# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_C1
_database_code_depnum_ccdc_archive 'CCDC 1427905'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            CuClTAA3BP
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H9 Cl Cu N2 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         252.21

_chemical_melting_point          ?

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

_cell_length_a                   8.127(3)
_cell_length_b                   15.764(11)
_cell_length_c                   8.041(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.816(9)
_cell_angle_gamma                90
_cell_volume                     956.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2637
_cell_measurement_theta_min      2.6094
_cell_measurement_theta_max      27.7688
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             508

_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            7463
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_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.
;

_reflns_number_total             1698
_reflns_number_gt                1375
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0674
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_number_reflns         1698
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0319P)²+0.5895P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.52464(5) 0.75608(2) 0.12519(5) 0.04710(15) Uani d . 1 . .
Cl Cl1 0.66461(10) 0.88389(4) 0.26131(9) 0.0476(2) Uani d . 1 . .
C C1 0.2742(3) 0.86081(15) -0.2216(3) 0.0307(6) Uani d . 1 . .
C C2 0.1332(4) 0.88150(19) -0.4012(4) 0.0476(7) Uani d . 1 . .
H H2A 0.0182 0.8736 -0.3956 0.071 Uiso calc R 1 . .
H H2B 0.1457 0.8447 -0.4909 0.071 Uiso calc R 1 . .
H H2C 0.1459 0.9394 -0.4314 0.071 Uiso calc R 1 . .
C C3 0.6743(4) 0.57942(16) 0.2028(4) 0.0405(7) Uani d . 1 . .
H H3 0.576 0.5648 0.1023 0.049 Uiso calc R 1 . .
C C4 0.7865(4) 0.51487(16) 0.2966(3) 0.0387(6) Uani d . 1 . .
H H4 0.7613 0.4589 0.2593 0.046 Uiso calc R 1 . .
C C5 0.9372(3) 0.53380(15) 0.4470(3) 0.0277(5) Uani d . 1 . .
C C6 0.9631(4) 0.61922(17) 0.4935(4) 0.0499(8) Uani d . 1 . .
H H6 1.0616 0.6359 0.592 0.06 Uiso calc R 1 . .
C C7 0.8431(4) 0.67953(17) 0.3939(4) 0.0500(8) Uani d . 1 . .
H H7 0.8634 0.7359 0.43 0.06 Uiso calc R 1 . .
N N1 0.3458(3) 0.92425(13) -0.1160(3) 0.0409(6) Uani d . 1 . .
H H1A 0.3123 0.9753 -0.1498 0.049 Uiso calc R 1 . .
H H1B 0.4267 0.9152 -0.0124 0.049 Uiso calc R 1 . .
N N2 0.6992(3) 0.66162(13) 0.2485(3) 0.0337(5) Uani d . 1 . .
S S1 0.33514(9) 0.75781(4) -0.16307(9) 0.03501(18) Uani d . 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0459(3) 0.0275(2) 0.0474(2) 0.00301(15) -0.00634(18) 0.00696(15)
Cl1 0.0534(5) 0.0261(3) 0.0446(4) -0.0046(3) -0.0036(3) 0.0041(3)
C1 0.0277(14) 0.0314(13) 0.0310(13) 0.0016(11) 0.0085(11) 0.0022(11)
C2 0.0471(19) 0.0466(17) 0.0363(16) 0.0118(14) 0.0008(14) 0.0010(13)
C3 0.0411(17) 0.0307(14) 0.0343(14) 0.0028(12) -0.0037(13) -0.0024(11)
C4 0.0459(17) 0.0236(13) 0.0351(15) 0.0028(12) 0.0015(13) -0.0016(11)
C5 0.0270(14) 0.0248(12) 0.0305(13) 0.0022(10) 0.0096(11) 0.0019(10)
C6 0.0381(17) 0.0303(14) 0.0552(18) 0.0024(12) -0.0130(15) -0.0045(13)
C7 0.0458(19) 0.0219(13) 0.061(2) 0.0023(12) -0.0046(16) -0.0047(13)
N1 0.0424(14) 0.0253(11) 0.0405(13) 0.0051(10) -0.0013(11) 0.0038(10)
N2 0.0316(13) 0.0286(11) 0.0356(12) 0.0053(9) 0.0064(10) 0.0034(9)
S1 0.0402(4) 0.0248(3) 0.0331(4) -0.0005(3) 0.0057(3) -0.0002(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 . 2.042(2) ?
Cu1 S1 . 2.2565(11) ?
Cu1 Cl1 . 2.3719(14) ?
Cu1 S1 4_576 2.6957(11) ?
C1 N1 . 1.301(3) ?
C1 C2 . 1.508(3) ?
C1 S1 . 1.712(3) ?
C2 H2A . 0.96 ?
C2 H2B . 0.96 ?
C2 H2C . 0.96 ?
C3 N2 . 1.342(3) ?
C3 C4 . 1.387(4) ?
C3 H3 . 0.93 ?
C4 C5 . 1.397(3) ?
C4 H4 . 0.93 ?
C5 C6 . 1.393(4) ?
C5 C5 3_766 1.502(5) ?
C6 C7 . 1.385(4) ?
C6 H6 . 0.93 ?
C7 N2 . 1.341(3) ?
C7 H7 . 0.93 ?
N1 H1A . 0.86 ?
N1 H1B . 0.86 ?
S1 Cu1 4_575 2.6957(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cu1 S1 . . 126.40(6) ?
N2 Cu1 Cl1 . . 105.55(7) ?
S1 Cu1 Cl1 . . 119.40(3) ?
N2 Cu1 S1 . 4_576 95.23(7) ?
S1 Cu1 S1 . 4_576 108.52(4) ?
Cl1 Cu1 S1 . 4_576 93.79(3) ?
N1 C1 C2 . . 117.1(2) ?
N1 C1 S1 . . 122.4(2) ?
C2 C1 S1 . . 120.51(19) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N2 C3 C4 . . 123.9(2) ?
N2 C3 H3 . . 118.0 ?
C4 C3 H3 . . 118.0 ?
C3 C4 C5 . . 120.1(2) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C6 C5 C4 . . 115.8(2) ?
C6 C5 C5 . 3_766 122.1(3) ?
C4 C5 C5 . 3_766 122.1(3) ?
C7 C6 C5 . . 120.3(3) ?
C7 C6 H6 . . 119.8 ?
C5 C6 H6 . . 119.8 ?
N2 C7 C6 . . 124.0(3) ?
N2 C7 H7 . . 118.0 ?
C6 C7 H7 . . 118.0 ?
C1 N1 H1A . . 120.0 ?
C1 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
C3 N2 C7 . . 115.9(2) ?
C3 N2 Cu1 . . 124.38(18) ?
C7 N2 Cu1 . . 119.55(17) ?
C1 S1 Cu1 . . 108.13(9) ?
C1 S1 Cu1 . 4_575 94.49(9) ?
Cu1 S1 Cu1 . 4_575 108.41(4) ?
####################################################################### 
# 
# 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_C2
_database_code_depnum_ccdc_archive 'CCDC 1427906'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            CuClTAA/44bp
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 Cl Cu N4 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         405.43

