 
data_TTF1_complex
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
(TTF1)(CuBr4)
;
_chemical_name_common             '(TTF1)(CuBr4)'
_chemical_melting_point           '392 (decomposed)'
_chemical_formula_moiety          'C30 H20 S8 Cu Br4'
_chemical_formula_sum             'C30 H20 S8 Cu Br4'
_chemical_formula_weight          1020.12
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'  -1.9646   0.5888
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br'  'Br'  -0.6763   1.2805
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.3331   0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            'orthorhombic'
_symmetry_space_group_name_H-M    'Pbcn'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z-1/2'
 '-x-1/2, y-1/2, z'
 'x, -y, z-1/2'
 
_cell_length_a                    21.0945(5)
_cell_length_b                    13.8077(7)
_cell_length_c                    12.4172(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      3616.7(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     4293
_cell_measurement_theta_min       5.2210
_cell_measurement_theta_max       72.5460
 
_exptl_crystal_description        'needle'
_exptl_crystal_colour             'black'
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.873
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1988
_exptl_absorpt_coefficient_mu     10.522
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.31797
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

 
_exptl_special_details
;
The black needle-like single crystals were obtained by a two-layer
diffusion method.
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_radiation_source 'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measurement_method        'ω scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             11034
_diffrn_reflns_av_R_equivalents   0.0241
_diffrn_reflns_av_sigmaI/netI     0.0262
_diffrn_reflns_limit_h_min        -26
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          5.23
_diffrn_reflns_theta_max          72.67
_reflns_number_total              3582
_reflns_number_gt                 2989
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution     'SIR2004'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep3'
_computing_publication_material   'Ortep3'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0526P)²+6.2488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3582
_refine_ls_number_parameters      195
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0550
_refine_ls_R_factor_gt            0.0458
_refine_ls_wR_factor_ref          0.1261
_refine_ls_wR_factor_gt           0.1168
_refine_ls_goodness_of_fit_ref    1.045
_refine_ls_restrained_S_all       1.045
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.52752(19) 0.5125(3) 0.5299(3) 0.0481(9) Uani 1 1 d . . .
C2 C 0.6072(2) 0.6001(3) 0.6470(4) 0.0579(11) Uani 1 1 d . . .
C3 C 0.6396(2) 0.5253(3) 0.6004(4) 0.0574(10) Uani 1 1 d . . .
C4 C 0.6129(2) 0.7889(3) 0.7227(4) 0.0597(11) Uani 1 1 d . . .
C5 C 0.6081(3) 0.8270(5) 0.6220(5) 0.0865(18) Uani 1 1 d . . .
H5 H 0.6155 0.7895 0.5610 0.104 Uiso 1 1 calc R . .
C6 C 0.5916(4) 0.9243(7) 0.6140(8) 0.121(3) Uani 1 1 d . . .
H6 H 0.5883 0.9530 0.5465 0.145 Uiso 1 1 calc R . .
C7 C 0.5804(5) 0.9778(6) 0.7033(12) 0.151(5) Uani 1 1 d . . .
H7 H 0.5700 1.0429 0.6962 0.182 Uiso 1 1 calc R . .
C8 C 0.5841(5) 0.9383(8) 0.8022(11) 0.157(5) Uani 1 1 d . . .
H8 H 0.5761 0.9758 0.8629 0.188 Uiso 1 1 calc R . .
C9 C 0.5998(3) 0.8410(5) 0.8129(5) 0.0920(19) Uani 1 1 d . . .
H9 H 0.6014 0.8122 0.8805 0.110 Uiso 1 1 calc R . .
C10 C 0.7339(2) 0.4027(4) 0.5398(5) 0.0691(13) Uani 1 1 d . . .
C11 C 0.7125(3) 0.3116(4) 0.5688(6) 0.0854(17) Uani 1 1 d . . .
H11 H 0.6890 0.3027 0.6314 0.102 Uiso 1 1 calc R . .
C12 C 0.7267(4) 0.2345(5) 0.5029(7) 0.104(2) Uani 1 1 d . . .
H12 H 0.7112 0.1733 0.5201 0.125 Uiso 1 1 calc R . .
C13 C 0.7626(4) 0.2456(7) 0.4143(7) 0.110(3) Uani 1 1 d . . .
H13 H 0.7725 0.1920 0.3723 0.132 Uiso 1 1 calc R . .
C14 C 0.7848(3) 0.3358(8) 0.3849(6) 0.112(3) Uani 1 1 d . . .
H14 H 0.8098 0.3429 0.3237 0.134 Uiso 1 1 calc R . .
C15 C 0.7695(3) 0.4168(6) 0.4480(6) 0.0908(18) Uani 1 1 d . . .
H15 H 0.7831 0.4784 0.4284 0.109 Uiso 1 1 calc R . .
Cu Cu 0.5000 0.70680(7) 0.2500 0.0582(3) Uani 1 2 d S . .
Br1 Br 0.40608(3) 0.62554(5) 0.19105(5) 0.0783(2) Uani 1 1 d . . .
Br2 Br 0.46607(4) 0.77508(4) 0.41540(5) 0.0931(3) Uani 1 1 d . . .
S1 S 0.59618(5) 0.45095(8) 0.51858(10) 0.0595(3) Uani 1 1 d . . .
S2 S 0.52912(6) 0.60988(9) 0.61258(9) 0.0604(3) Uani 1 1 d . . .
S3 S 0.64145(8) 0.67029(10) 0.74727(12) 0.0823(5) Uani 1 1 d . . .
S4 S 0.71924(6) 0.50220(11) 0.62710(14) 0.0794(4) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 C1 1.420(8) 5_666 ?
C1 S1 1.685(4) . ?
C1 S2 1.692(4) . ?
C2 C3 1.368(6) . ?
C2 S2 1.708(5) . ?
C2 S3 1.735(5) . ?
C3 S1 1.710(5) . ?
C3 S4 1.741(5) . ?
C4 C9 1.359(8) . ?
C4 C5 1.361(8) . ?
C4 S3 1.771(5) . ?
C5 C6 1.392(10) . ?
C6 C7 1.353(14) . ?
C7 C8 1.345(14) . ?
C8 C9 1.390(12) . ?
C10 C15 1.380(8) . ?
C10 C11 1.385(8) . ?
C10 S4 1.777(6) . ?
C11 C12 1.376(9) . ?
C12 C13 1.344(11) . ?
C13 C14 1.380(12) . ?
C14 C15 1.402(11) . ?
Cu Br2 2.3704(7) . ?
Cu Br2 2.3704(7) 4_655 ?
Cu Br1 2.3917(7) 4_655 ?
Cu Br1 2.3917(7) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1 C1 S1 122.4(4) 5_666 . ?
C1 C1 S2 121.8(4) 5_666 . ?
S1 C1 S2 115.7(2) . . ?
C3 C2 S2 115.8(3) . . ?
C3 C2 S3 121.2(4) . . ?
S2 C2 S3 122.5(3) . . ?
C2 C3 S1 115.9(4) . . ?
C2 C3 S4 122.6(4) . . ?
S1 C3 S4 121.4(3) . . ?
C9 C4 C5 122.5(6) . . ?
C9 C4 S3 114.7(5) . . ?
C5 C4 S3 122.7(4) . . ?
C4 C5 C6 117.2(7) . . ?
C7 C6 C5 120.8(8) . . ?
C8 C7 C6 121.2(8) . . ?
C7 C8 C9 119.5(9) . . ?
C4 C9 C8 118.8(8) . . ?
C15 C10 C11 121.4(6) . . ?
C15 C10 S4 119.3(5) . . ?
C11 C10 S4 119.2(5) . . ?
C12 C11 C10 118.5(7) . . ?
C13 C12 C11 121.4(8) . . ?
C12 C13 C14 120.7(8) . . ?
C13 C14 C15 119.6(8) . . ?
C10 C15 C14 118.3(7) . . ?
Br2 Cu Br2 133.13(5) . 4_655 ?
Br2 Cu Br1 99.88(2) . 4_655 ?
Br2 Cu Br1 101.63(3) 4_655 4_655 ?
Br2 Cu Br1 101.63(3) . . ?
Br2 Cu Br1 99.88(2) 4_655 . ?
Br1 Cu Br1 124.04(5) 4_655 . ?
C1 S1 C3 96.2(2) . . ?
C1 S2 C2 96.2(2) . . ?
C2 S3 C4 104.6(2) . . ?
C3 S4 C10 101.1(2) . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              72.67
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.958
_refine_diff_density_min   -0.872
_refine_diff_density_rms    0.081


#==============================================================================

#     End of CIF

#==============================================================================


 
data_TTF2_complex
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
(TTF2)(CuBr4)
;
_chemical_name_common             '(TTF2)(CuBr4)'
_chemical_melting_point           '493 (decomposed)'
_chemical_formula_moiety          'C34 H28 Br4 Cu S8'
_chemical_formula_sum             'C34 H28 Br4 Cu S8'
_chemical_formula_weight          1076.22
 
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'
 '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'
 
_symmetry_cell_setting            'monoclinic'
_symmetry_space_group_name_H-M    'I2/a'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'
 
_cell_length_a                    13.9096(7)
_cell_length_b                    14.1046(7)
_cell_length_c                    21.0770(10)
_cell_angle_alpha                 90.00
_cell_angle_beta                  107.985(6)
_cell_angle_gamma                 90.00
_cell_volume                      3933.0(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1851
_cell_measurement_theta_min       3.5650
_cell_measurement_theta_max       24.1940
 
_exptl_crystal_description        'needle'
_exptl_crystal_colour             'black'
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.02
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.818
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2116
_exptl_absorpt_coefficient_mu     5.069
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.6099
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source 'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measurement_method        'ω scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             8002
_diffrn_reflns_av_R_equivalents   0.0417
_diffrn_reflns_av_sigmaI/netI     0.0781
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_theta_min          3.12
_diffrn_reflns_theta_max          28.67
_reflns_number_total              4302
_reflns_number_gt                 2400
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution     'SIR2004'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep3'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0310P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4302
_refine_ls_number_parameters      213
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1102
_refine_ls_R_factor_gt            0.0494
_refine_ls_wR_factor_ref          0.1037
_refine_ls_wR_factor_gt           0.0831
_refine_ls_goodness_of_fit_ref    0.974
_refine_ls_restrained_S_all       0.974
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.4608(4) 0.4817(3) 0.47244(19) 0.0411(12) Uani 1 1 d . . .
C2 C 0.3537(4) 0.4384(3) 0.3556(2) 0.0461(13) Uani 1 1 d . . .
C3 C 0.3224(4) 0.3809(3) 0.3974(2) 0.0487(13) Uani 1 1 d . . .
C4 C 0.3626(4) 0.5321(4) 0.2435(2) 0.0529(14) Uani 1 1 d . . .
C5 C 0.4624(5) 0.5271(5) 0.2457(2) 0.0681(17) Uani 1 1 d . . .
H5 H 0.5007 0.4737 0.2632 0.082 Uiso 1 1 calc R . .
C6 C 0.5058(5) 0.6028(6) 0.2216(3) 0.081(2) Uani 1 1 d . . .
H6 H 0.5737 0.6015 0.2240 0.098 Uiso 1 1 calc R . .
C7 C 0.4461(6) 0.6791(5) 0.1944(3) 0.084(2) Uani 1 1 d . . .
H7 H 0.4739 0.7296 0.1776 0.100 Uiso 1 1 calc R . .
C8 C 0.3473(5) 0.6822(5) 0.1914(3) 0.0746(18) Uani 1 1 d . . .
H8 H 0.3088 0.7347 0.1722 0.089 Uiso 1 1 calc R . .
C9 C 0.3019(4) 0.6098(4) 0.2162(2) 0.0592(15) Uani 1 1 d . . .
C10 C 0.1929(4) 0.6166(4) 0.2129(3) 0.0750(18) Uani 1 1 d . . .
H10A H 0.1653 0.6755 0.1924 0.112 Uiso 1 1 calc R . .
H10B H 0.1875 0.6138 0.2572 0.112 Uiso 1 1 calc R . .
H10C H 0.1560 0.5648 0.1870 0.112 Uiso 1 1 calc R . .
C11 C 0.2653(4) 0.1921(4) 0.3967(2) 0.0504(14) Uani 1 1 d . . .
C12 C 0.3659(5) 0.1702(4) 0.4105(3) 0.0634(16) Uani 1 1 d . . .
H12 H 0.4113 0.2166 0.4067 0.076 Uiso 1 1 calc R . .
C13 C 0.3996(6) 0.0802(5) 0.4299(3) 0.080(2) Uani 1 1 d . . .
H13 H 0.4679 0.0656 0.4405 0.096 Uiso 1 1 calc R . .
C14 C 0.3309(7) 0.0117(5) 0.4335(3) 0.087(2) Uani 1 1 d . . .
H14 H 0.3525 -0.0499 0.4460 0.105 Uiso 1 1 calc R . .
C15 C 0.2310(6) 0.0344(5) 0.4186(3) 0.078(2) Uani 1 1 d . . .
H15 H 0.1856 -0.0130 0.4207 0.094 Uiso 1 1 calc R . .
C16 C 0.1946(5) 0.1242(4) 0.4007(2) 0.0558(15) Uani 1 1 d . . .
C17 C 0.0850(5) 0.1480(5) 0.3856(3) 0.089(2) Uani 1 1 d . . .
H17A H 0.0748 0.2140 0.3744 0.133 Uiso 1 1 calc R . .
H17B H 0.0640 0.1349 0.4240 0.133 Uiso 1 1 calc R . .
H17C H 0.0459 0.1103 0.3487 0.133 Uiso 1 1 calc R . .
S1 S 0.38107(11) 0.39726(10) 0.48046(6) 0.0593(4) Uani 1 1 d . . .
S2 S 0.44612(10) 0.51840(9) 0.39352(6) 0.0514(4) Uani 1 1 d . . .
S3 S 0.30597(13) 0.43104(11) 0.26872(6) 0.0679(5) Uani 1 1 d . . .
S4 S 0.21632(12) 0.30766(11) 0.36994(8) 0.0765(5) Uani 1 1 d . . .
Cu Cu 0.7500 0.33369(6) 0.5000 0.0508(3) Uani 1 2 d S . .
Br1 Br 0.61243(5) 0.26528(4) 0.52651(3) 0.0765(2) Uani 1 1 d . . .
Br2 Br 0.83063(5) 0.42023(4) 0.60111(3) 0.0631(2) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 C1 1.423(8) 5_666 ?
C1 S1 1.671(5) . ?
C1 S2 1.693(4) . ?
C2 C3 1.364(6) . ?
C2 S2 1.712(5) . ?
C2 S3 1.747(4) . ?
C3 S1 1.703(4) . ?
C3 S4 1.747(5) . ?
C4 C5 1.377(7) . ?
C4 C9 1.394(7) . ?
C4 S3 1.788(6) . ?
C5 C6 1.396(8) . ?
C6 C7 1.372(9) . ?
C7 C8 1.357(9) . ?
C8 C9 1.385(8) . ?
C9 C10 1.499(7) . ?
C11 C12 1.373(7) . ?
C11 C16 1.394(7) . ?
C11 S4 1.790(5) . ?
C12 C13 1.372(7) . ?
C13 C14 1.378(9) . ?
C14 C15 1.365(9) . ?
C15 C16 1.373(8) . ?
C16 C17 1.496(8) . ?
Cu Br1 2.3590(7) . ?
Cu Br1 2.3590(7) 2_656 ?
Cu Br2 2.4111(7) . ?
Cu Br2 2.4111(7) 2_656 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1 C1 S1 122.8(4) 5_666 . ?
C1 C1 S2 121.3(5) 5_666 . ?
S1 C1 S2 115.8(2) . . ?
C3 C2 S2 115.7(3) . . ?
C3 C2 S3 123.3(4) . . ?
S2 C2 S3 121.1(3) . . ?
C2 C3 S1 115.9(4) . . ?
C2 C3 S4 122.8(4) . . ?
S1 C3 S4 120.6(3) . . ?
C5 C4 C9 122.0(6) . . ?
C5 C4 S3 118.8(5) . . ?
C9 C4 S3 118.9(5) . . ?
C4 C5 C6 119.5(6) . . ?
C7 C6 C5 118.6(7) . . ?
C8 C7 C6 121.2(7) . . ?
C7 C8 C9 122.1(6) . . ?
C8 C9 C4 116.5(6) . . ?
C8 C9 C10 120.5(6) . . ?
C4 C9 C10 123.0(6) . . ?
C12 C11 C16 121.6(5) . . ?
C12 C11 S4 122.4(5) . . ?
C16 C11 S4 116.0(5) . . ?
C13 C12 C11 120.2(6) . . ?
C12 C13 C14 119.1(7) . . ?
C15 C14 C13 119.8(7) . . ?
C14 C15 C16 122.8(7) . . ?
C15 C16 C11 116.3(6) . . ?
C15 C16 C17 122.0(6) . . ?
C11 C16 C17 121.6(6) . . ?
C1 S1 C3 96.6(2) . . ?
C1 S2 C2 95.9(2) . . ?
C2 S3 C4 101.8(2) . . ?
C3 S4 C11 103.5(2) . . ?
Br1 Cu Br1 131.71(5) . 2_656 ?
Br1 Cu Br2 100.82(2) . . ?
Br1 Cu Br2 103.09(2) 2_656 . ?
Br1 Cu Br2 103.09(2) . 2_656 ?
Br1 Cu Br2 100.82(2) 2_656 2_656 ?
Br2 Cu Br2 119.17(4) . 2_656 ?
 
