# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Cu2bipy4NO3S2O6
_database_code_depnum_ccdc_archive 'CCDC 1429131'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H38 Cu2 N9 O12 S2'
_chemical_formula_weight         1027.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

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

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

_cell_length_a                   11.4766(3)
_cell_length_b                   11.4766(3)
_cell_length_c                   30.5554(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4024.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    1780
_cell_measurement_theta_min      4.79
_cell_measurement_theta_max      70.18

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             2108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.952
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(1)
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7510
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         4.819
_diffrn_reflns_theta_max         69.963
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1917
_reflns_number_gt                1370
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.1078P)²+7.2735P] 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         1917
_refine_ls_number_parameters     171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.2238
_refine_ls_wR_factor_gt          0.2106
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_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
O1 O 0.3968(3) 0.8968(3) 0.2500 0.0610(13) Uani 1 2 d S T P . .
H1O1 H 0.4613 0.8668 0.2565 0.092 Uiso 0.5 1 calc R U P . .
O2 O 0.2500 0.2500 0.2798(2) 0.078(2) Uani 1 4 d S T P . .
O6 O 0.2500 0.2500 0.5300(3) 0.083(2) Uani 1 4 d S T P . .
O3 O 0.3504(4) 0.1136(4) 0.21705(14) 0.0956(15) Uani 1 1 d . . . . .
S2 S 0.2395(5) 0.1888(3) 0.23449(13) 0.0393(9) Uani 0.25 1 d . . P . .
N4 N 0.2500 0.2500 0.4896(4) 0.073(3) Uani 1 4 d S T P . .
S1 S 0.1612(3) 0.2648(3) 0.19567(12) 0.0375(8) Uani 0.25 1 d . . P . .
O7B O 0.2985(11) 0.1692(10) 0.4691(3) 0.112(5) Uiso 0.505(15) 1 d . . P . .
O4A O 0.271(3) 0.315(3) 0.1524(10) 0.048(11) Uiso 0.125 1 d . . P . .
O4B O 0.2066(19) 0.245(5) 0.1492(7) 0.024(7) Uiso 0.125 1 d . . P . .
O9 O 0.2500 0.2500 0.3767(4) 0.155(6) Uiso 1 4 d S . P . .
Cu1 Cu -0.2500 1.2500 0.5000 0.0476(4) Uani 1 4 d S T P . .
Cu2 Cu 0.2500 0.7500 0.2500 0.0515(5) Uani 1 4 d S T P . .
C9 C 0.1007(4) 1.0176(4) 0.32851(13) 0.0488(11) Uani 1 1 d . . . . .
H9 H 0.1009 1.1003 0.3272 0.059 Uiso 1 1 calc R U . . .
C2 C -0.0924(4) 0.9702(4) 0.42760(14) 0.0513(11) Uani 1 1 d . . . . .
H2 H -0.1013 0.8879 0.4268 0.062 Uiso 1 1 calc R U . . .
C1 C -0.1508(4) 1.0344(4) 0.45824(15) 0.0516(11) Uani 1 1 d . . . . .
H1 H -0.1990 0.9941 0.4785 0.062 Uiso 1 1 calc R U . . .
N1 N -0.1442(3) 1.1510(3) 0.46155(11) 0.0481(9) Uani 1 1 d . . . . .
C10 C 0.1573(4) 0.9548(4) 0.29700(14) 0.0507(11) Uani 1 1 d . . . . .
H10 H 0.1954 0.9958 0.2741 0.061 Uiso 1 1 calc R U . . .
N2 N 0.1615(4) 0.8383(3) 0.29695(11) 0.0531(10) Uani 1 1 d . . . . .
C7 C 0.0440(6) 0.8400(5) 0.36162(15) 0.0701(16) Uani 1 1 d . . . . .
H7 H 0.0040 0.7967 0.3834 0.084 Uiso 1 1 calc R U . . .
C5 C -0.0711(6) 1.2021(5) 0.43371(16) 0.0738(18) Uani 1 1 d . . . . .
H5 H -0.0605 1.2839 0.4361 0.089 Uiso 1 1 calc R U . . .
C4 C -0.0102(5) 1.1443(4) 0.40183(16) 0.0681(16) Uani 1 1 d . . . . .
H4 H 0.0390 1.1870 0.3826 0.082 Uiso 1 1 calc R U . . .
C3 C -0.0191(4) 1.0261(4) 0.39719(12) 0.0456(10) Uani 1 1 d . . . . .
C6 C 0.1039(6) 0.7829(5) 0.32862(15) 0.0716(17) Uani 1 1 d . . . . .
H6 H 0.1039 0.7002 0.3285 0.086 Uiso 1 1 calc R U . . .
C8 C 0.0428(4) 0.9615(4) 0.36256(14) 0.0498(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 Cu2 2.383(5) . ?
O2 S2 1.557(7) . ?
O2 S2 1.557(7) 4 ?
O2 S2 1.557(7) 3 ?
O2 S2 1.557(7) 2 ?
O6 N4 1.233(13) . ?
O3 S1 1.546(5) 2 ?
O3 S1 1.573(5) 3 ?
O3 S2 1.605(7) 3 ?
