Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Prof Wei-Yin Sun'
_publ_contact_author_address     
;
Coordination Chemistry Institute
Nanjing University
Nanjing
210093
CHINA
;

_publ_contact_author_email       SUNWY@NJU.EDU.CN

_publ_section_title              
;
Syntheses, crystal structures and properties of novel copper(II) complexes
obtained by reactions of CuSO4I5H2O with tripodal ligands
;
loop_
_publ_author_name
'Wei-Yin Sun.'
'Jian Fan.'
'Hiroyuki Kawaguchi.'
'Taka-aki Okamura.'
;
You Song
;
'Norikazu Ueyama.'
'Wei Zhao.'

data_4
_database_code_depnum_ccdc_archive 'CCDC 259747'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H14 Cu N6 O5 S'
_chemical_formula_sum            'C15 H14 Cu N6 O5 S'
_chemical_formula_weight         453.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.6760(17)
_cell_length_b                   9.911(2)
_cell_length_c                   9.999(2)
_cell_angle_alpha                82.30(3)
_cell_angle_beta                 81.31(3)
_cell_angle_gamma                89.57(3)
_cell_volume                     842.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      11
_cell_measurement_theta_max      13

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             462
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_type   PSI-Scan
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Nonius CAD4/PC'
_diffrn_measurement_method       \w/2\q
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3175
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         24.97
_reflns_number_total             2962
_reflns_number_gt                2250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_cell_refinement       'CAD-4 software'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_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 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^)+(0.0388P)^2^+1.3764P] 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         2962
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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 0.5000 0.5000 0.5000 0.02096(18) Uani 1 2 d S . .
Cu2 Cu 0.0000 -0.5000 0.0000 0.02461(19) Uani 1 2 d S . .
S1 S 0.27369(12) 0.35613(10) 0.71874(10) 0.0240(2) Uani 1 1 d . . .
O1 O 0.3350(5) 0.0380(5) 0.9401(5) 0.0823(14) Uani 1 1 d . . .
O11 O 0.4465(3) 0.3729(3) 0.6709(3) 0.0271(6) Uani 1 1 d . . .
O12 O 0.1949(3) 0.4289(3) 0.6112(3) 0.0321(7) Uani 1 1 d . . .
O13 O 0.2348(4) 0.2102(3) 0.7377(3) 0.0372(7) Uani 1 1 d . . .
O14 O 0.2343(4) 0.4124(3) 0.8475(3) 0.0348(7) Uani 1 1 d . . .
N11 N 0.3716(4) 0.1601(3) 0.3544(3) 0.0235(7) Uani 1 1 d . . .
N12 N 0.4648(4) 0.3541(3) 0.3920(3) 0.0236(7) Uani 1 1 d . . .
N31 N 0.2469(4) -0.2714(3) 0.2149(3) 0.0212(7) Uani 1 1 d . . .
N32 N 0.1550(4) -0.4089(3) 0.0909(3) 0.0233(7) Uani 1 1 d . . .
N51 N 0.0906(4) -0.1872(3) 0.6830(3) 0.0229(7) Uani 1 1 d . . .
N52 N 0.0095(4) -0.3281(3) 0.8684(3) 0.0265(8) Uani 1 1 d . . .
C1 C 0.3064(4) 0.0259(4) 0.3860(4) 0.0228(8) Uani 1 1 d . . .
C2 C 0.3161(5) -0.0585(4) 0.2857(4) 0.0238(9) Uani 1 1 d . . .
H1 H 0.3681 -0.0301 0.1982 0.029 Uiso 1 1 calc R . .
C3 C 0.2465(4) -0.1861(4) 0.3189(4) 0.0213(8) Uani 1 1 d . . .
C4 C 0.1717(5) -0.2299(4) 0.4492(4) 0.0252(9) Uani 1 1 d . . .
H2 H 0.1273 -0.3167 0.4708 0.030 Uiso 1 1 calc R . .
C5 C 0.1638(5) -0.1428(4) 0.5475(4) 0.0221(8) Uani 1 1 d . . .
C6 C 0.2305(5) -0.0138(4) 0.5166(4) 0.0239(9) Uani 1 1 d . . .
H3 H 0.2242 0.0448 0.5825 0.029 Uiso 1 1 calc R . .
C12 C 0.4326(5) 0.2271(4) 0.4432(4) 0.0240(9) Uani 1 1 d . . .
H4 H 0.4496 0.1882 0.5295 0.029 Uiso 1 1 calc R . .
C13 C 0.4219(5) 0.3702(4) 0.2641(4) 0.0270(9) Uani 1 1 d . . .
H5 H 0.4304 0.4511 0.2043 0.032 Uiso 1 1 calc R . .
C14 C 0.3655(5) 0.2518(4) 0.2379(4) 0.0316(10) Uani 1 1 d . . .
H6 H 0.3300 0.2351 0.1584 0.038 Uiso 1 1 calc R . .
C32 C 0.1287(5) -0.3562(4) 0.2053(4) 0.0239(9) Uani 1 1 d . . .
H7 H 0.0408 -0.3746 0.2711 0.029 Uiso 1 1 calc R . .
C33 C 0.2966(5) -0.3585(4) 0.0244(4) 0.0265(9) Uani 1 1 d . . .
H8 H 0.3453 -0.3805 -0.0591 0.032 Uiso 1 1 calc R . .
C34 C 0.3549(5) -0.2724(4) 0.0983(4) 0.0270(9) Uani 1 1 d . . .
H9 H 0.4484 -0.2236 0.0755 0.032 Uiso 1 1 calc R . .
C52 C 0.0724(5) -0.3187(4) 0.7399(4) 0.0262(9) Uani 1 1 d . . .
H10 H 0.1009 -0.3927 0.6939 0.031 Uiso 1 1 calc R . .
C53 C -0.0141(5) -0.1967(4) 0.8974(4) 0.0280(9) Uani 1 1 d . . .
H11 H -0.0573 -0.1723 0.9815 0.034 Uiso 1 1 calc R . .
C54 C 0.0354(5) -0.1095(4) 0.7845(4) 0.0303(10) Uani 1 1 d . . .
H12 H 0.0330 -0.0149 0.7762 0.036 Uiso 1 1 calc R . .

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 0.0248(4) 0.0155(3) 0.0226(4) -0.0056(3) -0.0009(3) -0.0050(3)
Cu2 0.0374(4) 0.0201(4) 0.0172(3) -0.0017(3) -0.0069(3) -0.0131(3)
S1 0.0304(6) 0.0197(5) 0.0212(5) -0.0050(4) 0.0014(4) -0.0061(4)
O1 0.074(3) 0.091(3) 0.078(3) 0.012(3) -0.023(3) 0.000(3)
O11 0.0301(16) 0.0245(14) 0.0272(15) -0.0055(12) -0.0041(12) -0.0051(12)
O12 0.0330(16) 0.0362(17) 0.0259(15) -0.0033(13) -0.0020(13) 0.0028(13)
O13 0.050(2) 0.0221(15) 0.0369(17) -0.0044(13) 0.0035(15) -0.0152(14)
O14 0.0481(19) 0.0336(17) 0.0213(15) -0.0086(13) 0.0038(13) -0.0039(14)
N11 0.0328(19) 0.0166(16) 0.0203(16) -0.0030(13) -0.0012(14) -0.0079(14)
N12 0.0282(19) 0.0187(16) 0.0228(17) -0.0035(13) 0.0009(14) -0.0061(14)
N31 0.0257(17) 0.0190(16) 0.0191(16) -0.0051(13) -0.0018(13) -0.0069(13)
N32 0.0312(19) 0.0206(17) 0.0184(16) -0.0044(13) -0.0031(14) -0.0078(14)
N51 0.0332(19) 0.0159(16) 0.0181(16) -0.0011(13) -0.0001(14) -0.0054(14)
N52 0.033(2) 0.0230(18) 0.0241(18) -0.0057(14) -0.0054(15) -0.0062(15)
C1 0.027(2) 0.0157(18) 0.025(2) -0.0025(15) -0.0023(17) -0.0065(16)
C2 0.029(2) 0.024(2) 0.0180(19) -0.0040(16) -0.0011(16) -0.0067(17)
C3 0.025(2) 0.0187(19) 0.0207(19) -0.0042(15) -0.0039(16) -0.0055(16)
C4 0.034(2) 0.0165(19) 0.026(2) -0.0043(16) -0.0049(18) -0.0059(17)
C5 0.027(2) 0.0208(19) 0.0179(19) -0.0017(15) -0.0034(16) -0.0022(16)
C6 0.035(2) 0.0181(19) 0.0187(19) -0.0052(15) -0.0021(17) -0.0042(17)
C12 0.033(2) 0.0179(19) 0.021(2) -0.0031(15) -0.0013(17) -0.0047(16)
C13 0.036(2) 0.020(2) 0.022(2) 0.0029(16) 0.0004(17) -0.0095(17)
C14 0.043(3) 0.028(2) 0.025(2) -0.0037(17) -0.0100(19) -0.0082(19)
C32 0.025(2) 0.024(2) 0.022(2) -0.0036(16) -0.0026(16) -0.0068(17)
C33 0.027(2) 0.033(2) 0.020(2) -0.0120(17) 0.0026(17) -0.0072(18)
C34 0.024(2) 0.031(2) 0.026(2) -0.0069(17) 0.0011(17) -0.0091(17)
C52 0.040(2) 0.018(2) 0.022(2) -0.0050(16) -0.0044(18) -0.0046(17)
C53 0.037(2) 0.026(2) 0.018(2) -0.0041(16) 0.0061(17) -0.0048(18)
C54 0.042(3) 0.021(2) 0.029(2) -0.0106(17) 0.0005(19) 0.0018(18)

