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

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

data_agpe
_database_code_depnum_ccdc_archive 'CCDC 1052191'
_audit_update_record             
;
2015-10-02 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H54 Ag2 N2 P2 S4'
_chemical_formula_weight         1088.87

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'
P P 0.1023 0.0942 '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'
Ag Ag -0.8971 1.1015 '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                   10.5380(5)
_cell_length_b                   10.8294(6)
_cell_length_c                   11.2159(6)
_cell_angle_alpha                78.167(5)
_cell_angle_beta                 84.072(4)
_cell_angle_gamma                77.604(5)
_cell_volume                     1221.20(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3117
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      28.95

_exptl_crystal_description       triclinic
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9805
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         28.95
_reflns_number_total             6511
_reflns_number_gt                4196
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0628P)²+1.2252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6511
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00

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
Ag1 Ag 0.96383(3) 0.46570(3) 0.14686(3) 0.05706(13) Uani 1 1 d . . .
P1 P 0.78113(9) 0.48283(9) 0.29732(8) 0.0404(2) Uani 1 1 d . . .
S1 S 1.04970(9) 0.66842(10) 0.03715(10) 0.0518(2) Uani 1 1 d . . .
S2 S 1.14535(11) 0.26190(11) 0.15173(10) 0.0595(3) Uani 1 1 d . . .
C20 C 0.7860(4) 0.3396(3) 0.4171(3) 0.0423(8) Uani 1 1 d . . .
C8 C 0.6256(4) 0.5064(4) 0.2315(3) 0.0439(8) Uani 1 1 d . . .
C14 C 0.7558(4) 0.6114(3) 0.3852(3) 0.0425(8) Uani 1 1 d . . .
C25 C 0.8343(4) 0.2204(4) 0.3851(4) 0.0547(10) Uani 1 1 d . . .
H25 H 0.8600 0.2152 0.3041 0.066 Uiso 1 1 calc R . .
C15 C 0.6346(4) 0.6817(4) 0.4125(4) 0.0522(9) Uani 1 1 d . . .
H15 H 0.5614 0.6676 0.3818 0.063 Uiso 1 1 calc R . .
N1 N 0.8597(5) 0.8754(5) 0.0167(4) 0.0843(15) Uani 1 1 d . . .
C21 C 0.7503(5) 0.3444(4) 0.5382(4) 0.0665(12) Uani 1 1 d . . .
H21 H 0.7186 0.4236 0.5613 0.080 Uiso 1 1 calc R . .
C9 C 0.6057(5) 0.5975(4) 0.1245(4) 0.0632(11) Uani 1 1 d . . .
H9 H 0.6720 0.6397 0.0880 0.076 Uiso 1 1 calc R . .
C13 C 0.5282(4) 0.4423(5) 0.2825(4) 0.0611(11) Uani 1 1 d . . .
H13 H 0.5414 0.3802 0.3533 0.073 Uiso 1 1 calc R . .
C1 C 0.9136(4) 0.7705(4) -0.0279(3) 0.0502(9) Uani 1 1 d . . .
C18 C 0.8487(6) 0.7272(5) 0.5051(5) 0.0796(16) Uani 1 1 d . . .
H18 H 0.9208 0.7418 0.5373 0.096 Uiso 1 1 calc R . .
C17 C 0.7281(7) 0.7935(5) 0.5313(5) 0.0806(17) Uani 1 1 d . . .
H17 H 0.7182 0.8538 0.5816 0.097 Uiso 1 1 calc R . .
C23 C 0.8077(6) 0.1158(5) 0.5924(4) 0.0761(15) Uani 1 1 d . . .
H23 H 0.8146 0.0407 0.6510 0.091 Uiso 1 1 calc R . .
C19 C 0.8641(5) 0.6369(4) 0.4297(4) 0.0620(11) Uani 1 1 d . . .
H19 H 0.9470 0.5935 0.4090 0.074 Uiso 1 1 calc R . .
C16 C 0.6212(5) 0.7736(4) 0.4858(4) 0.0684(13) Uani 1 1 d . . .
H16 H 0.5394 0.8213 0.5034 0.082 Uiso 1 1 calc R . .
C24 C 0.8443(5) 0.1097(4) 0.4730(4) 0.0701(13) Uani 1 1 d . . .
H24 H 0.8763 0.0301 0.4507 0.084 Uiso 1 1 calc R . .
C11 C 0.3898(6) 0.5615(7) 0.1260(6) 0.095(2) Uani 1 1 d . . .
H11 H 0.3096 0.5814 0.0915 0.114 Uiso 1 1 calc R . .
C10 C 0.4872(7) 0.6248(6) 0.0729(5) 0.0862(18) Uani 1 1 d . . .
H10 H 0.4731 0.6864 0.0019 0.103 Uiso 1 1 calc R . .
C4 C 0.6894(7) 1.0573(6) 0.1440(6) 0.100(2) Uani 1 1 d . . .
H4 H 0.7181 1.1399 0.1248 0.120 Uiso 1 1 calc R . .
C12 C 0.4102(5) 0.4698(7) 0.2287(6) 0.0862(18) Uani 1 1 d . . .
H12 H 0.3448 0.4255 0.2629 0.103 Uiso 1 1 calc R . .
C3 C 0.6625(7) 1.0242(7) 0.0255(7) 0.133(3) Uani 1 1 d . . .
H3A H 0.6025 0.9654 0.0454 0.159 Uiso 1 1 calc R . .
H3B H 0.6168 1.1026 -0.0233 0.159 Uiso 1 1 calc R . .
C22 C 0.7609(7) 0.2332(5) 0.6253(4) 0.0865(17) Uani 1 1 d . . .
H22 H 0.7362 0.2377 0.7066 0.104 Uiso 1 1 calc R . .
C7 C 0.8978(7) 0.9075(8) 0.1286(6) 0.129(3) Uani 1 1 d . . .
H7A H 0.9480 0.8302 0.1751 0.155 Uiso 1 1 calc R . .
H7B H 0.9543 0.9694 0.1046 0.155 Uiso 1 1 calc R . .
C6 C 0.8014(8) 0.9544(8) 0.1994(6) 0.132(3) Uani 1 1 d . . .
H6A H 0.8377 0.9896 0.2579 0.158 Uiso 1 1 calc R . .
H6B H 0.7644 0.8828 0.2451 0.158 Uiso 1 1 calc R . .
C2 C 0.7557(8) 0.9751(8) -0.0422(6) 0.159(4) Uani 1 1 d . . .
H2A H 0.7952 1.0443 -0.0894 0.191 Uiso 1 1 calc R . .
H2B H 0.7190 0.9385 -0.0995 0.191 Uiso 1 1 calc R . .
C5 C 0.5731(9) 1.0701(8) 0.2316(8) 0.135(3) Uani 1 1 d . . .
H5A H 0.5956 1.0929 0.3039 0.203 Uiso 1 1 calc R . .
H5B H 0.5442 0.9897 0.2528 0.203 Uiso 1 1 calc R . .
H5C H 0.5046 1.1360 0.1946 0.203 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
Ag1 P1 2.4275(9) . ?
Ag1 S1 2.5821(11) . ?
Ag1 S2 2.5870(12) . ?
Ag1 S1 2.7872(12) 2_765 ?
Ag1 Ag1 3.2720(6) 2_765 ?
P1 C8 1.814(4) . ?
P1 C14 1.825(4) . ?
P1 C20 1.827(4) . ?
S1 C1 1.736(4) . ?
S1 Ag1 2.7872(12) 2_765 ?
S2 C1 1.706(4) 2_765 ?
C20 C21 1.379(5) . ?
C20 C25 1.388(5) . ?
C8 C13 1.373(6) . ?
C8 C9 1.391(6) . ?
C14 C15 1.378(6) . ?
C14 C19 1.392(6) . ?
C25 C24 1.379(6) . ?
C15 C16 1.392(6) . ?
N1 C1 1.327(6) . ?
N1 C2 1.467(7) . ?
N1 C7 1.482(7) . ?
C21 C22 1.378(6) . ?
C9 C10 1.380(7) . ?
C13 C12 1.386(7) . ?
C1 S2 1.706(4) 2_765 ?
C18 C19 1.393(7) . ?
C18 C17 1.355(8) . ?
C17 C16 1.357(8) . ?
C23 C24 1.365(7) . ?
C23 C22 1.372(7) . ?
C11 C12 1.360(9) . ?
C11 C10 1.374(9) . ?
C4 C5 1.490(10) . ?
C4 C3 1.514(8) . ?
C4 C6 1.524(8) . ?
C3 C2 1.270(10) . ?
C7 C6 1.303(9) . ?

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
P1 Ag1 S1 120.35(3) . . ?
P1 Ag1 S2 123.33(4) . . ?
S1 Ag1 S2 110.74(4) . . ?
P1 Ag1 S1 117.07(3) . 2_765 ?
S1 Ag1 S1 105.02(3) . 2_765 ?
S2 Ag1 S1 67.14(3) . 2_765 ?
P1 Ag1 Ag1 141.85(3) . 2_765 ?
S1 Ag1 Ag1 55.36(3) . 2_765 ?
S2 Ag1 Ag1 87.05(3) . 2_765 ?
S1 Ag1 Ag1 49.66(2) 2_765 2_765 ?
C8 P1 C14 102.98(17) . . ?
C8 P1 C20 104.86(17) . . ?
C14 P1 C20 102.20(16) . . ?
C8 P1 Ag1 112.84(12) . . ?
C14 P1 Ag1 118.71(12) . . ?
C20 P1 Ag1 113.67(12) . . ?
C1 S1 Ag1 103.83(14) . . ?
C1 S1 Ag1 83.09(14) . 2_765 ?
Ag1 S1 Ag1 74.98(3) . 2_765 ?
C1 S2 Ag1 90.09(14) 2_765 . ?
C21 C20 C25 118.5(4) . . ?
C21 C20 P1 123.5(3) . . ?
C25 C20 P1 118.0(3) . . ?
C13 C8 C9 119.5(4) . . ?
C13 C8 P1 123.9(3) . . ?
C9 C8 P1 116.6(3) . . ?
C15 C14 C19 118.6(4) . . ?
C15 C14 P1 123.3(3) . . ?
C19 C14 P1 118.1(3) . . ?
C24 C25 C20 120.2(4) . . ?
C14 C15 C16 120.4(4) . . ?
C1 N1 C2 122.9(4) . . ?
C1 N1 C7 124.8(4) . . ?
C2 N1 C7 112.2(4) . . ?
C20 C21 C22 120.8(4) . . ?
C10 C9 C8 119.6(5) . . ?
C8 C13 C12 120.1(5) . . ?
N1 C1 S2 120.8(3) . 2_765 ?
N1 C1 S1 119.5(3) . . ?
S2 C1 S1 119.7(2) 2_765 . ?
C19 C18 C17 119.6(5) . . ?
C16 C17 C18 121.3(5) . . ?
C24 C23 C22 119.7(4) . . ?
C18 C19 C14 120.2(5) . . ?
C17 C16 C15 119.8(5) . . ?
C23 C24 C25 120.7(4) . . ?
C12 C11 C10 120.2(5) . . ?
C9 C10 C11 120.3(5) . . ?
C5 C4 C3 113.3(7) . . ?
C5 C4 C6 111.4(6) . . ?
C3 C4 C6 107.8(5) . . ?
C11 C12 C13 120.2(6) . . ?
C2 C3 C4 120.2(6) . . ?
C23 C22 C21 120.1(5) . . ?
C6 C7 N1 115.1(6) . . ?
C7 C6 C4 119.7(6) . . ?
C3 C2 N1 118.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.850
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1402772'
_audit_update_record             
;
2015-05-25 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H10 Ag0 N0 O2 S'
_chemical_formula_weight         206.25