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8605(2)
_cell_length_b                   9.6615(2)
_cell_length_c                   11.7506(2)
_cell_angle_alpha                66.4230(10)
_cell_angle_beta                 82.8500(10)
_cell_angle_gamma                78.3160(10)
_cell_volume                     901.79(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.3332
_cell_measurement_theta_max      26.1404
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear orange'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416

_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            40400
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_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.
;

_reflns_number_total             3302
_reflns_number_gt                2913
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1089
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_number_reflns         3302
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0783P)²+0.2906P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3453(3) 0.8656(3) 0.5715(2) 0.0458(5) Uani d . 1 . .
C C2 0.2245(4) 1.0069(4) 0.5433(3) 0.0686(8) Uani d . 1 . .
H H2A 0.1274 0.9835 0.5347 0.103 Uiso calc R 1 . .
H H2B 0.2539 1.0854 0.4672 0.103 Uiso calc R 1 . .
H H2C 0.2151 1.0423 0.6099 0.103 Uiso calc R 1 . .
C C3 1.0003(3) 0.5744(3) 0.7459(2) 0.0512(6) Uani d . 1 . .
C C4 1.1469(4) 0.5558(5) 0.8045(4) 0.0858(11) Uani d . 1 . .
H H4A 1.233 0.5412 0.7498 0.129 Uiso calc R 1 . .
H H4B 1.153 0.4684 0.8818 0.129 Uiso calc R 1 . .
H H4C 1.1491 0.646 0.8196 0.129 Uiso calc R 1 . .
C C5 0.5782(4) 0.3163(3) 0.9435(2) 0.0632(8) Uani d . 1 . .
H H5 0.6106 0.3722 0.9817 0.076 Uiso calc R 1 . .
C C6 0.5593(4) 0.1683(3) 1.0152(2) 0.0635(8) Uani d . 1 . .
H H6 0.5805 0.1263 1.099 0.076 Uiso calc R 1 . .
C C7 0.5088(3) 0.0813(3) 0.9632(2) 0.0443(5) Uani d . 1 . .
C C8 0.4786(3) 0.1535(3) 0.8378(2) 0.0531(6) Uani d . 1 . .
H H8 0.4422 0.1019 0.7977 0.064 Uiso calc R 1 . .
C C9 0.5028(3) 0.3016(3) 0.7734(2) 0.0521(6) Uani d . 1 . .
H H9 0.4826 0.3467 0.6894 0.062 Uiso calc R 1 . .
C C10 0.9194(6) 0.1993(4) 0.7319(4) 0.1003(15) Uani d . 1 . .
H H10 0.9228 0.2976 0.6726 0.12 Uiso calc R 1 . .
C C11 0.9759(6) 0.1624(4) 0.8459(4) 0.0977(15) Uani d . 1 . .
H H11 1.0164 0.2347 0.861 0.117 Uiso calc R 1 . .
C C12 0.9730(3) 0.0211(3) 0.9372(2) 0.0501(6) Uani d . 1 . .
C C13 0.9120(5) -0.0775(4) 0.9050(3) 0.0798(10) Uani d . 1 . .
H H13 0.9076 -0.1768 0.9621 0.096 Uiso calc R 1 . .
C C14 0.8577(5) -0.0297(4) 0.7887(3) 0.0856(11) Uani d . 1 . .
H H14 0.8151 -0.0986 0.7705 0.103 Uiso calc R 1 . .
Cl Cl1 0.70136(7) 0.56417(7) 0.51926(5) 0.05107(18) Uani d . 1 . .
Cu Cu1 0.62817(3) 0.59365(3) 0.71488(3) 0.04901(14) Uani d . 1 . .
N N1 0.3517(3) 0.7864(3) 0.5040(2) 0.0569(6) Uani d . 1 . .
H H1NA 0.2883 0.8155 0.4459 0.068 Uiso calc R 1 . .
H H1NB 0.4193 0.7047 0.5173 0.068 Uiso calc R 1 . .
N N2 1.0114(3) 0.5828(3) 0.6314(2) 0.0669(7) Uani d . 1 . .
H H2NB 1.1004 0.5776 0.5933 0.08 Uiso calc R 1 . .
H H2NA 0.9296 0.5935 0.5941 0.08 Uiso calc R 1 . .
N N3 0.5531(3) 0.3849(2) 0.82279(19) 0.0474(5) Uani d . 1 . .
N N4 0.8619(3) 0.1070(3) 0.7010(2) 0.0675(7) Uani d . 1 . .
S S1 0.46404(8) 0.81691(8) 0.68705(6) 0.05276(19) Uani d . 1 . .
S S2 0.83159(8) 0.58287(9) 0.82570(6) 0.0569(2) Uani d . 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0482(13) 0.0432(13) 0.0427(13) -0.0082(10) -0.0017(10) -0.0131(10)
C2 0.0633(17) 0.0624(18) 0.078(2) 0.0069(14) -0.0097(15) -0.0310(16)
C3 0.0543(14) 0.0465(13) 0.0505(15) -0.0137(11) -0.0075(11) -0.0126(11)
C4 0.0539(18) 0.119(3) 0.076(2) -0.0243(18) -0.0118(15) -0.021(2)
C5 0.104(2) 0.0573(16) 0.0389(13) -0.0298(16) -0.0053(14) -0.0207(12)
C6 0.107(2) 0.0567(16) 0.0320(12) -0.0271(16) -0.0067(13) -0.0147(12)