_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 N12 1.969(3) 2_666 ?
Cu1 N12 1.969(3) . ?
Cu1 O11 1.979(3) . ?
Cu1 O11 1.979(3) 2_666 ?
Cu2 N52 2.003(3) 2_546 ?
Cu2 N52 2.003(3) 1_554 ?
Cu2 N32 2.015(3) 2_545 ?
Cu2 N32 2.015(3) . ?
S1 O14 1.463(3) . ?
S1 O12 1.466(3) . ?
S1 O13 1.468(3) . ?
S1 O11 1.507(3) . ?
N11 C12 1.347(5) . ?
N11 C14 1.386(5) . ?
N11 C1 1.426(5) . ?
N12 C12 1.309(5) . ?
N12 C13 1.374(5) . ?
N31 C32 1.354(5) . ?
N31 C34 1.382(5) . ?
N31 C3 1.425(5) . ?
N32 C32 1.308(5) . ?
N32 C33 1.369(5) . ?
N51 C52 1.351(5) . ?
N51 C54 1.381(5) . ?
N51 C5 1.420(5) . ?
N52 C52 1.309(5) . ?
N52 C53 1.379(5) . ?
N52 Cu2 2.003(3) 1_556 ?
C1 C6 1.378(5) . ?
C1 C2 1.382(5) . ?
C2 C3 1.383(5) . ?
C2 H1 0.9300 . ?
C3 C4 1.380(5) . ?
C4 C5 1.387(5) . ?
C4 H2 0.9300 . ?
C5 C6 1.384(5) . ?
C6 H3 0.9300 . ?
C12 H4 0.9300 . ?
C13 C14 1.348(6) . ?
C13 H5 0.9300 . ?
C14 H6 0.9300 . ?
C32 H7 0.9300 . ?
C33 C34 1.349(5) . ?
C33 H8 0.9300 . ?
C34 H9 0.9300 . ?
C52 H10 0.9300 . ?
C53 C54 1.343(6) . ?
C53 H11 0.9300 . ?
C54 H12 0.9300 . ?

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
N12 Cu1 N12 180.00(11) 2_666 . ?
N12 Cu1 O11 89.60(12) 2_666 . ?
N12 Cu1 O11 90.40(12) . . ?
N12 Cu1 O11 90.40(12) 2_666 2_666 ?
N12 Cu1 O11 89.60(12) . 2_666 ?
O11 Cu1 O11 180.000(1) . 2_666 ?
N52 Cu2 N52 180.0(2) 2_546 1_554 ?
N52 Cu2 N32 86.28(13) 2_546 2_545 ?
N52 Cu2 N32 93.72(13) 1_554 2_545 ?
N52 Cu2 N32 93.72(13) 2_546 . ?
N52 Cu2 N32 86.28(13) 1_554 . ?
N32 Cu2 N32 180.0 2_545 . ?
O14 S1 O12 111.50(17) . . ?
O14 S1 O13 110.59(17) . . ?
O12 S1 O13 110.36(18) . . ?
O14 S1 O11 109.05(17) . . ?
O12 S1 O11 107.04(17) . . ?
O13 S1 O11 108.16(17) . . ?
S1 O11 Cu1 113.69(16) . . ?
C12 N11 C14 107.2(3) . . ?
C12 N11 C1 124.6(3) . . ?
C14 N11 C1 127.6(3) . . ?
C12 N12 C13 106.0(3) . . ?
C12 N12 Cu1 124.6(3) . . ?
C13 N12 Cu1 126.6(3) . . ?
C32 N31 C34 107.0(3) . . ?
C32 N31 C3 124.8(3) . . ?
C34 N31 C3 127.7(3) . . ?
C32 N32 C33 106.6(3) . . ?
C32 N32 Cu2 127.7(3) . . ?
C33 N32 Cu2 123.6(2) . . ?
C52 N51 C54 106.5(3) . . ?
C52 N51 C5 124.8(3) . . ?
C54 N51 C5 128.6(3) . . ?
C52 N52 C53 106.5(3) . . ?
C52 N52 Cu2 124.0(3) . 1_556 ?
C53 N52 Cu2 128.0(3) . 1_556 ?
C6 C1 C2 122.0(3) . . ?
C6 C1 N11 118.0(3) . . ?
C2 C1 N11 119.9(3) . . ?
C1 C2 C3 118.3(3) . . ?
C1 C2 H1 120.9 . . ?
C3 C2 H1 120.9 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 N31 119.6(3) . . ?
C2 C3 N31 119.2(3) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H2 120.5 . . ?
C5 C4 H2 120.5 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 N51 119.1(3) . . ?
C4 C5 N51 119.9(3) . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 H3 120.8 . . ?
C5 C6 H3 120.8 . . ?
N12 C12 N11 111.2(3) . . ?
N12 C12 H4 124.4 . . ?
N11 C12 H4 124.4 . . ?
C14 C13 N12 110.1(4) . . ?
C14 C13 H5 124.9 . . ?
N12 C13 H5 124.9 . . ?
C13 C14 N11 105.5(4) . . ?
C13 C14 H6 127.2 . . ?
N11 C14 H6 127.2 . . ?
N32 C32 N31 110.7(3) . . ?
N32 C32 H7 124.7 . . ?
N31 C32 H7 124.7 . . ?
C34 C33 N32 109.8(3) . . ?
C34 C33 H8 125.1 . . ?
N32 C33 H8 125.1 . . ?
C33 C34 N31 105.9(3) . . ?
C33 C34 H9 127.1 . . ?
N31 C34 H9 127.1 . . ?
N52 C52 N51 111.0(3) . . ?
N52 C52 H10 124.5 . . ?
N51 C52 H10 124.5 . . ?
C54 C53 N52 109.0(3) . . ?
C54 C53 H11 125.5 . . ?
N52 C53 H11 125.5 . . ?
C53 C54 N51 106.9(3) . . ?
C53 C54 H12 126.6 . . ?
N51 C54 H12 126.6 . . ?