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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.8763(15)
_cell_length_b                   10.0172(17)
_cell_length_c                   11.405(2)
_cell_angle_alpha                87.260(15)
_cell_angle_beta                 74.873(16)
_cell_angle_gamma                76.569(14)
_cell_volume                     952.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.307
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7172
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.422
_diffrn_reflns_theta_max         28.908
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4268
_reflns_number_gt                2469
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1997P)²+5.8843P] 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         4268
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0936
_refine_ls_wR_factor_ref         0.3757
_refine_ls_wR_factor_gt          0.3293
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_restrained_S_all      0.837
_refine_ls_shift/su_max          0.219
_refine_ls_shift/su_mean         0.045

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
S3 S 0.7425(2) 0.93397(19) 0.51450(17) 0.0631(6) Uani 1 1 d . . . . .
S1 S 0.9038(3) 0.7439(2) 0.2290(2) 0.0815(7) Uani 1 1 d . . . . .
S2 S 0.7267(3) 0.6410(2) 0.46536(19) 0.0736(6) Uani 1 1 d . . . . .
S4 S 0.5355(3) 0.8427(2) 0.7428(2) 0.0861(8) Uani 1 1 d . . . . .
N2 N 0.6960(8) 1.0383(6) 0.7311(5) 0.0632(15) Uani 1 1 d . . . . .
C9 C 0.6539(8) 0.9446(7) 0.6747(6) 0.0554(15) Uani 1 1 d . . . . .
N1 N 0.9633(8) 0.4865(7) 0.3048(6) 0.0718(17) Uani 1 1 d . . . . .
C7 C 0.8768(9) 0.6160(7) 0.3247(7) 0.0602(17) Uani 1 1 d . . . . .
C2 C 0.9798(10) 0.2316(8) 0.1885(8) 0.071(2) Uani 1 1 d . . . . .
H009 H 1.0771 0.1723 0.2040 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5160(11) 1.2036(8) 0.8851(7) 0.073(2) Uani 1 1 d . . . . .
H01A H 0.4766 1.2216 0.9719 0.087 Uiso 1 1 calc R U . . .
H01B H 0.4252 1.2018 0.8533 0.087 Uiso 1 1 calc R U . . .
C4 C 1.0850(10) 0.4435(10) 0.1906(9) 0.085(3) Uani 1 1 d . . . . .
H01C H 1.1837 0.3918 0.2075 0.103 Uiso 1 1 calc R U . . .
H01D H 1.1073 0.5235 0.1440 0.103 Uiso 1 1 calc R U . . .
C3 C 1.0230(10) 0.3556(9) 0.1190(8) 0.075(2) Uani 1 1 d . . . . .
H01E H 0.9289 0.4105 0.0975 0.090 Uiso 1 1 calc R U . . .
H01F H 1.1041 0.3250 0.0443 0.090 Uiso 1 1 calc R U . . .
C10 C 0.6337(12) 1.0658(8) 0.8623(7) 0.079(2) Uani 1 1 d . . . . .
H01G H 0.5809 0.9942 0.9001 0.095 Uiso 1 1 calc R U . . .
H01H H 0.7217 1.0655 0.8980 0.095 Uiso 1 1 calc R U . . .
C12 C 0.7841(11) 1.1401(10) 0.6735(8) 0.080(2) Uani 1 1 d . . . . .
H01I H 0.8258 1.1196 0.5873 0.096 Uiso 1 1 calc R U . . .
H01J H 0.8741 1.1359 0.7079 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5944(10) 1.3177(8) 0.8249(7) 0.070(2) Uani 1 1 d . . . . .
H015 H 0.6765 1.3248 0.8660 0.084 Uiso 1 1 calc R U . . .
C13 C 0.6786(12) 1.2812(9) 0.6916(8) 0.082(2) Uani 1 1 d . . . . .
H01K H 0.5983 1.2887 0.6465 0.098 Uiso 1 1 calc R U . . .
H01L H 0.7428 1.3471 0.6587 0.098 Uiso 1 1 calc R U . . .
C1 C 0.9080(16) 0.1499(11) 0.1163(11) 0.119(4) Uani 1 1 d . . . . .
H01A H 0.8817 0.0720 0.1623 0.178 Uiso 1 1 calc R U . . .
H01B H 0.8127 0.2073 0.1005 0.178 Uiso 1 1 calc R U . . .
H01C H 0.9845 0.1192 0.0407 0.178 Uiso 1 1 calc R U . . .
C15 C 0.4723(14) 1.4554(9) 0.8413(12) 0.108(4) Uani 1 1 d . . . . .
H01D H 0.4230 1.4734 0.9263 0.163 Uiso 1 1 calc R U . . .
H01E H 0.5256 1.5270 0.8079 0.163 Uiso 1 1 calc R U . . .
H01F H 0.3917 1.4522 0.8001 0.163 Uiso 1 1 calc R U . . .
C8 C 0.6405(10) 0.8214(8) 0.4643(8) 0.075(2) Uani 1 1 d . . . . .
H0A H 0.6344 0.8462 0.3821 0.090 Uiso 1 1 calc R U . . .
H0B H 0.5315 0.8383 0.5152 0.090 Uiso 1 1 calc R U . . .
C6 C 0.9268(14) 0.3694(8) 0.3793(8) 0.093(3) Uani 1 1 d . . . . .
H02A H 0.8495 0.4018 0.4553 0.111 Uiso 1 1 calc R U . . .
H02B H 1.0236 0.3156 0.3977 0.111 Uiso 1 1 calc R U . . .
C5 C 0.8593(11) 0.2805(8) 0.3116(8) 0.078(2) Uani 1 1 d . . . . .
H02C H 0.7590 0.3327 0.2978 0.093 Uiso 1 1 calc R U . . .
H02D H 0.8381 0.2016 0.3603 0.093 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
S3 C8 1.796(8) . ?
S3 C9 1.789(7) . ?
S1 C7 1.662(8) . ?
S2 C7 1.783(8) . ?
S2 C8 1.793(8) . ?
S4 C9 1.657(7) . ?
N2 C9 1.334(9) . ?
N2 C12 1.456(10) . ?
N2 C10 1.469(9) . ?
N1 C7 1.341(9) . ?
N1 C4 1.468(11) . ?
N1 C6 1.463(11) . ?
C2 C3 1.512(11) . ?
C2 C1 1.528(13) . ?
C2 C5 1.547(11) . ?
C11 C10 1.513(11) . ?
C11 C14 1.518(11) . ?
C4 C3 1.508(12) . ?
C12 C13 1.493(13) . ?
C14 C13 1.529(12) . ?
C14 C15 1.528(12) . ?
C6 C5 1.517(13) . ?

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
C8 S3 C9 102.3(4) . . ?
C7 S2 C8 102.1(4) . . ?
C9 N2 C12 126.5(6) . . ?
C9 N2 C10 122.2(7) . . ?
C12 N2 C10 110.5(6) . . ?
N2 C9 S4 125.0(6) . . ?
N2 C9 S3 113.4(5) . . ?
S4 C9 S3 121.6(4) . . ?
C7 N1 C4 121.9(8) . . ?
C7 N1 C6 124.8(7) . . ?
C4 N1 C6 112.1(7) . . ?
N1 C7 S1 124.2(6) . . ?
N1 C7 S2 113.8(6) . . ?
S1 C7 S2 121.9(4) . . ?
C3 C2 C1 111.1(8) . . ?
C3 C2 C5 108.8(6) . . ?
C1 C2 C5 110.4(8) . . ?
C10 C11 C14 110.9(7) . . ?
N1 C4 C3 108.7(7) . . ?
C2 C3 C4 112.6(8) . . ?
C11 C10 N2 110.0(6) . . ?
N2 C12 C13 111.0(7) . . ?
C13 C14 C15 112.8(8) . . ?
C13 C14 C11 110.3(6) . . ?
C15 C14 C11 110.7(8) . . ?
C12 C13 C14 113.2(7) . . ?
S3 C8 S2 116.7(4) . . ?
N1 C6 C5 109.8(7) . . ?
C6 C5 C2 110.1(8) . . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.086

_shelxl_version_number           2014-3

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

data_mks65m
_database_code_depnum_ccdc_archive 'CCDC 1407803'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H17 Hg N S2'
_chemical_formula_weight         451.99

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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   8.799(5)
_cell_length_b                   15.123(9)
_cell_length_c                   11.633(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.238(9)
_cell_angle_gamma                90.00
_cell_volume                     1470.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1423
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.32

