# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_systematic        ?
_chemical_name_common            JA81
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H5 Br Cu N S'
_chemical_formula_iupac          ?
_chemical_formula_weight         218.58
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'P 3 c 1'
_space_group_name_Hall           'P 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'

_cell_length_a                   19.9588(8)
_cell_length_b                   19.9588(8)
_cell_length_c                   7.6768(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2648.4(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    8152
_cell_measurement_theta_min      3.3484
_cell_measurement_theta_max      27.9157
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872

_exptl_absorpt_coefficient_mu    10.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_T_max  0.15

_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  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            38883
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_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             3245
_reflns_number_gt                2630
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.1004
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.000
_refine_ls_number_reflns         3245
_refine_ls_number_parameters     177
_refine_ls_number_restraints     25
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0680P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_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         1.123
_refine_diff_density_min         -0.696
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00140(14)
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(18)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_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 0.41021(4) 0.13889(4) 0.5218(3) 0.0319(4) Uani d . 1.0 . .
Cu Cu2 0.39539(4) -0.07682(4) 0.48460(14) 0.0312(3) Uani d . 1.0 . .
Cu Cu3 0.19427(4) -0.06211(4) 0.5115(7) 0.0359(4) Uani d . 1.0 . .
Br Br1 0.47024(4) 0.23800(5) 0.2696(3) 0.0286(4) Uani d . 1.0 . .
Br Br2 0.42879(6) -0.13683(4) 0.23571(9) 0.0271(3) Uani d . 1.0 . .
Br Br3 0.09855(11) -0.09800(10) 0.2622(6) 0.0320(3) Uani d . 1.0 . .
C C1 0.5513(3) 0.0969(4) 0.5285(10) 0.0288(15) Uani d . 1.0 . .
C C2 0.5930(4) 0.0542(4) 0.5042(11) 0.0360(15) Uani d . 1.0 . .
H H2D 0.6397 0.0857 0.4399 0.054 Uiso calc R 1.0 . .
H H2E 0.561 0.0074 0.4409 0.054 Uiso calc R 1.0 . .
H H2F 0.6056 0.0418 0.6158 0.054 Uiso calc R 1.0 . .
C C3 0.2120(3) -0.2179(3) 0.4748(8) 0.0242(14) Uani d . 1.0 . .
C C4 0.1276(4) -0.2597(4) 0.4952(10) 0.0357(16) Uani d . 1.0 . .
H H4A 0.106 -0.3091 0.4385 0.054 Uiso calc R 1.0 . .
H H4B 0.1068 -0.2302 0.4435 0.054 Uiso calc R 1.0 . .
H H4C 0.1148 -0.2672 0.6168 0.054 Uiso calc R 1.0 . .
C C5 0.2363(4) 0.1209(4) 0.5160(15) 0.0371(18) Uani d . 1.0 . .
C C6 0.2794(4) 0.2056(4) 0.5162(10) 0.0332(15) Uani d . 1.0 A .
H H6A 0.328 0.2237 0.4582 0.05 Uiso calc R 1.0 . .
H H6B 0.2884 0.224 0.6341 0.05 Uiso calc R 1.0 . .
H H6C 0.2499 0.2246 0.4564 0.05 Uiso calc R 1.0 . .
N N1 0.5909(3) 0.1697(5) 0.5720(13) 0.082(3) Uani d U 1.0 . .
H H1A 0.6402 0.1916 0.5857 0.098 Uiso calc R 1.0 . .
H H1B 0.5677 0.1958 0.5869 0.098 Uiso calc R 1.0 . .
N N2 0.2458(4) -0.2575(3) 0.4367(13) 0.085(4) Uani d U 1.0 . .
H H2A 0.2188 -0.3068 0.4241 0.102 Uiso calc R 1.0 . .
H H2B 0.2953 -0.2342 0.4242 0.102 Uiso calc R 1.0 . .
N N3A 0.1624(8) 0.0867(6) 0.459(4) 0.062(7) Uani d PU 0.61(4) A 1
H H3A1 0.1251 0.0696 0.5333 0.074 Uiso calc PR 0.61(4) A 1
H H3A2 0.1527 0.082 0.3496 0.074 Uiso calc PR 0.61(4) A 1
N N3B 0.1652(13) 0.0883(10) 0.593(4) 0.043(7) Uani d PU 0.39(4) A 2
H H3B1 0.1241 0.0692 0.5298 0.051 Uiso calc PR 0.39(4) A 2
H H3B2 0.1614 0.0868 0.7047 0.051 Uiso calc PR 0.39(4) A 2
S S1 0.45488(9) 0.05425(9) 0.4954(2) 0.0275(4) Uani d . 1.0 . .
S S2 0.26593(9) -0.12160(9) 0.5072(5) 0.0293(4) Uani d . 1.0 . .
S S3 0.27903(9) 0.06727(8) 0.5161(2) 0.0270(4) Uani d . 1.0 A .