C7 0.0562(14) 0.0465(13) 0.0326(11) -0.0111(10) -0.0003(10) -0.0170(10)
C8 0.0723(17) 0.0519(14) 0.0391(13) -0.0162(12) -0.0121(11) -0.0164(11)
C9 0.0669(16) 0.0516(14) 0.0366(12) -0.0137(12) -0.0124(11) -0.0113(11)
C10 0.169(4) 0.0464(17) 0.079(2) -0.010(2) -0.067(3) -0.0038(16)
C11 0.171(4) 0.0407(16) 0.081(2) -0.017(2) -0.068(3) -0.0050(15)
C12 0.0536(13) 0.0411(13) 0.0542(15) 0.0043(10) -0.0114(11) -0.0202(11)
C13 0.123(3) 0.0640(19) 0.0551(18) -0.0356(19) -0.0132(18) -0.0140(15)
C14 0.123(3) 0.081(2) 0.065(2) -0.034(2) -0.022(2) -0.0273(18)
Cl1 0.0584(4) 0.0582(4) 0.0386(3) -0.0031(3) -0.0074(3) -0.0225(3)
Cu1 0.0562(2) 0.0488(2) 0.0415(2) -0.00824(14) -0.00815(14) -0.01541(15)
N1 0.0698(14) 0.0548(13) 0.0500(12) 0.0032(11) -0.0221(11) -0.0251(10)
N2 0.0553(14) 0.0879(18) 0.0651(16) -0.0173(13) 0.0034(11) -0.0367(14)
N3 0.0576(12) 0.0479(11) 0.0367(10) -0.0121(9) -0.0034(8) -0.0146(9)
N4 0.0804(17) 0.0619(15) 0.0599(15) 0.0066(12) -0.0243(13) -0.0259(13)
S1 0.0636(4) 0.0543(4) 0.0478(4) -0.0018(3) -0.0121(3) -0.0285(3)
S2 0.0530(4) 0.0778(5) 0.0465(4) -0.0177(3) -0.0053(3) -0.0268(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.295(3) ?
C1 C2 . 1.501(4) ?
C1 S1 . 1.677(3) ?
C2 H2A . 0.96 ?
C2 H2B . 0.96 ?
C2 H2C . 0.96 ?
C3 N2 . 1.307(4) ?
C3 C4 . 1.491(4) ?
C3 S2 . 1.668(3) ?
C4 H4A . 0.96 ?
C4 H4B . 0.96 ?
C4 H4C . 0.96 ?
C5 N3 . 1.329(3) ?
C5 C6 . 1.372(4) ?
C5 H5 . 0.93 ?
C6 C7 . 1.382(4) ?
C6 H6 . 0.93 ?
C7 C8 . 1.389(3) ?
C7 C7 2_657 1.490(5) ?
C8 C9 . 1.372(4) ?
C8 H8 . 0.93 ?
C9 N3 . 1.330(3) ?
C9 H9 . 0.93 ?
C10 N4 . 1.294(5) ?
C10 C11 . 1.373(5) ?
C10 H10 . 0.93 ?
C11 C12 . 1.360(4) ?
C11 H11 . 0.93 ?
C12 C13 . 1.375(4) ?
C12 C12 2_757 1.480(5) ?
C13 C14 . 1.372(5) ?
C13 H13 . 0.93 ?
C14 N4 . 1.315(4) ?
C14 H14 . 0.93 ?
Cl1 Cu1 . 2.4215(6) ?
Cu1 N3 . 2.099(2) ?
Cu1 S1 . 2.2711(7) ?
Cu1 S2 . 2.3140(7) ?
N1 H1NA . 0.86 ?
N1 H1NB . 0.86 ?
N2 H2NB . 0.86 ?
N2 H2NA . 0.86 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 117.2(2) ?
N1 C1 S1 . . 123.1(2) ?
C2 C1 S1 . . 119.7(2) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N2 C3 C4 . . 117.0(3) ?
N2 C3 S2 . . 122.7(2) ?
C4 C3 S2 . . 120.3(2) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N3 C5 C6 . . 124.1(3) ?
N3 C5 H5 . . 117.9 ?
C6 C5 H5 . . 117.9 ?
C5 C6 C7 . . 120.1(2) ?
C5 C6 H6 . . 119.9 ?
C7 C6 H6 . . 119.9 ?
C6 C7 C8 . . 116.1(2) ?
C6 C7 C7 . 2_657 121.8(3) ?
C8 C7 C7 . 2_657 122.1(3) ?
C9 C8 C7 . . 119.5(2) ?
C9 C8 H8 . . 120.2 ?
C7 C8 H8 . . 120.2 ?
N3 C9 C8 . . 124.5(2) ?
N3 C9 H9 . . 117.7 ?
C8 C9 H9 . . 117.7 ?
N4 C10 C11 . . 124.6(3) ?
N4 C10 H10 . . 117.7 ?
C11 C10 H10 . . 117.7 ?
C12 C11 C10 . . 120.7(3) ?
C12 C11 H11 . . 119.7 ?
C10 C11 H11 . . 119.7 ?
C11 C12 C13 . . 115.0(3) ?
C11 C12 C12 . 2_757 122.3(3) ?
C13 C12 C12 . 2_757 122.7(3) ?
C14 C13 C12 . . 120.0(3) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
N4 C14 C13 . . 124.3(3) ?
N4 C14 H14 . . 117.8 ?
C13 C14 H14 . . 117.8 ?
N3 Cu1 S1 . . 119.39(6) ?
N3 Cu1 S2 . . 101.71(6) ?
S1 Cu1 S2 . . 108.02(3) ?
N3 Cu1 Cl1 . . 101.30(6) ?
S1 Cu1 Cl1 . . 111.27(2) ?
S2 Cu1 Cl1 . . 115.08(3) ?
C1 N1 H1NA . . 120.0 ?
C1 N1 H1NB . . 120.0 ?
H1NA N1 H1NB . . 120.0 ?
C3 N2 H2NB . . 120.0 ?
C3 N2 H2NA . . 120.0 ?
H2NB N2 H2NA . . 120.0 ?
C5 N3 C9 . . 115.6(2) ?
C5 N3 Cu1 . . 120.68(18) ?
C9 N3 Cu1 . . 122.82(17) ?
C10 N4 C14 . . 115.3(3) ?
C1 S1 Cu1 . . 112.32(9) ?
C3 S2 Cu1 . . 112.03(10) ?
####################################################################### 
# 
# 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_C3
_database_code_depnum_ccdc_archive 'CCDC 1427907'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            CuBrbp
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 Br Cu N4 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         449.89

