# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1857614'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2018-12-13 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         'C17 H26 Cl Cu2 N2 O8 S2, Cl O4, 2(H2O)'
_chemical_formula_sum            'C17 H26 Cl2 Cu2 N2 O14 S2'
_chemical_formula_weight         748.55

# start Validation Reply Form
_vrf_PLAT415_shelx               
;
PROBLEM: Short Inter D-H..H-X       H4       ..H10B             1.87 Ang.  
RESPONSE: H4 on C4 was fixed at calculated position and not identified from fourier map
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   8.6838(8)
_cell_length_b                   33.813(3)
_cell_length_c                   9.7383(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.186(5)
_cell_angle_gamma                90
_cell_volume                     2772.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14501
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.425
_cell_measurement_theta_min      2.883
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            14501
_diffrn_reflns_point_group_measured_fraction_full 0.759
_diffrn_reflns_point_group_measured_fraction_max 0.727
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.425
_diffrn_reflns_theta_min         2.883
_diffrn_ambient_temperature      297.17
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.457
_reflns_Friedel_fraction_full    0.518
_reflns_Friedel_fraction_max     0.457
_reflns_number_gt                4434
_reflns_number_total             5061
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 1230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.074(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5061
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0897P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1326
_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, All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O2-H2
 0.9 with sigma of 0.02
 O4-H4
 0.85 with sigma of 0.01
 C16-H4
 1.887966 with sigma of 0.02
 Cu2-H4
 3.090636 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) = Uanis(O6) = Uanis(O7) = Uanis(O8)
Uanis(O5) = Uanis(O6) = Uanis(O8) = Uanis(O7)
4.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H4,H2WA,H2WB)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C12(H12A,H12B), C10(H10A,H10B), C16(H16A,H16B), C9(H9A,H9B),
 C14(H14A,H14B), C11(H11A,H11B), C13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C5(H5), C3(H3)
4.d Tetrahedral OH refined with riding coordinates:
 O3(H3A)
4.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O11 O 1.1294(7) 0.9171(2) 0.5387(9) 0.0770(19) Uani 1 1 d . . . . .
O10 O 0.9113(9) 0.9543(2) 0.4236(9) 0.083(2) Uani 1 1 d . . . . .
O12 O 0.9517(15) 0.9379(3) 0.6596(11) 0.114(3) Uani 1 1 d . . . . .
O9 O 0.8765(12) 0.8898(3) 0.4905(14) 0.123(4) Uani 1 1 d . . . . .
O8 O 0.892(2) 0.8042(5) 0.678(3) 0.208(5) Uani 1 1 d . . . . .
O7 O 1.0079(19) 0.7537(5) 0.818(3) 0.208(5) Uani 1 1 d . . . . .
O1W O 0.4810(9) 0.8373(3) 1.1422(9) 0.093(3) Uani 1 1 d . . . . .
H1WA H 0.4214 0.8425 1.1972 0.140 Uiso 1 1 d G . . . .
H1WB H 0.4174 0.8303 1.0650 0.140 Uiso 1 1 d G . . . .
Cu1 Cu 0.30517(8) 0.86632(2) 0.73775(8) 0.03820(19) Uani 1 1 d . . . . .
Cu2 Cu 0.12107(8) 0.89998(2) 0.92675(8) 0.03872(19) Uani 1 1 d D . . . .
S1 S 0.2607(2) 0.81644(6) 0.5689(2) 0.0509(4) Uani 1 1 d . . . . .
S2 S -0.1343(2) 0.89026(6) 0.9615(2) 0.0531(4) Uani 1 1 d . . . . .
Cl1 Cl 0.8625(3) 0.76961(6) 0.7484(3) 0.0681(6) Uani 1 1 d . . . . .
O1 O 0.3154(5) 0.91241(13) 0.8637(5) 0.0366(8) Uani 1 1 d . . . . .
N1 N 0.4769(6) 0.88605(15) 0.6645(5) 0.0375(10) Uani 1 1 d . . . . .
N2 N 0.1250(6) 0.95104(16) 1.0135(6) 0.0380(11) Uani 1 1 d . . . . .
C15 C -0.0840(11) 0.8591(3) 1.1228(11) 0.068(2) Uani 1 1 d . . . . .
H15A H -0.0801 0.8756 1.2051 0.082 Uiso 1 1 calc R . . . .
H15B H -0.1671 0.8396 1.1178 0.082 Uiso 1 1 calc R . . . .
O2 O 0.1434(6) 0.85352(14) 0.8276(6) 0.0455(11) Uani 1 1 d D . . . .
C2 C 0.4756(6) 0.95334(17) 0.7552(6) 0.0336(11) Uani 1 1 d . . . . .
C1 C 0.3660(6) 0.94782(17) 0.8389(6) 0.0318(11) Uani 1 1 d . . . . .
C8 C 0.2034(7) 0.98127(18) 0.9887(7) 0.0380(12) Uani 1 1 d . . . . .
H8 H 0.1879 1.0048 1.0326 0.046 Uiso 1 1 calc R . . . .
O4 O 0.1921(6) 0.86729(16) 1.1462(6) 0.0529(12) Uani 1 1 d D . . . .
C7 C 0.5304(7) 0.92095(19) 0.6803(7) 0.0381(12) Uani 1 1 d . . . . .
H7 H 0.6142 0.9266 0.6396 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4740(7) 1.02487(17) 0.7882(7) 0.0378(12) Uani 1 1 d . . . . .
C5 C 0.3679(7) 1.01925(17) 0.8718(6) 0.0363(12) Uani 1 1 d . . . . .
H5 H 0.3315 1.0413 0.9117 0.044 Uiso 1 1 calc R . . . .
C6 C 0.3134(7) 0.98215(17) 0.8988(6) 0.0336(11) Uani 1 1 d . . . . .
C12 C -0.1419(9) 0.9401(3) 1.0320(11) 0.063(2) Uani 1 1 d . . . . .
H12A H -0.1874 0.9579 0.9549 0.076 Uiso 1 1 calc R . . . .
H12B H -0.2106 0.9400 1.0970 0.076 Uiso 1 1 calc R . . . .
C3 C 0.5289(7) 0.99171(18) 0.7342(6) 0.0376(12) Uani 1 1 d . . . . .
H3 H 0.6044 0.9947 0.6817 0.045 Uiso 1 1 calc R . . . .
C10 C 0.4014(11) 0.8362(2) 0.4788(9) 0.0585(19) Uani 1 1 d . . . . .
H10A H 0.4429 0.8148 0.4321 0.070 Uiso 1 1 calc R . . . .
H10B H 0.3473 0.8545 0.4063 0.070 Uiso 1 1 calc R . . . .
C16 C 0.0681(11) 0.8388(3) 1.1403(10) 0.065(2) Uani 1 1 d D . . . .
H16A H 0.0905 0.8233 1.2269 0.078 Uiso 1 1 calc R . . . .