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 0.0213(4) 0.0232(5) 0.0514(11) 0.0114(4) -0.0022(3) -0.0036(3)
Cu2 0.0210(4) 0.0214(4) 0.0496(9) 0.0094(3) 0.0007(3) -0.0023(3)
Cu3 0.0237(4) 0.0207(4) 0.0633(9) 0.0111(4) -0.0008(4) -0.0018(4)
Br1 0.0321(5) 0.0283(4) 0.0290(10) 0.0177(3) 0.0018(3) 0.0062(3)
Br2 0.0280(4) 0.0318(5) 0.0255(8) 0.0178(3) 0.0050(3) 0.0017(2)
Br3 0.0289(4) 0.0289(4) 0.0357(9) 0.0124(3) -0.0100(2) -0.0107(3)
C1 0.022(3) 0.023(4) 0.045(4) 0.014(3) 0.001(3) 0.003(3)
C2 0.026(4) 0.038(4) 0.052(4) 0.022(3) 0.000(3) 0.001(3)
C3 0.017(3) 0.017(3) 0.041(4) 0.011(3) 0.003(2) 0.003(2)
C4 0.017(3) 0.024(4) 0.055(4) 0.003(3) 0.002(3) 0.002(3)
C5 0.015(4) 0.024(3) 0.072(5) 0.009(3) 0.002(3) 0.000(3)
C6 0.033(4) 0.019(3) 0.048(4) 0.014(3) 0.000(3) 0.002(3)
N1 0.017(3) 0.041(5) 0.188(11) 0.015(3) -0.017(4) -0.044(5)
N2 0.022(4) 0.014(3) 0.215(12) 0.007(3) 0.023(4) -0.017(4)
N3A 0.015(6) 0.038(6) 0.14(2) 0.017(5) -0.021(8) -0.014(7)
N3B 0.028(10) 0.039(10) 0.067(16) 0.022(8) 0.019(10) 0.002(8)
S1 0.0169(7) 0.0174(8) 0.0491(10) 0.0091(6) -0.0042(6) -0.0034(6)
S2 0.0176(8) 0.0175(7) 0.0532(9) 0.0090(7) -0.0005(6) -0.0042(7)
S3 0.0186(8) 0.0172(8) 0.0459(10) 0.0095(7) 0.0005(6) 0.0008(6)

