# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_nkca01abs
_database_code_depnum_ccdc_archive 'CCDC 1873610'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2018-11-08 downloaded from the CCDC.
;
_audit_creation_date             2018-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H36 D12 Mo2 O10 S2, 2(C2 D6 O S)'
_chemical_formula_sum            'C44 H36 D24 Mo2 O12 S4'
_chemical_formula_weight         1125.18
_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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.066(2)
_cell_length_b                   11.500(2)
_cell_length_c                   12.806(3)
_cell_angle_alpha                67.91(3)
_cell_angle_beta                 88.31(3)
_cell_angle_gamma                67.80(3)
_cell_volume                     1260.7(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12414
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      1.73
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7940
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.433
_exptl_crystal_size_min          0.349
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9552
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.116
_diffrn_reflns_theta_min         1.731
_diffrn_ambient_temperature      210.0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4214
_reflns_number_total             4916
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017) 
;
_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         0.614
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      0.965
_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)+(0.0439P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0642
_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. Others
 Fixed Sof: S1A(0.55) C19A(0.55) D19A(0.55) D19B(0.55) D19C(0.55) C20A(0.55)
 D20A(0.55) D20B(0.55) D20C(0.55) S2A(0.65) O6A(0.65) C21A(0.65) D21A(0.65)
 D21B(0.65) D21C(0.65) C22A(0.65) D22A(0.65) D22B(0.65) D22C(0.65) S1B(0.45)
 S2B(0.35) O6B(0.35) C19B(0.45) D19D(0.45) D19E(0.45) D19F(0.45) C20B(0.45)
 D20D(0.45) D20E(0.45) D20F(0.45) C21B(0.35) D21D(0.35) D21E(0.35) D21F(0.35)
 C22B(0.35) D22D(0.35) D22E(0.35) D22F(0.35)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C19A(D19A,D19B,D19C), C20A(D20A,D20B,
 D20C), C21A(D21A,D21B,D21C), C22A(D22A,D22B,D22C), C19B(D19D,D19E,D19F),
 C20B(D20D,D20E,D20F), C21B(D21D,D21E,D21F), C22B(D22D,D22E,D22F)
;
_atom_sites_solution_hydrogens   geom
_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
Mo1 Mo 0.60164(2) 0.50744(2) 0.49124(2) 0.04012(7) Uani 1 1 d . . . . .
O1 O 0.64471(14) 0.45749(15) 0.66616(12) 0.0457(3) Uani 1 1 d . . . . .
O2 O 0.42995(14) 0.44231(15) 0.68587(11) 0.0456(3) Uani 1 1 d . . . . .
O3 O 0.71237(14) 0.29786(14) 0.52439(12) 0.0453(3) Uani 1 1 d . . . . .
O4 O 0.49829(14) 0.28088(14) 0.54193(12) 0.0461(3) Uani 1 1 d . . . . .
O5 O 0.81140(15) 0.57411(16) 0.44372(14) 0.0569(4) Uani 1 1 d . . . . .
C1 C 0.5490(2) 0.4321(2) 0.72834(17) 0.0450(4) Uani 1 1 d . . . . .
C2 C 0.5773(2) 0.3893(2) 0.85232(18) 0.0478(5) Uani 1 1 d . . . . .
C3 C 0.7096(2) 0.3682(2) 0.90298(19) 0.0549(5) Uani 1 1 d . . . . .
H3 H 0.7819 0.3820 0.8576 0.066 Uiso 1 1 calc R . . . .
C4 C 0.7355(3) 0.3273(3) 1.0190(2) 0.0618(6) Uani 1 1 d . . . . .
H4 H 0.8256 0.3133 1.0515 0.074 Uiso 1 1 calc R . . . .
C5 C 0.6311(3) 0.3064(2) 1.0891(2) 0.0600(6) Uani 1 1 d . . . . .
C6 C 0.4997(3) 0.3272(3) 1.0381(2) 0.0605(6) Uani 1 1 d . . . . .
H6 H 0.4278 0.3131 1.0837 0.073 Uiso 1 1 calc R . . . .
C7 C 0.4720(3) 0.3681(2) 0.92220(19) 0.0548(5) Uani 1 1 d . . . . .
H7 H 0.3819 0.3817 0.8900 0.066 Uiso 1 1 calc R . . . .
C8 C 0.6617(3) 0.2585(3) 1.2167(2) 0.0709(7) Uani 1 1 d . . . . .
H8A H 0.7299 0.2931 1.2339 0.085 Uiso 1 1 calc R . . . .
H8B H 0.5717 0.2961 1.2464 0.085 Uiso 1 1 calc R . . . .
C9 C 0.7235(4) 0.1065(3) 1.2742(2) 0.0932(10) Uani 1 1 d . . . . .
H9A H 0.8117 0.0689 1.2440 0.140 Uiso 1 1 calc GR . . . .
H9B H 0.6539 0.0722 1.2609 0.140 Uiso 1 1 calc GR . . . .