_diffrn_measured_fraction_theta_max    0.847
_diffrn_reflns_theta_full              26.3154
_diffrn_measured_fraction_theta_full   0.966
_refine_diff_density_max    0.590
_refine_diff_density_min   -0.475
_refine_diff_density_rms    0.084

#==============================================================================

#     End of CIF

#==============================================================================

 
data_TTF3_complex_173K
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
(TTF3)(CuBr4)0.5(CuBr3)THF
;
_chemical_name_common             '(TTF3)(CuBr4)0.5(CuBr3)THF'
_chemical_melting_point           '497 (decomposed)'
_chemical_formula_moiety          'C76 H72 Br10 Cu3 O2 S16'
_chemical_formula_sum             'C76 H72 Br10 Cu3 O2 S16'
_chemical_formula_weight          2520.02
 
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'
 'Br'  'Br'  -0.2901   2.4595
 '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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            'Triclinic'
_symmetry_space_group_name_H-M    'P-1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    13.0614(6)
_cell_length_b                    13.3435(6)
_cell_length_c                    14.5787(7)
_cell_angle_alpha                 102.051(6)
_cell_angle_beta                  92.764(6)
_cell_angle_gamma                 116.503(7)
_cell_volume                      2194.51(18)
_cell_formula_units_Z             1
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     4697
_cell_measurement_theta_min       3.8010
_cell_measurement_theta_max       28.1220
 
