# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_130917f1

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H26 Cu3 O16 S2'
_chemical_formula_moiety         'C16 H26 Cu3 O16 S2'
_chemical_formula_weight         729.13
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   5.712(4)
_cell_length_b                   8.741(6)
_cell_length_c                   27.100(16)
_cell_angle_alpha                97.596(9)
_cell_angle_beta                 91.516(6)
_cell_angle_gamma                100.966(10)
_cell_volume                     1314.8(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2432
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      25.00
_cell_measurement_temperature    250
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             738.00
_exptl_absorpt_coefficient_mu    2.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_T_max  0.673

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      250
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.706
_diffrn_reflns_number            7958
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4439
_reflns_number_gt                2925
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1330
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4439
_refine_ls_number_parameters     337
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0536P)²+1.3299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 0.5000 0.5000 0.0181(3) Uani 0.5 1 d . . .
Cu2 Cu 0.51574(11) 0.42788(8) 0.54647(2) 0.0197(2) Uani 1.0 2 d . . .
Cu3 Cu 0.5000 0.0000 1.0000 0.0201(3) Uani 0.5 1 d . . .
Cu4 Cu 0.98666(12) 0.09007(8) 0.95716(3) 0.0229(2) Uani 1.0 2 d . . .
S5 S 0.7636(3) 0.98604(16) 0.59081(6) 0.0233(4) Uani 1.0 2 d . . .
S6 S 0.7490(3) 0.52052(17) 0.90286(6) 0.0259(4) Uani 1.0 2 d . . .
O7 O 0.7222(8) 0.4882(5) 0.60564(14) 0.0286(10) Uani 1.0 2 d . . .
O8 O 0.7068(6) 0.5872(4) 0.51077(13) 0.0194(9) Uani 1.0 2 d . . .
O9 O 0.8776(7) 1.1489(5) 0.58817(16) 0.0328(11) Uani 1.0 2 d . . .
O10 O 0.7788(8) 0.0532(5) 0.89743(14) 0.0310(10) Uani 1.0 2 d . . .
O11 O 0.3450(7) 0.2467(5) 0.57675(17) 0.0349(11) Uani 1.0 2 d . . .
O12 O 1.0793(7) 0.5140(5) 0.57127(14) 0.0247(10) Uani 1.0 2 d . . .
O13 O 0.8729(8) 0.8768(5) 0.55935(16) 0.0339(11) Uani 1.0 2 d . . .
O14 O 0.7597(7) 0.2527(5) 1.00673(14) 0.0274(10) Uani 1.0 2 d . . .
O15 O 0.5044(7) 0.9626(5) 0.58159(16) 0.0332(11) Uani 1.0 2 d . . .
O17 O 0.7354(7) 0.2552(5) 0.50049(14) 0.0252(10) Uani 1.0 2 d . . .
O18 O 0.6315(8) 0.3977(6) 0.92975(16) 0.0424(12) Uani 1.0 2 d . . .
O20 O 1.1676(8) 0.2786(6) 0.9342(2) 0.0530(15) Uani 1.0 2 d . . .
O22 O 0.4237(8) 0.0009(5) 0.93010(14) 0.0308(11) Uani 1.0 2 d . . .
O23 O 0.7933(6) -0.0845(5) 0.98623(13) 0.0212(9) Uani 1.0 2 d . . .
O24 O 1.0089(8) 0.5356(5) 0.90761(16) 0.0360(11) Uani 1.0 2 d . . .
O27 O 0.6675(9) 0.6658(5) 0.91503(18) 0.0482(14) Uani 1.0 2 d . . .
C21 C 0.6630(11) 0.4572(7) 0.8388(3) 0.0279(15) Uani 1.0 2 d . . .
C25 C 0.9488(11) 0.5116(7) 0.6081(2) 0.0234(14) Uani 1.0 2 d . . .
C26 C 0.4007(15) 0.4488(11) 0.7691(3) 0.065(3) Uani 1.0 2 d . . .
C28 C 0.5571(11) 0.0178(8) 0.8942(3) 0.0293(15) Uani 1.0 2 d . . .
C29 C 0.7236(16) 0.3165(10) 0.7606(3) 0.060(3) Uani 1.0 2 d . . .
C30 C 0.5320(17) 0.3603(11) 0.7398(3) 0.063(3) Uani 1.0 2 d . . .
C31 C 0.8128(10) 0.9525(7) 0.6530(3) 0.0256(14) Uani 1.0 2 d . . .
C32 C 0.7911(13) 0.3651(9) 0.8105(3) 0.0471(19) Uani 1.0 2 d . . .
C36 C 1.0716(15) 0.9773(11) 0.7244(3) 0.061(3) Uani 1.0 2 d . . .
C37 C 0.4336(14) -0.0029(11) 0.8432(3) 0.058(3) Uani 1.0 2 d . . .
C41 C 0.4660(14) 0.4991(9) 0.8186(3) 0.0471(19) Uani 1.0 2 d . . .
C42 C 1.0324(13) 1.0095(9) 0.6772(3) 0.049(2) Uani 1.0 2 d . . .
C43 C 1.0667(11) 0.5323(9) 0.6591(2) 0.0393(18) Uani 1.0 2 d . . .
C44 C 0.6365(13) 0.8637(9) 0.6756(3) 0.0462(19) Uani 1.0 2 d . . .
C45 C 0.8934(16) 0.8891(11) 0.7479(3) 0.062(3) Uani 1.0 2 d . . .
C46 C 0.6781(15) 0.8335(11) 0.7236(3) 0.063(3) Uani 1.0 2 d . . .
H26 H 0.2627 0.4758 0.7549 0.0786 Uiso 1.0 2 calc R . .
H29 H 0.8119 0.2521 0.7407 0.0717 Uiso 1.0 2 calc R . .
H30 H 0.4892 0.3299 0.7053 0.0760 Uiso 1.0 2 calc R . .
H32 H 0.9254 0.3345 0.8250 0.0565 Uiso 1.0 2 calc R . .
H36 H 1.2235 1.0163 0.7413 0.0735 Uiso 1.0 2 calc R . .
H37A H 0.5533 0.0166 0.8183 0.0698 Uiso 1.0 2 calc R . .
H37B H 0.3259 0.0718 0.8428 0.0698 Uiso 1.0 2 calc R . .
H37C H 0.3416 -0.1106 0.8353 0.0698 Uiso 1.0 2 calc R . .
H41 H 0.3759 0.5620 0.8386 0.0565 Uiso 1.0 2 calc R . .
H42 H 1.1558 1.0708 0.6614 0.0589 Uiso 1.0 2 calc R . .
H43A H 1.2403 0.5485 0.6566 0.0472 Uiso 1.0 2 calc R . .
H43B H 1.0117 0.4381 0.6748 0.0472 Uiso 1.0 2 calc R . .
H43C H 1.0255 0.6240 0.6793 0.0472 Uiso 1.0 2 calc R . .
H44 H 0.4857 0.8226 0.6585 0.0554 Uiso 1.0 2 calc R . .
H45 H 0.9215 0.8676 0.7808 0.0738 Uiso 1.0 2 calc R . .
H46 H 0.5541 0.7731 0.7396 0.0751 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 O8 1.981(4) yes . .
Cu1 O8 1.981(4) yes . 2_766
Cu1 O12 1.955(4) yes . .
Cu1 O12 1.955(4) yes . 2_766
Cu2 O7 1.918(4) yes . .
Cu2 O8 1.975(4) yes . .
Cu2 O8 1.954(4) yes . 2_666
Cu2 O11 1.983(5) yes . .
Cu3 O22 1.934(4) yes . .
Cu3 O22 1.934(4) yes . 2_657
Cu3 O23 1.980(4) yes . .
Cu3 O23 1.980(4) yes . 2_657
Cu4 O10 1.936(4) yes . .
Cu4 O20 1.957(5) yes . .
Cu4 O23 1.973(4) yes . .
Cu4 O23 1.969(4) yes . 2_757
S5 O9 1.460(5) yes . .
S5 O13 1.438(5) yes . .
S5 O15 1.466(5) yes . .
S5 C31 1.773(7) yes . .
S6 O18 1.447(5) yes . .
S6 O24 1.466(5) yes . .
S6 O27 1.435(6) yes . .
S6 C21 1.778(6) yes . .
O7 C25 1.270(8) yes . .
O10 C28 1.243(8) yes . .
O12 C25 1.262(7) yes . .
O22 C28 1.258(8) yes . .
C21 C32 1.364(10) yes . .
C21 C41 1.370(11) yes . .
C25 C43 1.494(8) yes . .
C26 C30 1.371(13) yes . .
C26 C41 1.375(11) yes . .