H9C H 0.7450 0.0795 1.3553 0.140 Uiso 1 1 calc GR . . . .
C10 C 0.6357(2) 0.2267(2) 0.54585(16) 0.0445(4) Uani 1 1 d . . . . .
C11 C 0.7071(2) 0.0771(2) 0.57906(17) 0.0459(5) Uani 1 1 d . . . . .
C12 C 0.6255(3) -0.0019(2) 0.5974(2) 0.0573(5) Uani 1 1 d . . . . .
H12 H 0.5239 0.0408 0.5871 0.069 Uiso 1 1 calc R . . . .
C13 C 0.6912(3) -0.1413(3) 0.6303(2) 0.0655(6) Uani 1 1 d . . . . .
H13 H 0.6336 -0.1918 0.6414 0.079 Uiso 1 1 calc R . . . .
C14 C 0.8423(3) -0.2096(3) 0.6477(2) 0.0620(6) Uani 1 1 d . . . . .
C15 C 0.9220(3) -0.1291(3) 0.6273(2) 0.0631(6) Uani 1 1 d . . . . .
H15 H 1.0236 -0.1716 0.6367 0.076 Uiso 1 1 calc R . . . .
C16 C 0.8573(2) 0.0108(2) 0.5937(2) 0.0557(5) Uani 1 1 d . . . . .
H16 H 0.9149 0.0617 0.5807 0.067 Uiso 1 1 calc R . . . .
C17 C 0.9134(3) -0.3617(3) 0.6893(3) 0.0788(8) Uani 1 1 d . . . . .
H17A H 0.9989 -0.3867 0.6509 0.095 Uiso 1 1 calc R . . . .
H17B H 0.8463 -0.3958 0.6695 0.095 Uiso 1 1 calc R . . . .
C18 C 0.9588(4) -0.4298(3) 0.8171(3) 0.0936(10) Uani 1 1 d . . . . .
H18A H 1.0306 -0.4014 0.8366 0.140 Uiso 1 1 calc GR . . . .
H18B H 0.9998 -0.5283 0.8407 0.140 Uiso 1 1 calc GR . . . .
H18C H 0.8750 -0.4032 0.8555 0.140 Uiso 1 1 calc GR . . . .
S1A S 0.80015(10) 0.71872(10) 0.38928(8) 0.0462(2) Uani 0.55 1 d . . P A 1
C19A C 0.7092(14) 0.7888(15) 0.2640(11) 0.099(5) Uani 0.55 1 d . . P A 1
D19A D 0.7545 0.7339 0.2209 0.149 Uiso 0.55 1 calc GR . P A 1
D19B D 0.7076 0.8798 0.2250 0.149 Uiso 0.55 1 calc GR . P A 1
D19C D 0.6109 0.7946 0.2710 0.149 Uiso 0.55 1 calc GR . P A 1
C20A C 0.9789(14) 0.7088(15) 0.3505(13) 0.058(2) Uani 0.55 1 d . . P A 1
D20A D 1.0461 0.6715 0.4189 0.086 Uiso 0.55 1 calc GR . P A 1
D20B D 0.9732 0.7996 0.3032 0.086 Uiso 0.55 1 calc GR . P A 1
D20C D 1.0125 0.6501 0.3089 0.086 Uiso 0.55 1 calc GR . P A 1
S2A S 0.86459(16) -0.11046(13) 0.93580(12) 0.0896(4) Uani 0.65 1 d . . P B 1
O6A O 0.9087(10) -0.1631(8) 1.0500(7) 0.102(2) Uani 0.65 1 d . . P B 1
C21A C 0.8718(14) 0.0445(12) 0.8564(8) 0.104(3) Uani 0.65 1 d . . P B 1
D21A D 0.9469 0.0552 0.8931 0.157 Uiso 0.65 1 calc GR . P B 1
D21B D 0.7792 0.1173 0.8502 0.157 Uiso 0.65 1 calc GR . P B 1
D21C D 0.8935 0.0485 0.7811 0.157 Uiso 0.65 1 calc GR . P B 1
C22A C 0.7101(12) -0.1025(14) 0.9083(10) 0.156(5) Uani 0.65 1 d . . P B 1
D22A D 0.6377 -0.0169 0.9063 0.234 Uiso 0.65 1 calc GR . P B 1
D22B D 0.6951 -0.1782 0.9666 0.234 Uiso 0.65 1 calc GR . P B 1
D22C D 0.7018 -0.1075 0.8350 0.234 Uiso 0.65 1 calc GR . P B 1
S1B S 0.84129(14) 0.65513(13) 0.32652(12) 0.0575(3) Uani 0.45 1 d . . P A 2
S2B S 0.7846(3) -0.0184(4) 0.9710(2) 0.1020(9) Uani 0.35 1 d . . P C 2
O6B O 0.884(2) -0.123(2) 1.0695(14) 0.155(8) Uani 0.35 1 d . . P C 2
C19B C 0.6913(16) 0.7984(16) 0.2479(12) 0.065(3) Uani 0.45 1 d . . P A 2