_exptl_crystal_description        'needle'
_exptl_crystal_colour             'black'
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.07
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.907
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1237
_exptl_absorpt_coefficient_mu     5.698
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.37354
_exptl_absorpt_correction_T_max   0.92471
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
; 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source 'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measurement_method        'ω scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             21273
_diffrn_reflns_av_R_equivalents   0.0414
_diffrn_reflns_av_sigmaI/netI     0.0733
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.40
_diffrn_reflns_theta_max          28.87
_reflns_number_total              10203
_reflns_number_gt                 7423
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution     'SIR2004'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep3'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0435P)²+8.5145P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          10203
_refine_ls_number_parameters      488
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0834
_refine_ls_R_factor_gt            0.0532
_refine_ls_wR_factor_ref          0.1287
_refine_ls_wR_factor_gt           0.1133
_refine_ls_goodness_of_fit_ref    1.035
_refine_ls_restrained_S_all       1.035
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Br5 Br 0.33810(5) 0.63362(5) 0.46159(4) 0.02416(14) Uani 1 1 d . . .
Br3 Br 0.08690(5) 0.40258(5) 0.29514(5) 0.02535(15) Uani 1 1 d . . .
Br1 Br 0.35635(5) 0.45988(6) -0.12950(5) 0.03014(16) Uani 1 1 d . . .
Br4 Br 0.25851(5) 0.77261(5) 0.30437(5) 0.02836(15) Uani 1 1 d . . .
Cu2 Cu 0.17783(6) 0.60464(6) 0.36065(5) 0.02053(17) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.5000 0.0000 0.0291(3) Uani 1 2 d S . .
Br2 Br 0.40533(7) 0.29580(6) -0.00145(6) 0.0468(2) Uani 1 1 d . . .
S3 S 0.46832(11) 0.67935(11) 0.23225(10) 0.0169(3) Uani 1 1 d . . .
S2 S 0.27914(12) 0.64154(11) 0.05881(10) 0.0202(3) Uani 1 1 d . . .
S1 S 0.16110(12) 0.39904(11) 0.04854(10) 0.0195(3) Uani 1 1 d . . .
S4 S 0.35234(11) 0.43457(11) 0.21577(10) 0.0174(3) Uani 1 1 d . . .
S7 S 0.64578(12) 0.72489(12) 0.39519(11) 0.0229(3) Uani 1 1 d . . .
S8 S 0.52263(12) 0.45362(12) 0.37390(11) 0.0234(3) Uani 1 1 d . . .
S6 S 0.11753(12) 0.61587(13) -0.11078(12) 0.0269(4) Uani 1 1 d . . .
S5 S -0.00630(12) 0.34709(12) -0.12809(11) 0.0237(3) Uani 1 1 d . . .
C1 C 0.2729(4) 0.5316(4) 0.1028(4) 0.0169(11) Uani 1 1 d . . .
C3 C 0.1663(4) 0.5586(4) -0.0330(4) 0.0167(11) Uani 1 1 d . . .
C4 C 0.3568(4) 0.5469(4) 0.1764(4) 0.0154(11) Uani 1 1 d . . .
C2 C 0.1103(4) 0.4418(5) -0.0386(4) 0.0159(11) Uani 1 1 d . . .
C6 C 0.4700(4) 0.5137(5) 0.3019(4) 0.0166(11) Uani 1 1 d . . .
C5 C 0.5256(4) 0.6324(4) 0.3097(4) 0.0150(11) Uani 1 1 d . . .
C14 C 0.2447(5) 0.7453(5) -0.1111(4) 0.0208(12) Uani 1 1 d . . .
C21 C 0.6751(5) 0.8623(5) 0.3765(4) 0.0203(12) Uani 1 1 d . . .
C28 C 0.3982(5) 0.3198(5) 0.3677(4) 0.0183(12) Uani 1 1 d . . .
C7 C -0.0205(5) 0.2096(5) -0.1233(4) 0.0209(12) Uani 1 1 d . . .
C29 C 0.2938(5) 0.3155(5) 0.3856(4) 0.0206(12) Uani 1 1 d . . .
H29 H 0.2851 0.3823 0.3968 0.025 Uiso 1 1 calc R . .
C24 C 0.7355(5) 1.0843(5) 0.3599(4) 0.0258(13) Uani 1 1 d . . .
O1 O 0.0337(3) 0.6151(4) 0.4035(4) 0.0377(12) Uani 1 1 d . . .
C33 C 0.4116(5) 0.2200(5) 0.3505(4) 0.0238(13) Uani 1 1 d . . .
H33 H 0.4817 0.2233 0.3369 0.029 Uiso 1 1 calc R . .
C30 C 0.2021(5) 0.2103(5) 0.3865(4) 0.0270(14) Uani 1 1 d . . .
H30 H 0.1309 0.2068 0.3964 0.032 Uiso 1 1 calc R . .
C12 C -0.1298(5) 0.1248(5) -0.1179(4) 0.0263(14) Uani 1 1 d . . .
H12 H -0.1912 0.1421 -0.1134 0.032 Uiso 1 1 calc R . .
C15 C 0.2345(5) 0.8462(5) -0.0988(5) 0.0274(14) Uani 1 1 d . . .
H15 H 0.1651 0.8457 -0.0863 0.033 Uiso 1 1 calc R . .
C9 C 0.0524(6) 0.0730(5) -0.1304(4) 0.0291(14) Uani 1 1 d . . .
H9 H 0.1142 0.0563 -0.1340 0.035 Uiso 1 1 calc R . .
C22 C 0.6125(5) 0.9175(5) 0.4139(5) 0.0309(15) Uani 1 1 d . . .
H22 H 0.5507 0.8807 0.4446 0.037 Uiso 1 1 calc R . .
C8 C 0.0704(5) 0.1831(5) -0.1302(4) 0.0247(13) Uani 1 1 d . . .
H8 H 0.1434 0.2393 -0.1348 0.030 Uiso 1 1 calc R . .
C31 C 0.2134(5) 0.1110(5) 0.3732(4) 0.0267(14) Uani 1 1 d . . .
C26 C 0.7677(5) 0.9178(5) 0.3320(5) 0.0269(14) Uani 1 1 d . . .
H26 H 0.8101 0.8809 0.3075 0.032 Uiso 1 1 calc R . .
C23 C 0.6430(6) 1.0278(6) 0.4051(5) 0.0344(16) Uani 1 1 d . . .
H23 H 0.6009 1.0650 0.4297 0.041 Uiso 1 1 calc R . .
C10 C -0.0559(6) -0.0133(5) -0.1254(5) 0.0304(15) Uani 1 1 d . . .
C25 C 0.7971(5) 1.0283(5) 0.3243(5) 0.0307(15) Uani 1 1 d . . .
H25 H 0.8596 1.0656 0.2946 0.037 Uiso 1 1 calc R . .
C19 C 0.3473(5) 0.7447(5) -0.1275(4) 0.0252(13) Uani 1 1 d . . .
H19 H 0.3542 0.6772 -0.1349 0.030 Uiso 1 1 calc R . .
C27 C 0.7680(6) 1.2056(5) 0.3519(5) 0.0357(16) Uani 1 1 d . . .
H27A H 0.7112 1.2029 0.3058 0.054 Uiso 1 1 calc R . .
H27B H 0.8427 1.2382 0.3323 0.054 Uiso 1 1 calc R . .
H27C H 0.7708 1.2528 0.4125 0.054 Uiso 1 1 calc R . .
C16 C 0.3274(6) 0.9471(5) -0.1051(5) 0.0333(15) Uani 1 1 d . . .
H16 H 0.3201 1.0144 -0.0979 0.040 Uiso 1 1 calc R . .
C17 C 0.4312(6) 0.9487(5) -0.1222(5) 0.0308(15) Uani 1 1 d . . .
C18 C 0.4405(5) 0.8478(6) -0.1328(5) 0.0307(15) Uani 1 1 d . . .
H18 H 0.5105 0.8488 -0.1437 0.037 Uiso 1 1 calc R . .
C13 C -0.0776(7) -0.1348(5) -0.1265(6) 0.0445(19) Uani 1 1 d . . .
H13A H -0.0877 -0.1778 -0.1908 0.067 Uiso 1 1 calc R . .
H13B H -0.1463 -0.1724 -0.0999 0.067 Uiso 1 1 calc R . .
H13C H -0.0126 -0.1313 -0.0896 0.067 Uiso 1 1 calc R . .
C11 C -0.1465(6) 0.0144(5) -0.1194(5) 0.0314(15) Uani 1 1 d . . .
H11 H -0.2199 -0.0424 -0.1164 0.038 Uiso 1 1 calc R . .
C34 C 0.1147(6) -0.0032(5) 0.3786(5) 0.044(2) Uani 1 1 d . . .
H34A H 0.1290 -0.0190 0.4379 0.066 Uiso 1 1 calc R . .
H34B H 0.1091 -0.0643 0.3270 0.066 Uiso 1 1 calc R . .
H34C H 0.0434 0.0013 0.3744 0.066 Uiso 1 1 calc R . .
C20 C 0.5319(6) 1.0591(6) -0.1325(6) 0.049(2) Uani 1 1 d . . .
H20A H 0.5422 1.0509 -0.1980 0.074 Uiso 1 1 calc R . .
H20B H 0.6013 1.0731 -0.0944 0.074 Uiso 1 1 calc R . .
H20C H 0.5160 1.1231 -0.1117 0.074 Uiso 1 1 calc R . .
C32 C 0.3197(6) 0.1159(5) 0.3538(5) 0.0306(15) Uani 1 1 d . . .
H32 H 0.3284 0.0491 0.3432 0.037 Uiso 1 1 calc R . .
C37 C -0.1598(6) 0.5833(7) 0.3775(6) 0.050(2) Uani 1 1 d . . .
H37A H -0.2080 0.5752 0.4268 0.060 Uiso 1 1 calc R . .
H37B H -0.2093 0.5504 0.3160 0.060 Uiso 1 1 calc R . .
C36 C -0.0742(7) 0.7096(7) 0.3889(6) 0.048(2) Uani 1 1 d . . .
H36A H -0.0600 0.7261 0.3277 0.057 Uiso 1 1 calc R . .
H36B H -0.1017 0.7606 0.4238 0.057 Uiso 1 1 calc R . .
C38 C -0.0857(6) 0.5242(6) 0.3860(6) 0.047(2) Uani 1 1 d . . .
H38A H -0.1020 0.4875 0.4381 0.057 Uiso 1 1 calc R . .
H38B H -0.1005 0.4656 0.3278 0.057 Uiso 1 1 calc R . .
C35 C 0.0306(6) 0.7216(6) 0.4432(7) 0.050(2) Uani 1 1 d . . .
H35A H 0.0994 0.7875 0.4354 0.061 Uiso 1 1 calc R . .
H35B H 0.0252 0.7312 0.5103 0.061 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Br5 Cu2 2.3325(9) . ?
Br3 Cu2 2.3557(9) . ?
Br1 Cu1 2.3898(7) . ?
Br4 Cu2 2.3558(9) . ?
Cu2 O1 2.065(4) . ?
Cu1 Br1 2.3898(7) 2_665 ?
Cu1 Br2 2.4332(7) 2_665 ?
Cu1 Br2 2.4332(7) . ?
S3 C5 1.692(5) . ?
S3 C4 1.702(5) . ?
S2 C1 1.691(5) . ?
S2 C3 1.710(5) . ?
S1 C1 1.699(5) . ?
S1 C2 1.714(5) . ?
S4 C4 1.693(5) . ?
S4 C6 1.693(5) . ?
S7 C5 1.726(5) . ?
S7 C21 1.782(6) . ?
S8 C6 1.729(5) . ?
S8 C28 1.780(5) . ?
S6 C3 1.733(5) . ?
S6 C14 1.784(6) . ?
S5 C2 1.738(5) . ?
S5 C7 1.777(6) . ?
C1 C4 1.410(7) . ?
C3 C2 1.376(7) . ?
C6 C5 1.392(7) . ?
C14 C19 1.376(8) . ?
C14 C15 1.387(8) . ?
C21 C26 1.382(8) . ?
C21 C22 1.386(8) . ?
C28 C29 1.379(8) . ?
C28 C33 1.393(8) . ?
C7 C8 1.385(8) . ?
C7 C12 1.389(8) . ?
C29 C30 1.383(8) . ?
C29 H29 0.9300 . ?
C24 C25 1.374(9) . ?
C24 C23 1.390(9) . ?
C24 C27 1.512(8) . ?
O1 C35 1.437(8) . ?
O1 C38 1.454(7) . ?
C33 C32 1.385(8) . ?
C33 H33 0.9300 . ?
C30 C31 1.374(9) . ?
C30 H30 0.9300 . ?
C12 C11 1.384(9) . ?
C12 H12 0.9300 . ?
C15 C16 1.378(8) . ?
C15 H15 0.9300 . ?
C9 C8 1.379(8) . ?
C9 C10 1.387(9) . ?
C9 H9 0.9300 . ?
C22 C23 1.379(9) . ?
C22 H22 0.9300 . ?
C8 H8 0.9300 . ?
C31 C32 1.406(9) . ?
C31 C34 1.516(8) . ?
C26 C25 1.379(8) . ?
C26 H26 0.9300 . ?
C23 H23 0.9300 . ?
C10 C11 1.390(9) . ?
C10 C13 1.512(9) . ?
C25 H25 0.9300 . ?
C19 C18 1.393(8) . ?
C19 H19 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C16 C17 1.382(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(9) . ?
C17 C20 1.518(8) . ?
C18 H18 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C32 H32 0.9300 . ?
C37 C38 1.511(10) . ?
C37 C36 1.517(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C36 C35 1.475(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O1 Cu2 Br5 125.46(15) . . ?
O1 Cu2 Br3 97.07(12) . . ?
Br5 Cu2 Br3 101.81(3) . . ?
O1 Cu2 Br4 98.78(13) . . ?
Br5 Cu2 Br4 100.75(3) . . ?
Br3 Cu2 Br4 137.15(4) . . ?
Br1 Cu1 Br1 180.0 2_665 . ?
Br1 Cu1 Br2 89.50(3) 2_665 2_665 ?
Br1 Cu1 Br2 90.50(3) . 2_665 ?
Br1 Cu1 Br2 90.50(3) 2_665 . ?
Br1 Cu1 Br2 89.50(3) . . ?
Br2 Cu1 Br2 180.00(4) 2_665 . ?
C5 S3 C4 96.0(3) . . ?
C1 S2 C3 96.8(3) . . ?
C1 S1 C2 96.4(3) . . ?
C4 S4 C6 96.7(3) . . ?
C5 S7 C21 101.6(3) . . ?
C6 S8 C28 102.1(3) . . ?
C3 S6 C14 102.9(3) . . ?
C2 S5 C7 102.5(3) . . ?
C4 C1 S2 122.9(4) . . ?
C4 C1 S1 121.9(4) . . ?
S2 C1 S1 115.2(3) . . ?
C2 C3 S2 115.6(4) . . ?
C2 C3 S6 120.9(4) . . ?
S2 C3 S6 123.3(3) . . ?
C1 C4 S4 122.1(4) . . ?
C1 C4 S3 122.4(4) . . ?
S4 C4 S3 115.5(3) . . ?
C3 C2 S1 115.8(4) . . ?
C3 C2 S5 120.7(4) . . ?
S1 C2 S5 123.5(3) . . ?
C5 C6 S4 115.4(4) . . ?
C5 C6 S8 121.1(4) . . ?
S4 C6 S8 123.5(3) . . ?
C6 C5 S3 116.4(4) . . ?
C6 C5 S7 120.9(4) . . ?
S3 C5 S7 122.7(3) . . ?
C19 C14 C15 121.0(5) . . ?
C19 C14 S6 121.8(4) . . ?
C15 C14 S6 117.2(4) . . ?
C26 C21 C22 120.3(5) . . ?
C26 C21 S7 119.2(4) . . ?
C22 C21 S7 120.3(5) . . ?
C29 C28 C33 120.8(5) . . ?
C29 C28 S8 121.4(4) . . ?
C33 C28 S8 117.7(4) . . ?
C8 C7 C12 119.9(5) . . ?
C8 C7 S5 122.6(4) . . ?
C12 C7 S5 117.4(5) . . ?
C28 C29 C30 119.0(6) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C25 C24 C23 118.7(6) . . ?
C25 C24 C27 121.1(6) . . ?
C23 C24 C27 120.2(6) . . ?
C35 O1 C38 106.0(5) . . ?
C35 O1 Cu2 124.6(4) . . ?
C38 O1 Cu2 128.7(4) . . ?
C32 C33 C28 119.5(6) . . ?
C32 C33 H33 120.3 . . ?
C28 C33 H33 120.3 . . ?
C31 C30 C29 121.8(6) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C11 C12 C7 119.5(6) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C8 C9 C10 121.5(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C23 C22 C21 119.1(6) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C30 C31 C32 118.8(5) . . ?
C30 C31 C34 121.9(6) . . ?
C32 C31 C34 119.4(6) . . ?
C25 C26 C21 119.6(6) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C22 C23 C24 121.1(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C9 C10 C11 118.0(6) . . ?
C9 C10 C13 122.2(6) . . ?
C11 C10 C13 119.8(6) . . ?
C24 C25 C26 121.1(6) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C14 C19 C18 118.3(6) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.1(6) . . ?
C16 C17 C20 120.1(6) . . ?
C18 C17 C20 120.7(7) . . ?
C17 C18 C19 121.4(6) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C11 C10 121.4(6) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C38 C37 C36 105.0(6) . . ?
C38 C37 H37A 110.7 . . ?
C36 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
C36 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C35 C36 C37 102.4(6) . . ?
C35 C36 H36A 111.3 . . ?
C37 C36 H36A 111.3 . . ?
C35 C36 H36B 111.3 . . ?
C37 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
O1 C38 C37 105.9(6) . . ?
O1 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
O1 C38 H38B 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
O1 C35 C36 104.4(6) . . ?
O1 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
O1 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C3 S2 C1 C4 172.8(5) . . . . ?
C3 S2 C1 S1 -4.5(4) . . . . ?
C2 S1 C1 C4 -172.3(5) . . . . ?
C2 S1 C1 S2 5.0(4) . . . . ?
C1 S2 C3 C2 2.0(5) . . . . ?
C1 S2 C3 S6 178.1(4) . . . . ?
C14 S6 C3 C2 -155.6(5) . . . . ?
C14 S6 C3 S2 28.5(5) . . . . ?
S2 C1 C4 S4 -177.0(3) . . . . ?
S1 C1 C4 S4 0.1(7) . . . . ?
S2 C1 C4 S3 3.6(7) . . . . ?
S1 C1 C4 S3 -179.3(3) . . . . ?
C6 S4 C4 C1 -178.1(5) . . . . ?
C6 S4 C4 S3 1.3(4) . . . . ?
C5 S3 C4 C1 178.0(5) . . . . ?
C5 S3 C4 S4 -1.4(4) . . . . ?
S2 C3 C2 S1 1.2(6) . . . . ?
S6 C3 C2 S1 -175.0(3) . . . . ?
S2 C3 C2 S5 179.7(3) . . . . ?
S6 C3 C2 S5 3.5(7) . . . . ?
C1 S1 C2 C3 -3.7(5) . . . . ?
C1 S1 C2 S5 177.8(4) . . . . ?
C7 S5 C2 C3 165.1(5) . . . . ?
C7 S5 C2 S1 -16.4(4) . . . . ?
C4 S4 C6 C5 -0.6(5) . . . . ?
C4 S4 C6 S8 -178.5(4) . . . . ?
C28 S8 C6 C5 159.2(5) . . . . ?
C28 S8 C6 S4 -23.0(4) . . . . ?
S4 C6 C5 S3 -0.3(6) . . . . ?
S8 C6 C5 S3 177.7(3) . . . . ?
S4 C6 C5 S7 179.2(3) . . . . ?
S8 C6 C5 S7 -2.9(7) . . . . ?
C4 S3 C5 C6 1.0(5) . . . . ?
C4 S3 C5 S7 -178.4(4) . . . . ?
C21 S7 C5 C6 -177.2(5) . . . . ?
C21 S7 C5 S3 2.1(4) . . . . ?
C3 S6 C14 C19 51.7(6) . . . . ?
C3 S6 C14 C15 -131.5(5) . . . . ?
C5 S7 C21 C26 -105.3(5) . . . . ?
C5 S7 C21 C22 80.7(5) . . . . ?
C6 S8 C28 C29 -51.7(5) . . . . ?
C6 S8 C28 C33 132.6(5) . . . . ?
C2 S5 C7 C8 -54.9(6) . . . . ?
C2 S5 C7 C12 128.9(5) . . . . ?
C33 C28 C29 C30 0.2(8) . . . . ?
S8 C28 C29 C30 -175.4(4) . . . . ?
Br5 Cu2 O1 C35 75.6(6) . . . . ?
Br3 Cu2 O1 C35 -174.4(6) . . . . ?
Br4 Cu2 O1 C35 -34.4(6) . . . . ?
Br5 Cu2 O1 C38 -116.2(6) . . . . ?
Br3 Cu2 O1 C38 -6.2(6) . . . . ?
Br4 Cu2 O1 C38 133.9(6) . . . . ?
C29 C28 C33 C32 -1.6(9) . . . . ?
S8 C28 C33 C32 174.1(5) . . . . ?
C28 C29 C30 C31 2.2(9) . . . . ?
C8 C7 C12 C11 0.1(9) . . . . ?
S5 C7 C12 C11 176.4(5) . . . . ?
C19 C14 C15 C16 1.4(9) . . . . ?
S6 C14 C15 C16 -175.4(5) . . . . ?
C26 C21 C22 C23 0.9(9) . . . . ?
S7 C21 C22 C23 174.8(5) . . . . ?
C10 C9 C8 C7 1.1(9) . . . . ?
C12 C7 C8 C9 -0.9(9) . . . . ?
S5 C7 C8 C9 -177.0(5) . . . . ?
C29 C30 C31 C32 -2.9(9) . . . . ?
C29 C30 C31 C34 177.2(6) . . . . ?
C22 C21 C26 C25 -0.6(9) . . . . ?
S7 C21 C26 C25 -174.6(5) . . . . ?
C21 C22 C23 C24 -0.4(10) . . . . ?
C25 C24 C23 C22 -0.4(10) . . . . ?
C27 C24 C23 C22 -179.4(6) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
C8 C9 C10 C13 179.3(6) . . . . ?
C23 C24 C25 C26 0.7(10) . . . . ?
C27 C24 C25 C26 179.7(6) . . . . ?
C21 C26 C25 C24 -0.2(10) . . . . ?
C15 C14 C19 C18 -0.8(9) . . . . ?
S6 C14 C19 C18 175.8(5) . . . . ?
C14 C15 C16 C17 -1.0(10) . . . . ?
C15 C16 C17 C18 0.0(10) . . . . ?
C15 C16 C17 C20 177.9(6) . . . . ?
C16 C17 C18 C19 0.6(10) . . . . ?
C20 C17 C18 C19 -177.3(6) . . . . ?
C14 C19 C18 C17 -0.2(9) . . . . ?
C7 C12 C11 C10 0.6(9) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C13 C10 C11 C12 179.8(6) . . . . ?
C28 C33 C32 C31 0.8(9) . . . . ?
C30 C31 C32 C33 1.4(9) . . . . ?
C34 C31 C32 C33 -178.7(6) . . . . ?
C38 C37 C36 C35 -24.3(9) . . . . ?
C35 O1 C38 C37 23.1(8) . . . . ?
Cu2 O1 C38 C37 -146.8(5) . . . . ?
C36 C37 C38 O1 1.4(9) . . . . ?
C38 O1 C35 C36 -39.5(8) . . . . ?
Cu2 O1 C35 C36 131.0(5) . . . . ?
C37 C36 C35 O1 39.1(8) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.886
_diffrn_reflns_theta_full              26.3154
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.952
_refine_diff_density_min   -0.744
_refine_diff_density_rms    0.162


#==============================================================================

#     End of CIF

#==============================================================================

 
data_TTF3_complex_291K
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
(TTF3)(CuBr4)0.5(CuBr3)THF
;
_chemical_name_common             '(TTF3)(CuBr4)0.5(CuBr3)THF'
_chemical_melting_point           '497 (decomposed)'
_chemical_formula_moiety          'C76 H72 Br10 Cu3 O2 S16'
_chemical_formula_sum             'C76 H72 Br10 Cu3 O2 S16'
_chemical_formula_weight          2520.02
  
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'
 'Br'  'Br'  -0.2901   2.4595
 '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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            'Triclinic'
_symmetry_space_group_name_H-M    'P-1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    13.1368(5)
_cell_length_b                    13.4389(5)
_cell_length_c                    14.8346(5)
_cell_angle_alpha                 101.664(3)
_cell_angle_beta                  93.457(3)
_cell_angle_gamma                 116.863(4)
_cell_volume                      2253.37(14)
_cell_formula_units_Z             1
_cell_measurement_temperature     291(2)
_cell_measurement_reflns_used     3283
_cell_measurement_theta_min       3.7710
_cell_measurement_theta_max       25.5990
 
_exptl_crystal_description        'needle'
_exptl_crystal_colour             'black'
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.07
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.857
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1237
_exptl_absorpt_coefficient_mu     5.549
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_correction_T_min   0.44708
_exptl_absorpt_correction_T_max   0.86734
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       291(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source 'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measurement_method        'ω scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             19749
_diffrn_reflns_av_R_equivalents   0.0448
_diffrn_reflns_av_sigmaI/netI     0.0943
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          3.35
_diffrn_reflns_theta_max          28.91
_reflns_number_total              10331
_reflns_number_gt                 5920
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution     'SIR2004'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep3'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'

