# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cu9bte
#TrackingRef 'cu9bte.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H52 Cu9 N12 O43 S4'
_chemical_formula_weight         2137.08

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


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'


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

_cell_length_a                   11.4086(15)
_cell_length_b                   25.257(3)
_cell_length_c                   12.6476(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.292(3)
_cell_angle_gamma                90.00
_cell_volume                     3546.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    16478
_cell_measurement_theta_min      3.0924
_cell_measurement_theta_max      27.7356


_exptl_crystal_description       Prism
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2138
_exptl_absorpt_coefficient_mu    2.871
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4602
_exptl_absorpt_correction_T_max  0.6260
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(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 Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18076
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         26.10
_reflns_number_total             6922
_reflns_number_gt                5487
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0898P)^2^+10.3270P] where P=(Fo^2^+2Fc^2^)/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         6922
_refine_ls_number_parameters     539
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.1909
_refine_ls_wR_factor_gt          0.1752
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.5000 0.0342(3) Uani 1 2 d S . .
Cu2 Cu 0.27869(7) 0.56659(3) 0.46202(7) 0.0323(2) Uani 1 1 d D . .
Cu3 Cu 0.26484(8) 0.67549(3) 0.31104(7) 0.0337(2) Uani 1 1 d . . .
Cu4 Cu 0.04696(7) 0.63832(3) 0.36856(9) 0.0406(3) Uani 1 1 d . . .
Cu5 Cu 0.06375(9) 0.76843(4) 0.35736(12) 0.0645(4) Uani 1 1 d . . .
S1 S 0.54408(17) 0.82181(7) 0.55957(17) 0.0410(5) Uani 1 1 d . . .
S2 S 0.16330(17) 0.63668(8) 0.64900(18) 0.0453(5) Uani 1 1 d . . .
O1 O 0.5490(4) 0.57523(18) 0.4699(5) 0.0408(12) Uani 1 1 d . . .
O2 O 0.3925(4) 0.62633(18) 0.4831(4) 0.0375(11) Uani 1 1 d . . .
O3 O 0.9140(5) 0.6659(2) 0.4211(6) 0.0622(18) Uani 1 1 d . . .
O4 O 0.9291(6) 0.7533(3) 0.4257(10) 0.112(4) Uani 1 1 d . . .
O5 O 0.5683(6) 0.8175(2) 0.6753(5) 0.0650(18) Uani 1 1 d . . .
O6 O 0.4183(5) 0.8249(2) 0.5107(5) 0.0585(16) Uani 1 1 d . . .
O7 O 0.6114(7) 0.8640(2) 0.5224(8) 0.090(3) Uani 1 1 d . . .
O8 O -0.1748(4) 0.49526(17) 0.5816(4) 0.0361(11) Uani 1 1 d . . .
O9 O -0.3177(5) 0.51592(19) 0.6697(5) 0.0458(13) Uani 1 1 d . . .
O10 O -0.3189(5) 0.7016(2) 0.7875(5) 0.0481(14) Uani 1 1 d . . .
O11 O -0.1625(4) 0.75659(19) 0.7925(4) 0.0396(12) Uani 1 1 d . . .
O12 O 0.1495(4) 0.60729(19) 0.5481(4) 0.0409(12) Uani 1 1 d . . .
O13 O 0.2499(6) 0.6137(3) 0.7366(6) 0.079(2) Uani 1 1 d . . .
O14 O 0.1828(6) 0.6933(2) 0.6297(6) 0.0636(18) Uani 1 1 d . . .
O15 O 0.3860(4) 0.52716(18) 0.5749(4) 0.0371(11) Uani 1 1 d D . .
O16 O 0.1901(4) 0.60690(18) 0.3338(4) 0.0348(11) Uani 1 1 d D . .
O17 O 0.1506(4) 0.70187(17) 0.3969(4) 0.0315(10) Uani 1 1 d D . .
O18 O -0.0369(10) 0.8216(4) 0.2601(9) 0.048(3) Uiso 0.50 1 d P . .
O19 O 0.1684(11) 0.8102(5) 0.5039(10) 0.060(3) Uiso 0.50 1 d P . .
O20 O 0.0010(18) 0.8441(8) 0.3788(16) 0.042(5) Uiso 0.25 1 d P . .
O21 O -0.0930(19) 0.7488(9) 0.2334(17) 0.047(5) Uiso 0.25 1 d P . .
O22 O 0.4803(6) 0.4253(3) 0.2378(7) 0.075(2) Uani 1 1 d D . .
O23 O 0.1259(10) 0.5459(3) 0.1546(7) 0.099(3) Uani 1 1 d D . .
O24 O 0.2898(16) 0.5821(8) 0.9509(10) 0.109(7) Uani 0.50 1 d P . .
O25 O 0.373(2) 0.9452(7) 0.4541(13) 0.107(6) Uani 0.50 1 d P . .
N1 N -0.2413(6) 0.5579(3) 0.1970(6) 0.0537(18) Uani 1 1 d . . .
N2 N -0.2341(7) 0.5321(3) 0.2922(7) 0.062(2) Uani 1 1 d . . .
N3 N -0.0719(6) 0.5839(3) 0.3020(6) 0.0481(16) Uani 1 1 d . . .
N4 N -0.5033(6) 0.5897(3) 0.1672(6) 0.0503(17) Uani 1 1 d . . .
N5 N -0.4652(8) 0.6387(3) 0.1480(7) 0.065(2) Uani 1 1 d . . .
N6 N -0.6175(5) 0.6435(2) 0.2346(5) 0.0388(14) Uani 1 1 d . . .
C1 C 0.5767(6) 0.6683(3) 0.4859(6) 0.0321(15) Uani 1 1 d . . .
C2 C 0.6887(6) 0.6664(3) 0.4609(6) 0.0362(16) Uani 1 1 d . . .
H2A H 0.7200 0.6335 0.4435 0.043 Uiso 1 1 calc R . .
C3 C 0.7563(6) 0.7130(3) 0.4611(7) 0.0395(17) Uani 1 1 d . . .
C4 C 0.7101(6) 0.7610(3) 0.4874(7) 0.0410(17) Uani 1 1 d . . .