O3 S2 1.627(7) . ?
S2 S2 1.008(6) 4 ?
S2 S2 1.008(6) 3 ?
S2 S1 1.229(6) 3 ?
S2 S2 1.425(8) 2 ?
S2 O3 1.605(7) 4 ?
S2 S1 1.725(6) . ?
S2 S1 1.729(6) 2 ?
S2 S1 2.111(5) 4 ?
N4 O7B 1.250(12) 4 ?
N4 O7B 1.250(12) 3 ?
N4 O7B 1.250(12) 2 ?
N4 O7B 1.250(12) . ?
S1 S2 1.229(6) 4 ?
S1 O4A 1.35(3) 3 ?
S1 S1 1.462(5) 3 ?
S1 S1 1.462(5) 4 ?
S1 O4B 1.53(2) . ?
S1 O3 1.546(5) 2 ?
S1 O3 1.573(5) 4 ?
S1 S2 1.729(6) 2 ?
S1 O4B 1.75(4) 4 ?
S1 O4A 1.79(3) 2 ?
S1 O4B 1.90(3) 3 ?
O7B O7B 1.530(16) 3 ?
O7B O7B 1.530(16) 4 ?
O4A O4B 0.40(6) 4 ?
O4A O4B 0.74(5) 2 ?
O4A O4B 1.10(4) . ?
O4A O4A 1.11(4) 3 ?
O4A O4A 1.11(4) 4 ?
O4A O4B 1.26(3) 3 ?
O4A S1 1.35(3) 4 ?
O4A O4A 1.57(6) 2 ?
O4A S1 1.79(3) 2 ?
O4B O4A 0.40(6) 3 ?
O4B O4B 0.71(3) 4 ?
O4B O4B 0.71(3) 3 ?
O4B O4A 0.74(5) 2 ?
O4B O4B 1.00(4) 2 ?
O4B O4A 1.26(3) 4 ?
O4B S1 1.75(4) 3 ?
O4B S1 1.90(3) 4 ?
O4B S1 2.08(2) 2 ?
Cu1 N1 2.036(4) . ?
Cu1 N1 2.036(4) 12_676 ?
Cu1 N1 2.036(4) 2_475 ?
Cu1 N1 2.036(4) 11_466 ?
Cu2 N2 2.029(4) . ?
Cu2 N2 2.029(4) 2_565 ?
Cu2 N2 2.029(4) 8_665 ?
Cu2 N2 2.029(4) 7_455 ?
Cu2 O1 2.383(5) 2_565 ?
C9 C10 1.367(6) . ?
C9 C8 1.393(6) . ?
C2 C1 1.367(6) . ?
C2 C3 1.408(6) . ?
C1 N1 1.344(6) . ?
N1 C5 1.331(6) . ?
C10 N2 1.339(6) . ?
N2 C6 1.333(6) . ?
C7 C6 1.385(7) . ?
C7 C8 1.395(7) . ?
C5 C4 1.370(7) . ?
C4 C3 1.368(7) . ?
C3 C8 1.474(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 O2 S2 37.8(2) . 4 ?
S2 O2 S2 37.8(2) . 3 ?
S2 O2 S2 54.5(3) 4 3 ?
S2 O2 S2 54.5(3) . 2 ?
S2 O2 S2 37.8(2) 4 2 ?
S2 O2 S2 37.8(2) 3 2 ?
S1 O3 S1 55.9(3) 2 3 ?
S1 O3 S2 45.9(2) 2 3 ?
S1 O3 S2 65.8(2) 3 3 ?
S1 O3 S2 66.0(2) 2 . ?
S1 O3 S2 45.1(2) 3 . ?
S2 O3 S2 36.3(3) 3 . ?
S2 S2 S2 89.997(2) 4 3 ?
S2 S2 S1 100.8(3) 4 3 ?
S2 S2 S1 100.5(4) 3 3 ?
S2 S2 S2 44.999(1) 4 2 ?
S2 S2 S2 44.999(1) 3 2 ?
S1 S2 S2 105.1(2) 3 2 ?
S2 S2 O2 71.12(11) 4 . ?
S2 S2 O2 71.12(11) 3 . ?
S1 S2 O2 167.9(4) 3 . ?
S2 S2 O2 62.77(17) 2 . ?
S2 S2 O3 73.1(6) 4 4 ?
S2 S2 O3 153.8(4) 3 4 ?
S1 S2 O3 64.6(3) 3 4 ?
S2 S2 O3 115.4(5) 2 4 ?
O2 S2 O3 119.4(4) . 4 ?
S2 S2 O3 152.2(4) 4 . ?
S2 S2 O3 70.6(6) 3 . ?
S1 S2 O3 65.1(3) 3 . ?
S2 S2 O3 113.0(6) 2 . ?
O2 S2 O3 118.0(4) . . ?
O3 S2 O3 116.5(3) 4 . ?
S2 S2 S1 44.5(2) 4 . ?
S2 S2 S1 97.7(3) 3 . ?
S1 S2 S1 56.3(3) 3 . ?
S2 S2 S1 65.8(3) 2 . ?
O2 S2 S1 115.1(3) . . ?