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
O14 S1 O11 Cu1 -113.75(17) . . . . ?
O12 S1 O11 Cu1 7.0(2) . . . . ?
O13 S1 O11 Cu1 125.92(18) . . . . ?
N12 Cu1 O11 S1 97.63(18) 2_666 . . . ?
N12 Cu1 O11 S1 -82.37(18) . . . . ?
O11 Cu1 O11 S1 -97(100) 2_666 . . . ?
N12 Cu1 N12 C12 -31(100) 2_666 . . . ?
O11 Cu1 N12 C12 -4.9(3) . . . . ?
O11 Cu1 N12 C12 175.1(3) 2_666 . . . ?
N12 Cu1 N12 C13 127(100) 2_666 . . . ?
O11 Cu1 N12 C13 153.5(3) . . . . ?
O11 Cu1 N12 C13 -26.5(3) 2_666 . . . ?
N52 Cu2 N32 C32 -75.6(3) 2_546 . . . ?
N52 Cu2 N32 C32 104.4(3) 1_554 . . . ?
N32 Cu2 N32 C32 -143(100) 2_545 . . . ?
N52 Cu2 N32 C33 123.3(3) 2_546 . . . ?
N52 Cu2 N32 C33 -56.7(3) 1_554 . . . ?
N32 Cu2 N32 C33 56(100) 2_545 . . . ?
C12 N11 C1 C6 33.4(6) . . . . ?
C14 N11 C1 C6 -136.8(4) . . . . ?
C12 N11 C1 C2 -148.6(4) . . . . ?
C14 N11 C1 C2 41.1(6) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
N11 C1 C2 C3 -177.7(4) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C1 C2 C3 N31 176.2(4) . . . . ?
C32 N31 C3 C4 34.0(6) . . . . ?
C34 N31 C3 C4 -154.6(4) . . . . ?
C32 N31 C3 C2 -143.5(4) . . . . ?
C34 N31 C3 C2 27.9(6) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
N31 C3 C4 C5 -176.1(4) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C3 C4 C5 N51 -178.5(4) . . . . ?
C52 N51 C5 C6 -154.7(4) . . . . ?
C54 N51 C5 C6 20.1(6) . . . . ?
C52 N51 C5 C4 23.4(6) . . . . ?
C54 N51 C5 C4 -161.8(4) . . . . ?
C2 C1 C6 C5 0.7(6) . . . . ?
N11 C1 C6 C5 178.6(4) . . . . ?
C4 C5 C6 C1 -0.6(6) . . . . ?
N51 C5 C6 C1 177.5(4) . . . . ?
C13 N12 C12 N11 0.3(5) . . . . ?
Cu1 N12 C12 N11 162.4(3) . . . . ?
C14 N11 C12 N12 0.3(5) . . . . ?
C1 N11 C12 N12 -171.6(3) . . . . ?
C12 N12 C13 C14 -0.8(5) . . . . ?
Cu1 N12 C13 C14 -162.4(3) . . . . ?
N12 C13 C14 N11 1.0(5) . . . . ?
C12 N11 C14 C13 -0.8(5) . . . . ?
C1 N11 C14 C13 170.8(4) . . . . ?
C33 N32 C32 N31 1.0(4) . . . . ?
Cu2 N32 C32 N31 -162.6(3) . . . . ?
C34 N31 C32 N32 -0.4(4) . . . . ?
C3 N31 C32 N32 172.5(3) . . . . ?
C32 N32 C33 C34 -1.3(5) . . . . ?
Cu2 N32 C33 C34 163.2(3) . . . . ?
N32 C33 C34 N31 1.0(5) . . . . ?
C32 N31 C34 C33 -0.4(4) . . . . ?
C3 N31 C34 C33 -173.0(4) . . . . ?
C53 N52 C52 N51 -0.3(5) . . . . ?
Cu2 N52 C52 N51 -167.6(3) 1_556 . . . ?
C54 N51 C52 N52 0.4(5) . . . . ?
C5 N51 C52 N52 176.1(3) . . . . ?
C52 N52 C53 C54 0.1(5) . . . . ?
Cu2 N52 C53 C54 166.7(3) 1_556 . . . ?
N52 C53 C54 N51 0.1(5) . . . . ?
C52 N51 C54 C53 -0.3(5) . . . . ?
C5 N51 C54 C53 -175.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.101

#====END

data_5
_database_code_depnum_ccdc_archive 'CCDC 259748'

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

# CHEMICAL DATA

_chemical_formula_sum            'C16 H18 Cu N6 O6 S '
_chemical_formula_moiety         'C16 H18 Cu N6 O6 S '
_chemical_formula_weight         485.96
_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_as_xyz
x,y,z
-x,-y,-z

#------------------------------------------------------------------------------

_cell_length_a                   9.383(4)
_cell_length_b                   10.110(5)
_cell_length_c                   10.510(6)
_cell_angle_alpha                84.32(2)
_cell_angle_beta                 80.42(2)
_cell_angle_gamma                70.61(2)
_cell_volume                     926.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2642
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    173.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             498.00
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.948

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

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            14658
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.9546
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.9546
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