H4A H 0.7544 0.7927 0.4862 0.049 Uiso 1 1 calc R . .
C5 C 0.5994(6) 0.7624(3) 0.5153(6) 0.0359(16) Uani 1 1 d . . .
C6 C 0.5314(6) 0.7161(3) 0.5137(6) 0.0316(15) Uani 1 1 d . . .
H6A H 0.4549 0.7174 0.5315 0.038 Uiso 1 1 calc R . .
C7 C 0.5016(6) 0.6191(3) 0.4814(6) 0.0336(15) Uani 1 1 d . . .
C8 C 0.8761(7) 0.7099(3) 0.4310(8) 0.049(2) Uani 1 1 d . . .
C9 C -0.1559(6) 0.5767(3) 0.6726(6) 0.0367(16) Uani 1 1 d . . .
C10 C -0.2088(6) 0.6193(3) 0.7147(6) 0.0387(17) Uani 1 1 d . . .
H10A H -0.2874 0.6153 0.7269 0.046 Uiso 1 1 calc R . .
C11 C -0.1497(6) 0.6671(3) 0.7391(6) 0.0343(15) Uani 1 1 d . . .
C12 C -0.0333(6) 0.6730(3) 0.7219(6) 0.0334(15) Uani 1 1 d . . .
H12A H 0.0089 0.7055 0.7384 0.040 Uiso 1 1 calc R . .
C13 C 0.0191(7) 0.6310(3) 0.6808(6) 0.0389(17) Uani 1 1 d . . .
C14 C -0.0390(6) 0.5836(3) 0.6557(6) 0.0390(17) Uani 1 1 d . . .
H14A H -0.0006 0.5554 0.6270 0.047 Uiso 1 1 calc R . .
C15 C -0.2217(6) 0.5259(3) 0.6405(6) 0.0358(16) Uani 1 1 d . . .
C16 C -0.2152(6) 0.7123(3) 0.7778(6) 0.0350(16) Uani 1 1 d . . .
C17 C -0.4609(8) 0.5415(4) 0.1238(10) 0.073(3) Uani 1 1 d . . .
H17A H -0.5194 0.5313 0.0562 0.088 Uiso 1 1 calc R . .
H17B H -0.4582 0.5124 0.1769 0.088 Uiso 1 1 calc R . .
C18 C -0.3387(8) 0.5473(4) 0.0999(9) 0.067(3) Uani 1 1 d . . .
H18A H -0.3194 0.5145 0.0648 0.081 Uiso 1 1 calc R . .
H18B H -0.3414 0.5767 0.0476 0.081 Uiso 1 1 calc R . .
C19 C -0.1319(8) 0.5490(3) 0.3555(9) 0.056(2) Uani 1 1 d . . .
H19A H -0.1032 0.5384 0.4290 0.067 Uiso 1 1 calc R . .
C20 C -0.1477(7) 0.5880(4) 0.2031(8) 0.056(2) Uani 1 1 d . . .
H20A H -0.1344 0.6099 0.1460 0.068 Uiso 1 1 calc R . .
C21 C -0.5362(9) 0.6702(4) 0.1899(8) 0.062(2) Uani 1 1 d . . .
H21A H -0.5309 0.7077 0.1889 0.074 Uiso 1 1 calc R . .
C22 C -0.5937(7) 0.5934(3) 0.2185(7) 0.0467(19) Uani 1 1 d . . .
H22A H -0.6348 0.5641 0.2401 0.056 Uiso 1 1 calc R . .
H1W H 0.342(7) 0.499(2) 0.584(7) 0.056 Uiso 1 1 d D . .
H2W H 0.170(7) 0.5802(12) 0.287(3) 0.056 Uiso 1 1 d D . .
H3W H 0.180(8) 0.703(3) 0.469(2) 0.056 Uiso 1 1 d D . .
H4W H 0.539(4) 0.433(3) 0.295(4) 0.056 Uiso 1 1 d D . .
H5W H 0.417(3) 0.4429(10) 0.251(6) 0.056 Uiso 1 1 d D . .
H6W H 0.127(8) 0.5753(16) 0.114(5) 0.056 Uiso 1 1 d D . .
H7W H 0.120(8) 0.5201(18) 0.104(4) 0.056 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0305(6) 0.0220(6) 0.0567(8) 0.0018(5) 0.0235(6) 0.0019(5)
Cu2 0.0281(4) 0.0200(4) 0.0551(5) 0.0006(4) 0.0225(4) 0.0000(3)
Cu3 0.0357(5) 0.0249(4) 0.0475(5) 0.0031(4) 0.0239(4) -0.0009(3)
Cu4 0.0264(4) 0.0257(4) 0.0747(7) 0.0001(4) 0.0217(4) -0.0014(3)
Cu5 0.0316(5) 0.0332(5) 0.1384(11) 0.0324(6) 0.0397(6) 0.0076(4)
S1 0.0395(10) 0.0245(8) 0.0622(13) -0.0059(8) 0.0183(9) 0.0002(7)
S2 0.0324(9) 0.0466(11) 0.0633(13) -0.0129(9) 0.0243(9) -0.0062(8)
O1 0.030(2) 0.025(2) 0.076(4) 0.000(2) 0.030(2) 0.002(2)
O2 0.027(2) 0.031(2) 0.061(3) 0.003(2) 0.022(2) -0.0037(19)
O3 0.039(3) 0.034(3) 0.127(6) 0.009(3) 0.049(3) 0.008(2)
O4 0.052(4) 0.045(4) 0.266(12) 0.039(5) 0.096(6) 0.012(3)
O5 0.083(5) 0.049(4) 0.061(4) -0.011(3) 0.012(3) 0.020(3)
O6 0.045(3) 0.056(4) 0.069(4) -0.022(3) 0.003(3) 0.019(3)
O7 0.106(6) 0.027(3) 0.163(8) -0.007(4) 0.088(6) -0.008(3)
O8 0.032(2) 0.025(2) 0.057(3) -0.007(2) 0.022(2) -0.0008(19)