D19D D 0.6296 0.7725 0.2124 0.097 Uiso 0.45 1 calc GR . P A 2
D19E D 0.7218 0.8627 0.1897 0.097 Uiso 0.45 1 calc GR . P A 2
D19F D 0.6381 0.8407 0.2974 0.097 Uiso 0.45 1 calc GR . P A 2
C20B C 0.954(2) 0.720(2) 0.3590(19) 0.105(7) Uani 0.45 1 d . . P A 2
D20D D 0.9041 0.7803 0.3970 0.158 Uiso 0.45 1 calc GR . P A 2
D20E D 0.9829 0.7718 0.2896 0.158 Uiso 0.45 1 calc GR . P A 2
D20F D 1.0395 0.6462 0.4086 0.158 Uiso 0.45 1 calc GR . P A 2
C21B C 0.829(2) 0.0667(16) 0.8819(12) 0.102(6) Uani 0.35 1 d . . P C 2
D21D D 0.9215 0.0132 0.8652 0.153 Uiso 0.35 1 calc GR . P C 2
D21E D 0.8397 0.1357 0.9030 0.153 Uiso 0.35 1 calc GR . P C 2
D21F D 0.7578 0.1107 0.8151 0.153 Uiso 0.35 1 calc GR . P C 2
C22B C 0.6593(16) -0.035(2) 0.9231(15) 0.127(8) Uani 0.35 1 d . . P C 2
D22D D 0.6960 -0.1171 0.9076 0.190 Uiso 0.35 1 calc GR . P C 2
D22E D 0.6109 0.0437 0.8532 0.190 Uiso 0.35 1 calc GR . P C 2
D22F D 0.5912 -0.0421 0.9780 0.190 Uiso 0.35 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 Mo1 2.1153(5) 2_666 ?
Mo1 O1 2.1064(15) . ?
Mo1 O2 2.1206(15) 2_666 ?
Mo1 O3 2.1119(16) . ?
Mo1 O4 2.1250(16) 2_666 ?
Mo1 O5 2.4924(14) . ?
O1 C1 1.280(2) . ?
O2 Mo1 2.1206(15) 2_666 ?
O2 C1 1.277(2) . ?
O3 C10 1.279(2) . ?
O4 Mo1 2.1251(16) 2_666 ?
O4 C10 1.278(2) . ?
O5 S1A 1.5017(18) . ?
O5 S1B 1.531(2) . ?
C1 C2 1.475(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.400(3) . ?
C3 C4 1.379(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.389(4) . ?
C5 C8 1.514(3) . ?
C6 C7 1.380(3) . ?
C8 C9 1.490(4) . ?
C10 C11 1.480(3) . ?
C11 C12 1.396(3) . ?
C11 C16 1.393(3) . ?
C12 C13 1.375(3) . ?
C13 C14 1.401(4) . ?
C14 C15 1.392(4) . ?
C14 C17 1.493(4) . ?
C15 C16 1.379(3) . ?
C17 C18 1.519(4) . ?
S1A C19A 1.618(13) . ?
S1A C20A 1.826(14) . ?
S2A O6A 1.368(8) . ?
S2A C21A 1.716(12) . ?
S2A C22A 1.566(10) . ?
S1B C19B 1.723(16) . ?
S1B C20B 1.714(18) . ?
S2B O6B 1.437(18) . ?
S2B C21B 1.387(16) . ?
S2B C22B 1.523(17) . ?

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
Mo1 Mo1 O2 90.68(5) 2_666 2_666 ?
Mo1 Mo1 O4 90.24(5) 2_666 2_666 ?
Mo1 Mo1 O5 168.27(4) 2_666 . ?
O1 Mo1 Mo1 92.52(5) . 2_666 ?
O1 Mo1 O2 176.79(5) . 2_666 ?
O1 Mo1 O3 88.21(7) . . ?
O1 Mo1 O4 91.26(7) . 2_666 ?
O1 Mo1 O5 93.40(6) . . ?
O2 Mo1 O4 88.97(7) 2_666 2_666 ?
O2 Mo1 O5 83.49(6) 2_666 . ?
O3 Mo1 Mo1 92.96(5) . 2_666 ?
O3 Mo1 O2 91.38(7) . 2_666 ?
O3 Mo1 O4 176.78(5) . 2_666 ?
O3 Mo1 O5 97.34(6) . . ?
O4 Mo1 O5 79.52(6) 2_666 . ?
C1 O1 Mo1 116.98(12) . . ?
C1 O2 Mo1 118.06(12) . 2_666 ?
C10 O3 Mo1 116.52(13) . . ?
C10 O4 Mo1 118.46(13) . 2_666 ?
S1A O5 Mo1 124.71(9) . . ?
S1B O5 Mo1 127.98(10) . . ?
O1 C1 C2 119.20(18) . . ?
O2 C1 O1 121.68(18) . . ?
O2 C1 C2 119.11(17) . . ?
C3 C2 C1 120.94(19) . . ?