_exptl_crystal_description       monoclinic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856.0
_exptl_absorpt_coefficient_mu    10.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_T_max  0.105
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13948
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         28.32
_reflns_number_total             3666
_reflns_number_gt                2245
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0529P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3666
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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
Hg01 Hg 0.71210(3) 0.04489(2) 0.94201(2) 0.05210(14) Uani 1 1 d . . .
S1 S 0.81939(19) -0.08260(14) 1.06188(15) 0.0508(4) Uani 1 1 d . . .
S2 S 0.49031(18) -0.09864(11) 0.88677(13) 0.0436(4) Uani 1 1 d . . .
C8 C 0.5131(7) -0.2902(5) 0.9733(7) 0.0534(18) Uani 1 1 d . . .
H3A H 0.4284 -0.2583 0.9141 0.064 Uiso 1 1 calc R . .
H3B H 0.4727 -0.3092 1.0379 0.064 Uiso 1 1 calc R . .
C4 C 0.6480(7) 0.1545(5) 0.8325(5) 0.0426(15) Uani 1 1 d . . .
C12 C 0.7864(8) -0.2767(5) 1.1102(6) 0.0475(16) Uani 1 1 d . . .
H00A H 0.7551 -0.2956 1.1793 0.057 Uiso 1 1 calc R . .
H00B H 0.8758 -0.2363 1.1389 0.057 Uiso 1 1 calc R . .
N1 N 0.6518(5) -0.2314(4) 1.0227(5) 0.0413(12) Uani 1 1 d . . .
C6 C 0.4480(9) 0.2349(7) 0.6786(7) 0.077(3) Uani 1 1 d . . .
H010 H 0.3443 0.2386 0.6253 0.092 Uiso 1 1 calc R . .
C5 C 0.4946(8) 0.1592(6) 0.7518(6) 0.062(2) Uani 1 1 d . . .
H011 H 0.4231 0.1129 0.7460 0.074 Uiso 1 1 calc R . .
C3 C 0.7529(8) 0.2235(5) 0.8359(6) 0.0476(16) Uani 1 1 d . . .
H012 H 0.8568 0.2210 0.8891 0.057 Uiso 1 1 calc R . .
C7 C 0.6514(6) -0.1476(5) 0.9914(5) 0.0385(14) Uani 1 1 d . . .
C13 C 0.7447(11) -0.5000(7) 0.9409(8) 0.080(3) Uani 1 1 d . . .
H01A H 0.8315 -0.5300 0.9990 0.119 Uiso 1 1 calc R . .
H01B H 0.7778 -0.4818 0.8733 0.119 Uiso 1 1 calc R . .
H01C H 0.6549 -0.5394 0.9134 0.119 Uiso 1 1 calc R . .
C2 C 0.7042(10) 0.2961(5) 0.7607(7) 0.061(2) Uani 1 1 d . . .
H2 H 0.7770 0.3410 0.7623 0.073 Uiso 1 1 calc R . .
C1 C 0.5516(10) 0.3028(7) 0.6843(6) 0.066(2) Uani 1 1 d . . .
H1 H 0.5187 0.3530 0.6368 0.079 Uiso 1 1 calc R . .
C11 C 0.8364(8) -0.3557(5) 1.0524(6) 0.0502(17) Uani 1 1 d . . .
H5A H 0.9217 -0.3867 1.1124 0.060 Uiso 1 1 calc R . .
H5B H 0.8776 -0.3360 0.9885 0.060 Uiso 1 1 calc R . .
C10 C 0.6969(8) -0.4190(5) 0.9997(6) 0.0494(16) Uani 1 1 d . . .
H10 H 0.6612 -0.4399 1.0668 0.059 Uiso 1 1 calc R . .
C9 C 0.5607(8) -0.3699(5) 0.9143(6) 0.0520(17) Uani 1 1 d . . .
H4A H 0.4696 -0.4093 0.8856 0.062 Uiso 1 1 calc R . .
H4B H 0.5910 -0.3509 0.8448 0.062 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
Hg01 C4 2.059(7) . ?
Hg01 S1 2.393(2) . ?
Hg01 S2 2.854(2) . ?
S1 C7 1.751(6) . ?
S2 C7 1.720(6) . ?
C8 N1 1.474(8) . ?
C8 C9 1.511(10) . ?
C4 C5 1.384(9) . ?
C4 C3 1.385(9) . ?
C12 N1 1.468(7) . ?
C12 C11 1.503(10) . ?
N1 C7 1.318(8) . ?
C6 C1 1.360(12) . ?
C6 C5 1.410(12) . ?
C3 C2 1.386(10) . ?
C13 C10 1.525(13) . ?
C2 C1 1.363(10) . ?
C11 C10 1.526(10) . ?
C10 C9 1.492(10) . ?

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
C4 Hg01 S1 172.18(16) . . ?
C4 Hg01 S2 115.94(17) . . ?
S1 Hg01 S2 68.64(6) . . ?
C7 S1 Hg01 93.4(2) . . ?
C7 S2 Hg01 79.3(2) . . ?
N1 C8 C9 110.2(5) . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 Hg01 118.7(5) . . ?
C3 C4 Hg01 122.5(5) . . ?
N1 C12 C11 110.3(5) . . ?
C7 N1 C12 124.9(5) . . ?
C7 N1 C8 122.8(5) . . ?
C12 N1 C8 112.3(5) . . ?
C1 C6 C5 121.3(7) . . ?
C4 C5 C6 119.3(7) . . ?
C2 C3 C4 120.5(7) . . ?
N1 C7 S2 122.7(5) . . ?
N1 C7 S1 118.8(4) . . ?
S2 C7 S1 118.5(4) . . ?
C1 C2 C3 121.2(7) . . ?
C6 C1 C2 119.0(8) . . ?
C12 C11 C10 111.5(6) . . ?
C9 C10 C13 112.2(6) . . ?
C9 C10 C11 109.5(6) . . ?
C13 C10 C11 112.6(6) . . ?
C10 C9 C8 112.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.906
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.480
_refine_diff_density_min         -3.331
_refine_diff_density_rms         0.219
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1412089'
_audit_update_record             
;
2015-07-10 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H36 Co N3 S6, C H Cl3'
_chemical_formula_sum            'C22 H37 Cl3 Co N3 S6'
_chemical_formula_weight         701.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.2666(2)
_cell_length_b                   12.0914(4)
_cell_length_c                   14.7203(5)
_cell_angle_alpha                113.488(3)
_cell_angle_beta                 94.486(2)
_cell_angle_gamma                105.773(2)
_cell_volume                     1576.39(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9530
_cell_measurement_theta_min      3.3940
_cell_measurement_theta_max      76.6670