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.7441(8)
_cell_length_b                   9.8378(5)
_cell_length_c                   16.9298(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.766(2)
_cell_angle_gamma                90
_cell_volume                     3621.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7271
_cell_measurement_theta_min      2.2723
_cell_measurement_theta_max      25.4232
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808

_exptl_absorpt_coefficient_mu    3.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            31747
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_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.
;

_reflns_number_total             3319
_reflns_number_gt                2638
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0886
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_number_reflns         3319
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0595P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.746629(14) 0.64594(3) 0.87873(2) 0.04380(13) Uani d . 1 . .
C C1 0.61476(14) 0.8212(3) 0.98243(19) 0.0405(7) Uani d . 1 . .
H H1 0.6572 0.8232 0.99 0.049 Uiso calc R 1 . .
C C2 0.58181(14) 0.9358(3) 1.0015(2) 0.0410(8) Uani d . 1 . .
H H2 0.6022 1.0119 1.0214 0.049 Uiso calc R 1 . .
C C3 0.51861(13) 0.9385(3) 0.99132(18) 0.0355(7) Uani d . 1 . .
C C4 0.49220(15) 0.8196(4) 0.9634(2) 0.0563(10) Uani d . 1 . .
H H4 0.4498 0.8143 0.9561 0.068 Uiso calc R 1 . .
C C5 0.52853(15) 0.7092(4) 0.9464(2) 0.0551(10) Uani d . 1 . .
H H5 0.5093 0.6304 0.9286 0.066 Uiso calc R 1 . .
C C6 0.63096(15) 0.4228(3) 0.72949(18) 0.0394(7) Uani d . 1 . .
C C7 0.60309(19) 0.3642(4) 0.6556(2) 0.0596(10) Uani d . 1 . .
H H7A 0.613 0.421 0.6115 0.089 Uiso calc R 1 . .
H H7B 0.5592 0.3594 0.6608 0.089 Uiso calc R 1 . .
H H7C 0.6192 0.2746 0.6472 0.089 Uiso calc R 1 . .
C C8 0.70448(14) 0.3825(3) 1.05925(18) 0.0357(7) Uani d . 1 . .
C C9 0.71065(18) 0.2797(4) 1.1245(2) 0.0575(10) Uani d . 1 . .
H H9A 0.721 0.1928 1.1025 0.086 Uiso calc R 1 . .
H H9B 0.6724 0.2728 1.1519 0.086 Uiso calc R 1 . .
H H9C 0.7425 0.3077 1.1607 0.086 Uiso calc R 1 . .
C C10 0.62839(16) 1.1035(4) 0.2908(2) 0.0479(8) Uani d . 1 . .
H H10 0.6524 1.1815 0.2874 0.058 Uiso calc R 1 . .
C C11 0.56896(14) 1.1083(3) 0.26105(19) 0.0423(8) Uani d . 1 . .
H H11 0.5538 1.1879 0.2384 0.051 Uiso calc R 1 . .
C C12 0.53230(13) 0.9942(3) 0.26520(18) 0.0354(7) Uani d . 1 . .
C C13 0.55775(14) 0.8789(3) 0.3000(2) 0.0429(8) Uani d . 1 . .
H H13 0.5348 0.7995 0.3042 0.051 Uiso calc R 1 . .
C C14 0.61747(16) 0.8840(4) 0.3281(2) 0.0488(9) Uani d . 1 . .
H H14 0.6338 0.806 0.3513 0.059 Uiso calc R 1 . .
Cu Cu1 0.641435(16) 0.54797(4) 0.90860(2) 0.03957(14) Uani d . 1 . .
N N1 0.58962(11) 0.7081(3) 0.95393(15) 0.0376(6) Uani d . 1 . .
N N2 0.65329(12) 0.9932(3) 0.32429(16) 0.0454(7) Uani d . 1 . .
N N3 0.69024(13) 0.4053(3) 0.74015(17) 0.0520(7) Uani d . 1 . .
H H3A 0.7112 0.3619 0.7056 0.062 Uiso calc R 1 . .
H H3B 0.7082 0.4373 0.7817 0.062 Uiso calc R 1 . .
N N4 0.74392(12) 0.4816(3) 1.05910(16) 0.0461(7) Uani d . 1 . .
H H4A 0.772 0.4862 1.0953 0.055 Uiso calc R 1 . .
H H4B 0.742 0.5426 1.0228 0.055 Uiso calc R 1 . .
S S1 0.58739(4) 0.50583(9) 0.79380(5) 0.0456(2) Uani d . 1 . .
S S2 0.64766(4) 0.36623(8) 0.99159(5) 0.0436(2) Uani d . 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br1 0.03671(19) 0.0474(2) 0.0472(2) -0.00832(14) -0.00305(14) 0.00659(15)
C1 0.0323(16) 0.0436(19) 0.0454(19) 0.0012(14) -0.0044(14) -0.0046(16)
C2 0.0359(17) 0.0360(18) 0.051(2) -0.0012(13) -0.0043(14) -0.0098(15)
C3 0.0352(16) 0.0347(17) 0.0367(17) -0.0005(12) 0.0072(13) 0.0016(13)
C4 0.0291(17) 0.043(2) 0.097(3) -0.0053(15) 0.0081(18) -0.017(2)
C5 0.0376(18) 0.038(2) 0.090(3) -0.0063(15) 0.0066(18) -0.0175(19)