C3 C2 C7 118.3(2) . . ?
C7 C2 C1 120.78(19) . . ?
C4 C3 C2 120.6(2) . . ?
C3 C4 C5 121.5(2) . . ?
C4 C5 C8 121.1(2) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C8 121.2(2) . . ?
C7 C6 C5 121.6(2) . . ?
C6 C7 C2 120.4(2) . . ?
C9 C8 C5 111.7(2) . . ?
O3 C10 C11 119.62(17) . . ?
O4 C10 O3 121.73(19) . . ?
O4 C10 C11 118.64(18) . . ?
C12 C11 C10 120.75(19) . . ?
C16 C11 C10 121.25(19) . . ?
C16 C11 C12 118.0(2) . . ?
C13 C12 C11 121.1(2) . . ?
C12 C13 C14 121.5(2) . . ?
C13 C14 C17 121.4(2) . . ?
C15 C14 C13 116.7(2) . . ?
C15 C14 C17 121.9(2) . . ?
C16 C15 C14 122.3(2) . . ?
C15 C16 C11 120.4(2) . . ?
C14 C17 C18 112.4(2) . . ?
O5 S1A C19A 108.3(5) . . ?
O5 S1A C20A 106.4(5) . . ?
C19A S1A C20A 99.9(6) . . ?
O6A S2A C21A 116.6(6) . . ?
O6A S2A C22A 112.8(6) . . ?
C22A S2A C21A 108.7(7) . . ?
O5 S1B C19B 112.8(5) . . ?
O5 S1B C20B 102.7(8) . . ?
C20B S1B C19B 103.6(8) . . ?
O6B S2B C22B 122.8(12) . . ?
C21B S2B O6B 121.3(12) . . ?
C21B S2B C22B 108.3(12) . . ?

_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_nk160-2
_database_code_depnum_ccdc_archive 'CCDC 1873611'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2018-11-08 downloaded from the CCDC.
;
_audit_creation_date             2018-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H48 Cu2 O10 S2, 2(C2 H6 O S)'
_chemical_formula_sum            'C44 H60 Cu2 O12 S4'
_chemical_formula_weight         1036.24
_chemical_absolute_configuration ?
_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'
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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   14.0648(4)
_cell_length_b                   22.4851(5)
_cell_length_c                   15.6445(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4947.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54583
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.59
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59169
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.312
_diffrn_reflns_theta_min         1.586
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.811
_reflns_number_gt                10628
_reflns_number_total             13111
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Flack x determined using 4121 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.024(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         13111
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.021
_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)+(0.0735P)²+2.6596P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1256
_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 Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C17(H17A,H17B), C26(H26A,H26B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C15(H15), C16(H16),
 C21(H21), C22(H22), C24(H24), C25(H25), C30(H30), C31(H31), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_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
Cu1 Cu 0.63158(4) 0.53679(3) 0.60707(4) 0.01032(12) Uani 1 1 d . . . . .
Cu2 Cu 0.61707(4) 0.48811(3) 0.45674(4) 0.01069(12) Uani 1 1 d . . . . .
S1 S 0.67179(10) 0.56680(6) 0.81067(8) 0.0177(3) Uani 1 1 d . . . . .
S2 S 0.62749(9) 0.38382(6) 0.32177(8) 0.0167(3) Uani 1 1 d . . . . .
O1 O 0.7513(3) 0.56785(16) 0.5645(2) 0.0155(7) Uani 1 1 d . . . . .
O2 O 0.7523(2) 0.51471(16) 0.4431(2) 0.0151(7) Uani 1 1 d . . . . .
O3 O 0.7015(3) 0.46138(16) 0.6350(2) 0.0156(7) Uani 1 1 d . . . . .
O4 O 0.6647(3) 0.41615(16) 0.5121(2) 0.0172(7) Uani 1 1 d . . . . .
O5 O 0.5130(3) 0.49785(16) 0.6370(2) 0.0151(7) Uani 1 1 d . . . . .
O6 O 0.4883(3) 0.46857(16) 0.5017(2) 0.0154(7) Uani 1 1 d . . . . .
O7 O 0.5600(3) 0.60241(15) 0.5509(2) 0.0151(7) Uani 1 1 d . . . . .
O8 O 0.5686(3) 0.56408(15) 0.4185(2) 0.0139(7) Uani 1 1 d . . . . .
O9 O 0.6409(3) 0.58647(16) 0.7227(2) 0.0151(7) Uani 1 1 d . . . . .
O10 O 0.5902(3) 0.44565(16) 0.3391(2) 0.0173(7) Uani 1 1 d . . . . .
C1 C 0.7907(3) 0.5481(2) 0.4976(3) 0.0136(10) Uani 1 1 d . . . . .
C2 C 0.8924(4) 0.5660(2) 0.4846(3) 0.0159(10) Uani 1 1 d . . . . .
C3 C 0.9405(4) 0.5960(2) 0.5494(4) 0.0195(11) Uani 1 1 d . . . . .
