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


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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. 
# 
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#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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data_Cu-tmtz-SO3bdc
_database_code_depnum_ccdc_archive 'CCDC 903581'
#TrackingRef 'BLLICutmtz.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H82 Cu3 N18 O22 S2'
_chemical_formula_weight         1710.22
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'
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'
N N 0.0061 0.0033 '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
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   9.7970(6)
_cell_length_b                   14.1459(10)
_cell_length_c                   15.7820(9)
_cell_angle_alpha                106.273(6)
_cell_angle_beta                 100.855(5)
_cell_angle_gamma                105.968(6)
_cell_volume                     1933.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    3128
_cell_measurement_theta_min      3.1831
_cell_measurement_theta_max      29.5061
_exptl_crystal_description       blue
_exptl_crystal_colour            prism
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             887
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5345
_exptl_absorpt_correction_T_max  0.8940
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.4692
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14256
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         26.90
_reflns_number_total             8260
_reflns_number_gt                6161
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_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^)+(0.0375P)^2^+1.0303P] 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         8260
_refine_ls_number_parameters     526
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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 -0.19523(4) 0.89383(3) 0.92725(3) 0.01976(12) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.02151(15) Uani 1 2 d S . .
S1 S -0.02188(8) 0.48261(6) 0.70475(6) 0.02220(19) Uani 1 1 d . . .
O1 O -0.0563(2) 0.85018(18) 0.86639(15) 0.0236(5) Uani 1 1 d . . .
O2 O 0.1664(2) 0.95440(18) 0.96457(17) 0.0296(6) Uani 1 1 d . . .
O3 O 0.5944(2) 0.84864(18) 0.92721(16) 0.0242(5) Uani 1 1 d . . .
O4 O 0.5681(2) 0.7054(2) 0.81173(18) 0.0368(6) Uani 1 1 d . . .
O5 O -0.1283(3) 0.4568(2) 0.75497(18) 0.0359(6) Uani 1 1 d . . .
O6 O 0.0649(3) 0.41491(19) 0.69197(18) 0.0347(6) Uani 1 1 d . . .
O7 O -0.0931(3) 0.4931(2) 0.61876(17) 0.0355(6) Uani 1 1 d . . .
O8 O 0.5956(3) 0.4478(2) 0.59277(17) 0.0276(6) Uani 1 1 d D . .
H1W H 0.693(2) 0.463(3) 0.600(2) 0.033 Uiso 1 1 d D . .
H2W H 0.578(4) 0.465(3) 0.6468(16) 0.033 Uiso 1 1 d D . .
O9 O 0.5756(3) 0.3981(2) 0.38287(19) 0.0392(7) Uani 1 1 d D . .
H3W H 0.528(4) 0.361(3) 0.3255(15) 0.047 Uiso 1 1 d D . .
H4W H 0.662(3) 0.389(3) 0.397(3) 0.047 Uiso 1 1 d D . .
O10 O 0.8436(3) 0.3655(3) 0.4354(2) 0.0483(8) Uani 1 1 d D . .
H5W H 0.866(5) 0.403(3) 0.4952(15) 0.058 Uiso 1 1 d D . .
H6W H 0.902(4) 0.395(3) 0.407(3) 0.058 Uiso 1 1 d D . .
O11 O 0.6039(6) 0.5049(5) 0.7746(4) 0.0787(17) Uani 0.75 1 d P . .
O12 O 0.5114(13) 0.4956(9) 0.7491(7) 0.030(2) Uani 0.25 1 d P . .
N1 N -0.2545(3) 1.0132(2) 0.71910(19) 0.0226(6) Uani 1 1 d . . .
N2 N -0.3365(3) 1.0571(3) 0.7676(2) 0.0359(8) Uani 1 1 d . . .
N3 N -0.2415(3) 0.9610(2) 0.8362(2) 0.0241(6) Uani 1 1 d . . .
N4 N -0.0515(3) 0.7553(2) 1.1075(2) 0.0299(7) Uani 1 1 d . . .
N5 N -0.0994(4) 0.8218(3) 1.1643(2) 0.0416(9) Uani 1 1 d . . .
N6 N -0.1379(3) 0.8369(2) 1.02513(19) 0.0239(6) Uani 1 1 d . . .
N7 N 0.1186(3) 0.2679(2) 0.4778(2) 0.0257(6) Uani 1 1 d . . .
N8 N 0.1172(3) 0.2327(2) 0.3874(2) 0.0273(7) Uani 1 1 d . . .
N9 N 0.3075(3) 0.3832(2) 0.4678(2) 0.0224(6) Uani 1 1 d . . .
C1 C -0.3720(3) 1.0171(3) 0.5667(2) 0.0209(7) Uani 1 1 d . . .