H16B H 0.0632 0.8209 1.0615 0.078 Uiso 1 1 calc R . . . .
O3 O 0.4932(8) 0.81389(19) 0.8698(7) 0.0670(15) Uani 1 1 d . . . . .
H3A H 0.5767 0.8127 0.8450 0.101 Uiso 1 1 calc R . . . .
O5 O 0.7533(19) 0.7501(5) 0.657(3) 0.208(5) Uani 1 1 d . . . . .
C9 C 0.5397(9) 0.8575(2) 0.5789(9) 0.0507(16) Uani 1 1 d . . . . .
H9A H 0.6069 0.8385 0.6402 0.061 Uiso 1 1 calc R . . . .
H9B H 0.6033 0.8711 0.5245 0.061 Uiso 1 1 calc R . . . .
C14 C 0.4009(13) 0.7779(3) 0.8253(12) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.3028 0.7791 0.8559 0.083 Uiso 1 1 calc R . . . .
H14B H 0.4608 0.7551 0.8700 0.083 Uiso 1 1 calc R . . . .
C11 C 0.0206(9) 0.9549(2) 1.1085(8) 0.0471(15) Uani 1 1 d . . . . .
H11A H 0.0143 0.9824 1.1353 0.057 Uiso 1 1 calc R . . . .
H11B H 0.0612 0.9396 1.1938 0.057 Uiso 1 1 calc R . . . .
C17 C 0.5223(9) 1.0664(2) 0.7534(9) 0.0533(17) Uani 1 1 d . . . . .
H17A H 0.4588 1.0856 0.7872 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.5061 1.0691 0.6527 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.6324 1.0707 0.7985 0.080 Uiso 1 1 calc GR . . . .
C13 C 0.3626(13) 0.7731(2) 0.6634(10) 0.063(2) Uani 1 1 d . . . . .
H13A H 0.2960 0.7499 0.6365 0.075 Uiso 1 1 calc R . . . .
H13B H 0.4606 0.7687 0.6347 0.075 Uiso 1 1 calc R . . . .
O6 O 0.8066(18) 0.7953(5) 0.846(3) 0.208(5) Uani 1 1 d . . . . .
Cl2 Cl 0.96596(19) 0.92450(5) 0.52595(19) 0.0508(4) Uani 1 1 d . . . . .
O2W O -0.2525(12) 0.8149(3) 1.3573(11) 0.097(2) Uani 1 1 d . . . . .
H4 H 0.2397 0.8704 1.2332 0.145 Uiso 1 1 d DG . . . .
H2WA H -0.3333 0.8229 1.2952 0.145 Uiso 1 1 d G . . . .
H2WB H -0.2123 0.8359 1.3995 0.145 Uiso 1 1 d G . . . .
H2 H 0.052(6) 0.845(2) 0.774(8) 0.05(2) 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
O11 Cl2 1.416(6) . ?
O10 Cl2 1.415(7) . ?
O12 Cl2 1.412(10) . ?
O9 Cl2 1.402(8) . ?
O8 Cl1 1.41(2) . ?
O7 Cl1 1.387(16) . ?
Cu1 Cu2 2.9464(10) . ?
Cu1 S1 2.3205(19) . ?
Cu1 O1 1.972(4) . ?
Cu1 N1 1.924(5) . ?
Cu1 O2 1.878(5) . ?
Cu2 S2 2.3473(19) . ?
Cu2 O1 1.977(4) . ?
Cu2 N2 1.919(5) . ?
Cu2 O2 1.879(5) . ?
Cu2 O4 2.350(6) . ?
S1 C10 1.798(9) . ?
S1 C13 1.838(9) . ?
S2 C15 1.852(10) . ?
S2 C12 1.826(9) . ?
Cl1 O5 1.308(17) . ?
Cl1 O6 1.46(2) . ?
O1 C1 1.318(7) . ?
N1 C7 1.264(8) . ?
N1 C9 1.465(9) . ?
N2 C8 1.283(9) . ?
N2 C11 1.452(8) . ?
C15 C16 1.460(15) . ?
C2 C1 1.409(8) . ?
C2 C7 1.459(8) . ?
C2 C3 1.409(8) . ?
C1 C6 1.423(8) . ?
C8 C6 1.446(8) . ?
O4 C16 1.436(10) . ?
C4 C5 1.385(9) . ?
C4 C3 1.372(9) . ?
C4 C17 1.528(9) . ?
C5 C6 1.388(8) . ?
C12 C11 1.511(11) . ?
C10 C9 1.529(12) . ?
O3 C14 1.463(12) . ?
C14 C13 1.539(15) . ?

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 Cu1 Cu2 134.58(6) . . ?
O1 Cu1 Cu2 41.81(13) . . ?
O1 Cu1 S1 171.66(14) . . ?
N1 Cu1 Cu2 133.34(15) . . ?
N1 Cu1 S1 89.92(16) . . ?
N1 Cu1 O1 92.1(2) . . ?
O2 Cu1 Cu2 38.36(14) . . ?
O2 Cu1 S1 98.58(15) . . ?
O2 Cu1 O1 79.46(19) . . ?
O2 Cu1 N1 171.5(2) . . ?
S2 Cu2 Cu1 135.44(6) . . ?
S2 Cu2 O4 81.36(15) . . ?
O1 Cu2 Cu1 41.67(13) . . ?
O1 Cu2 S2 169.43(15) . . ?
O1 Cu2 O4 109.19(19) . . ?
N2 Cu2 Cu1 131.98(16) . . ?
N2 Cu2 S2 88.75(16) . . ?
N2 Cu2 O1 91.2(2) . . ?
N2 Cu2 O4 92.9(2) . . ?
O2 Cu2 Cu1 38.34(14) . . ?
O2 Cu2 S2 100.21(15) . . ?
O2 Cu2 O1 79.31(19) . . ?
O2 Cu2 N2 170.3(2) . . ?
O2 Cu2 O4 92.1(2) . . ?
O4 Cu2 Cu1 108.94(15) . . ?
C10 S1 Cu1 93.5(3) . . ?
C10 S1 C13 103.8(5) . . ?
C13 S1 Cu1 104.4(3) . . ?
C15 S2 Cu2 99.6(3) . . ?
C12 S2 Cu2 92.7(3) . . ?
C12 S2 C15 103.2(5) . . ?
O8 Cl1 O6 87.2(12) . . ?
O7 Cl1 O8 108.0(11) . . ?
O7 Cl1 O6 108.5(12) . . ?
O5 Cl1 O8 106.1(12) . . ?
O5 Cl1 O7 124.0(10) . . ?
O5 Cl1 O6 116.3(11) . . ?
Cu1 O1 Cu2 96.52(19) . . ?
C1 O1 Cu1 124.8(4) . . ?
C1 O1 Cu2 126.7(4) . . ?
