# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_culn8
_database_code_depnum_ccdc_archive 'CCDC 1845778'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_audit_creation_date             2017-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H20 Cu N2 O4 S4'
_chemical_formula_sum            'C14 H20 Cu N2 O4 S4'
_chemical_formula_weight         472.10
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, z'

_cell_length_a                   14.800(10)
_cell_length_b                   6.623(5)
_cell_length_c                   10.020(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     982.2(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1248
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.974
_cell_measurement_theta_min      2.450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1215 before and 0.0669 after correction. The Ratio of minimum to maximum transmission is 0.7777. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10449
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.775
_diffrn_reflns_theta_max         24.775
_diffrn_reflns_theta_min         2.032
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Breeze CCD'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.678
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1328
_reflns_number_total             1693
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       Smart
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 466 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.5000 0.5000 0.15820(10) 0.0458(3) Uani 1 2 d S T P . .
S1 S 0.41758(10) 0.2067(3) 0.13526(18) 0.0504(5) Uani 1 1 d . . . . .
S2 S 0.35572(10) 0.6121(3) 0.1910(2) 0.0541(5) Uani 1 1 d . . . . .
N1 N 0.2466(3) 0.2939(7) 0.1873(5) 0.0430(12) Uani 1 1 d . . . . .
C1 C 0.3286(3) 0.3621(9) 0.1728(7) 0.0397(15) Uani 1 1 d . . . . .
O2 O 0.1072(3) 0.6356(7) 0.3733(4) 0.0678(14) Uani 1 1 d . . . . .
C2 C 0.1678(4) 0.4231(9) 0.2133(6) 0.0426(16) Uani 1 1 d . . . . .
H2 H 0.1702 0.5447 0.1576 0.051 Uiso 1 1 calc R . . . .
C6 C 0.1624(4) 0.4791(10) 0.3582(7) 0.0480(15) Uani 1 1 d . . . . .
O1 O 0.1983(4) 0.3967(9) 0.4480(5) 0.0882(18) Uani 1 1 d . . . . .
C5 C 0.2217(4) 0.0794(9) 0.1790(8) 0.0563(18) Uani 1 1 d . . . . .
H5A H 0.2541 0.0004 0.2449 0.068 Uiso 1 1 calc R . . . .
H5B H 0.2345 0.0256 0.0909 0.068 Uiso 1 1 calc R . . . .
C3 C 0.0893(4) 0.2886(10) 0.1711(7) 0.0565(18) Uani 1 1 d . . . . .
H3A H 0.0347 0.3232 0.2195 0.068 Uiso 1 1 calc R . . . .
H3B H 0.0779 0.3002 0.0761 0.068 Uiso 1 1 calc R . . . .
C7 C 0.0913(5) 0.6998(15) 0.5102(7) 0.091(3) Uani 1 1 d . . . . .
H7A H 0.0773 0.5843 0.5642 0.137 Uiso 1 1 calc GR . . . .
H7B H 0.0417 0.7930 0.5124 0.137 Uiso 1 1 calc GR . . . .
H7C H 0.1446 0.7646 0.5442 0.137 Uiso 1 1 calc GR . . . .
C4 C 0.1212(4) 0.0783(10) 0.2069(8) 0.068(2) Uani 1 1 d . . . . .
H4A H 0.1095 0.0493 0.3002 0.082 Uiso 1 1 calc R . . . .
H4B H 0.0909 -0.0222 0.1525 0.082 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
Cu S1 2.305(2) 4_665 ?
Cu S1 2.305(2) . ?
Cu S2 2.285(2) 4_665 ?
Cu S2 2.285(2) . ?
S1 C1 1.713(5) . ?
S2 C1 1.714(6) . ?
N1 C1 1.304(6) . ?
N1 C2 1.469(7) . ?
N1 C5 1.470(7) . ?
O2 C6 1.329(7) . ?
O2 C7 1.455(8) . ?
C2 C6 1.501(9) . ?
C2 C3 1.524(8) . ?
C6 O1 1.178(7) . ?