C28 C37 1.509(9) yes . .
C29 C30 1.358(14) yes . .
C29 C32 1.386(11) yes . .
C31 C42 1.373(9) yes . .
C31 C44 1.361(9) yes . .
C36 C42 1.367(12) yes . .
C36 C45 1.379(12) yes . .
C44 C46 1.385(12) yes . .
C45 C46 1.352(12) yes . .
C26 H26 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C36 H36 0.950 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43A 0.980 no . .
C43 H43B 0.980 no . .
C43 H43C 0.980 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O8 Cu1 O8 180.0(2) yes . . 2_766
O8 Cu1 O12 93.64(16) yes . . .
O8 Cu1 O12 86.36(16) yes . . 2_766
O8 Cu1 O12 86.36(16) yes 2_766 . .
O8 Cu1 O12 93.64(16) yes 2_766 . 2_766
O12 Cu1 O12 180.0(3) yes . . 2_766
O7 Cu2 O8 92.96(16) yes . . .
O7 Cu2 O8 167.59(18) yes . . 2_666
O7 Cu2 O11 88.83(18) yes . . .
O8 Cu2 O8 81.42(15) yes . . 2_666
O8 Cu2 O11 172.14(17) yes . . .
O8 Cu2 O11 98.25(17) yes 2_666 . .
O22 Cu3 O22 180.0(3) yes . . 2_657
O22 Cu3 O23 92.96(17) yes . . .
O22 Cu3 O23 87.04(17) yes . . 2_657
O22 Cu3 O23 87.04(17) yes 2_657 . .
O22 Cu3 O23 92.96(17) yes 2_657 . 2_657
O23 Cu3 O23 180.0(2) yes . . 2_657
O10 Cu4 O20 89.5(2) yes . . .
O10 Cu4 O23 93.00(16) yes . . .
O10 Cu4 O23 168.62(18) yes . . 2_757
O20 Cu4 O23 173.75(19) yes . . .
O20 Cu4 O23 97.13(19) yes . . 2_757
O23 Cu4 O23 81.39(15) yes . . 2_757
O9 S5 O13 111.7(3) yes . . .
O9 S5 O15 110.9(3) yes . . .
O9 S5 C31 106.7(3) yes . . .
O13 S5 O15 113.6(3) yes . . .
O13 S5 C31 106.8(3) yes . . .
O15 S5 C31 106.7(3) yes . . .
O18 S6 O24 110.6(3) yes . . .
O18 S6 O27 112.8(3) yes . . .
O18 S6 C21 106.4(3) yes . . .
O24 S6 O27 114.3(3) yes . . .
O24 S6 C21 106.7(3) yes . . .
O27 S6 C21 105.4(3) yes . . .
Cu2 O7 C25 126.9(4) yes . . .
Cu1 O8 Cu2 101.37(18) yes . . .
Cu1 O8 Cu2 118.06(18) yes . . 2_666
Cu2 O8 Cu2 98.58(15) yes . . 2_666
Cu4 O10 C28 127.7(4) yes . . .
Cu1 O12 C25 131.2(4) yes . . .
Cu3 O22 C28 130.7(4) yes . . .
Cu3 O23 Cu4 100.77(19) yes . . .
Cu3 O23 Cu4 118.37(18) yes . . 2_757
Cu4 O23 Cu4 98.61(15) yes . . 2_757
S6 C21 C32 119.7(6) yes . . .
S6 C21 C41 119.5(5) yes . . .
C32 C21 C41 120.8(6) yes . . .
O7 C25 O12 125.3(6) yes . . .
O7 C25 C43 116.4(5) yes . . .
O12 C25 C43 118.2(6) yes . . .
C30 C26 C41 120.9(9) yes . . .
O10 C28 O22 125.8(6) yes . . .
O10 C28 C37 117.9(6) yes . . .
O22 C28 C37 116.3(6) yes . . .
C30 C29 C32 120.4(8) yes . . .
C26 C30 C29 119.5(8) yes . . .
S5 C31 C42 119.8(5) yes . . .
S5 C31 C44 119.8(5) yes . . .
C42 C31 C44 120.3(7) yes . . .
C21 C32 C29 119.4(8) yes . . .
C42 C36 C45 120.8(7) yes . . .
C21 C41 C26 119.0(8) yes . . .
C31 C42 C36 119.4(7) yes . . .
C31 C44 C46 119.6(7) yes . . .
C36 C45 C46 119.3(8) yes . . .
C44 C46 C45 120.6(8) yes . . .
C30 C26 H26 119.561 no . . .
C41 C26 H26 119.542 no . . .
C30 C29 H29 119.823 no . . .
C32 C29 H29 119.819 no . . .
C26 C30 H30 120.243 no . . .
C29 C30 H30 120.251 no . . .
C21 C32 H32 120.283 no . . .
C29 C32 H32 120.296 no . . .
C42 C36 H36 119.605 no . . .
C45 C36 H36 119.613 no . . .
C28 C37 H37A 109.471 no . . .
C28 C37 H37B 109.479 no . . .
C28 C37 H37C 109.478 no . . .
H37A C37 H37B 109.458 no . . .
H37A C37 H37C 109.468 no . . .
H37B C37 H37C 109.473 no . . .
C21 C41 H41 120.511 no . . .
C26 C41 H41 120.512 no . . .
C31 C42 H42 120.311 no . . .
C36 C42 H42 120.301 no . . .
C25 C43 H43A 109.466 no . . .
C25 C43 H43B 109.467 no . . .
C25 C43 H43C 109.468 no . . .
H43A C43 H43B 109.477 no . . .
H43A C43 H43C 109.469 no . . .
H43B C43 H43C 109.479 no . . .
C31 C44 H44 120.179 no . . .
C46 C44 H44 120.175 no . . .
C36 C45 H45 120.374 no . . .
C46 C45 H45 120.375 no . . .
C44 C46 H46 119.699 no . . .
C45 C46 H46 119.696 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O8 Cu1 O12 C25 26.5(4) no . . . .
O12 Cu1 O8 Cu2 -61.84(16) no . . . .
O12 Cu1 O8 Cu2 -168.1(2) no . . . 2_666
O8 Cu1 O12 C25 153.5(4) no . . 2_766 2_766
O12 Cu1 O8 Cu2 118.16(16) no 2_766 . . .
O12 Cu1 O8 Cu2 11.9(2) no 2_766 . . 2_666
O8 Cu1 O12 C25 -153.5(4) no 2_766 . . .
O12 Cu1 O8 Cu2 -118.16(16) no . . 2_766 2_766
O12 Cu1 O8 Cu2 -11.9(2) no . . 2_766 1_655
O8 Cu1 O12 C25 -26.5(4) no 2_766 . 2_766 2_766
O12 Cu1 O8 Cu2 61.84(16) no 2_766 . 2_766 2_766
O12 Cu1 O8 Cu2 168.1(2) no 2_766 . 2_766 1_655
O7 Cu2 O8 Cu1 70.09(18) no . . . .
O7 Cu2 O8 Cu2 -168.88(18) no . . . 2_666
O8 Cu2 O7 C25 -46.9(4) no . . . .
O11 Cu2 O7 C25 125.4(4) no . . . .
O8 Cu2 O8 Cu1 -107.8(2) no . . 2_666 1_455
O8 Cu2 O8 Cu2 0.00(16) no . . 2_666 2_666
O8 Cu2 O8 Cu1 -121.04(17) no 2_666 . . .
O8 Cu2 O8 Cu2 0.00(16) no 2_666 . . 2_666
O11 Cu2 O8 Cu1 80.1(3) no . . 2_666 1_455
O11 Cu2 O8 Cu2 -172.06(17) no . . 2_666 2_666
O22 Cu3 O23 Cu4 64.46(17) no . . . .
O22 Cu3 O23 Cu4 170.5(2) no . . . 2_757
O23 Cu3 O22 C28 -29.7(4) no . . . .
O22 Cu3 O23 Cu4 115.54(17) no . . 2_657 2_657
O22 Cu3 O23 Cu4 9.5(2) no . . 2_657 1_455
O23 Cu3 O22 C28 150.3(4) no 2_657 . . .
O22 Cu3 O23 Cu4 -115.54(17) no 2_657 . . .
O22 Cu3 O23 Cu4 -9.5(2) no 2_657 . . 2_757
O23 Cu3 O22 C28 -150.3(4) no . . 2_657 2_657
O22 Cu3 O23 Cu4 -64.46(17) no 2_657 . 2_657 2_657
O22 Cu3 O23 Cu4 -170.5(2) no 2_657 . 2_657 1_455
O23 Cu3 O22 C28 29.7(4) no 2_657 . 2_657 2_657
O20 Cu4 O10 C28 -134.4(4) no . . . .