C2 C -0.4662(3) 0.9150(3) 0.5147(2) 0.0212(7) Uani 1 1 d . . .
C3 C -0.5956(3) 0.8964(3) 0.4467(2) 0.0219(7) Uani 1 1 d . . .
C4 C -0.2295(3) 1.0350(3) 0.6368(2) 0.0266(8) Uani 1 1 d . . .
H4A H -0.1789 0.9897 0.6079 0.032 Uiso 1 1 calc R . .
H4B H -0.1641 1.1080 0.6553 0.032 Uiso 1 1 calc R . .
C5 C -0.4338(4) 0.8223(3) 0.5326(3) 0.0342(9) Uani 1 1 d . . .
H5A H -0.3278 0.8412 0.5579 0.051 Uiso 1 1 calc R . .
H5B H -0.4689 0.7630 0.4752 0.051 Uiso 1 1 calc R . .
H5C H -0.4840 0.8035 0.5760 0.051 Uiso 1 1 calc R . .
C6 C -0.6927(4) 0.7841(3) 0.3881(3) 0.0376(9) Uani 1 1 d . . .
H6A H -0.6428 0.7539 0.3460 0.056 Uiso 1 1 calc R . .
H6B H -0.7861 0.7831 0.3532 0.056 Uiso 1 1 calc R . .
H6C H -0.7111 0.7433 0.4276 0.056 Uiso 1 1 calc R . .
C7 C -0.3259(4) 1.0230(3) 0.8371(3) 0.0357(9) Uani 1 1 d . . .
H7A H -0.3725 1.0399 0.8832 0.043 Uiso 1 1 calc R . .
C8 C -0.1987(3) 0.9575(3) 0.7612(2) 0.0231(7) Uani 1 1 d . . .
H8A H -0.1374 0.9209 0.7407 0.028 Uiso 1 1 calc R . .
C9 C 0.0105(5) 0.5928(3) 1.0657(3) 0.0389(10) Uani 1 1 d . . .
C10 C 0.1353(5) 0.5864(3) 1.0375(3) 0.0451(11) Uani 1 1 d . . .
C11 C 0.1252(5) 0.4921(3) 0.9722(3) 0.0436(11) Uani 1 1 d . . .
C12 C 0.0199(5) 0.6890(3) 1.1427(3) 0.0418(10) Uani 1 1 d . . .
H12A H -0.0284 0.6666 1.1863 0.050 Uiso 1 1 calc R . .
H12B H 0.1242 0.7305 1.1759 0.050 Uiso 1 1 calc R . .
C13 C 0.2785(6) 0.6789(4) 1.0763(4) 0.0804(17) Uani 1 1 d . . .
H13A H 0.2569 0.7435 1.0890 0.121 Uiso 1 1 calc R . .
H13B H 0.3349 0.6752 1.0319 0.121 Uiso 1 1 calc R . .
H13C H 0.3357 0.6775 1.1329 0.121 Uiso 1 1 calc R . .
C14 C 0.2609(5) 0.4822(4) 0.9435(4) 0.0602(13) Uani 1 1 d . . .
H14A H 0.3258 0.4705 0.9910 0.090 Uiso 1 1 calc R . .
H14B H 0.3131 0.5462 0.9349 0.090 Uiso 1 1 calc R . .
H14C H 0.2309 0.4234 0.8861 0.090 Uiso 1 1 calc R . .
C15 C -0.1510(4) 0.8683(3) 1.1111(3) 0.0373(10) Uani 1 1 d . . .
H15A H -0.1936 0.9192 1.1313 0.045 Uiso 1 1 calc R . .
C16 C -0.0739(4) 0.7658(3) 1.0258(2) 0.0277(8) Uani 1 1 d . . .
H16A H -0.0483 0.7283 0.9757 0.033 Uiso 1 1 calc R . .
C17 C 0.0048(4) 0.1006(3) 0.5037(3) 0.0281(8) Uani 1 1 d . . .
C18 C 0.1104(4) 0.0886(3) 0.5695(3) 0.0280(8) Uani 1 1 d . . .
C19 C 0.1047(4) -0.0130(3) 0.5665(3) 0.0302(8) Uani 1 1 d . . .
C20 C 0.0043(4) 0.2100(3) 0.5116(3) 0.0327(9) Uani 1 1 d . . .
H20A H -0.0934 0.2042 0.4766 0.039 Uiso 1 1 calc R . .
H20B H 0.0198 0.2504 0.5764 0.039 Uiso 1 1 calc R . .
C21 C 0.2293(4) 0.1827(3) 0.6448(3) 0.0416(10) Uani 1 1 d . . .
H21A H 0.2101 0.1873 0.7036 0.062 Uiso 1 1 calc R . .