O3 S2 S1 56.2(3) 4 . ?
O3 S2 S1 116.8(3) . . ?
S2 S2 S1 97.4(3) 4 2 ?
S2 S2 S1 44.3(2) 3 2 ?
S1 S2 S1 56.2(3) 3 2 ?
S2 S2 S1 65.5(3) 2 2 ?
O2 S2 S1 114.9(3) . 2 ?
O3 S2 S1 116.9(3) 4 2 ?
O3 S2 S1 54.8(3) . 2 ?
S1 S2 S1 73.5(3) . 2 ?
S2 S2 S1 54.1(2) 4 4 ?
S2 S2 S1 54.3(2) 3 4 ?
S1 S2 S1 70.9(3) 3 4 ?
S2 S2 S1 34.19(15) 2 4 ?
O2 S2 S1 97.0(2) . 4 ?
O3 S2 S1 99.5(3) 4 4 ?
O3 S2 S1 98.1(3) . 4 ?
S1 S2 S1 43.35(14) . 4 ?
S1 S2 S1 43.33(14) 2 4 ?
O6 N4 O7B 120.1(7) . 4 ?
O6 N4 O7B 120.1(7) . 3 ?
O7B N4 O7B 119.8(15) 4 3 ?
O6 N4 O7B 120.1(7) . 2 ?
O7B N4 O7B 75.4(7) 4 2 ?
O7B N4 O7B 75.4(7) 3 2 ?
O6 N4 O7B 120.1(7) . . ?
O7B N4 O7B 75.4(7) 4 . ?
O7B N4 O7B 75.4(7) 3 . ?
O7B N4 O7B 119.8(15) 2 . ?
S2 S1 O4A 153.3(14) 4 3 ?
S2 S1 S1 79.5(3) 4 3 ?
O4A S1 S1 85.8(14) 3 3 ?
S2 S1 S1 79.3(3) 4 4 ?
O4A S1 S1 78.7(14) 3 4 ?
S1 S1 S1 90.001(1) 3 4 ?
S2 S1 O4B 143.3(12) 4 . ?
O4A S1 O4B 14(2) 3 . ?
S1 S1 O4B 71.4(19) 3 . ?
S1 S1 O4B 78.9(10) 4 . ?
S2 S1 O3 69.6(4) 4 2 ?
O4A S1 O3 112.4(15) 3 2 ?
S1 S1 O3 141.7(3) 3 2 ?
S1 S1 O3 63.0(3) 4 2 ?
O4B S1 O3 124(2) . 2 ?
S2 S1 O3 69.8(4) 4 4 ?
O4A S1 O3 121.5(15) 3 4 ?
S1 S1 O3 61.1(3) 3 4 ?
S1 S1 O3 140.4(3) 4 4 ?
O4B S1 O3 112.4(19) . 4 ?
O3 S1 O3 123.6(3) 2 4 ?
S2 S1 S2 35.0(3) 4 . ?
O4A S1 S2 126.4(14) 3 . ?
S1 S1 S2 44.42(18) 3 . ?
S1 S1 S2 82.52(19) 4 . ?
O4B S1 S2 112.7(17) . . ?
O3 S1 S2 102.1(3) 2 . ?
O3 S1 S2 58.0(3) 4 . ?
S2 S1 S2 34.9(3) 4 2 ?
O4A S1 S2 121.4(14) 3 2 ?
S1 S1 S2 82.39(18) 3 2 ?
S1 S1 S2 44.33(18) 4 2 ?
O4B S1 S2 117.2(7) . 2 ?
O3 S1 S2 59.3(3) 2 2 ?
O3 S1 S2 101.7(3) 4 2 ?
S2 S1 S2 48.7(3) . 2 ?
S2 S1 O4B 130.5(16) 4 4 ?
O4A S1 O4B 23.6(16) 3 4 ?
S1 S1 O4B 80.3(7) 3 4 ?
S1 S1 O4B 56.0(15) 4 4 ?
O4B S1 O4B 23.8(8) . 4 ?
O3 S1 O4B 102.8(8) 2 4 ?
O3 S1 O4B 133.4(7) 4 4 ?
S2 S1 O4B 111.4(13) . 4 ?
S2 S1 O4B 97.8(16) 2 4 ?
S2 S1 O4A 125.6(10) 4 2 ?
O4A S1 O4A 38.3(18) 3 2 ?
S1 S1 O4A 48.0(10) 3 2 ?
S1 S1 O4A 86.8(11) 4 2 ?
O4B S1 O4A 24(2) . 2 ?
O3 S1 O4A 144.4(11) 2 2 ?
O3 S1 O4A 91.6(10) 4 2 ?
S2 S1 O4A 91.4(10) . 2 ?
S2 S1 O4A 112.3(11) 2 2 ?
O4B S1 O4A 41.8(11) 4 2 ?
S2 S1 O4B 124.1(11) 4 3 ?
O4A S1 O4B 34.4(15) 3 3 ?
S1 S1 O4B 52.1(5) 3 3 ?
S1 S1 O4B 75.2(15) 4 3 ?
O4B S1 O4B 20.4(12) . 3 ?
O3 S1 O4B 132.9(12) 2 3 ?