O9 0.043(3) 0.031(3) 0.077(4) -0.006(3) 0.041(3) -0.006(2)
O10 0.032(3) 0.035(3) 0.078(4) -0.017(3) 0.016(3) 0.001(2)
O11 0.041(3) 0.029(3) 0.055(3) -0.007(2) 0.024(2) 0.002(2)
O12 0.034(3) 0.037(3) 0.061(3) -0.002(2) 0.032(2) 0.002(2)
O13 0.045(4) 0.135(7) 0.061(4) 0.014(4) 0.019(3) 0.008(4)
O14 0.063(4) 0.044(3) 0.098(5) -0.025(3) 0.050(4) -0.020(3)
O15 0.031(2) 0.024(2) 0.064(3) 0.002(2) 0.027(2) -0.0008(19)
O16 0.031(2) 0.026(2) 0.050(3) 0.000(2) 0.017(2) -0.001(2)
O17 0.028(2) 0.029(2) 0.043(3) 0.001(2) 0.017(2) 0.0028(19)
O22 0.054(4) 0.076(5) 0.103(6) -0.040(4) 0.037(4) -0.017(3)
O23 0.152(8) 0.065(5) 0.088(6) 0.005(4) 0.047(6) 0.015(6)
O24 0.135(14) 0.163(16) 0.032(7) 0.017(8) 0.025(8) 0.116(13)
O25 0.170(18) 0.085(11) 0.069(10) 0.013(8) 0.036(11) 0.045(12)
N1 0.045(4) 0.049(4) 0.075(5) 0.000(4) 0.030(4) -0.002(3)
N2 0.047(4) 0.049(4) 0.101(6) -0.005(4) 0.037(4) -0.013(3)
N3 0.039(3) 0.040(4) 0.068(5) 0.001(3) 0.018(3) -0.011(3)
N4 0.045(4) 0.040(4) 0.073(5) -0.013(3) 0.029(3) -0.005(3)
N5 0.076(5) 0.051(4) 0.086(6) -0.008(4) 0.053(5) -0.010(4)
N6 0.040(3) 0.032(3) 0.056(4) -0.005(3) 0.032(3) -0.005(3)
C1 0.027(3) 0.031(3) 0.042(4) -0.001(3) 0.014(3) -0.001(3)
C2 0.034(4) 0.025(3) 0.055(4) 0.003(3) 0.021(3) 0.000(3)
C3 0.030(4) 0.032(4) 0.062(5) 0.006(3) 0.023(3) 0.000(3)
C4 0.029(3) 0.025(3) 0.069(5) 0.000(3) 0.012(3) -0.007(3)
C5 0.029(3) 0.027(3) 0.052(4) -0.003(3) 0.011(3) -0.001(3)
C6 0.025(3) 0.028(3) 0.045(4) 0.008(3) 0.017(3) 0.001(3)
C7 0.031(3) 0.028(3) 0.047(4) 0.000(3) 0.019(3) 0.001(3)
C8 0.030(4) 0.033(4) 0.094(7) 0.017(4) 0.032(4) 0.001(3)
C9 0.039(4) 0.022(3) 0.056(5) -0.005(3) 0.025(3) -0.001(3)
C10 0.034(4) 0.029(3) 0.063(5) -0.006(3) 0.031(3) -0.003(3)
C11 0.037(4) 0.032(4) 0.037(4) 0.003(3) 0.014(3) 0.008(3)
C12 0.040(4) 0.022(3) 0.044(4) -0.002(3) 0.020(3) -0.005(3)
C13 0.038(4) 0.031(4) 0.054(5) -0.007(3) 0.022(3) 0.000(3)
C14 0.039(4) 0.030(4) 0.056(5) -0.005(3) 0.029(4) 0.000(3)
C15 0.037(4) 0.022(3) 0.056(4) 0.001(3) 0.025(3) 0.000(3)
C16 0.036(4) 0.033(4) 0.035(4) -0.007(3) 0.006(3) 0.002(3)
C17 0.040(5) 0.068(6) 0.119(9) -0.048(6) 0.034(5) -0.006(4)
C18 0.043(5) 0.071(6) 0.086(7) -0.033(6) 0.011(5) 0.001(4)
C19 0.053(5) 0.039(4) 0.084(7) 0.001(4) 0.031(5) -0.003(4)
C20 0.038(4) 0.057(5) 0.084(7) -0.007(5) 0.034(5) -0.005(4)
C21 0.070(6) 0.051(5) 0.080(6) -0.002(5) 0.052(5) 0.003(4)
C22 0.053(5) 0.037(4) 0.058(5) -0.009(4) 0.028(4) -0.010(4)

_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 O15 1.904(5) 3_666 ?
Cu1 O15 1.904(5) . ?
Cu1 O1 2.041(5) 3_666 ?
Cu1 O1 2.041(5) . ?
Cu1 Cu2 2.9794(8) . ?
Cu1 Cu2 2.9794(8) 3_666 ?
Cu2 O15 1.930(5) . ?
Cu2 O8 1.962(4) 3_566 ?
Cu2 O2 1.968(5) . ?
Cu2 O16 1.983(5) . ?
Cu2 O12 2.269(5) . ?
Cu3 O11 1.943(5) 4_675 ?
Cu3 O16 1.981(5) . ?
Cu3 O17 1.993(4) . ?
Cu3 N6 1.996(6) 1_655 ?
Cu3 O5 2.498(7) 4_575 ?
Cu3 Cu4 2.9020(12) . ?
Cu4 O3 1.921(5) 1_455 ?
Cu4 O16 1.955(5) . ?
Cu4 O17 1.977(5) . ?
Cu4 N3 1.978(6) . ?
Cu4 O12 2.432(5) . ?
Cu5 O10 1.921(5) 4_675 ?
Cu5 O17 1.957(5) . ?
Cu5 O4 1.965(7) 1_455 ?
Cu5 O18 1.997(11) . ?
Cu5 O20 2.08(2) . ?
Cu5 O21 2.15(2) . ?
Cu5 O19 2.226(13) . ?
S1 O6 1.428(6) . ?
S1 O5 1.430(7) . ?
S1 O7 1.454(6) . ?
S1 C5 1.769(7) . ?
S2 O13 1.427(7) . ?
S2 O12 1.454(5) . ?
S2 O14 1.476(6) . ?
S2 C13 1.787(7) . ?