C6 0.0486(19) 0.0334(17) 0.0359(17) -0.0059(14) -0.0055(14) 0.0004(14)
C7 0.076(3) 0.065(3) 0.037(2) -0.015(2) -0.0080(18) -0.0077(18)
C8 0.0350(16) 0.0347(17) 0.0374(17) 0.0019(13) 0.0012(13) -0.0009(14)
C9 0.064(2) 0.052(2) 0.056(2) -0.0021(18) -0.0063(18) 0.0146(18)
C10 0.0482(19) 0.047(2) 0.049(2) -0.0102(16) -0.0090(16) 0.0005(17)
C11 0.0446(18) 0.0350(17) 0.0469(19) -0.0036(14) -0.0118(15) 0.0041(15)
C12 0.0391(17) 0.0315(16) 0.0355(17) 0.0024(13) -0.0047(13) -0.0019(13)
C13 0.0429(18) 0.0323(17) 0.053(2) -0.0012(14) -0.0084(15) 0.0025(15)
C14 0.052(2) 0.040(2) 0.053(2) 0.0121(16) -0.0128(17) -0.0023(16)
Cu1 0.0371(2) 0.0386(2) 0.0429(2) 0.00308(16) -0.00326(17) -0.00443(17)
N1 0.0378(14) 0.0354(15) 0.0398(15) 0.0033(11) 0.0036(11) -0.0038(12)
N2 0.0398(15) 0.0513(18) 0.0448(16) 0.0049(13) -0.0106(12) -0.0081(14)
N3 0.0506(17) 0.0593(19) 0.0460(17) 0.0067(15) 0.0015(14) -0.0123(15)
N4 0.0437(15) 0.0500(17) 0.0443(16) -0.0112(13) -0.0164(12) 0.0093(13)
S1 0.0372(4) 0.0504(5) 0.0488(5) 0.0067(4) -0.0102(4) -0.0113(4)
S2 0.0412(4) 0.0392(5) 0.0502(5) -0.0104(3) -0.0092(4) 0.0031(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Cu1 . 2.5392(5) ?
C1 N1 . 1.328(4) ?
C1 C2 . 1.376(4) ?
C1 H1 . 0.93 ?
C2 C3 . 1.383(4) ?
C2 H2 . 0.93 ?
C3 C4 . 1.384(4) ?
C3 C3 5_677 1.487(6) ?
C4 C5 . 1.376(5) ?
C4 H4 . 0.93 ?
C5 N1 . 1.333(4) ?
C5 H5 . 0.93 ?
C6 N3 . 1.311(4) ?
C6 C7 . 1.498(4) ?
C6 S1 . 1.666(3) ?
C7 H7A . 0.96 ?
C7 H7B . 0.96 ?
C7 H7C . 0.96 ?
C8 N4 . 1.299(4) ?
C8 C9 . 1.502(5) ?
C8 S2 . 1.681(3) ?
C9 H9A . 0.96 ?
C9 H9B . 0.96 ?
C9 H9C . 0.96 ?
C10 N2 . 1.336(4) ?
C10 C11 . 1.382(4) ?
C10 H10 . 0.93 ?
C11 C12 . 1.379(4) ?
C11 H11 . 0.93 ?
C12 C13 . 1.389(4) ?
C12 C12 2_655 1.490(6) ?
C13 C14 . 1.378(4) ?
C13 H13 . 0.93 ?
C14 N2 . 1.329(4) ?
C14 H14 . 0.93 ?
Cu1 N1 . 2.089(3) ?
Cu1 S2 . 2.2769(9) ?
Cu1 S1 . 2.2954(9) ?
N3 H3A . 0.86 ?
N3 H3B . 0.86 ?
N4 H4A . 0.86 ?
N4 H4B . 0.86 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 124.0(3) ?
N1 C1 H1 . . 118.0 ?
C2 C1 H1 . . 118.0 ?
C1 C2 C3 . . 120.4(3) ?
C1 C2 H2 . . 119.8 ?
C3 C2 H2 . . 119.8 ?
C4 C3 C2 . . 115.7(3) ?
C4 C3 C3 . 5_677 122.1(3) ?
C2 C3 C3 . 5_677 122.3(4) ?
C5 C4 C3 . . 120.1(3) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
N1 C5 C4 . . 124.1(3) ?
N1 C5 H5 . . 117.9 ?
C4 C5 H5 . . 117.9 ?
N3 C6 C7 . . 116.8(3) ?
N3 C6 S1 . . 122.8(2) ?
C7 C6 S1 . . 120.5(3) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N4 C8 C9 . . 117.0(3) ?
N4 C8 S2 . . 123.3(2) ?
C9 C8 S2 . . 119.6(2) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N2 C10 C11 . . 123.7(3) ?
N2 C10 H10 . . 118.2 ?
C11 C10 H10 . . 118.2 ?
C12 C11 C10 . . 119.5(3) ?
C12 C11 H11 . . 120.3 ?
C10 C11 H11 . . 120.3 ?
C11 C12 C13 . . 117.3(3) ?
C11 C12 C12 . 2_655 121.7(2) ?
C13 C12 C12 . 2_655 121.0(2) ?
C14 C13 C12 . . 119.0(3) ?
C14 C13 H13 . . 120.5 ?
C12 C13 H13 . . 120.5 ?
N2 C14 C13 . . 124.3(3) ?
N2 C14 H14 . . 117.9 ?
C13 C14 H14 . . 117.9 ?
N1 Cu1 S2 . . 113.17(8) ?
N1 Cu1 S1 . . 100.06(7) ?
S2 Cu1 S1 . . 113.97(3) ?
N1 Cu1 Br1 . . 106.18(7) ?
S2 Cu1 Br1 . . 112.01(3) ?
S1 Cu1 Br1 . . 110.62(3) ?
C1 N1 C5 . . 115.6(3) ?
C1 N1 Cu1 . . 123.0(2) ?
C5 N1 Cu1 . . 120.9(2) ?
C14 N2 C10 . . 116.3(3) ?
C6 N3 H3A . . 120.0 ?
C6 N3 H3B . . 120.0 ?
H3A N3 H3B . . 120.0 ?
C8 N4 H4A . . 120.0 ?
C8 N4 H4B . . 120.0 ?
H4A N4 H4B . . 120.0 ?
C6 S1 Cu1 . . 110.65(11) ?
C8 S2 Cu1 . . 112.51(11) ?
####################################################################### 
# 
# 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_C4
_database_code_depnum_ccdc_archive 'CCDC 1427908'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            CuITAbp
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H36 Cu2 I2 N8 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         993.77