O3 S1 O4B 102.2(10) 4 3 ?
S2 S1 O4B 92.3(8) . 3 ?
S2 S1 O4B 104.3(15) 2 3 ?
O4B S1 O4B 31.5(13) 4 3 ?
O4A S1 O4B 11.9(17) 2 3 ?
N4 O7B O7B 52.3(3) . 3 ?
N4 O7B O7B 52.3(3) . 4 ?
O7B O7B O7B 89.998(3) 3 4 ?
O4B O4A O4B 69(6) 4 2 ?
O4B O4A O4B 12(4) 4 . ?
O4B O4A O4B 63(4) 2 . ?
O4B O4A O4A 19(6) 4 3 ?
O4B O4A O4A 83(2) 2 3 ?
O4B O4A O4A 21(2) . 3 ?
O4B O4A O4A 78(4) 4 4 ?
O4B O4A O4A 10(3) 2 4 ?
O4B O4A O4A 70(3) . 4 ?
O4A O4A O4A 90.003(13) 3 4 ?
O4B O4A O4B 42(6) 4 3 ?
O4B O4A O4B 29(3) 2 3 ?
O4B O4A O4B 34.1(13) . 3 ?
O4A O4A O4B 55(2) 3 3 ?
O4A O4A O4B 36(2) 4 3 ?
O4B O4A S1 109(7) 4 4 ?
O4B O4A S1 110(4) 2 4 ?
O4B O4A S1 101(3) . 4 ?
O4A O4A S1 92.5(19) 3 4 ?
O4A O4A S1 101.9(15) 4 4 ?
O4B O4A S1 105(3) 3 4 ?
O4B O4A O4A 35(5) 4 2 ?
O4B O4A O4A 39(2) 2 2 ?
O4B O4A O4A 25(3) . 2 ?
O4A O4A O4A 45.001(7) 3 2 ?
O4A O4A O4A 45.001(10) 4 2 ?
O4B O4A O4A 10(2) 3 2 ?
S1 O4A O4A 100.1(14) 4 2 ?
O4B O4A S1 101(7) 4 2 ?
O4B O4A S1 58(3) 2 2 ?
O4B O4A S1 89(3) . 2 ?
O4A O4A S1 99.0(12) 3 2 ?
O4A O4A S1 49.2(13) 4 2 ?
O4B O4A S1 67(2) 3 2 ?
S1 O4A S1 53.4(11) 4 2 ?
O4A O4A S1 69.4(16) 2 2 ?
O4B O4A S1 59(6) 4 . ?
O4B O4A S1 92(4) 2 . ?
O4B O4A S1 53(2) . . ?
O4A O4A S1 43.7(11) 3 . ?
O4A O4A S1 91.7(13) 4 . ?
O4B O4A S1 70(3) 3 . ?
S1 O4A S1 49.5(10) 4 . ?
O4A O4A S1 60.7(16) 2 . ?
S1 O4A S1 67.8(11) 2 . ?
O4A O4B O4B 79(9) 3 4 ?
O4A O4B O4B 162(7) 3 3 ?
O4B O4B O4B 90.00(3) 4 3 ?
O4A O4B O4A 151(8) 3 2 ?
O4B O4B O4A 121(6) 4 2 ?
O4B O4B O4A 32(6) 3 2 ?
O4A O4B O4B 122(9) 3 2 ?
O4B O4B O4B 44.999(17) 4 2 ?
O4B O4B O4B 44.999(9) 3 2 ?
O4A O4B O4B 76(6) 2 2 ?
O4A O4B O4A 81(5) 3 . ?
O4B O4B O4A 7(3) 4 . ?
O4B O4B O4A 86(3) 3 . ?
O4A O4B O4A 116(4) 2 . ?
O4B O4B O4A 41(3) 2 . ?
O4A O4B O4A 135(6) 3 4 ?
O4B O4B O4A 60(4) 4 4 ?
O4B O4B O4A 30(4) 3 4 ?
O4A O4B O4A 61(3) 2 4 ?
O4B O4B O4A 16(4) 2 4 ?
O4A O4B O4A 55.6(14) . 4 ?
O4A O4B S1 57(6) 3 . ?
O4B O4B S1 96(4) 4 . ?
O4B O4B S1 111(2) 3 . ?
O4A O4B S1 98(4) 2 . ?
O4B O4B S1 108.8(12) 2 . ?
O4A O4B S1 92(3) . . ?
O4A O4B S1 107(2) 4 . ?
O4A O4B S1 110(7) 3 3 ?
O4B O4B S1 108(3) 4 3 ?
O4B O4B S1 61(3) 3 3 ?
O4A O4B S1 47(3) 2 3 ?
O4B O4B S1 83(4) 2 3 ?
O4A O4B S1 102(3) . 3 ?
O4A O4B S1 71(3) 4 3 ?
S1 O4B S1 52.5(8) . 3 ?
O4A O4B S1 67(6) 3 4 ?
O4B O4B S1 48.6(14) 4 4 ?
O4B O4B S1 95(3) 3 4 ?
O4A O4B S1 108(4) 2 4 ?
O4B O4B S1 66(3) 2 4 ?
O4A O4B S1 44(2) . 4 ?