_exptl_crystal_description       
;
prism
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    10.462
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.17718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_reflns_number            13886
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.349
_diffrn_reflns_theta_max         76.633
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6532
_reflns_number_gt                6186
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0976P)²+0.4829P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6532
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_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
Co Co 0.73075(4) 0.41464(3) 0.22765(3) 0.01050(13) Uani 1 1 d . . . . .
S1A S 0.74629(6) 0.49521(5) 0.39734(4) 0.01355(15) Uani 1 1 d . . . . .
S2A S 0.96117(6) 0.52127(5) 0.29219(4) 0.01448(15) Uani 1 1 d . . . . .
N1A N 1.0062(2) 0.6518(2) 0.49618(16) 0.0169(4) Uani 1 1 d . . . . .
C1A C 0.9195(3) 0.5693(2) 0.40930(18) 0.0127(4) Uani 1 1 d . . . . .
C2A C 1.1494(3) 0.7237(2) 0.5022(2) 0.0189(5) Uani 1 1 d . . . . .
H2AA H 1.1745 0.6878 0.4354 0.023 Uiso 1 1 calc R U . . .
H2AB H 1.2133 0.7172 0.5523 0.023 Uiso 1 1 calc R U . . .
C3A C 1.1628(3) 0.8630(2) 0.5335(2) 0.0198(5) Uani 1 1 d . . . . .
H3AA H 1.1063 0.8695 0.4794 0.024 Uiso 1 1 calc R U . . .
H3AB H 1.2606 0.9128 0.5417 0.024 Uiso 1 1 calc R U . . .
C4A C 1.1154(3) 0.9203(3) 0.6329(2) 0.0216(5) Uani 1 1 d . . . . .
H4AA H 1.1794 0.9205 0.6878 0.026 Uiso 1 1 calc R U . . .
C5A C 0.9695(3) 0.8366(3) 0.6251(2) 0.0238(6) Uani 1 1 d . . . . .
H5AA H 0.9436 0.8695 0.6918 0.029 Uiso 1 1 calc R U . . .
H5AB H 0.9030 0.8418 0.5757 0.029 Uiso 1 1 calc R U . . .
C6A C 0.9595(3) 0.6975(3) 0.59185(19) 0.0207(5) Uani 1 1 d . . . . .
H6AA H 1.0180 0.6902 0.6445 0.025 Uiso 1 1 calc R U . . .
H6AB H 0.8625 0.6449 0.5827 0.025 Uiso 1 1 calc R U . . .
C7A C 1.1238(4) 1.0584(3) 0.6608(3) 0.0372(8) Uani 1 1 d . . . . .
H7AA H 1.0898 1.0919 0.7232 0.056 Uiso 1 1 calc R U . . .
H7AB H 1.0668 1.0614 0.6058 0.056 Uiso 1 1 calc R U . . .
H7AC H 1.2202 1.1106 0.6713 0.056 Uiso 1 1 calc R U . . .
S1B S 0.68884(6) 0.58390(5) 0.21447(4) 0.01425(15) Uani 1 1 d . . . . .
S2B S 0.74433(6) 0.37844(5) 0.06662(4) 0.01430(15) Uani 1 1 d . . . . .
N1B N 0.6864(2) 0.5585(2) 0.02291(16) 0.0171(4) Uani 1 1 d . . . . .
C1B C 0.7042(2) 0.5148(2) 0.09092(18) 0.0137(5) Uani 1 1 d . . . . .
C2B C 0.7049(3) 0.4950(3) -0.08082(18) 0.0195(5) Uani 1 1 d . . . . .
H2BA H 0.6244 0.4830 -0.1296 0.023 Uiso 1 1 calc R U . . .
H2BB H 0.7109 0.4098 -0.0941 0.023 Uiso 1 1 calc R U . . .
C3B C 0.8364(3) 0.5758(3) -0.0946(2) 0.0209(5) Uani 1 1 d . . . . .
H3BA H 0.8463 0.5346 -0.1656 0.025 Uiso 1 1 calc R U . . .
H3BB H 0.9173 0.5808 -0.0501 0.025 Uiso 1 1 calc R U . . .
C4B C 0.8345(3) 0.7107(3) -0.0694(2) 0.0197(5) Uani 1 1 d . . . . .
H4BA H 0.7564 0.7036 -0.1188 0.024 Uiso 1 1 calc R U . . .
C5B C 0.8060(3) 0.7706(3) 0.0370(2) 0.0210(5) Uani 1 1 d . . . . .
H5BA H 0.8863 0.7858 0.0876 0.025 Uiso 1 1 calc R U . . .
H5BB H 0.7956 0.8544 0.0501 0.025 Uiso 1 1 calc R U . . .
C6B C 0.6758(3) 0.6860(3) 0.0500(2) 0.0186(5) Uani 1 1 d . . . . .
H6BA H 0.6655 0.7241 0.1212 0.022 Uiso 1 1 calc R U . . .
H6BB H 0.5933 0.6792 0.0059 0.022 Uiso 1 1 calc R U . . .
C7B C 0.9680(3) 0.7926(4) -0.0808(3) 0.0352(7) Uani 1 1 d . . . . .
H7BA H 0.9798 0.7532 -0.1507 0.053 Uiso 1 1 calc R U . . .
H7BB H 1.0467 0.7992 -0.0344 0.053 Uiso 1 1 calc R U . . .
H7BC H 0.9635 0.8781 -0.0647 0.053 Uiso 1 1 calc R U . . .
S1C S 0.50342(6) 0.29838(5) 0.18787(4) 0.01399(15) Uani 1 1 d . . . . .
S2C S 0.73085(6) 0.21485(5) 0.20045(4) 0.01327(15) Uani 1 1 d . . . . .
N1C N 0.4681(2) 0.0510(2) 0.14055(18) 0.0196(5) Uani 1 1 d . . . . .
C1C C 0.5536(3) 0.1689(2) 0.17188(17) 0.0130(4) Uani 1 1 d . . . . .
C2C C 0.3170(3) 0.0182(3) 0.1160(2) 0.0232(6) Uani 1 1 d . . . . .
H2CA H 0.2790 -0.0526 0.0470 0.028 Uiso 1 1 calc R U . . .
H2CB H 0.2937 0.0930 0.1173 0.028 Uiso 1 1 calc R U . . .
C3C C 0.2526(3) -0.0219(3) 0.1929(2) 0.0238(6) Uani 1 1 d . . . . .
H3CA H 0.1505 -0.0490 0.1734 0.029 Uiso 1 1 calc R U . . .
H3CB H 0.2831 0.0522 0.2605 0.029 Uiso 1 1 calc R U . . .
C4C C 0.2943(3) -0.1318(3) 0.1984(2) 0.0228(6) Uani 1 1 d . . . . .
H4CA H 0.2553 -0.2078 0.1311 0.027 Uiso 1 1 calc R U . . .
C5C C 0.4525(3) -0.0956(3) 0.2181(2) 0.0236(6) Uani 1 1 d . . . . .
H5CA H 0.4928 -0.0253 0.2870 0.028 Uiso 1 1 calc R U . . .
H5CB H 0.4782 -0.1700 0.2150 0.028 Uiso 1 1 calc R U . . .
C6C C 0.5132(3) -0.0536(2) 0.1407(2) 0.0193(5) Uani 1 1 d . . . . .
H6CA H 0.6156 -0.0251 0.1584 0.023 Uiso 1 1 calc R U . . .
H6CB H 0.4815 -0.1264 0.0723 0.023 Uiso 1 1 calc R U . . .
C7C C 0.2347(4) -0.1684(4) 0.2785(3) 0.0409(8) Uani 1 1 d . . . . .
H7CA H 0.1335 -0.1943 0.2620 0.061 Uiso 1 1 calc R U . . .
H7CB H 0.2704 -0.0949 0.3452 0.061 Uiso 1 1 calc R U . . .
H7CC H 0.2620 -0.2396 0.2795 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.38944(8) 0.56795(8) 0.36326(5) 0.03259(19) Uani 1 1 d . . . . .
Cl2 Cl 0.54633(8) 0.69903(8) 0.57074(5) 0.03240(19) Uani 1 1 d . . . . .
Cl3 Cl 0.53795(13) 0.84014(9) 0.45330(9) 0.0543(3) Uani 1 1 d . . . . .
C1S C 0.5380(3) 0.6920(3) 0.4488(2) 0.0262(6) Uani 1 1 d . . . . .
H1SA H 0.6219 0.6746 0.4244 0.031 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
Co S2B 2.2555(6) . ?
Co S1C 2.2611(7) . ?
Co S1A 2.2644(6) . ?
Co S2A 2.2748(7) . ?
Co S1B 2.2789(7) . ?
Co S2C 2.2862(7) . ?
S1A C1A 1.719(3) . ?
S2A C1A 1.716(2) . ?
N1A C1A 1.321(3) . ?
N1A C6A 1.466(3) . ?
N1A C2A 1.467(3) . ?
C2A C3A 1.521(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.531(4) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C7A 1.527(4) . ?
C4A C5A 1.529(4) . ?
C4A H4AA 1.0000 . ?
C5A C6A 1.524(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
S1B C1B 1.714(2) . ?
S2B C1B 1.714(3) . ?
N1B C1B 1.326(3) . ?
N1B C2B 1.465(3) . ?
N1B C6B 1.469(3) . ?
C2B C3B 1.517(4) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.528(4) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C7B 1.523(4) . ?
C4B C5B 1.532(4) . ?
C4B H4BA 1.0000 . ?
C5B C6B 1.524(4) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
S1C C1C 1.713(3) . ?
S2C C1C 1.715(2) . ?
N1C C1C 1.323(3) . ?
N1C C6C 1.461(3) . ?
N1C C2C 1.469(3) . ?
C2C C3C 1.528(4) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.531(4) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C C7C 1.530(4) . ?
C4C C5C 1.534(4) . ?
C4C H4CA 1.0000 . ?
C5C C6C 1.531(4) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
Cl1 C1S 1.764(3) . ?
Cl2 C1S 1.757(3) . ?
Cl3 C1S 1.766(3) . ?
C1S H1SA 1.0000 . ?

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
S2B Co S1C 94.53(3) . . ?
S2B Co S1A 167.41(3) . . ?
S1C Co S1A 94.87(3) . . ?
S2B Co S2A 94.94(3) . . ?
S1C Co S2A 169.22(3) . . ?
S1A Co S2A 76.56(2) . . ?
S2B Co S1B 76.53(2) . . ?
S1C Co S1B 93.46(3) . . ?
S1A Co S1B 94.56(2) . . ?
S2A Co S1B 93.72(3) . . ?
S2B Co S2C 92.77(2) . . ?
S1C Co S2C 76.18(2) . . ?
S1A Co S2C 97.59(3) . . ?
S2A Co S2C 98.24(3) . . ?
S1B Co S2C 164.63(3) . . ?
C1A S1A Co 86.71(8) . . ?
C1A S2A Co 86.44(9) . . ?
C1A N1A C6A 122.1(2) . . ?
C1A N1A C2A 122.8(2) . . ?
C6A N1A C2A 114.0(2) . . ?
N1A C1A S2A 125.6(2) . . ?
N1A C1A S1A 124.5(2) . . ?
S2A C1A S1A 109.90(13) . . ?
N1A C2A C3A 109.1(2) . . ?
N1A C2A H2AA 109.9 . . ?
C3A C2A H2AA 109.9 . . ?
N1A C2A H2AB 109.9 . . ?
C3A C2A H2AB 109.9 . . ?
H2AA C2A H2AB 108.3 . . ?
C2A C3A C4A 111.8(2) . . ?
C2A C3A H3AA 109.3 . . ?
C4A C3A H3AA 109.3 . . ?
C2A C3A H3AB 109.3 . . ?
C4A C3A H3AB 109.3 . . ?
H3AA C3A H3AB 107.9 . . ?
C7A C4A C5A 111.9(3) . . ?
C7A C4A C3A 111.0(2) . . ?
C5A C4A C3A 109.9(2) . . ?
C7A C4A H4AA 108.0 . . ?
C5A C4A H4AA 108.0 . . ?
C3A C4A H4AA 108.0 . . ?
C6A C5A C4A 111.8(2) . . ?
C6A C5A H5AA 109.2 . . ?
C4A C5A H5AA 109.2 . . ?
C6A C5A H5AB 109.2 . . ?
C4A C5A H5AB 109.2 . . ?
H5AA C5A H5AB 107.9 . . ?
N1A C6A C5A 109.1(2) . . ?
N1A C6A H6AA 109.9 . . ?
C5A C6A H6AA 109.9 . . ?
N1A C6A H6AB 109.9 . . ?
C5A C6A H6AB 109.9 . . ?
H6AA C6A H6AB 108.3 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C1B S1B Co 86.33(9) . . ?
C1B S2B Co 87.06(8) . . ?
C1B N1B C2B 122.1(2) . . ?
C1B N1B C6B 122.8(2) . . ?
C2B N1B C6B 114.0(2) . . ?
N1B C1B S1B 125.6(2) . . ?
N1B C1B S2B 124.37(19) . . ?
S1B C1B S2B 110.01(14) . . ?
N1B C2B C3B 109.6(2) . . ?
N1B C2B H2BA 109.8 . . ?
C3B C2B H2BA 109.8 . . ?
N1B C2B H2BB 109.8 . . ?
C3B C2B H2BB 109.8 . . ?
H2BA C2B H2BB 108.2 . . ?
C2B C3B C4B 111.4(2) . . ?
C2B C3B H3BA 109.3 . . ?
C4B C3B H3BA 109.3 . . ?
C2B C3B H3BB 109.3 . . ?
C4B C3B H3BB 109.3 . . ?
H3BA C3B H3BB 108.0 . . ?
C7B C4B C3B 111.3(2) . . ?
C7B C4B C5B 112.1(2) . . ?
C3B C4B C5B 109.7(2) . . ?
C7B C4B H4BA 107.8 . . ?
C3B C4B H4BA 107.8 . . ?
C5B C4B H4BA 107.8 . . ?
C6B C5B C4B 112.2(2) . . ?
C6B C5B H5BA 109.2 . . ?
C4B C5B H5BA 109.2 . . ?
C6B C5B H5BB 109.2 . . ?
C4B C5B H5BB 109.2 . . ?
H5BA C5B H5BB 107.9 . . ?
N1B C6B C5B 109.3(2) . . ?
N1B C6B H6BA 109.8 . . ?
C5B C6B H6BA 109.8 . . ?
N1B C6B H6BB 109.8 . . ?
C5B C6B H6BB 109.8 . . ?
H6BA C6B H6BB 108.3 . . ?
C4B C7B H7BA 109.5 . . ?
C4B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C4B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C1C S1C Co 87.39(9) . . ?
C1C S2C Co 86.52(9) . . ?
C1C N1C C6C 123.3(2) . . ?
C1C N1C C2C 122.3(2) . . ?
C6C N1C C2C 113.9(2) . . ?
N1C C1C S1C 124.9(2) . . ?
N1C C1C S2C 125.2(2) . . ?
S1C C1C S2C 109.84(14) . . ?
N1C C2C C3C 109.8(2) . . ?
N1C C2C H2CA 109.7 . . ?
C3C C2C H2CA 109.7 . . ?
N1C C2C H2CB 109.7 . . ?
C3C C2C H2CB 109.7 . . ?
H2CA C2C H2CB 108.2 . . ?
C2C C3C C4C 111.4(2) . . ?
C2C C3C H3CA 109.3 . . ?
C4C C3C H3CA 109.3 . . ?
C2C C3C H3CB 109.3 . . ?
C4C C3C H3CB 109.3 . . ?
H3CA C3C H3CB 108.0 . . ?
C7C C4C C3C 111.5(3) . . ?
C7C C4C C5C 111.7(3) . . ?
C3C C4C C5C 109.7(2) . . ?
C7C C4C H4CA 107.9 . . ?
C3C C4C H4CA 107.9 . . ?
C5C C4C H4CA 107.9 . . ?
C6C C5C C4C 111.9(2) . . ?
C6C C5C H5CA 109.2 . . ?
C4C C5C H5CA 109.2 . . ?
C6C C5C H5CB 109.2 . . ?
C4C C5C H5CB 109.2 . . ?
H5CA C5C H5CB 107.9 . . ?
N1C C6C C5C 109.3(2) . . ?
N1C C6C H6CA 109.8 . . ?
C5C C6C H6CA 109.8 . . ?
N1C C6C H6CB 109.8 . . ?
C5C C6C H6CB 109.8 . . ?
H6CA C6C H6CB 108.3 . . ?
C4C C7C H7CA 109.5 . . ?
C4C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C4C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
Cl2 C1S Cl1 110.97(17) . . ?
Cl2 C1S Cl3 109.83(17) . . ?
Cl1 C1S Cl3 110.28(17) . . ?
Cl2 C1S H1SA 108.6 . . ?
Cl1 C1S H1SA 108.6 . . ?
Cl3 C1S H1SA 108.6 . . ?