_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 S3 . 2.2711(18) ?
Cu1 S1 . 2.2793(17) ?
Cu1 Br1 5 2.5088(12) ?
Cu1 Br1 . 2.5935(12) ?
Cu2 S1 . 2.2702(18) ?
Cu2 S2 . 2.2795(17) ?
Cu2 Br2 . 2.5155(12) ?
Cu2 Br2 4_655 2.5863(13) ?
Cu3 S2 . 2.2702(18) ?
Cu3 S3 . 2.2723(17) ?
Cu3 Br3 . 2.5412(19) ?
Cu3 Br3 6 2.5549(19) ?
Br1 Cu1 5_554 2.5088(12) ?
Br2 Cu2 4_654 2.5863(13) ?
Br3 Cu3 6_554 2.5550(19) ?
C1 N1 . 1.303(11) ?
C1 C2 . 1.470(9) ?
C1 S1 . 1.689(6) ?
C2 H2D . 0.96 ?
C2 H2E . 0.96 ?
C2 H2F . 0.96 ?
C3 N2 . 1.303(10) ?
C3 C4 . 1.467(8) ?
C3 S2 . 1.688(6) ?
C4 H4A . 0.96 ?
C4 H4B . 0.96 ?
C4 H4C . 0.96 ?
C5 N3A . 1.351(15) ?
C5 N3B . 1.366(19) ?
C5 C6 . 1.463(9) ?
C5 S3 . 1.669(6) ?
C6 H6A . 0.96 ?
C6 H6B . 0.96 ?
C6 H6C . 0.96 ?
N1 H1A . 0.86 ?
N1 H1B . 0.86 ?
N2 H2A . 0.86 ?
N2 H2B . 0.86 ?
N3A H3A1 . 0.86 ?
N3A H3A2 . 0.86 ?
N3B H3B1 . 0.86 ?
N3B H3B2 . 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
S3 Cu1 S1 . . 106.67(6) ?
S3 Cu1 Br1 . 5 117.02(6) ?
S1 Cu1 Br1 . 5 113.54(6) ?
S3 Cu1 Br1 . . 114.40(6) ?
S1 Cu1 Br1 . . 107.23(6) ?
Br1 Cu1 Br1 5 . 97.62(3) ?
S1 Cu2 S2 . . 106.63(6) ?
S1 Cu2 Br2 . . 117.77(6) ?
S2 Cu2 Br2 . . 112.91(8) ?
S1 Cu2 Br2 . 4_655 113.66(6) ?
S2 Cu2 Br2 . 4_655 107.84(9) ?
Br2 Cu2 Br2 . 4_655 97.64(3) ?
S2 Cu3 S3 . . 106.79(7) ?
S2 Cu3 Br3 . . 115.03(8) ?
S3 Cu3 Br3 . . 111.08(11) ?
S2 Cu3 Br3 . 6 116.28(8) ?
S3 Cu3 Br3 . 6 109.78(11) ?
Br3 Cu3 Br3 . 6 97.74(3) ?
Cu1 Br1 Cu1 5_554 . 131.96(4) ?
Cu2 Br2 Cu2 . 4_654 131.96(4) ?
Cu3 Br3 Cu3 . 6_554 132.10(4) ?
N1 C1 C2 . . 118.3(6) ?
N1 C1 S1 . . 120.2(5) ?
C2 C1 S1 . . 121.4(5) ?
C1 C2 H2D . . 109.5 ?
C1 C2 H2E . . 109.5 ?
H2D C2 H2E . . 109.5 ?
C1 C2 H2F . . 109.5 ?
H2D C2 H2F . . 109.5 ?
H2E C2 H2F . . 109.5 ?
N2 C3 C4 . . 118.4(5) ?
N2 C3 S2 . . 119.6(4) ?
C4 C3 S2 . . 121.9(5) ?
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 ?
N3A C5 N3B . . 44.4(10) ?
N3A C5 C6 . . 116.5(7) ?
N3B C5 C6 . . 114.9(9) ?
N3A C5 S3 . . 117.0(7) ?
N3B C5 S3 . . 115.9(8) ?
C6 C5 S3 . . 123.2(5) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C1 N1 H1A . . 120.0 ?
C1 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
C3 N2 H2A . . 120.0 ?
C3 N2 H2B . . 120.0 ?
H2A N2 H2B . . 120.0 ?
C5 N3A H3A1 . . 120.0 ?
C5 N3A H3A2 . . 120.0 ?
H3A1 N3A H3A2 . . 120.0 ?
C5 N3B H3B1 . . 120.0 ?
C5 N3B H3B2 . . 120.0 ?
H3B1 N3B H3B2 . . 120.0 ?
C1 S1 Cu2 . . 113.2(2) ?
C1 S1 Cu1 . . 112.5(2) ?
Cu2 S1 Cu1 . . 133.18(8) ?
C3 S2 Cu3 . . 112.8(2) ?
C3 S2 Cu2 . . 112.8(2) ?
Cu3 S2 Cu2 . . 133.08(7) ?
C5 S3 Cu1 . . 113.2(3) ?
C5 S3 Cu3 . . 113.6(3) ?
Cu1 S3 Cu3 . . 133.19(7) ?