 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0564P)²+2.5452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          10331
_refine_ls_number_parameters      488
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1236
_refine_ls_R_factor_gt            0.0591
_refine_ls_wR_factor_ref          0.1544
_refine_ls_wR_factor_gt           0.1228
_refine_ls_goodness_of_fit_ref    1.011
_refine_ls_restrained_S_all       1.011
_refine_ls_shift/su_max           0.011
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Br5 Br 0.33678(6) 0.63504(6) 0.45966(5) 0.0481(2) Uani 1 1 d . . .
Br3 Br 0.08809(6) 0.40449(6) 0.29019(6) 0.0484(2) Uani 1 1 d . . .
Br1 Br 0.35722(7) 0.45958(7) -0.12967(6) 0.0537(2) Uani 1 1 d . . .
Br4 Br 0.26321(7) 0.77265(6) 0.29988(6) 0.0529(2) Uani 1 1 d . . .
Cu2 Cu 0.17999(7) 0.60544(7) 0.35529(6) 0.0397(2) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.5000 0.0000 0.0510(3) Uani 1 2 d S . .
Br2 Br 0.40432(9) 0.29684(8) -0.00180(8) 0.0834(3) Uani 1 1 d . . .
S3 S 0.47028(13) 0.67957(12) 0.23163(11) 0.0320(4) Uani 1 1 d . . .
S2 S 0.28200(14) 0.64002(13) 0.05797(12) 0.0370(4) Uani 1 1 d . . .
S1 S 0.16354(14) 0.39920(13) 0.04891(12) 0.0366(4) Uani 1 1 d . . .
S4 S 0.35422(13) 0.43637(13) 0.21567(11) 0.0333(4) Uani 1 1 d . . .
S7 S 0.64615(15) 0.72686(14) 0.39579(13) 0.0436(5) Uani 1 1 d . . .
S8 S 0.52268(14) 0.45696(15) 0.37480(13) 0.0449(5) Uani 1 1 d . . .
S6 S 0.11784(15) 0.61229(16) -0.10951(14) 0.0486(5) Uani 1 1 d . . .
S5 S -0.00673(15) 0.34568(14) -0.12465(13) 0.0449(5) Uani 1 1 d . . .
C1 C 0.2756(5) 0.5318(5) 0.1019(4) 0.0245(13) Uani 1 1 d . . .
C3 C 0.1680(5) 0.5566(5) -0.0319(4) 0.0299(14) Uani 1 1 d . . .
C4 C 0.3598(5) 0.5478(5) 0.1766(4) 0.0250(13) Uani 1 1 d . . .
C2 C 0.1110(5) 0.4402(5) -0.0376(4) 0.0299(14) Uani 1 1 d . . .
C6 C 0.4706(5) 0.5162(5) 0.3023(4) 0.0278(13) Uani 1 1 d . . .
C5 C 0.5275(5) 0.6335(5) 0.3096(4) 0.0281(14) Uani 1 1 d . . .
C14 C 0.2442(6) 0.7417(5) -0.1109(4) 0.0377(16) Uani 1 1 d . . .
C21 C 0.6766(5) 0.8646(5) 0.3778(5) 0.0371(16) Uani 1 1 d . . .
C28 C 0.3993(6) 0.3225(5) 0.3667(5) 0.0373(16) Uani 1 1 d . . .
C7 C -0.0211(6) 0.2075(5) -0.1212(5) 0.0387(16) Uani 1 1 d . . .
C29 C 0.2955(6) 0.3167(5) 0.3851(5) 0.0390(16) Uani 1 1 d . . .
H29 H 0.2869 0.3829 0.3971 0.047 Uiso 1 1 calc R . .
C24 C 0.7369(7) 1.0857(6) 0.3629(5) 0.050(2) Uani 1 1 d . . .
O1 O 0.0339(4) 0.6156(4) 0.3925(5) 0.0713(18) Uani 1 1 d . . .
C33 C 0.4141(6) 0.2245(6) 0.3497(5) 0.0458(18) Uani 1 1 d . . .
H33 H 0.4839 0.2282 0.3366 0.055 Uiso 1 1 calc R . .
C30 C 0.2042(6) 0.2115(6) 0.3855(5) 0.0478(19) Uani 1 1 d . . .
H30 H 0.1333 0.2067 0.3961 0.057 Uiso 1 1 calc R . .
C12 C -0.1286(6) 0.1246(6) -0.1154(5) 0.0494(19) Uani 1 1 d . . .
H12 H -0.1893 0.1417 -0.1094 0.059 Uiso 1 1 calc R . .
C15 C 0.2339(6) 0.8416(6) -0.0977(5) 0.0472(18) Uani 1 1 d . . .
H15 H 0.1657 0.8411 -0.0836 0.057 Uiso 1 1 calc R . .
C9 C 0.0516(7) 0.0734(6) -0.1304(5) 0.055(2) Uani 1 1 d . . .
H9 H 0.1127 0.0566 -0.1351 0.066 Uiso 1 1 calc R . .
C22 C 0.6162(7) 0.9188(6) 0.4151(5) 0.055(2) Uani 1 1 d . . .
H22 H 0.5547 0.8819 0.4451 0.066 Uiso 1 1 calc R . .
C8 C 0.0703(6) 0.1832(6) -0.1291(5) 0.0444(18) Uani 1 1 d . . .
H8 H 0.1429 0.2399 -0.1334 0.053 Uiso 1 1 calc R . .
C31 C 0.2171(7) 0.1134(6) 0.3702(5) 0.053(2) Uani 1 1 d . . .
C26 C 0.7656(7) 0.9188(6) 0.3329(5) 0.054(2) Uani 1 1 d . . .
H26 H 0.8061 0.8817 0.3072 0.065 Uiso 1 1 calc R . .
C23 C 0.6490(7) 1.0300(7) 0.4072(6) 0.061(2) Uani 1 1 d . . .
H23 H 0.6091 1.0677 0.4333 0.073 Uiso 1 1 calc R . .
C10 C -0.0555(7) -0.0119(6) -0.1249(5) 0.051(2) Uani 1 1 d . . .
C25 C 0.7952(7) 1.0293(7) 0.3257(6) 0.062(2) Uani 1 1 d . . .
H25 H 0.8559 1.0660 0.2951 0.074 Uiso 1 1 calc R . .
C19 C 0.3462(6) 0.7435(6) -0.1283(5) 0.0472(19) Uani 1 1 d . . .
H19 H 0.3540 0.6770 -0.1364 0.057 Uiso 1 1 calc R . .
C27 C 0.7718(8) 1.2076(6) 0.3544(6) 0.071(3) Uani 1 1 d . . .
H27A H 0.7093 1.2074 0.3172 0.106 Uiso 1 1 calc R . .
H27B H 0.8391 1.2341 0.3251 0.106 Uiso 1 1 calc R . .
H27C H 0.7891 1.2582 0.4155 0.106 Uiso 1 1 calc R . .
C16 C 0.3258(8) 0.9415(7) -0.1056(6) 0.061(2) Uani 1 1 d . . .
H16 H 0.3178 1.0078 -0.0991 0.074 Uiso 1 1 calc R . .
C17 C 0.4285(7) 0.9460(6) -0.1229(5) 0.055(2) Uani 1 1 d . . .
C18 C 0.4374(7) 0.8468(7) -0.1336(5) 0.061(2) Uani 1 1 d . . .
H18 H 0.5071 0.8488 -0.1448 0.073 Uiso 1 1 calc R . .
C13 C -0.0762(8) -0.1340(6) -0.1281(6) 0.078(3) Uani 1 1 d . . .
H13A H -0.0841 -0.1745 -0.1915 0.117 Uiso 1 1 calc R . .
H13B H -0.1459 -0.1742 -0.1044 0.117 Uiso 1 1 calc R . .
H13C H -0.0119 -0.1302 -0.0905 0.117 Uiso 1 1 calc R . .
C11 C -0.1449(7) 0.0146(7) -0.1186(6) 0.059(2) Uani 1 1 d . . .
H11 H -0.2181 -0.0428 -0.1165 0.071 Uiso 1 1 calc R . .
C34 C 0.1180(8) -0.0021(6) 0.3768(6) 0.084(3) Uani 1 1 d . . .
H34A H 0.1288 -0.0120 0.4384 0.126 Uiso 1 1 calc R . .
H34B H 0.1179 -0.0643 0.3315 0.126 Uiso 1 1 calc R . .
H34C H 0.0453 -0.0022 0.3647 0.126 Uiso 1 1 calc R . .
C20 C 0.5272(8) 1.0576(7) -0.1336(7) 0.093(3) Uani 1 1 d . . .
H20A H 0.5200 1.0601 -0.1978 0.139 Uiso 1 1 calc R . .
H20B H 0.6000 1.0607 -0.1147 0.139 Uiso 1 1 calc R . .
H20C H 0.5238 1.1223 -0.0952 0.139 Uiso 1 1 calc R . .
C32 C 0.3209(7) 0.1213(6) 0.3528(5) 0.056(2) Uani 1 1 d . . .
H32 H 0.3295 0.0551 0.3427 0.068 Uiso 1 1 calc R . .
C37 C -0.1586(9) 0.5754(11) 0.3785(10) 0.126(5) Uani 1 1 d . . .
H37A H -0.2054 0.5637 0.4274 0.151 Uiso 1 1 calc R . .
H37B H -0.2095 0.5404 0.3183 0.151 Uiso 1 1 calc R . .
C36 C -0.0824(11) 0.6991(11) 0.3894(11) 0.136(5) Uani 1 1 d . . .
H36A H -0.0883 0.7187 0.3305 0.163 Uiso 1 1 calc R . .
H36B H -0.1039 0.7450 0.4357 0.163 Uiso 1 1 calc R . .
C38 C -0.0807(8) 0.5255(9) 0.3856(9) 0.102(4) Uani 1 1 d . . .
H38A H -0.0875 0.4956 0.4405 0.123 Uiso 1 1 calc R . .
H38B H -0.1000 0.4629 0.3308 0.123 Uiso 1 1 calc R . .
C35 C 0.0287(9) 0.7199(9) 0.4178(11) 0.134(6) Uani 1 1 d . . .
H35A H 0.0505 0.7515 0.4850 0.160 Uiso 1 1 calc R . .
H35B H 0.0824 0.7757 0.3884 0.160 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Br5 Cu2 2.3289(10) . ?
Br3 Cu2 2.3540(10) . ?
Br1 Cu1 2.3948(8) . ?
Br4 Cu2 2.3570(11) . ?
Cu2 O1 2.084(5) . ?
Cu1 Br1 2.3948(8) 2_665 ?
Cu1 Br2 2.4290(9) 2_665 ?
Cu1 Br2 2.4290(9) . ?
S3 C4 1.690(6) . ?
S3 C5 1.700(6) . ?
S2 C1 1.682(6) . ?
S2 C3 1.708(6) . ?
S1 C1 1.698(5) . ?
S1 C2 1.717(6) . ?
S4 C4 1.685(6) . ?
S4 C6 1.692(6) . ?
S7 C5 1.727(6) . ?
S7 C21 1.790(7) . ?
S8 C6 1.735(6) . ?
S8 C28 1.774(7) . ?
S6 C3 1.738(6) . ?
S6 C14 1.786(7) . ?
S5 C2 1.730(6) . ?
S5 C7 1.792(7) . ?
C1 C4 1.428(7) . ?
C3 C2 1.377(8) . ?
C6 C5 1.382(8) . ?
C14 C19 1.370(9) . ?
C14 C15 1.385(9) . ?
C21 C26 1.364(10) . ?
C21 C22 1.371(10) . ?
C28 C29 1.377(9) . ?
C28 C33 1.392(9) . ?
C7 C12 1.369(9) . ?
C7 C8 1.385(9) . ?
C29 C30 1.381(9) . ?
C29 H29 0.9300 . ?
C24 C23 1.354(11) . ?
C24 C25 1.368(11) . ?
C24 C27 1.523(10) . ?
O1 C35 1.410(10) . ?
O1 C38 1.423(10) . ?
C33 C32 1.387(10) . ?
C33 H33 0.9300 . ?
C30 C31 1.380(10) . ?
C30 H30 0.9300 . ?
C12 C11 1.384(10) . ?
C12 H12 0.9300 . ?
C15 C16 1.375(10) . ?
C15 H15 0.9300 . ?
C9 C10 1.376(11) . ?
C9 C8 1.377(9) . ?
C9 H9 0.9300 . ?
C22 C23 1.389(10) . ?
C22 H22 0.9300 . ?
C8 H8 0.9300 . ?
C31 C32 1.363(11) . ?
C31 C34 1.538(10) . ?
C26 C25 1.385(10) . ?
C26 H26 0.9300 . ?
C23 H23 0.9300 . ?
C10 C11 1.376(11) . ?
C10 C13 1.527(10) . ?
C25 H25 0.9300 . ?
C19 C18 1.386(10) . ?
C19 H19 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C16 C17 1.366(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(11) . ?
C17 C20 1.523(11) . ?
C18 H18 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C32 H32 0.9300 . ?
C37 C38 1.462(13) . ?
C37 C36 1.470(15) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C36 C35 1.377(14) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O1 Cu2 Br5 125.29(18) . . ?
O1 Cu2 Br3 96.97(14) . . ?
Br5 Cu2 Br3 102.32(4) . . ?
O1 Cu2 Br4 98.48(16) . . ?
Br5 Cu2 Br4 101.05(4) . . ?
Br3 Cu2 Br4 136.74(5) . . ?
Br1 Cu1 Br1 180.00(4) . 2_665 ?
Br1 Cu1 Br2 90.55(3) . 2_665 ?
Br1 Cu1 Br2 89.45(3) 2_665 2_665 ?
Br1 Cu1 Br2 89.45(3) . . ?
Br1 Cu1 Br2 90.55(3) 2_665 . ?
Br2 Cu1 Br2 180.00(5) 2_665 . ?
C4 S3 C5 95.8(3) . . ?
C1 S2 C3 96.6(3) . . ?
C1 S1 C2 96.6(3) . . ?
C4 S4 C6 96.3(3) . . ?
C5 S7 C21 102.3(3) . . ?
C6 S8 C28 102.4(3) . . ?
C3 S6 C14 103.2(3) . . ?
C2 S5 C7 103.0(3) . . ?
C4 C1 S2 123.1(4) . . ?
C4 C1 S1 121.5(4) . . ?
S2 C1 S1 115.4(3) . . ?
C2 C3 S2 116.3(4) . . ?
C2 C3 S6 120.1(4) . . ?
S2 C3 S6 123.5(3) . . ?
C1 C4 S4 121.8(4) . . ?
C1 C4 S3 122.1(4) . . ?
S4 C4 S3 116.1(3) . . ?
C3 C2 S1 114.9(4) . . ?
C3 C2 S5 121.2(4) . . ?
S1 C2 S5 123.9(3) . . ?
C5 C6 S4 115.9(4) . . ?
C5 C6 S8 120.7(4) . . ?
S4 C6 S8 123.3(3) . . ?
C6 C5 S3 115.9(4) . . ?
C6 C5 S7 121.4(4) . . ?
S3 C5 S7 122.6(4) . . ?
C19 C14 C15 120.3(6) . . ?
C19 C14 S6 122.6(5) . . ?
C15 C14 S6 117.0(5) . . ?
C26 C21 C22 120.4(7) . . ?
C26 C21 S7 119.6(6) . . ?
C22 C21 S7 119.8(6) . . ?
C29 C28 C33 121.1(6) . . ?
C29 C28 S8 121.1(5) . . ?
C33 C28 S8 117.5(5) . . ?
C12 C7 C8 121.2(7) . . ?
C12 C7 S5 116.9(6) . . ?
C8 C7 S5 121.8(5) . . ?
C28 C29 C30 119.3(6) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C23 C24 C25 117.9(7) . . ?
C23 C24 C27 122.0(7) . . ?
C25 C24 C27 120.1(8) . . ?
C35 O1 C38 106.3(7) . . ?
C35 O1 Cu2 123.6(6) . . ?
C38 O1 Cu2 129.5(6) . . ?
C32 C33 C28 117.5(7) . . ?
C32 C33 H33 121.2 . . ?
C28 C33 H33 121.2 . . ?
C29 C30 C31 120.8(7) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C7 C12 C11 118.6(7) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C16 C15 C14 119.2(7) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C10 C9 C8 121.5(8) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C21 C22 C23 118.4(7) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C9 C8 C7 118.7(7) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C32 C31 C30 118.9(7) . . ?
C32 C31 C34 120.3(8) . . ?
C30 C31 C34 120.7(8) . . ?
C21 C26 C25 119.6(7) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C24 C23 C22 122.5(7) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C11 C10 C9 118.3(7) . . ?
C11 C10 C13 120.4(8) . . ?
C9 C10 C13 121.3(8) . . ?
C24 C25 C26 121.3(8) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C14 C19 C18 118.4(7) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C16 C15 121.7(7) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 118.0(7) . . ?
C16 C17 C20 120.1(8) . . ?
C18 C17 C20 121.9(9) . . ?
C17 C18 C19 122.3(8) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 C12 121.7(7) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C31 C32 C33 122.3(7) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C38 C37 C36 105.3(9) . . ?
C38 C37 H37A 110.7 . . ?
C36 C37 H37A 110.7 . . ?
C38 C37 H37B 110.7 . . ?
C36 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C35 C36 C37 106.6(10) . . ?
C35 C36 H36A 110.4 . . ?
C37 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
C37 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
O1 C38 C37 107.0(9) . . ?
O1 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
O1 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
C36 C35 O1 109.2(9) . . ?
C36 C35 H35A 109.8 . . ?
O1 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
O1 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C3 S2 C1 C4 174.1(5) . . . . ?
C3 S2 C1 S1 -4.0(4) . . . . ?
C2 S1 C1 C4 -173.6(5) . . . . ?
C2 S1 C1 S2 4.5(4) . . . . ?
C1 S2 C3 C2 1.7(6) . . . . ?
C1 S2 C3 S6 177.9(4) . . . . ?
C14 S6 C3 C2 -155.7(5) . . . . ?
C14 S6 C3 S2 28.2(5) . . . . ?
S2 C1 C4 S4 -177.1(3) . . . . ?
S1 C1 C4 S4 0.8(8) . . . . ?
S2 C1 C4 S3 3.4(8) . . . . ?
S1 C1 C4 S3 -178.7(3) . . . . ?
C6 S4 C4 C1 -177.7(5) . . . . ?
C6 S4 C4 S3 1.8(4) . . . . ?
C5 S3 C4 C1 178.2(5) . . . . ?
C5 S3 C4 S4 -1.3(4) . . . . ?
S2 C3 C2 S1 1.2(7) . . . . ?
S6 C3 C2 S1 -175.3(4) . . . . ?
S2 C3 C2 S5 179.5(4) . . . . ?
S6 C3 C2 S5 3.1(8) . . . . ?
C1 S1 C2 C3 -3.3(6) . . . . ?
C1 S1 C2 S5 178.4(4) . . . . ?
C7 S5 C2 C3 164.3(5) . . . . ?
C7 S5 C2 S1 -17.4(5) . . . . ?
C4 S4 C6 C5 -1.7(5) . . . . ?
C4 S4 C6 S8 -178.2(4) . . . . ?
C28 S8 C6 C5 160.8(5) . . . . ?
C28 S8 C6 S4 -22.9(5) . . . . ?
S4 C6 C5 S3 1.1(7) . . . . ?
S8 C6 C5 S3 177.7(3) . . . . ?
S4 C6 C5 S7 178.8(3) . . . . ?
S8 C6 C5 S7 -4.6(8) . . . . ?
C4 S3 C5 C6 0.1(5) . . . . ?
C4 S3 C5 S7 -177.6(4) . . . . ?
C21 S7 C5 C6 -175.8(5) . . . . ?
C21 S7 C5 S3 1.7(5) . . . . ?
C3 S6 C14 C19 52.9(6) . . . . ?
C3 S6 C14 C15 -130.1(5) . . . . ?
C5 S7 C21 C26 -101.9(6) . . . . ?
C5 S7 C21 C22 82.9(6) . . . . ?
C6 S8 C28 C29 -54.1(6) . . . . ?
C6 S8 C28 C33 131.7(5) . . . . ?
C2 S5 C7 C12 128.7(6) . . . . ?
C2 S5 C7 C8 -54.7(6) . . . . ?
C33 C28 C29 C30 -0.8(10) . . . . ?
S8 C28 C29 C30 -174.8(5) . . . . ?
Br5 Cu2 O1 C35 83.6(9) . . . . ?
Br3 Cu2 O1 C35 -165.9(9) . . . . ?
Br4 Cu2 O1 C35 -26.4(9) . . . . ?
Br5 Cu2 O1 C38 -106.2(8) . . . . ?
Br3 Cu2 O1 C38 4.2(8) . . . . ?
Br4 Cu2 O1 C38 143.7(8) . . . . ?
C29 C28 C33 C32 -0.7(10) . . . . ?
S8 C28 C33 C32 173.6(5) . . . . ?
C28 C29 C30 C31 1.8(10) . . . . ?
C8 C7 C12 C11 -0.7(11) . . . . ?
S5 C7 C12 C11 175.9(6) . . . . ?
C19 C14 C15 C16 2.3(10) . . . . ?
S6 C14 C15 C16 -174.8(6) . . . . ?
C26 C21 C22 C23 -0.9(11) . . . . ?
S7 C21 C22 C23 174.2(6) . . . . ?
C10 C9 C8 C7 0.6(11) . . . . ?
C12 C7 C8 C9 -0.4(10) . . . . ?
S5 C7 C8 C9 -176.9(5) . . . . ?
C29 C30 C31 C32 -1.3(11) . . . . ?
C29 C30 C31 C34 176.1(7) . . . . ?
C22 C21 C26 C25 0.4(11) . . . . ?
S7 C21 C26 C25 -174.7(6) . . . . ?
C25 C24 C23 C22 -0.6(13) . . . . ?
C27 C24 C23 C22 179.8(8) . . . . ?
C21 C22 C23 C24 1.0(13) . . . . ?
C8 C9 C10 C11 0.4(11) . . . . ?
C8 C9 C10 C13 179.0(7) . . . . ?
C23 C24 C25 C26 0.1(13) . . . . ?
C27 C24 C25 C26 179.7(8) . . . . ?
C21 C26 C25 C24 0.0(13) . . . . ?
C15 C14 C19 C18 -0.9(10) . . . . ?
S6 C14 C19 C18 176.1(6) . . . . ?
C14 C15 C16 C17 -2.4(11) . . . . ?
C15 C16 C17 C18 0.9(12) . . . . ?
C15 C16 C17 C20 178.5(8) . . . . ?
C16 C17 C18 C19 0.6(12) . . . . ?
C20 C17 C18 C19 -176.9(8) . . . . ?
C14 C19 C18 C17 -0.6(11) . . . . ?
C9 C10 C11 C12 -1.6(11) . . . . ?
C13 C10 C11 C12 179.8(7) . . . . ?
C7 C12 C11 C10 1.8(11) . . . . ?
C30 C31 C32 C33 -0.2(11) . . . . ?
C34 C31 C32 C33 -177.6(7) . . . . ?
C28 C33 C32 C31 1.1(11) . . . . ?
C38 C37 C36 C35 -10.3(17) . . . . ?
C35 O1 C38 C37 17.3(13) . . . . ?
Cu2 O1 C38 C37 -154.2(8) . . . . ?
C36 C37 C38 O1 -4.5(15) . . . . ?
C37 C36 C35 O1 21.8(17) . . . . ?
C38 O1 C35 C36 -24.8(15) . . . . ?
Cu2 O1 C35 C36 147.3(10) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.872
_diffrn_reflns_theta_full              26.3154
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    1.111
_refine_diff_density_min   -0.841
_refine_diff_density_rms    0.128


