# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

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

data_c3lum
_database_code_depnum_ccdc_archive 'CCDC 1585528'
_audit_update_record             
;
2017-11-14 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 complex of copper(I) iodide with 6-methyl-2-ethylthiopyridine
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H22 Cu3 I3 N2 S2'
_chemical_formula_sum            'C16 H22 Cu3 I3 N2 S2'
_chemical_formula_weight         877.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.6005(6)
_cell_length_b                   17.2685(15)
_cell_length_c                   15.6571(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.090(2)
_cell_angle_gamma                90
_cell_volume                     2481.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      27.46

_exptl_crystal_description       needle-prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.350
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.454
_shelx_estimated_absorpt_T_min   0.068
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4312
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21846
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.442
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2845
_reflns_number_gt                2492
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+9.3078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2845
_refine_ls_number_parameters     137
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.46587(3) 0.59307(2) 0.88351(2) 0.05179(13) Uani 1 1 d . . . . .
Cu1 Cu 0.21501(7) 0.53640(3) 0.81274(5) 0.06083(19) Uani 1 1 d . . . . .
Cu2 Cu 0.5000 0.51393(5) 0.7500 0.0616(2) Uani 1 2 d S T P A .
S1 S 0.28963(15) 0.43818(7) 0.67699(8) 0.0568(3) Uani 1 1 d D . . . .
I2 I 0.0000 0.62300(3) 0.7500 0.1252(4) Uani 1 2 d S T P . .
N1 N 0.2008(4) 0.4209(2) 0.8169(3) 0.0451(8) Uani 1 1 d . . . . .
C1 C 0.2371(5) 0.3790(2) 0.7548(3) 0.0488(10) Uani 1 1 d . . . . .
C2 C 0.1613(5) 0.3837(3) 0.8818(4) 0.0541(11) Uani 1 1 d . . . . .
C3 C 0.1569(7) 0.3039(4) 0.8840(5) 0.0765(17) Uani 1 1 d . . . . .
H1 H 0.1302 0.2791 0.9295 0.092 Uiso 1 1 calc R U . . .
C4 C 0.1917(9) 0.2611(3) 0.8193(6) 0.091(2) Uani 1 1 d . . . . .
H3 H 0.1873 0.2073 0.8202 0.109 Uiso 1 1 calc R U . . .
C5 C 0.2333(8) 0.2986(3) 0.7530(5) 0.0756(17) Uani 1 1 d . . . . .
H2 H 0.2580 0.2709 0.7085 0.091 Uiso 1 1 calc R U . . .
C7 C 0.1266(7) 0.4341(4) 0.9502(4) 0.0746(15) Uani 1 1 d . . . . .
H7A H 0.0999 0.4023 0.9932 0.112 Uiso 1 1 calc R U . . .
H7B H 0.2105 0.4645 0.9798 0.112 Uiso 1 1 calc R U . . .
H7C H 0.0470 0.4677 0.9216 0.112 Uiso 1 1 calc R U . . .
C6 C 0.3559(14) 0.3710(7) 0.6109(9) 0.058(3) Uani 0.5 1 d D . P A 1
H6A H 0.4207 0.3985 0.5841 0.070 Uiso 0.5 1 calc R U P A 1
H6B H 0.4134 0.3319 0.6504 0.070 Uiso 0.5 1 calc R U P A 1
C8 C 0.2407(18) 0.3301(10) 0.5369(9) 0.110(7) Uani 0.5 1 d D . P A 1
H8A H 0.2872 0.2956 0.5056 0.166 Uiso 0.5 1 calc R U P A 1
H8B H 0.1774 0.3011 0.5623 0.166 Uiso 0.5 1 calc R U P A 1
H8C H 0.1848 0.3678 0.4959 0.166 Uiso 0.5 1 calc R U P A 1
C6' C 0.288(2) 0.3795(10) 0.5850(8) 0.092(6) Uani 0.5 1 d D . P A 2
H6C H 0.2070 0.3434 0.5725 0.111 Uiso 0.5 1 calc R U P A 2