_database_code_depnum_ccdc_archive 'CCDC 990218'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_systematic        ?
_chemical_name_common            JA100
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H5 Cu I N S'
_chemical_formula_iupac          ?
_chemical_formula_weight         265.57
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   11.7896(2)
_cell_length_b                   11.7896(2)
_cell_length_c                   8.15090(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     981.15(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    925
_cell_measurement_theta_min      3.1607
_cell_measurement_theta_max      31.3171
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    2.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732

_exptl_absorpt_coefficient_mu    8.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_T_max  0.44

_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  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            28499
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         38.78
_diffrn_reflns_theta_full        38.78
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_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             3744
_reflns_number_gt                2448
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.1109
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_number_reflns         3744
_refine_ls_number_parameters     57
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0588P)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          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.857
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0052(5)
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)

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       'APEX2 v2010.9-1 (Bruker AXS)'
_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 0.45303(5) 0.13647(5) 0.53118(11) 0.03929(15) Uani d . 1 . .
I I1 0.29157(3) -0.00005(3) 0.28121(12) 0.03602(9) Uani d . 1 . .
C C1 0.3584(4) 0.3586(5) 0.5312(8) 0.0338(9) Uani d . 1 . .
C C2 0.3629(5) 0.4866(5) 0.5312(9) 0.0420(10) Uani d . 1 . .
H H2A 0.2796 0.4744 0.4965 0.063 Uiso calc R 1 . .
H H2B 0.4299 0.5455 0.4572 0.063 Uiso calc R 1 . .
H H2C 0.382 0.5228 0.6399 0.063 Uiso calc R 1 . .
N N1 0.2415(6) 0.2482(6) 0.533(2) 0.097(3) Uani d . 1 . .
H H1A 0.1707 0.2524 0.5346 0.116 Uiso calc R 1 . .
H H1B 0.2373 0.1732 0.5333 0.116 Uiso calc R 1 . .
S S1 0.49600(11) 0.34877(11) 0.53131(18) 0.0386(3) 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 0.0280(3) 0.0290(3) 0.0625(3) 0.0154(2) 0.0001(3) 0.0003(3)
I1 0.03941(16) 0.03501(15) 0.03229(12) 0.01759(12) -0.00370(11) -0.00721(8)
C1 0.0236(18) 0.0276(19) 0.052(3) 0.0142(17) 0.0021(17) 0.0008(17)
C2 0.037(2) 0.034(2) 0.062(3) 0.0221(19) 0.000(2) 0.002(2)
N1 0.025(2) 0.037(3) 0.231(11) 0.018(2) 0.007(4) 0.005(5)
S1 0.0208(4) 0.0211(4) 0.0733(8) 0.0100(3) 0.0002(4) 0.0000(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
Cu1 S1 2_655 2.2760(13) ?
Cu1 S1 . 2.2920(12) ?
Cu1 I1 . 2.7021(11) ?
Cu1 I1 5 2.7019(11) ?
I1 Cu1 5_554 2.7020(11) ?
C1 N1 . 1.342(8) ?
C1 C2 . 1.483(6) ?
C1 S1 . 1.683(4) ?
C2 H2A . 0.96 ?
C2 H2B . 0.96 ?
C2 H2C . 0.96 ?
N1 H1A . 0.86 ?
N1 H1B . 0.86 ?
S1 Cu1 3_665 2.2760(13) ?

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
S1 Cu1 S1 2_655 . 106.20(5) ?
S1 Cu1 I1 2_655 . 115.55(5) ?
S1 Cu1 I1 . . 110.86(5) ?
S1 Cu1 I1 2_655 5 115.51(5) ?
S1 Cu1 I1 . 5 110.80(5) ?
I1 Cu1 I1 . 5 97.902(18) ?
Cu1 I1 Cu1 . 5_554 132.02(2) ?
N1 C1 C2 . . 118.9(4) ?
N1 C1 S1 . . 119.4(4) ?
C2 C1 S1 . . 121.7(4) ?
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 ?
C1 N1 H1A . . 120.0 ?
C1 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
C1 S1 Cu1 . 3_665 113.81(18) ?
C1 S1 Cu1 . . 112.38(18) ?
Cu1 S1 Cu1 3_665 . 133.80(5) ?

