656 . . 5_656 ?
N5 Cu1 S2 N7 24.7(10) 5_656 . . 5_656 ?
N5 Cu1 S2 N5 66.0(9) 4_656 . . 5_656 ?
N5 Cu1 S2 N6 127.3(16) 4_656 . . 5_656 ?
N5 Cu1 S2 N6 61.3(18) 5_656 . . 5_656 ?
N5 Cu1 N1 N2 -131.2(3) 5_656 . . . ?
N5 Cu1 N1 N2 131.2(3) 4_656 . . . ?
N5 Cu1 N1 N4 -48.8(3) 4_656 . . . ?
N5 Cu1 N1 N4 48.8(3) 5_656 . . . ?
N5 S2 C4 N8 167(2) 5_656 . . . ?
N5 S2 C4 N8 -8.5(12) 5_656 . . 5_656 ?
N5 S2 C4 C4 38(25) 5_656 . . 5_656 ?
N5 S2 C4 N7 160.2(19) 5_656 . . 5_656 ?
N5 S2 C4 N7 -15.2(15) 5_656 . . . ?
N5 S2 C4 N6 150.0(18) 5_656 . . 5_656 ?
N5 S2 C5 C6 143.2(16) 5_656 . . . ?
N5 N8 C4 S2 176.9(12) . . . . ?
N5 N8 C4 N8 -9(2) . . . 5_656 ?
N5 N8 C4 C4 -9(2) . . . 5_656 ?
N5 N8 C4 N7 -0.7(17) . . . . ?
N5 N8 C4 N7 -168(2) . . . 5_656 ?
N5 N8 C4 N5 -168(3) . . . 5_656 ?
N5 N8 C4 N6 -174.5(11) . . . 5_656 ?
N5 C4 N7 Cu2 2.7(19) 5_656 . . 6_556 ?
N5 C4 N7 S2 170.0(10) 5_656 . . 5_656 ?
N5 C4 N7 N8 5.8(17) 5_656 . . 5_656 ?
N5 C4 N7 C4 165(3) 5_656 . . 5_656 ?
N5 C4 N7 N6 176.2(12) 5_656 . . . ?
N6 S2 C4 N8 -158.5(19) 5_656 . . 5_656 ?
N6 S2 C4 N8 17.5(16) 5_656 . . . ?
N6 S2 C4 C4 -112(25) 5_656 . . 5_656 ?
N6 S2 C4 N7 -165(2) 5_656 . . . ?
N6 S2 C4 N7 10.2(15) 5_656 . . 5_656 ?
N6 S2 C4 N5 -150.0(18) 5_656 . . 5_656 ?
N6 S2 C5 C6 38.9(19) 5_656 . . . ?
N6 C4 N7 Cu2 -5(4) 5_656 . . 6_556 ?
N6 C4 N7 S2 162(3) 5_656 . . 5_656 ?
N6 C4 N7 N8 -2(4) 5_656 . . 5_656 ?
N6 C4 N7 C4 157(5) 5_656 . . 5_656 ?
N6 C4 N7 N6 168(3) 5_656 . . . ?