#==============================================================================

#     End of CIF

#==============================================================================

 
data_TTF4_complex
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
(TTF4)(CuBr4)
;
_chemical_name_common             '(TTF4)(CuBr4)'
_chemical_melting_point           '512 (decomposed)'
_chemical_formula_moiety          'C34 H28 O4 S8 Cu Br4'
_chemical_formula_sum             'C34 H28 O4 S8 Cu Br4'
_chemical_formula_weight          1140.22
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            'Orthorhombic'
_symmetry_space_group_name_H-M    'Pccn'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 'x+1/2, -y, -z+1/2'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 '-x-1/2, y, z-1/2'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    12.9103(8)
_cell_length_b                    19.5008(5)
_cell_length_c                    16.3696(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      4121.2(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1954
_cell_measurement_theta_min       3.5350
_cell_measurement_theta_max       22.2560
 
_exptl_crystal_description        'needle'
_exptl_crystal_colour             'black'
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.838
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2244
_exptl_absorpt_coefficient_mu     4.850
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.55468
_exptl_absorpt_correction_T_max   0.78943
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source 'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measurement_method        'ω scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             13851
_diffrn_reflns_av_R_equivalents   0.0667
_diffrn_reflns_av_sigmaI/netI     0.0918
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        26
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.13
_diffrn_reflns_theta_max          28.55
_reflns_number_total              4816
_reflns_number_gt                 2419
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution     'SIR2004'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep3'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0173P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4816
_refine_ls_number_parameters      231
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1377
_refine_ls_R_factor_gt            0.0516
_refine_ls_wR_factor_ref          0.0943
_refine_ls_wR_factor_gt           0.0704
_refine_ls_goodness_of_fit_ref    1.004
_refine_ls_restrained_S_all       1.004
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.3030(3) 0.2604(2) 0.4501(2) 0.0308(12) Uani 1 1 d . . .
C2 C 0.4685(4) 0.3263(3) 0.4289(3) 0.0385(13) Uani 1 1 d . . .
C3 C 0.3583(5) 0.4909(3) 0.2597(3) 0.0530(16) Uani 1 1 d . . .
H3 H 0.3133 0.4816 0.2167 0.064 Uiso 1 1 calc R . .
C4 C 0.4970(4) 0.2618(3) 0.4551(3) 0.0414(14) Uani 1 1 d . . .
C5 C 0.5897(5) 0.0740(3) 0.6106(3) 0.0554(17) Uani 1 1 d . . .
H5 H 0.5647 0.0653 0.6628 0.066 Uiso 1 1 calc R . .
C6 C 0.4821(5) 0.4528(3) 0.3575(4) 0.0535(16) Uani 1 1 d . . .
C7 C 0.6614(5) 0.0345(3) 0.4861(4) 0.0614(18) Uani 1 1 d . . .
H7 H 0.6870 -0.0010 0.4540 0.074 Uiso 1 1 calc R . .
C8 C 0.4195(5) 0.4402(3) 0.2911(3) 0.0513(17) Uani 1 1 d . . .
H8 H 0.4188 0.3969 0.2674 0.062 Uiso 1 1 calc R . .
C10 C 0.6205(4) 0.1533(3) 0.5017(4) 0.0479(15) Uani 1 1 d . . .
C11 C 0.3640(5) 0.5567(3) 0.2926(4) 0.0561(18) Uani 1 1 d . . .
C12 C 0.4892(5) 0.5194(3) 0.3885(4) 0.069(2) Uani 1 1 d . . .
H12 H 0.5336 0.5288 0.4318 0.082 Uiso 1 1 calc R . .
C13 C 0.4301(6) 0.5712(3) 0.3545(4) 0.073(2) Uani 1 1 d . . .
H13 H 0.4357 0.6158 0.3741 0.088 Uiso 1 1 calc R . .
C14 C 0.2987(6) 0.6714(3) 0.2837(5) 0.113(3) Uani 1 1 d . . .
H14A H 0.2499 0.6979 0.2528 0.170 Uiso 1 1 calc R . .
H14B H 0.3668 0.6905 0.2771 0.170 Uiso 1 1 calc R . .
H14C H 0.2799 0.6722 0.3404 0.170 Uiso 1 1 calc R . .
C15 C 0.6288(5) 0.0212(3) 0.5644(4) 0.0492(15) Uani 1 1 d . . .
C16 C 0.5872(5) 0.1401(3) 0.5798(4) 0.0575(17) Uani 1 1 d . . .
H16 H 0.5629 0.1758 0.6123 0.069 Uiso 1 1 calc R . .
C18 C 0.6020(5) -0.0619(3) 0.6688(3) 0.0701(19) Uani 1 1 d . . .
H18A H 0.6125 -0.1099 0.6785 0.105 Uiso 1 1 calc R . .
H18B H 0.5296 -0.0513 0.6734 0.105 Uiso 1 1 calc R . .
H18C H 0.6401 -0.0358 0.7085 0.105 Uiso 1 1 calc R . .
C19 C 0.6566(5) 0.0999(3) 0.4545(3) 0.0600(18) Uani 1 1 d . . .
H19 H 0.6778 0.1080 0.4011 0.072 Uiso 1 1 calc R . .
O1 O 0.2984(4) 0.6024(2) 0.2551(3) 0.0808(14) Uani 1 1 d . . .
O2 O 0.6373(3) -0.04486(19) 0.5891(2) 0.0681(13) Uani 1 1 d . . .
Cu2 Cu 0.2500 0.2500 0.18229(5) 0.0426(3) Uani 1 2 d S . .
Br1 Br 0.25590(5) 0.13719(3) 0.12528(3) 0.0548(2) Uani 1 1 d . . .
Br3 Br 0.42213(5) 0.24948(3) 0.23433(4) 0.0596(2) Uani 1 1 d . . .
S1 S 0.39928(10) 0.20640(7) 0.47729(8) 0.0413(4) Uani 1 1 d . . .
S2 S 0.33890(11) 0.33936(7) 0.42043(9) 0.0423(4) Uani 1 1 d . . .
S3 S 0.62633(12) 0.23898(8) 0.46498(12) 0.0710(5) Uani 1 1 d . . .
S4 S 0.56038(12) 0.38756(8) 0.40157(10) 0.0660(5) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 C1 1.428(9) 2 ?
C1 S2 1.680(4) . ?
C1 S1 1.688(5) . ?
C2 C4 1.379(6) . ?
C2 S2 1.698(5) . ?
C2 S4 1.742(5) . ?
C3 C8 1.365(7) . ?
C3 C11 1.395(7) . ?
C4 S1 1.700(5) . ?
C4 S3 1.736(5) . ?
C5 C15 1.372(7) . ?
C5 C16 1.384(7) . ?
C6 C8 1.377(7) . ?
C6 C12 1.397(7) . ?
C6 S4 1.778(6) . ?
C7 C15 1.375(7) . ?
C7 C19 1.376(7) . ?
C10 C16 1.374(7) . ?
C10 C19 1.378(7) . ?
C10 S3 1.777(5) . ?
C11 C13 1.355(8) . ?
C11 O1 1.375(7) . ?
C12 C13 1.383(8) . ?
C14 O1 1.423(7) . ?
C15 O2 1.355(6) . ?
C18 O2 1.421(6) . ?
Cu2 Br3 2.3800(7) . ?
Cu2 Br3 2.3800(7) 2 ?
Cu2 Br1 2.3908(6) . ?
Cu2 Br1 2.3908(6) 2 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1 C1 S2 121.6(5) 2 . ?
C1 C1 S1 122.0(5) 2 . ?
S2 C1 S1 116.4(3) . . ?
C4 C2 S2 115.1(4) . . ?
C4 C2 S4 121.6(4) . . ?
S2 C2 S4 123.2(3) . . ?
C8 C3 C11 119.4(6) . . ?
C2 C4 S1 116.6(4) . . ?
C2 C4 S3 121.3(4) . . ?
S1 C4 S3 122.1(3) . . ?
C15 C5 C16 120.4(5) . . ?
C8 C6 C12 119.4(6) . . ?
C8 C6 S4 121.8(4) . . ?
C12 C6 S4 118.7(5) . . ?
C15 C7 C19 120.8(5) . . ?
C3 C8 C6 120.5(5) . . ?
C16 C10 C19 119.0(5) . . ?
C16 C10 S3 120.3(5) . . ?
C19 C10 S3 120.5(5) . . ?
C13 C11 O1 126.0(6) . . ?
C13 C11 C3 120.9(6) . . ?
O1 C11 C3 113.1(6) . . ?
C13 C12 C6 119.8(6) . . ?
C11 C13 C12 119.8(6) . . ?
O2 C15 C5 125.3(5) . . ?
O2 C15 C7 115.7(5) . . ?
C5 C15 C7 119.0(5) . . ?
C10 C16 C5 120.4(5) . . ?
C7 C19 C10 120.4(5) . . ?
C11 O1 C14 117.6(5) . . ?
C15 O2 C18 118.0(4) . . ?
Br3 Cu2 Br3 138.05(5) . 2 ?
Br3 Cu2 Br1 96.09(2) . . ?
Br3 Cu2 Br1 99.98(2) 2 . ?
Br3 Cu2 Br1 99.98(2) . 2 ?
Br3 Cu2 Br1 96.09(2) 2 2 ?
Br1 Cu2 Br1 134.05(4) . 2 ?
C1 S1 C4 95.4(2) . . ?
C1 S2 C2 96.3(2) . . ?
C4 S3 C10 103.4(3) . . ?
C2 S4 C6 102.0(3) . . ?
 