O10 Cu4 O23 Cu3 -68.76(18) no . . . .
O10 Cu4 O23 Cu4 170.04(18) no . . . 2_757
O23 Cu4 O10 C28 39.9(4) no . . . .
O20 Cu4 O23 Cu3 -78.9(3) no . . 2_757 1_655
O20 Cu4 O23 Cu4 173.87(19) no . . 2_757 2_757
O23 Cu4 O23 Cu3 107.2(3) no . . 2_757 1_655
O23 Cu4 O23 Cu4 0.00(16) no . . 2_757 2_757
O23 Cu4 O23 Cu3 121.20(17) no 2_757 . . .
O23 Cu4 O23 Cu4 0.00(16) no 2_757 . . 2_757
O9 S5 C31 C42 -42.1(5) no . . . .
O9 S5 C31 C44 141.2(4) no . . . .
O13 S5 C31 C42 77.5(5) no . . . .
O13 S5 C31 C44 -99.3(5) no . . . .
O15 S5 C31 C42 -160.7(4) no . . . .
O15 S5 C31 C44 22.5(5) no . . . .
O18 S6 C21 C32 -87.2(5) no . . . .
O18 S6 C21 C41 91.5(5) no . . . .
O24 S6 C21 C32 30.8(5) no . . . .
O24 S6 C21 C41 -150.4(4) no . . . .
O27 S6 C21 C32 152.8(4) no . . . .
O27 S6 C21 C41 -28.5(5) no . . . .
Cu2 O7 C25 O12 7.3(9) no . . . .
Cu2 O7 C25 C43 -170.5(3) no . . . .
Cu4 O10 C28 O22 1.0(10) no . . . .
Cu4 O10 C28 C37 179.2(3) no . . . .
Cu1 O12 C25 O7 5.0(9) no . . . .
Cu1 O12 C25 C43 -177.2(3) no . . . .
Cu3 O22 C28 O10 -7.2(10) no . . . .
Cu3 O22 C28 C37 174.6(3) no . . . .
S6 C21 C32 C29 -179.8(4) no . . . .
S6 C21 C41 C26 -179.7(4) no . . . .
C32 C21 C41 C26 -0.9(10) no . . . .
C41 C21 C32 C29 1.4(10) no . . . .
C30 C26 C41 C21 -1.1(12) no . . . .
C41 C26 C30 C29 2.7(13) no . . . .
C30 C29 C32 C21 0.1(12) no . . . .
C32 C29 C30 C26 -2.1(12) no . . . .
S5 C31 C42 C36 -177.3(5) no . . . .
S5 C31 C44 C46 178.0(5) no . . . .
C42 C31 C44 C46 1.2(10) no . . . .
C44 C31 C42 C36 -0.5(11) no . . . .
C42 C36 C45 C46 0.3(14) no . . . .
C45 C36 C42 C31 -0.3(13) no . . . .
C31 C44 C46 C45 -1.2(12) no . . . .
C36 C45 C46 C44 0.4(14) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu1 Cu2 3.374(2) no . 1_655
Cu1 Cu2 3.0603(19) no . 2_766
Cu1 O7 3.314(5) no . .
Cu1 O7 3.314(5) no . 2_766
Cu1 C25 2.943(6) no . 2_766
Cu2 O12 2.811(5) no . 1_455
Cu2 O12 3.195(5) no . .
Cu3 Cu4 3.392(2) no . 1_455
Cu3 Cu4 3.0454(19) no . 2_657
Cu3 O10 3.282(5) no . .
Cu3 O10 3.282(5) no . 2_657
Cu3 C28 2.915(7) no . 2_657
Cu4 O22 3.203(5) no . .
Cu4 O22 2.839(5) no . 1_655
O8 C25 3.151(8) no . .
O9 C42 3.028(10) no . .
O11 O12 3.035(7) no . 1_455
O11 C25 3.576(8) no . 1_455
O13 C42 3.293(9) no . .
O13 C44 3.467(9) no . .
O15 C44 2.921(9) no . .
O18 C32 3.371(9) no . .
O18 C41 3.409(9) no . .
O20 O22 3.055(7) no . 1_655
O20 C28 3.568(9) no . 1_655
O23 C28 3.116(8) no . .
O24 C32 2.962(8) no . .
O27 C41 2.910(8) no . .
C21 C30 2.743(10) no . .
C26 C32 2.734(13) no . .
C29 C41 2.746(12) no . .
C31 C45 2.747(11) no . .
C36 C44 2.731(11) no . .
C42 C46 2.739(11) no . .
Cu1 O17 2.375(4) no . .
Cu1 O17 2.375(4) no . 2_766
Cu2 O17 2.390(4) no . .
Cu3 O14 2.397(4) no . .
Cu3 O14 2.397(4) no . 2_657
Cu4 O14 2.407(5) no . .
O7 O9 3.234(7) no . 1_545
O7 O17 3.288(6) no . .
O8 O13 2.680(6) no . .
O8 O17 2.914(6) no . .
O8 O17 3.125(6) no . 2_666
O8 O17 3.261(6) no . 2_766
O9 O7 3.234(7) no . 1_565
O9 O11 3.330(7) no . 1_565
O9 O11 2.683(6) no . 1_665
O9 O12 3.276(6) no . 1_565
O9 O17 2.817(7) no . 1_565
O9 C25 3.091(7) no . 1_565
O9 C43 3.592(8) no . 1_565
O10 O14 3.248(6) no . .
O10 O18 3.293(7) no . .
O10 O27 3.424(7) no . 1_545
O11 O9 2.683(6) no . 1_445
O11 O9 3.330(7) no . 1_545
O11 O15 2.820(7) no . 1_545
O11 O17 3.077(6) no . .
O12 O9 3.276(6) no . 1_545
O12 O17 3.101(5) no . .
O12 O17 3.051(6) no . 2_766
O13 O8 2.680(6) no . .
O13 O15 3.560(7) no . 1_655
O13 O17 3.106(6) no . 2_766
O14 Cu3 2.397(4) no . .
O14 Cu4 2.407(5) no . .
O14 O10 3.248(6) no . .
O14 O18 2.732(7) no . .
O14 O20 3.082(7) no . .
O14 O22 3.133(5) no . .
O14 O22 3.026(6) no . 2_657
O14 O23 2.970(6) no . .
O14 O23 3.243(6) no . 2_657
O14 O23 3.193(6) no . 2_757
O14 O24 2.886(6) no . 2_767
O14 O27 3.390(7) no . 2_667
O14 C28 3.480(7) no . .
O15 O11 2.820(7) no . 1_565
O15 O13 3.560(7) no . 1_455
O15 O17 2.859(6) no . 2_666
O17 Cu1 2.375(4) no . .
O17 Cu2 2.390(4) no . .
O17 O7 3.288(6) no . .
O17 O8 2.914(6) no . .
O17 O8 3.125(6) no . 2_666
O17 O8 3.261(6) no . 2_766
O17 O9 2.817(7) no . 1_545
O17 O11 3.077(6) no . .
O17 O12 3.101(5) no . .
O17 O12 3.051(6) no . 2_766
O17 O13 3.106(6) no . 2_766
O17 O15 2.859(6) no . 2_666
O17 C25 3.474(7) no . .
O18 O10 3.293(7) no . .
O18 O14 2.732(7) no . .
O18 O20 2.668(7) no . 1_455
O18 O20 3.421(8) no . .
O18 O22 3.447(7) no . .
O18 C28 3.276(8) no . .
O20 O14 3.082(7) no . .
O20 O18 3.421(8) no . .
O20 O18 2.668(7) no . 1_655
O20 O24 2.749(8) no . .
O22 O14 3.133(5) no . .
O22 O14 3.026(6) no . 2_657
O22 O18 3.447(7) no . .
O22 O27 3.457(7) no . 1_545
O23 O14 2.970(6) no . .
O23 O14 3.243(6) no . 2_657
O23 O14 3.193(6) no . 2_757
O23 O27 2.687(6) no . 1_545
O24 O14 2.886(6) no . 2_767
O24 O20 2.749(8) no . .
O27 O10 3.424(7) no . 1_565
O27 O14 3.390(7) no . 2_667
O27 O22 3.457(7) no . 1_565
O27 O23 2.687(6) no . 1_565
O27 C28 3.371(9) no . 1_565
C25 O9 3.091(7) no . 1_545
C25 O17 3.474(7) no . .
C28 O14 3.480(7) no . .
C28 O18 3.276(8) no . .
C28 O27 3.371(9) no . 1_545
C43 O9 3.592(8) no . 1_545
Cu2 H43A 3.5413 no . 1_455
S5 H42 2.8268 no . .
