# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
#TrackingRef '- cif.cif'

_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Shan Gao'
_publ_contact_author_address     
;
Key Laboratory of Functional Inorganic Material Chemistry,
Ministry of Education,
Heilongjiang University,
Harbin
150080
CHINA
;

_publ_contact_author_email       shangao67@yahoo.com

_publ_section_title              
;
'The first in situ organosulfonate-templated 3-fold interpenetrating
framework built from rare tetrahedral [Cu~4~(\mu~4~-SO~4~)] SBUs'
;
loop_
_publ_author_name
'Zhao-Peng Deng'
'Zhi-Biao Zhu'
'Xian-Fa Zhang'
'Li-Hua Huo'
'Hui Zhao'
;
Shan Gao
;

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 802842'
#TrackingRef '- cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H32 Cu4 N8 O4 S, 2(C6 H5 O4 S)'
_chemical_formula_sum            'C52 H42 Cu4 N8 O12 S3'
_chemical_formula_weight         1321.28

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           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   10.628(2)
_cell_length_b                   35.255(7)
_cell_length_c                   15.059(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.50(3)
_cell_angle_gamma                90.00
_cell_volume                     5285(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    17123
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.40

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7288
_exptl_absorpt_correction_T_max  0.7890
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21877
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.40
_reflns_number_total             6004
_reflns_number_gt                4783
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_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^)+(0.1303P)^2^+2.9016P] 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         6004
_refine_ls_number_parameters     371
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1977
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.046
_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 0.64892(7) 0.28759(2) 0.31561(4) 0.0654(2) Uani 1 1 d . . .
Cu2 Cu 0.48785(5) 0.463864(19) 0.35322(4) 0.0573(2) Uani 1 1 d . . .
S1 S 0.5000 0.37578(3) 0.2500 0.0376(3) Uani 1 2 d S . .
O1 O 0.6184(4) 0.35150(9) 0.2678(3) 0.0616(9) Uani 1 1 d . . .
O2 O 0.5154(4) 0.39990(9) 0.3329(2) 0.0592(8) Uani 1 1 d . . .
N1 N 0.7492(4) 0.27124(11) 0.2367(3) 0.0489(8) Uani 1 1 d . . .
N2 N 1.0751(4) 0.22144(11) -0.0860(3) 0.0493(8) Uani 1 1 d . . .
N3 N 0.3093(3) 0.47686(10) 0.2718(2) 0.0454(7) Uani 1 1 d . . .
N4 N -0.3419(3) 0.52553(10) -0.0484(2) 0.0454(7) Uani 1 1 d . . .
C1 C 0.8026(7) 0.29738(15) 0.1956(4) 0.0727(17) Uani 1 1 d . . .
H1 H 0.7946 0.3230 0.2076 0.087 Uiso 1 1 calc R . .
C2 C 0.8700(7) 0.28654(13) 0.1351(5) 0.0725(18) Uani 1 1 d . . .
H2 H 0.9029 0.3054 0.1059 0.087 Uiso 1 1 calc R . .
C3 C 0.8894(4) 0.25042(11) 0.1170(3) 0.0395(8) Uani 1 1 d . . .
C4 C 0.8408(7) 0.22311(14) 0.1641(5) 0.0730(17) Uani 1 1 d . . .
H4 H 0.8552 0.1974 0.1572 0.088 Uiso 1 1 calc R . .
C5 C 0.7709(7) 0.23506(16) 0.2212(5) 0.0772(18) Uani 1 1 d . . .
H5 H 0.7369 0.2166 0.2508 0.093 Uiso 1 1 calc R . .
C6 C 1.0634(8) 0.25731(15) -0.0622(5) 0.085(2) Uani 1 1 d . . .
H6 H 1.0965 0.2764 -0.0905 0.102 Uiso 1 1 calc R . .
C7 C 1.0053(9) 0.26715(14) 0.0016(5) 0.088(2) Uani 1 1 d . . .