H3 H 0.9089 0.6047 0.6016 0.023 Uiso 1 1 calc R . . . .
C4 C 1.0342(4) 0.6132(3) 0.5378(4) 0.0254(12) Uani 1 1 d . . . . .
H4 H 1.0666 0.6327 0.5831 0.031 Uiso 1 1 calc R . . . .
C5 C 1.0821(4) 0.6024(2) 0.4611(4) 0.0226(11) Uani 1 1 d . . . . .
C6 C 1.0337(4) 0.5714(3) 0.3977(4) 0.0225(12) Uani 1 1 d . . . . .
H6 H 1.0653 0.5621 0.3457 0.027 Uiso 1 1 calc R . . . .
C7 C 0.9392(4) 0.5538(3) 0.4092(3) 0.0198(11) Uani 1 1 d . . . . .
H7 H 0.9070 0.5332 0.3647 0.024 Uiso 1 1 calc R . . . .
C8 C 1.1854(4) 0.6207(3) 0.4507(4) 0.0290(13) Uani 1 1 d . . . . .
H8A H 1.2076 0.6089 0.3931 0.035 Uiso 1 1 calc R . . . .
H8B H 1.1901 0.6646 0.4548 0.035 Uiso 1 1 calc R . . . .
C9 C 1.2491(4) 0.5931(4) 0.5167(4) 0.045(2) Uani 1 1 d . . . . .
H9A H 1.3154 0.6037 0.5046 0.067 Uiso 1 1 calc GR . . . .
H9B H 1.2421 0.5497 0.5151 0.067 Uiso 1 1 calc GR . . . .
H9C H 1.2316 0.6078 0.5735 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.7004(4) 0.4172(2) 0.5853(3) 0.0135(10) Uani 1 1 d . . . . .
C11 C 0.7477(3) 0.3607(2) 0.6140(3) 0.0130(9) Uani 1 1 d . . . . .
C12 C 0.8029(4) 0.3600(2) 0.6883(3) 0.0153(10) Uani 1 1 d . . . . .
H12 H 0.8078 0.3946 0.7227 0.018 Uiso 1 1 calc R . . . .
C13 C 0.8508(4) 0.3081(2) 0.7118(3) 0.0176(10) Uani 1 1 d . . . . .
H13 H 0.8896 0.3079 0.7615 0.021 Uiso 1 1 calc R . . . .
C14 C 0.8424(4) 0.2565(2) 0.6629(3) 0.0160(10) Uani 1 1 d . . . . .
C15 C 0.7844(4) 0.2576(2) 0.5911(4) 0.0213(11) Uani 1 1 d . . . . .
H15 H 0.7763 0.2225 0.5583 0.026 Uiso 1 1 calc R . . . .
C16 C 0.7386(4) 0.3089(2) 0.5669(4) 0.0207(11) Uani 1 1 d . . . . .
H16 H 0.7001 0.3088 0.5170 0.025 Uiso 1 1 calc R . . . .
C17 C 0.8968(4) 0.2010(2) 0.6851(4) 0.0204(11) Uani 1 1 d . . . . .
H17A H 0.8535 0.1664 0.6821 0.025 Uiso 1 1 calc R . . . .
H17B H 0.9205 0.2041 0.7445 0.025 Uiso 1 1 calc R . . . .
C18 C 0.9807(4) 0.1909(3) 0.6251(4) 0.0274(13) Uani 1 1 d . . . . .
H18A H 0.9575 0.1874 0.5662 0.041 Uiso 1 1 calc GR . . . .
H18B H 1.0137 0.1542 0.6413 0.041 Uiso 1 1 calc GR . . . .
H18C H 1.0247 0.2245 0.6292 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.4632(4) 0.4741(2) 0.5789(3) 0.0127(9) Uani 1 1 d . . . . .
C20 C 0.3665(3) 0.4524(2) 0.6026(4) 0.0122(9) Uani 1 1 d . . . . .
C21 C 0.3114(4) 0.4228(2) 0.5413(3) 0.0188(11) Uani 1 1 d . . . . .
H21 H 0.3376 0.4144 0.4867 0.023 Uiso 1 1 calc R . . . .
C22 C 0.2185(4) 0.4056(3) 0.5600(4) 0.0191(11) Uani 1 1 d . . . . .
H22 H 0.1809 0.3867 0.5175 0.023 Uiso 1 1 calc R . . . .
C23 C 0.1805(4) 0.4161(2) 0.6409(4) 0.0188(11) Uani 1 1 d . . . . .
C24 C 0.2368(4) 0.4428(2) 0.7019(4) 0.0189(11) Uani 1 1 d . . . . .
H24 H 0.2119 0.4490 0.7577 0.023 Uiso 1 1 calc R . . . .
C25 C 0.3293(4) 0.4610(2) 0.6838(3) 0.0163(10) Uani 1 1 d . . . . .
H25 H 0.3669 0.4792 0.7269 0.020 Uiso 1 1 calc R . . . .