H21B H 0.2290 0.2460 0.6323 0.062 Uiso 1 1 calc R . .
H21C H 0.3253 0.1753 0.6467 0.062 Uiso 1 1 calc R . .
C22 C 0.2173(4) -0.0258(3) 0.6388(3) 0.0432(10) Uani 1 1 d . . .
H22A H 0.1773 -0.0939 0.6443 0.065 Uiso 1 1 calc R . .
H22B H 0.2391 0.0291 0.6977 0.065 Uiso 1 1 calc R . .
H22C H 0.3076 -0.0206 0.6207 0.065 Uiso 1 1 calc R . .
C23 C 0.2326(3) 0.3051(3) 0.3855(2) 0.0250(8) Uani 1 1 d . . .
H23A H 0.2610 0.3030 0.3315 0.030 Uiso 1 1 calc R . .
C24 C 0.2311(4) 0.3569(3) 0.5235(3) 0.0253(8) Uani 1 1 d . . .
H24A H 0.2535 0.3959 0.5865 0.030 Uiso 1 1 calc R . .
C25 C 0.1425(3) 0.7899(2) 0.8604(2) 0.0176(7) Uani 1 1 d . . .
C26 C 0.2955(3) 0.8128(3) 0.8793(2) 0.0201(7) Uani 1 1 d . . .
H26A H 0.3606 0.8809 0.9166 0.024 Uiso 1 1 calc R . .
C27 C 0.3517(3) 0.7357(3) 0.8434(2) 0.0204(7) Uani 1 1 d . . .
C28 C 0.2559(3) 0.6342(3) 0.7897(2) 0.0208(7) Uani 1 1 d . . .
H28A H 0.2939 0.5818 0.7651 0.025 Uiso 1 1 calc R . .
C29 C 0.1039(3) 0.6109(2) 0.7726(2) 0.0182(7) Uani 1 1 d . . .
C30 C 0.0478(3) 0.6888(2) 0.8064(2) 0.0182(7) Uani 1 1 d . . .
H30A H -0.0554 0.6731 0.7925 0.022 Uiso 1 1 calc R . .
C31 C 0.0821(3) 0.8738(3) 0.9013(2) 0.0196(7) Uani 1 1 d . . .
C32 C 0.5175(3) 0.7643(3) 0.8617(2) 0.0237(8) Uani 1 1 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 0.01643(19) 0.0239(2) 0.0250(2) 0.0114(2) 0.00775(17) 0.01210(17)
Cu2 0.0196(3) 0.0175(3) 0.0265(3) 0.0108(3) 0.0041(2) 0.0039(2)
S1 0.0194(4) 0.0146(4) 0.0237(5) 0.0004(4) 0.0007(3) 0.0025(3)
O1 0.0192(11) 0.0307(14) 0.0229(13) 0.0059(11) 0.0056(10) 0.0157(11)
O2 0.0269(12) 0.0176(13) 0.0327(15) -0.0045(12) 0.0042(11) 0.0070(11)
O3 0.0130(10) 0.0237(13) 0.0261(14) -0.0003(11) 0.0029(10) 0.0029(10)
O4 0.0173(11) 0.0334(16) 0.0455(17) -0.0065(13) 0.0074(11) 0.0096(11)
O5 0.0299(13) 0.0281(15) 0.0399(17) 0.0065(13) 0.0116(12) -0.0002(11)
O6 0.0309(13) 0.0197(14) 0.0434(17) -0.0013(12) 0.0047(12) 0.0102(11)
O7 0.0374(14) 0.0302(15) 0.0268(15) 0.0078(13) -0.0032(11) 0.0041(12)
O8 0.0252(12) 0.0286(14) 0.0303(15) 0.0142(13) 0.0046(11) 0.0097(11)
O9 0.0338(14) 0.0448(18) 0.0317(16) 0.0002(14) 0.0089(13) 0.0165(14)
O10 0.0537(18) 0.061(2) 0.0313(18) 0.0125(17) 0.0119(15) 0.0261(17)
O11 0.079(4) 0.087(4) 0.063(4) 0.000(3) 0.013(3) 0.051(4)
O12 0.051(7) 0.038(7) 0.018(6) 0.020(5) 0.016(5) 0.026(6)
N1 0.0229(13) 0.0282(16) 0.0198(16) 0.0099(14) 0.0049(12) 0.0128(13)
N2 0.0464(18) 0.048(2) 0.038(2) 0.0254(18) 0.0217(16) 0.0352(17)
N3 0.0248(14) 0.0294(17) 0.0264(17) 0.0126(14) 0.0097(12) 0.0173(13)
N4 0.0481(18) 0.0259(17) 0.0201(17) 0.0074(14) 0.0106(14) 0.0198(15)