H7 H 0.9959 0.2927 0.0137 0.105 Uiso 1 1 calc R . .
C8 C 0.9593(4) 0.23947(11) 0.0493(3) 0.0408(8) Uani 1 1 d . . .
C9 C 0.9750(6) 0.20299(14) 0.0256(4) 0.0658(14) Uani 1 1 d . . .
H9 H 0.9445 0.1832 0.0537 0.079 Uiso 1 1 calc R . .
C10 C 1.0355(7) 0.19498(14) -0.0396(4) 0.0666(14) Uani 1 1 d . . .
H10 H 1.0491 0.1697 -0.0515 0.080 Uiso 1 1 calc R . .
C11 C 0.2687(5) 0.51309(14) 0.2574(4) 0.0632(13) Uani 1 1 d . . .
H11 H 0.3300 0.5318 0.2881 0.076 Uiso 1 1 calc R . .
C12 C 0.1425(5) 0.52433(12) 0.2004(4) 0.0588(12) Uani 1 1 d . . .
H12 H 0.1192 0.5499 0.1947 0.071 Uiso 1 1 calc R . .
C13 C 0.0494(4) 0.49676(10) 0.1508(2) 0.0374(7) Uani 1 1 d . . .
C14 C 0.0892(4) 0.45923(12) 0.1684(4) 0.0533(10) Uani 1 1 d . . .
H14 H 0.0284 0.4400 0.1401 0.064 Uiso 1 1 calc R . .
C15 C 0.2171(4) 0.44984(13) 0.2271(3) 0.0534(10) Uani 1 1 d . . .
H15 H 0.2413 0.4244 0.2364 0.064 Uiso 1 1 calc R . .
C16 C -0.2567(5) 0.55169(14) -0.0013(4) 0.0593(11) Uani 1 1 d . . .
H16 H -0.2818 0.5770 -0.0126 0.071 Uiso 1 1 calc R . .
C17 C -0.1310(4) 0.54339(13) 0.0644(3) 0.0550(11) Uani 1 1 d . . .
H17 H -0.0748 0.5631 0.0957 0.066 Uiso 1 1 calc R . .
C18 C -0.0882(4) 0.50680(11) 0.0839(3) 0.0390(7) Uani 1 1 d . . .
C19 C -0.1766(5) 0.47962(13) 0.0337(4) 0.0674(15) Uani 1 1 d . . .
H19 H -0.1519 0.4542 0.0423 0.081 Uiso 1 1 calc R . .
C20 C -0.3018(5) 0.48930(14) -0.0295(4) 0.0702(16) Uani 1 1 d . . .
H20 H -0.3607 0.4700 -0.0601 0.084 Uiso 1 1 calc R . .
S2 S 0.5916(2) 0.14730(6) 0.30233(15) 0.0505(5) Uiso 0.50 1 d P . 1
O3 O 0.7259(13) 0.1562(3) 0.3420(8) 0.095(3) Uiso 0.50 1 d P A 1
O4 O 0.5650(9) 0.1124(2) 0.2459(6) 0.0673(17) Uiso 0.50 1 d P . 1
O5 O 0.5000 0.18044(17) 0.2500 0.0785(15) Uiso 1 2 d S . 1
O6 O 0.3823(9) 0.1177(2) 0.6133(6) 0.0578(16) Uiso 0.50 1 d P B 1
C21 C 0.5303(5) 0.13962(16) 0.3963(3) 0.0423(15) Uiso 0.50 1 d PG B 1
C22 C 0.6166(4) 0.13943(17) 0.4902(3) 0.0493(17) Uiso 0.50 1 d PG B 1
H22 H 0.7077 0.1442 0.5047 0.059 Uiso 0.50 1 calc PR B 1
C23 C 0.5668(5) 0.13205(16) 0.5623(3) 0.0482(17) Uiso 0.50 1 d PG B 1
H23 H 0.6245 0.1319 0.6251 0.058 Uiso 0.50 1 calc PR B 1
C24 C 0.4307(6) 0.12485(19) 0.5406(3) 0.0421(17) Uiso 0.50 1 d PG B 1
C25 C 0.3444(4) 0.1250(2) 0.4467(4) 0.059(7) Uiso 0.50 1 d PG B 1
H25 H 0.2533 0.1202 0.4321 0.071 Uiso 0.50 1 calc PR B 1
C26 C 0.3942(5) 0.13242(18) 0.3745(3) 0.0506(18) Uiso 0.50 1 d PG B 1
H26 H 0.3365 0.1325 0.3117 0.061 Uiso 0.50 1 calc PR B 1
S2' S -0.0378(3) 0.10669(7) 0.3066(2) 0.0644(6) Uani 0.50 1 d P . 2
O3' O -0.1250(13) 0.0988(3) 0.3576(10) 0.109(4) Uani 0.50 1 d PU C 2
O4' O -0.0617(11) 0.1414(3) 0.2550(9) 0.101(3) Uani 0.50 1 d PU . 2
O5' O 0.0000 0.0759(2) 0.2500 0.103(2) Uani 1 2 d SU . 2
O6' O 0.4750(13) 0.1275(2) 0.6205(6) 0.093(3) Uani 0.50 1 d PU D 2
C21' C 0.1158(5) 0.11260(18) 0.4010(4) 0.055(2) Uani 0.50 1 d PGU D 2
C22' C 0.1239(6) 0.11049(19) 0.4950(4) 0.059(2) Uani 0.50 1 d PGU D 2
H22' H 0.0473 0.1055 0.5094 0.070 Uiso 0.50 1 calc PR D 2
C23' C 0.2466(7) 0.11589(19) 0.5676(3) 0.074(3) Uani 0.50 1 d PGU D 2
H23' H 0.2521 0.1145 0.6305 0.089 Uiso 0.50 1 calc PR D 2
C24' C 0.3611(6) 0.1234(2) 0.5461(4) 0.068(3) Uani 0.50 1 d PGU D 2
C25' C 0.3530(5) 0.1255(2) 0.4521(5) 0.055(6) Uani 0.50 1 d PGU D 2
H25' H 0.4296 0.1305 0.4377 0.066 Uiso 0.50 1 calc PR D 2
C26' C 0.2303(7) 0.12011(19) 0.3795(4) 0.0532(19) Uani 0.50 1 d PGU D 2
H26' H 0.2249 0.1215 0.3166 0.064 Uiso 0.50 1 calc PR D 2