O1 C7 1.256(8) . ?
O2 C7 1.263(8) . ?
O3 C8 1.210(9) . ?
O3 Cu4 1.921(5) 1_655 ?
O4 C8 1.262(9) . ?
O4 Cu5 1.965(6) 1_655 ?
O8 C15 1.274(8) . ?
O8 Cu2 1.962(4) 3_566 ?
O9 C15 1.259(8) . ?
O10 C16 1.248(9) . ?
O10 Cu5 1.921(5) 4_576 ?
O11 C16 1.262(9) . ?
O11 Cu3 1.943(5) 4_576 ?
O15 H1W 0.89(2) . ?
O16 H2W 0.89(2) . ?
O17 H3W 0.89(2) . ?
O18 O20 1.57(2) . ?
O22 H4W 0.89(2) . ?
O22 H5W 0.90(2) . ?
O23 H6W 0.90(2) . ?
O23 H7W 0.90(2) . ?
N1 C20 1.297(10) . ?
N1 N2 1.355(11) . ?
N1 C18 1.479(12) . ?
N2 C19 1.323(12) . ?
N3 C20 1.351(12) . ?
N3 C19 1.385(10) . ?
N4 C22 1.342(10) . ?
N4 N5 1.351(10) . ?
N4 C17 1.464(10) . ?
N5 C21 1.329(11) . ?
N6 C22 1.320(10) . ?
N6 C21 1.370(10) . ?
N6 Cu3 1.996(6) 1_455 ?
C1 C2 1.386(9) . ?
C1 C6 1.391(9) . ?
C1 C7 1.503(9) . ?
C2 C3 1.406(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.391(10) . ?
C3 C8 1.503(10) . ?
C4 C5 1.388(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.400(9) . ?
C6 H6A 0.9500 . ?
C9 C10 1.398(9) . ?
C9 C14 1.408(9) . ?
C9 C15 1.495(9) . ?
C10 C11 1.383(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.402(10) . ?
C11 C16 1.507(9) . ?
C12 C13 1.378(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.370(10) . ?
C14 H14A 0.9500 . ?
C17 C18 1.500(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?

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
O15 Cu1 O15 180.000(1) 3_666 . ?
O15 Cu1 O1 90.30(19) 3_666 3_666 ?
O15 Cu1 O1 89.70(19) . 3_666 ?
O15 Cu1 O1 89.70(19) 3_666 . ?
O15 Cu1 O1 90.30(19) . . ?
O1 Cu1 O1 180.000(1) 3_666 . ?
O15 Cu1 Cu2 140.68(16) 3_666 . ?
O15 Cu1 Cu2 39.32(16) . . ?
O1 Cu1 Cu2 107.30(13) 3_666 . ?
O1 Cu1 Cu2 72.70(13) . . ?
O15 Cu1 Cu2 39.32(16) 3_666 3_666 ?
O15 Cu1 Cu2 140.68(16) . 3_666 ?
O1 Cu1 Cu2 72.70(13) 3_666 3_666 ?
O1 Cu1 Cu2 107.30(13) . 3_666 ?
Cu2 Cu1 Cu2 180.0 . 3_666 ?
O15 Cu2 O8 92.1(2) . 3_566 ?
O15 Cu2 O2 90.5(2) . . ?
O8 Cu2 O2 170.2(2) 3_566 . ?
O15 Cu2 O16 170.7(2) . . ?
O8 Cu2 O16 91.0(2) 3_566 . ?
O2 Cu2 O16 85.0(2) . . ?
O15 Cu2 O12 104.5(2) . . ?
O8 Cu2 O12 94.51(18) 3_566 . ?
O2 Cu2 O12 93.95(19) . . ?
O16 Cu2 O12 83.94(19) . . ?
O15 Cu2 Cu1 38.69(14) . . ?
O8 Cu2 Cu1 91.75(13) 3_566 . ?
O2 Cu2 Cu1 84.41(14) . . ?
O16 Cu2 Cu1 132.47(14) . . ?
O12 Cu2 Cu1 142.95(14) . . ?
O11 Cu3 O16 178.4(2) 4_675 . ?
O11 Cu3 O17 97.0(2) 4_675 . ?
O16 Cu3 O17 81.70(19) . . ?
O11 Cu3 N6 86.9(2) 4_675 1_655 ?
O16 Cu3 N6 94.4(2) . 1_655 ?
O17 Cu3 N6 174.7(2) . 1_655 ?
O11 Cu3 O5 101.2(2) 4_675 4_575 ?
O16 Cu3 O5 79.27(19) . 4_575 ?
O17 Cu3 O5 75.8(2) . 4_575 ?
N6 Cu3 O5 107.1(3) 1_655 4_575 ?
O11 Cu3 Cu4 136.87(15) 4_675 . ?
O16 Cu3 Cu4 42.14(13) . . ?
O17 Cu3 Cu4 42.81(13) . . ?
N6 Cu3 Cu4 134.48(17) 1_655 . ?
O5 Cu3 Cu4 60.65(15) 4_575 . ?
O3 Cu4 O16 172.7(3) 1_455 . ?
O3 Cu4 O17 97.5(2) 1_455 . ?
O16 Cu4 O17 82.80(19) . . ?
O3 Cu4 N3 83.2(3) 1_455 . ?
O16 Cu4 N3 98.5(2) . . ?
O17 Cu4 N3 164.7(3) . . ?
O3 Cu4 O12 92.5(2) 1_455 . ?
O16 Cu4 O12 80.28(18) . . ?
O17 Cu4 O12 87.31(18) . . ?
N3 Cu4 O12 108.0(2) . . ?
O3 Cu4 Cu3 139.42(17) 1_455 . ?
O16 Cu4 Cu3 42.85(13) . . ?
O17 Cu4 Cu3 43.26(13) . . ?
N3 Cu4 Cu3 131.4(2) . . ?
O12 Cu4 Cu3 94.71(11) . . ?
O10 Cu5 O17 95.2(2) 4_675 . ?
O10 Cu5 O4 167.5(2) 4_675 1_455 ?
O17 Cu5 O4 97.0(2) . 1_455 ?
O10 Cu5 O18 79.3(4) 4_675 . ?