_diffrn_measured_fraction_theta_max    0.917
_diffrn_reflns_theta_full              26.3154
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.510
_refine_diff_density_min   -0.651
_refine_diff_density_rms    0.103



#==============================================================================

#     End of CIF

#==============================================================================


 
data_TTF5_complex
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
(TTF5)(Cu2Br6)
;
_chemical_name_common             '(TTF5)(Cu2Br6)'
_chemical_melting_point           '421 (decomposed)'
_chemical_formula_moiety          'C34 H28 O4 S8 Cu2 Br6'
_chemical_formula_sum             'C34 H28 O4 S8 Cu2 Br6'
_chemical_formula_weight          1363.58
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.3331   0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'  -1.9646   0.5888
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br'  'Br'  -0.6763   1.2805
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            'Triclinic'
_symmetry_space_group_name_H-M    'P-1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    8.8766(5)
_cell_length_b                    11.3774(5)
_cell_length_c                    12.1805(5)
_cell_angle_alpha                 92.375(3)
_cell_angle_beta                  105.574(4)
_cell_angle_gamma                 112.882(4)
_cell_volume                      1076.89(9)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     5276
_cell_measurement_theta_min       5.2380
_cell_measurement_theta_max       72.6570
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'black'
_exptl_crystal_size_max           0.31
_exptl_crystal_size_mid           0.22
_exptl_crystal_size_min           0.11
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     2.103
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              660
_exptl_absorpt_coefficient_mu     11.681
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.47683
_exptl_absorpt_correction_T_max   0.86931
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_source 'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measurement_method        'ω scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             8757
_diffrn_reflns_av_R_equivalents   0.0238
_diffrn_reflns_av_sigmaI/netI     0.0262
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          3.82
_diffrn_reflns_theta_max          72.64
_reflns_number_total              4230
_reflns_number_gt                 3882
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution     'SIR2004'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep3'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0442P)²+1.0335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00368(18)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          4230
_refine_ls_number_parameters      245
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0382
_refine_ls_R_factor_gt            0.0354
_refine_ls_wR_factor_ref          0.0927
_refine_ls_wR_factor_gt           0.0899
_refine_ls_goodness_of_fit_ref    1.062
_refine_ls_restrained_S_all       1.062
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.0672(4) 0.0207(3) 0.0536(2) 0.0297(6) Uani 1 1 d . . .
C2 C 0.2510(4) 0.0411(3) 0.2591(3) 0.0322(6) Uani 1 1 d . . .
C3 C 0.3387(4) 0.1507(3) 0.2194(3) 0.0338(6) Uani 1 1 d . . .
C4 C 0.2098(5) -0.1506(3) 0.3927(3) 0.0399(7) Uani 1 1 d . . .
C5 C 0.0604(5) -0.1930(3) 0.4229(3) 0.0395(7) Uani 1 1 d . . .
H5 H 0.0170 -0.1353 0.4417 0.047 Uiso 1 1 calc R . .
C6 C -0.0238(5) -0.3250(3) 0.4247(3) 0.0394(7) Uani 1 1 d . . .
C7 C 0.0439(5) -0.4093(3) 0.3955(3) 0.0467(8) Uani 1 1 d . . .
H7 H -0.0130 -0.4975 0.3947 0.056 Uiso 1 1 calc R . .
C8 C 0.1943(6) -0.3625(4) 0.3679(4) 0.0555(10) Uani 1 1 d . . .
H8 H 0.2397 -0.4195 0.3509 0.067 Uiso 1 1 calc R . .
C9 C 0.2802(5) -0.2321(4) 0.3649(3) 0.0503(9) Uani 1 1 d . . .
H9 H 0.3813 -0.2008 0.3451 0.060 Uiso 1 1 calc R . .
C10 C -0.2397(6) -0.2967(5) 0.4905(4) 0.0637(11) Uani 1 1 d . . .
H10A H -0.3424 -0.3477 0.5084 0.096 Uiso 1 1 calc R . .
H10B H -0.2666 -0.2502 0.4297 0.096 Uiso 1 1 calc R . .
H10C H -0.1570 -0.2364 0.5580 0.096 Uiso 1 1 calc R . .
C11 C 0.5442(4) 0.4030(3) 0.2319(3) 0.0396(7) Uani 1 1 d . . .
C12 C 0.6677(4) 0.4537(3) 0.1769(3) 0.0375(7) Uani 1 1 d . . .
H12 H 0.7386 0.4134 0.1697 0.045 Uiso 1 1 calc R . .
C13 C 0.6822(4) 0.5677(3) 0.1326(3) 0.0392(7) Uani 1 1 d . . .
C14 C 0.5739(5) 0.6251(3) 0.1419(3) 0.0455(8) Uani 1 1 d . . .
H14 H 0.5850 0.7010 0.1124 0.055 Uiso 1 1 calc R . .
C15 C 0.4497(5) 0.5710(4) 0.1946(4) 0.0513(9) Uani 1 1 d . . .
H15 H 0.3756 0.6094 0.1986 0.062 Uiso 1 1 calc R . .
C16 C 0.4342(5) 0.4593(4) 0.2416(3) 0.0484(8) Uani 1 1 d . . .
H16 H 0.3521 0.4233 0.2788 0.058 Uiso 1 1 calc R . .
C17 C 0.9100(6) 0.5727(5) 0.0615(4) 0.0628(11) Uani 1 1 d . . .
H17A H 0.9868 0.6268 0.0237 0.094 Uiso 1 1 calc R . .
H17B H 0.8424 0.4890 0.0143 0.094 Uiso 1 1 calc R . .
H17C H 0.9755 0.5636 0.1348 0.094 Uiso 1 1 calc R . .
O1 O -0.1693(4) -0.3800(3) 0.4538(2) 0.0535(6) Uani 1 1 d . . .
O2 O 0.7998(4) 0.6296(3) 0.0787(3) 0.0568(7) Uani 1 1 d . . .
S1 S 0.24259(10) 0.16258(7) 0.08073(7) 0.03817(19) Uani 1 1 d . . .
S2 S 0.06037(11) -0.06567(7) 0.16379(7) 0.03806(19) Uani 1 1 d . . .
S3 S 0.32650(13) 0.01922(8) 0.40032(7) 0.0505(2) Uani 1 1 d . . .
S4 S 0.53885(11) 0.26706(9) 0.30096(9) 0.0540(3) Uani 1 1 d . . .
Cu Cu 0.68392(6) 0.06302(4) 0.13352(4) 0.03681(14) Uani 1 1 d . . .
Br1 Br 0.39997(5) -0.12151(4) 0.05656(3) 0.05058(14) Uani 1 1 d . . .
Br2 Br 0.74787(7) -0.02820(4) 0.29906(4) 0.06735(17) Uani 1 1 d . . .
Br3 Br 0.94567(5) 0.25065(4) 0.19107(4) 0.05485(14) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 C1 1.423(6) 2 ?
C1 S1 1.693(3) . ?
C1 S2 1.696(3) . ?
C2 C3 1.376(4) . ?
C2 S2 1.708(3) . ?
C2 S3 1.736(3) . ?
C3 S1 1.713(3) . ?
C3 S4 1.735(3) . ?
C4 C9 1.380(5) . ?
C4 C5 1.380(5) . ?
C4 S3 1.786(3) . ?
C5 C6 1.397(4) . ?
C6 O1 1.349(4) . ?
C6 C7 1.394(5) . ?
C7 C8 1.371(6) . ?
C8 C9 1.387(5) . ?
C10 O1 1.436(5) . ?
C11 C12 1.384(5) . ?
C11 C16 1.386(5) . ?
C11 S4 1.782(3) . ?
C12 C13 1.398(4) . ?
C13 O2 1.360(4) . ?
C13 C14 1.379(5) . ?
C14 C15 1.375(5) . ?
C15 C16 1.389(5) . ?
C17 O2 1.419(5) . ?
Cu Br2 2.3414(6) . ?
Cu Br3 2.3646(6) . ?
Cu Br1 2.4383(6) 2_655 ?
Cu Br1 2.4683(6) . ?
Br1 Cu 2.4383(6) 2_655 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1 C1 S1 121.8(3) 2 . ?
C1 C1 S2 122.7(3) 2 . ?
S1 C1 S2 115.49(17) . . ?
C3 C2 S2 115.8(2) . . ?
C3 C2 S3 121.2(2) . . ?
S2 C2 S3 122.90(17) . . ?
C2 C3 S1 115.8(2) . . ?
C2 C3 S4 122.7(2) . . ?
S1 C3 S4 121.42(17) . . ?
C9 C4 C5 123.1(3) . . ?
C9 C4 S3 118.1(3) . . ?
C5 C4 S3 118.6(3) . . ?
C4 C5 C6 118.3(3) . . ?
O1 C6 C7 115.6(3) . . ?
O1 C6 C5 124.9(3) . . ?
C7 C6 C5 119.5(3) . . ?
C8 C7 C6 120.2(3) . . ?
C7 C8 C9 121.6(4) . . ?
C4 C9 C8 117.3(4) . . ?
C12 C11 C16 122.4(3) . . ?
C12 C11 S4 118.0(3) . . ?
C16 C11 S4 119.4(3) . . ?
C11 C12 C13 117.7(3) . . ?
O2 C13 C14 115.5(3) . . ?
O2 C13 C12 124.0(3) . . ?
C14 C13 C12 120.5(3) . . ?
C15 C14 C13 120.6(3) . . ?
C14 C15 C16 120.4(4) . . ?
C11 C16 C15 118.4(3) . . ?
C6 O1 C10 118.0(3) . . ?
C13 O2 C17 118.4(3) . . ?
C1 S1 C3 96.38(14) . . ?
C1 S2 C2 96.48(14) . . ?
C2 S3 C4 102.32(14) . . ?
C3 S4 C11 100.70(14) . . ?
Br2 Cu Br3 95.49(2) . . ?
Br2 Cu Br1 170.37(3) . 2_655 ?
Br3 Cu Br1 91.45(2) . 2_655 ?
Br2 Cu Br1 90.53(2) . . ?
Br3 Cu Br1 173.89(2) . . ?
Br1 Cu Br1 82.70(2) 2_655 . ?
Cu Br1 Cu 97.30(2) 2_655 . ?
 