C7 N1 Cu1 125.0(4) . . ?
C7 N1 C9 120.5(6) . . ?
C9 N1 Cu1 114.4(4) . . ?
C8 N2 Cu2 125.9(4) . . ?
C8 N2 C11 119.4(6) . . ?
C11 N2 Cu2 114.6(4) . . ?
C16 C15 S2 112.7(6) . . ?
Cu2 O2 Cu1 103.3(2) . . ?
C1 C2 C7 122.6(5) . . ?
C1 C2 C3 119.9(5) . . ?
C3 C2 C7 117.4(6) . . ?
O1 C1 C2 121.9(5) . . ?
O1 C1 C6 120.7(5) . . ?
C2 C1 C6 117.3(5) . . ?
N2 C8 C6 126.2(6) . . ?
C16 O4 Cu2 104.6(5) . . ?
N1 C7 C2 127.4(6) . . ?
C5 C4 C17 121.0(6) . . ?
C3 C4 C5 117.2(6) . . ?
C3 C4 C17 121.8(6) . . ?
C4 C5 C6 122.8(6) . . ?
C1 C6 C8 123.8(5) . . ?
C5 C6 C1 120.1(6) . . ?
C5 C6 C8 116.0(6) . . ?
C11 C12 S2 112.2(5) . . ?
C4 C3 C2 122.6(6) . . ?
C9 C10 S1 112.6(6) . . ?
O4 C16 C15 109.7(7) . . ?
N1 C9 C10 109.3(6) . . ?
O3 C14 C13 110.9(8) . . ?
N2 C11 C12 108.0(6) . . ?
C14 C13 S1 112.7(6) . . ?
O11 Cl2 O10 110.1(5) . . ?
O12 Cl2 O11 106.8(6) . . ?
O12 Cl2 O10 109.3(6) . . ?
O9 Cl2 O11 110.9(6) . . ?
O9 Cl2 O10 110.6(6) . . ?
O9 Cl2 O12 109.1(8) . . ?

_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_Complex2a
_database_code_depnum_ccdc_archive 'CCDC 1857615'
_audit_update_record             
;
2018-09-17 deposited with the CCDC.
2018-12-13 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         'C23 H24 Cl2 Cu2 N2 O11 S2'
_chemical_formula_sum            'C23 H24 Cl2 Cu2 N2 O11 S2'
_chemical_formula_weight         766.56

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'
Cl Cl 0.1484 0.1585 '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'

_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                   8.637(3)
_cell_length_b                   12.523(4)
_cell_length_c                   13.642(6)
_cell_angle_alpha                77.99(2)
_cell_angle_beta                 89.17(3)
_cell_angle_gamma                78.25(2)
_cell_volume                     1412.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    16409
_cell_measurement_theta_min      2.815
_cell_measurement_theta_max      25.095

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.905
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16409
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.815
_diffrn_reflns_theta_max         25.095
_diffrn_reflns_theta_full        25.095
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4994
_reflns_number_gt                4337
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0434P)²+0.5609P] 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         4994
_refine_ls_number_parameters     413
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.006
_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
Cu1 Cu 0.42216(4) 0.28759(2) 0.19043(2) 0.03235(10) Uani 1 1 d . . . . .
Cu2 Cu 0.61382(4) 0.21870(2) 0.37904(2) 0.03338(10) Uani 1 1 d . . . . .
Cl2 Cl 0.17060(8) 0.35466(6) 0.39466(5) 0.04105(16) Uani 1 1 d . . . . .
Cl1 Cl 0.75742(8) 0.14321(6) 0.06679(5) 0.04319(16) Uani 1 1 d . . . . .
S1 S 0.23520(8) 0.22170(6) 0.11868(5) 0.04120(17) Uani 1 1 d . . . . .
S2 S 0.64135(8) 0.07026(6) 0.50968(5) 0.04294(17) Uani 1 1 d . . . . .
O1 O 0.5444(2) 0.35007(14) 0.27404(13) 0.0342(4) Uani 1 1 d . . . . .
O2 O 0.5118(2) 0.15557(15) 0.28685(14) 0.0394(4) Uani 1 1 d D . . . .
O4 O 0.6292(3) 0.23823(17) 0.06315(17) 0.0600(6) Uani 1 1 d . . . . .
N2 N 0.6934(2) 0.30016(17) 0.46771(14) 0.0306(4) Uani 1 1 d . . . . .
N1 N 0.3475(2) 0.43094(17) 0.10015(14) 0.0294(4) Uani 1 1 d . . . . .
O11 O 0.8755(3) 0.1832(2) 0.31662(18) 0.0614(6) Uani 1 1 d . . . . .
H11A H 0.8954 0.1480 0.2627 0.074 Uiso 1 1 calc R U . . .
H11B H 0.9573 0.2045 0.3463 0.074 Uiso 1 1 calc R U . . .
O3 O 0.7154(3) 0.04771(18) 0.1298(2) 0.0724(7) Uani 1 1 d . . . . .
O7 O 0.3114(3) 0.2967(2) 0.45211(19) 0.0782(8) Uani 1 1 d . . . . .
C2 C 0.6171(3) 0.4837(2) 0.35459(18) 0.0309(5) Uani 1 1 d . . . . .
C1 C 0.5415(3) 0.45538(19) 0.27566(17) 0.0284(5) Uani 1 1 d . . . . .
C6 C 0.4645(3) 0.5417(2) 0.19756(18) 0.0306(5) Uani 1 1 d . . . . .
C17 C 0.2506(3) 0.4318(2) 0.01551(17) 0.0299(5) Uani 1 1 d . . . . .
C10 C 0.7685(3) 0.2355(2) 0.56021(18) 0.0342(5) Uani 1 1 d . . . . .
C3 C 0.6272(3) 0.5962(2) 0.34747(19) 0.0373(6) Uani 1 1 d . . . . .
H4 H 0.6797 0.6144 0.3987 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1936(3) 0.3347(2) 0.01418(18) 0.0329(5) Uani 1 1 d . . . . .
C4 C 0.5625(3) 0.6801(2) 0.2678(2) 0.0373(6) Uani 1 1 d . . . . .
O6 O 0.8928(3) 0.1668(3) 0.1097(2) 0.0843(8) Uani 1 1 d . . . . .
C9 C 0.3719(3) 0.5246(2) 0.11688(18) 0.0322(5) Uani 1 1 d . . . . .
H10 H 0.3240 0.5886 0.0713 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6865(3) 0.4068(2) 0.44453(18) 0.0342(5) Uani 1 1 d . . . . .
H9 H 0.7312 0.4372 0.4911 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4777(3) 0.6518(2) 0.19572(19) 0.0366(6) Uani 1 1 d . . . . .
H6 H 0.4272 0.7080 0.1438 0.044 Uiso 1 1 calc R U . . .
C22 C 0.2132(3) 0.5214(2) -0.06527(19) 0.0375(6) Uani 1 1 d . . . . .