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

# REFINEMENT DATA

_refine_special_details          
;
Refinement using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^.
R-factor (gt) are based on F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total             4062
_reflns_number_gt                3380
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1900
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         4061
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0052Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         1.71
_refine_diff_density_min         -1.58
_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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
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
Cu(1) Cu 0.83704(6) 0.05201(5) -0.39898(4) 0.0156(2) Uani 1.00 1 d . . .
S(1) S 0.83108(13) -0.15091(12) -0.58852(12) 0.0249(3) Uani 1.00 1 d . . .
O(1) O 0.5126(5) 0.0638(5) 0.2426(5) 0.055(1) Uani 1.00 1 d . . .
O(2) O 0.1512(11) 0.4675(7) 0.4031(6) 0.129(3) Uani 1.00 1 d . . .
O(11) O 0.9307(3) -0.0789(3) -0.5456(3) 0.0181(7) Uani 1.00 1 d . . .
O(12) O 0.6871(4) -0.1101(5) -0.5026(4) 0.0434(12) Uani 1.00 1 d . . .
O(13) O 0.9095(6) -0.3003(4) -0.5805(7) 0.083(2) Uani 1.00 1 d . . .
O(14) O 0.8141(5) -0.1099(6) -0.7228(4) 0.0516(13) Uani 1.00 1 d . . .
N(11) N 0.7084(4) 0.3277(4) -0.0998(3) 0.0189(9) Uani 1.00 1 d . . .
N(12) N 0.7381(4) 0.1774(4) -0.2485(3) 0.0184(9) Uani 1.00 1 d . . .
N(31) N 0.8617(4) 0.7443(4) -0.1081(3) 0.0185(9) Uani 1.00 1 d . . .
N(32) N 0.8982(4) 0.8978(4) -0.2642(3) 0.0178(9) Uani 1.00 1 d . . .
N(51) N 0.6787(4) 0.4112(4) 0.3769(3) 0.0193(9) Uani 1.00 1 d . . .
N(52) N 0.7372(4) 0.2072(4) 0.4836(3) 0.0176(9) Uani 1.00 1 d . . .
C(1) C 0.7317(5) 0.4350(4) -0.0344(4) 0.0174(10) Uani 1.00 1 d . . .
C(2) C 0.7833(5) 0.5375(4) -0.1051(4) 0.0188(10) Uani 1.00 1 d . . .
C(3) C 0.8088(5) 0.6379(4) -0.0386(4) 0.0157(9) Uani 1.00 1 d . . .
C(4) C 0.7800(5) 0.6381(5) 0.0951(4) 0.0194(10) Uani 1.00 1 d . . .
C(5) C 0.7278(5) 0.5342(4) 0.1645(4) 0.0182(10) Uani 1.00 1 d . . .
C(6) C 0.7038(5) 0.4320(4) 0.1001(4) 0.0186(10) Uani 1.00 1 d . . .
C(12) C 0.7831(5) 0.2802(4) -0.2181(4) 0.0200(10) Uani 1.00 1 d . . .
C(13) C 0.6337(5) 0.1561(5) -0.1448(4) 0.0225(11) Uani 1.00 1 d . . .
C(14) C 0.6140(5) 0.2490(5) -0.0537(4) 0.0250(11) Uani 1.00 1 d . . .
C(32) C 0.8329(5) 0.7984(4) -0.2283(4) 0.0172(10) Uani 1.00 1 d . . .
C(33) C 0.9724(5) 0.9061(5) -0.1637(4) 0.0221(11) Uani 1.00 1 d . . .
C(34) C 0.9492(5) 0.8141(5) -0.0668(4) 0.0222(11) Uani 1.00 1 d . . .
C(51) C 0.6937(6) 0.5405(5) 0.3111(4) 0.0233(11) Uani 1.00 1 d . . .
C(52) C 0.7877(5) 0.3112(5) 0.4305(4) 0.0179(10) Uani 1.00 1 d . . .
C(53) C 0.5867(5) 0.2442(5) 0.4611(4) 0.0206(10) Uani 1.00 1 d . . .
C(54) C 0.5497(5) 0.3714(5) 0.3950(4) 0.0215(11) Uani 1.00 1 d . . .
H(1) H 0.8013 0.5394 -0.1988 0.022 Uiso 1 1 c . . .
H(2) H 0.7965 0.7100 0.1399 0.024 Uiso 1 1 c . . .
H(3) H 0.6672 0.3596 0.1478 0.021 Uiso 1 1 c . . .
H(4) H 0.8578 0.3163 -0.2717 0.024 Uiso 1 1 c . . .
H(5) H 0.5816 0.0870 -0.1400 0.028 Uiso 1 1 c . . .
H(6) H 0.5475 0.2575 0.0283 0.030 Uiso 1 1 c . . .
H(7) H 0.7738 0.7687 -0.2803 0.021 Uiso 1 1 c . . .
H(8) H 1.0309 0.9689 -0.1628 0.027 Uiso 1 1 c . . .
H(9) H 0.9868 0.7988 0.0158 0.028 Uiso 1 1 c . . .
H(10) H 0.5983 0.6156 0.3323 0.028 Uiso 1 1 c . . .
H(11) H 0.7753 0.5614 0.3420 0.028 Uiso 1 1 c . . .
H(12) H 0.8901 0.3134 0.4310 0.022 Uiso 1 1 c . . .
H(13) H 0.5195 0.1883 0.4883 0.025 Uiso 1 1 c . . .
H(14) H 0.4522 0.4229 0.3664 0.025 Uiso 1 1 c . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu(1) 0.0234(3) 0.0127(3) 0.0112(3) -0.0075(2) 0.0006(2) -0.0016(2)
S(1) 0.0214(6) 0.0170(5) 0.0403(7) -0.0080(4) -0.0078(5) -0.0078(5)
O(1) 0.051(3) 0.056(3) 0.062(3) -0.009(2) -0.025(2) -0.022(2)
O(2) 0.255(11) 0.077(5) 0.048(4) -0.066(6) 0.019(5) -0.001(3)
O(11) 0.020(2) 0.020(2) 0.017(1) -0.0110(12) 0.0009(11) -0.0094(12)
O(12) 0.029(2) 0.060(3) 0.045(2) -0.026(2) -0.000(2) 0.013(2)
O(13) 0.061(3) 0.015(2) 0.189(7) -0.008(2) -0.068(4) -0.010(3)
O(14) 0.041(2) 0.085(4) 0.036(2) -0.020(2) -0.010(2) -0.027(2)
N(11) 0.025(2) 0.019(2) 0.013(2) -0.008(2) -0.002(1) -0.004(1)
N(12) 0.022(2) 0.016(2) 0.017(2) -0.006(1) -0.002(1) -0.0008(13)
N(31) 0.023(2) 0.015(2) 0.017(2) -0.007(2) -0.003(1) -0.0018(13)
N(32) 0.024(2) 0.017(2) 0.013(2) -0.007(2) -0.0003(13) -0.0024(13)
N(51) 0.029(2) 0.017(2) 0.014(2) -0.009(2) -0.004(1) -0.0001(13)
N(52) 0.018(2) 0.021(2) 0.016(2) -0.008(1) -0.0030(13) -0.001(1)
C(1) 0.018(2) 0.016(2) 0.016(2) -0.002(2) -0.002(2) -0.006(2)
C(2) 0.025(2) 0.017(2) 0.012(2) -0.004(2) 0.000(2) -0.004(2)
C(3) 0.019(2) 0.013(2) 0.015(2) -0.005(2) -0.003(2) 0.001(1)
C(4) 0.025(2) 0.019(2) 0.015(2) -0.009(2) -0.003(2) -0.000(2)
C(5) 0.023(2) 0.014(2) 0.016(2) -0.003(2) -0.003(2) -0.001(2)
C(6) 0.027(2) 0.016(2) 0.010(2) -0.006(2) 0.000(2) 0.000(2)
C(12) 0.033(2) 0.017(2) 0.010(2) -0.010(2) 0.003(2) -0.004(2)
C(13) 0.024(2) 0.024(2) 0.020(2) -0.010(2) 0.003(2) -0.007(2)
C(14) 0.028(2) 0.025(2) 0.020(2) -0.011(2) 0.010(2) -0.008(2)
C(32) 0.027(2) 0.015(2) 0.010(2) -0.008(2) -0.003(2) -0.002(1)
C(33) 0.022(2) 0.024(2) 0.021(2) -0.009(2) -0.002(2) 0.000(2)
C(34) 0.024(2) 0.023(2) 0.022(2) -0.008(2) -0.011(2) 0.004(2)
C(51) 0.040(3) 0.017(2) 0.014(2) -0.011(2) -0.002(2) -0.000(2)
C(52) 0.022(2) 0.022(2) 0.011(2) -0.008(2) -0.004(2) -0.000(2)
C(53) 0.022(2) 0.023(2) 0.018(2) -0.010(2) 0.002(2) -0.005(2)
C(54) 0.021(2) 0.024(2) 0.018(2) -0.007(2) 0.003(2) -0.005(2)

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

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR97
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_molecular_graphics    ?