N5 0.068(2) 0.044(2) 0.029(2) 0.0168(18) 0.0240(17) 0.0344(19)
N6 0.0256(14) 0.0273(17) 0.0245(17) 0.0117(14) 0.0094(12) 0.0137(13)
N7 0.0250(14) 0.0174(15) 0.0352(19) 0.0085(14) 0.0132(13) 0.0056(13)
N8 0.0244(14) 0.0219(16) 0.0315(18) 0.0089(15) 0.0052(13) 0.0043(13)
N9 0.0231(14) 0.0185(15) 0.0258(17) 0.0107(14) 0.0061(12) 0.0052(12)
C1 0.0209(15) 0.0248(19) 0.0174(18) 0.0084(16) 0.0050(13) 0.0080(15)
C2 0.0282(17) 0.0190(18) 0.0209(18) 0.0096(15) 0.0087(14) 0.0109(15)
C3 0.0250(16) 0.0177(17) 0.0204(19) 0.0067(15) 0.0047(14) 0.0049(14)
C4 0.0246(17) 0.031(2) 0.026(2) 0.0144(18) 0.0073(15) 0.0091(16)
C5 0.044(2) 0.022(2) 0.037(2) 0.0123(18) 0.0052(18) 0.0159(18)
C6 0.037(2) 0.019(2) 0.043(3) 0.0045(19) -0.0031(18) 0.0050(17)
C7 0.049(2) 0.047(3) 0.033(2) 0.021(2) 0.0212(19) 0.035(2)
C8 0.0230(16) 0.0251(19) 0.024(2) 0.0091(16) 0.0060(14) 0.0130(15)
C9 0.069(3) 0.032(2) 0.023(2) 0.0134(19) 0.007(2) 0.030(2)
C10 0.067(3) 0.035(3) 0.041(3) 0.017(2) 0.014(2) 0.027(2)
C11 0.071(3) 0.042(3) 0.035(3) 0.023(2) 0.017(2) 0.035(2)
C12 0.073(3) 0.036(2) 0.026(2) 0.015(2) 0.009(2) 0.033(2)
C13 0.083(4) 0.052(4) 0.094(5) 0.004(3) 0.031(4) 0.022(3)
C14 0.074(3) 0.048(3) 0.066(4) 0.017(3) 0.030(3) 0.028(3)
C15 0.053(2) 0.043(2) 0.036(2) 0.019(2) 0.024(2) 0.033(2)
C16 0.040(2) 0.029(2) 0.022(2) 0.0115(17) 0.0114(16) 0.0198(17)
C17 0.0331(18) 0.0211(19) 0.032(2) 0.0081(17) 0.0218(17) 0.0045(16)
C18 0.0306(18) 0.0217(19) 0.029(2) 0.0070(17) 0.0178(16) 0.0004(15)
C19 0.0309(18) 0.029(2) 0.033(2) 0.0134(18) 0.0173(17) 0.0056(17)
C20 0.0330(19) 0.023(2) 0.045(2) 0.0094(19) 0.0244(18) 0.0070(16)
C21 0.052(2) 0.028(2) 0.030(2) 0.0067(19) 0.0091(19) -0.0033(19)
C22 0.044(2) 0.038(3) 0.043(3) 0.016(2) 0.010(2) 0.007(2)
C23 0.0263(17) 0.025(2) 0.024(2) 0.0104(17) 0.0066(15) 0.0083(16)
C24 0.0296(18) 0.0172(18) 0.028(2) 0.0055(16) 0.0095(16) 0.0079(15)
C25 0.0156(14) 0.0164(17) 0.0181(17) 0.0024(14) 0.0037(13) 0.0062(13)
C26 0.0160(14) 0.0161(17) 0.0214(18) 0.0019(15) 0.0020(13) 0.0024(13)
C27 0.0128(14) 0.0220(18) 0.0243(19) 0.0055(16) 0.0052(13) 0.0059(14)
C28 0.0191(15) 0.0171(17) 0.0239(19) 0.0022(15) 0.0051(14) 0.0088(14)
C29 0.0171(15) 0.0135(16) 0.0196(18) 0.0026(14) 0.0032(13) 0.0036(13)
C30 0.0133(14) 0.0201(18) 0.0203(18) 0.0056(15) 0.0040(13) 0.0067(13)
C31 0.0234(16) 0.0196(18) 0.0203(18) 0.0081(15) 0.0093(14) 0.0113(15)
C32 0.0136(15) 0.027(2) 0.032(2) 0.0111(18) 0.0071(14) 0.0086(15)
_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 O1 1.944(2) . ?
Cu1 O3 1.982(2) 1_455 ?
Cu1 N3 1.982(3) . ?