C26 C 0.0773(4) 0.4007(3) 0.6571(4) 0.0249(12) Uani 1 1 d . . . . .
H26A H 0.0620 0.3626 0.6286 0.030 Uiso 1 1 calc R . . . .
H26B H 0.0670 0.3956 0.7193 0.030 Uiso 1 1 calc R . . . .
C27 C 0.0120(5) 0.4488(3) 0.6239(6) 0.0446(19) Uani 1 1 d . . . . .
H27A H 0.0286 0.4581 0.5645 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.0191 0.4846 0.6591 0.067 Uiso 1 1 calc GR . . . .
H27C H -0.0540 0.4349 0.6266 0.067 Uiso 1 1 calc GR . . . .
C28 C 0.5425(3) 0.6036(2) 0.4715(3) 0.0107(9) Uani 1 1 d . . . . .
C29 C 0.4864(4) 0.6546(2) 0.4375(3) 0.0131(10) Uani 1 1 d . . . . .
C30 C 0.4499(4) 0.6526(2) 0.3549(3) 0.0145(10) Uani 1 1 d . . . . .
H30 H 0.4626 0.6193 0.3194 0.017 Uiso 1 1 calc R . . . .
C31 C 0.3946(4) 0.6994(2) 0.3244(3) 0.0147(10) Uani 1 1 d . . . . .
H31 H 0.3680 0.6970 0.2687 0.018 Uiso 1 1 calc R . . . .
C32 C 0.3778(4) 0.7497(2) 0.3739(3) 0.0151(10) Uani 1 1 d . . . . .
C33 C 0.4150(4) 0.7512(2) 0.4563(4) 0.0236(11) Uani 1 1 d . . . . .
H33 H 0.4039 0.7851 0.4913 0.028 Uiso 1 1 calc R . . . .
C34 C 0.4678(4) 0.7041(2) 0.4881(4) 0.0207(11) Uani 1 1 d . . . . .
H34 H 0.4915 0.7057 0.5450 0.025 Uiso 1 1 calc R . . . .
C35 C 0.3205(4) 0.8014(2) 0.3404(4) 0.0197(11) Uani 1 1 d . . . . .
H35A H 0.3049 0.7941 0.2796 0.024 Uiso 1 1 calc R . . . .
H35B H 0.3599 0.8379 0.3431 0.024 Uiso 1 1 calc R . . . .
C36 C 0.2285(4) 0.8121(3) 0.3896(4) 0.0272(13) Uani 1 1 d . . . . .
H36A H 0.1951 0.8464 0.3651 0.041 Uiso 1 1 calc GR . . . .
H36B H 0.2432 0.8200 0.4497 0.041 Uiso 1 1 calc GR . . . .
H36C H 0.1879 0.7768 0.3855 0.041 Uiso 1 1 calc GR . . . .
C37 C 0.6252(4) 0.4934(2) 0.8260(3) 0.0180(10) Uani 1 1 d . . . . .
H37A H 0.5556 0.4946 0.8232 0.027 Uiso 1 1 calc GR . . . .
H37B H 0.6450 0.4784 0.8820 0.027 Uiso 1 1 calc GR . . . .
H37C H 0.6495 0.4671 0.7811 0.027 Uiso 1 1 calc GR . . . .
C38 C 0.7950(4) 0.5483(3) 0.8017(5) 0.0328(15) Uani 1 1 d . . . . .
H38A H 0.8040 0.5208 0.7538 0.049 Uiso 1 1 calc GR . . . .
H38B H 0.8165 0.5295 0.8547 0.049 Uiso 1 1 calc GR . . . .
H38C H 0.8319 0.5846 0.7915 0.049 Uiso 1 1 calc GR . . . .
C39 C 0.5998(4) 0.3731(3) 0.2114(3) 0.0237(12) Uani 1 1 d . . . . .
H39A H 0.5330 0.3833 0.2013 0.036 Uiso 1 1 calc GR . . . .
H39B H 0.6106 0.3314 0.1960 0.036 Uiso 1 1 calc GR . . . .
H39C H 0.6405 0.3987 0.1764 0.036 Uiso 1 1 calc GR . . . .
C40 C 0.5434(5) 0.3341(3) 0.3661(4) 0.0318(15) Uani 1 1 d . . . . .
H40A H 0.5418 0.3390 0.4283 0.048 Uiso 1 1 calc GR . . . .
H40B H 0.5615 0.2931 0.3522 0.048 Uiso 1 1 calc GR . . . .
H40C H 0.4804 0.3425 0.3424 0.048 Uiso 1 1 calc GR . . . .
S3 S 0.78620(11) 0.21978(7) 0.25507(10) 0.0247(3) Uani 1 1 d . . . . .
O11 O 0.7532(3) 0.2790(2) 0.2878(3) 0.0361(11) Uani 1 1 d . . . . .
C41 C 0.8852(5) 0.2345(3) 0.1873(5) 0.0323(14) Uani 1 1 d . . . . .
H41A H 0.8668 0.2635 0.1436 0.048 Uiso 1 1 calc GR . . . .