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.910(3)
_cell_length_b                   9.9443(15)
_cell_length_c                   16.891(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.414(7)
_cell_angle_gamma                90
_cell_volume                     3680.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.2491
_cell_measurement_theta_max      28.2626
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear orange'
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952

_exptl_absorpt_coefficient_mu    3.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.79

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            32680
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20

_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.
;

_reflns_number_total             3364
_reflns_number_gt                3092
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0703
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_number_reflns         3364
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0553P)²+1.3229P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.783
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.37764(12) 0.5728(2) 0.76677(15) 0.0175(5) Uani d . 1 . .
C C2 0.40801(14) 0.6229(3) 0.84118(17) 0.0244(6) Uani d . 1 . .
H H2A 0.3972 0.7175 0.8496 0.037 Uiso calc R 1 . .
H H2B 0.4524 0.6148 0.8361 0.037 Uiso calc R 1 . .
H H2C 0.3943 0.5693 0.8863 0.037 Uiso calc R 1 . .
C C3 0.29576(12) 0.6198(2) 0.43497(15) 0.0160(5) Uani d . 1 . .
C C4 0.28702(14) 0.7281(3) 0.37398(18) 0.0265(6) Uani d . 1 . .
H H4A 0.2646 0.6916 0.3284 0.04 Uiso calc R 1 . .
H H4B 0.3269 0.7609 0.3567 0.04 Uiso calc R 1 . .
H H4C 0.2638 0.8026 0.397 0.04 Uiso calc R 1 . .
C C5 0.47225(12) 0.2933(3) 0.5465(2) 0.0296(7) Uani d . 1 . .
H H5 0.492 0.3747 0.5611 0.036 Uiso calc R 1 . .
C C6 0.50810(13) 0.1819(3) 0.5307(2) 0.0308(7) Uani d . 1 . .
H H6 0.5512 0.188 0.5356 0.037 Uiso calc R 1 . .
C C7 0.48143(11) 0.0616(2) 0.50779(15) 0.0158(5) Uani d . 1 . .
C C8 0.41847(12) 0.0610(3) 0.50097(16) 0.0199(6) Uani d . 1 . .
H H8 0.3978 -0.0182 0.4843 0.024 Uiso calc R 1 . .
C C9 0.38580(13) 0.1760(3) 0.51855(16) 0.0198(6) Uani d . 1 . .
H H9 0.3426 0.1725 0.5136 0.024 Uiso calc R 1 . .
C C10 0.38346(13) 0.1185(3) 0.17214(16) 0.0216(6) Uani d . 1 . .
H H10 0.3668 0.198 0.1494 0.026 Uiso calc R 1 . .
C C11 0.44280(13) 0.1233(3) 0.20018(16) 0.0188(6) Uani d . 1 . .
H H11 0.466 0.2037 0.1963 0.023 Uiso calc R 1 . .
C C12 0.46806(12) 0.0085(3) 0.23425(15) 0.0162(5) Uani d . 1 . .
C C13 0.43159(12) -0.1054(3) 0.23790(16) 0.0195(6) Uani d . 1 . .
H H13 0.4469 -0.186 0.2607 0.023 Uiso calc R 1 . .
C C14 0.37274(13) -0.1004(3) 0.20804(16) 0.0212(6) Uani d . 1 . .
H H14 0.3484 -0.1793 0.2112 0.025 Uiso calc R 1 . .
Cu Cu1 0.360459(13) 0.45281(3) 0.585166(18) 0.01526(10) Uani d . 1 . .
I I1 0.249671(7) 0.356791(15) 0.623074(9) 0.01583(9) Uani d . 1 . .
N N1 0.31885(10) 0.5936(2) 0.75951(14) 0.0214(5) Uani d . 1 . .
H H1A 0.2989 0.6353 0.7973 0.026 Uiso calc R 1 . .
H H1B 0.2993 0.5658 0.7169 0.026 Uiso calc R 1 . .
N N2 0.25799(10) 0.5184(2) 0.43185(13) 0.0193(5) Uani d . 1 . .
H H2D 0.2292 0.5159 0.3952 0.023 Uiso calc R 1 . .
H H2E 0.2613 0.4524 0.4664 0.023 Uiso calc R 1 . .
N N3 0.41120(10) 0.2921(2) 0.54212(13) 0.0166(5) Uani d . 1 . .
N N4 0.34798(10) 0.0098(2) 0.17488(13) 0.0204(5) Uani d . 1 . .
S S1 0.41836(3) 0.49368(7) 0.69697(4) 0.01890(16) Uani d . 1 . .
S S2 0.35246(3) 0.63404(6) 0.50304(4) 0.01765(16) Uani d . 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0265(14) 0.0083(12) 0.0176(13) -0.0034(10) -0.0013(11) 0.0016(10)
C2 0.0301(17) 0.0263(15) 0.0169(14) -0.0052(12) -0.0024(13) -0.0027(11)
C3 0.0199(14) 0.0109(12) 0.0173(13) 0.0031(10) 0.0012(11) -0.0018(10)
C4 0.0318(16) 0.0206(15) 0.0269(15) -0.0020(12) -0.0063(13) 0.0069(12)
C5 0.0179(15) 0.0130(14) 0.058(2) -0.0050(11) 0.0081(14) -0.0084(13)
C6 0.0140(14) 0.0166(14) 0.062(2) -0.0024(11) 0.0080(14) -0.0059(14)
C7 0.0169(13) 0.0132(13) 0.0173(13) 0.0004(10) 0.0035(11) 0.0008(10)
C8 0.0208(14) 0.0137(13) 0.0252(14) -0.0006(10) -0.0048(12) -0.0038(11)
C9 0.0162(13) 0.0188(13) 0.0244(15) 0.0021(11) -0.0053(11) -0.0039(12)
C10 0.0267(16) 0.0160(13) 0.0220(14) 0.0067(11) -0.0048(12) -0.0014(11)
C11 0.0227(15) 0.0111(12) 0.0225(14) -0.0002(10) -0.0024(12) -0.0021(10)
C12 0.0178(14) 0.0138(13) 0.0170(13) 0.0021(10) -0.0007(10) -0.0013(10)
C13 0.0251(15) 0.0137(13) 0.0195(14) 0.0000(11) -0.0044(12) 0.0015(11)
C14 0.0241(15) 0.0172(14) 0.0223(14) -0.0038(11) -0.0025(12) 0.0004(11)
Cu1 0.01590(18) 0.01202(18) 0.01783(18) 0.00116(12) -0.00154(13) -0.00143(12)
I1 0.01569(12) 0.01273(12) 0.01905(13) -0.00284(5) -0.00111(8) 0.00201(6)
N1 0.0222(12) 0.0201(12) 0.0219(12) 0.0027(10) 0.0012(10) -0.0090(10)
N2 0.0225(12) 0.0162(12) 0.0191(11) -0.0026(9) -0.0068(10) 0.0040(9)
N3 0.0193(11) 0.0119(11) 0.0187(11) 0.0011(9) 0.0023(9) -0.0008(9)
N4 0.0197(12) 0.0219(12) 0.0195(12) 0.0018(9) -0.0055(9) -0.0050(9)
S1 0.0168(3) 0.0193(3) 0.0206(3) 0.0023(2) -0.0031(3) -0.0043(3)
S2 0.0186(4) 0.0131(3) 0.0212(4) -0.0039(2) -0.0036(3) 0.0018(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.309(3) ?
C1 C2 . 1.503(4) ?
C1 S1 . 1.679(3) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 N2 . 1.306(3) ?
C3 C4 . 1.502(4) ?
C3 S2 . 1.692(3) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 N3 . 1.339(3) ?
C5 C6 . 1.385(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.385(4) ?
C6 H6 . 0.95 ?
C7 C8 . 1.383(4) ?
C7 C7 5_656 1.495(5) ?
C8 C9 . 1.382(4) ?
C8 H8 . 0.95 ?
C9 N3 . 1.341(3) ?
C9 H9 . 0.95 ?
C10 N4 . 1.332(4) ?
C10 C11 . 1.381(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.391(4) ?
C11 H11 . 0.95 ?
C12 C13 . 1.387(4) ?
C12 C12 2_655 1.494(5) ?
C13 C14 . 1.382(4) ?
C13 H13 . 0.95 ?
C14 N4 . 1.343(3) ?
C14 H14 . 0.95 ?
Cu1 N3 . 2.081(2) ?
Cu1 S2 . 2.2803(7) ?
Cu1 S1 . 2.3036(8) ?
Cu1 I1 . 2.6900(5) ?
N1 H1A . 0.88 ?
N1 H1B . 0.88 ?
N2 H2D . 0.88 ?
N2 H2E . 0.88 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 117.1(2) ?
N1 C1 S1 . . 122.4(2) ?
C2 C1 S1 . . 120.5(2) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N2 C3 C4 . . 116.7(2) ?
N2 C3 S2 . . 123.6(2) ?
C4 C3 S2 . . 119.7(2) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N3 C5 C6 . . 123.4(3) ?
N3 C5 H5 . . 118.3 ?
C6 C5 H5 . . 118.3 ?
C7 C6 C5 . . 120.4(3) ?
C7 C6 H6 . . 119.8 ?
C5 C6 H6 . . 119.8 ?
C8 C7 C6 . . 116.5(2) ?
C8 C7 C7 . 5_656 121.7(3) ?
C6 C7 C7 . 5_656 121.9(3) ?
C9 C8 C7 . . 119.7(2) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
N3 C9 C8 . . 124.2(3) ?
N3 C9 H9 . . 117.9 ?
C8 C9 H9 . . 117.9 ?
N4 C10 C11 . . 124.3(2) ?
N4 C10 H10 . . 117.8 ?
C11 C10 H10 . . 117.8 ?
C10 C11 C12 . . 119.0(2) ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
C13 C12 C11 . . 117.4(2) ?
C13 C12 C12 . 2_655 121.51(17) ?
C11 C12 C12 . 2_655 121.08(17) ?
C14 C13 C12 . . 119.4(2) ?
C14 C13 H13 . . 120.3 ?
C12 C13 H13 . . 120.3 ?
N4 C14 C13 . . 123.7(2) ?
N4 C14 H14 . . 118.2 ?
C13 C14 H14 . . 118.2 ?
N3 Cu1 S2 . . 115.68(6) ?
N3 Cu1 S1 . . 97.44(6) ?
S2 Cu1 S1 . . 113.50(3) ?
N3 Cu1 I1 . . 107.20(6) ?
S2 Cu1 I1 . . 111.09(2) ?
S1 Cu1 I1 . . 111.10(2) ?
C1 N1 H1A . . 120.0 ?
C1 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
C3 N2 H2D . . 120.0 ?
C3 N2 H2E . . 120.0 ?
H2D N2 H2E . . 120.0 ?
C5 N3 C9 . . 115.9(2) ?
C5 N3 Cu1 . . 120.65(18) ?
C9 N3 Cu1 . . 122.92(18) ?
C10 N4 C14 . . 116.3(2) ?
C1 S1 Cu1 . . 111.47(9) ?
C3 S2 Cu1 . . 113.58(9) ?
####################################################################### 
# 
# 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_C5
_database_code_depnum_ccdc_archive 'CCDC 1427909'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            CuClpyz
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H7 Cl Cu N2 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         214.17