O4A O4B S1 71(2) 4 4 ?
S1 O4B S1 49.0(9) . 4 ?
S1 O4B S1 68.9(7) 3 4 ?
O4A O4B S1 109(7) 3 2 ?
O4B O4B S1 66(3) 4 2 ?
O4B O4B S1 53(2) 3 2 ?
O4A O4B S1 67(3) 2 2 ?
O4B O4B S1 44.0(13) 2 2 ?
O4A O4B S1 59(3) . 2 ?
O4A O4B S1 38.8(18) 4 2 ?
S1 O4B S1 67.9(8) . 2 ?
S1 O4B S1 43.8(6) 3 2 ?
S1 O4B S1 42.8(4) 4 2 ?
N1 Cu1 N1 109.45(10) . 12_676 ?
N1 Cu1 N1 109.5(2) . 2_475 ?
N1 Cu1 N1 109.45(10) 12_676 2_475 ?
N1 Cu1 N1 109.45(10) . 11_466 ?
N1 Cu1 N1 109.5(2) 12_676 11_466 ?
N1 Cu1 N1 109.45(10) 2_475 11_466 ?
N2 Cu2 N2 90.0(2) . 2_565 ?
N2 Cu2 N2 90.0(2) . 8_665 ?
N2 Cu2 N2 179.9(3) 2_565 8_665 ?
N2 Cu2 N2 179.9(3) . 7_455 ?
N2 Cu2 N2 90.0(2) 2_565 7_455 ?
N2 Cu2 N2 90.0(2) 8_665 7_455 ?
N2 Cu2 O1 89.96(13) . 2_565 ?
N2 Cu2 O1 90.04(12) 2_565 2_565 ?
N2 Cu2 O1 90.04(12) 8_665 2_565 ?
N2 Cu2 O1 89.96(12) 7_455 2_565 ?
N2 Cu2 O1 90.04(12) . . ?
N2 Cu2 O1 89.96(12) 2_565 . ?
N2 Cu2 O1 89.96(13) 8_665 . ?
N2 Cu2 O1 90.04(13) 7_455 . ?
O1 Cu2 O1 180.0 2_565 . ?
C10 C9 C8 120.6(4) . . ?
C1 C2 C3 120.0(4) . . ?
N1 C1 C2 124.1(4) . . ?
C5 N1 C1 115.2(4) . . ?
C5 N1 Cu1 119.9(3) . . ?
C1 N1 Cu1 124.5(3) . . ?
N2 C10 C9 123.0(4) . . ?
C6 N2 C10 117.2(4) . . ?
C6 N2 Cu2 121.6(3) . . ?
C10 N2 Cu2 121.2(3) . . ?
C6 C7 C8 119.5(5) . . ?
N1 C5 C4 124.3(5) . . ?
C5 C4 C3 121.0(5) . . ?
C4 C3 C2 115.3(4) . . ?
C4 C3 C8 122.5(4) . . ?
C2 C3 C8 122.2(4) . . ?
N2 C6 C7 123.3(5) . . ?
C9 C8 C7 116.3(4) . . ?
C9 C8 C3 122.3(4) . . ?
C7 C8 C3 121.5(4) . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.086

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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 1429132'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  S1     ..  O3      ..       1.54 Ang.  
RESPONSE: The dithionate anion is disordered around a 4-fold axis.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 Cu N4 O8 S2'
_chemical_formula_weight         572.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

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

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

_cell_length_a                   11.5095(5)
_cell_length_b                   11.5095(5)
_cell_length_c                   15.4286(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2043.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    924
_cell_measurement_theta_min      4.8040
_cell_measurement_theta_max      72.4380

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.982
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration 
overa multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.2273
_diffrn_reflns_number            3647
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.436
_diffrn_reflns_theta_max         73.835
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1023
_reflns_number_gt                817
_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 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;

_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0546P)²+6.3564P] 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         1023
_refine_ls_number_parameters     122
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1602
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.167
_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
C1 C 0.7112(5) 0.4012(6) 0.4024(3) 0.0656(17) Uani 1 1 d . . . . .
H1 H 0.7928 0.4017 0.4033 0.079 Uiso 1 1 calc R U . . .
C2 C 0.6527(5) 0.4669(6) 0.4644(3) 0.0684(18) Uani 1 1 d . . . . .
H2 H 0.6948 0.5118 0.5044 0.082 Uiso 1 1 calc R U . . .
C3 C 0.5329(5) 0.4661(5) 0.4669(3) 0.0456(12) Uani 1 1 d . . . . .
C4 C 0.4757(5) 0.3993(5) 0.4034(3) 0.0485(12) Uani 1 1 d . . . . .
H4 H 0.3942 0.3950 0.4022 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5412(5) 0.3409(5) 0.3437(3) 0.0511(12) Uani 1 1 d . . . . .
H5 H 0.5019 0.2996 0.3001 0.061 Uiso 1 1 calc R U . . .
N1 N 0.6591(4) 0.3385(4) 0.3430(2) 0.0424(9) Uani 1 1 d . . . . .
O1 O 0.6039(4) 0.1039(4) 0.2500 0.0561(13) Uani 1 2 d DS T P . .