H23 H 0.2510 0.5860 -0.0662 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7556(3) 0.1241(2) 0.58657(19) 0.0373(6) Uani 1 1 d . . . . .
C19 C 0.0993(3) 0.3295(2) -0.0653(2) 0.0414(6) Uani 1 1 d . . . . .
H20 H 0.0606 0.2654 -0.0653 0.050 Uiso 1 1 calc R U . . .
O5 O 0.7886(4) 0.1269(3) -0.0312(2) 0.0991(10) Uani 1 1 d . . . . .
C20 C 0.0632(3) 0.4196(3) -0.1441(2) 0.0471(7) Uani 1 1 d . . . . .
H21 H 0.0002 0.4163 -0.1977 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1198(3) 0.5148(2) -0.1441(2) 0.0436(6) Uani 1 1 d . . . . .
H22 H 0.0948 0.5753 -0.1979 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8238(4) 0.0568(3) 0.6755(2) 0.0503(7) Uani 1 1 d . . . . .
H13 H 0.8127 -0.0170 0.6928 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5840(4) 0.7990(2) 0.2594(2) 0.0525(7) Uani 1 1 d . . . . .
H8A H 0.6672 0.8127 0.2140 0.079 Uiso 1 1 calc R U . . .
H8B H 0.6112 0.8094 0.3243 0.079 Uiso 1 1 calc R U . . .
H8C H 0.4873 0.8500 0.2346 0.079 Uiso 1 1 calc R U . . .
C13 C 0.9072(4) 0.0981(3) 0.7379(2) 0.0576(8) Uani 1 1 d . . . . .
H14 H 0.9532 0.0529 0.7975 0.069 Uiso 1 1 calc R U . . .
C15 C 0.8538(4) 0.2761(3) 0.6242(2) 0.0527(8) Uani 1 1 d . . . . .
H16 H 0.8649 0.3500 0.6082 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3215(5) 0.1072(3) 0.0622(3) 0.0676(10) Uani 1 1 d . . . . .
H24A H 0.2400 0.0848 0.0290 0.101 Uiso 1 1 calc R U . . .
H24B H 0.3733 0.0457 0.1132 0.101 Uiso 1 1 calc R U . . .
H24C H 0.3973 0.1297 0.0143 0.101 Uiso 1 1 calc R U . . .
C16 C 0.7848(4) -0.0374(3) 0.4702(3) 0.0676(10) Uani 1 1 d . . . . .
H17A H 0.8663 -0.0052 0.4344 0.101 Uiso 1 1 calc R U . . .
H17B H 0.7338 -0.0724 0.4273 0.101 Uiso 1 1 calc R U . . .
H17C H 0.8308 -0.0922 0.5280 0.101 Uiso 1 1 calc R U . . .
C14 C 0.9221(5) 0.2073(3) 0.7114(2) 0.0647(9) Uani 1 1 d . . . . .
H15 H 0.9798 0.2355 0.7534 0.078 Uiso 1 1 calc R U . . .
O10A O 0.1926(8) 0.4626(4) 0.3639(6) 0.0833(17) Uani 0.5 1 d . . P . .
O8A O 0.0417(10) 0.3434(9) 0.4460(8) 0.136(4) Uani 0.5 1 d . . P . .
O8B O 0.0897(11) 0.4455(7) 0.4348(8) 0.137(3) Uani 0.5 1 d . . P . .
O10B O 0.1971(7) 0.3912(9) 0.2932(4) 0.116(3) Uani 0.5 1 d . . P . .
O9B O 0.0632(10) 0.2852(7) 0.4024(8) 0.127(4) Uani 0.5 1 d . . P . .
O9A O 0.1725(7) 0.3027(5) 0.3119(4) 0.0706(15) Uani 0.5 1 d . . P . .
H2 H 0.573(4) 0.102(2) 0.266(3) 0.083(14) 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
Cu1 O2 1.9147(19) . ?
Cu1 O1 1.9420(17) . ?
Cu1 N1 1.946(2) . ?
Cu1 S1 2.2740(9) . ?
Cu1 Cu2 2.9535(12) . ?
Cu2 O2 1.9268(19) . ?
Cu2 O1 1.9391(18) . ?
Cu2 N2 1.949(2) . ?
Cu2 S2 2.2676(11) . ?
Cu2 O11 2.393(2) . ?
Cl2 O8A 1.323(6) . ?
Cl2 O10A 1.380(5) . ?
Cl2 O9B 1.384(6) . ?
Cl2 O10B 1.396(5) . ?
Cl2 O9A 1.414(5) . ?
Cl2 O8B 1.416(7) . ?
Cl2 O7 1.432(3) . ?
Cl1 O5 1.408(3) . ?
Cl1 O6 1.425(3) . ?
Cl1 O3 1.428(2) . ?
Cl1 O4 1.444(2) . ?
S1 C18 1.770(3) . ?
S1 C23 1.792(4) . ?
S2 C11 1.768(3) . ?
S2 C16 1.802(4) . ?
O1 C1 1.319(3) . ?
O2 H2 0.859(19) . ?
N2 C8 1.295(3) . ?
N2 C10 1.433(3) . ?
N1 C9 1.299(3) . ?
N1 C17 1.433(3) . ?
O11 H11A 0.9300 . ?
O11 H11B 0.9300 . ?
C2 C1 1.409(3) . ?
C2 C3 1.411(3) . ?
C2 C8 1.445(3) . ?
C1 C6 1.412(3) . ?
C6 C5 1.402(3) . ?
C6 C9 1.445(3) . ?
C17 C22 1.388(4) . ?
C17 C18 1.405(3) . ?
C10 C15 1.386(4) . ?
C10 C11 1.393(4) . ?
C3 C4 1.379(4) . ?
C3 H4 0.9300 . ?
C18 C19 1.386(3) . ?
C4 C5 1.378(4) . ?
C4 C7 1.519(4) . ?
C9 H10 0.9300 . ?
C8 H9 0.9300 . ?
C5 H6 0.9300 . ?
C22 C21 1.380(4) . ?
C22 H23 0.9300 . ?
C11 C12 1.387(4) . ?
C19 C20 1.374(4) . ?
C19 H20 0.9300 . ?
C20 C21 1.378(4) . ?
C20 H21 0.9300 . ?
C21 H22 0.9300 . ?
C12 C13 1.365(4) . ?
C12 H13 0.9300 . ?
C7 H8A 0.9600 . ?
C7 H8B 0.9600 . ?
C7 H8C 0.9600 . ?
C13 C14 1.372(5) . ?
C13 H14 0.9300 . ?
C15 C14 1.375(4) . ?
C15 H16 0.9300 . ?
C23 H24A 0.9600 . ?
C23 H24B 0.9600 . ?
C23 H24C 0.9600 . ?
C16 H17A 0.9600 . ?