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 0.0602(4) 0.0961(5) 0.0540(4) -0.0050(3) 0.0376(3) -0.0025(3)
Cu2 0.0296(3) 0.0811(4) 0.0505(3) -0.0008(2) 0.0005(2) -0.0008(2)
S1 0.0419(7) 0.0358(6) 0.0347(5) 0.000 0.0129(5) 0.000
O1 0.062(2) 0.0506(16) 0.076(2) 0.0089(15) 0.0282(17) 0.0188(14)
O2 0.078(2) 0.0474(15) 0.0533(17) -0.0104(13) 0.0241(17) 0.0046(15)
N1 0.055(2) 0.0560(19) 0.0468(17) 0.0024(15) 0.0317(17) 0.0037(15)
N2 0.050(2) 0.063(2) 0.0456(17) -0.0011(16) 0.0306(16) -0.0018(16)
N3 0.0293(16) 0.0587(19) 0.0427(16) -0.0092(15) 0.0058(13) -0.0026(13)
N4 0.0283(15) 0.0559(18) 0.0446(16) 0.0075(14) 0.0036(13) 0.0014(13)
C1 0.109(5) 0.054(2) 0.087(4) 0.013(3) 0.074(4) 0.015(3)
C2 0.115(5) 0.045(2) 0.098(4) 0.012(2) 0.088(4) 0.008(3)
C3 0.0365(19) 0.0449(18) 0.0405(17) 0.0033(15) 0.0178(15) -0.0001(14)
C4 0.108(5) 0.048(2) 0.098(4) -0.005(3) 0.079(4) -0.012(3)
C5 0.111(5) 0.057(3) 0.097(4) 0.011(3) 0.078(4) -0.007(3)
C6 0.123(6) 0.054(3) 0.125(5) 0.009(3) 0.103(5) -0.007(3)
C7 0.151(7) 0.042(2) 0.122(5) -0.007(3) 0.112(6) -0.013(3)
C8 0.0347(18) 0.0483(19) 0.0426(17) 0.0020(16) 0.0175(15) -0.0029(15)
C9 0.089(4) 0.053(2) 0.084(3) -0.002(2) 0.066(3) -0.006(2)
C10 0.091(4) 0.055(2) 0.074(3) -0.003(2) 0.054(3) 0.003(3)
C11 0.040(2) 0.056(2) 0.075(3) -0.013(2) -0.003(2) -0.0100(19)
C12 0.046(2) 0.0403(19) 0.074(3) -0.002(2) 0.002(2) -0.0061(17)
C13 0.0277(16) 0.0454(18) 0.0336(15) -0.0021(14) 0.0040(12) -0.0028(13)
C14 0.031(2) 0.052(2) 0.062(2) -0.0081(19) -0.0026(18) -0.0042(16)
C15 0.032(2) 0.049(2) 0.064(2) 0.0004(19) -0.0006(18) 0.0017(17)
C16 0.040(2) 0.054(2) 0.066(3) 0.009(2) -0.0051(19) 0.0054(18)
C17 0.035(2) 0.052(2) 0.062(2) 0.0001(19) -0.0033(19) -0.0043(17)
C18 0.0307(18) 0.0438(18) 0.0404(16) 0.0017(15) 0.0097(14) -0.0027(14)
C19 0.048(3) 0.042(2) 0.085(3) -0.002(2) -0.010(2) -0.0060(19)
C20 0.041(3) 0.050(2) 0.085(3) 0.001(2) -0.021(2) -0.0016(19)
S2' 0.0508(13) 0.0534(12) 0.0941(18) -0.0023(12) 0.0318(13) -0.0066(10)
O3' 0.132(9) 0.092(6) 0.161(9) -0.026(6) 0.124(8) -0.014(5)
O4' 0.081(6) 0.103(6) 0.110(7) 0.026(6) 0.021(6) -0.014(5)
O5' 0.133(7) 0.092(4) 0.083(4) 0.000 0.034(4) 0.000
O6' 0.118(8) 0.069(5) 0.066(4) -0.001(4) 0.000(5) 0.042(5)
C21' 0.059(5) 0.042(4) 0.067(5) 0.004(4) 0.025(4) -0.001(3)
C22' 0.076(6) 0.058(4) 0.052(4) 0.006(4) 0.034(4) 0.014(4)