Cu1 N6 1.992(3) . ?
Cu1 O2 2.244(2) 2_577 ?
Cu2 N9 2.000(3) . ?
Cu2 N9 2.000(3) 2_666 ?
Cu2 O8 2.009(2) . ?
Cu2 O8 2.009(2) 2_666 ?
Cu2 O9 2.378(3) 2_666 ?
Cu2 O9 2.378(3) . ?
S1 O6 1.444(2) . ?
S1 O5 1.453(3) . ?
S1 O7 1.471(2) . ?
S1 C29 1.773(3) . ?
O1 C31 1.273(4) . ?
O2 C31 1.229(4) . ?
O2 Cu1 2.244(2) 2_577 ?
O3 C32 1.257(4) . ?
O3 Cu1 1.982(2) 1_655 ?
O4 C32 1.253(4) . ?
O8 H1W 0.893(18) . ?
O8 H2W 0.881(18) . ?
O9 H3W 0.867(19) . ?
O9 H4W 0.885(18) . ?
O10 H5W 0.893(19) . ?
O10 H6W 0.880(19) . ?
O11 O12 0.876(10) . ?
N1 C8 1.324(4) . ?
N1 N2 1.363(4) . ?
N1 C4 1.464(4) . ?
N2 C7 1.314(4) . ?
N3 C8 1.322(4) . ?
N3 C7 1.360(4) . ?
N4 C16 1.322(4) . ?
N4 N5 1.357(4) . ?
N4 C12 1.478(4) . ?
N5 C15 1.314(4) . ?
N6 C16 1.326(4) . ?
N6 C15 1.346(4) . ?
N7 C24 1.323(4) . ?
N7 N8 1.370(4) . ?
N7 C20 1.475(4) . ?
N8 C23 1.312(4) . ?
N9 C24 1.323(4) . ?
N9 C23 1.356(4) . ?
C1 C2 1.389(5) . ?
C1 C3 1.406(4) 2_476 ?
C1 C4 1.518(4) . ?
C2 C3 1.405(4) . ?
C2 C5 1.517(4) . ?
C3 C1 1.406(4) 2_476 ?
C3 C6 1.516(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9400 . ?
C8 H8A 0.9400 . ?
C9 C10 1.395(6) . ?
C9 C11 1.410(6) 2_567 ?
C9 C12 1.516(5) . ?
C10 C11 1.403(6) . ?
C10 C13 1.507(7) . ?
C11 C9 1.410(6) 2_567 ?
C11 C14 1.513(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9400 . ?
C17 C19 1.402(5) 2_556 ?
C17 C18 1.403(5) . ?
C17 C20 1.518(5) . ?
C18 C19 1.410(5) . ?
C18 C21 1.510(5) . ?
C19 C17 1.402(5) 2_556 ?
C19 C22 1.518(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9400 . ?
C24 H24A 0.9400 . ?
C25 C30 1.386(4) . ?
C25 C26 1.397(4) . ?
C25 C31 1.509(4) . ?
C26 C27 1.384(4) . ?
C26 H26A 0.9400 . ?
C27 C28 1.392(4) . ?
C27 C32 1.511(4) . ?
C28 C29 1.388(4) . ?
C28 H28A 0.9400 . ?
C29 C30 1.384(4) . ?
C30 H30A 0.9400 . ?
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 O3 142.68(10) . 1_455 ?
O1 Cu1 N3 89.47(10) . . ?
O3 Cu1 N3 90.39(10) 1_455 . ?
O1 Cu1 N6 91.03(10) . . ?
O3 Cu1 N6 91.82(10) 1_455 . ?
N3 Cu1 N6 175.66(13) . . ?
O1 Cu1 O2 130.82(9) . 2_577 ?
O3 Cu1 O2 86.38(9) 1_455 2_577 ?
N3 Cu1 O2 86.31(11) . 2_577 ?
N6 Cu1 O2 90.10(10) . 2_577 ?
N9 Cu2 N9 180.0(2) . 2_666 ?
N9 Cu2 O8 90.93(10) . . ?
N9 Cu2 O8 89.07(10) 2_666 . ?
N9 Cu2 O8 89.07(10) . 2_666 ?
N9 Cu2 O8 90.93(10) 2_666 2_666 ?
O8 Cu2 O8 180.000(1) . 2_666 ?
N9 Cu2 O9 88.39(11) . 2_666 ?
N9 Cu2 O9 91.61(11) 2_666 2_666 ?
O8 Cu2 O9 88.83(10) . 2_666 ?
O8 Cu2 O9 91.17(10) 2_666 2_666 ?
N9 Cu2 O9 91.61(11) . . ?
N9 Cu2 O9 88.39(11) 2_666 . ?