C16 H17B 0.9600 . ?
C16 H17C 0.9600 . ?
C14 H15 0.9300 . ?
O10A O8B 1.318(11) . ?
O10A O10B 1.441(11) . ?
O8A O9B 1.020(11) . ?
O8A O8B 1.401(11) . ?
O10B O9A 1.146(10) . ?
O9B O9A 1.550(12) . ?

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
O2 Cu1 O1 79.98(8) . . ?
O2 Cu1 N1 172.99(8) . . ?
O1 Cu1 N1 93.06(8) . . ?
O2 Cu1 S1 99.13(6) . . ?
O1 Cu1 S1 166.78(6) . . ?
N1 Cu1 S1 87.83(6) . . ?
O2 Cu1 Cu2 39.90(6) . . ?
O1 Cu1 Cu2 40.41(5) . . ?
N1 Cu1 Cu2 133.25(6) . . ?
S1 Cu1 Cu2 135.91(3) . . ?
O2 Cu2 O1 79.75(8) . . ?
O2 Cu2 N2 172.20(8) . . ?
O1 Cu2 N2 94.18(8) . . ?
O2 Cu2 S2 96.83(6) . . ?
O1 Cu2 S2 168.15(6) . . ?
N2 Cu2 S2 88.13(7) . . ?
O2 Cu2 O11 97.82(9) . . ?
O1 Cu2 O11 93.13(8) . . ?
N2 Cu2 O11 87.34(9) . . ?
S2 Cu2 O11 98.59(7) . . ?
O2 Cu2 Cu1 39.60(6) . . ?
O1 Cu2 Cu1 40.49(5) . . ?
N2 Cu2 Cu1 133.69(6) . . ?
S2 Cu2 Cu1 133.98(3) . . ?
O11 Cu2 Cu1 101.15(7) . . ?
O8A Cl2 O10A 115.6(6) . . ?
O8A Cl2 O9B 44.2(5) . . ?
O10A Cl2 O9B 145.5(5) . . ?
O8A Cl2 O10B 133.3(6) . . ?
O10A Cl2 O10B 62.6(5) . . ?
O9B Cl2 O10B 108.2(6) . . ?
O8A Cl2 O9A 109.2(5) . . ?
O10A Cl2 O9A 110.6(4) . . ?
O9B Cl2 O9A 67.3(5) . . ?
O10B Cl2 O9A 48.1(4) . . ?
O8A Cl2 O8B 61.4(5) . . ?
O10A Cl2 O8B 56.2(5) . . ?
O9B Cl2 O8B 103.5(6) . . ?
O10B Cl2 O8B 109.8(6) . . ?
O9A Cl2 O8B 143.2(5) . . ?
O8A Cl2 O7 111.7(5) . . ?
O10A Cl2 O7 104.4(3) . . ?
O9B Cl2 O7 109.4(4) . . ?
O10B Cl2 O7 113.5(3) . . ?
O9A Cl2 O7 104.7(3) . . ?
O8B Cl2 O7 111.9(4) . . ?
O5 Cl1 O6 110.1(2) . . ?
O5 Cl1 O3 111.78(19) . . ?
O6 Cl1 O3 108.97(17) . . ?
O5 Cl1 O4 109.29(17) . . ?
O6 Cl1 O4 107.66(18) . . ?
O3 Cl1 O4 108.99(14) . . ?
C18 S1 C23 102.62(15) . . ?
C18 S1 Cu1 95.66(9) . . ?
C23 S1 Cu1 111.77(12) . . ?
C11 S2 C16 102.90(15) . . ?
C11 S2 Cu2 95.48(9) . . ?
C16 S2 Cu2 104.84(13) . . ?
C1 O1 Cu2 128.70(15) . . ?
C1 O1 Cu1 129.42(15) . . ?
Cu2 O1 Cu1 99.10(8) . . ?
Cu1 O2 Cu2 100.50(9) . . ?
Cu1 O2 H2 118(3) . . ?
Cu2 O2 H2 114(3) . . ?
C8 N2 C10 120.2(2) . . ?
C8 N2 Cu2 123.05(17) . . ?
C10 N2 Cu2 116.71(16) . . ?
C9 N1 C17 119.4(2) . . ?
C9 N1 Cu1 123.38(17) . . ?
C17 N1 Cu1 116.99(15) . . ?
Cu2 O11 H11A 120.0 . . ?
Cu2 O11 H11B 120.0 . . ?
H11A O11 H11B 120.0 . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 C8 125.4(2) . . ?
C3 C2 C8 115.9(2) . . ?
O1 C1 C2 120.6(2) . . ?
O1 C1 C6 120.6(2) . . ?
C2 C1 C6 118.8(2) . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C9 116.5(2) . . ?
C1 C6 C9 124.3(2) . . ?
C22 C17 C18 118.7(2) . . ?
C22 C17 N1 123.9(2) . . ?
C18 C17 N1 117.4(2) . . ?
C15 C10 C11 118.2(2) . . ?
C15 C10 N2 124.4(2) . . ?
C11 C10 N2 117.4(2) . . ?
C4 C3 C2 122.8(2) . . ?
C4 C3 H4 118.6 . . ?
C2 C3 H4 118.6 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 S1 120.3(2) . . ?
C17 C18 S1 119.00(18) . . ?
C5 C4 C3 117.4(2) . . ?
C5 C4 C7 121.2(2) . . ?
C3 C4 C7 121.4(2) . . ?
N1 C9 C6 128.0(2) . . ?
N1 C9 H10 116.0 . . ?
C6 C9 H10 116.0 . . ?
N2 C8 C2 127.4(2) . . ?
N2 C8 H9 116.3 . . ?
C2 C8 H9 116.3 . . ?
C4 C5 C6 122.7(2) . . ?
C4 C5 H6 118.7 . . ?
C6 C5 H6 118.7 . . ?
C21 C22 C17 120.1(2) . . ?
C21 C22 H23 120.0 . . ?
C17 C22 H23 120.0 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 S2 119.6(2) . . ?
C10 C11 S2 119.69(19) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H20 120.2 . . ?
C18 C19 H20 120.2 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H21 119.9 . . ?
C21 C20 H21 119.9 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H22 119.6 . . ?
C22 C21 H22 119.6 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H13 119.7 . . ?
C11 C12 H13 119.7 . . ?
C4 C7 H8A 109.5 . . ?
C4 C7 H8B 109.5 . . ?
H8A C7 H8B 109.5 . . ?
C4 C7 H8C 109.5 . . ?
H8A C7 H8C 109.5 . . ?
H8B C7 H8C 109.5 . . ?
C12 C13 C14 119.0(3) . . ?
C12 C13 H14 120.5 . . ?
C14 C13 H14 120.5 . . ?
C14 C15 C10 120.1(3) . . ?
C14 C15 H16 119.9 . . ?
C10 C15 H16 119.9 . . ?