S5 H44 2.8122 no . .
S6 H32 2.8179 no . .
S6 H41 2.8238 no . .
O7 H43A 3.2131 no . 1_455
O7 H43A 3.1525 no . .
O7 H43B 2.6016 no . .
O7 H43C 2.6084 no . .
O9 H42 2.7444 no . .
O10 H37A 2.4237 no . .
O10 H37B 2.9888 no . .
O10 H37B 3.4784 no . 1_655
O10 H37C 2.9841 no . .
O11 H43A 3.3408 no . 1_455
O12 H43A 2.4249 no . .
O12 H43B 2.9858 no . .
O12 H43C 3.0014 no . .
O13 H42 3.2576 no . .
O13 H44 3.5474 no . .
O15 H44 2.5470 no . .
O18 H32 3.3726 no . .
O18 H41 3.4418 no . .
O20 H37B 3.1272 no . 1_655
O22 H37A 3.1519 no . .
O22 H37B 2.5971 no . .
O22 H37C 2.6223 no . .
O24 H32 2.6297 no . .
O27 H41 2.5761 no . .
C21 H26 3.2225 no . .
C21 H29 3.2316 no . .
C26 H29 3.2169 no . .
C29 H26 3.2133 no . .
C30 H32 3.2375 no . .
C30 H41 3.2462 no . .
C31 H36 3.2233 no . .
C31 H46 3.2291 no . .
C32 H30 3.2410 no . .
C32 H41 3.2351 no . .
C36 H46 3.2164 no . .
C41 H30 3.2449 no . .
C41 H32 3.2346 no . .
C42 H44 3.2299 no . .
C42 H45 3.2442 no . .
C44 H42 3.2291 no . .
C44 H45 3.2379 no . .
C45 H42 3.2455 no . .
C45 H44 3.2318 no . .
C46 H36 3.2118 no . .
H26 H30 2.3184 no . .
H26 H41 2.3256 no . .
H29 H30 2.3097 no . .
H29 H32 2.3377 no . .
H36 H42 2.3159 no . .
H36 H45 2.3287 no . .
H44 H46 2.3333 no . .
H45 H46 2.3027 no . .
O7 H30 3.3856 no . .
O7 H44 3.5938 no . .
O9 H43B 3.1765 no . 1_565
O10 H32 3.3439 no . .
O10 H45 3.5469 no . 1_545
O11 H30 3.5068 no . .
O11 H42 3.0365 no . 1_445
O15 H42 3.1520 no . 1_455
O18 H37B 3.5819 no . .
O20 H32 3.3676 no . .
O24 H41 2.8438 no . 1_655
C21 H37B 3.5647 no . .
C26 H29 3.4889 no . 1_455
C26 H32 3.2015 no . 1_455
C26 H43A 3.4277 no . 1_455
C26 H43B 3.3209 no . 1_455
C26 H46 3.0218 no . .
C29 H26 3.1453 no . 1_655
C29 H36 3.4677 no . 1_445
C29 H37A 3.2345 no . .
C29 H43B 3.0702 no . .
C30 H36 3.1887 no . 1_445
C30 H42 3.4367 no . 1_445
C30 H43A 3.5206 no . 1_455
C30 H43B 3.3072 no . .
C30 H46 3.5873 no . .
C31 H29 3.2971 no . 1_565
C31 H43C 3.4708 no . .
C32 H26 3.1734 no . 1_655
C32 H37A 3.1274 no . .
C32 H37B 3.5384 no . .
C32 H41 3.4686 no . 1_655
C36 H29 3.0454 no . 1_565
C36 H37B 3.4171 no . 1_665
C36 H37C 3.5781 no . 1_665
C36 H43C 3.1267 no . .
C36 H44 3.3795 no . 1_655
C36 H46 3.5995 no . 1_655
C37 H36 3.0198 no . 1_445
C37 H45 3.2667 no . 1_445
C37 H45 3.5852 no . 1_545
C37 H46 3.3679 no . 1_545
C41 H32 3.1686 no . 1_455
C41 H37C 3.5889 no . 1_565
C41 H46 3.3951 no . .
C42 H29 3.0345 no . 1_565
C42 H30 3.4326 no . 1_665
C42 H43C 3.3698 no . .
C42 H44 3.3307 no . 1_655
C43 H26 2.9391 no . 1_655
C43 H30 3.5463 no . 1_655
C43 H44 3.1413 no . 1_655
C44 H29 3.5604 no . 1_565
C44 H36 3.3622 no . 1_455
C44 H43A 3.1886 no . 1_455
C44 H43C 3.3389 no . .
C45 H29 3.3234 no . 1_565
C45 H37A 3.0190 no . 1_565
C45 H37B 3.5137 no . 1_665
C45 H37C 3.4400 no . 1_665
C45 H43C 2.9985 no . .
C46 H29 3.5579 no . 1_565
C46 H36 3.3112 no . 1_455
C46 H37A 3.0169 no . 1_565
C46 H43A 3.4568 no . 1_455
C46 H43C 3.1076 no . .
H26 C29 3.1453 no . 1_455
H26 C32 3.1734 no . 1_455
H26 C43 2.9391 no . 1_455
H26 H29 2.9042 no . 1_455
H26 H32 2.9578 no . 1_455
H26 H43A 2.8255 no . 1_455
H26 H43B 2.5187 no . 1_455
H26 H43C 2.9896 no . 1_455
H26 H46 2.8939 no . .
H29 C26 3.4889 no . 1_655
H29 C31 3.2971 no . 1_545
H29 C36 3.0454 no . 1_545
H29 C42 3.0345 no . 1_545
H29 C44 3.5604 no . 1_545
H29 C45 3.3234 no . 1_545
H29 C46 3.5579 no . 1_545
H29 H26 2.9042 no . 1_655
H29 H36 3.5943 no . 1_445
H29 H36 3.4102 no . 1_545
H29 H37A 3.3160 no . .
H29 H42 3.3916 no . 1_545
H29 H43B 2.7023 no . .
H30 O7 3.3856 no . .
H30 O11 3.5068 no . .
H30 C42 3.4326 no . 1_445
H30 C43 3.5463 no . 1_455
H30 H36 3.1571 no . 1_445
H30 H42 2.7751 no . 1_445
H30 H43A 3.0031 no . 1_455
H30 H43B 3.1761 no . 1_455
H30 H43B 3.1221 no . .
H32 O10 3.3439 no . .
H32 O20 3.3676 no . .
H32 C26 3.2015 no . 1_655
H32 C41 3.1686 no . 1_655
H32 H26 2.9578 no . 1_655
H32 H37A 3.1422 no . .
H32 H41 2.9192 no . 1_655
H36 C29 3.4677 no . 1_665
H36 C30 3.1887 no . 1_665
H36 C37 3.0198 no . 1_665
H36 C44 3.3622 no . 1_655
H36 C46 3.3112 no . 1_655
H36 H29 3.4102 no . 1_565
H36 H29 3.5943 no . 1_665
H36 H30 3.1571 no . 1_665
H36 H37A 2.7742 no . 1_665
H36 H37B 2.7571 no . 1_665
H36 H37C 3.0185 no . 1_665
H36 H43C 3.5713 no . .
H36 H44 3.2062 no . 1_655
H36 H46 3.0967 no . 1_655
H37A C29 3.2345 no . .
H37A C32 3.1274 no . .
H37A C45 3.0190 no . 1_545
H37A C46 3.0169 no . 1_545
H37A H29 3.3160 no . .
H37A H32 3.1422 no . .
H37A H36 2.7742 no . 1_445
H37A H45 2.8216 no . 1_545
H37A H46 2.8072 no . 1_545
H37B O18 3.5819 no . .
H37B C21 3.5647 no . .
H37B C32 3.5384 no . .
H37B C36 3.4171 no . 1_445
H37B C45 3.5137 no . 1_445
H37B H36 2.7571 no . 1_445
H37B H45 2.9632 no . 1_445
H37C C36 3.5781 no . 1_445
H37C C41 3.5889 no . 1_545
H37C C45 3.4400 no . 1_445
H37C H36 3.0185 no . 1_445
H37C H41 2.9187 no . 1_545
H37C H45 2.7455 no . 1_445
H37C H46 3.0270 no . 1_545
H41 O24 2.8438 no . 1_455
H41 C32 3.4686 no . 1_455
H41 H32 2.9192 no . 1_455
H41 H37C 2.9187 no . 1_565
H41 H46 3.5170 no . .