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
C6A N1A C1A S2A 173.70(19) . . . . ?
C2A N1A C1A S2A 6.4(4) . . . . ?
C6A N1A C1A S1A -5.6(4) . . . . ?
C2A N1A C1A S1A -172.92(18) . . . . ?
Co S2A C1A N1A -173.8(2) . . . . ?
Co S2A C1A S1A 5.56(11) . . . . ?
Co S1A C1A N1A 173.8(2) . . . . ?
Co S1A C1A S2A -5.59(11) . . . . ?
C1A N1A C2A C3A 108.4(3) . . . . ?
C6A N1A C2A C3A -59.8(3) . . . . ?
N1A C2A C3A C4A 55.5(3) . . . . ?
C2A C3A C4A C7A -177.6(3) . . . . ?
C2A C3A C4A C5A -53.3(3) . . . . ?
C7A C4A C5A C6A 177.0(2) . . . . ?
C3A C4A C5A C6A 53.2(3) . . . . ?
C1A N1A C6A C5A -108.6(3) . . . . ?
C2A N1A C6A C5A 59.7(3) . . . . ?
C4A C5A C6A N1A -55.4(3) . . . . ?
C2B N1B C1B S1B 178.5(2) . . . . ?
C6B N1B C1B S1B 11.6(4) . . . . ?
C2B N1B C1B S2B -2.4(4) . . . . ?
C6B N1B C1B S2B -169.2(2) . . . . ?
Co S1B C1B N1B 177.1(2) . . . . ?
Co S1B C1B S2B -2.13(11) . . . . ?
Co S2B C1B N1B -177.1(2) . . . . ?
Co S2B C1B S1B 2.15(11) . . . . ?
C1B N1B C2B C3B -108.3(3) . . . . ?
C6B N1B C2B C3B 59.6(3) . . . . ?
N1B C2B C3B C4B -56.4(3) . . . . ?
C2B C3B C4B C7B 178.6(2) . . . . ?
C2B C3B C4B C5B 53.9(3) . . . . ?
C7B C4B C5B C6B -177.4(2) . . . . ?
C3B C4B C5B C6B -53.2(3) . . . . ?
C1B N1B C6B C5B 109.5(3) . . . . ?
C2B N1B C6B C5B -58.3(3) . . . . ?
C4B C5B C6B N1B 54.5(3) . . . . ?
C6C N1C C1C S1C -171.5(2) . . . . ?
C2C N1C C1C S1C -0.3(4) . . . . ?
C6C N1C C1C S2C 9.6(4) . . . . ?
C2C N1C C1C S2C -179.1(2) . . . . ?
Co S1C C1C N1C -176.6(2) . . . . ?
Co S1C C1C S2C 2.40(11) . . . . ?
Co S2C C1C N1C 176.6(2) . . . . ?
Co S2C C1C S1C -2.37(11) . . . . ?
C1C N1C C2C C3C -112.7(3) . . . . ?
C6C N1C C2C C3C 59.3(3) . . . . ?
N1C C2C C3C C4C -55.5(3) . . . . ?
C2C C3C C4C C7C 177.7(3) . . . . ?
C2C C3C C4C C5C 53.4(3) . . . . ?
C7C C4C C5C C6C -177.7(2) . . . . ?
C3C C4C C5C C6C -53.5(3) . . . . ?
C1C N1C C6C C5C 113.1(3) . . . . ?
C2C N1C C6C C5C -58.9(3) . . . . ?
C4C C5C C6C N1C 55.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2A H2AA S2A 0.99 2.61 3.121(3) 112.5 .
C6A H6AA S2C 0.99 2.93 3.827(3) 151.8 2_766
C6A H6AB S1A 0.99 2.55 3.082(3) 113.2 .
C2B H2BB S2B 0.99 2.55 3.078(3) 113.0 .
C3B H3BA S2A 0.99 2.85 3.702(3) 144.4 2_765
C6B H6BA S1B 0.99 2.62 3.134(3) 112.7 .
C2C H2CB S1C 0.99 2.56 3.092(3) 113.4 .
C3C H3CB Cl2 0.99 2.96 3.909(3) 159.9 2_666
C6C H6CA S2C 0.99 2.61 3.127(3) 112.9 .
C1S H1SA S1A 1.00 2.72 3.519(3) 137.3 .

_refine_diff_density_max         1.348
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1412091'
_audit_update_record             
;
2015-07-10 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H24 N2 S4'
_chemical_formula_sum            'C14 H24 N2 S4'
_chemical_formula_weight         348.59

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'
S S 0.3331 0.5567 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7159(8)
_cell_length_b                   6.4218(4)
_cell_length_c                   22.3157(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.133(6)
_cell_angle_gamma                90
_cell_volume                     1767.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2568
_cell_measurement_theta_min      3.5750
_cell_measurement_theta_max      76.1100