_database_code_depnum_ccdc_archive 'CCDC 990219'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_systematic        ?
_chemical_name_common            AgTAA
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H5 Ag Cl N S'
_chemical_formula_iupac          ?
_chemical_formula_weight         218.45

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, z+1/2'
'-x, -y, -z'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'
'x, y, -z-1/2'

_cell_length_a                   8.8371(3)
_cell_length_b                   8.4068(2)
_cell_length_c                   7.4343(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     552.31(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1965
_cell_measurement_theta_min      2.3046
_cell_measurement_theta_max      25.6826
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light bronze'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416

_exptl_absorpt_coefficient_mu    4.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.96

_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  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            6752
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_full        25.32
_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       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8

_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             549
_reflns_number_gt                470
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0785
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_number_reflns         549
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0414P)²+2.0196P] 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         1.216
_refine_diff_density_min         -0.914
_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'
Ag Ag -0.8971 1.1015 '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
Ag Ag1 0.37855(6) 0.20252(6) 0.75 0.0498(3) Uani d S 1 . .
C C1 0.7545(8) 0.3162(7) 0.75 0.0340(16) Uani d S 1 . .
C C2 0.7716(9) 0.1399(8) 0.75 0.051(2) Uani d S 1 . .
H H2A 0.7593 0.1003 0.8703 0.077 Uiso calc PR 0.5 . .
H H2B 0.8704 0.1122 0.7064 0.077 Uiso calc PR 0.5 . .
H H2C 0.696 0.0935 0.6734 0.077 Uiso calc PR 0.5 . .
Cl Cl2 0.1661(2) 0.25 1.0 0.0366(4) Uani d S 1 . .
N N1 0.8755(7) 0.3984(8) 0.75 0.087(4) Uani d S 1 . .
H H1A 0.9621 0.3517 0.75 0.105 Uiso calc SR 1 . .
H H1B 0.8707 0.5006 0.75 0.105 Uiso calc SR 1 . .
S S1 0.58244(19) 0.40372(19) 0.75 0.0426(5) Uani d S 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
Ag1 0.0292(4) 0.0274(3) 0.0929(6) -0.0042(2) 0 0
C1 0.028(4) 0.019(3) 0.055(4) 0.000(3) 0 0
C2 0.037(4) 0.020(3) 0.097(7) 0.001(3) 0 0
Cl2 0.0343(9) 0.0373(8) 0.0382(9) 0 0 -0.0028(7)
N1 0.019(3) 0.024(3) 0.219(11) 0.001(3) 0 0
S1 0.0217(9) 0.0188(8) 0.0874(15) -0.0010(7) 0 0

_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
Ag1 S1 . 2.4713(17) ?
Ag1 S1 6_655 2.5355(17) ?
Ag1 Cl2 . 2.6721(13) ?
Ag1 Cl2 7_565 2.6721(13) ?
C1 N1 . 1.274(9) ?
C1 C2 . 1.490(9) ?
C1 S1 . 1.689(7) ?
C2 H2A . 0.96 ?
C2 H2B . 0.96 ?
C2 H2C . 0.96 ?
Cl2 Ag1 2_557 2.6721(13) ?
N1 H1A . 0.86 ?
N1 H1B . 0.86 ?
S1 Ag1 6_665 2.5355(17) ?

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
S1 Ag1 S1 . 6_655 125.38(3) ?
S1 Ag1 Cl2 . . 114.21(3) ?
S1 Ag1 Cl2 6_655 . 104.10(3) ?
S1 Ag1 Cl2 . 7_565 114.21(3) ?
S1 Ag1 Cl2 6_655 7_565 104.10(3) ?
Cl2 Ag1 Cl2 . 7_565 88.14(5) ?
N1 C1 C2 . . 117.0(6) ?
N1 C1 S1 . . 121.3(5) ?
C2 C1 S1 . . 121.7(5) ?
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 ?
Ag1 Cl2 Ag1 2_557 . 90.70(6) ?
C1 N1 H1A . . 120.0 ?
C1 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
C1 S1 Ag1 . . 111.0(2) ?
C1 S1 Ag1 . 6_665 108.0(2) ?
Ag1 S1 Ag1 . 6_665 141.01(7) ?