O17 Cu5 O18 157.1(4) . . ?
O4 Cu5 O18 90.2(4) 1_455 . ?
O10 Cu5 O20 89.7(6) 4_675 . ?
O17 Cu5 O20 157.7(6) . . ?
O4 Cu5 O20 78.1(6) 1_455 . ?
O18 Cu5 O20 45.2(6) . . ?
O10 Cu5 O21 107.9(6) 4_675 . ?
O17 Cu5 O21 106.0(6) . . ?
O4 Cu5 O21 70.9(7) 1_455 . ?
O18 Cu5 O21 56.1(6) . . ?
O20 Cu5 O21 93.1(8) . . ?
O10 Cu5 O19 84.2(4) 4_675 . ?
O17 Cu5 O19 92.9(4) . . ?
O4 Cu5 O19 92.8(5) 1_455 . ?
O18 Cu5 O19 108.4(5) . . ?
O20 Cu5 O19 65.9(6) . . ?
O21 Cu5 O19 156.1(7) . . ?
O6 S1 O5 112.7(4) . . ?
O6 S1 O7 111.9(5) . . ?
O5 S1 O7 113.3(5) . . ?
O6 S1 C5 107.8(3) . . ?
O5 S1 C5 105.1(4) . . ?
O7 S1 C5 105.4(4) . . ?
O13 S2 O12 113.0(4) . . ?
O13 S2 O14 114.7(5) . . ?
O12 S2 O14 109.8(4) . . ?
O13 S2 C13 107.6(4) . . ?
O12 S2 C13 103.7(3) . . ?
O14 S2 C13 107.3(3) . . ?
C7 O1 Cu1 131.0(4) . . ?
C7 O2 Cu2 120.6(4) . . ?
C8 O3 Cu4 134.3(5) . 1_655 ?
C8 O4 Cu5 128.7(7) . 1_655 ?
C15 O8 Cu2 109.9(4) . 3_566 ?
C16 O10 Cu5 137.4(5) . 4_576 ?
C16 O11 Cu3 126.7(5) . 4_576 ?
S2 O12 Cu2 134.5(3) . . ?
S2 O12 Cu4 125.9(3) . . ?
Cu2 O12 Cu4 85.67(17) . . ?
Cu1 O15 Cu2 102.0(2) . . ?
Cu1 O15 H1W 104(6) . . ?
Cu2 O15 H1W 103(6) . . ?
Cu4 O16 Cu3 95.0(2) . . ?
Cu4 O16 Cu2 108.7(2) . . ?
Cu3 O16 Cu2 114.4(2) . . ?
Cu4 O16 H2W 111(5) . . ?
Cu3 O16 H2W 128(5) . . ?
Cu2 O16 H2W 99.1(17) . . ?
Cu5 O17 Cu4 113.9(2) . . ?
Cu5 O17 Cu3 120.3(2) . . ?
Cu4 O17 Cu3 93.93(19) . . ?
Cu5 O17 H3W 107(6) . . ?
Cu4 O17 H3W 106(6) . . ?
Cu3 O17 H3W 115(6) . . ?
O20 O18 Cu5 70.2(9) . . ?
O18 O20 Cu5 64.6(8) . . ?
H4W O22 H5W 103(3) . . ?
H6W O23 H7W 102(3) . . ?
C20 N1 N2 110.3(8) . . ?
C20 N1 C18 127.4(9) . . ?
N2 N1 C18 122.1(8) . . ?
C19 N2 N1 104.4(7) . . ?
C20 N3 C19 102.6(7) . . ?
C20 N3 Cu4 124.8(6) . . ?
C19 N3 Cu4 127.0(6) . . ?
C22 N4 N5 109.8(6) . . ?
C22 N4 C17 126.6(7) . . ?
N5 N4 C17 123.1(7) . . ?
C21 N5 N4 103.0(7) . . ?
C22 N6 C21 102.9(6) . . ?
C22 N6 Cu3 130.4(5) . 1_455 ?
C21 N6 Cu3 126.6(5) . 1_455 ?
C2 C1 C6 120.3(6) . . ?
C2 C1 C7 120.7(6) . . ?
C6 C1 C7 119.1(6) . . ?
C1 C2 C3 120.2(6) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 C8 121.5(6) . . ?
C2 C3 C8 119.0(6) . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 S1 120.9(5) . . ?
C6 C5 S1 118.4(5) . . ?
C1 C6 C5 119.4(6) . . ?
C1 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
O1 C7 O2 125.6(6) . . ?
O1 C7 C1 118.5(6) . . ?
O2 C7 C1 115.8(6) . . ?
O3 C8 O4 127.3(7) . . ?
O3 C8 C3 116.2(6) . . ?
O4 C8 C3 116.3(7) . . ?
C10 C9 C14 118.0(6) . . ?
C10 C9 C15 122.0(6) . . ?
C14 C9 C15 119.9(6) . . ?
C11 C10 C9 121.7(6) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C12 119.3(6) . . ?
C10 C11 C16 118.8(6) . . ?
C12 C11 C16 121.8(6) . . ?
C13 C12 C11 119.0(6) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C14 C13 C12 122.2(7) . . ?
C14 C13 S2 116.1(5) . . ?
C12 C13 S2 121.6(5) . . ?
C13 C14 C9 119.8(6) . . ?
C13 C14 H14A 120.1 . . ?
C9 C14 H14A 120.1 . . ?
O9 C15 O8 124.1(6) . . ?
O9 C15 C9 120.6(6) . . ?
O8 C15 C9 115.3(6) . . ?
O10 C16 O11 127.5(6) . . ?
O10 C16 C11 114.8(6) . . ?
O11 C16 C11 117.7(6) . . ?
N4 C17 C18 113.3(8) . . ?
N4 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
N4 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
N1 C18 C17 114.0(9) . . ?
N1 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
N1 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.6 . . ?
N2 C19 N3 112.0(9) . . ?
N2 C19 H19A 124.0 . . ?
N3 C19 H19A 124.0 . . ?
N1 C20 N3 110.7(8) . . ?
N1 C20 H20A 124.6 . . ?
N3 C20 H20A 124.6 . . ?
N5 C21 N6 113.8(8) . . ?