H6D H 0.2785 0.4109 0.5323 0.111 Uiso 0.5 1 calc R U P A 2
C8' C 0.4297(15) 0.3368(8) 0.6102(9) 0.079(4) Uani 0.5 1 d D . P A 2
H8D H 0.4341 0.3037 0.5618 0.119 Uiso 0.5 1 calc R U P A 2
H8E H 0.5086 0.3733 0.6225 0.119 Uiso 0.5 1 calc R U P A 2
H8F H 0.4374 0.3061 0.6625 0.119 Uiso 0.5 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5332(7) . ?
I1 Cu2 2.5976(6) . ?
Cu1 N1 2.001(4) . ?
Cu1 I2 2.5040(7) . ?
Cu2 S1 2.3957(13) 2_656 ?
Cu2 S1 2.3958(14) . ?
Cu2 I1 2.5976(6) 2_656 ?
S1 C6' 1.758(9) . ?
S1 C1 1.773(5) . ?
S1 C6 1.792(8) . ?
I2 Cu1 2.5040(7) 2_556 ?
N1 C1 1.339(6) . ?
N1 C2 1.347(6) . ?
C1 C5 1.389(7) . ?
C2 C3 1.379(8) . ?
C2 C7 1.491(8) . ?
C3 C4 1.373(9) . ?
C3 H1 0.9300 . ?
C4 C5 1.378(9) . ?
C4 H3 0.9300 . ?
C5 H2 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 C8 1.520(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6' C8' 1.495(9) . ?
C6' H6C 0.9700 . ?
C6' H6D 0.9700 . ?
C8' H8D 0.9600 . ?
C8' H8E 0.9600 . ?
C8' H8F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu2 76.899(18) . . ?
N1 Cu1 I2 123.48(11) . . ?
N1 Cu1 I1 115.84(11) . . ?
I2 Cu1 I1 120.60(3) . . ?
S1 Cu2 S1 113.81(7) 2_656 . ?
S1 Cu2 I1 101.03(3) 2_656 . ?
S1 Cu2 I1 112.53(3) . . ?
S1 Cu2 I1 112.53(3) 2_656 2_656 ?
S1 Cu2 I1 101.03(3) . 2_656 ?
I1 Cu2 I1 116.52(4) . 2_656 ?
C6' S1 C1 107.1(8) . . ?
C1 S1 C6 104.1(5) . . ?
C6' S1 Cu2 120.6(7) . . ?
C1 S1 Cu2 110.92(16) . . ?
C6 S1 Cu2 103.7(4) . . ?
Cu1 I2 Cu1 106.66(3) 2_556 . ?
C1 N1 C2 118.7(4) . . ?
C1 N1 Cu1 118.7(3) . . ?
C2 N1 Cu1 122.5(3) . . ?
N1 C1 C5 123.0(5) . . ?
N1 C1 S1 112.0(3) . . ?
C5 C1 S1 125.0(4) . . ?
N1 C2 C3 120.9(5) . . ?
N1 C2 C7 115.8(5) . . ?
C3 C2 C7 123.3(5) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H1 119.9 . . ?
C2 C3 H1 119.9 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H3 120.3 . . ?
C5 C4 H3 120.3 . . ?
C4 C5 C1 117.8(6) . . ?
C4 C5 H2 121.1 . . ?
C1 C5 H2 121.1 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C6 S1 116.0(9) . . ?
C8 C6 H6A 108.3 . . ?
S1 C6 H6A 108.3 . . ?
C8 C6 H6B 108.3 . . ?
S1 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8' C6' S1 106.2(9) . . ?
C8' C6' H6C 110.5 . . ?
S1 C6' H6C 110.5 . . ?
C8' C6' H6D 110.5 . . ?
S1 C6' H6D 110.5 . . ?
H6C C6' H6D 108.7 . . ?
C6' C8' H8D 109.5 . . ?
C6' C8' H8E 109.5 . . ?
H8D C8' H8E 109.5 . . ?
C6' C8' H8F 109.5 . . ?
H8D C8' H8F 109.5 . . ?
H8E C8' H8F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C5 1.3(8) . . . . ?
Cu1 N1 C1 C5 178.9(5) . . . . ?
C2 N1 C1 S1 -178.6(3) . . . . ?
Cu1 N1 C1 S1 -1.1(5) . . . . ?
C6' S1 C1 N1 -164.9(6) . . . . ?
C6 S1 C1 N1 172.5(6) . . . . ?
Cu2 S1 C1 N1 61.5(4) . . . . ?
C6' S1 C1 C5 15.1(8) . . . . ?
C6 S1 C1 C5 -7.5(7) . . . . ?
Cu2 S1 C1 C5 -118.4(5) . . . . ?
C1 N1 C2 C3 -0.6(7) . . . . ?
Cu1 N1 C2 C3 -178.1(4) . . . . ?
C1 N1 C2 C7 178.3(5) . . . . ?
Cu1 N1 C2 C7 0.8(6) . . . . ?
N1 C2 C3 C4 -0.5(10) . . . . ?
C7 C2 C3 C4 -179.3(7) . . . . ?
C2 C3 C4 C5 1.0(12) . . . . ?
C3 C4 C5 C1 -0.4(12) . . . . ?
N1 C1 C5 C4 -0.8(10) . . . . ?
S1 C1 C5 C4 179.1(6) . . . . ?
C1 S1 C6 C8 80.7(12) . . . . ?
Cu2 S1 C6 C8 -163.2(11) . . . . ?
C1 S1 C6' C8' -82.1(14) . . . . ?
Cu2 S1 C6' C8' 46.0(16) . . . . ?