H42 O11 3.0365 no . 1_665
H42 O15 3.1520 no . 1_655
H42 C30 3.4367 no . 1_665
H42 H29 3.3916 no . 1_565
H42 H30 2.7751 no . 1_665
H42 H43B 3.4402 no . 1_565
H42 H44 3.1274 no . 1_655
H43A C26 3.4277 no . 1_655
H43A C30 3.5206 no . 1_655
H43A C44 3.1886 no . 1_655
H43A C46 3.4568 no . 1_655
H43A H26 2.8255 no . 1_655
H43A H30 3.0031 no . 1_655
H43A H44 2.5285 no . 1_655
H43A H46 3.0678 no . 1_655
H43B O9 3.1765 no . 1_545
H43B C26 3.3209 no . 1_655
H43B C29 3.0702 no . .
H43B C30 3.3072 no . .
H43B H26 2.5187 no . 1_655
H43B H29 2.7023 no . .
H43B H30 3.1221 no . .
H43B H30 3.1761 no . 1_655
H43B H42 3.4402 no . 1_545
H43C C31 3.4708 no . .
H43C C36 3.1267 no . .
H43C C42 3.3698 no . .
H43C C44 3.3389 no . .
H43C C45 2.9985 no . .
H43C C46 3.1076 no . .
H43C H26 2.9896 no . 1_655
H43C H36 3.5713 no . .
H43C H44 2.9736 no . 1_655
H43C H45 3.3854 no . .
H43C H46 3.5530 no . .
H43C H46 3.3415 no . 1_655
H44 O7 3.5938 no . .
H44 C36 3.3795 no . 1_455
H44 C42 3.3307 no . 1_455
H44 C43 3.1413 no . 1_455
H44 H36 3.2062 no . 1_455
H44 H42 3.1274 no . 1_455
H44 H43A 2.5285 no . 1_455
H44 H43C 2.9736 no . 1_455
H45 O10 3.5469 no . 1_565
H45 C37 3.5852 no . 1_565
H45 C37 3.2667 no . 1_665
H45 H37A 2.8216 no . 1_565
H45 H37B 2.9632 no . 1_665
H45 H37C 2.7455 no . 1_665
H45 H43C 3.3854 no . .
H46 C26 3.0218 no . .
H46 C30 3.5873 no . .
H46 C36 3.5995 no . 1_455
H46 C37 3.3679 no . 1_565
H46 C41 3.3951 no . .
H46 H26 2.8939 no . .
H46 H36 3.0967 no . 1_455
H46 H37A 2.8072 no . 1_565
H46 H37C 3.0270 no . 1_565
H46 H41 3.5170 no . .
H46 H43A 3.0678 no . 1_455
H46 H43C 3.3415 no . 1_455
H46 H43C 3.5530 no . .

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1015729'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H52 Cu6 O32 S4'
_chemical_formula_sum            'C32 H52 Cu6 O32 S4'
_chemical_formula_weight         1458.22

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.523(5)
_cell_length_b                   14.450(6)
_cell_length_c                   20.410(9)
_cell_angle_alpha                71.148(14)
_cell_angle_beta                 79.669(17)
_cell_angle_gamma                76.292(15)
_cell_volume                     2566(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            'light blue'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1476
_exptl_absorpt_coefficient_mu    2.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4114
_exptl_absorpt_correction_T_max  0.8768
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16164
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8741
_reflns_number_gt                4311
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0696P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8741
_refine_ls_number_parameters     693
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1830
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.60461(11) 0.90398(7) 0.00167(5) 0.0145(3) Uani 1 1 d . . .
Cu2 Cu 0.37423(12) 0.88314(7) 0.12732(5) 0.0140(2) Uani 1 1 d . A .
Cu3 Cu 0.14538(12) 0.85733(7) 0.25296(5) 0.0162(3) Uani 1 1 d . A .
Cu4 Cu 0.35527(11) 0.66815(7) 0.24869(5) 0.0159(3) Uani 1 1 d D A .
Cu5 Cu 0.12503(13) 0.63002(8) 0.37394(5) 0.0152(2) Uani 1 1 d . A .
Cu6 Cu -0.09867(12) 0.59579(8) 0.50270(5) 0.0169(3) Uani 1 1 d . . .
S1 S 0.1889(2) 0.90833(15) -0.10882(11) 0.0166(5) Uani 1 1 d . . .
S2 S 0.5784(3) 0.83392(16) 0.35839(11) 0.0208(5) Uani 1 1 d . . .
S3 S 0.3301(2) 0.57602(16) 0.60038(11) 0.0187(5) Uani 1 1 d . . .
S4 S -0.0692(2) 0.67945(16) 0.14452(11) 0.0175(5) Uani 1 1 d . . .
O1 O 0.8158(6) 0.8555(5) -0.0117(3) 0.0235(15) Uani 1 1 d D . .
H1A H 0.859(6) 0.838(6) 0.0305(17) 0.028 Uiso 1 1 d D . .
H1B H 0.894(5) 0.870(6) -0.048(2) 0.028 Uiso 1 1 d D . .
O2 O 0.5770(6) 0.7708(4) 0.0151(3) 0.0182(14) Uani 1 1 d . . .
O3 O 0.4190(6) 0.7510(4) 0.1133(3) 0.0160(13) Uani 1 1 d . . .
O4 O 0.3955(6) 0.9523(4) 0.0260(3) 0.0158(13) Uani 1 1 d . . .
O5 O 0.3276(7) 1.0135(4) 0.1418(3) 0.0223(14) Uani 1 1 d . . .
O6 O 0.1718(7) 0.9923(4) 0.2402(3) 0.0226(14) Uani 1 1 d . . .
O7 O -0.0659(6) 0.9053(4) 0.2705(3) 0.0219(14) Uani 1 1 d D . .
H7A H -0.095(7) 0.917(6) 0.2257(14) 0.026 Uiso 1 1 d D . .
H7B H -0.137(6) 0.872(5) 0.302(2) 0.026 Uiso 1 1 d D . .
O8 O 0.3546(6) 0.8108(4) 0.2283(3) 0.0151(13) Uani 1 1 d . . .
O9 O 0.5666(6) 0.6163(4) 0.2400(3) 0.0243(15) Uani 1 1 d D . .
H9A H 0.5836(9) 0.642(4) 0.275(2) 0.029 Uiso 1 1 d D . .
H9B H 0.6446(7) 0.632(2) 0.2042(9) 0.029 Uiso 1 1 d D . .
O10 O 0.3253(6) 0.5422(4) 0.2501(3) 0.0200(14) Uani 1 1 d . . .
O11 O 0.1706(6) 0.5061(4) 0.3482(3) 0.0191(14) Uani 1 1 d . . .
O12 O 0.1442(6) 0.7151(4) 0.2746(3) 0.0151(13) Uani 1 1 d . . .
O13 O 0.0817(7) 0.7551(4) 0.3981(3) 0.0224(14) Uani 1 1 d . . .
O14 O -0.0613(7) 0.7222(4) 0.4997(3) 0.0209(14) Uani 1 1 d . . .
O15 O -0.3099(7) 0.6481(4) 0.5208(3) 0.0262(15) Uani 1 1 d D . .
H15A H -0.348(8) 0.646(5) 0.481(3) 0.031 Uiso 1 1 d D . .
H15B H -0.325(9) 0.7178(12) 0.516(4) 0.031 Uiso 1 1 d D . .
O16 O 0.1061(6) 0.5455(4) 0.4738(3) 0.0161(13) Uani 1 1 d . . .
O17 O 0.2300(7) 0.8878(4) -0.0404(3) 0.0251(15) Uani 1 1 d . . .
O18 O 0.0315(6) 0.9215(4) -0.1098(3) 0.0221(14) Uani 1 1 d . . .
O19 O 0.2444(7) 0.9912(4) -0.1610(3) 0.0232(14) Uani 1 1 d . . .
O20 O 0.5612(7) 0.8432(5) 0.2868(3) 0.0270(15) Uani 1 1 d . . .
O21 O 0.7302(6) 0.8221(4) 0.3679(3) 0.0247(15) Uani 1 1 d . . .
O22 O 0.5122(7) 0.7561(4) 0.4108(3) 0.0287(16) Uani 1 1 d . . .
O23 O 0.3115(7) 0.5895(4) 0.5293(3) 0.0228(14) Uani 1 1 d . . .
O24 O 0.4807(6) 0.5649(4) 0.6109(3) 0.0230(14) Uani 1 1 d . . .
O25 O 0.2667(6) 0.4956(4) 0.6504(3) 0.0261(15) Uani 1 1 d . . .
O26 O -0.0180(6) 0.7704(4) 0.0990(3) 0.0215(14) Uani 1 1 d . . .