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

# 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
Cu(1) O(11) 2.020(3) yes . .
Cu(1) N(12) 2.024(3) yes . .
S(1) O(11) 1.504(4) yes . .
S(1) O(12) 1.452(4) yes . .
S(1) O(13) 1.445(4) yes . .
S(1) O(14) 1.450(4) yes . .
N(11) C(1) 1.432(7) yes . .
N(11) C(12) 1.369(5) yes . .
N(11) C(14) 1.379(7) yes . .
N(12) C(12) 1.328(7) yes . .
N(12) C(13) 1.390(6) yes . .
N(31) C(3) 1.419(6) yes . .
N(31) C(32) 1.360(5) yes . .
N(31) C(34) 1.388(7) yes . .
N(32) C(32) 1.336(6) yes . .
N(32) C(33) 1.381(7) yes . .
N(51) C(51) 1.455(6) yes . .
N(51) C(52) 1.333(5) yes . .
N(51) C(54) 1.377(7) yes . .
N(52) C(52) 1.330(6) yes . .
N(52) C(53) 1.391(6) yes . .
C(1) C(2) 1.387(6) yes . .
C(1) C(6) 1.393(6) yes . .
C(2) C(3) 1.390(7) yes . .
C(2) H(1) 0.970 no . .
C(3) C(4) 1.386(6) yes . .
C(4) C(5) 1.396(7) yes . .
C(4) H(2) 0.970 no . .
C(5) C(6) 1.385(7) yes . .
C(5) C(51) 1.524(6) yes . .
C(6) H(3) 0.971 no . .
C(12) H(4) 0.970 no . .
C(13) C(14) 1.356(7) yes . .
C(13) H(5) 0.970 no . .
C(14) H(6) 0.969 no . .
C(32) H(7) 0.969 no . .
C(33) C(34) 1.350(6) yes . .
C(33) H(8) 0.969 no . .
C(34) H(9) 0.970 no . .
C(51) H(10) 0.971 no . .
C(51) H(11) 0.970 no . .
C(52) H(12) 0.970 no . .
C(53) C(54) 1.366(6) yes . .
C(53) H(13) 0.970 no . .
C(54) H(14) 0.970 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
O(11) Cu(1) N(12) 177.5(2) yes . . .
O(11) S(1) O(12) 106.8(2) yes . . .
O(11) S(1) O(13) 107.6(3) yes . . .
O(11) S(1) O(14) 108.9(3) yes . . .
O(12) S(1) O(13) 112.5(3) yes . . .
O(12) S(1) O(14) 113.0(2) yes . . .
O(13) S(1) O(14) 107.9(4) yes . . .
Cu(1) O(11) S(1) 117.0(2) yes . . .
C(1) N(11) C(12) 125.4(4) yes . . .
C(1) N(11) C(14) 126.9(3) yes . . .
C(12) N(11) C(14) 107.6(4) yes . . .
C(12) N(12) C(13) 106.6(4) yes . . .
C(12) N(12) Cu(1) 125.3(3) yes . . .
C(13) N(12) Cu(1) 127.0(3) yes . . .
C(3) N(31) C(32) 125.7(4) yes . . .
C(3) N(31) C(34) 127.2(4) yes . . .
C(32) N(31) C(34) 107.1(4) yes . . .
C(32) N(32) C(33) 106.6(4) yes . . .
C(51) N(51) C(52) 125.7(4) yes . . .
C(51) N(51) C(54) 125.9(4) yes . . .
C(52) N(51) C(54) 108.3(4) yes . . .
C(52) N(52) C(53) 106.0(3) yes . . .
C(2) C(1) C(6) 121.5(5) yes . . .
C(2) C(1) N(11) 119.8(4) yes . . .
C(6) C(1) N(11) 118.7(4) yes . . .
C(3) C(2) H(1) 120.6 no . . .
C(3) C(2) C(1) 118.4(4) yes . . .
H(1) C(2) C(1) 121.0 no . . .
C(4) C(3) N(31) 119.0(4) yes . . .
C(4) C(3) C(2) 121.1(4) yes . . .
N(31) C(3) C(2) 119.9(4) yes . . .
C(5) C(4) H(2) 120.3 no . . .
C(5) C(4) C(3) 119.6(5) yes . . .
H(2) C(4) C(3) 120.1 no . . .
C(6) C(5) C(51) 121.9(4) yes . . .
C(6) C(5) C(4) 120.2(4) yes . . .
C(51) C(5) C(4) 117.9(4) yes . . .
H(3) C(6) C(1) 120.2 no . . .
H(3) C(6) C(5) 120.6 no . . .
C(1) C(6) C(5) 119.2(4) yes . . .
H(4) C(12) N(11) 125.0 no . . .
H(4) C(12) N(12) 125.1 no . . .
N(11) C(12) N(12) 109.9(4) yes . . .
C(14) C(13) H(5) 125.7 no . . .
C(14) C(13) N(12) 109.3(5) yes . . .
H(5) C(13) N(12) 125.0 no . . .
H(6) C(14) N(11) 126.8 no . . .
H(6) C(14) C(13) 126.6 no . . .
N(11) C(14) C(13) 106.6(4) yes . . .
H(7) C(32) N(31) 124.8 no . . .
H(7) C(32) N(32) 125.2 no . . .
N(31) C(32) N(32) 110.1(4) yes . . .
C(34) C(33) H(8) 125.5 no . . .
C(34) C(33) N(32) 109.3(5) yes . . .
H(8) C(33) N(32) 125.2 no . . .
H(9) C(34) N(31) 126.2 no . . .
H(9) C(34) C(33) 126.9 no . . .
N(31) C(34) C(33) 106.8(4) yes . . .
H(10) C(51) H(11) 109.4 no . . .
H(10) C(51) N(51) 108.3 no . . .
H(10) C(51) C(5) 107.9 no . . .
H(11) C(51) N(51) 108.5 no . . .
H(11) C(51) C(5) 108.8 no . . .
N(51) C(51) C(5) 113.8(4) yes . . .
H(12) C(52) N(51) 124.9 no . . .
H(12) C(52) N(52) 124.2 no . . .
N(51) C(52) N(52) 110.9(4) yes . . .
C(54) C(53) H(13) 126.0 no . . .
C(54) C(53) N(52) 108.8(4) yes . . .
H(13) C(53) N(52) 125.3 no . . .
H(14) C(54) N(51) 127.1 no . . .
H(14) C(54) C(53) 126.8 no . . .
N(51) C(54) C(53) 106.0(4) yes . . .

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
O(12) S(1) O(11) Cu(1) -3.2(2) yes . . . .
O(13) S(1) O(11) Cu(1) -124.2(1) yes . . . .
O(14) S(1) O(11) Cu(1) 119.1(1) yes . . . .
C(12) N(11) C(1) C(2) 26.7(6) yes . . . .
C(12) N(11) C(1) C(6) -152.3(4) yes . . . .
C(14) N(11) C(1) C(2) -156.8(4) yes . . . .
C(14) N(11) C(1) C(6) 24.2(6) yes . . . .
C(1) N(11) C(12) N(12) 177.9(3) yes . . . .
C(1) N(11) C(12) H(4) -2.0 no . . . .
C(14) N(11) C(12) N(12) 0.9(4) yes . . . .
C(14) N(11) C(12) H(4) -179.0 no . . . .
C(1) N(11) C(14) C(13) -177.0(4) yes . . . .
C(1) N(11) C(14) H(6) 2.3 no . . . .
C(12) N(11) C(14) C(13) -0.0(5) yes . . . .
C(12) N(11) C(14) H(6) 179.3 no . . . .
Cu(1) N(12) C(12) N(11) -169.9(3) yes . . . .
Cu(1) N(12) C(12) H(4) 10.0 no . . . .
C(13) N(12) C(12) N(11) -1.4(4) yes . . . .
C(13) N(12) C(12) H(4) 178.6 no . . . .
Cu(1) N(12) C(13) C(14) 169.6(3) yes . . . .
Cu(1) N(12) C(13) H(5) -11.7 no . . . .
C(12) N(12) C(13) C(14) 1.4(5) yes . . . .
C(12) N(12) C(13) H(5) 180.0 no . . . .
C(32) N(31) C(3) C(2) 29.4(5) yes . . . .
C(32) N(31) C(3) C(4) -149.1(4) yes . . . .
C(34) N(31) C(3) C(2) -151.7(4) yes . . . .
C(34) N(31) C(3) C(4) 29.8(5) yes . . . .
C(3) N(31) C(32) N(32) 179.3(3) yes . . . .
C(3) N(31) C(32) H(7) -0.9 no . . . .
C(34) N(31) C(32) N(32) 0.2(4) yes . . . .
C(34) N(31) C(32) H(7) -180.0 no . . . .
C(3) N(31) C(34) C(33) -180.0(4) yes . . . .
C(3) N(31) C(34) H(9) 0.4 no . . . .
C(32) N(31) C(34) C(33) -0.9(4) yes . . . .
C(32) N(31) C(34) H(9) 179.5 no . . . .
C(33) N(32) C(32) N(31) 0.6(4) yes . . . .
C(33) N(32) C(32) H(7) -179.2 no . . . .
C(32) N(32) C(33) C(34) -1.2(4) yes . . . .
C(32) N(32) C(33) H(8) 179.4 no . . . .
C(52) N(51) C(51) C(5) 97.9(5) yes . . . .
C(52) N(51) C(51) H(10) -142.1 no . . . .
C(52) N(51) C(51) H(11) -23.5 no . . . .
C(54) N(51) C(51) C(5) -82.3(5) yes . . . .
C(54) N(51) C(51) H(10) 37.7 no . . . .
C(54) N(51) C(51) H(11) 156.3 no . . . .
C(51) N(51) C(52) N(52) 179.6(4) yes . . . .
C(51) N(51) C(52) H(12) -0.3 no . . . .
C(54) N(51) C(52) N(52) -0.2(5) yes . . . .
C(54) N(51) C(52) H(12) 179.8 no . . . .
C(51) N(51) C(54) C(53) -179.8(4) yes . . . .
C(51) N(51) C(54) H(14) 0.4 no . . . .
C(52) N(51) C(54) C(53) -0.0(5) yes . . . .
C(52) N(51) C(54) H(14) -179.8 no . . . .
C(53) N(52) C(52) N(51) 0.4(5) yes . . . .
C(53) N(52) C(52) H(12) -179.7 no . . . .
C(52) N(52) C(53) C(54) -0.4(5) yes . . . .
C(52) N(52) C(53) H(13) 179.7 no . . . .
N(11) C(1) C(2) C(3) -178.2(4) yes . . . .
N(11) C(1) C(2) H(1) 1.8 no . . . .
C(6) C(1) C(2) C(3) 0.7(6) yes . . . .
C(6) C(1) C(2) H(1) -179.3 no . . . .
N(11) C(1) C(6) C(5) 179.2(4) yes . . . .
N(11) C(1) C(6) H(3) -1.3 no . . . .
C(2) C(1) C(6) C(5) 0.2(6) yes . . . .
C(2) C(1) C(6) H(3) 179.8 no . . . .
C(1) C(2) C(3) N(31) 180.0(4) yes . . . .
C(1) C(2) C(3) C(4) -1.5(6) yes . . . .
H(1) C(2) C(3) N(31) 0.0 no . . . .
H(1) C(2) C(3) C(4) 178.4 no . . . .
N(31) C(3) C(4) C(5) 179.9(4) yes . . . .
N(31) C(3) C(4) H(2) -0.3 no . . . .
C(2) C(3) C(4) C(5) 1.4(6) yes . . . .
C(2) C(3) C(4) H(2) -178.8 no . . . .
C(3) C(4) C(5) C(6) -0.5(6) yes . . . .
C(3) C(4) C(5) C(51) -178.5(4) yes . . . .
H(2) C(4) C(5) C(6) 179.7 no . . . .
H(2) C(4) C(5) C(51) 1.7 no . . . .
C(4) C(5) C(6) C(1) -0.3(6) yes . . . .
C(4) C(5) C(6) H(3) -179.8 no . . . .
C(51) C(5) C(6) C(1) 177.6(4) yes . . . .
C(51) C(5) C(6) H(3) -2.0 no . . . .
C(4) C(5) C(51) N(51) -164.9(4) yes . . . .
C(4) C(5) C(51) H(10) 74.9 no . . . .
C(4) C(5) C(51) H(11) -43.7 no . . . .
C(6) C(5) C(51) N(51) 17.1(6) yes . . . .
C(6) C(5) C(51) H(10) -103.1 no . . . .
C(6) C(5) C(51) H(11) 138.3 no . . . .
N(12) C(13) C(14) N(11) -0.8(5) yes . . . .
N(12) C(13) C(14) H(6) 179.9 no . . . .
H(5) C(13) C(14) N(11) -179.5 no . . . .
H(5) C(13) C(14) H(6) 1.3 no . . . .
N(32) C(33) C(34) N(31) 1.3(4) yes . . . .
N(32) C(33) C(34) H(9) -179.1 no . . . .
H(8) C(33) C(34) N(31) -179.2 no . . . .
H(8) C(33) C(34) H(9) 0.3 no . . . .
N(52) C(53) C(54) N(51) 0.3(5) yes . . . .
N(52) C(53) C(54) H(14) -179.9 no . . . .
H(13) C(53) C(54) N(51) -179.8 no . . . .
H(13) C(53) C(54) H(14) -0.1 no . . . .