_refine_diff_density_max         1.034
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.201


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

data_c3_2
_database_code_depnum_ccdc_archive 'CCDC 1866163'
_audit_update_record             
;
2018-09-06 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 Complex of copper(I) iodide with 6-methyl-2-ethylthiopyridine (2:2)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H22 Cu2 I2 N2 S2'
_chemical_formula_sum            'C16 H22 Cu2 I2 N2 S2'
_chemical_formula_weight         687.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.7276(4)
_cell_length_b                   14.4775(7)
_cell_length_c                   9.7601(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.665(2)
_cell_angle_gamma                90
_cell_volume                     1137.99(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9610
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.32

_exptl_crystal_description       prism-plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.766
_shelx_estimated_absorpt_T_min   0.135
_shelx_estimated_absorpt_T_max   0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5088
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15030
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.663
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2545
_reflns_number_gt                2221
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+3.2235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2545
_refine_ls_number_parameters     111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.005
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.19259(5) 1.09346(3) 0.52067(3) 0.07258(15) Uani 1 1 d . . . . .
Cu1 Cu 0.08032(8) 1.00208(4) 0.64122(5) 0.05429(17) Uani 1 1 d . . . . .
S1 S 0.05682(17) 0.87168(9) 0.87064(13) 0.0632(3) Uani 1 1 d . . . . .
N1 N 0.2120(4) 1.0214(2) 0.8570(3) 0.0420(7) Uani 1 1 d . . . . .
C1 C 0.1953(5) 0.9619(3) 0.9564(4) 0.0436(9) Uani 1 1 d . . . . .
C2 C 0.0378(7) 0.8079(4) 1.0222(7) 0.0739(15) Uani 1 1 d . . . . .
H4 H 0.0320 0.8516 1.0955 0.089 Uiso 1 1 calc R U . . .
H5 H -0.0661 0.7740 0.9848 0.089 Uiso 1 1 calc R U . . .
C3 C 0.1762(10) 0.7411(4) 1.0980(8) 0.095(2) Uani 1 1 d . . . . .
H3 H 0.1717 0.6914 1.0314 0.143 Uiso 1 1 calc R U . . .
H1 H 0.1645 0.7167 1.1850 0.143 Uiso 1 1 calc R U . . .
H2 H 0.2808 0.7723 1.1263 0.143 Uiso 1 1 calc R U . . .
C4 C 0.2794(6) 0.9730(4) 1.1082(5) 0.0592(12) Uani 1 1 d . . . . .
H6 H 0.2638 0.9321 1.1751 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3859(7) 1.0462(4) 1.1563(6) 0.0708(15) Uani 1 1 d . . . . .
H7 H 0.4460 1.0544 1.2575 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4049(7) 1.1071(4) 1.0579(7) 0.0699(14) Uani 1 1 d . . . . .
H8 H 0.4771 1.1569 1.0913 0.084 Uiso 1 1 calc R U . . .
C7 C 0.3151(6) 1.0940(3) 0.9068(6) 0.0548(11) Uani 1 1 d . . . . .
C8 C 0.3257(8) 1.1590(4) 0.7919(7) 0.0783(16) Uani 1 1 d . . . . .
H10 H 0.3625 1.1260 0.7248 0.117 Uiso 1 1 calc R U . . .
H11 H 0.4032 1.2074 0.8393 0.117 Uiso 1 1 calc R U . . .
H9 H 0.2182 1.1853 0.7377 0.117 Uiso 1 1 calc R U . . .