O8 Cu2 O9 91.17(10) . . ?
O8 Cu2 O9 88.83(10) 2_666 . ?
O9 Cu2 O9 180.000(1) 2_666 . ?
O6 S1 O5 114.19(15) . . ?
O6 S1 O7 113.45(16) . . ?
O5 S1 O7 110.96(15) . . ?
O6 S1 C29 106.82(14) . . ?
O5 S1 C29 106.26(15) . . ?
O7 S1 C29 104.31(14) . . ?
C31 O1 Cu1 127.4(2) . . ?
C31 O2 Cu1 148.1(2) . 2_577 ?
C32 O3 Cu1 111.69(19) . 1_655 ?
Cu2 O8 H1W 113(2) . . ?
Cu2 O8 H2W 116(2) . . ?
H1W O8 H2W 110(3) . . ?
Cu2 O9 H3W 130(3) . . ?
Cu2 O9 H4W 120(3) . . ?
H3W O9 H4W 110(4) . . ?
H5W O10 H6W 114(4) . . ?
C8 N1 N2 109.9(3) . . ?
C8 N1 C4 128.4(3) . . ?
N2 N1 C4 121.6(2) . . ?
C7 N2 N1 102.7(3) . . ?
C8 N3 C7 103.3(3) . . ?
C8 N3 Cu1 129.2(2) . . ?
C7 N3 Cu1 127.5(2) . . ?
C16 N4 N5 110.0(3) . . ?
C16 N4 C12 130.3(3) . . ?
N5 N4 C12 119.7(3) . . ?
C15 N5 N4 102.4(3) . . ?
C16 N6 C15 103.0(3) . . ?
C16 N6 Cu1 130.9(2) . . ?
C15 N6 Cu1 126.0(2) . . ?
C24 N7 N8 109.8(3) . . ?
C24 N7 C20 128.9(3) . . ?
N8 N7 C20 121.2(3) . . ?
C23 N8 N7 102.4(3) . . ?
C24 N9 C23 103.2(3) . . ?
C24 N9 Cu2 128.3(2) . . ?
C23 N9 Cu2 128.1(2) . . ?
C2 C1 C3 121.0(3) . 2_476 ?
C2 C1 C4 119.2(3) . . ?
C3 C1 C4 119.8(3) 2_476 . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 C5 120.6(3) . . ?
C3 C2 C5 119.1(3) . . ?
C2 C3 C1 118.7(3) . 2_476 ?
C2 C3 C6 119.1(3) . . ?
C1 C3 C6 122.2(3) 2_476 . ?
N1 C4 C1 112.9(3) . . ?
N1 C4 H4A 109.0 . . ?
C1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C1 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 N3 114.0(3) . . ?
N2 C7 H7A 123.0 . . ?
N3 C7 H7A 123.0 . . ?
N3 C8 N1 110.1(3) . . ?
N3 C8 H8A 124.9 . . ?
N1 C8 H8A 124.9 . . ?
C10 C9 C11 121.1(4) . 2_567 ?
C10 C9 C12 120.7(4) . . ?
C11 C9 C12 118.1(4) 2_567 . ?
C9 C10 C11 118.7(4) . . ?
C9 C10 C13 120.7(4) . . ?
C11 C10 C13 120.5(4) . . ?
C10 C11 C9 120.1(4) . 2_567 ?
C10 C11 C14 119.5(4) . . ?
C9 C11 C14 120.4(4) 2_567 . ?
N4 C12 C9 111.9(3) . . ?
N4 C12 H12A 109.2 . . ?
C9 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
C9 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 N6 114.6(3) . . ?
N5 C15 H15A 122.7 . . ?
N6 C15 H15A 122.7 . . ?
N4 C16 N6 110.0(3) . . ?
N4 C16 H16A 125.0 . . ?
N6 C16 H16A 125.0 . . ?
C19 C17 C18 121.0(3) 2_556 . ?
C19 C17 C20 119.5(3) 2_556 . ?
C18 C17 C20 119.4(3) . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 C21 121.2(3) . . ?
C19 C18 C21 119.1(3) . . ?
C17 C19 C18 119.3(3) 2_556 . ?
C17 C19 C22 121.1(3) 2_556 . ?
C18 C19 C22 119.6(3) . . ?
N7 C20 C17 113.6(3) . . ?
N7 C20 H20A 108.9 . . ?
C17 C20 H20A 108.9 . . ?
N7 C20 H20B 108.9 . . ?
C17 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 N9 114.4(3) . . ?
N8 C23 H23A 122.8 . . ?
N9 C23 H23A 122.8 . . ?
N9 C24 N7 110.2(3) . . ?
N9 C24 H24A 124.9 . . ?
N7 C24 H24A 124.9 . . ?