O27 O -0.2245(6) 0.6885(4) 0.1421(3) 0.0231(15) Uani 1 1 d . . .
O28 O -0.0282(7) 0.6485(5) 0.2141(3) 0.0279(15) Uani 1 1 d . . .
O29 O 0.6235(6) 0.8839(4) 0.1200(3) 0.0160(13) Uani 1 1 d . . .
O30 O 0.1244(6) 0.8865(4) 0.1346(3) 0.0166(13) Uani 1 1 d . . .
O31 O -0.1214(6) 0.6282(4) 0.3841(3) 0.0188(14) Uani 1 1 d . . .
O32 O 0.3727(6) 0.6320(4) 0.3690(3) 0.0209(14) Uani 1 1 d . . .
C1 C 0.5017(10) 0.7206(6) 0.0649(5) 0.018(2) Uani 1 1 d . . .
C2 C 0.5067(11) 0.6140(6) 0.0694(5) 0.032(3) Uani 1 1 d . . .
H2A H 0.4221 0.5911 0.0999 0.038 Uiso 1 1 calc R . .
H2B H 0.5960 0.5724 0.0884 0.038 Uiso 1 1 calc R . .
H2C H 0.5053 0.6089 0.0227 0.038 Uiso 1 1 calc R . .
C3 C 0.2479(9) 1.0430(6) 0.1911(5) 0.018(2) Uani 1 1 d . . .
C4 C 0.2391(11) 1.1517(7) 0.1857(5) 0.035(3) Uani 1 1 d . . .
H4A H 0.3230 1.1579 0.2046 0.042 Uiso 1 1 calc R . .
H4B H 0.1492 1.1754 0.2124 0.042 Uiso 1 1 calc R . .
H4C H 0.2394 1.1919 0.1368 0.042 Uiso 1 1 calc R . .
C7 C 0.0145(11) 0.7748(7) 0.4537(5) 0.027(2) Uani 1 1 d . A .
C8 C 0.0340(13) 0.8712(7) 0.4612(6) 0.049(3) Uani 1 1 d . . .
H8A H 0.1182 0.8929 0.4296 0.059 Uiso 1 1 calc R A .
H8B H 0.0499 0.8612 0.5093 0.059 Uiso 1 1 calc R . .
H8C H -0.0534 0.9222 0.4494 0.059 Uiso 1 1 calc R . .
C9 C 0.2700(10) 0.7993(6) -0.1372(4) 0.018(2) Uani 1 1 d . . .
C10 C 0.3996(10) 0.7447(7) -0.1148(5) 0.028(2) Uani 1 1 d . . .
H10 H 0.4447 0.7628 -0.0841 0.033 Uiso 1 1 calc R . .
C11 C 0.4649(12) 0.6619(7) -0.1378(5) 0.040(3) Uani 1 1 d . . .
H11 H 0.5550 0.6226 -0.1229 0.048 Uiso 1 1 calc R . .
C12 C 0.3963(11) 0.6377(7) -0.1829(5) 0.029(2) Uani 1 1 d . . .
H12 H 0.4404 0.5815 -0.1988 0.035 Uiso 1 1 calc R . .
C13 C 0.2638(11) 0.6942(7) -0.2052(5) 0.034(3) Uani 1 1 d . . .
H13 H 0.2163 0.6764 -0.2352 0.040 Uiso 1 1 calc R . .
C14 C 0.2029(9) 0.7774(7) -0.1821(4) 0.023(2) Uani 1 1 d . . .
H14 H 0.1147 0.8189 -0.1979 0.028 Uiso 1 1 calc R . .
C15 C 0.4884(10) 0.9495(7) 0.3735(5) 0.023(2) Uani 1 1 d . . .
C16 C 0.5005(12) 1.0369(7) 0.3219(5) 0.037(3) Uani 1 1 d . . .
H16 H 0.5526 1.0353 0.2779 0.045 Uiso 1 1 calc R . .
C17 C 0.4382(14) 1.1260(8) 0.3336(6) 0.054(3) Uani 1 1 d . . .
H17 H 0.4452 1.1866 0.2978 0.065 Uiso 1 1 calc R . .
C18 C 0.3636(14) 1.1267(9) 0.3990(7) 0.056(4) Uani 1 1 d . . .
H18 H 0.3214 1.1887 0.4077 0.067 Uiso 1 1 calc R . .
C19 C 0.3504(14) 1.0422(11) 0.4495(7) 0.067(4) Uani 1 1 d . . .
H19 H 0.2991 1.0433 0.4937 0.081 Uiso 1 1 calc R . .
C20 C 0.4150(13) 0.9513(8) 0.4352(6) 0.047(3) Uani 1 1 d . . .
H20 H 0.4059 0.8903 0.4703 0.056 Uiso 1 1 calc R . .
C21 C 0.2356(10) 0.6878(7) 0.6198(4) 0.024(2) Uani 1 1 d . . .
C22 C 0.3070(12) 0.7646(7) 0.6115(5) 0.034(2) Uani 1 1 d . . .
H22 H 0.4083 0.7576 0.5965 0.041 Uiso 1 1 calc R . .
C23 C 0.2291(14) 0.8523(7) 0.6252(5) 0.047(3) Uani 1 1 d . . .
H23 H 0.2769 0.9060 0.6181 0.056 Uiso 1 1 calc R . .
C24 C 0.0826(13) 0.8615(7) 0.6491(5) 0.041(3) Uani 1 1 d . . .
H24 H 0.0306 0.9203 0.6602 0.050 Uiso 1 1 calc R . .
C25 C 0.0109(12) 0.7829(9) 0.6569(5) 0.043(3) Uani 1 1 d . . .
H25 H -0.0902 0.7892 0.6722 0.052 Uiso 1 1 calc R . .
C26 C 0.0889(11) 0.6961(7) 0.6422(5) 0.035(3) Uani 1 1 d . . .
H26 H 0.0413 0.6428 0.6475 0.043 Uiso 1 1 calc R . .
C27 C 0.0200(10) 0.5850(6) 0.1065(5) 0.023(2) Uani 1 1 d . . .
C28 C 0.1242(11) 0.6011(8) 0.0515(5) 0.038(3) Uani 1 1 d . . .
H28 H 0.1500 0.6649 0.0327 0.045 Uiso 1 1 calc R . .
C29 C 0.1928(14) 0.5261(8) 0.0228(6) 0.050(3) Uani 1 1 d . . .
H29 H 0.2645 0.5388 -0.0162 0.060 Uiso 1 1 calc R . .
C30 C 0.1582(12) 0.4310(8) 0.0501(6) 0.043(3) Uani 1 1 d . . .
H30 H 0.2096 0.3781 0.0319 0.052 Uiso 1 1 calc R . .
C31 C 0.0477(13) 0.4156(8) 0.1043(6) 0.049(3) Uani 1 1 d . . .
H31 H 0.0175 0.3532 0.1215 0.059 Uiso 1 1 calc R . .
C32 C -0.0187(13) 0.4915(7) 0.1334(6) 0.048(3) Uani 1 1 d . . .
H32 H -0.0913 0.4798 0.1721 0.058 Uiso 1 1 calc R . .
C5A C 0.252(3) 0.4822(13) 0.3055(12) 0.009(2) Uiso 0.46(3) 1 d PD A 1
C6A C 0.271(3) 0.3802(14) 0.2960(13) 0.023(3) Uiso 0.46(3) 1 d PD A 1
H6A1 H 0.3727 0.3581 0.2794 0.035 Uiso 0.46(3) 1 calc PR A 1
H6A2 H 0.2082 0.3834 0.2619 0.035 Uiso 0.46(3) 1 calc PR A 1
H6A3 H 0.2444 0.3328 0.3407 0.035 Uiso 0.46(3) 1 calc PR A 1
C5B C 0.240(2) 0.4886(11) 0.2888(10) 0.009(2) Uiso 0.54(3) 1 d PD A 2
C6B C 0.226(2) 0.3969(13) 0.2741(11) 0.023(3) Uiso 0.54(3) 1 d PD A 2
H6B1 H 0.1362 0.4094 0.2532 0.035 Uiso 0.54(3) 1 calc PR A 2
H6B2 H 0.2240 0.3424 0.3177 0.035 Uiso 0.54(3) 1 calc PR A 2
H6B3 H 0.3096 0.3784 0.2419 0.035 Uiso 0.54(3) 1 calc PR A 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
Cu1 O2 1.930(5) . ?
Cu1 O1 1.967(6) . ?
Cu1 O4 1.967(5) 2_675 ?
Cu1 O4 1.977(6) . ?
Cu1 O29 2.372(5) . ?
Cu1 Cu1 2.997(2) 2_675 ?