_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              72.64
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    1.041
_refine_diff_density_min   -0.705
_refine_diff_density_rms    0.090

#==============================================================================

#     End of CIF

#==============================================================================

 
data_TTF6_complex
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
(TTF6)(CuBr2)(CH3CN)
;
_chemical_name_common             '(TTF6)(CuBr2)(CH3CN)'
_chemical_melting_point           '487 (decomposed)'
_chemical_formula_moiety          'C40 H28 N O8 S8 Cu Br2'
_chemical_formula_sum             'C40 H28 N O8 S8 Cu Br2'
_chemical_formula_weight          1130.48
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            'Triclinic'
_symmetry_space_group_name_H-M    'P-1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    8.0605(3)
_cell_length_b                    11.1170(7)
_cell_length_c                    13.7852(6)
_cell_angle_alpha                 89.253(4)
_cell_angle_beta                  88.684(4)
_cell_angle_gamma                 80.707(4)
_cell_volume                      1218.68(10)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     2694
_cell_measurement_theta_min       3.3990
_cell_measurement_theta_max       24.9930
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'black'
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.21
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.540
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              566
_exptl_absorpt_coefficient_mu     2.478
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.55468
_exptl_absorpt_correction_T_max   0.78943
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source 'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measurement_method        'ω scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             9869
_diffrn_reflns_av_R_equivalents   0.0312
_diffrn_reflns_av_sigmaI/netI     0.0582
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          2.98
_diffrn_reflns_theta_max          28.63
_reflns_number_total              5499
_reflns_number_gt                 3785
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution     'SIR2004'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep3'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'

 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0767P)²+2.4404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5499
_refine_ls_number_parameters      286
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0934
_refine_ls_R_factor_gt            0.0601
_refine_ls_wR_factor_ref          0.1853
_refine_ls_wR_factor_gt           0.1618
_refine_ls_goodness_of_fit_ref    1.037
_refine_ls_restrained_S_all       1.037
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.5458(6) 0.9840(5) 0.0413(4) 0.0391(11) Uani 1 1 d . . .
C2 C 0.6838(6) 0.9792(5) 0.2076(4) 0.0377(11) Uani 1 1 d . . .
C3 C 0.7117(6) 0.8635(5) 0.1779(4) 0.0382(11) Uani 1 1 d . . .
C4 C 0.5726(6) 1.0946(5) 0.3763(3) 0.0394(11) Uani 1 1 d . . .
C5 C 0.4278(6) 1.0459(5) 0.3642(4) 0.0474(13) Uani 1 1 d . . .
H5 H 0.4284 0.9828 0.3205 0.057 Uiso 1 1 calc R . .
C6 C 0.2826(7) 1.0891(6) 0.4155(4) 0.0554(15) Uani 1 1 d . . .
H6 H 0.1865 1.0543 0.4072 0.066 Uiso 1 1 calc R . .
C7 C 0.2795(7) 1.1842(6) 0.4794(4) 0.0590(16) Uani 1 1 d . . .
H7 H 0.1815 1.2137 0.5142 0.071 Uiso 1 1 calc R . .
C8 C 0.4220(7) 1.2348(6) 0.4910(4) 0.0544(15) Uani 1 1 d . . .
H8 H 0.4192 1.2999 0.5331 0.065 Uiso 1 1 calc R . .
C9 C 0.5702(6) 1.1908(5) 0.4410(4) 0.0414(12) Uani 1 1 d . . .
C10 C 0.7249(7) 1.2427(6) 0.4597(4) 0.0508(14) Uani 1 1 d . . .
C11 C 0.8350(10) 1.4136(8) 0.5157(6) 0.084(2) Uani 1 1 d . . .
H11A H 0.7967 1.4942 0.5397 0.126 Uiso 1 1 calc R . .
H11B H 0.9022 1.4184 0.4578 0.126 Uiso 1 1 calc R . .
H11C H 0.9012 1.3663 0.5640 0.126 Uiso 1 1 calc R . .
C12 C 0.6723(6) 0.6404(5) 0.2474(4) 0.0402(11) Uani 1 1 d . . .
C13 C 0.5008(7) 0.6899(6) 0.2535(4) 0.0535(14) Uani 1 1 d . . .
H13 H 0.4681 0.7740 0.2526 0.064 Uiso 1 1 calc R . .
C14 C 0.3811(8) 0.6154(7) 0.2606(5) 0.0674(18) Uani 1 1 d . . .
H14 H 0.2681 0.6498 0.2642 0.081 Uiso 1 1 calc R . .
C15 C 0.4254(9) 0.4913(8) 0.2624(6) 0.076(2) Uani 1 1 d . . .
H15 H 0.3433 0.4415 0.2676 0.091 Uiso 1 1 calc R . .
C16 C 0.5929(9) 0.4412(6) 0.2564(5) 0.0656(18) Uani 1 1 d . . .
H16 H 0.6230 0.3569 0.2567 0.079 Uiso 1 1 calc R . .
C17 C 0.7189(7) 0.5137(5) 0.2499(4) 0.0461(13) Uani 1 1 d . . .
C18 C 0.8974(8) 0.4571(5) 0.2477(4) 0.0494(13) Uani 1 1 d . . .
C19 C 1.0902(11) 0.2768(7) 0.2168(7) 0.097(3) Uani 1 1 d . . .
H19A H 1.0906 0.1959 0.1932 0.146 Uiso 1 1 calc R . .
H19B H 1.1320 0.2724 0.2816 0.146 Uiso 1 1 calc R . .
H19C H 1.1607 0.3180 0.1754 0.146 Uiso 1 1 calc R . .
O1 O 0.8658(5) 1.1896(5) 0.4453(4) 0.0801(16) Uani 1 1 d . . .
O2 O 0.6916(6) 1.3562(4) 0.4939(3) 0.0685(12) Uani 1 1 d . . .
O3 O 1.0109(5) 0.5078(4) 0.2726(3) 0.0622(11) Uani 1 1 d . . .
O4 O 0.9185(6) 0.3439(4) 0.2170(4) 0.0741(14) Uani 1 1 d . . .
S1 S 0.63994(18) 0.83632(12) 0.06262(10) 0.0432(3) Uani 1 1 d . . .
S2 S 0.57660(18) 1.08634(12) 0.12832(10) 0.0442(3) Uani 1 1 d . . .
S3 S 0.82714(16) 0.73780(13) 0.23797(10) 0.0446(3) Uani 1 1 d . . .
S4 S 0.76437(16) 1.03492(14) 0.31240(10) 0.0457(3) Uani 1 1 d . . .
Cu Cu 0.0000 1.0000 0.0000 0.0429(3) Uani 1 2 d S . .
Br1 Br 0.15000(9) 0.93609(7) 0.15698(6) 0.0702(3) Uani 1 1 d . . .
C03 C 0.789(2) 0.3446(10) -0.0172(9) 0.073(4) Uani 0.50 1 d P . .
C04 C 0.770(2) 0.4700(12) -0.0122(8) 0.079(5) Uani 0.50 1 d P . .
N02 N 0.754(3) 0.5650(13) -0.0080(11) 0.142(8) Uani 0.50 1 d P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 C1 1.382(10) 2_675 ?
C1 S2 1.713(5) . ?
C1 S1 1.719(5) . ?
C2 C3 1.337(7) . ?
C2 S2 1.742(5) . ?
C2 S4 1.758(5) . ?
C3 S1 1.750(5) . ?
C3 S3 1.758(5) . ?
C4 C5 1.377(7) . ?
C4 C9 1.398(7) . ?
C4 S4 1.797(5) . ?
C5 C6 1.375(8) . ?
C6 C7 1.381(9) . ?
C7 C8 1.372(9) . ?
C8 C9 1.387(7) . ?
C9 C10 1.485(8) . ?
C10 O1 1.206(7) . ?
C10 O2 1.337(7) . ?
C11 O2 1.447(8) . ?
C12 C17 1.398(7) . ?
C12 C13 1.404(7) . ?
C12 S3 1.781(5) . ?
C13 C14 1.370(9) . ?
C14 C15 1.368(10) . ?
C15 C16 1.376(10) . ?
C16 C17 1.395(8) . ?
C17 C18 1.474(8) . ?
C18 O3 1.208(7) . ?
C18 O4 1.317(7) . ?
C19 O4 1.462(9) . ?
Cu Br1 2.5401(8) . ?
Cu Br1 2.5401(8) 2_575 ?
C03 C04 1.380(17) . ?
C04 N02 1.045(17) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1 C1 S2 123.5(5) 2_675 . ?
C1 C1 S1 121.4(5) 2_675 . ?
S2 C1 S1 115.2(3) . . ?
C3 C2 S2 116.6(4) . . ?
C3 C2 S4 125.9(4) . . ?
S2 C2 S4 117.1(3) . . ?
C2 C3 S1 116.5(4) . . ?
C2 C3 S3 126.9(4) . . ?
S1 C3 S3 116.4(3) . . ?
C5 C4 C9 119.1(5) . . ?
C5 C4 S4 121.2(4) . . ?
C9 C4 S4 119.7(4) . . ?
C6 C5 C4 121.1(6) . . ?
C5 C6 C7 120.0(6) . . ?
C8 C7 C6 119.5(5) . . ?
C7 C8 C9 121.2(6) . . ?
C8 C9 C4 119.1(5) . . ?
C8 C9 C10 119.8(5) . . ?
C4 C9 C10 121.1(5) . . ?
O1 C10 O2 123.1(6) . . ?
O1 C10 C9 124.3(6) . . ?
O2 C10 C9 112.6(5) . . ?
C17 C12 C13 118.8(5) . . ?
C17 C12 S3 120.9(4) . . ?
C13 C12 S3 120.4(4) . . ?
C14 C13 C12 120.7(6) . . ?
C15 C14 C13 121.0(6) . . ?
C14 C15 C16 119.1(6) . . ?
C15 C16 C17 121.7(7) . . ?
C16 C17 C12 118.7(5) . . ?
C16 C17 C18 120.3(6) . . ?
C12 C17 C18 121.0(5) . . ?
O3 C18 O4 123.8(6) . . ?
O3 C18 C17 124.1(6) . . ?
O4 C18 C17 112.1(5) . . ?
C10 O2 C11 116.5(5) . . ?
C18 O4 C19 116.7(5) . . ?
C1 S1 C3 95.6(2) . . ?
C1 S2 C2 96.0(2) . . ?
C3 S3 C12 100.0(2) . . ?
C2 S4 C4 100.5(2) . . ?
Br1 Cu Br1 180.0 . 2_575 ?
N02 C04 C03 179(2) . . ?
 
_diffrn_measured_fraction_theta_max    0.880
_diffrn_reflns_theta_full              26.3154
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    1.089
_refine_diff_density_min   -0.725
_refine_diff_density_rms    0.108

#==============================================================================

#     End of CIF

#==============================================================================

 
data_TTF7_complex
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
(TTF7)(CuBr2)
;
_chemical_name_common             '(TTF7)(CUBr2)'
_chemical_melting_point           '503 (decomposed)'
_chemical_formula_moiety          'C42 H36 Br2 Cu O8 S8'
_chemical_formula_sum             'C42 H36 Br2 Cu O8 S8'
_chemical_formula_weight          1148.55
 
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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'   0.3201   1.2651
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br'  'Br'  -0.2901   2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            'Triclinic'
_symmetry_space_group_name_H-M    'P-1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    12.8898(12)
_cell_length_b                    14.8147(13)
_cell_length_c                    14.8279(13)
_cell_angle_alpha                 107.327(8)
_cell_angle_beta                  93.858(7)
_cell_angle_gamma                 115.350(9)
_cell_volume                      2379.7(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     4913
_cell_measurement_theta_min       3.5210
_cell_measurement_theta_max       25.1050
 