_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
I1 Cu1 2.5618(6) 3_576 ?
I1 Cu1 2.5784(7) . ?
Cu1 N1 1.992(3) . ?
Cu1 I1 2.5617(6) 3_576 ?
Cu1 Cu1 2.5670(10) 3_576 ?
S1 C1 1.757(4) . ?
S1 C2 1.805(5) . ?
N1 C1 1.346(5) . ?
N1 C7 1.348(6) . ?
C1 C4 1.386(6) . ?
C2 C3 1.501(8) . ?
C2 H4 0.9700 . ?
C2 H5 0.9700 . ?
C3 H3 0.9600 . ?
C3 H1 0.9600 . ?
C3 H2 0.9600 . ?
C4 C5 1.367(8) . ?
C4 H6 0.9300 . ?
C5 C6 1.361(8) . ?
C5 H7 0.9300 . ?
C6 C7 1.391(7) . ?
C6 H8 0.9300 . ?
C7 C8 1.494(7) . ?
C8 H10 0.9600 . ?
C8 H11 0.9600 . ?
C8 H9 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 59.92(2) 3_576 . ?
N1 Cu1 I1 121.72(10) . 3_576 ?
N1 Cu1 Cu1 172.92(11) . 3_576 ?
I1 Cu1 Cu1 60.36(2) 3_576 3_576 ?
N1 Cu1 I1 117.75(9) . . ?
I1 Cu1 I1 120.08(2) 3_576 . ?
Cu1 Cu1 I1 59.72(2) 3_576 . ?
C1 S1 C2 104.7(2) . . ?
C1 N1 C7 118.8(4) . . ?
C1 N1 Cu1 119.6(3) . . ?
C7 N1 Cu1 121.6(3) . . ?
N1 C1 C4 122.4(4) . . ?
N1 C1 S1 112.2(3) . . ?
C4 C1 S1 125.4(4) . . ?
C3 C2 S1 115.0(4) . . ?
C3 C2 H4 108.5 . . ?
S1 C2 H4 108.5 . . ?
C3 C2 H5 108.5 . . ?
S1 C2 H5 108.5 . . ?
H4 C2 H5 107.5 . . ?
C2 C3 H3 109.5 . . ?
C2 C3 H1 109.5 . . ?
H3 C3 H1 109.5 . . ?
C2 C3 H2 109.5 . . ?
H3 C3 H2 109.5 . . ?
H1 C3 H2 109.5 . . ?
C5 C4 C1 117.9(5) . . ?
C5 C4 H6 121.1 . . ?
C1 C4 H6 121.1 . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H7 119.6 . . ?
C4 C5 H7 119.6 . . ?
C5 C6 C7 119.2(5) . . ?
C5 C6 H8 120.4 . . ?
C7 C6 H8 120.4 . . ?
N1 C7 C6 120.9(5) . . ?
N1 C7 C8 116.5(4) . . ?
C6 C7 C8 122.6(5) . . ?
C7 C8 H10 109.5 . . ?
C7 C8 H11 109.5 . . ?
H10 C8 H11 109.5 . . ?
C7 C8 H9 109.5 . . ?
H10 C8 H9 109.5 . . ?
H11 C8 H9 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C4 0.5(6) . . . . ?
Cu1 N1 C1 C4 -177.9(3) . . . . ?
C7 N1 C1 S1 -179.7(3) . . . . ?
Cu1 N1 C1 S1 1.8(4) . . . . ?
C2 S1 C1 N1 -174.5(3) . . . . ?
C2 S1 C1 C4 5.2(5) . . . . ?
C1 S1 C2 C3 -80.9(5) . . . . ?
N1 C1 C4 C5 -1.8(7) . . . . ?
S1 C1 C4 C5 178.5(4) . . . . ?
C1 C4 C5 C6 1.6(8) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
C1 N1 C7 C6 0.9(6) . . . . ?
Cu1 N1 C7 C6 179.3(4) . . . . ?
C1 N1 C7 C8 -178.6(4) . . . . ?
Cu1 N1 C7 C8 -0.2(5) . . . . ?
C5 C6 C7 N1 -1.0(8) . . . . ?
C5 C6 C7 C8 178.5(5) . . . . ?