Cu1 Cu2 3.0458(18) . ?
Cu2 O5 1.937(6) . ?
Cu2 O3 1.958(5) . ?
Cu2 O4 1.982(5) . ?
Cu2 O8 1.985(5) . ?
Cu2 O30 2.347(6) . ?
Cu2 O29 2.354(6) . ?
Cu2 Cu3 3.0376(19) . ?
Cu3 O6 1.953(6) . ?
Cu3 O12 1.960(5) . ?
Cu3 O7 1.974(6) . ?
Cu3 O8 1.975(6) . ?
Cu3 O30 2.351(5) . ?
Cu3 Cu4 2.9962(18) . ?
Cu4 O10 1.898(5) . ?
Cu4 O8 1.965(5) . ?
Cu4 O9 1.971(6) . ?
Cu4 O12 1.996(6) . ?
Cu4 O32 2.368(6) . ?
Cu4 Cu5 3.0492(19) . ?
Cu5 O11 1.956(6) . ?
Cu5 O13 1.958(6) . ?
Cu5 O12 2.005(5) . ?
Cu5 O16 2.010(5) . ?
Cu5 O31 2.325(6) . ?
Cu5 O32 2.350(6) . ?
Cu5 Cu6 3.0562(19) . ?
Cu6 O14 1.922(6) . ?
Cu6 O16 1.956(5) 2_566 ?
Cu6 O16 1.968(5) . ?
Cu6 O15 1.987(7) . ?
Cu6 O31 2.352(5) . ?
Cu6 Cu6 2.977(2) 2_566 ?
S1 O17 1.437(6) . ?
S1 O19 1.456(6) . ?
S1 O18 1.469(6) . ?
S1 C9 1.807(8) . ?
S2 O21 1.456(6) . ?
S2 O22 1.457(6) . ?
S2 O20 1.459(6) . ?
S2 C15 1.782(9) . ?
S3 O23 1.438(6) . ?
S3 O25 1.449(6) . ?
S3 O24 1.452(6) . ?
S3 C21 1.781(9) . ?
S4 O28 1.441(6) . ?
S4 O27 1.462(6) . ?
S4 O26 1.476(5) . ?
S4 C27 1.757(9) . ?
O2 C1 1.258(10) . ?
O3 C1 1.275(9) . ?
O4 Cu1 1.967(5) 2_675 ?
O5 C3 1.272(9) . ?
O6 C3 1.258(10) . ?
O10 C5B 1.248(19) . ?
O10 C5A 1.37(2) . ?
O11 C5A 1.14(2) . ?
O11 C5B 1.34(2) . ?
O13 C7 1.280(10) . ?
O14 C7 1.239(11) . ?
O16 Cu6 1.956(5) 2_566 ?
C1 C2 1.503(11) . ?
C3 C4 1.523(11) . ?
C7 C8 1.506(12) . ?
C9 C14 1.357(11) . ?
C9 C10 1.365(12) . ?
C10 C11 1.395(12) . ?
C11 C12 1.388(13) . ?
C12 C13 1.394(14) . ?
C13 C14 1.393(12) . ?
C15 C20 1.332(12) . ?
C15 C16 1.372(12) . ?
C16 C17 1.360(13) . ?
C17 C18 1.397(15) . ?
C18 C19 1.335(17) . ?
C19 C20 1.411(15) . ?
C21 C26 1.379(13) . ?
C21 C22 1.385(12) . ?
C22 C23 1.394(13) . ?
C23 C24 1.382(15) . ?
C24 C25 1.412(15) . ?
C25 C26 1.392(13) . ?
C27 C28 1.358(12) . ?
C27 C32 1.395(13) . ?
C28 C29 1.373(13) . ?
C29 C30 1.400(14) . ?
C30 C31 1.384(14) . ?
C31 C32 1.382(13) . ?
C5A C6A 1.512(16) . ?
C5B C6B 1.488(14) . ?

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 88.6(3) . . ?
O2 Cu1 O4 168.3(2) . 2_675 ?
O1 Cu1 O4 98.5(2) . 2_675 ?
O2 Cu1 O4 92.8(2) . . ?
O1 Cu1 O4 173.4(2) . . ?
O4 Cu1 O4 81.1(2) 2_675 . ?
O2 Cu1 O29 96.6(2) . . ?
O1 Cu1 O29 89.0(2) . . ?
O4 Cu1 O29 92.7(2) 2_675 . ?
O4 Cu1 O29 84.4(2) . . ?
O2 Cu1 Cu1 132.51(19) . 2_675 ?
O1 Cu1 Cu1 138.8(2) . 2_675 ?
O4 Cu1 Cu1 40.69(16) 2_675 2_675 ?
O4 Cu1 Cu1 40.44(15) . 2_675 ?
O29 Cu1 Cu1 88.10(14) . 2_675 ?
O2 Cu1 Cu2 79.94(16) . . ?
O1 Cu1 Cu2 134.55(17) . . ?
O4 Cu1 Cu2 101.09(16) 2_675 . ?
O4 Cu1 Cu2 39.76(15) . . ?
O29 Cu1 Cu2 49.61(14) . . ?
Cu1 Cu1 Cu2 67.61(5) 2_675 . ?
O5 Cu2 O3 179.3(3) . . ?
O5 Cu2 O4 87.3(2) . . ?
O3 Cu2 O4 93.0(2) . . ?
O5 Cu2 O8 94.0(2) . . ?
O3 Cu2 O8 85.6(2) . . ?
O4 Cu2 O8 178.7(2) . . ?
O5 Cu2 O30 89.0(2) . . ?
O3 Cu2 O30 90.4(2) . . ?
O4 Cu2 O30 94.9(2) . . ?
O8 Cu2 O30 85.3(2) . . ?
O5 Cu2 O29 89.6(2) . . ?
O3 Cu2 O29 91.0(2) . . ?
O4 Cu2 O29 84.8(2) . . ?
O8 Cu2 O29 95.1(2) . . ?
O30 Cu2 O29 178.59(19) . . ?
O5 Cu2 Cu3 77.27(18) . . ?
O3 Cu2 Cu3 102.06(16) . . ?
O4 Cu2 Cu3 140.92(17) . . ?
O8 Cu2 Cu3 39.77(17) . . ?
O30 Cu2 Cu3 49.78(13) . . ?
O29 Cu2 Cu3 130.04(13) . . ?
O5 Cu2 Cu1 104.03(18) . . ?
O3 Cu2 Cu1 76.63(16) . . ?
O4 Cu2 Cu1 39.65(16) . . ?
O8 Cu2 Cu1 139.61(17) . . ?
O30 Cu2 Cu1 130.10(13) . . ?
O29 Cu2 Cu1 50.13(12) . . ?
Cu3 Cu2 Cu1 178.69(5) . . ?
O6 Cu3 O12 171.1(3) . . ?
O6 Cu3 O7 87.9(3) . . ?
O12 Cu3 O7 98.4(2) . . ?
O6 Cu3 O8 92.6(2) . . ?
O12 Cu3 O8 81.6(2) . . ?
O7 Cu3 O8 175.9(2) . . ?
O6 Cu3 O30 94.0(2) . . ?
O12 Cu3 O30 92.2(2) . . ?
O7 Cu3 O30 90.5(2) . . ?
O8 Cu3 O30 85.4(2) . . ?
O6 Cu3 Cu4 132.68(19) . . ?
O12 Cu3 Cu4 41.21(16) . . ?
O7 Cu3 Cu4 139.40(18) . . ?
O8 Cu3 Cu4 40.38(16) . . ?
O30 Cu3 Cu4 87.98(14) . . ?
O6 Cu3 Cu2 79.23(17) . . ?
O12 Cu3 Cu2 100.17(15) . . ?
O7 Cu3 Cu2 136.24(17) . . ?
O8 Cu3 Cu2 40.03(15) . . ?
O30 Cu3 Cu2 49.65(14) . . ?
Cu4 Cu3 Cu2 66.52(4) . . ?
O10 Cu4 O8 165.6(2) . . ?
O10 Cu4 O9 88.7(3) . . ?
O8 Cu4 O9 99.9(2) . . ?
O10 Cu4 O12 92.5(2) . . ?
O8 Cu4 O12 80.9(2) . . ?
O9 Cu4 O12 170.3(2) . . ?
O10 Cu4 O32 98.1(2) . . ?
O8 Cu4 O32 94.0(2) . . ?
O9 Cu4 O32 85.9(2) . . ?
O12 Cu4 O32 84.4(2) . . ?
O10 Cu4 Cu3 131.47(19) . . ?
O8 Cu4 Cu3 40.61(16) . . ?
O9 Cu4 Cu3 139.78(18) . . ?