_exptl_crystal_description        'block'
_exptl_crystal_colour             'black'
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.22
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.603
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1158
_exptl_absorpt_coefficient_mu     2.538
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.55468
_exptl_absorpt_correction_T_max   0.78943
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source 'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measurement_method        'ω scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             20047
_diffrn_reflns_av_R_equivalents   0.0487
_diffrn_reflns_av_sigmaI/netI     0.0860
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.06
_diffrn_reflns_theta_max          28.59
_reflns_number_total              10692
_reflns_number_gt                 6246
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution     'SIR2004'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep3'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0990P)²+26.0104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          10692
_refine_ls_number_parameters      550
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1300
_refine_ls_R_factor_gt            0.0839
_refine_ls_wR_factor_ref          0.2466
_refine_ls_wR_factor_gt           0.2016
_refine_ls_goodness_of_fit_ref    1.085
_refine_ls_restrained_S_all       1.085
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.4568(8) 0.5152(7) 0.0072(7) 0.040(2) Uani 1 1 d . . .
C2 C 0.3507(8) 0.6282(8) 0.0521(8) 0.046(2) Uani 1 1 d . . .
C3 C 0.2668(7) 0.5285(8) -0.0049(8) 0.042(2) Uani 1 1 d . . .
C4 C 0.4400(9) 0.8460(8) 0.1006(8) 0.050(2) Uani 1 1 d . . .
C5 C 0.4822(10) 0.9416(9) 0.1786(8) 0.055(3) Uani 1 1 d . . .
H5 H 0.4489 0.9456 0.2324 0.066 Uiso 1 1 calc R . .
C6 C 0.5760(11) 1.0310(9) 0.1736(9) 0.060(3) Uani 1 1 d . . .
H6 H 0.6041 1.0962 0.2246 0.072 Uiso 1 1 calc R . .
C7 C 0.6281(10) 1.0270(9) 0.0974(8) 0.053(3) Uani 1 1 d . . .
C8 C 0.5821(11) 0.9303(10) 0.0182(8) 0.058(3) Uani 1 1 d . . .
H8 H 0.6157 0.9276 -0.0354 0.070 Uiso 1 1 calc R . .
C9 C 0.4874(11) 0.8385(10) 0.0181(8) 0.058(3) Uani 1 1 d . . .
H9 H 0.4564 0.7744 -0.0346 0.069 Uiso 1 1 calc R . .
C10 C 0.7302(12) 1.1191(10) 0.0913(9) 0.062(3) Uani 1 1 d . . .
C11 C 0.8638(16) 1.3049(13) 0.1654(13) 0.102(6) Uani 1 1 d . . .
H11A H 0.9314 1.2926 0.1583 0.122 Uiso 1 1 calc R . .
H11B H 0.8433 1.3217 0.1106 0.122 Uiso 1 1 calc R . .
C12 C 0.8920(15) 1.3905(14) 0.2514(14) 0.109(6) Uani 1 1 d . . .
H12A H 0.9576 1.4536 0.2504 0.164 Uiso 1 1 calc R . .
H12B H 0.9124 1.3736 0.3055 0.164 Uiso 1 1 calc R . .
H12C H 0.8253 1.4033 0.2576 0.164 Uiso 1 1 calc R . .
C13 C 0.0503(8) 0.3596(8) -0.1097(8) 0.044(2) Uani 1 1 d . . .
C14 C 0.0594(13) 0.3284(11) -0.2047(10) 0.079(4) Uani 1 1 d . . .
H14 H 0.1059 0.3791 -0.2293 0.095 Uiso 1 1 calc R . .
C15 C 0.0004(12) 0.2238(11) -0.2619(10) 0.078(4) Uani 1 1 d . . .
H15 H 0.0084 0.2027 -0.3255 0.094 Uiso 1 1 calc R . .
C16 C -0.0715(9) 0.1475(9) -0.2277(8) 0.049(2) Uani 1 1 d . . .
C17 C -0.0784(11) 0.1782(10) -0.1334(9) 0.064(3) Uani 1 1 d . . .
H17 H -0.1232 0.1271 -0.1085 0.077 Uiso 1 1 calc R . .
C18 C -0.0185(11) 0.2864(9) -0.0735(9) 0.060(3) Uani 1 1 d . . .
H18 H -0.0256 0.3079 -0.0096 0.072 Uiso 1 1 calc R . .
C19 C -0.1385(10) 0.0338(10) -0.2936(9) 0.058(3) Uani 1 1 d . . .
C20 C -0.2707(13) -0.1430(10) -0.3046(10) 0.077(4) Uani 1 1 d . . .
H20A H -0.2360 -0.1834 -0.2863 0.093 Uiso 1 1 calc R . .
H20B H -0.2758 -0.1569 -0.3734 0.093 Uiso 1 1 calc R . .
C21 C -0.3875(15) -0.1762(12) -0.2848(13) 0.100(5) Uani 1 1 d . . .
H21A H -0.4365 -0.2513 -0.3212 0.149 Uiso 1 1 calc R . .
H21B H -0.4214 -0.1361 -0.3032 0.149 Uiso 1 1 calc R . .
H21C H -0.3819 -0.1632 -0.2168 0.149 Uiso 1 1 calc R . .
C22 C 0.4420(8) 0.4895(7) 0.5004(7) 0.040(2) Uani 1 1 d . . .
C23 C 0.2457(8) 0.4954(8) 0.4915(7) 0.043(2) Uani 1 1 d . . .
C24 C 0.2265(9) 0.4082(9) 0.5135(7) 0.046(2) Uani 1 1 d . . .
C25 C 0.2122(9) 0.6645(9) 0.4745(8) 0.053(3) Uani 1 1 d . . .
C26 C 0.2528(13) 0.7493(11) 0.5606(9) 0.072(4) Uani 1 1 d . . .
H26 H 0.2474 0.7382 0.6190 0.086 Uiso 1 1 calc R . .
C27 C 0.3020(13) 0.8523(11) 0.5590(9) 0.070(4) Uani 1 1 d . . .
H27 H 0.3304 0.9107 0.6169 0.084 Uiso 1 1 calc R . .
C28 C 0.3092(10) 0.8690(10) 0.4728(8) 0.056(3) Uani 1 1 d . . .
C29 C 0.2670(13) 0.7827(11) 0.3877(9) 0.070(3) Uani 1 1 d . . .
H29 H 0.2717 0.7937 0.3292 0.084 Uiso 1 1 calc R . .
C30 C 0.2170(13) 0.6779(11) 0.3875(10) 0.071(3) Uani 1 1 d . . .
H30 H 0.1878 0.6193 0.3297 0.085 Uiso 1 1 calc R . .
C31 C 0.3614(11) 0.9793(10) 0.4704(9) 0.058(3) Uani 1 1 d . . .
C32 C 0.4190(14) 1.1619(10) 0.5600(10) 0.074(4) Uani 1 1 d . . .
H32A H 0.3601 1.1697 0.5234 0.089 Uiso 1 1 calc R . .
H32B H 0.4887 1.1827 0.5334 0.089 Uiso 1 1 calc R . .
C33 C 0.4480(14) 1.2286(12) 0.6619(10) 0.088(5) Uani 1 1 d . . .
H33A H 0.4788 1.3023 0.6682 0.132 Uiso 1 1 calc R . .
H33B H 0.5060 1.2200 0.6973 0.132 Uiso 1 1 calc R . .
H33C H 0.3783 1.2075 0.6872 0.132 Uiso 1 1 calc R . .
C34 C 0.0238(9) 0.2120(9) 0.4315(8) 0.051(3) Uani 1 1 d . . .
C35 C 0.0303(10) 0.2173(9) 0.3413(8) 0.056(3) Uani 1 1 d . . .
H35 H 0.0756 0.2823 0.3342 0.068 Uiso 1 1 calc R . .
C36 C -0.0326(10) 0.1231(8) 0.2598(8) 0.055(3) Uani 1 1 d . . .
H36 H -0.0282 0.1257 0.1982 0.066 Uiso 1 1 calc R . .
C37 C -0.1014(9) 0.0258(9) 0.2695(8) 0.053(3) Uani 1 1 d . . .
C38 C -0.1062(11) 0.0246(10) 0.3630(10) 0.070(4) Uani 1 1 d . . .
H38 H -0.1514 -0.0396 0.3714 0.084 Uiso 1 1 calc R . .
C39 C -0.0450(11) 0.1167(10) 0.4421(9) 0.065(3) Uani 1 1 d . . .
H39 H -0.0499 0.1149 0.5039 0.078 Uiso 1 1 calc R . .
C40 C -0.1644(10) -0.0759(10) 0.1852(9) 0.061(3) Uani 1 1 d . . .
C41 C -0.1915(12) -0.1622(10) 0.0172(9) 0.075(4) Uani 1 1 d . . .
H41A H -0.2762 -0.1894 0.0015 0.090 Uiso 1 1 calc R . .
H41B H -0.1757 -0.2171 0.0278 0.090 Uiso 1 1 calc R . .
C42 C -0.1404(19) -0.1338(14) -0.0615(12) 0.135(9) Uani 1 1 d . . .
H42A H -0.1741 -0.1962 -0.1200 0.203 Uiso 1 1 calc R . .
H42B H -0.0567 -0.1069 -0.0450 0.203 Uiso 1 1 calc R . .
H42C H -0.1570 -0.0797 -0.0714 0.203 Uiso 1 1 calc R . .
O1 O 0.7807(11) 1.1166(9) 0.0254(8) 0.101(4) Uani 1 1 d . . .
O2 O 0.7635(8) 1.2076(7) 0.1671(7) 0.076(3) Uani 1 1 d . . .
O3 O -0.1407(8) 0.0026(8) -0.3800(6) 0.079(3) Uani 1 1 d . . .
O4 O -0.1987(8) -0.0309(7) -0.2504(6) 0.075(3) Uani 1 1 d . . .
O5 O 0.3874(9) 0.9990(8) 0.3993(7) 0.080(3) Uani 1 1 d . . .
O6 O 0.3736(8) 1.0521(7) 0.5550(6) 0.068(2) Uani 1 1 d . . .
O7 O -0.2329(9) -0.1594(8) 0.1895(7) 0.096(3) Uani 1 1 d . . .
O8 O -0.1374(7) -0.0653(6) 0.1035(6) 0.068(2) Uani 1 1 d . . .
S1 S 0.4931(2) 0.6452(2) 0.0775(2) 0.0512(7) Uani 1 1 d . . .
S2 S 0.3112(2) 0.43189(19) -0.0461(2) 0.0467(6) Uani 1 1 d . . .
S3 S 0.3181(2) 0.7314(2) 0.1086(2) 0.0579(8) Uani 1 1 d . . .
S4 S 0.1196(2) 0.4989(2) -0.0327(3) 0.0622(8) Uani 1 1 d . . .
S5 S 0.3872(2) 0.5703(2) 0.4781(2) 0.0497(6) Uani 1 1 d . . .
S6 S 0.3447(2) 0.3823(2) 0.5250(2) 0.0517(7) Uani 1 1 d . . .
S7 S 0.1359(3) 0.5303(3) 0.4743(3) 0.0706(9) Uani 1 1 d . . .
S8 S 0.0952(3) 0.3294(2) 0.5399(2) 0.0614(8) Uani 1 1 d . . .
Cu Cu 0.41789(13) 0.42997(10) 0.21938(9) 0.0512(4) Uani 1 1 d . . .
Br1 Br 0.61238(15) 0.42350(14) 0.22741(12) 0.0902(5) Uani 1 1 d . . .
Br2 Br 0.22202(17) 0.43441(15) 0.20999(13) 0.0963(6) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 C1 1.377(18) 2_665 ?
C1 S2 1.704(9) . ?
C1 S1 1.726(9) . ?
C2 C3 1.353(13) . ?
C2 S1 1.740(10) . ?
C2 S3 1.747(10) . ?
C3 S2 1.726(9) . ?
C3 S4 1.743(9) . ?
C4 C5 1.385(14) . ?
C4 C9 1.399(15) . ?
C4 S3 1.796(11) . ?
C5 C6 1.386(15) . ?
C6 C7 1.352(15) . ?
C7 C8 1.400(16) . ?
C7 C10 1.468(17) . ?
C8 C9 1.384(17) . ?
C10 O1 1.209(15) . ?
C10 O2 1.320(15) . ?
C11 C12 1.40(2) . ?
C11 O2 1.476(16) . ?
C13 C18 1.355(15) . ?
C13 C14 1.375(17) . ?
C13 S4 1.801(10) . ?
C14 C15 1.350(19) . ?
C15 C16 1.378(16) . ?
C16 C17 1.357(15) . ?
C16 C19 1.483(16) . ?
C17 C18 1.397(16) . ?
C19 O3 1.219(14) . ?
C19 O4 1.315(14) . ?
C20 O4 1.432(15) . ?
C20 C21 1.45(2) . ?
C22 C22 1.393(18) 2_666 ?
C22 S6 1.712(10) . ?
C22 S5 1.723(10) . ?
C23 C24 1.351(14) . ?
C23 S7 1.728(10) . ?
C23 S5 1.744(10) . ?
C24 S6 1.733(11) . ?
C24 S8 1.746(10) . ?
C25 C30 1.364(17) . ?
C25 C26 1.370(16) . ?
C25 S7 1.801(12) . ?
C26 C27 1.388(18) . ?
C27 C28 1.374(16) . ?
C28 C29 1.369(17) . ?
C28 C31 1.489(17) . ?
C29 C30 1.402(18) . ?
C31 O5 1.207(14) . ?
C31 O6 1.335(14) . ?
C32 O6 1.450(15) . ?
C32 C33 1.454(18) . ?
C34 C35 1.370(15) . ?
C34 C39 1.372(15) . ?
C34 S8 1.794(11) . ?
C35 C36 1.399(15) . ?
C36 C37 1.390(15) . ?
C37 C38 1.397(16) . ?
C37 C40 1.479(16) . ?
C38 C39 1.364(17) . ?
C40 O7 1.197(14) . ?
C40 O8 1.318(14) . ?
C41 O8 1.454(14) . ?
C41 C42 1.46(2) . ?
Cu Br1 2.546(2) . ?
Cu Br2 2.549(2) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1 C1 S2 123.4(10) 2_665 . ?
C1 C1 S1 120.5(10) 2_665 . ?
S2 C1 S1 116.1(5) . . ?
C3 C2 S1 116.2(7) . . ?
C3 C2 S3 122.7(7) . . ?
S1 C2 S3 120.8(6) . . ?
C2 C3 S2 117.2(7) . . ?
C2 C3 S4 121.1(7) . . ?
S2 C3 S4 121.7(6) . . ?
C5 C4 C9 122.2(11) . . ?
C5 C4 S3 116.8(9) . . ?
C9 C4 S3 121.0(8) . . ?
C4 C5 C6 117.6(10) . . ?
C7 C6 C5 122.5(10) . . ?
C6 C7 C8 118.9(11) . . ?
C6 C7 C10 123.9(11) . . ?
C8 C7 C10 117.1(10) . . ?
C9 C8 C7 121.3(10) . . ?
C8 C9 C4 117.4(10) . . ?
O1 C10 O2 122.3(12) . . ?
O1 C10 C7 125.1(12) . . ?
O2 C10 C7 112.6(11) . . ?
C12 C11 O2 109.6(14) . . ?
C18 C13 C14 120.6(10) . . ?
C18 C13 S4 118.0(8) . . ?
C14 C13 S4 121.3(9) . . ?
C15 C14 C13 119.6(12) . . ?
C14 C15 C16 121.3(12) . . ?
C17 C16 C15 119.0(11) . . ?
C17 C16 C19 121.2(10) . . ?
C15 C16 C19 119.8(11) . . ?
C16 C17 C18 120.3(11) . . ?
C13 C18 C17 119.2(10) . . ?
O3 C19 O4 122.7(11) . . ?
O3 C19 C16 123.9(11) . . ?
O4 C19 C16 113.3(10) . . ?
O4 C20 C21 108.9(12) . . ?
C22 C22 S6 122.1(10) 2_666 . ?
C22 C22 S5 122.4(10) 2_666 . ?
S6 C22 S5 115.5(5) . . ?
C24 C23 S7 122.3(8) . . ?
C24 C23 S5 116.5(8) . . ?
S7 C23 S5 121.2(6) . . ?
C23 C24 S6 116.6(8) . . ?
C23 C24 S8 123.5(8) . . ?
S6 C24 S8 119.6(6) . . ?
C30 C25 C26 122.2(12) . . ?
C30 C25 S7 118.4(9) . . ?
C26 C25 S7 119.1(10) . . ?
C25 C26 C27 118.6(12) . . ?
C28 C27 C26 120.9(12) . . ?
C29 C28 C27 119.3(12) . . ?
C29 C28 C31 119.6(11) . . ?
C27 C28 C31 121.1(11) . . ?
C28 C29 C30 120.9(12) . . ?
C25 C30 C29 118.2(12) . . ?
O5 C31 O6 124.7(12) . . ?
O5 C31 C28 123.2(11) . . ?
O6 C31 C28 112.1(10) . . ?
O6 C32 C33 107.0(11) . . ?
C35 C34 C39 120.7(11) . . ?
C35 C34 S8 122.0(9) . . ?
C39 C34 S8 117.1(9) . . ?
C34 C35 C36 118.8(11) . . ?
C37 C36 C35 121.1(11) . . ?
C36 C37 C38 118.1(11) . . ?
C36 C37 C40 122.4(11) . . ?
C38 C37 C40 119.5(11) . . ?
C39 C38 C37 120.6(11) . . ?
C38 C39 C34 120.7(11) . . ?
O7 C40 O8 122.9(11) . . ?
O7 C40 C37 124.4(12) . . ?
O8 C40 C37 112.7(10) . . ?
O8 C41 C42 107.1(11) . . ?
C10 O2 C11 116.0(12) . . ?
C19 O4 C20 120.2(10) . . ?
C31 O6 C32 117.0(10) . . ?
C40 O8 C41 116.6(9) . . ?
C1 S1 C2 95.0(5) . . ?
C1 S2 C3 95.5(4) . . ?
C2 S3 C4 102.0(5) . . ?
C3 S4 C13 102.1(4) . . ?
C22 S5 C23 95.4(5) . . ?
C22 S6 C24 96.0(5) . . ?
C23 S7 C25 104.7(5) . . ?
C24 S8 C34 103.4(5) . . ?
Br1 Cu Br2 179.38(8) . . ?
 
_diffrn_measured_fraction_theta_max    0.880
_diffrn_reflns_theta_full              26.3154
_diffrn_measured_fraction_theta_full   0.9982
_refine_diff_density_max    0.937
_refine_diff_density_min   -0.815
_refine_diff_density_rms    0.151

#==============================================================================

#     End of CIF

#==============================================================================