O2 O 0.3815(14) 0.1603(14) 0.2017(8) 0.070(3) Uani 0.5 1 d . . P . .
O3 O 0.3994(19) 0.151(2) 0.1666(9) 0.127(8) Uani 0.5 1 d . . P . .
O4 O 0.237(10) 0.215(7) 0.0553(9) 0.099(17) Uani 0.25 1 d . . P . .
O6 O 0.276(3) 0.261(6) 0.3111(7) 0.063(5) Uani 0.25 1 d . U P . .
Cu1 Cu 0.7500 0.2500 0.2500 0.0422(4) Uani 1 4 d S T P . .
S1 S 0.3347(5) 0.2718(5) 0.1424(4) 0.0563(13) Uani 0.25 1 d . . P . .
S2 S 0.3095(5) 0.2587(10) 0.2234(3) 0.061(2) Uani 0.25 1 d . U P . .
H01 H 0.5292(10) 0.108(6) 0.242(5) 0.09(3) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.311(7) . ?
C1 C2 1.393(7) . ?
C2 C3 1.379(8) . ?
C3 C4 1.409(7) . ?
C3 C3 1.491(9) 9_666 ?
C4 C5 1.367(7) . ?
C5 N1 1.357(7) . ?
N1 Cu1 2.047(4) . ?
O1 Cu1 2.377(6) . ?
O2 O3 0.589(18) . ?
O2 S2 1.443(18) . ?
O2 S2 1.493(19) 4 ?
O2 S1 1.560(17) 4 ?
O2 S1 1.666(18) . ?
O3 S1 1.52(2) 4 ?
O3 S1 1.62(2) . ?
O3 S2 1.834(19) . ?
O3 S2 1.89(2) 4 ?
O4 O4 0.61(6) 3 ?
O4 O4 0.61(6) 4 ?
O4 O4 0.86(8) 2 ?
O4 S1 1.52(7) 4 ?
O4 S1 1.58(7) 2 ?
O4 S1 1.87(5) . ?
O4 S1 1.93(6) 3 ?
O6 O6 0.46(3) 4 ?
O6 O6 0.46(3) 3 ?
O6 O6 0.65(5) 2 ?
O6 S2 1.407(15) . ?
O6 S2 1.52(3) 3 ?
O6 S2 1.59(3) 4 ?
O6 S2 1.687(17) 2 ?
Cu1 N1 2.047(4) 8_665 ?
Cu1 N1 2.047(4) 7_545 ?
Cu1 N1 2.047(4) 2_655 ?
Cu1 O1 2.377(6) 2_655 ?
S1 S2 1.292(8) . ?
S1 S1 1.423(8) 3 ?
S1 S1 1.423(8) 4 ?
S1 O4 1.52(7) 3 ?
S1 O3 1.52(2) 3 ?
S1 O2 1.560(17) 3 ?
S1 O4 1.58(7) 2 ?
S1 S2 1.705(10) 3 ?
S1 S2 1.790(9) 4 ?
S2 S2 0.979(9) 3 ?
S2 S2 0.979(9) 4 ?
S2 S2 1.385(12) 2 ?
S2 O2 1.493(19) 3 ?
S2 O6 1.52(3) 4 ?
S2 O6 1.59(3) 3 ?
S2 O6 1.687(17) 2 ?
S2 S1 1.705(10) 4 ?
S2 S1 1.790(9) 3 ?

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
N1 C1 C2 123.9(5) . . ?
C3 C2 C1 119.9(5) . . ?
C2 C3 C4 116.8(4) . . ?
C2 C3 C3 121.6(6) . 9_666 ?
C4 C3 C3 121.6(6) . 9_666 ?
C5 C4 C3 118.6(5) . . ?
N1 C5 C4 124.6(5) . . ?
C1 N1 C5 116.1(4) . . ?
C1 N1 Cu1 122.0(4) . . ?
C5 N1 Cu1 121.8(3) . . ?
O3 O2 S2 123(4) . . ?
O3 O2 S2 125(4) . 4 ?
S2 O2 S2 38.9(6) . 4 ?
O3 O2 S1 75(3) . 4 ?
S2 O2 S1 69.1(8) . 4 ?
S2 O2 S1 50.0(6) 4 4 ?
O3 O2 S1 75(4) . . ?
S2 O2 S1 48.5(6) . . ?
S2 O2 S1 68.8(8) 4 . ?
S1 O2 S1 52.2(6) 4 . ?
O2 O3 S1 83(4) . 4 ?
O2 O3 S1 84(4) . . ?
S1 O3 S1 53.8(8) 4 . ?
O2 O3 S2 41(3) . . ?
S1 O3 S2 60.2(7) 4 . ?
S1 O3 S2 43.4(6) . . ?
O2 O3 S2 40(3) . 4 ?
S1 O3 S2 42.7(6) 4 4 ?
S1 O3 S2 60.7(7) . 4 ?
S2 O3 S2 30.4(4) . 4 ?
O4 O4 O4 90.00(3) 3 4 ?
O4 O4 O4 45.002(6) 3 2 ?
O4 O4 O4 45.00(2) 4 2 ?