O12 Cu4 Cu3 40.31(15) . . ?
O32 Cu4 Cu3 89.30(14) . . ?
O10 Cu4 Cu5 79.71(17) . . ?
O8 Cu4 Cu5 102.69(16) . . ?
O9 Cu4 Cu5 130.70(17) . . ?
O12 Cu4 Cu5 40.46(16) . . ?
O32 Cu4 Cu5 49.47(15) . . ?
Cu3 Cu4 Cu5 69.29(4) . . ?
O11 Cu5 O13 178.9(3) . . ?
O11 Cu5 O12 93.2(2) . . ?
O13 Cu5 O12 85.9(2) . . ?
O11 Cu5 O16 87.2(2) . . ?
O13 Cu5 O16 93.7(2) . . ?
O12 Cu5 O16 179.6(2) . . ?
O11 Cu5 O31 89.6(2) . . ?
O13 Cu5 O31 91.1(2) . . ?
O12 Cu5 O31 97.5(2) . . ?
O16 Cu5 O31 82.7(2) . . ?
O11 Cu5 O32 91.9(2) . . ?
O13 Cu5 O32 87.5(2) . . ?
O12 Cu5 O32 84.7(2) . . ?
O16 Cu5 O32 95.2(2) . . ?
O31 Cu5 O32 177.36(19) . . ?
O11 Cu5 Cu4 76.29(17) . . ?
O13 Cu5 Cu4 102.65(18) . . ?
O12 Cu5 Cu4 40.24(16) . . ?
O16 Cu5 Cu4 139.77(16) . . ?
O31 Cu5 Cu4 132.57(14) . . ?
O32 Cu5 Cu4 50.00(14) . . ?
O11 Cu5 Cu6 105.49(17) . . ?
O13 Cu5 Cu6 75.57(18) . . ?
O12 Cu5 Cu6 140.67(17) . . ?
O16 Cu5 Cu6 39.30(16) . . ?
O31 Cu5 Cu6 49.59(13) . . ?
O32 Cu5 Cu6 127.83(14) . . ?
Cu4 Cu5 Cu6 177.48(5) . . ?
O14 Cu6 O16 165.0(3) . 2_566 ?
O14 Cu6 O16 93.1(2) . . ?
O16 Cu6 O16 81.3(2) 2_566 . ?
O14 Cu6 O15 88.7(3) . . ?
O16 Cu6 O15 98.4(2) 2_566 . ?
O16 Cu6 O15 173.4(2) . . ?
O14 Cu6 O31 99.1(2) . . ?
O16 Cu6 O31 94.0(2) 2_566 . ?
O16 Cu6 O31 82.9(2) . . ?
O15 Cu6 O31 90.5(2) . . ?
O14 Cu6 Cu6 132.1(2) . 2_566 ?
O16 Cu6 Cu6 40.80(16) 2_566 2_566 ?
O16 Cu6 Cu6 40.50(16) . 2_566 ?
O15 Cu6 Cu6 138.80(19) . 2_566 ?
O31 Cu6 Cu6 87.94(14) . 2_566 ?
O14 Cu6 Cu5 79.84(17) . . ?
O16 Cu6 Cu5 103.89(16) 2_566 . ?
O16 Cu6 Cu5 40.30(16) . . ?
O15 Cu6 Cu5 134.18(17) . . ?
O31 Cu6 Cu5 48.81(15) . . ?
Cu6 Cu6 Cu5 69.74(5) 2_566 . ?
O17 S1 O19 114.3(4) . . ?
O17 S1 O18 113.4(4) . . ?
O19 S1 O18 110.1(4) . . ?
O17 S1 C9 106.6(4) . . ?
O19 S1 C9 106.0(4) . . ?
O18 S1 C9 105.8(4) . . ?
O21 S2 O22 110.5(4) . . ?
O21 S2 O20 111.7(4) . . ?
O22 S2 O20 114.4(4) . . ?
O21 S2 C15 106.1(4) . . ?
O22 S2 C15 107.1(4) . . ?
O20 S2 C15 106.5(4) . . ?
O23 S3 O25 114.0(4) . . ?
O23 S3 O24 113.0(4) . . ?
O25 S3 O24 110.2(4) . . ?
O23 S3 C21 106.3(4) . . ?
O25 S3 C21 106.6(4) . . ?
O24 S3 C21 106.2(4) . . ?
O28 S4 O27 113.8(4) . . ?
O28 S4 O26 113.6(4) . . ?
O27 S4 O26 110.8(4) . . ?
O28 S4 C27 106.7(4) . . ?
O27 S4 C27 105.9(4) . . ?
O26 S4 C27 105.2(4) . . ?
C1 O2 Cu1 126.8(5) . . ?
C1 O3 Cu2 129.6(5) . . ?
Cu1 O4 Cu1 98.9(2) 2_675 . ?
Cu1 O4 Cu2 116.7(3) 2_675 . ?
Cu1 O4 Cu2 100.6(3) . . ?
C3 O5 Cu2 130.1(5) . . ?
C3 O6 Cu3 127.0(5) . . ?
Cu4 O8 Cu3 99.0(2) . . ?
Cu4 O8 Cu2 113.8(3) . . ?
Cu3 O8 Cu2 100.2(2) . . ?
C5B O10 C5A 14.6(13) . . ?
C5B O10 Cu4 130.9(8) . . ?
C5A O10 Cu4 123.4(8) . . ?
C5A O11 C5B 13.6(16) . . ?
C5A O11 Cu5 131.2(10) . . ?
C5B O11 Cu5 129.2(7) . . ?
Cu3 O12 Cu4 98.5(2) . . ?
Cu3 O12 Cu5 120.2(3) . . ?
Cu4 O12 Cu5 99.3(3) . . ?
C7 O13 Cu5 129.8(5) . . ?
C7 O14 Cu6 127.3(5) . . ?
Cu6 O16 Cu6 98.7(2) 2_566 . ?
Cu6 O16 Cu5 120.9(3) 2_566 . ?
Cu6 O16 Cu5 100.4(2) . . ?
Cu2 O29 Cu1 80.26(17) . . ?
Cu2 O30 Cu3 80.57(18) . . ?
Cu5 O31 Cu6 81.60(19) . . ?
Cu5 O32 Cu4 80.53(19) . . ?
O2 C1 O3 126.5(7) . . ?
O2 C1 C2 118.4(7) . . ?
O3 C1 C2 115.1(7) . . ?
O6 C3 O5 125.9(7) . . ?
O6 C3 C4 118.7(8) . . ?
O5 C3 C4 115.3(7) . . ?
O14 C7 O13 125.9(8) . . ?
O14 C7 C8 119.8(8) . . ?
O13 C7 C8 114.3(8) . . ?
C14 C9 C10 122.6(8) . . ?
C14 C9 S1 118.8(7) . . ?
C10 C9 S1 118.5(7) . . ?
C9 C10 C11 118.9(9) . . ?
C12 C11 C10 119.0(10) . . ?
C11 C12 C13 121.3(8) . . ?
C14 C13 C12 118.1(9) . . ?
C9 C14 C13 119.9(9) . . ?
C20 C15 C16 120.1(9) . . ?
C20 C15 S2 120.3(8) . . ?
C16 C15 S2 119.5(7) . . ?
C17 C16 C15 120.3(10) . . ?
C16 C17 C18 118.9(11) . . ?
C19 C18 C17 121.4(11) . . ?
C18 C19 C20 118.1(12) . . ?
C15 C20 C19 121.1(11) . . ?
C26 C21 C22 121.1(9) . . ?
C26 C21 S3 118.0(7) . . ?
C22 C21 S3 120.9(8) . . ?
C21 C22 C23 119.5(10) . . ?
C24 C23 C22 120.4(11) . . ?
C23 C24 C25 119.5(9) . . ?
C26 C25 C24 119.8(10) . . ?
C21 C26 C25 119.6(10) . . ?
C28 C27 C32 119.5(9) . . ?
C28 C27 S4 121.6(7) . . ?
C32 C27 S4 118.9(8) . . ?
C27 C28 C29 120.5(10) . . ?
C28 C29 C30 120.8(10) . . ?
C31 C30 C29 118.6(10) . . ?
C32 C31 C30 119.8(10) . . ?
C31 C32 C27 120.6(11) . . ?
O11 C5A O10 127.0(14) . . ?
O11 C5A C6A 121.9(18) . . ?
O10 C5A C6A 110.2(16) . . ?
O10 C5B O11 120.9(12) . . ?
O10 C5B C6B 120.4(15) . . ?
O11 C5B C6B 118.4(15) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.142
_database_code_depnum_ccdc_archive 'CCDC 1026061'