C30 C25 C26 119.2(3) . . ?
C30 C25 C31 120.7(3) . . ?
C26 C25 C31 120.0(3) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 C32 118.9(3) . . ?
C28 C27 C32 121.0(3) . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 S1 118.7(2) . . ?
C28 C29 S1 121.0(2) . . ?
C29 C30 C25 120.5(3) . . ?
C29 C30 H30A 119.8 . . ?
C25 C30 H30A 119.8 . . ?
O2 C31 O1 127.0(3) . . ?
O2 C31 C25 118.9(3) . . ?
O1 C31 C25 114.1(3) . . ?
O4 C32 O3 125.1(3) . . ?
O4 C32 C27 119.4(3) . . ?
O3 C32 C27 115.5(3) . . ?
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
O3 Cu1 O1 C31 -149.6(2) 1_455 . . . ?
N3 Cu1 O1 C31 120.4(3) . . . . ?
N6 Cu1 O1 C31 -55.3(3) . . . . ?
O2 Cu1 O1 C31 35.7(3) 2_577 . . . ?
C8 N1 N2 C7 -0.8(4) . . . . ?
C4 N1 N2 C7 -176.9(3) . . . . ?
O1 Cu1 N3 C8 7.2(3) . . . . ?
O3 Cu1 N3 C8 -135.5(3) 1_455 . . . ?
O2 Cu1 N3 C8 138.2(3) 2_577 . . . ?
O1 Cu1 N3 C7 -172.4(3) . . . . ?
O3 Cu1 N3 C7 44.9(3) 1_455 . . . ?
O2 Cu1 N3 C7 -41.4(3) 2_577 . . . ?
C16 N4 N5 C15 0.9(4) . . . . ?
C12 N4 N5 C15 178.3(4) . . . . ?
O1 Cu1 N6 C16 -20.9(3) . . . . ?
O3 Cu1 N6 C16 121.8(3) 1_455 . . . ?
O2 Cu1 N6 C16 -151.8(3) 2_577 . . . ?
O1 Cu1 N6 C15 155.7(3) . . . . ?
O3 Cu1 N6 C15 -61.5(3) 1_455 . . . ?
O2 Cu1 N6 C15 24.9(3) 2_577 . . . ?
C24 N7 N8 C23 0.2(3) . . . . ?
C20 N7 N8 C23 179.1(3) . . . . ?
O8 Cu2 N9 C24 54.3(3) . . . . ?
O8 Cu2 N9 C24 -125.7(3) 2_666 . . . ?
O9 Cu2 N9 C24 -34.5(3) 2_666 . . . ?
O9 Cu2 N9 C24 145.5(3) . . . . ?
O8 Cu2 N9 C23 -117.6(3) . . . . ?
O8 Cu2 N9 C23 62.4(3) 2_666 . . . ?
O9 Cu2 N9 C23 153.5(3) 2_666 . . . ?
O9 Cu2 N9 C23 -26.5(3) . . . . ?
C3 C1 C2 C3 0.6(5) 2_476 . . . ?
C4 C1 C2 C3 -177.3(3) . . . . ?
C3 C1 C2 C5 -177.3(3) 2_476 . . . ?
C4 C1 C2 C5 4.7(5) . . . . ?
C1 C2 C3 C1 -0.6(5) . . . 2_476 ?
C5 C2 C3 C1 177.4(3) . . . 2_476 ?
C1 C2 C3 C6 177.2(3) . . . . ?
C5 C2 C3 C6 -4.8(5) . . . . ?
C8 N1 C4 C1 132.9(3) . . . . ?
N2 N1 C4 C1 -51.8(4) . . . . ?
C2 C1 C4 N1 -73.7(4) . . . . ?
C3 C1 C4 N1 108.3(3) 2_476 . . . ?
N1 N2 C7 N3 0.5(5) . . . . ?
C8 N3 C7 N2 -0.1(5) . . . . ?
Cu1 N3 C7 N2 179.6(3) . . . . ?
C7 N3 C8 N1 -0.5(4) . . . . ?
Cu1 N3 C8 N1 179.8(2) . . . . ?
N2 N1 C8 N3 0.8(4) . . . . ?
C4 N1 C8 N3 176.6(3) . . . . ?
C11 C9 C10 C11 -1.9(6) 2_567 . . . ?
C12 C9 C10 C11 174.1(3) . . . . ?
C11 C9 C10 C13 178.0(4) 2_567 . . . ?
C12 C9 C10 C13 -6.0(6) . . . . ?
C9 C10 C11 C9 1.9(6) . . . 2_567 ?
C13 C10 C11 C9 -178.0(4) . . . 2_567 ?
C9 C10 C11 C14 -177.7(3) . . . . ?