O4 O4 S1 85(10) 3 4 ?
O4 O4 S1 117(2) 4 4 ?
O4 O4 S1 105(7) 2 4 ?
O4 O4 S1 116(4) 3 2 ?
O4 O4 S1 73(10) 4 2 ?
O4 O4 S1 96(10) 2 2 ?
S1 O4 S1 54.7(6) 4 2 ?
O4 O4 S1 46.1(5) 3 . ?
O4 O4 S1 86(9) 4 . ?
O4 O4 S1 57(7) 2 . ?
S1 O4 S1 48.3(16) 4 . ?
S1 O4 S1 70.7(7) 2 . ?
O4 O4 S1 76(10) 3 3 ?
O4 O4 S1 48(3) 4 3 ?
O4 O4 S1 49(7) 2 3 ?
S1 O4 S1 70.4(9) 4 3 ?
S1 O4 S1 46.6(18) 2 3 ?
S1 O4 S1 44.0(6) . 3 ?
O6 O6 O6 90.01(5) 4 3 ?
O6 O6 O6 45.003(6) 4 2 ?
O6 O6 O6 45.00(5) 3 2 ?
O6 O6 S2 95(6) 4 . ?
O6 O6 S2 105(3) 3 . ?
O6 O6 S2 104(2) 2 . ?
O6 O6 S2 104(3) 4 3 ?
O6 O6 S2 68(5) 3 3 ?
O6 O6 S2 84(6) 2 3 ?
S2 O6 S2 38.9(7) . 3 ?
O6 O6 S2 59(3) 4 4 ?
O6 O6 S2 94(5) 3 4 ?
O6 O6 S2 72(6) 2 4 ?
S2 O6 S2 37.5(8) . 4 ?
S2 O6 S2 52.9(6) 3 4 ?
O6 O6 S2 70(5) 4 2 ?
O6 O6 S2 61(3) 3 2 ?
O6 O6 S2 53.9(15) 2 2 ?
S2 O6 S2 52.2(6) . 2 ?
S2 O6 S2 35.1(5) 3 2 ?
S2 O6 S2 34.6(4) 4 2 ?
N1 Cu1 N1 89.0(2) . 8_665 ?
N1 Cu1 N1 178.9(3) . 7_545 ?
N1 Cu1 N1 91.0(2) 8_665 7_545 ?
N1 Cu1 N1 91.0(2) . 2_655 ?
N1 Cu1 N1 178.9(3) 8_665 2_655 ?
N1 Cu1 N1 89.0(2) 7_545 2_655 ?
N1 Cu1 O1 89.46(13) . . ?
N1 Cu1 O1 90.54(13) 8_665 . ?
N1 Cu1 O1 89.46(13) 7_545 . ?
N1 Cu1 O1 90.54(13) 2_655 . ?
N1 Cu1 O1 90.54(13) . 2_655 ?
N1 Cu1 O1 89.46(13) 8_665 2_655 ?
N1 Cu1 O1 90.54(13) 7_545 2_655 ?
N1 Cu1 O1 89.46(13) 2_655 2_655 ?
O1 Cu1 O1 180.00(15) . 2_655 ?
S2 S1 S1 82.3(4) . 3 ?
S2 S1 S1 77.6(5) . 4 ?
S1 S1 S1 90.0 3 4 ?
S2 S1 O4 138(4) . 3 ?
S1 S1 O4 79.1(10) 3 3 ?
S1 S1 O4 65(5) 4 3 ?
S2 S1 O3 84.2(8) . 3 ?
S1 S1 O3 66.5(10) 3 3 ?
S1 S1 O3 152.1(9) 4 3 ?
O4 S1 O3 121(4) 3 3 ?
S2 S1 O2 62.3(7) . 3 ?
S1 S1 O2 67.7(7) 3 3 ?
S1 S1 O2 135.7(5) 4 3 ?
O4 S1 O2 139(3) 3 3 ?
O3 S1 O2 22.0(7) 3 3 ?
S2 S1 O4 136(4) . 2 ?
S1 S1 O4 60(5) 3 2 ?
S1 S1 O4 79.6(12) 4 2 ?
O4 S1 O4 23(2) 3 2 ?
O3 S1 O4 100(3) 3 2 ?
O2 S1 O4 116(4) 3 2 ?
S2 S1 O3 77.3(7) . . ?
S1 S1 O3 146.3(9) 3 . ?
S1 S1 O3 59.7(10) 4 . ?
O4 S1 O3 99(3) 3 . ?
O3 S1 O3 136.1(9) 3 . ?
O2 S1 O3 122.7(10) 3 . ?
O4 S1 O3 121(4) 2 . ?
S2 S1 O2 56.7(6) . . ?
S1 S1 O2 132.1(5) 3 . ?
S1 S1 O2 60.1(6) 4 . ?
O4 S1 O2 114(4) 3 . ?
O3 S1 O2 125.0(11) 3 . ?
O2 S1 O2 106.8(7) 3 . ?
O4 S1 O2 135(3) 2 . ?
O3 S1 O2 20.6(6) . . ?
S2 S1 S2 34.8(4) . 3 ?
S1 S1 S2 47.7(3) 3 3 ?