_refine_diff_density_max         2.007
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.094



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

data_c3
_database_code_depnum_ccdc_archive 'CCDC 1866162'
_audit_update_record             
;
2018-09-06 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
 Complex of copper(I) iodide with 6-methyl-2-ethylthiopyridine (3:2)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H22 Cu3 I3 N2 S2'
_chemical_formula_sum            'C16 H22 Cu3 I3 N2 S2'
_chemical_formula_weight         877.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.9190(5)
_cell_length_b                   9.0927(6)
_cell_length_c                   13.9818(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.811(2)
_cell_angle_gamma                90
_cell_volume                     1254.55(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      27.42

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    6.382
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23069
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.080
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2651
_reflns_number_gt                2130
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0086P)²+3.4038P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2651
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.43615(3) -0.38282(3) 0.32187(2) 0.04522(9) Uani 1 1 d . . . . .
I2 I -0.7500 -0.03817(5) 0.2500 0.04290(11) Uani 1 2 d S T P . .
Cu1 Cu -0.57216(5) -0.21582(6) 0.20393(4) 0.04375(14) Uani 1 1 d . . . . .
Cu3 Cu -0.2500 -0.22521(9) 0.2500 0.04512(19) Uani 1 2 d S T P . .
S1 S -0.16547(10) -0.06681(12) 0.37765(7) 0.0404(2) Uani 1 1 d . . . . .
N1 N 0.0341(3) -0.2415(4) 0.4335(2) 0.0342(7) Uani 1 1 d . . . . .
C1 C -0.0783(4) -0.1835(4) 0.4641(3) 0.0360(9) Uani 1 1 d . . . . .
C2 C 0.1134(4) -0.3301(5) 0.4924(3) 0.0401(9) Uani 1 1 d . . . . .
C3 C 0.0805(5) -0.3617(5) 0.5844(3) 0.0522(12) Uani 1 1 d . . . . .
H3A H 0.1357 -0.4228 0.6248 0.063 Uiso 1 1 calc R U . . .
C4 C -0.0344(5) -0.3018(6) 0.6145(3) 0.0572(13) Uani 1 1 d . . . . .
H2 H -0.0573 -0.3220 0.6760 0.069 Uiso 1 1 calc R U . . .
C5 C -0.1171(5) -0.2110(5) 0.5543(3) 0.0501(11) Uani 1 1 d . . . . .
H1 H -0.1957 -0.1703 0.5740 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2374(4) -0.3904(5) 0.4542(3) 0.0527(11) Uani 1 1 d . . . . .
H6A H 0.2130 -0.4345 0.3925 0.079 Uiso 1 1 calc R U . . .
H6B H 0.2780 -0.4632 0.4978 0.079 Uiso 1 1 calc R U . . .
H6C H 0.3009 -0.3122 0.4478 0.079 Uiso 1 1 calc R U . . .
C7 C -0.3098(4) -0.0021(5) 0.4364(3) 0.0554(13) Uani 1 1 d . . . . .
H5 H -0.3682 -0.0841 0.4486 0.066 Uiso 1 1 calc R U . . .
H6 H -0.2789 0.0437 0.4974 0.066 Uiso 1 1 calc R U . . .
C8 C -0.3861(5) 0.1076(6) 0.3713(4) 0.0734(16) Uani 1 1 d . . . . .
H7 H -0.4167 0.0612 0.3113 0.088 Uiso 1 1 calc R U . . .
H8 H -0.3277 0.1884 0.3598 0.088 Uiso 1 1 calc R U . . .
H9 H -0.4628 0.1431 0.4011 0.088 Uiso 1 1 calc R U . . .