_chemical_melting_point          ?

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

_cell_length_a                   7.97710(10)
_cell_length_b                   10.67300(10)
_cell_length_c                   8.92100(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.1820(10)
_cell_angle_gamma                90
_cell_volume                     753.571(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8366
_cell_measurement_theta_min      2.9899
_cell_measurement_theta_max      28.3797
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             428

_exptl_absorpt_coefficient_mu    3.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.77

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            11822
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_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.
;

_reflns_number_total             1378
_reflns_number_gt                1317
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0527
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_number_reflns         1378
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0311P)²+0.4035P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.567
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3625(2) -0.00857(19) 0.6560(2) 0.0340(4) Uani d . 1 . .
C C2 0.4794(3) -0.0825(2) 0.7651(3) 0.0539(6) Uani d . 1 . .
H H2A 0.556 -0.0268 0.824 0.081 Uiso calc R 1 . .
H H2B 0.5423 -0.1399 0.7109 0.081 Uiso calc R 1 . .
H H2C 0.4154 -0.1285 0.8309 0.081 Uiso calc R 1 . .
C C3 -0.0609(2) -0.07650(19) 0.0959(2) 0.0360(4) Uani d . 1 . .
H H3 -0.1055 -0.1325 0.1602 0.043 Uiso calc R 1 . .
C C4 0.0836(2) 0.10007(19) 0.0568(2) 0.0348(4) Uani d . 1 . .
H H4 0.1431 0.1712 0.0924 0.042 Uiso calc R 1 . .
Cl Cl1 0.16524(6) 0.26503(5) 0.39772(5) 0.04212(14) Uani d . 1 . .
Cu Cu1 0.06569(3) 0.05744(2) 0.38242(2) 0.04083(11) Uani d . 1 . .
N N1 0.3762(2) 0.11157(17) 0.6607(2) 0.0453(4) Uani d . 1 . .
H H1N 0.451 0.1463 0.7253 0.054 Uiso calc R 1 . .
H H2N 0.3106 0.1571 0.5992 0.054 Uiso calc R 1 . .
N N2 0.02267(19) 0.02354(15) 0.15532(16) 0.0318(3) Uani d . 1 . .
S S1 0.21872(6) -0.08566(5) 0.53083(5) 0.03578(13) Uani d . 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0279(9) 0.0451(11) 0.0295(9) 0.0010(8) 0.0051(7) 0.0027(8)
C2 0.0503(13) 0.0570(14) 0.0497(13) 0.0047(11) -0.0121(10) 0.0086(11)
C3 0.0412(11) 0.0387(10) 0.0289(9) -0.0046(8) 0.0069(8) 0.0003(7)
C4 0.0374(10) 0.0361(10) 0.0304(9) -0.0039(8) 0.0021(8) -0.0048(8)
Cl1 0.0453(3) 0.0376(3) 0.0396(3) -0.0023(2) -0.0099(2) 0.00031(19)
Cu1 0.04937(18) 0.04605(18) 0.02525(15) -0.00415(10) -0.00254(11) -0.00312(9)
N1 0.0416(9) 0.0462(10) 0.0427(9) -0.0060(8) -0.0163(7) 0.0028(8)
N2 0.0349(8) 0.0369(8) 0.0232(7) 0.0016(6) 0.0017(6) -0.0035(6)
S1 0.0323(2) 0.0377(3) 0.0367(3) 0.00232(19) 0.00148(19) -0.00496(19)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.287(3) ?
C1 C2 . 1.488(3) ?
C1 S1 . 1.7085(19) ?
C2 H2A . 0.96 ?
C2 H2B . 0.96 ?
C2 H2C . 0.96 ?
C3 N2 . 1.333(2) ?
C3 C4 3 1.374(3) ?
C3 H3 . 0.93 ?
C4 N2 . 1.335(2) ?
C4 C3 3 1.374(3) ?
C4 H4 . 0.93 ?
Cl1 Cu1 . 2.3518(5) ?
Cu1 N2 . 2.0443(14) ?
Cu1 S1 . 2.2741(5) ?
Cu1 S1 3_556 2.5052(5) ?
Cu1 Cu1 3_556 2.7481(5) ?
N1 H1N . 0.86 ?
N1 H2N . 0.86 ?
S1 Cu1 3_556 2.5051(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 117.60(18) ?
N1 C1 S1 . . 123.25(15) ?
C2 C1 S1 . . 119.15(16) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N2 C3 C4 . 3 122.58(18) ?
N2 C3 H3 . . 118.7 ?
C4 C3 H3 3 . 118.7 ?
N2 C4 C3 . 3 121.77(17) ?
N2 C4 H4 . . 119.1 ?
C3 C4 H4 3 . 119.1 ?
N2 Cu1 S1 . . 118.00(5) ?
N2 Cu1 Cl1 . . 103.76(5) ?
S1 Cu1 Cl1 . . 116.497(19) ?
N2 Cu1 S1 . 3_556 106.33(4) ?
S1 Cu1 S1 . 3_556 109.989(16) ?
Cl1 Cu1 S1 . 3_556 100.434(19) ?
N2 Cu1 Cu1 . 3_556 130.15(5) ?
S1 Cu1 Cu1 . 3_556 58.943(15) ?
Cl1 Cu1 Cu1 . 3_556 122.295(18) ?
S1 Cu1 Cu1 3_556 3_556 51.045(14) ?
C1 N1 H1N . . 120.0 ?
C1 N1 H2N . . 120.0 ?
H1N N1 H2N . . 120.0 ?
C3 N2 C4 . . 115.65(16) ?
C3 N2 Cu1 . . 123.35(13) ?
C4 N2 Cu1 . . 120.95(12) ?
C1 S1 Cu1 . . 108.95(7) ?
C1 S1 Cu1 . 3_556 107.46(6) ?
Cu1 S1 Cu1 . 3_556 70.011(16) ?
####################################################################### 
# 
# 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_C6
_database_code_depnum_ccdc_archive 'CCDC 1427910'
_audit_update_record             
;
2015-09-28 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            JA315b
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H10 Cu I N2 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         340.70