S1 S1 S2 84.2(3) 4 3 ?
O4 S1 S2 119(2) 3 3 ?
O3 S1 S2 69.0(7) 3 3 ?
O2 S1 S2 52.2(6) 3 3 ?
O4 S1 S2 106(4) 2 3 ?
O3 S1 S2 109.8(7) . 3 ?
O2 S1 S2 89.8(6) . 3 ?
S2 S1 S2 32.2(4) . 4 ?
S1 S1 S2 81.1(3) 3 4 ?
S1 S1 S2 45.7(2) 4 4 ?
O4 S1 S2 107(5) 3 4 ?
O3 S1 S2 112.6(7) 3 4 ?
O2 S1 S2 91.8(6) 3 4 ?
O4 S1 S2 113.0(19) 2 4 ?
O3 S1 S2 67.4(8) . 4 ?
O2 S1 S2 51.0(6) . 4 ?
S2 S1 S2 46.6(4) 3 4 ?
S2 S1 O4 121.2(15) . . ?
S1 S1 O4 70(4) 3 . ?
S1 S1 O4 52.6(16) 4 . ?
O4 S1 O4 17(2) 3 . ?
O3 S1 O4 125(4) 3 . ?
O2 S1 O4 137(4) 3 . ?
O4 S1 O4 27(4) 2 . ?
O3 S1 O4 98(4) . . ?
O2 S1 O4 109(3) . . ?
S2 S1 O4 104(3) 3 . ?
S2 S1 O4 91.4(8) 4 . ?
S2 S2 S2 90.003(1) 3 4 ?
S2 S2 S1 96.3(6) 3 . ?
S2 S2 S1 103.1(6) 4 . ?
S2 S2 S2 45.001(3) 3 2 ?
S2 S2 S2 45.001(1) 4 2 ?
S1 S2 S2 103.8(4) . 2 ?
S2 S2 O6 77(3) 3 . ?
S2 S2 O6 81.4(19) 4 . ?
S1 S2 O6 172(3) . . ?
S2 S2 O6 74.4(10) 2 . ?
S2 S2 O2 158.3(11) 3 . ?
S2 S2 O2 73.3(13) 4 . ?
S1 S2 O2 74.8(7) . . ?
S2 S2 O2 117.0(13) 2 . ?
O6 S2 O2 113(3) . . ?
S2 S2 O2 67.8(12) 3 3 ?
S2 S2 O2 153.9(11) 4 3 ?
S1 S2 O2 67.7(7) . 3 ?
S2 S2 O2 111.6(12) 2 3 ?
O6 S2 O2 105(3) . 3 ?
O2 S2 O2 123.9(6) . 3 ?
S2 S2 O6 82.0(16) 3 4 ?
S2 S2 O6 64(2) 4 4 ?
S1 S2 O6 167(2) . 4 ?
S2 S2 O6 66(2) 2 4 ?
O6 S2 O6 17.5(15) . 4 ?
O2 S2 O6 102.2(13) . 4 ?
O2 S2 O6 122.3(14) 3 4 ?
S2 S2 O6 61.1(12) 3 3 ?
S2 S2 O6 78(2) 4 3 ?
S1 S2 O6 157.4(13) . 3 ?
S2 S2 O6 61(2) 2 3 ?
O6 S2 O6 16.1(12) . 3 ?
O2 S2 O6 126.0(11) . 3 ?
O2 S2 O6 101.1(17) 3 3 ?
O6 S2 O6 23.9(16) 4 3 ?
S2 S2 O6 67(2) 3 2 ?
S2 S2 O6 62.9(17) 4 2 ?
S1 S2 O6 157.2(10) . 2 ?
S2 S2 O6 53.4(8) 2 2 ?
O6 S2 O6 21.8(16) . 2 ?
O2 S2 O6 115(3) . 2 ?
O2 S2 O6 116(3) 3 2 ?
O6 S2 O6 15.3(10) 4 2 ?
O6 S2 O6 15.7(11) 3 2 ?
S2 S2 S1 99.9(5) 3 4 ?
S2 S2 S1 48.9(5) 4 4 ?
S1 S2 S1 54.6(4) . 4 ?
S2 S2 S1 69.9(6) 2 4 ?
O6 S2 S1 130.2(19) . 4 ?
O2 S2 S1 58.7(7) . 4 ?
O2 S2 S1 119.4(7) 3 4 ?
O6 S2 S1 113.2(19) 4 4 ?
O6 S2 S1 125(2) 3 4 ?
O6 S2 S1 110.8(16) 2 4 ?
S2 S2 S1 44.7(3) 3 3 ?
S2 S2 S1 94.6(5) 4 3 ?
S1 S2 S1 52.0(4) . 3 ?
S2 S2 S1 63.5(5) 2 3 ?
O6 S2 S1 121(2) . 3 ?
O2 S2 S1 121.4(7) . 3 ?
O2 S2 S1 60.2(7) 3 3 ?
O6 S2 S1 124(2) 4 3 ?
O6 S2 S1 105.5(14) 3 3 ?
O6 S2 S1 108.7(19) 2 3 ?
S1 S2 S1 70.3(4) 4 3 ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.068