N5 C21 H21A 123.1 . . ?
N6 C21 H21A 123.1 . . ?
N6 C22 N4 110.5(7) . . ?
N6 C22 H22A 124.7 . . ?
N4 C22 H22A 124.7 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O15 Cu1 Cu2 O15 180.000(2) 3_666 . . . ?
O1 Cu1 Cu2 O15 67.1(3) 3_666 . . . ?
O1 Cu1 Cu2 O15 -112.9(3) . . . . ?
O15 Cu1 Cu2 O8 88.8(3) 3_666 . . 3_566 ?
O15 Cu1 Cu2 O8 -91.2(3) . . . 3_566 ?
O1 Cu1 Cu2 O8 -24.0(2) 3_666 . . 3_566 ?
O1 Cu1 Cu2 O8 156.0(2) . . . 3_566 ?
O15 Cu1 Cu2 O2 -82.2(3) 3_666 . . . ?
O15 Cu1 Cu2 O2 97.8(3) . . . . ?
O1 Cu1 Cu2 O2 165.0(2) 3_666 . . . ?
O1 Cu1 Cu2 O2 -15.0(2) . . . . ?
O15 Cu1 Cu2 O16 -4.1(3) 3_666 . . . ?
O15 Cu1 Cu2 O16 175.9(3) . . . . ?
O1 Cu1 Cu2 O16 -117.0(2) 3_666 . . . ?
O1 Cu1 Cu2 O16 63.0(2) . . . . ?
O15 Cu1 Cu2 O12 -171.3(3) 3_666 . . . ?
O15 Cu1 Cu2 O12 8.7(3) . . . . ?
O1 Cu1 Cu2 O12 75.8(3) 3_666 . . . ?
O1 Cu1 Cu2 O12 -104.2(3) . . . . ?
O11 Cu3 Cu4 O3 -8.6(4) 4_675 . . 1_455 ?
O16 Cu3 Cu4 O3 169.6(4) . . . 1_455 ?
O17 Cu3 Cu4 O3 18.3(4) . . . 1_455 ?
N6 Cu3 Cu4 O3 -168.1(4) 1_655 . . 1_455 ?
O5 Cu3 Cu4 O3 -82.8(4) 4_575 . . 1_455 ?
O11 Cu3 Cu4 O16 -178.2(3) 4_675 . . . ?
O17 Cu3 Cu4 O16 -151.2(3) . . . . ?
N6 Cu3 Cu4 O16 22.3(3) 1_655 . . . ?
O5 Cu3 Cu4 O16 107.7(3) 4_575 . . . ?
O11 Cu3 Cu4 O17 -26.9(3) 4_675 . . . ?
O16 Cu3 Cu4 O17 151.2(3) . . . . ?
N6 Cu3 Cu4 O17 173.5(3) 1_655 . . . ?
O5 Cu3 Cu4 O17 -101.1(3) 4_575 . . . ?
O11 Cu3 Cu4 N3 133.0(4) 4_675 . . . ?
O16 Cu3 Cu4 N3 -48.8(4) . . . . ?
O17 Cu3 Cu4 N3 160.0(3) . . . . ?
N6 Cu3 Cu4 N3 -26.5(4) 1_655 . . . ?
O5 Cu3 Cu4 N3 58.9(3) 4_575 . . . ?
O11 Cu3 Cu4 O12 -107.9(3) 4_675 . . . ?
O16 Cu3 Cu4 O12 70.2(2) . . . . ?
O17 Cu3 Cu4 O12 -81.0(2) . . . . ?
N6 Cu3 Cu4 O12 92.5(3) 1_655 . . . ?
O5 Cu3 Cu4 O12 177.9(2) 4_575 . . . ?
O15 Cu1 O1 C7 168.8(7) 3_666 . . . ?
O15 Cu1 O1 C7 -11.2(7) . . . . ?
Cu2 Cu1 O1 C7 24.5(6) . . . . ?
Cu2 Cu1 O1 C7 -155.5(6) 3_666 . . . ?
O15 Cu2 O2 C7 52.3(6) . . . . ?
O16 Cu2 O2 C7 -119.6(6) . . . . ?
O12 Cu2 O2 C7 156.9(5) . . . . ?
Cu1 Cu2 O2 C7 14.0(5) . . . . ?
O13 S2 O12 Cu2 -41.0(6) . . . . ?
O14 S2 O12 Cu2 88.5(5) . . . . ?
C13 S2 O12 Cu2 -157.1(4) . . . . ?
O13 S2 O12 Cu4 -166.6(4) . . . . ?
O14 S2 O12 Cu4 -37.1(4) . . . . ?
C13 S2 O12 Cu4 77.3(4) . . . . ?
O15 Cu2 O12 S2 45.5(5) . . . . ?
O8 Cu2 O12 S2 138.8(4) 3_566 . . . ?
O2 Cu2 O12 S2 -46.1(5) . . . . ?
O16 Cu2 O12 S2 -130.7(4) . . . . ?
Cu1 Cu2 O12 S2 39.9(5) . . . . ?
O15 Cu2 O12 Cu4 -175.84(16) . . . . ?
O8 Cu2 O12 Cu4 -82.50(19) 3_566 . . . ?
O2 Cu2 O12 Cu4 92.62(18) . . . . ?
O16 Cu2 O12 Cu4 8.04(16) . . . . ?
Cu1 Cu2 O12 Cu4 178.57(8) . . . . ?
O3 Cu4 O12 S2 -44.3(4) 1_455 . . . ?
O16 Cu4 O12 S2 136.3(4) . . . . ?
O17 Cu4 O12 S2 53.1(3) . . . . ?
N3 Cu4 O12 S2 -127.9(4) . . . . ?
Cu3 Cu4 O12 S2 95.8(3) . . . . ?
O3 Cu4 O12 Cu2 171.3(2) 1_455 . . . ?
O16 Cu4 O12 Cu2 -8.23(16) . . . . ?
O17 Cu4 O12 Cu2 -91.38(17) . . . . ?
N3 Cu4 O12 Cu2 87.7(2) . . . . ?
Cu3 Cu4 O12 Cu2 -48.73(12) . . . . ?
O1 Cu1 O15 Cu2 -118.4(2) 3_666 . . . ?