_database_code_depnum_ccdc_archive 'CCDC 990220'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_I
_chemical_name_systematic        ?
_chemical_name_common            AgBrTAA_py
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H5 Ag Br N S'
_chemical_formula_iupac          ?
_chemical_formula_weight         262.91

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   8.9917(2)
_cell_length_b                   8.4982(2)
_cell_length_c                   7.7639(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     593.26(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    129
_cell_measurement_theta_min      3.3243
_cell_measurement_theta_max      20.0691
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    2.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488

_exptl_absorpt_coefficient_mu    10.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.49

_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  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            6569
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_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             726
_reflns_number_gt                618
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0767
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_number_reflns         726
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0514P)²+0.0831P] 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         0.936
_refine_diff_density_min         -1.244
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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       'APEX2 v2010.9-1 (Bruker AXS)'
_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
Ag Ag1 0.38167(5) 0.30457(6) 0.25 0.0480(2) Uani d S 1 . .
Br Br1 0.16901(7) 0.25 0 0.0369(2) Uani d S 1 . .
S S3 0.41910(16) 0.60159(17) 0.25 0.0482(5) Uani d S 1 . .
C C1 0.2487(6) 0.6883(6) 0.25 0.0318(11) Uani d S 1 . .
C C2 0.2315(8) 0.8624(7) 0.25 0.0544(18) Uani d S 1 . .
H H2A 0.1332 0.8894 0.2118 0.082 Uiso calc PR 0.5 . .
H H2B 0.3035 0.9082 0.1737 0.082 Uiso calc PR 0.5 . .
H H2C 0.2467 0.9019 0.3645 0.082 Uiso calc PR 0.5 . .
N N1 0.1313(6) 0.6045(7) 0.25 0.077(2) Uani d S 1 . .
H H1A 0.0453 0.6488 0.25 0.093 Uiso calc SR 1 . .
H H1B 0.1381 0.5036 0.25 0.093 Uiso calc SR 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
Ag1 0.0277(3) 0.0297(3) 0.0867(4) 0.00462(19) 0 0
Br1 0.0363(4) 0.0403(4) 0.0342(3) 0 0 -0.0017(2)
S3 0.0198(7) 0.0215(7) 0.1033(14) -0.0006(6) 0 0
C1 0.021(3) 0.027(3) 0.047(3) 0.000(2) 0 0
C2 0.036(4) 0.027(3) 0.100(6) 0.000(3) 0 0
N1 0.019(3) 0.028(3) 0.185(8) 0.007(2) 0 0

_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
Ag1 S3 3_645 2.4869(15) ?
Ag1 S3 . 2.5465(15) ?
Ag1 Br1 6_556 2.7638(5) ?
Ag1 Br1 . 2.7638(5) ?
Br1 Ag1 7_565 2.7639(5) ?
S3 C1 . 1.701(6) ?
S3 Ag1 3_655 2.4869(15) ?
C1 N1 . 1.273(8) ?
C1 C2 . 1.487(8) ?

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
S3 Ag1 S3 3_645 . 126.32(3) ?
S3 Ag1 Br1 3_645 6_556 112.46(3) ?
S3 Ag1 Br1 . 6_556 104.94(3) ?
S3 Ag1 Br1 3_645 . 112.46(3) ?
S3 Ag1 Br1 . . 104.94(3) ?
Br1 Ag1 Br1 6_556 . 89.22(2) ?
Ag1 Br1 Ag1 . 7_565 92.45(2) ?
C1 S3 Ag1 . 3_655 110.4(2) ?
C1 S3 Ag1 . . 108.1(2) ?
Ag1 S3 Ag1 3_655 . 141.51(6) ?
N1 C1 C2 . . 118.1(5) ?
N1 C1 S3 . . 120.3(5) ?
C2 C1 S3 . . 121.6(4) ?

_database_code_depnum_ccdc_archive 'CCDC 990221'