C5 C4 1.513(8) . ?
C3 C4 1.514(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
S1 Cu S1 168.56(10) 4_665 . ?
S2 Cu S1 103.59(7) 4_665 . ?
S2 Cu S1 103.59(7) . 4_665 ?
S2 Cu S1 78.10(7) 4_665 4_665 ?
S2 Cu S1 78.10(7) . . ?
S2 Cu S2 163.44(12) 4_665 . ?
C1 S1 Cu 83.0(2) . . ?
C1 S2 Cu 83.64(18) . . ?
C1 N1 C2 123.8(5) . . ?
C1 N1 C5 124.2(5) . . ?
C2 N1 C5 112.0(5) . . ?
S1 C1 S2 115.1(3) . . ?
N1 C1 S1 122.2(5) . . ?
N1 C1 S2 122.7(4) . . ?
C6 O2 C7 115.8(6) . . ?
N1 C2 C6 110.9(5) . . ?
N1 C2 C3 102.4(5) . . ?
C6 C2 C3 111.8(5) . . ?
O2 C6 C2 109.6(5) . . ?
O1 C6 O2 123.4(6) . . ?
O1 C6 C2 126.9(6) . . ?
N1 C5 C4 103.9(5) . . ?
C4 C3 C2 103.6(5) . . ?
C5 C4 C3 105.0(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_culn11freg_0m
_database_code_depnum_ccdc_archive 'CCDC 1845779'
_audit_update_record             
;
2018-09-17 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H32 Cu N2 O4 S4'
_chemical_formula_sum            'C20 H32 Cu N2 O4 S4'
_chemical_formula_weight         556.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   27.5162(19)
_cell_length_b                   6.7012(5)
_cell_length_c                   17.4790(13)
_cell_angle_alpha                90
_cell_angle_beta                 119.506(3)
_cell_angle_gamma                90
_cell_volume                     2805.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    250
_cell_measurement_theta_max      25.300
_cell_measurement_theta_min      2.361
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1191 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.9175.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36929
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.698
_diffrn_reflns_theta_min         2.980
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus tube'
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4613
_reflns_number_total             5315
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C51(H51a,H51b), C52(H52a,H52b), C41(H41a,H41b), C32(H32a,H32b), C31(H31a,
 H31b), C42(H42a,H42b)
2.c Idealised Me refined as rotating group:
 C82(H82a,H82b,H82c), C102(H10a,H10b,H10c), C91(H91a,H91b,H91c), C81(H81a,H81b,
 H81c), C101(H10d,H10e,H10f), C92(H92a,H92b,H92c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.34762(2) 0.48353(8) 0.84480(4) 0.05795(18) Uani 1 1 d . . . . .
S12 S 0.27134(5) 0.28444(18) 0.76784(8) 0.0579(3) Uani 1 1 d . . . . .
S21 S 0.42519(6) 0.6790(2) 0.91881(8) 0.0719(4) Uani 1 1 d . . . . .
S11 S 0.33151(5) 0.7331(2) 0.74422(9) 0.0662(3) Uani 1 1 d . . . . .
S22 S 0.36206(5) 0.2348(2) 0.94555(9) 0.0708(4) Uani 1 1 d . . . . .
O22 O 0.12490(13) 0.0363(6) 0.7341(2) 0.0773(10) Uani 1 1 d . . . . .
O12 O 0.18266(14) 0.2024(6) 0.8579(2) 0.0762(10) Uani 1 1 d . . . . .
O11 O 0.35739(15) 1.0588(7) 0.5822(2) 0.0838(12) Uani 1 1 d . . . . .
O21 O 0.43100(15) 0.8623(7) 0.6676(2) 0.0869(13) Uani 1 1 d . . . . .
N11 N 0.42003(15) 0.9704(8) 0.8126(2) 0.0619(10) Uani 1 1 d . . . . .
N12 N 0.27321(14) -0.0057(7) 0.8733(2) 0.0521(8) Uani 1 1 d . . . . .
C62 C 0.17413(18) 0.0773(7) 0.8042(3) 0.0534(10) Uani 1 1 d . . . . .