O1 Cu1 O15 Cu2 61.6(2) . . . . ?
Cu2 Cu1 O15 Cu2 180.000(1) 3_666 . . . ?
O8 Cu2 O15 Cu1 90.2(2) 3_566 . . . ?
O2 Cu2 O15 Cu1 -80.4(2) . . . . ?
O12 Cu2 O15 Cu1 -174.61(18) . . . . ?
O17 Cu4 O16 Cu3 -19.4(2) . . . . ?
N3 Cu4 O16 Cu3 145.2(3) . . . . ?
O12 Cu4 O16 Cu3 -107.9(2) . . . . ?
O17 Cu4 O16 Cu2 98.4(2) . . . . ?
N3 Cu4 O16 Cu2 -97.0(3) . . . . ?
O12 Cu4 O16 Cu2 9.9(2) . . . . ?
Cu3 Cu4 O16 Cu2 117.8(3) . . . . ?
O17 Cu3 O16 Cu4 19.3(2) . . . . ?
N6 Cu3 O16 Cu4 -164.3(2) 1_655 . . . ?
O5 Cu3 O16 Cu4 -57.7(2) 4_575 . . . ?
O17 Cu3 O16 Cu2 -93.8(3) . . . . ?
N6 Cu3 O16 Cu2 82.6(3) 1_655 . . . ?
O5 Cu3 O16 Cu2 -170.8(3) 4_575 . . . ?
Cu4 Cu3 O16 Cu2 -113.1(3) . . . . ?
O8 Cu2 O16 Cu4 83.9(2) 3_566 . . . ?
O2 Cu2 O16 Cu4 -105.1(2) . . . . ?
O12 Cu2 O16 Cu4 -10.6(2) . . . . ?
Cu1 Cu2 O16 Cu4 177.17(8) . . . . ?
O8 Cu2 O16 Cu3 -171.4(2) 3_566 . . . ?
O2 Cu2 O16 Cu3 -0.3(2) . . . . ?
O12 Cu2 O16 Cu3 94.2(2) . . . . ?
Cu1 Cu2 O16 Cu3 -78.1(3) . . . . ?
O10 Cu5 O17 Cu4 -135.6(3) 4_675 . . . ?
O4 Cu5 O17 Cu4 46.7(4) 1_455 . . . ?
O18 Cu5 O17 Cu4 -60.9(9) . . . . ?
O20 Cu5 O17 Cu4 122.3(15) . . . . ?
O21 Cu5 O17 Cu4 -25.3(7) . . . . ?
O19 Cu5 O17 Cu4 139.9(4) . . . . ?
O10 Cu5 O17 Cu3 -25.5(3) 4_675 . . . ?
O4 Cu5 O17 Cu3 156.9(4) 1_455 . . . ?
O18 Cu5 O17 Cu3 49.3(10) . . . . ?
O20 Cu5 O17 Cu3 -127.5(15) . . . . ?
O21 Cu5 O17 Cu3 84.8(7) . . . . ?
O19 Cu5 O17 Cu3 -109.9(4) . . . . ?
O3 Cu4 O17 Cu5 -42.4(3) 1_455 . . . ?
O16 Cu4 O17 Cu5 144.9(3) . . . . ?
N3 Cu4 O17 Cu5 48.9(10) . . . . ?
O12 Cu4 O17 Cu5 -134.6(2) . . . . ?
Cu3 Cu4 O17 Cu5 125.6(3) . . . . ?
O3 Cu4 O17 Cu3 -168.1(3) 1_455 . . . ?
O16 Cu4 O17 Cu3 19.3(2) . . . . ?
N3 Cu4 O17 Cu3 -76.7(9) . . . . ?
O12 Cu4 O17 Cu3 99.79(18) . . . . ?
O11 Cu3 O17 Cu5 41.2(3) 4_675 . . . ?
O16 Cu3 O17 Cu5 -139.7(3) . . . . ?
O5 Cu3 O17 Cu5 -58.7(3) 4_575 . . . ?
Cu4 Cu3 O17 Cu5 -120.6(3) . . . . ?
O11 Cu3 O17 Cu4 161.8(2) 4_675 . . . ?
O16 Cu3 O17 Cu4 -19.0(2) . . . . ?
O5 Cu3 O17 Cu4 61.93(19) 4_575 . . . ?
O10 Cu5 O18 O20 -100.3(9) 4_675 . . . ?
O17 Cu5 O18 O20 -178.3(10) . . . . ?
O4 Cu5 O18 O20 72.8(9) 1_455 . . . ?
O21 Cu5 O18 O20 139.4(12) . . . . ?
O19 Cu5 O18 O20 -20.2(10) . . . . ?
O10 Cu5 O20 O18 75.2(8) 4_675 . . . ?
O17 Cu5 O20 O18 178.2(10) . . . . ?
O4 Cu5 O20 O18 -102.5(8) 1_455 . . . ?
O21 Cu5 O20 O18 -32.7(9) . . . . ?
O19 Cu5 O20 O18 158.9(10) . . . . ?
C20 N1 N2 C19 0.7(10) . . . . ?
C18 N1 N2 C19 175.3(7) . . . . ?
O3 Cu4 N3 C20 88.0(7) 1_455 . . . ?
O16 Cu4 N3 C20 -99.2(7) . . . . ?
O17 Cu4 N3 C20 -5.3(14) . . . . ?
O12 Cu4 N3 C20 178.3(6) . . . . ?
Cu3 Cu4 N3 C20 -68.0(7) . . . . ?
O3 Cu4 N3 C19 -60.9(7) 1_455 . . . ?
O16 Cu4 N3 C19 112.0(7) . . . . ?
O17 Cu4 N3 C19 -154.2(8) . . . . ?
O12 Cu4 N3 C19 29.5(7) . . . . ?
Cu3 Cu4 N3 C19 143.1(6) . . . . ?
C22 N4 N5 C21 0.1(10) . . . . ?
C17 N4 N5 C21 172.5(9) . . . . ?
C6 C1 C2 C3 -1.4(11) . . . . ?
C7 C1 C2 C3 177.5(7) . . . . ?
C1 C2 C3 C4 0.4(12) . . . . ?