S1 C23 H24A 109.5 . . ?
S1 C23 H24B 109.5 . . ?
H24A C23 H24B 109.5 . . ?
S1 C23 H24C 109.5 . . ?
H24A C23 H24C 109.5 . . ?
H24B C23 H24C 109.5 . . ?
S2 C16 H17A 109.5 . . ?
S2 C16 H17B 109.5 . . ?
H17A C16 H17B 109.5 . . ?
S2 C16 H17C 109.5 . . ?
H17A C16 H17C 109.5 . . ?
H17B C16 H17C 109.5 . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H15 119.2 . . ?
C15 C14 H15 119.2 . . ?
O8B O10A Cl2 63.3(4) . . ?
O8B O10A O10B 112.9(6) . . ?
Cl2 O10A O10B 59.3(3) . . ?
O9B O8A Cl2 71.0(6) . . ?
O9B O8A O8B 129.8(10) . . ?
Cl2 O8A O8B 62.6(5) . . ?
O10A O8B O8A 114.6(6) . . ?
O10A O8B Cl2 60.5(4) . . ?
O8A O8B Cl2 56.0(4) . . ?
O9A O10B Cl2 66.8(4) . . ?
O9A O10B O10A 124.8(6) . . ?
Cl2 O10B O10A 58.2(4) . . ?
O8A O9B Cl2 64.7(5) . . ?
O8A O9B O9A 119.0(8) . . ?
Cl2 O9B O9A 57.3(4) . . ?
O10B O9A Cl2 65.1(4) . . ?
O10B O9A O9B 112.4(6) . . ?
Cl2 O9A O9B 55.4(3) . . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_Complex2b
_database_code_depnum_ccdc_archive 'CCDC 1857616'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-12-13 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         'C24 H26 Cl2 Cu2 N2 O11 S2'
_chemical_formula_sum            'C24 H26 Cl2 Cu2 N2 O11 S2'
_chemical_formula_weight         780.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_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                   8.566(7)
_cell_length_b                   12.777(12)
_cell_length_c                   13.867(7)
_cell_angle_alpha                99.18(6)
_cell_angle_beta                 91.21(6)
_cell_angle_gamma                104.27(8)
_cell_volume                     1449(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    15786
_cell_measurement_theta_min      2.793
_cell_measurement_theta_max      25.142

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_exptl_absorpt_coefficient_mu    1.859
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15786
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.793
_diffrn_reflns_theta_max         25.142
_diffrn_reflns_theta_full        25.142
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5159
_reflns_number_gt                3195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0807P)²+0.1612P] 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         5159
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.0009

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
Cu1 Cu 0.42546(10) 0.70445(6) 0.18286(5) 0.0460(3) Uani 1 1 d . . . . .
Cu2 Cu 0.62099(10) 0.77314(6) 0.37319(5) 0.0474(3) Uani 1 1 d . . . . .
Cl2 Cl 0.1764(2) 0.65080(15) 0.39388(13) 0.0552(5) Uani 1 1 d . . . . .
Cl1 Cl 0.7653(2) 0.84809(16) 0.05391(14) 0.0645(5) Uani 1 1 d . . . . .
S1 S 0.2278(2) 0.76034(16) 0.10644(13) 0.0603(5) Uani 1 1 d . . . . .
S2 S 0.6482(2) 0.91416(16) 0.50097(14) 0.0670(6) Uani 1 1 d . . . . .
O1 O 0.5504(5) 0.6447(3) 0.2701(3) 0.0459(11) Uani 1 1 d . . . . .
O2 O 0.5196(6) 0.8300(4) 0.2775(3) 0.0547(12) Uani 1 1 d . . . . .
N2 N 0.7011(6) 0.6920(5) 0.4619(3) 0.0465(13) Uani 1 1 d . . . . .
N1 N 0.3497(6) 0.5640(4) 0.0965(3) 0.0417(13) Uani 1 1 d . . . . .
O6 O 0.6322(7) 0.7577(4) 0.0602(4) 0.0785(16) Uani 1 1 d . . . . .
O3 O 0.8828(6) 0.8232(4) 0.3159(4) 0.0731(15) Uani 1 1 d . . . . .
H3A H 0.8994 0.8589 0.2621 0.088 Uiso 1 1 calc R U . . .
H3B H 0.9691 0.8073 0.3472 0.088 Uiso 1 1 calc R U . . .
C1 C 0.5433(7) 0.5418(5) 0.2738(4) 0.0393(14) Uani 1 1 d . . . . .
C10 C 0.2515(7) 0.5613(5) 0.0105(4) 0.0428(15) Uani 1 1 d . . . . .
C6 C 0.4642(7) 0.4583(5) 0.1991(4) 0.0399(14) Uani 1 1 d . . . . .
C2 C 0.6197(7) 0.5124(5) 0.3533(4) 0.0451(16) Uani 1 1 d . . . . .
O11 O 0.3239(7) 0.7043(5) 0.4487(4) 0.101(2) Uani 1 1 d . . . . .
C15 C 0.1940(8) 0.6522(6) 0.0055(5) 0.0525(18) Uani 1 1 d . . . . .
C8 C 0.6923(7) 0.5894(5) 0.4412(4) 0.0469(17) Uani 1 1 d . . . . .
H8 H 0.7383 0.5601 0.4884 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5606(8) 0.3234(5) 0.2727(5) 0.0526(18) Uani 1 1 d . . . . .
C5 C 0.4759(8) 0.3508(5) 0.1990(5) 0.0531(18) Uani 1 1 d . . . . .
H5 H 0.4248 0.2962 0.1476 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6291(8) 0.4049(5) 0.3483(5) 0.0526(18) Uani 1 1 d . . . . .
H3 H 0.6851 0.3876 0.3992 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2184(8) 0.4753(6) -0.0676(5) 0.0521(18) Uani 1 1 d . . . . .
H11 H 0.2593 0.4146 -0.0656 0.063 Uiso 1 1 calc R U . . .
C9 C 0.3713(7) 0.4740(5) 0.1164(4) 0.0466(17) Uani 1 1 d . . . . .
H9 H 0.3214 0.4110 0.0725 0.056 Uiso 1 1 calc R U . . .
C14 C 0.0986(8) 0.6541(6) -0.0764(5) 0.063(2) Uani 1 1 d . . . . .
H14 H 0.0570 0.7144 -0.0790 0.076 Uiso 1 1 calc R U . . .
C12 C 0.1252(8) 0.4795(6) -0.1479(5) 0.060(2) Uani 1 1 d . . . . .
H12 H 0.1020 0.4210 -0.1997 0.071 Uiso 1 1 calc R U . . .
C13 C 0.0656(9) 0.5696(7) -0.1525(5) 0.070(2) Uani 1 1 d . . . . .
H13 H 0.0033 0.5722 -0.2074 0.083 Uiso 1 1 calc R U . . .