C11 C 0.39518(19) 0.8163(8) 0.8236(3) 0.0561(11) Uani 1 1 d . . . . .
C12 C 0.29846(18) 0.1505(7) 0.8633(3) 0.0520(10) Uani 1 1 d . . . . .
C51 C 0.4744(2) 1.0496(10) 0.8808(3) 0.0842(19) Uani 1 1 d . . . . .
H51A H 0.5028 0.9445 0.9039 0.101 Uiso 1 1 calc R . . . .
H51B H 0.4713 1.1090 0.9295 0.101 Uiso 1 1 calc R . . . .
C61 C 0.39716(17) 0.9862(9) 0.6586(3) 0.0614(11) Uani 1 1 d . . . . .
C52 C 0.2966(2) -0.1355(8) 0.9515(3) 0.0648(13) Uani 1 1 d . . . . .
H52A H 0.3076 -0.0583 1.0052 0.078 Uiso 1 1 calc R . . . .
H52B H 0.3289 -0.2107 0.9578 0.078 Uiso 1 1 calc R . . . .
C22 C 0.21705(18) -0.0658(7) 0.8060(3) 0.0591(12) Uani 1 1 d . . . . .
H22 H 0.2147 -0.0703 0.7477 0.071 Uiso 1 1 calc R . . . .
C21 C 0.3954(2) 1.0930(8) 0.7324(3) 0.0590(12) Uani 1 1 d . . . . .
H21 H 0.3567 1.1317 0.7154 0.071 Uiso 1 1 calc R . . . .
C72 C 0.0729(2) 0.1375(10) 0.7209(4) 0.0824(16) Uani 1 1 d . . . . .
C41 C 0.4880(3) 1.2051(12) 0.8323(4) 0.094(2) Uani 1 1 d . . . . .
H41A H 0.5089 1.3155 0.8717 0.113 Uiso 1 1 calc R . . . .
H41B H 0.5107 1.1474 0.8087 0.113 Uiso 1 1 calc R . . . .
C32 C 0.2106(3) -0.2758(8) 0.8342(4) 0.0830(17) Uani 1 1 d . . . . .
H32A H 0.1718 -0.3020 0.8187 0.100 Uiso 1 1 calc R . . . .
H32B H 0.2227 -0.3772 0.8068 0.100 Uiso 1 1 calc R . . . .
C31 C 0.4335(2) 1.2767(9) 0.7597(4) 0.0791(16) Uani 1 1 d . . . . .
H31A H 0.4376 1.3263 0.7104 0.095 Uiso 1 1 calc R . . . .
H31B H 0.4184 1.3839 0.7800 0.095 Uiso 1 1 calc R . . . .
C42 C 0.2476(3) -0.2734(9) 0.9311(4) 0.0862(17) Uani 1 1 d . . . . .
H42A H 0.2611 -0.4084 0.9526 0.103 Uiso 1 1 calc R . . . .
H42B H 0.2271 -0.2246 0.9599 0.103 Uiso 1 1 calc R . . . .
C82 C 0.0650(3) 0.0993(14) 0.7979(6) 0.136(3) Uani 1 1 d . . . . .
H82A H 0.0714 -0.0409 0.8135 0.203 Uiso 1 1 calc GR . . . .
H82B H 0.0271 0.1344 0.7830 0.203 Uiso 1 1 calc GR . . . .
H82C H 0.0912 0.1795 0.8473 0.203 Uiso 1 1 calc GR . . . .
C71 C 0.3538(4) 1.0012(15) 0.4965(4) 0.121(3) Uani 1 1 d . . . . .
C102 C 0.0749(3) 0.3519(11) 0.7055(6) 0.109(3) Uani 1 1 d . . . . .
H10A H 0.1022 0.4156 0.7596 0.164 Uiso 1 1 calc GR . . . .
H10B H 0.0384 0.4103 0.6863 0.164 Uiso 1 1 calc GR . . . .