C1 C2 C3 C8 -178.5(7) . . . . ?
C2 C3 C4 C5 1.3(12) . . . . ?
C8 C3 C4 C5 -179.7(8) . . . . ?
C3 C4 C5 C6 -2.2(12) . . . . ?
C3 C4 C5 S1 174.9(6) . . . . ?
O6 S1 C5 C4 139.1(7) . . . . ?
O5 S1 C5 C4 -100.5(7) . . . . ?
O7 S1 C5 C4 19.4(8) . . . . ?
O6 S1 C5 C6 -43.8(7) . . . . ?
O5 S1 C5 C6 76.6(7) . . . . ?
O7 S1 C5 C6 -163.5(7) . . . . ?
C2 C1 C6 C5 0.5(11) . . . . ?
C7 C1 C6 C5 -178.3(6) . . . . ?
C4 C5 C6 C1 1.2(11) . . . . ?
S1 C5 C6 C1 -175.9(5) . . . . ?
Cu1 O1 C7 O2 -23.4(12) . . . . ?
Cu1 O1 C7 C1 161.2(5) . . . . ?
Cu2 O2 C7 O1 -2.1(10) . . . . ?
Cu2 O2 C7 C1 173.4(5) . . . . ?
C2 C1 C7 O1 10.1(11) . . . . ?
C6 C1 C7 O1 -171.1(7) . . . . ?
C2 C1 C7 O2 -165.8(7) . . . . ?
C6 C1 C7 O2 13.0(10) . . . . ?
Cu4 O3 C8 O4 -13.7(18) 1_655 . . . ?
Cu4 O3 C8 C3 171.2(6) 1_655 . . . ?
Cu5 O4 C8 O3 20.8(18) 1_655 . . . ?
Cu5 O4 C8 C3 -164.0(7) 1_655 . . . ?
C4 C3 C8 O3 172.3(8) . . . . ?
C2 C3 C8 O3 -8.8(13) . . . . ?
C4 C3 C8 O4 -3.4(14) . . . . ?
C2 C3 C8 O4 175.5(9) . . . . ?
C14 C9 C10 C11 0.3(12) . . . . ?
C15 C9 C10 C11 -176.6(7) . . . . ?
C9 C10 C11 C12 -0.5(12) . . . . ?
C9 C10 C11 C16 176.3(7) . . . . ?
C10 C11 C12 C13 0.2(11) . . . . ?
C16 C11 C12 C13 -176.5(7) . . . . ?
C11 C12 C13 C14 0.2(12) . . . . ?
C11 C12 C13 S2 176.2(6) . . . . ?
O13 S2 C13 C14 -83.6(7) . . . . ?
O12 S2 C13 C14 36.3(7) . . . . ?
O14 S2 C13 C14 152.6(6) . . . . ?
O13 S2 C13 C12 100.3(7) . . . . ?
O12 S2 C13 C12 -139.8(6) . . . . ?
O14 S2 C13 C12 -23.6(8) . . . . ?
C12 C13 C14 C9 -0.4(12) . . . . ?
S2 C13 C14 C9 -176.6(6) . . . . ?
C10 C9 C14 C13 0.2(12) . . . . ?
C15 C9 C14 C13 177.1(7) . . . . ?
Cu2 O8 C15 O9 3.1(9) 3_566 . . . ?
Cu2 O8 C15 C9 -175.7(5) 3_566 . . . ?
C10 C9 C15 O9 -14.0(12) . . . . ?
C14 C9 C15 O9 169.1(7) . . . . ?
C10 C9 C15 O8 164.9(7) . . . . ?
C14 C9 C15 O8 -12.0(11) . . . . ?
Cu5 O10 C16 O11 -19.1(13) 4_576 . . . ?
Cu5 O10 C16 C11 163.8(5) 4_576 . . . ?
Cu3 O11 C16 O10 -11.3(11) 4_576 . . . ?
Cu3 O11 C16 C11 165.7(5) 4_576 . . . ?
C10 C11 C16 O10 2.1(10) . . . . ?
C12 C11 C16 O10 178.8(7) . . . . ?
C10 C11 C16 O11 -175.4(7) . . . . ?
C12 C11 C16 O11 1.3(10) . . . . ?
C22 N4 C17 C18 -163.7(9) . . . . ?
N5 N4 C17 C18 25.2(14) . . . . ?
C20 N1 C18 C17 -144.2(10) . . . . ?
N2 N1 C18 C17 42.3(12) . . . . ?
N4 C17 C18 N1 63.6(13) . . . . ?
N1 N2 C19 N3 -1.7(10) . . . . ?
C20 N3 C19 N2 2.0(10) . . . . ?
Cu4 N3 C19 N2 156.2(6) . . . . ?
N2 N1 C20 N3 0.5(10) . . . . ?
C18 N1 C20 N3 -173.7(8) . . . . ?
C19 N3 C20 N1 -1.5(9) . . . . ?
Cu4 N3 C20 N1 -156.5(6) . . . . ?
N4 N5 C21 N6 -0.1(11) . . . . ?
C22 N6 C21 N5 0.0(11) . . . . ?
Cu3 N6 C21 N5 177.3(7) 1_455 . . . ?
C21 N6 C22 N4 0.1(10) . . . . ?
Cu3 N6 C22 N4 -177.1(6) 1_455 . . . ?
N5 N4 C22 N6 -0.1(10) . . . . ?
C17 N4 C22 N6 -172.2(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H1W N2 0.89(2) 2.35(6) 3.068(9) 138(7) 3_566
O16 H2W O23 0.89(2) 1.85(2) 2.698(10) 158(4) .
O17 H3W O14 0.89(2) 2.04(4) 2.890(9) 158(8) .
O22 H4W O15 0.89(2) 1.94(4) 2.778(9) 156(6) 3_666
O22 H5W O9 0.90(2) 1.97(4) 2.831(8) 159(6) 3_566
O23 H6W O7 0.90(2) 1.91(3) 2.806(11) 174(8) 4_575
O23 H7W O25 0.90(2) 2.04(3) 2.892(19) 157(6) 2_545

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.10
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.136


_database_code_depnum_ccdc_archive 'CCDC 928643'