#====END

data_6
_database_code_depnum_ccdc_archive 'CCDC 259749'
_audit_creation_date             'Thu Feb 3 21:43:02 2005'
_audit_creation_method           SHELXL-97
_publ_section_references         
;
ENTER OTHER REFERENCES
Molecular Structure Corporation, Rigaku Corporation. (2004). teXsan.
Single Crystal Structure Analysis Software. Version 2.0.
MSC, 9009 New Trails Drive, The Woodlands, TX 77381-5209, USA.
Rigaku, 3-9-12 Akishima, Tokyo, Japan.
;
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Cu(3)(H2O))SO4-5.5(H2O)
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H29 Cu N6 O10.50 S '
_chemical_formula_sum            'C17 H29 Cu N6 O10.50 S'
_chemical_formula_weight         581.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 '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'
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'

_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_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.010(5)
_cell_length_b                   11.542(4)
_cell_length_c                   13.090(5)
_cell_angle_alpha                83.533(17)
_cell_angle_beta                 86.67(3)
_cell_angle_gamma                83.22(3)
_cell_volume                     1192.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200
_cell_measurement_reflns_used    3207
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.6

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_type   none

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200
_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 RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11788
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_sigmaI/netI    0.1781
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5395
_reflns_number_gt                3135
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0000P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5395
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_restrained_S_all      0.830
_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 0.0000 1.0000 0.0000 0.02370(19) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.5000 0.5000 0.02416(19) Uani 1 2 d S . .
S1 S 0.20509(13) 0.86308(8) 0.23095(7) 0.0244(2) Uani 1 1 d . . .
O1 O 0.2466(3) 1.0165(2) -0.01027(18) 0.0258(6) Uani 1 1 d . . .
H1 H 0.2994 0.9871 0.0498 0.031 Uiso 1 1 d . . .
H2 H 0.3087 0.9639 -0.0602 0.026 Uiso 1 1 d . . .
O2 O 0.1962(4) 0.6517(2) 0.46225(19) 0.0376(7) Uani 1 1 d . . .
O3 O 0.4257(4) 0.9285(2) 0.82720(19) 0.0351(7) Uani 1 1 d . . .
O4 O 0.4991(5) 0.9060(3) 0.4410(2) 0.0584(10) Uani 1 1 d . . .
O5 O 0.2104(5) 0.0231(3) 0.6700(2) 0.0606(10) Uani 1 1 d . . .
O6 O 0.6678(5) 0.2325(3) 0.3920(3) 0.0660(11) Uani 1 1 d . . .
O7 O 0.0437(14) 0.9764(12) 0.5109(12) 0.093(4) Uani 0.50 1 d P . .
O11 O 0.3440(4) 0.9166(2) 0.1711(2) 0.0381(7) Uani 1 1 d . . .
O12 O 0.0436(3) 0.9077(2) 0.18211(19) 0.0272(6) Uani 1 1 d . . .
O13 O 0.2000(5) 0.8915(3) 0.3371(2) 0.0589(10) Uani 1 1 d . . .
O14 O 0.2340(4) 0.7352(2) 0.2292(2) 0.0424(8) Uani 1 1 d . . .
N11 N 0.1357(4) 0.6592(2) -0.0640(2) 0.0233(7) Uani 1 1 d . . .
N12 N 0.0448(4) 0.8452(2) -0.0541(2) 0.0240(7) Uani 1 1 d . . .
N31 N 0.3172(4) 0.3546(2) 0.2725(2) 0.0229(7) Uani 1 1 d . . .
N32 N 0.1289(4) 0.4062(3) 0.3941(2) 0.0258(7) Uani 1 1 d . . .
N51 N 0.2718(4) 0.3112(2) -0.2611(2) 0.0220(7) Uani 1 1 d . . .
N52 N 0.1586(4) 0.4150(3) -0.3969(2) 0.0242(7) Uani 1 1 d . . .
C1 C 0.2084(5) 0.5423(3) -0.0353(3) 0.0210(8) Uani 1 1 d . . .
C2 C 0.2837(5) 0.5125(3) 0.0586(3) 0.0224(8) Uani 1 1 d . . .
H3 H 0.2848 0.5697 0.1052 0.027 Uiso 1 1 calc R . .
C3 C 0.3581(5) 0.3975(3) 0.0839(3) 0.0211(8) Uani 1 1 d . . .
C4 C 0.3570(5) 0.3146(3) 0.0149(3) 0.0235(8) Uani 1 1 d . . .
H4 H 0.4077 0.2367 0.0321 0.028 Uiso 1 1 calc R . .
C5 C 0.2823(5) 0.3449(3) -0.0794(2) 0.0230(9) Uani 1 1 d . . .
C6 C 0.2069(5) 0.4578(3) -0.1039(3) 0.0238(9) Uani 1 1 d . . .
H5 H 0.1539 0.4782 -0.1675 0.029 Uiso 1 1 calc R . .
C12 C 0.1189(5) 0.7497(3) -0.0051(3) 0.0284(10) Uani 1 1 d . . .
H6 H 0.1562 0.7444 0.0630 0.034 Uiso 1 1 calc R . .
C13 C 0.0103(6) 0.8174(3) -0.1488(3) 0.0323(10) Uani 1 1 d . . .
H7 H -0.0432 0.8699 -0.2013 0.039 Uiso 1 1 calc R . .
C14 C 0.0646(6) 0.7033(3) -0.1558(3) 0.0378(12) Uani 1 1 d . . .
H8 H 0.0556 0.6612 -0.2132 0.045 Uiso 1 1 calc R . .
C31 C 0.4409(5) 0.3659(3) 0.1857(2) 0.0231(8) Uani 1 1 d . . .
H9 H 0.5141 0.2908 0.1836 0.028 Uiso 1 1 calc R . .
H10 H 0.5128 0.4272 0.1964 0.028 Uiso 1 1 calc R . .
C32 C 0.2330(5) 0.4446(3) 0.3198(3) 0.0291(9) Uani 1 1 d . . .
H11 H 0.2474 0.5250 0.3016 0.035 Uiso 1 1 calc R . .
C33 C 0.1486(6) 0.2843(3) 0.3963(3) 0.0310(10) Uani 1 1 d . . .
H12 H 0.0901 0.2316 0.4422 0.037 Uiso 1 1 calc R . .
C34 C 0.2652(6) 0.2535(3) 0.3219(3) 0.0313(10) Uani 1 1 d . . .
H13 H 0.3037 0.1759 0.3069 0.038 Uiso 1 1 calc R . .
C51 C 0.2826(5) 0.2541(3) -0.1568(2) 0.0223(8) Uani 1 1 d . . .
H14 H 0.3871 0.1992 -0.1514 0.027 Uiso 1 1 calc R . .
H15 H 0.1859 0.2082 -0.1400 0.027 Uiso 1 1 calc R . .
C52 C 0.1279(5) 0.3500(3) -0.3097(3) 0.0209(8) Uani 1 1 d . . .
H16 H 0.0190 0.3328 -0.2844 0.025 Uiso 1 1 calc R . .
C53 C 0.3299(6) 0.4164(4) -0.4056(3) 0.0343(10) Uani 1 1 d . . .
H17 H 0.3899 0.4552 -0.4614 0.041 Uiso 1 1 calc R . .
C54 C 0.4007(5) 0.3528(3) -0.3210(3) 0.0301(9) Uani 1 1 d . . .
H18 H 0.5169 0.3403 -0.3069 0.036 Uiso 1 1 calc R . .