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4292(2)
_cell_length_b                   8.0762(2)
_cell_length_c                   9.6140(2)
_cell_angle_alpha                107.0590(10)
_cell_angle_beta                 90.9710(10)
_cell_angle_gamma                110.9720(10)
_cell_volume                     510.10(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9474
_cell_measurement_theta_min      2.8517
_cell_measurement_theta_max      28.2525
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324

_exptl_absorpt_coefficient_mu    5.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.67

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            16592
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_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.
;

_reflns_number_total             1872
_reflns_number_gt                1747
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0516
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_number_reflns         1872
_refine_ls_number_parameters     93
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0238P)²+0.8331P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.46448(7) 0.39441(7) 0.29911(5) 0.05662(14) Uani d . 1 . .
I I1 0.25996(3) 0.24610(3) 0.48431(2) 0.04443(9) Uani d . 1 . .
S S1 0.32204(15) 0.50446(14) 0.15748(10) 0.0506(2) Uani d . 1 . .
S S2 0.66571(19) 0.27258(17) 0.17545(14) 0.0700(3) Uani d . 1 . .
N N1 0.1699(5) 0.6314(5) 0.3894(3) 0.0630(9) Uani d . 1 . .
H H1N 0.1014 0.6914 0.4341 0.076 Uiso calc R 1 . .
H H2N 0.2264 0.5829 0.4354 0.076 Uiso calc R 1 . .
N N2 0.7998(7) -0.0104(6) 0.1299(5) 0.0951(14) Uani d . 1 . .
H H4N 0.8061 -0.1057 0.1493 0.114 Uiso calc R 1 . .
H H3N 0.8657 0.0296 0.0657 0.114 Uiso calc R 1 . .
C C1 0.1880(5) 0.6143(5) 0.2521(4) 0.0431(8) Uani d . 1 . .
C C2 0.0847(6) 0.7033(6) 0.1807(4) 0.0571(10) Uani d . 1 . .
H H2A 0.0789 0.8118 0.2527 0.086 Uiso calc R 1 . .
H H2B -0.0449 0.6154 0.1393 0.086 Uiso calc R 1 . .
H H2C 0.1539 0.7397 0.1043 0.086 Uiso calc R 1 . .
C C3 0.6741(5) 0.0856(5) 0.2077(4) 0.0468(8) Uani d . 1 . .
C C4 0.5797(6) 0.0165(5) 0.3026(5) 0.0598(11) Uani d . 1 . .
H H4A 0.6185 -0.081 0.3132 0.09 Uiso calc R 1 . .
H H4B 0.4426 -0.0341 0.2694 0.09 Uiso calc R 1 . .
H H4C 0.6082 0.1134 0.3956 0.09 Uiso calc R 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0665(3) 0.0698(3) 0.0661(3) 0.0519(3) 0.0242(2) 0.0347(2)
I1 0.04608(14) 0.04576(14) 0.05233(15) 0.02577(10) 0.01561(10) 0.02035(10)
S1 0.0679(6) 0.0590(5) 0.0442(5) 0.0463(5) 0.0104(4) 0.0161(4)
S2 0.0910(8) 0.0752(7) 0.0923(8) 0.0642(7) 0.0551(7) 0.0528(6)
N1 0.079(2) 0.094(3) 0.0535(19) 0.069(2) 0.0212(17) 0.0304(18)
N2 0.109(4) 0.100(3) 0.111(3) 0.081(3) 0.033(3) 0.031(3)
C1 0.0469(19) 0.0430(18) 0.0461(19) 0.0268(16) 0.0011(15) 0.0122(15)
C2 0.070(3) 0.064(2) 0.057(2) 0.049(2) 0.0051(19) 0.0190(18)
C3 0.0453(19) 0.0481(19) 0.051(2) 0.0302(16) 0.0023(16) 0.0068(16)
C4 0.075(3) 0.049(2) 0.086(3) 0.044(2) 0.035(2) 0.038(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 S2 . 2.2458(11) ?
Cu1 S1 . 2.2579(9) ?
Cu1 I1 . 2.6370(5) ?
Cu1 I1 2_666 3.0016(6) ?
I1 Cu1 2_666 3.0017(6) ?
S1 C1 . 1.672(3) ?
S2 C3 . 1.650(4) ?
N1 C1 . 1.301(5) ?
N1 H1N . 0.86 ?
N1 H2N . 0.86 ?
N2 C3 . 1.494(5) ?
N2 H4N . 0.86 ?
N2 H3N . 0.86 ?
C1 C2 . 1.497(4) ?
C2 H2A . 0.96 ?
C2 H2B . 0.96 ?
C2 H2C . 0.96 ?
C3 C4 . 1.294(5) ?
C4 H4A . 0.96 ?
C4 H4B . 0.96 ?
C4 H4C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 Cu1 S1 . . 110.26(4) ?
S2 Cu1 I1 . . 121.38(3) ?
S1 Cu1 I1 . . 118.02(3) ?
S2 Cu1 I1 . 2_666 102.88(4) ?
S1 Cu1 I1 . 2_666 100.81(3) ?
I1 Cu1 I1 . 2_666 98.846(17) ?
Cu1 I1 Cu1 . 2_666 81.154(17) ?
C1 S1 Cu1 . . 111.24(12) ?
C3 S2 Cu1 . . 115.54(14) ?
C1 N1 H1N . . 120.0 ?
C1 N1 H2N . . 120.0 ?
H1N N1 H2N . . 120.0 ?
C3 N2 H4N . . 120.0 ?
C3 N2 H3N . . 120.0 ?
H4N N2 H3N . . 120.0 ?
N1 C1 C2 . . 116.4(3) ?
N1 C1 S1 . . 123.3(3) ?
C2 C1 S1 . . 120.4(3) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C4 C3 N2 . . 116.1(4) ?
C4 C3 S2 . . 123.3(3) ?
N2 C3 S2 . . 120.6(3) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?