H41B H 0.9055 0.1976 0.1597 0.048 Uiso 1 1 calc GR . . . .
H41C H 0.9376 0.2506 0.2214 0.048 Uiso 1 1 calc GR . . . .
C42 C 0.7051(5) 0.1990(3) 0.1741(4) 0.0288(13) Uani 1 1 d . . . . .
H42A H 0.7274 0.1625 0.1463 0.043 Uiso 1 1 calc GR . . . .
H42B H 0.7005 0.2309 0.1317 0.043 Uiso 1 1 calc GR . . . .
H42C H 0.6424 0.1920 0.1995 0.043 Uiso 1 1 calc GR . . . .
S4 S 0.46970(16) 0.10909(12) 0.34239(19) 0.0690(8) Uani 1 1 d . . . . .
O12 O 0.5231(4) 0.1571(3) 0.2970(4) 0.0544(16) Uani 1 1 d . . . . .
C43 C 0.3707(7) 0.0897(4) 0.2737(9) 0.078(4) Uani 1 1 d . . . . .
H43A H 0.3384 0.1260 0.2549 0.117 Uiso 1 1 calc GR . . . .
H43B H 0.3258 0.0646 0.3054 0.117 Uiso 1 1 calc GR . . . .
H43C H 0.3942 0.0679 0.2238 0.117 Uiso 1 1 calc GR . . . .
C44 C 0.3998(8) 0.1402(7) 0.4231(7) 0.089(4) Uani 1 1 d . . . . .
H44A H 0.4390 0.1667 0.4583 0.133 Uiso 1 1 calc GR . . . .
H44B H 0.3736 0.1085 0.4589 0.133 Uiso 1 1 calc GR . . . .
H44C H 0.3477 0.1630 0.3974 0.133 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
Cu1 Cu2 2.6021(8) . ?
Cu1 O1 1.942(4) . ?
Cu1 O3 2.008(4) . ?
Cu1 O5 1.941(4) . ?
Cu1 O7 1.991(3) . ?
Cu1 O9 2.130(4) . ?
Cu2 O2 2.005(3) . ?
Cu2 O4 1.954(4) . ?
Cu2 O6 1.991(4) . ?
Cu2 O8 1.934(3) . ?
Cu2 O10 2.108(4) . ?
S1 O9 1.510(4) . ?
S1 C37 1.792(5) . ?
S1 C38 1.787(7) . ?
S2 O10 1.510(4) . ?
S2 C39 1.787(5) . ?
S2 C40 1.769(6) . ?
O1 C1 1.264(6) . ?
O2 C1 1.258(6) . ?
O3 C10 1.262(6) . ?
O4 C10 1.251(6) . ?
O5 C19 1.265(6) . ?
O6 C19 1.265(6) . ?
O7 C28 1.266(6) . ?
O8 C28 1.270(6) . ?
C1 C2 1.500(7) . ?
C2 C3 1.393(8) . ?
C2 C7 1.378(7) . ?
C3 C4 1.385(8) . ?
C4 C5 1.399(9) . ?
C5 C6 1.390(8) . ?
C5 C8 1.518(8) . ?
C6 C7 1.399(8) . ?
C8 C9 1.503(9) . ?
C10 C11 1.503(7) . ?
C11 C12 1.397(7) . ?
C11 C16 1.383(7) . ?
C12 C13 1.396(7) . ?
C13 C14 1.394(7) . ?
C14 C15 1.388(8) . ?
C14 C17 1.504(7) . ?
C15 C16 1.374(7) . ?
C17 C18 1.525(8) . ?
C19 C20 1.491(7) . ?
C20 C21 1.401(7) . ?
C20 C25 1.387(8) . ?
C21 C22 1.394(8) . ?
C22 C23 1.393(8) . ?
C23 C24 1.379(8) . ?
C23 C26 1.513(8) . ?
C24 C25 1.392(7) . ?
C26 C27 1.511(9) . ?
C28 C29 1.489(7) . ?
C29 C30 1.391(7) . ?
C29 C34 1.392(7) . ?
C30 C31 1.394(7) . ?
C31 C32 1.390(7) . ?
C32 C33 1.391(8) . ?
C32 C35 1.510(7) . ?
C33 C34 1.386(7) . ?
C35 C36 1.525(8) . ?
S3 O11 1.500(4) . ?
S3 C41 1.781(7) . ?
S3 C42 1.767(6) . ?
S4 O12 1.494(6) . ?
S4 C43 1.812(12) . ?
S4 C44 1.747(11) . ?

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
O1 Cu1 Cu2 84.78(11) . . ?
O1 Cu1 O3 87.34(15) . . ?
O1 Cu1 O7 91.19(15) . . ?
O1 Cu1 O9 92.86(15) . . ?
O3 Cu1 Cu2 83.10(10) . . ?
O3 Cu1 O9 103.18(14) . . ?
O5 Cu1 Cu2 87.74(11) . . ?
O5 Cu1 O1 172.11(15) . . ?