_exptl_crystal_description       
;
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.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    4.867
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_reflns_number            7494
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.584
_diffrn_reflns_theta_max         76.953
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3616
_reflns_number_gt                2888
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.0771P)²+1.4855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3616
_refine_ls_number_parameters     215
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_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
S1A S 0.48762(6) 0.91424(11) 0.61091(3) 0.03260(19) Uani 1 1 d . . . . .
S2A S 0.53390(6) 0.45443(11) 0.63837(4) 0.0399(2) Uani 1 1 d . . . . .
C1A C 0.5485(2) 0.7002(4) 0.66154(14) 0.0316(6) Uani 1 1 d . . . . .
N1A N 0.60096(19) 0.7668(4) 0.71784(12) 0.0326(5) Uani 1 1 d . . . . .
C2A C 0.6627(2) 0.6228(5) 0.76460(15) 0.0367(7) Uani 1 1 d . . . . .
H2AA H 0.6411 0.4774 0.7529 0.044 Uiso 1 1 calc R U . . .
H2AB H 0.6474 0.6519 0.8052 0.044 Uiso 1 1 calc R U . . .
C3A C 0.7835(2) 0.6520(5) 0.76873(14) 0.0344(6) Uani 1 1 d . . . . .
H3AA H 0.7990 0.6137 0.7288 0.041 Uiso 1 1 calc R U . . .
H3AB H 0.8261 0.5585 0.8009 0.041 Uiso 1 1 calc R U . . .
C4A C 0.8180(3) 0.8778(5) 0.78445(16) 0.0371(7) Uani 1 1 d . . . . .
H4A H 0.803(3) 0.907(6) 0.8221(18) 0.037(9) Uiso 1 1 d . . . . .
C5A C 0.7449(2) 1.0271(5) 0.73905(15) 0.0346(6) Uani 1 1 d . . . . .
H5AA H 0.7628 1.1724 0.7525 0.042 Uiso 1 1 calc R U . . .
H5AB H 0.7587 1.0100 0.6975 0.042 Uiso 1 1 calc R U . . .
C6A C 0.6255(2) 0.9864(5) 0.73524(14) 0.0333(6) Uani 1 1 d . . . . .
H6AA H 0.6095 1.0151 0.7757 0.040 Uiso 1 1 calc R U . . .
H6AB H 0.5799 1.0793 0.7040 0.040 Uiso 1 1 calc R U . . .
C7A C 0.940(2) 0.926(4) 0.7941(11) 0.046(3) Uani 0.53(3) 1 d . . P A 1
H7AA H 0.9827 0.8271 0.8238 0.069 Uiso 0.53(3) 1 calc R U P A 1
H7AB H 0.9549 1.0680 0.8099 0.069 Uiso 0.53(3) 1 calc R U P A 1
H7AC H 0.9604 0.9129 0.7546 0.069 Uiso 0.53(3) 1 calc R U P A 1
C7C C 0.934(2) 0.899(4) 0.7761(11) 0.046(3) Uani 0.47(3) 1 d . . P A 2
H7CA H 0.9334 0.8728 0.7328 0.069 Uiso 0.47(3) 1 calc R U P A 2
H7CB H 0.9809 0.7974 0.8025 0.069 Uiso 0.47(3) 1 calc R U P A 2
H7CC H 0.9605 1.0399 0.7876 0.069 Uiso 0.47(3) 1 calc R U P A 2
S1B S 0.41448(6) 0.76358(12) 0.53302(3) 0.03374(19) Uani 1 1 d . . . . .
S2B S 0.23850(6) 0.78054(13) 0.60303(4) 0.0377(2) Uani 1 1 d . . . . .
C1B C 0.2919(2) 0.6623(6) 0.55206(16) 0.0394(7) Uani 1 1 d . . . . .
N1B N 0.2577(3) 0.4759(6) 0.52545(18) 0.0331(7) Uani 0.704(3) 1 d D . P B 1
C2B C 0.1653(4) 0.3629(8) 0.5399(2) 0.0409(9) Uani 0.704(3) 1 d D . P B 1
H2BA H 0.1937 0.2557 0.5716 0.049 Uiso 0.704(3) 1 calc R U P B 1
H2BB H 0.1214 0.4621 0.5575 0.049 Uiso 0.704(3) 1 calc R U P B 1
C3B C 0.0979(6) 0.2658(10) 0.4876(2) 0.0439(14) Uani 0.704(3) 1 d D . P B 1
H3BA H 0.0543 0.3758 0.4619 0.053 Uiso 0.704(3) 1 calc R U P B 1
H3BB H 0.0466 0.1743 0.5022 0.053 Uiso 0.704(3) 1 calc R U P B 1
C4B C 0.1495(4) 0.1404(11) 0.4471(3) 0.0500(14) Uani 0.704(3) 1 d D . P B 1
H4BA H 0.1845 0.0219 0.4737 0.060 Uiso 0.704(3) 1 calc R U P B 1
C5B C 0.2436(11) 0.260(3) 0.4327(11) 0.0550(12) Uani 0.704(3) 1 d D . P B 1
H5BA H 0.2863 0.1651 0.4129 0.066 Uiso 0.704(3) 1 calc R U P B 1
H5BB H 0.2145 0.3726 0.4029 0.066 Uiso 0.704(3) 1 calc R U P B 1
C6B C 0.3165(3) 0.3534(8) 0.4887(2) 0.0415(9) Uani 0.704(3) 1 d D . P B 1
H6BA H 0.3568 0.2406 0.5147 0.050 Uiso 0.704(3) 1 calc R U P B 1
H6BB H 0.3700 0.4442 0.4759 0.050 Uiso 0.704(3) 1 calc R U P B 1
C7B C 0.0748(5) 0.0386(13) 0.3926(3) 0.0686(18) Uani 0.704(3) 1 d D . P B 1
H7BA H 0.0188 -0.0397 0.4064 0.103 Uiso 0.704(3) 1 calc R U P B 1
H7BB H 0.1163 -0.0566 0.3728 0.103 Uiso 0.704(3) 1 calc R U P B 1
H7BC H 0.0404 0.1455 0.3629 0.103 Uiso 0.704(3) 1 calc R U P B 1
N1D N 0.2370(6) 0.5639(14) 0.4982(4) 0.0331(7) Uani 0.296(3) 1 d D . P B 2
C2D C 0.1241(8) 0.4998(18) 0.4946(5) 0.0409(9) Uani 0.296(3) 1 d D . P B 2
H2DA H 0.1120 0.5098 0.5367 0.049 Uiso 0.296(3) 1 calc R U P B 2
H2DB H 0.0755 0.6025 0.4685 0.049 Uiso 0.296(3) 1 calc R U P B 2
C3D C 0.0917(15) 0.302(2) 0.4718(7) 0.0439(14) Uani 0.296(3) 1 d D . P B 2
H3DA H 0.0121 0.3068 0.4554 0.053 Uiso 0.296(3) 1 calc R U P B 2
H3DB H 0.1064 0.2061 0.5075 0.053 Uiso 0.296(3) 1 calc R U P B 2
C4D C 0.1380(12) 0.205(2) 0.4233(7) 0.0500(14) Uani 0.296(3) 1 d D . P B 2
H4DA H 0.0971 0.2583 0.3820 0.060 Uiso 0.296(3) 1 calc R U P B 2
C5D C 0.257(3) 0.267(6) 0.433(3) 0.0550(12) Uani 0.296(3) 1 d D . P B 2
H5DA H 0.3005 0.1865 0.4686 0.066 Uiso 0.296(3) 1 calc R U P B 2
H5DB H 0.2820 0.2272 0.3961 0.066 Uiso 0.296(3) 1 calc R U P B 2
C6D C 0.2779(8) 0.4917(17) 0.4453(5) 0.0415(9) Uani 0.296(3) 1 d D . P B 2
H6DA H 0.3569 0.5181 0.4538 0.050 Uiso 0.296(3) 1 calc R U P B 2
H6DB H 0.2422 0.5720 0.4080 0.050 Uiso 0.296(3) 1 calc R U P B 2
C7D C 0.1310(13) -0.034(2) 0.4230(7) 0.0686(18) Uani 0.296(3) 1 d D . P B 2
H7DA H 0.0562 -0.0768 0.4210 0.103 Uiso 0.296(3) 1 calc R U P B 2
H7DB H 0.1791 -0.0891 0.4609 0.103 Uiso 0.296(3) 1 calc R U P B 2
H7DC H 0.1533 -0.0888 0.3870 0.103 Uiso 0.296(3) 1 calc R U P B 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
S1A C1A 1.827(3) . ?
S1A S1B 2.0081(10) . ?
S2A C1A 1.657(3) . ?
C1A N1A 1.341(4) . ?
N1A C2A 1.470(4) . ?
N1A C6A 1.476(4) . ?
C2A C3A 1.528(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.531(4) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C7C 1.53(3) . ?
C4A C5A 1.533(4) . ?
C4A C7A 1.55(3) . ?
C4A H4A 0.92(4) . ?
C5A C6A 1.522(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
S1B C1B 1.832(3) . ?
S2B C1B 1.646(3) . ?
C1B N1B 1.359(5) . ?
C1B N1D 1.386(9) . ?
N1B C6B 1.466(5) . ?
N1B C2B 1.482(5) . ?
C2B C3B 1.413(7) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.477(7) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C7B 1.499(7) . ?
C4B C5B 1.522(11) . ?
C4B H4BA 1.0000 . ?
C5B C6B 1.487(17) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
N1D C6D 1.476(12) . ?
N1D C2D 1.477(11) . ?
C2D C3D 1.391(14) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.488(14) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D C5D 1.527(19) . ?
C4D C7D 1.541(15) . ?
C4D H4DA 1.0000 . ?
C5D C6D 1.48(2) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 0.9800 . ?