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 0.0250(4) 0.0159(3) 0.0293(4) -0.0022(3) 0.0010(3) 0.0004(3)
Cu2 0.0236(4) 0.0319(4) 0.0143(3) 0.0013(3) 0.0002(3) 0.0033(3)
S1 0.0236(6) 0.0267(5) 0.0221(5) 0.0017(4) -0.0023(4) -0.0028(4)
O1 0.0272(18) 0.0244(13) 0.0253(13) -0.0019(11) -0.0010(12) -0.0009(12)
O2 0.040(2) 0.0382(16) 0.0341(15) 0.0055(13) 0.0018(14) -0.0117(14)
O3 0.035(2) 0.0330(15) 0.0375(15) -0.0088(13) 0.0012(14) -0.0015(13)
O4 0.063(3) 0.066(2) 0.051(2) -0.0146(18) -0.0009(19) -0.019(2)
O5 0.040(2) 0.089(3) 0.0504(19) -0.0101(18) 0.0009(18) 0.0036(19)
O6 0.068(3) 0.072(2) 0.063(2) -0.0052(19) -0.020(2) -0.017(2)
O7 0.060(10) 0.115(11) 0.107(7) -0.059(8) -0.005(8) 0.021(6)
O11 0.028(2) 0.0476(17) 0.0379(16) 0.0126(14) -0.0077(14) -0.0124(15)
O12 0.0205(17) 0.0243(13) 0.0339(14) 0.0037(11) -0.0022(12) 0.0033(11)
O13 0.053(3) 0.097(3) 0.0268(16) -0.0179(17) -0.0035(16) 0.005(2)
O14 0.036(2) 0.0209(14) 0.067(2) 0.0090(14) -0.0137(17) 0.0000(13)
N11 0.033(2) 0.0150(14) 0.0210(15) -0.0013(12) -0.0020(14) 0.0008(13)
N12 0.030(2) 0.0170(15) 0.0251(16) 0.0003(13) -0.0031(15) -0.0022(14)
N31 0.026(2) 0.0249(16) 0.0175(14) -0.0036(13) -0.0017(13) 0.0016(14)
N32 0.024(2) 0.0311(17) 0.0192(15) 0.0043(13) 0.0029(14) 0.0022(14)
N51 0.028(2) 0.0191(15) 0.0188(15) -0.0021(13) -0.0023(14) -0.0010(14)
N52 0.023(2) 0.0297(17) 0.0197(15) -0.0007(14) -0.0029(14) -0.0017(14)
C1 0.024(2) 0.0159(17) 0.0217(18) -0.0006(15) -0.0006(16) 0.0032(15)
C2 0.028(2) 0.0202(18) 0.0183(17) -0.0022(15) 0.0026(16) 0.0000(16)
C3 0.021(2) 0.0250(18) 0.0172(17) -0.0004(15) 0.0029(15) -0.0039(16)
C4 0.024(2) 0.0190(18) 0.0244(18) 0.0003(15) 0.0030(16) 0.0039(16)
C5 0.030(3) 0.0208(18) 0.0174(17) -0.0026(15) 0.0032(16) -0.0019(16)
C6 0.030(3) 0.0204(18) 0.0195(17) -0.0009(15) -0.0012(16) 0.0027(16)
C12 0.040(3) 0.0216(19) 0.0243(19) -0.0091(16) -0.0030(18) 0.0030(18)
C13 0.047(3) 0.0213(19) 0.027(2) 0.0011(17) -0.016(2) 0.0040(18)
C14 0.061(4) 0.023(2) 0.026(2) 0.0008(17) -0.008(2) 0.006(2)
C31 0.026(2) 0.0260(19) 0.0171(17) -0.0050(15) -0.0009(16) -0.0012(17)
C32 0.031(3) 0.029(2) 0.0242(19) 0.0020(16) 0.0033(18) 0.0024(18)
C33 0.033(3) 0.030(2) 0.030(2) 0.0029(17) 0.0012(19) -0.0082(18)
C34 0.040(3) 0.027(2) 0.028(2) -0.0057(17) -0.0039(19) -0.0033(19)
C51 0.030(3) 0.0178(17) 0.0182(17) -0.0007(15) -0.0047(16) 0.0016(16)
C52 0.021(2) 0.0208(18) 0.0212(18) -0.0037(15) -0.0011(16) -0.0020(16)
C53 0.026(3) 0.045(2) 0.027(2) 0.0070(18) 0.0057(18) 0.003(2)
C54 0.019(2) 0.037(2) 0.032(2) -0.0007(18) 0.0014(18) 0.0009(18)