O5 Cu1 O3 89.28(15) . . ?
O5 Cu1 O7 90.34(15) . . ?
O5 Cu1 O9 94.86(15) . . ?
O7 Cu1 Cu2 82.70(10) . . ?
O7 Cu1 O3 165.80(15) . . ?
O7 Cu1 O9 91.00(14) . . ?
O9 Cu1 Cu2 173.21(10) . . ?
O2 Cu2 Cu1 84.04(10) . . ?
O2 Cu2 O10 102.25(15) . . ?
O4 Cu2 Cu1 85.45(11) . . ?
O4 Cu2 O2 88.23(16) . . ?
O4 Cu2 O6 88.42(16) . . ?
O4 Cu2 O10 94.22(14) . . ?
O6 Cu2 Cu1 81.09(10) . . ?
O6 Cu2 O2 164.97(14) . . ?
O6 Cu2 O10 92.61(15) . . ?
O8 Cu2 Cu1 86.29(10) . . ?
O8 Cu2 O2 92.17(15) . . ?
O8 Cu2 O4 171.65(15) . . ?
O8 Cu2 O6 89.06(16) . . ?
O8 Cu2 O10 93.84(14) . . ?
O10 Cu2 Cu1 173.70(11) . . ?
O9 S1 C37 106.6(2) . . ?
O9 S1 C38 106.0(3) . . ?
C38 S1 C37 98.7(3) . . ?
O10 S2 C39 102.8(3) . . ?
O10 S2 C40 106.3(3) . . ?
C40 S2 C39 98.5(3) . . ?
C1 O1 Cu1 122.6(3) . . ?
C1 O2 Cu2 120.9(3) . . ?
C10 O3 Cu1 121.7(3) . . ?
C10 O4 Cu2 121.9(3) . . ?
C19 O5 Cu1 119.5(3) . . ?
C19 O6 Cu2 124.7(3) . . ?
C28 O7 Cu1 123.2(3) . . ?
C28 O8 Cu2 121.2(3) . . ?
S1 O9 Cu1 129.7(2) . . ?
S2 O10 Cu2 120.7(2) . . ?
O1 C1 C2 115.9(5) . . ?
O2 C1 O1 125.6(5) . . ?
O2 C1 C2 118.6(4) . . ?
C3 C2 C1 119.6(5) . . ?
C7 C2 C1 121.2(5) . . ?
C7 C2 C3 119.2(5) . . ?
C4 C3 C2 120.1(5) . . ?
C3 C4 C5 121.5(6) . . ?
C4 C5 C8 120.4(6) . . ?
C6 C5 C4 117.6(5) . . ?
C6 C5 C8 121.9(6) . . ?
C5 C6 C7 121.0(5) . . ?
C2 C7 C6 120.5(5) . . ?
C9 C8 C5 112.7(5) . . ?
O3 C10 C11 118.4(4) . . ?
O4 C10 O3 125.7(5) . . ?
O4 C10 C11 115.9(4) . . ?
C12 C11 C10 120.3(4) . . ?
C16 C11 C10 120.7(5) . . ?
C16 C11 C12 119.0(5) . . ?
C13 C12 C11 119.8(5) . . ?
C14 C13 C12 120.6(5) . . ?
C13 C14 C17 121.3(5) . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 C17 120.1(5) . . ?
C16 C15 C14 121.0(5) . . ?
C15 C16 C11 121.0(5) . . ?
C14 C17 C18 112.1(5) . . ?
O5 C19 C20 117.6(4) . . ?
O6 C19 O5 124.9(5) . . ?
O6 C19 C20 117.4(5) . . ?
C21 C20 C19 119.3(5) . . ?
C25 C20 C19 121.8(5) . . ?
C25 C20 C21 118.9(5) . . ?
C22 C21 C20 120.5(5) . . ?
C23 C22 C21 120.2(5) . . ?
C22 C23 C26 118.8(5) . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 C26 122.3(5) . . ?
C23 C24 C25 121.6(5) . . ?
C20 C25 C24 119.9(5) . . ?
C27 C26 C23 111.2(5) . . ?
O7 C28 O8 124.7(4) . . ?
O7 C28 C29 118.0(4) . . ?
O8 C28 C29 117.3(4) . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 C34 119.0(5) . . ?
C34 C29 C28 120.8(5) . . ?
C29 C30 C31 120.0(5) . . ?
C32 C31 C30 121.2(5) . . ?
C31 C32 C33 118.3(5) . . ?
C31 C32 C35 121.6(5) . . ?
C33 C32 C35 120.2(5) . . ?
C34 C33 C32 121.0(5) . . ?
C33 C34 C29 120.5(5) . . ?
C32 C35 C36 113.5(5) . . ?
O11 S3 C41 106.2(3) . . ?
O11 S3 C42 106.2(3) . . ?
C42 S3 C41 97.3(3) . . ?
O12 S4 C43 106.2(5) . . ?
O12 S4 C44 109.7(6) . . ?
C44 S4 C43 95.3(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