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
C1A S1A S1B 102.09(10) . . ?
N1A C1A S2A 126.0(2) . . ?
N1A C1A S1A 112.2(2) . . ?
S2A C1A S1A 121.70(18) . . ?
C1A N1A C2A 121.5(3) . . ?
C1A N1A C6A 125.2(2) . . ?
C2A N1A C6A 111.9(2) . . ?
N1A C2A C3A 108.7(2) . . ?
N1A C2A H2AA 109.9 . . ?
C3A C2A H2AA 109.9 . . ?
N1A C2A H2AB 109.9 . . ?
C3A C2A H2AB 109.9 . . ?
H2AA C2A H2AB 108.3 . . ?
C2A C3A C4A 110.9(3) . . ?
C2A C3A H3AA 109.4 . . ?
C4A C3A H3AA 109.4 . . ?
C2A C3A H3AB 109.4 . . ?
C4A C3A H3AB 109.4 . . ?
H3AA C3A H3AB 108.0 . . ?
C3A C4A C7C 106.6(10) . . ?
C3A C4A C5A 110.3(2) . . ?
C7C C4A C5A 108.0(11) . . ?
C3A C4A C7A 116.3(9) . . ?
C5A C4A C7A 113.2(10) . . ?
C3A C4A H4A 107(2) . . ?
C7C C4A H4A 120(2) . . ?
C5A C4A H4A 104(2) . . ?
C7A C4A H4A 105(2) . . ?
C6A C5A C4A 111.4(3) . . ?
C6A C5A H5AA 109.3 . . ?
C4A C5A H5AA 109.3 . . ?
C6A C5A H5AB 109.3 . . ?
C4A C5A H5AB 109.3 . . ?
H5AA C5A H5AB 108.0 . . ?
N1A C6A C5A 108.8(2) . . ?
N1A C6A H6AA 109.9 . . ?
C5A C6A H6AA 109.9 . . ?
N1A C6A H6AB 109.9 . . ?
C5A C6A H6AB 109.9 . . ?
H6AA C6A H6AB 108.3 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C7C H7CA 109.5 . . ?
C4A C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C4A C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C1B S1B S1A 102.18(11) . . ?
N1B C1B S2B 124.5(3) . . ?
N1D C1B S2B 127.2(4) . . ?
N1B C1B S1B 114.2(2) . . ?
N1D C1B S1B 103.7(4) . . ?
S2B C1B S1B 120.94(19) . . ?
C1B N1B C6B 124.4(3) . . ?
C1B N1B C2B 121.5(4) . . ?
C6B N1B C2B 113.5(4) . . ?
C3B C2B N1B 112.9(4) . . ?
C3B C2B H2BA 109.0 . . ?
N1B C2B H2BA 109.0 . . ?
C3B C2B H2BB 109.0 . . ?
N1B C2B H2BB 109.0 . . ?
H2BA C2B H2BB 107.8 . . ?
C2B C3B C4B 118.4(5) . . ?
C2B C3B H3BA 107.7 . . ?
C4B C3B H3BA 107.7 . . ?
C2B C3B H3BB 107.7 . . ?
C4B C3B H3BB 107.7 . . ?
H3BA C3B H3BB 107.1 . . ?
C3B C4B C7B 116.5(5) . . ?
C3B C4B C5B 110.0(5) . . ?
C7B C4B C5B 115.1(9) . . ?
C3B C4B H4BA 104.6 . . ?
C7B C4B H4BA 104.6 . . ?
C5B C4B H4BA 104.6 . . ?
C6B C5B C4B 112.7(14) . . ?
C6B C5B H5BA 109.0 . . ?
C4B C5B H5BA 109.0 . . ?
C6B C5B H5BB 109.0 . . ?
C4B C5B H5BB 109.0 . . ?
H5BA C5B H5BB 107.8 . . ?
N1B C6B C5B 112.8(5) . . ?
N1B C6B H6BA 109.0 . . ?
C5B C6B H6BA 109.0 . . ?
N1B C6B H6BB 109.0 . . ?
C5B C6B H6BB 109.0 . . ?
H6BA C6B H6BB 107.8 . . ?
C4B C7B H7BA 109.5 . . ?
C4B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C4B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C1B N1D C6D 129.5(7) . . ?
C1B N1D C2D 116.8(7) . . ?
C6D N1D C2D 113.4(8) . . ?
C3D C2D N1D 118.1(11) . . ?
C3D C2D H2DA 107.8 . . ?
N1D C2D H2DA 107.8 . . ?
C3D C2D H2DB 107.8 . . ?
N1D C2D H2DB 107.8 . . ?
H2DA C2D H2DB 107.1 . . ?
C2D C3D C4D 120.9(12) . . ?
C2D C3D H3DA 107.1 . . ?
C4D C3D H3DA 107.1 . . ?
C2D C3D H3DB 107.1 . . ?
C4D C3D H3DB 107.1 . . ?
H3DA C3D H3DB 106.8 . . ?
C3D C4D C5D 109.9(14) . . ?
C3D C4D C7D 112.8(12) . . ?
C5D C4D C7D 108.2(18) . . ?
C3D C4D H4DA 108.6 . . ?
C5D C4D H4DA 108.6 . . ?
C7D C4D H4DA 108.6 . . ?
C6D C5D C4D 114(2) . . ?
C6D C5D H5DA 108.8 . . ?
C4D C5D H5DA 108.8 . . ?
C6D C5D H5DB 108.8 . . ?
C4D C5D H5DB 108.8 . . ?
H5DA C5D H5DB 107.7 . . ?
N1D C6D C5D 111.7(17) . . ?
N1D C6D H6DA 109.3 . . ?
C5D C6D H6DA 109.3 . . ?
N1D C6D H6DB 109.3 . . ?
C5D C6D H6DB 109.3 . . ?
H6DA C6D H6DB 107.9 . . ?
C4D C7D H7DA 109.5 . . ?
C4D C7D H7DB 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
C4D C7D H7DC 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 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
S1B S1A C1A N1A -178.81(19) . . . . ?
S1B S1A C1A S2A -0.7(2) . . . . ?
S2A C1A N1A C2A 6.5(4) . . . . ?
S1A C1A N1A C2A -175.5(2) . . . . ?
S2A C1A N1A C6A 171.5(2) . . . . ?
S1A C1A N1A C6A -10.4(4) . . . . ?
C1A N1A C2A C3A 103.7(3) . . . . ?
C6A N1A C2A C3A -63.2(3) . . . . ?
N1A C2A C3A C4A 57.6(3) . . . . ?
C2A C3A C4A C7C -170.1(10) . . . . ?
C2A C3A C4A C5A -53.0(4) . . . . ?
C2A C3A C4A C7A 176.3(11) . . . . ?
C3A C4A C5A C6A 52.7(4) . . . . ?
C7C C4A C5A C6A 168.9(9) . . . . ?
C7A C4A C5A C6A -175.0(10) . . . . ?
C1A N1A C6A C5A -103.7(3) . . . . ?
C2A N1A C6A C5A 62.6(3) . . . . ?
C4A C5A C6A N1A -56.5(3) . . . . ?
S1A S1B C1B N1B -146.9(3) . . . . ?
S1A S1B C1B N1D 177.7(4) . . . . ?
S1A S1B C1B S2B 27.0(2) . . . . ?
S2B C1B N1B C6B -168.8(3) . . . . ?
S1B C1B N1B C6B 4.9(5) . . . . ?
S2B C1B N1B C2B 1.2(6) . . . . ?
S1B C1B N1B C2B 174.9(3) . . . . ?
C1B N1B C2B C3B 141.0(5) . . . . ?
C6B N1B C2B C3B -48.0(6) . . . . ?
N1B C2B C3B C4B 47.8(7) . . . . ?
C2B C3B C4B C7B 179.4(6) . . . . ?
C2B C3B C4B C5B -47.3(13) . . . . ?
C3B C4B C5B C6B 47.4(16) . . . . ?
C7B C4B C5B C6B -178.6(10) . . . . ?
C1B N1B C6B C5B -138.4(11) . . . . ?
C2B N1B C6B C5B 50.9(11) . . . . ?
C4B C5B C6B N1B -51.3(16) . . . . ?
S2B C1B N1D C6D 166.8(8) . . . . ?
S1B C1B N1D C6D 18.7(12) . . . . ?
S2B C1B N1D C2D -20.5(11) . . . . ?
S1B C1B N1D C2D -168.7(8) . . . . ?
C1B N1D C2D C3D -135.5(12) . . . . ?
C6D N1D C2D C3D 38.3(16) . . . . ?
N1D C2D C3D C4D -33(2) . . . . ?
C2D C3D C4D C5D 35(3) . . . . ?
C2D C3D C4D C7D 156.3(15) . . . . ?
C3D C4D C5D C6D -46(5) . . . . ?
C7D C4D C5D C6D -170(3) . . . . ?
C1B N1D C6D C5D 124(3) . . . . ?
C2D N1D C6D C5D -49(3) . . . . ?
C4D C5D C6D N1D 55(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2A H2AA S2A 0.99 2.59 3.088(3) 111.0 .
C6A H6AA S2A 0.99 2.98 3.859(3) 149.0 2_656
C6A H6AB S1A 0.99 2.37 2.934(3) 115.3 .
C6A H6AB S2A 0.99 2.81 3.719(3) 153.7 1_565
C6B H6BB S1B 0.99 2.41 2.978(5) 116.0 .
C2D H2DA S2B 0.99 2.58 3.083(11) 111.6 .
C6D H6DA S2A 0.99 2.75 3.393(10) 122.6 3_666
C6D H6DA S1B 0.99 2.35 2.870(10) 112.1 .

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1412092'
_audit_update_record             
;
2015-10-02 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H24 Cu N2 S4'
_chemical_formula_sum            'C14 H24 Cu N2 S4'
_chemical_formula_weight         412.13

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4525(3)
_cell_length_b                   18.6204(6)
_cell_length_c                   12.1412(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.579(4)
_cell_angle_gamma                90
_cell_volume                     1831.45(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6254
_cell_measurement_theta_min      3.7955
_cell_measurement_theta_max      76.3440