_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
I1 Cu1 2.5288(6) . ?
I1 Cu3 2.6170(5) . ?
I2 Cu1 2.5231(6) 2_355 ?
I2 Cu1 2.5231(6) . ?
Cu1 N1 2.009(3) 2_455 ?
Cu3 S1 2.3790(11) 2_455 ?
Cu3 S1 2.3791(11) . ?
Cu3 I1 2.6169(5) 2_455 ?
S1 C1 1.768(4) . ?
S1 C7 1.819(4) . ?
N1 C1 1.342(5) . ?
N1 C2 1.348(5) . ?
N1 Cu1 2.009(3) 2_455 ?
C1 C5 1.377(5) . ?
C2 C3 1.388(6) . ?
C2 C6 1.493(6) . ?
C3 C4 1.368(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.386(7) . ?
C4 H2 0.9300 . ?
C5 H1 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.503(7) . ?
C7 H5 0.9700 . ?
C7 H6 0.9700 . ?
C8 H7 0.9600 . ?
C8 H8 0.9600 . ?
C8 H9 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu3 76.782(17) . . ?
Cu1 I2 Cu1 100.38(3) 2_355 . ?
N1 Cu1 I2 121.50(9) 2_455 . ?
N1 Cu1 I1 114.48(9) 2_455 . ?
I2 Cu1 I1 123.96(2) . . ?
S1 Cu3 S1 105.48(6) 2_455 . ?
S1 Cu3 I1 104.61(3) 2_455 2_455 ?
S1 Cu3 I1 114.26(3) . 2_455 ?
S1 Cu3 I1 114.26(3) 2_455 . ?
S1 Cu3 I1 104.61(3) . . ?
I1 Cu3 I1 113.59(3) 2_455 . ?
C1 S1 C7 103.8(2) . . ?
C1 S1 Cu3 105.11(13) . . ?
C7 S1 Cu3 107.52(15) . . ?
C1 N1 C2 119.5(3) . . ?
C1 N1 Cu1 120.2(3) . 2_455 ?
C2 N1 Cu1 120.0(3) . 2_455 ?
N1 C1 C5 122.6(4) . . ?
N1 C1 S1 112.4(3) . . ?
C5 C1 S1 124.9(3) . . ?
N1 C2 C3 120.8(4) . . ?
N1 C2 C6 116.8(4) . . ?
C3 C2 C6 122.3(4) . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H2 119.7 . . ?
C5 C4 H2 119.7 . . ?
C1 C5 C4 117.4(4) . . ?
C1 C5 H1 121.3 . . ?
C4 C5 H1 121.3 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 S1 108.2(4) . . ?
C8 C7 H5 110.1 . . ?
S1 C7 H5 110.1 . . ?
C8 C7 H6 110.1 . . ?
S1 C7 H6 110.1 . . ?
H5 C7 H6 108.4 . . ?
C7 C8 H7 109.5 . . ?
C7 C8 H8 109.5 . . ?
H7 C8 H8 109.5 . . ?
C7 C8 H9 109.5 . . ?
H7 C8 H9 109.5 . . ?
H8 C8 H9 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C5 -0.1(6) . . . . ?
Cu1 N1 C1 C5 172.7(3) 2_455 . . . ?
C2 N1 C1 S1 178.4(3) . . . . ?
Cu1 N1 C1 S1 -8.8(4) 2_455 . . . ?
C7 S1 C1 N1 -179.3(3) . . . . ?
Cu3 S1 C1 N1 67.9(3) . . . . ?
C7 S1 C1 C5 -0.9(4) . . . . ?
Cu3 S1 C1 C5 -113.6(3) . . . . ?
C1 N1 C2 C3 -0.2(6) . . . . ?
Cu1 N1 C2 C3 -173.1(3) 2_455 . . . ?
C1 N1 C2 C6 -179.7(4) . . . . ?
Cu1 N1 C2 C6 7.5(5) 2_455 . . . ?
N1 C2 C3 C4 0.2(6) . . . . ?
C6 C2 C3 C4 179.6(4) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
N1 C1 C5 C4 0.4(6) . . . . ?
S1 C1 C5 C4 -177.9(3) . . . . ?
C3 C4 C5 C1 -0.4(7) . . . . ?
C1 S1 C7 C8 176.0(3) . . . . ?
Cu3 S1 C7 C8 -73.0(3) . . . . ?

_refine_diff_density_max         0.705
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.101