_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 N12 1.981(3) . ?
Cu1 N12 1.981(3) 2_575 ?
Cu1 O1 2.002(3) . ?
Cu1 O1 2.002(3) 2_575 ?
Cu2 N52 2.001(3) 2_565 ?
Cu2 N52 2.001(3) 1_556 ?
Cu2 N32 2.017(3) . ?
Cu2 N32 2.017(3) 2_566 ?
S1 O13 1.461(3) . ?
S1 O14 1.469(3) . ?
S1 O11 1.478(3) . ?
S1 O12 1.487(3) . ?
O1 H1 0.9300 . ?
O1 H2 1.0100 . ?
O7 O7 0.876(17) 2_576 ?
N11 C12 1.356(4) . ?
N11 C14 1.378(5) . ?
N11 C1 1.424(4) . ?
N12 C12 1.307(5) . ?
N12 C13 1.366(4) . ?
N31 C32 1.360(4) . ?
N31 C34 1.367(5) . ?
N31 C31 1.468(4) . ?
N32 C32 1.316(5) . ?
N32 C33 1.395(4) . ?
N51 C52 1.354(5) . ?
N51 C54 1.360(5) . ?
N51 C51 1.451(4) . ?
N52 C52 1.320(4) . ?
N52 C53 1.372(5) . ?
N52 Cu2 2.001(3) 1_554 ?
C1 C2 1.390(5) . ?
C1 C6 1.400(4) . ?
C2 C3 1.401(5) . ?
C2 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C3 C31 1.511(5) . ?
C4 C5 1.394(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(5) . ?
C5 C51 1.536(4) . ?
C6 H5 0.9500 . ?
C12 H6 0.9500 . ?
C13 C14 1.349(5) . ?
C13 H7 0.9500 . ?
C14 H8 0.9500 . ?
C31 H9 0.9900 . ?
C31 H10 0.9900 . ?
C32 H11 0.9500 . ?
C33 C34 1.357(5) . ?
C33 H12 0.9500 . ?
C34 H13 0.9500 . ?
C51 H14 0.9900 . ?
C51 H15 0.9900 . ?
C52 H16 0.9500 . ?
C53 C54 1.370(5) . ?
C53 H17 0.9500 . ?
C54 H18 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
N12 Cu1 N12 180.00(15) . 2_575 ?
N12 Cu1 O1 90.23(12) . . ?
N12 Cu1 O1 89.77(12) 2_575 . ?
N12 Cu1 O1 89.77(12) . 2_575 ?
N12 Cu1 O1 90.23(12) 2_575 2_575 ?
O1 Cu1 O1 180.0 . 2_575 ?
N52 Cu2 N52 180.00(15) 2_565 1_556 ?
N52 Cu2 N32 92.68(12) 2_565 . ?
N52 Cu2 N32 87.32(12) 1_556 . ?
N52 Cu2 N32 87.32(12) 2_565 2_566 ?
N52 Cu2 N32 92.68(12) 1_556 2_566 ?
N32 Cu2 N32 179.998(1) . 2_566 ?
O13 S1 O14 109.7(2) . . ?
O13 S1 O11 109.84(18) . . ?
O14 S1 O11 108.67(19) . . ?
O13 S1 O12 110.61(18) . . ?
O14 S1 O12 108.91(15) . . ?
O11 S1 O12 109.09(17) . . ?
Cu1 O1 H1 112.0 . . ?
Cu1 O1 H2 111.0 . . ?
H1 O1 H2 100.0 . . ?
C12 N11 C14 105.8(3) . . ?
C12 N11 C1 126.7(3) . . ?
C14 N11 C1 127.4(3) . . ?
C12 N12 C13 106.7(3) . . ?
C12 N12 Cu1 125.5(2) . . ?
C13 N12 Cu1 127.8(2) . . ?
C32 N31 C34 106.7(3) . . ?
C32 N31 C31 125.9(3) . . ?
C34 N31 C31 127.4(3) . . ?
C32 N32 C33 105.9(3) . . ?
C32 N32 Cu2 127.1(3) . . ?
C33 N32 Cu2 126.2(3) . . ?
C52 N51 C54 107.3(3) . . ?
C52 N51 C51 125.8(3) . . ?
C54 N51 C51 126.1(3) . . ?
C52 N52 C53 105.9(3) . . ?
C52 N52 Cu2 130.2(3) . 1_554 ?
C53 N52 Cu2 123.9(3) . 1_554 ?
C2 C1 C6 120.1(3) . . ?
C2 C1 N11 120.7(3) . . ?
C6 C1 N11 119.2(3) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H3 120.2 . . ?
C3 C2 H3 120.2 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 C31 120.9(3) . . ?
C2 C3 C31 119.3(3) . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 C51 119.5(3) . . ?
C4 C5 C51 120.8(3) . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H5 119.9 . . ?
C1 C6 H5 119.9 . . ?
N12 C12 N11 111.3(3) . . ?
N12 C12 H6 124.3 . . ?
N11 C12 H6 124.3 . . ?
C14 C13 N12 109.0(3) . . ?
C14 C13 H7 125.5 . . ?
N12 C13 H7 125.5 . . ?
C13 C14 N11 107.1(3) . . ?
C13 C14 H8 126.4 . . ?
N11 C14 H8 126.4 . . ?
N31 C31 C3 112.2(3) . . ?
N31 C31 H9 109.2 . . ?
C3 C31 H9 109.2 . . ?
N31 C31 H10 109.2 . . ?
C3 C31 H10 109.2 . . ?
H9 C31 H10 107.9 . . ?
N32 C32 N31 111.4(3) . . ?
N32 C32 H11 124.3 . . ?
N31 C32 H11 124.3 . . ?
C34 C33 N32 108.6(4) . . ?
C34 C33 H12 125.7 . . ?
N32 C33 H12 125.7 . . ?
C33 C34 N31 107.4(3) . . ?
C33 C34 H13 126.3 . . ?
N31 C34 H13 126.3 . . ?
N51 C51 C5 110.9(3) . . ?
N51 C51 H14 109.5 . . ?
C5 C51 H14 109.5 . . ?
N51 C51 H15 109.5 . . ?
C5 C51 H15 109.5 . . ?
H14 C51 H15 108.0 . . ?
N52 C52 N51 111.2(4) . . ?
N52 C52 H16 124.4 . . ?
N51 C52 H16 124.4 . . ?
C54 C53 N52 109.2(4) . . ?
C54 C53 H17 125.4 . . ?
N52 C53 H17 125.4 . . ?
N51 C54 C53 106.4(4) . . ?
N51 C54 H18 126.8 . . ?
C53 C54 H18 126.8 . . ?

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
O1 Cu1 N12 C12 69.7(4) . . . . ?
O1 Cu1 N12 C12 -110.3(4) 2_575 . . . ?
O1 Cu1 N12 C13 -108.2(3) . . . . ?
O1 Cu1 N12 C13 71.8(3) 2_575 . . . ?
N52 Cu2 N32 C32 72.7(3) 2_565 . . . ?
N52 Cu2 N32 C32 -107.3(3) 1_556 . . . ?
N52 Cu2 N32 C33 -119.5(3) 2_565 . . . ?
N52 Cu2 N32 C33 60.5(3) 1_556 . . . ?
C12 N11 C1 C2 -5.1(6) . . . . ?
C14 N11 C1 C2 176.5(4) . . . . ?
C12 N11 C1 C6 176.4(4) . . . . ?
C14 N11 C1 C6 -2.0(6) . . . . ?
C6 C1 C2 C3 0.1(6) . . . . ?
N11 C1 C2 C3 -178.4(4) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C1 C2 C3 C31 179.5(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C31 C3 C4 C5 -179.2(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C3 C4 C5 C51 179.2(4) . . . . ?
C4 C5 C6 C1 1.3(6) . . . . ?
C51 C5 C6 C1 -178.7(3) . . . . ?
C2 C1 C6 C5 -0.9(6) . . . . ?
N11 C1 C6 C5 177.6(4) . . . . ?
C13 N12 C12 N11 0.3(5) . . . . ?
Cu1 N12 C12 N11 -178.1(3) . . . . ?
C14 N11 C12 N12 -0.6(5) . . . . ?
C1 N11 C12 N12 -179.3(4) . . . . ?
C12 N12 C13 C14 0.2(5) . . . . ?
Cu1 N12 C13 C14 178.4(3) . . . . ?
N12 C13 C14 N11 -0.5(5) . . . . ?
C12 N11 C14 C13 0.6(5) . . . . ?
C1 N11 C14 C13 179.3(4) . . . . ?
C32 N31 C31 C3 -81.0(4) . . . . ?
C34 N31 C31 C3 99.7(4) . . . . ?
C4 C3 C31 N31 -105.9(4) . . . . ?
C2 C3 C31 N31 75.0(4) . . . . ?
C33 N32 C32 N31 1.0(4) . . . . ?
Cu2 N32 C32 N31 170.7(2) . . . . ?
C34 N31 C32 N32 -1.5(4) . . . . ?
C31 N31 C32 N32 179.1(3) . . . . ?
C32 N32 C33 C34 -0.2(4) . . . . ?
Cu2 N32 C33 C34 -170.0(3) . . . . ?
N32 C33 C34 N31 -0.7(5) . . . . ?
C32 N31 C34 C33 1.3(4) . . . . ?
C31 N31 C34 C33 -179.3(3) . . . . ?
C52 N51 C51 C5 -88.9(4) . . . . ?
C54 N51 C51 C5 79.1(4) . . . . ?
C6 C5 C51 N51 26.1(5) . . . . ?
C4 C5 C51 N51 -153.8(4) . . . . ?
C53 N52 C52 N51 1.0(4) . . . . ?
Cu2 N52 C52 N51 -178.16(19) 1_554 . . . ?
C54 N51 C52 N52 -0.5(4) . . . . ?
C51 N51 C52 N52 169.4(3) . . . . ?
C52 N52 C53 C54 -1.1(4) . . . . ?
Cu2 N52 C53 C54 178.1(2) 1_554 . . . ?
C52 N51 C54 C53 -0.2(4) . . . . ?
C51 N51 C54 C53 -170.1(3) . . . . ?
N52 C53 C54 N51 0.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.125

#====END