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark brown-blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    5.890
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_T_max  0.333
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_reflns_number            9142
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.750
_diffrn_reflns_theta_max         76.540
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3796
_reflns_number_gt                3578
_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.1239P)²+0.2903P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3796
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1541
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Cu Cu 0.34604(4) 0.41237(2) 0.65044(3) 0.01285(19) Uani 1 1 d . . . . .
S1A S 0.31275(7) 0.51002(3) 0.53066(5) 0.0159(2) Uani 1 1 d . . . . .
S2A S 0.17688(7) 0.48584(3) 0.71995(5) 0.0159(2) Uani 1 1 d . . . . .
N1A N 0.0954(3) 0.60102(11) 0.58186(17) 0.0153(4) Uani 1 1 d . . . . .
C1A C 0.1817(3) 0.54076(12) 0.60660(18) 0.0125(4) Uani 1 1 d . . . . .
C2A C 0.0972(3) 0.64723(13) 0.4837(2) 0.0174(5) Uani 1 1 d . . . . .
H2AA H -0.0118 0.6453 0.4253 0.021 Uiso 1 1 calc R U . . .
H2AB H 0.1813 0.6295 0.4478 0.021 Uiso 1 1 calc R U . . .
C3A C 0.1365(3) 0.72454(13) 0.5233(2) 0.0184(5) Uani 1 1 d . . . . .
H3AA H 0.1273 0.7555 0.4554 0.022 Uiso 1 1 calc R U . . .
H3AB H 0.2517 0.7273 0.5730 0.022 Uiso 1 1 calc R U . . .
C4A C 0.0205(3) 0.75295(13) 0.5898(2) 0.0188(5) Uani 1 1 d . . . . .
H4AA H -0.0943 0.7535 0.5367 0.023 Uiso 1 1 calc R U . . .
C5A C 0.0240(3) 0.70207(13) 0.6887(2) 0.0185(5) Uani 1 1 d . . . . .
H5AA H -0.0567 0.7185 0.7284 0.022 Uiso 1 1 calc R U . . .
H5AB H 0.1350 0.7033 0.7448 0.022 Uiso 1 1 calc R U . . .
C6A C -0.0166(3) 0.62516(13) 0.6473(2) 0.0179(5) Uani 1 1 d . . . . .
H6AA H -0.0057 0.5932 0.7142 0.021 Uiso 1 1 calc R U . . .
H6AB H -0.1322 0.6226 0.5980 0.021 Uiso 1 1 calc R U . . .
C7A C 0.0658(4) 0.82923(14) 0.6324(3) 0.0289(6) Uani 1 1 d . . . . .
H7AA H -0.0103 0.8459 0.6746 0.043 Uiso 1 1 calc R U . . .
H7AB H 0.0578 0.8609 0.5666 0.043 Uiso 1 1 calc R U . . .
H7AC H 0.1790 0.8300 0.6833 0.043 Uiso 1 1 calc R U . . .
S1B S 0.36601(8) 0.31365(3) 0.76687(5) 0.0188(2) Uani 1 1 d . . . . .
S2B S 0.47632(7) 0.32941(3) 0.56502(5) 0.0159(2) Uani 1 1 d . . . . .
N1B N 0.4784(3) 0.20208(11) 0.67132(16) 0.0134(4) Uani 1 1 d . . . . .
C1B C 0.4453(3) 0.27150(12) 0.66757(18) 0.0123(4) Uani 1 1 d . . . . .
C2B C 0.5300(3) 0.16416(12) 0.58122(19) 0.0144(5) Uani 1 1 d . . . . .
H2BA H 0.6387 0.1412 0.6150 0.017 Uiso 1 1 calc R U . . .
H2BB H 0.5412 0.1988 0.5221 0.017 Uiso 1 1 calc R U . . .
C3B C 0.4023(3) 0.10704(13) 0.52596(19) 0.0157(5) Uani 1 1 d . . . . .
H3BA H 0.4410 0.0799 0.4685 0.019 Uiso 1 1 calc R U . . .
H3BB H 0.2970 0.1308 0.4853 0.019 Uiso 1 1 calc R U . . .
C4B C 0.3721(3) 0.05473(13) 0.6150(2) 0.0168(5) Uani 1 1 d . . . . .
H4BA H 0.4775 0.0287 0.6514 0.020 Uiso 1 1 calc R U . . .
C5B C 0.3242(3) 0.09718(14) 0.7081(2) 0.0206(5) Uani 1 1 d . . . . .
H5BA H 0.2158 0.1204 0.6745 0.025 Uiso 1 1 calc R U . . .
H5BB H 0.3131 0.0639 0.7691 0.025 Uiso 1 1 calc R U . . .
C6B C 0.4523(4) 0.15433(13) 0.7608(2) 0.0192(5) Uani 1 1 d . . . . .
H6BA H 0.4144 0.1829 0.8173 0.023 Uiso 1 1 calc R U . . .
H6BB H 0.5578 0.1309 0.8018 0.023 Uiso 1 1 calc R U . . .
C7B C 0.2405(4) -0.00051(17) 0.5597(3) 0.0324(6) Uani 1 1 d . . . . .
H7BA H 0.2295 -0.0351 0.6179 0.049 Uiso 1 1 calc R U . . .
H7BB H 0.2726 -0.0258 0.4986 0.049 Uiso 1 1 calc R U . . .
H7BC H 0.1347 0.0238 0.5269 0.049 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
Cu S1A 2.2950(6) . ?
Cu S1B 2.2954(6) . ?
Cu S2A 2.3058(6) . ?
Cu S2B 2.3078(6) . ?
S1A C1A 1.729(2) . ?
S2A C1A 1.724(2) . ?
N1A C1A 1.325(3) . ?
N1A C6A 1.470(3) . ?
N1A C2A 1.474(3) . ?
C2A C3A 1.524(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.531(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C7A 1.522(3) . ?
C4A C5A 1.523(3) . ?
C4A H4AA 1.0000 . ?
C5A C6A 1.524(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
S1B C1B 1.726(2) . ?
S2B C1B 1.723(2) . ?
N1B C1B 1.321(3) . ?
N1B C6B 1.469(3) . ?
N1B C2B 1.469(3) . ?
C2B C3B 1.528(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.529(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C7B 1.523(4) . ?
C4B C5B 1.526(3) . ?
C4B H4BA 1.0000 . ?
C5B C6B 1.523(4) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?

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
S1A Cu S1B 177.25(3) . . ?
S1A Cu S2A 77.59(2) . . ?
S1B Cu S2A 101.19(2) . . ?
S1A Cu S2B 103.50(2) . . ?
S1B Cu S2B 77.30(2) . . ?
S2A Cu S2B 170.69(3) . . ?
C1A S1A Cu 84.59(8) . . ?
C1A S2A Cu 84.35(8) . . ?
C1A N1A C6A 122.3(2) . . ?
C1A N1A C2A 123.1(2) . . ?
C6A N1A C2A 114.56(19) . . ?
N1A C1A S2A 123.13(17) . . ?
N1A C1A S1A 123.67(17) . . ?
S2A C1A S1A 113.20(13) . . ?
N1A C2A C3A 110.34(19) . . ?
N1A C2A H2AA 109.6 . . ?
C3A C2A H2AA 109.6 . . ?
N1A C2A H2AB 109.6 . . ?
C3A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.1 . . ?
C2A C3A C4A 112.2(2) . . ?
C2A C3A H3AA 109.2 . . ?
C4A C3A H3AA 109.2 . . ?
C2A C3A H3AB 109.2 . . ?
C4A C3A H3AB 109.2 . . ?
H3AA C3A H3AB 107.9 . . ?
C7A C4A C5A 111.5(2) . . ?
C7A C4A C3A 111.4(2) . . ?
C5A C4A C3A 109.21(19) . . ?
C7A C4A H4AA 108.2 . . ?
C5A C4A H4AA 108.2 . . ?
C3A C4A H4AA 108.2 . . ?
C4A C5A C6A 111.9(2) . . ?
C4A C5A H5AA 109.2 . . ?
C6A C5A H5AA 109.2 . . ?
C4A C5A H5AB 109.2 . . ?
C6A C5A H5AB 109.2 . . ?
H5AA C5A H5AB 107.9 . . ?
N1A C6A C5A 110.25(19) . . ?
N1A C6A H6AA 109.6 . . ?
C5A C6A H6AA 109.6 . . ?
N1A C6A H6AB 109.6 . . ?
C5A C6A H6AB 109.6 . . ?
H6AA C6A H6AB 108.1 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C4A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C1B S1B Cu 84.78(8) . . ?
C1B S2B Cu 84.46(8) . . ?
C1B N1B C6B 122.87(19) . . ?
C1B N1B C2B 123.37(19) . . ?
C6B N1B C2B 113.53(19) . . ?
N1B C1B S2B 124.25(17) . . ?
N1B C1B S1B 122.81(17) . . ?
S2B C1B S1B 112.94(13) . . ?
N1B C2B C3B 109.81(18) . . ?
N1B C2B H2BA 109.7 . . ?
C3B C2B H2BA 109.7 . . ?
N1B C2B H2BB 109.7 . . ?
C3B C2B H2BB 109.7 . . ?
H2BA C2B H2BB 108.2 . . ?
C2B C3B C4B 111.89(19) . . ?
C2B C3B H3BA 109.2 . . ?
C4B C3B H3BA 109.2 . . ?
C2B C3B H3BB 109.2 . . ?
C4B C3B H3BB 109.2 . . ?
H3BA C3B H3BB 107.9 . . ?
C7B C4B C5B 111.2(2) . . ?
C7B C4B C3B 111.5(2) . . ?
C5B C4B C3B 109.07(19) . . ?
C7B C4B H4BA 108.3 . . ?
C5B C4B H4BA 108.3 . . ?
C3B C4B H4BA 108.3 . . ?
C6B C5B C4B 111.5(2) . . ?
C6B C5B H5BA 109.3 . . ?
C4B C5B H5BA 109.3 . . ?
C6B C5B H5BB 109.3 . . ?
C4B C5B H5BB 109.3 . . ?
H5BA C5B H5BB 108.0 . . ?
N1B C6B C5B 110.57(19) . . ?
N1B C6B H6BA 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
N1B C6B H6BB 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 108.1 . . ?
C4B C7B H7BA 109.5 . . ?
C4B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C4B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 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
C6A N1A C1A S2A -2.0(3) . . . . ?
C2A N1A C1A S2A -178.83(17) . . . . ?
C6A N1A C1A S1A 179.18(18) . . . . ?
C2A N1A C1A S1A 2.4(3) . . . . ?
Cu S2A C1A N1A 176.4(2) . . . . ?
Cu S2A C1A S1A -4.69(11) . . . . ?
Cu S1A C1A N1A -176.4(2) . . . . ?
Cu S1A C1A S2A 4.71(11) . . . . ?
C1A N1A C2A C3A -127.9(2) . . . . ?
C6A N1A C2A C3A 55.1(3) . . . . ?
N1A C2A C3A C4A -53.8(3) . . . . ?
C2A C3A C4A C7A 177.9(2) . . . . ?
C2A C3A C4A C5A 54.3(3) . . . . ?
C7A C4A C5A C6A -178.5(2) . . . . ?
C3A C4A C5A C6A -55.0(3) . . . . ?
C1A N1A C6A C5A 127.1(2) . . . . ?
C2A N1A C6A C5A -55.9(3) . . . . ?
C4A C5A C6A N1A 55.4(3) . . . . ?
C6B N1B C1B S2B 179.26(18) . . . . ?
C2B N1B C1B S2B -6.6(3) . . . . ?
C6B N1B C1B S1B -0.5(3) . . . . ?
C2B N1B C1B S1B 173.64(17) . . . . ?
Cu S2B C1B N1B 173.7(2) . . . . ?
Cu S2B C1B S1B -6.52(11) . . . . ?
Cu S1B C1B N1B -173.7(2) . . . . ?
Cu S1B C1B S2B 6.55(11) . . . . ?
C1B N1B C2B C3B -117.5(2) . . . . ?
C6B N1B C2B C3B 57.1(3) . . . . ?
N1B C2B C3B C4B -55.8(3) . . . . ?
C2B C3B C4B C7B 178.1(2) . . . . ?
C2B C3B C4B C5B 54.9(3) . . . . ?
C7B C4B C5B C6B -178.0(2) . . . . ?
C3B C4B C5B C6B -54.6(3) . . . . ?
C1B N1B C6B C5B 117.3(2) . . . . ?
C2B N1B C6B C5B -57.4(3) . . . . ?
C4B C5B C6B N1B 55.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2A H2AB S1A 0.99 2.56 3.095(3) 113.7 .
C6A H6AA S2A 0.99 2.51 3.059(2) 114.5 .
C2B H2BB S2B 0.99 2.58 3.108(2) 113.4 .
C6B H6BA S1B 0.99 2.52 3.061(2) 114.4 .
C6B H6BA S2B 0.99 2.91 3.653(2) 132.5 4_566
C6B H6BB S1A 0.99 3.02 3.835(2) 140.1 2_646

_refine_diff_density_max         1.458
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.172