C13 C10 C11 C14 2.5(6) . . . . ?
C16 N4 C12 C9 -25.9(6) . . . . ?
N5 N4 C12 C9 157.3(4) . . . . ?
C10 C9 C12 N4 106.2(4) . . . . ?
C11 C9 C12 N4 -77.6(4) 2_567 . . . ?
N4 N5 C15 N6 -0.7(5) . . . . ?
C16 N6 C15 N5 0.2(5) . . . . ?
Cu1 N6 C15 N5 -177.2(3) . . . . ?
N5 N4 C16 N6 -0.8(4) . . . . ?
C12 N4 C16 N6 -177.9(4) . . . . ?
C15 N6 C16 N4 0.4(4) . . . . ?
Cu1 N6 C16 N4 177.6(2) . . . . ?
C19 C17 C18 C19 -1.4(5) 2_556 . . . ?
C20 C17 C18 C19 175.3(3) . . . . ?
C19 C17 C18 C21 179.5(3) 2_556 . . . ?
C20 C17 C18 C21 -3.8(5) . . . . ?
C17 C18 C19 C17 1.4(5) . . . 2_556 ?
C21 C18 C19 C17 -179.5(3) . . . 2_556 ?
C17 C18 C19 C22 -178.9(3) . . . . ?
C21 C18 C19 C22 0.2(5) . . . . ?
C24 N7 C20 C17 -118.3(4) . . . . ?
N8 N7 C20 C17 63.0(4) . . . . ?
C19 C17 C20 N7 -104.0(4) 2_556 . . . ?
C18 C17 C20 N7 79.1(4) . . . . ?
N7 N8 C23 N9 0.3(3) . . . . ?
C24 N9 C23 N8 -0.7(3) . . . . ?
Cu2 N9 C23 N8 172.8(2) . . . . ?
C23 N9 C24 N7 0.8(3) . . . . ?
Cu2 N9 C24 N7 -172.7(2) . . . . ?
N8 N7 C24 N9 -0.7(3) . . . . ?
C20 N7 C24 N9 -179.5(3) . . . . ?
C30 C25 C26 C27 0.9(5) . . . . ?
C31 C25 C26 C27 178.8(3) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C25 C26 C27 C32 177.3(3) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C32 C27 C28 C29 -178.8(3) . . . . ?
C27 C28 C29 C30 2.1(5) . . . . ?
C27 C28 C29 S1 -179.9(2) . . . . ?
O6 S1 C29 C30 -170.9(2) . . . . ?
O5 S1 C29 C30 -48.6(3) . . . . ?
O7 S1 C29 C30 68.7(3) . . . . ?
O6 S1 C29 C28 11.1(3) . . . . ?
O5 S1 C29 C28 133.3(3) . . . . ?
O7 S1 C29 C28 -109.3(3) . . . . ?
C28 C29 C30 C25 -2.5(5) . . . . ?
S1 C29 C30 C25 179.4(2) . . . . ?
C26 C25 C30 C29 1.0(5) . . . . ?
C31 C25 C30 C29 -176.9(3) . . . . ?
Cu1 O2 C31 O1 5.3(7) 2_577 . . . ?
Cu1 O2 C31 C25 -172.5(3) 2_577 . . . ?
Cu1 O1 C31 O2 -29.2(5) . . . . ?
Cu1 O1 C31 C25 148.7(2) . . . . ?
C30 C25 C31 O2 163.7(3) . . . . ?
C26 C25 C31 O2 -14.1(4) . . . . ?
C30 C25 C31 O1 -14.3(4) . . . . ?
C26 C25 C31 O1 167.8(3) . . . . ?
Cu1 O3 C32 O4 11.6(4) 1_655 . . . ?
Cu1 O3 C32 C27 -167.4(2) 1_655 . . . ?
C26 C27 C32 O4 -161.5(3) . . . . ?
C28 C27 C32 O4 17.1(5) . . . . ?
C26 C27 C32 O3 17.5(4) . . . . ?
C28 C27 C32 O3 -163.9(3) . . . . ?
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
O8 H1W O7 0.893(18) 1.970(19) 2.862(3) 178(3) 1_655
O8 H2W O11 0.881(18) 1.88(2) 2.733(6) 162(3) .
O8 H2W O12 0.881(18) 1.84(2) 2.713(10) 171(3) .
O9 H3W O4 0.867(19) 2.02(2) 2.877(4) 171(4) 2_666
O9 H4W O10 0.885(18) 1.919(19) 2.803(4) 175(4) .
O10 H5W O7 0.893(19) 1.90(2) 2.793(4) 174(4) 1_655
O10 H6W O7 0.880(19) 2.28(2) 3.123(4) 161(4) 2_666
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.90
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.085