C17 C 0.7788(9) 0.7543(6) 0.5533(5) 0.060(2) Uani 1 1 d . . . . .
C22 C 0.7634(9) 0.8595(6) 0.5794(5) 0.064(2) Uani 1 1 d . . . . .
C7 C 0.5841(10) 0.2088(6) 0.2682(6) 0.073(2) Uani 1 1 d . . . . .
H7A H 0.4854 0.1558 0.2435 0.110 Uiso 1 1 calc R U . . .
H7B H 0.6134 0.1986 0.3326 0.110 Uiso 1 1 calc R U . . .
H7C H 0.6682 0.1995 0.2255 0.110 Uiso 1 1 calc R U . . .
C21 C 0.8347(10) 0.9237(8) 0.6672(5) 0.084(3) Uani 1 1 d . . . . .
H21 H 0.8256 0.9954 0.6828 0.101 Uiso 1 1 calc R U . . .
C23 C 0.7963(11) 1.0337(7) 0.4711(7) 0.095(3) Uani 1 1 d . . . . .
H23A H 0.8566 1.0754 0.5299 0.143 Uiso 1 1 calc R U . . .
H23B H 0.7410 1.0788 0.4419 0.143 Uiso 1 1 calc R U . . .
H23C H 0.8687 1.0094 0.4260 0.143 Uiso 1 1 calc R U . . .
O4 O 0.8901(9) 0.8471(8) 0.1186(5) 0.142(3) Uani 1 1 d . . . . .
C18 C 0.8676(11) 0.7138(8) 0.6173(5) 0.086(3) Uani 1 1 d . . . . .
H18 H 0.8797 0.6428 0.6018 0.103 Uiso 1 1 calc R U . . .
C20 C 0.9168(11) 0.8834(9) 0.7302(6) 0.090(3) Uani 1 1 d . . . . .
H20 H 0.9586 0.9253 0.7905 0.108 Uiso 1 1 calc R U . . .
C19 C 0.9378(13) 0.7801(9) 0.7042(7) 0.106(4) Uani 1 1 d . . . . .
H19 H 1.0004 0.7539 0.7455 0.127 Uiso 1 1 calc R U . . .
O5 O 0.7255(11) 0.9440(6) 0.0921(9) 0.191(4) Uani 1 1 d . . . . .
C16 C 0.3063(11) 0.8783(6) 0.0496(6) 0.090(3) Uani 1 1 d . . . . .
H16A H 0.4016 0.8702 0.0171 0.135 Uiso 1 1 calc R U . . .
H16B H 0.3327 0.9431 0.0987 0.135 Uiso 1 1 calc R U . . .
H16C H 0.2264 0.8844 0.0026 0.135 Uiso 1 1 calc R U . . .
O8A O 0.2034(16) 0.6094(16) 0.2935(10) 0.099(5) Uani 0.5 1 d . . P . .
C24 C 0.512(2) 0.9339(9) 0.2786(8) 0.196(9) Uani 1 1 d . . . . .
H24A H 0.5009 0.9463 0.2126 0.294 Uiso 1 1 calc R U . . .
H24B H 0.6093 0.9831 0.3106 0.294 Uiso 1 1 calc R U . . .
H24C H 0.4210 0.9467 0.3133 0.294 Uiso 1 1 calc R U . . .
O9A O 0.085(3) 0.7258(19) 0.3954(19) 0.139(8) Uani 0.5 1 d . . P . .
O10A O 0.071(2) 0.5704(17) 0.4343(15) 0.125(6) Uani 0.5 1 d . . P . .
O10B O 0.181(3) 0.5457(12) 0.3815(16) 0.140(8) Uani 0.5 1 d . . P . .
O8B O 0.166(2) 0.6974(19) 0.3131(15) 0.123(8) Uani 0.5 1 d . . P . .
O9B O 0.052(3) 0.667(3) 0.452(2) 0.202(13) Uani 0.5 1 d . . P . .
O7 O 0.8295(10) 0.8341(7) -0.0380(5) 0.201(3) 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
Cu1 O2 1.895(5) . ?
Cu1 N1 1.945(5) . ?
Cu1 O1 1.957(4) . ?
Cu1 S1 2.293(2) . ?
Cu1 Cu2 2.982(2) . ?
Cu2 O2 1.900(4) . ?
Cu2 N2 1.944(5) . ?
Cu2 O1 1.957(4) . ?
Cu2 S2 2.280(3) . ?
Cu2 O3 2.366(6) . ?
Cl2 O10B 1.336(14) . ?
Cl2 O8B 1.360(12) . ?
Cl2 O10A 1.389(15) . ?
Cl2 O9A 1.378(16) . ?
Cl2 O9B 1.38(2) . ?
Cl2 O11 1.418(5) . ?
Cl2 O8A 1.453(13) . ?
Cl1 O4 1.386(6) . ?
Cl1 O5 1.380(9) . ?
Cl1 O6 1.424(6) . ?
Cl1 O7 1.402(7) . ?
S1 C15 1.767(7) . ?
S1 C16 1.802(8) . ?
S2 C22 1.784(7) . ?
S2 C23 1.840(9) . ?
O1 C1 1.310(7) . ?
O2 C24 1.343(10) . ?
N2 C8 1.280(8) . ?
N2 C17 1.437(8) . ?
N1 C9 1.279(7) . ?
N1 C10 1.437(6) . ?
O3 H3A 0.9300 . ?
O3 H3B 0.9300 . ?
C1 C6 1.391(8) . ?
C1 C2 1.417(7) . ?
C10 C15 1.378(9) . ?
C10 C11 1.384(9) . ?
C6 C5 1.401(8) . ?
C6 C9 1.449(7) . ?
C2 C3 1.386(8) . ?
C2 C8 1.457(8) . ?
C15 C14 1.393(7) . ?
C8 H8 0.9300 . ?
C4 C3 1.361(9) . ?
C4 C5 1.379(8) . ?
C4 C7 1.518(9) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C11 C12 1.372(8) . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C14 C13 1.354(10) . ?
C14 H14 0.9300 . ?
C12 C13 1.379(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C17 C22 1.374(10) . ?
C17 C18 1.396(9) . ?
C22 C21 1.390(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C21 C20 1.348(12) . ?
C21 H21 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C18 C19 1.387(11) . ?
C18 H18 0.9300 . ?
C20 C19 1.368(12) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O8A O8B 1.23(2) . ?
O8A O10B 1.56(2) . ?
C24 H24A 0.9601 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9601 . ?
O9A O9B 1.17(3) . ?
O9A O8B 1.40(3) . ?
O10A O10B 1.27(2) . ?
O10A O9B 1.27(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
O2 Cu1 N1 170.87(18) . . ?
O2 Cu1 O1 78.25(18) . . ?
N1 Cu1 O1 92.66(18) . . ?
O2 Cu1 S1 101.92(16) . . ?