H10C H 0.0853 0.3716 0.6605 0.164 Uiso 1 1 calc GR . . . .
C91 C 0.3447(5) 0.7846(18) 0.4834(6) 0.204(7) Uani 1 1 d . . . . .
H91A H 0.3796 0.7151 0.5195 0.305 Uiso 1 1 calc GR . . . .
H91B H 0.3310 0.7527 0.4220 0.305 Uiso 1 1 calc GR . . . .
H91C H 0.3174 0.7433 0.5001 0.305 Uiso 1 1 calc GR . . . .
C81 C 0.3038(5) 1.1231(18) 0.4354(5) 0.182(5) Uani 1 1 d . . . . .
H81A H 0.2707 1.0677 0.4336 0.273 Uiso 1 1 calc GR . . . .
H81B H 0.2995 1.1207 0.3769 0.273 Uiso 1 1 calc GR . . . .
H81C H 0.3089 1.2597 0.4564 0.273 Uiso 1 1 calc GR . . . .
C101 C 0.4074(6) 1.079(2) 0.4991(6) 0.175(5) Uani 1 1 d . . . . .
H10D H 0.4114 1.2202 0.5123 0.263 Uiso 1 1 calc GR . . . .
H10E H 0.4049 1.0566 0.4425 0.263 Uiso 1 1 calc GR . . . .
H10F H 0.4394 1.0077 0.5443 0.263 Uiso 1 1 calc GR . . . .
C92 C 0.0295(3) 0.0302(19) 0.6403(7) 0.193(6) Uani 1 1 d . . . . .
H92A H 0.0380 0.0451 0.5930 0.289 Uiso 1 1 calc GR . . . .
H92B H -0.0070 0.0868 0.6224 0.289 Uiso 1 1 calc GR . . . .
H92C H 0.0294 -0.1103 0.6536 0.289 Uiso 1 1 calc GR . . . .


_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 S12 2.2834(12) . ?
Cu S21 2.2856(13) . ?
Cu S11 2.3058(14) . ?
Cu S22 2.3128(15) . ?
S12 C12 1.709(5) . ?
S21 C11 1.716(5) . ?
S11 C11 1.706(5) . ?
S22 C12 1.723(5) . ?
O22 C62 1.334(5) . ?
O22 C72 1.494(7) . ?
O12 C62 1.192(6) . ?
O11 C61 1.333(5) . ?
O11 C71 1.502(8) . ?
O21 C61 1.199(6) . ?
N11 C11 1.304(6) . ?
N11 C51 1.477(6) . ?
N11 C21 1.472(7) . ?
N12 C12 1.315(6) . ?
N12 C52 1.475(6) . ?
N12 C22 1.464(6) . ?
C62 C22 1.509(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 C41 1.502(8) . ?
C61 C21 1.496(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 C42 1.526(8) . ?
C22 H22 0.9900 . ?
C22 C32 1.530(8) . ?
C21 H21 0.9900 . ?
C21 C31 1.532(7) . ?
C72 C82 1.488(10) . ?
C72 C102 1.467(9) . ?
C72 C92 1.507(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 C31 1.490(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 C42 1.485(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C71 C91 1.471(14) . ?
C71 C81 1.502(12) . ?
C71 C101 1.541(14) . ?
C102 H10A 0.9700 . ?
C102 H10B 0.9700 . ?
C102 H10C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C101 H10D 0.9700 . ?
C101 H10E 0.9700 . ?
C101 H10F 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S12 Cu S21 178.01(6) . . ?
S12 Cu S11 101.47(5) . . ?
S12 Cu S22 77.92(5) . . ?
S21 Cu S11 77.95(5) . . ?
S21 Cu S22 102.69(5) . . ?
S11 Cu S22 178.82(6) . . ?
C12 S12 Cu 84.21(16) . . ?
C11 S21 Cu 83.64(16) . . ?
C11 S11 Cu 83.23(18) . . ?
C12 S22 Cu 82.99(17) . . ?
C62 O22 C72 120.6(4) . . ?
C61 O11 C71 121.5(5) . . ?
C11 N11 C51 124.2(4) . . ?
C11 N11 C21 123.6(4) . . ?
C21 N11 C51 112.1(4) . . ?
C12 N12 C52 125.1(4) . . ?
C12 N12 C22 122.0(4) . . ?
C22 N12 C52 112.9(4) . . ?
O22 C62 C22 108.5(4) . . ?
O12 C62 O22 125.9(4) . . ?
O12 C62 C22 125.6(4) . . ?
S11 C11 S21 115.1(3) . . ?
N11 C11 S21 122.1(3) . . ?
N11 C11 S11 122.8(4) . . ?
S12 C12 S22 114.7(3) . . ?
N12 C12 S12 122.9(3) . . ?
N12 C12 S22 122.4(4) . . ?
N11 C51 H51A 111.1 . . ?
N11 C51 H51B 111.1 . . ?
N11 C51 C41 103.3(4) . . ?
H51A C51 H51B 109.1 . . ?
C41 C51 H51A 111.1 . . ?
C41 C51 H51B 111.1 . . ?
O11 C61 C21 109.3(4) . . ?
O21 C61 O11 125.9(4) . . ?
O21 C61 C21 124.8(4) . . ?
N12 C52 H52A 111.4 . . ?
N12 C52 H52B 111.4 . . ?
N12 C52 C42 102.0(4) . . ?
H52A C52 H52B 109.2 . . ?
C42 C52 H52A 111.4 . . ?
C42 C52 H52B 111.4 . . ?
N12 C22 C62 110.4(4) . . ?
N12 C22 H22 110.1 . . ?
N12 C22 C32 103.8(4) . . ?
C62 C22 H22 110.1 . . ?
C62 C22 C32 112.2(4) . . ?
C32 C22 H22 110.1 . . ?
N11 C21 C61 111.1(4) . . ?
N11 C21 H21 110.7 . . ?
N11 C21 C31 103.2(4) . . ?
C61 C21 H21 110.7 . . ?
C61 C21 C31 110.2(4) . . ?
C31 C21 H21 110.7 . . ?
O22 C72 C92 100.7(6) . . ?
C82 C72 O22 109.8(5) . . ?
C82 C72 C92 111.1(7) . . ?
C102 C72 O22 110.8(5) . . ?
C102 C72 C82 111.6(7) . . ?
C102 C72 C92 112.3(8) . . ?
C51 C41 H41A 110.5 . . ?
C51 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C31 C41 C51 106.1(5) . . ?
C31 C41 H41A 110.5 . . ?
C31 C41 H41B 110.5 . . ?
C22 C32 H32A 111.0 . . ?
C22 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C42 C32 C22 103.6(5) . . ?
C42 C32 H32A 111.0 . . ?
C42 C32 H32B 111.0 . . ?
C21 C31 H31A 110.8 . . ?
C21 C31 H31B 110.8 . . ?
C41 C31 C21 104.7(5) . . ?
C41 C31 H31A 110.8 . . ?
C41 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C52 C42 H42A 110.2 . . ?
C52 C42 H42B 110.2 . . ?
C32 C42 C52 107.7(5) . . ?
C32 C42 H42A 110.2 . . ?
C32 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O11 C71 C101 107.0(6) . . ?
C91 C71 O11 109.3(9) . . ?
C91 C71 C81 113.5(9) . . ?
C91 C71 C101 115.1(11) . . ?
C81 C71 O11 99.0(6) . . ?
C81 C71 C101 111.5(10) . . ?
C72 C102 H10A 109.5 . . ?
C72 C102 H10B 109.5 . . ?
C72 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C71 C91 H91A 109.5 . . ?
C71 C91 H91B 109.5 . . ?
C71 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C71 C81 H81A 109.5 . . ?
C71 C81 H81B 109.5 . . ?
C71 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C71 C101 H10D 109.5 . . ?
C71 C101 H10E 109.5 . . ?
C71 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?

_olex2_exptl_crystal_mounting_method cryoloop
_olex2_submission_special_instructions 'No special instructions were received'