N1 Cu1 S1 87.09(16) . . ?
O1 Cu1 S1 165.37(15) . . ?
O2 Cu1 Cu2 38.28(13) . . ?
N1 Cu1 Cu2 132.77(14) . . ?
O1 Cu1 Cu2 40.36(13) . . ?
S1 Cu1 Cu2 136.43(7) . . ?
O2 Cu2 N2 170.6(2) . . ?
O2 Cu2 O1 78.15(18) . . ?
N2 Cu2 O1 93.5(2) . . ?
O2 Cu2 S2 99.11(16) . . ?
N2 Cu2 S2 88.26(18) . . ?
O1 Cu2 S2 168.02(15) . . ?
O2 Cu2 O3 95.3(2) . . ?
N2 Cu2 O3 89.3(2) . . ?
O1 Cu2 O3 93.4(2) . . ?
S2 Cu2 O3 98.49(16) . . ?
O2 Cu2 Cu1 38.16(14) . . ?
N2 Cu2 Cu1 132.93(16) . . ?
O1 Cu2 Cu1 40.38(12) . . ?
S2 Cu2 Cu1 134.58(8) . . ?
O3 Cu2 Cu1 99.95(14) . . ?
O10B Cl2 O8B 118.5(14) . . ?
O10B Cl2 O10A 55.5(11) . . ?
O8B Cl2 O10A 133.9(11) . . ?
O10B Cl2 O9A 147.9(13) . . ?
O8B Cl2 O9A 61.3(11) . . ?
O10A Cl2 O9A 99.8(14) . . ?
O10B Cl2 O9B 109.9(15) . . ?
O8B Cl2 O9B 108.4(14) . . ?
O10A Cl2 O9B 54.4(12) . . ?
O9A Cl2 O9B 49.9(12) . . ?
O10B Cl2 O11 102.3(8) . . ?
O8B Cl2 O11 109.5(7) . . ?
O10A Cl2 O11 116.5(9) . . ?
O9A Cl2 O11 107.6(9) . . ?
O9B Cl2 O11 107.7(13) . . ?
O10B Cl2 O8A 68.0(11) . . ?
O8B Cl2 O8A 51.9(10) . . ?
O10A Cl2 O8A 110.7(11) . . ?
O9A Cl2 O8A 110.0(11) . . ?
O9B Cl2 O8A 140.3(14) . . ?
O11 Cl2 O8A 111.5(6) . . ?
O4 Cl1 O5 102.3(6) . . ?
O4 Cl1 O6 108.9(5) . . ?
O5 Cl1 O6 109.0(5) . . ?
O4 Cl1 O7 103.8(5) . . ?
O5 Cl1 O7 121.6(7) . . ?
O6 Cl1 O7 110.2(4) . . ?
C15 S1 C16 102.0(4) . . ?
C15 S1 Cu1 94.7(2) . . ?
C16 S1 Cu1 113.0(3) . . ?
C22 S2 C23 103.2(4) . . ?
C22 S2 Cu2 94.8(3) . . ?
C23 S2 Cu2 108.1(3) . . ?
C1 O1 Cu1 128.5(3) . . ?
C1 O1 Cu2 128.9(3) . . ?
Cu1 O1 Cu2 99.3(2) . . ?
C24 O2 Cu1 128.3(5) . . ?
C24 O2 Cu2 128.1(5) . . ?
Cu1 O2 Cu2 103.6(2) . . ?
C8 N2 C17 120.0(5) . . ?
C8 N2 Cu2 123.5(4) . . ?
C17 N2 Cu2 116.4(5) . . ?
C9 N1 C10 119.0(5) . . ?
C9 N1 Cu1 123.7(4) . . ?
C10 N1 Cu1 117.1(4) . . ?
Cu2 O3 H3A 120.0 . . ?
Cu2 O3 H3B 120.0 . . ?
H3A O3 H3B 120.0 . . ?
O1 C1 C6 121.3(5) . . ?
O1 C1 C2 120.9(5) . . ?
C6 C1 C2 117.8(6) . . ?
C15 C10 C11 119.5(5) . . ?
C15 C10 N1 117.1(5) . . ?
C11 C10 N1 123.4(6) . . ?
C1 C6 C5 119.9(5) . . ?
C1 C6 C9 124.5(5) . . ?
C5 C6 C9 115.6(5) . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 C8 117.0(5) . . ?
C1 C2 C8 123.8(6) . . ?
C10 C15 C14 119.4(7) . . ?
C10 C15 S1 120.1(4) . . ?
C14 C15 S1 120.3(6) . . ?
N2 C8 C2 128.5(5) . . ?
N2 C8 H8 115.8 . . ?
C2 C8 H8 115.7 . . ?
C3 C4 C5 117.2(6) . . ?
C3 C4 C7 120.9(6) . . ?
C5 C4 C7 121.9(6) . . ?
C4 C5 C6 122.2(6) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C4 C3 C2 123.4(5) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C12 C11 C10 120.0(7) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N1 C9 C6 127.9(5) . . ?
N1 C9 H9 116.1 . . ?
C6 C9 H9 116.0 . . ?
C13 C14 C15 121.0(7) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C11 C12 C13 120.7(7) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.4(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C22 C17 C18 118.2(7) . . ?
C22 C17 N2 118.0(6) . . ?
C18 C17 N2 123.7(7) . . ?
C17 C22 C21 120.8(7) . . ?
C17 C22 S2 119.9(5) . . ?
C21 C22 S2 119.3(7) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.4 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C20 C21 C22 120.9(9) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.4 . . ?
S2 C23 H23A 109.5 . . ?
S2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S2 C23 H23C 109.4 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C18 C17 119.6(9) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C21 C20 C19 119.2(8) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.6 . . ?
C18 C19 C20 121.2(9) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.3 . . ?
S1 C16 H16A 109.4 . . ?
S1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8B O8A Cl2 60.2(10) . . ?
O8B O8A O10B 111.5(16) . . ?
Cl2 O8A O10B 52.5(8) . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.3 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.6 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9B O9A Cl2 65.2(14) . . ?
O9B O9A O8B 120(2) . . ?
Cl2 O9A O8B 58.7(10) . . ?
O10B O10A O9B 123(2) . . ?
O10B O10A Cl2 60.1(11) . . ?
O9B O10A Cl2 62.6(13) . . ?
O10A O10B Cl2 64.3(10) . . ?
O10A O10B O8A 110.9(15) . . ?
Cl2 O10B O8A 59.6(9) . . ?
O8A O8B Cl2 67.9(10) . . ?
O8A O8B O9A 123.6(18) . . ?
Cl2 O8B O9A 60.0(10) . . ?
O9A O9B O10A 121(3) . . ?
O9A O9B Cl2 64.8(16) . . ?
O10A O9B Cl2 63.0(13) . . ?

_refine_diff_density_max         0.946
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.105