C23' 0.088(7) 0.058(5) 0.081(6) -0.003(5) 0.036(5) 0.016(5)
C24' 0.088(7) 0.043(4) 0.063(5) 0.003(4) 0.016(5) 0.015(4)
C25' 0.039(6) 0.058(8) 0.075(9) -0.003(4) 0.030(5) 0.012(4)
C26' 0.051(5) 0.057(4) 0.057(4) -0.005(4) 0.026(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 N2 1.931(3) 8_456 ?
Cu1 N1 1.942(3) . ?
Cu1 O1 2.353(3) . ?
Cu2 N3 1.919(3) . ?
Cu2 N4 1.931(3) 6_666 ?
Cu2 O2 2.308(3) . ?
S1 O1 1.467(3) . ?
S1 O1 1.467(3) 2_655 ?
S1 O2 1.471(3) 2_655 ?
S1 O2 1.471(3) . ?
N1 C5 1.331(7) . ?
N1 C1 1.341(7) . ?
N2 C10 1.319(7) . ?
N2 C6 1.332(7) . ?
N2 Cu1 1.931(3) 8 ?
N3 C11 1.341(6) . ?
N3 C15 1.364(6) . ?
N4 C16 1.313(6) . ?
N4 C20 1.345(6) . ?
N4 Cu2 1.931(3) 6_465 ?
C1 C2 1.396(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.333(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(6) . ?
C3 C8 1.508(5) . ?
C4 C5 1.384(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.356(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.360(6) . ?
C9 C10 1.379(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.373(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(6) . ?
C13 C18 1.499(5) . ?
C14 C15 1.378(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(6) . ?
C19 C20 1.380(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
S2 O3 1.377(13) . ?
S2 O4 1.465(8) . ?
S2 O5 1.548(5) . ?
S2 C21 1.773(4) . ?
S2 O4 1.991(9) 2_655 ?
S2 S2 2.031(5) 2_655 ?
O4 O4 1.430(17) 2_655 ?
O4 S2 1.991(9) 2_655 ?
O5 S2 1.548(5) 2_655 ?
O6 C24 1.385(8) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
S2' O3' 1.424(9) . ?
S2' O4' 1.425(11) . ?
S2' O5' 1.518(6) . ?
S2' C21' 1.762(6) . ?
S2' O4' 2.041(14) 2 ?
S2' S2' 2.124(6) 2 ?
O4' O4' 1.37(2) 2 ?
O4' S2' 2.041(13) 2 ?
O5' S2' 1.518(6) 2 ?
O6' C24' 1.338(12) . ?
C21' C22' 1.3900 . ?
C21' C26' 1.3900 . ?
C22' C23' 1.3900 . ?
C22' H22' 0.9300 . ?
C23' C24' 1.3900 . ?
C23' H23' 0.9300 . ?
C24' C25' 1.3900 . ?
C25' C26' 1.3900 . ?
C25' H25' 0.9300 . ?
C26' H26' 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
N2 Cu1 N1 151.52(16) 8_456 . ?
N2 Cu1 O1 110.07(15) 8_456 . ?
N1 Cu1 O1 98.23(14) . . ?
N3 Cu2 N4 153.46(16) . 6_666 ?
N3 Cu2 O2 106.96(15) . . ?
N4 Cu2 O2 99.35(15) 6_666 . ?
O1 S1 O1 108.6(3) . 2_655 ?
O1 S1 O2 109.0(2) . 2_655 ?
O1 S1 O2 110.4(2) 2_655 2_655 ?
O1 S1 O2 110.4(2) . . ?
O1 S1 O2 109.0(2) 2_655 . ?
O2 S1 O2 109.4(3) 2_655 . ?
S1 O1 Cu1 129.2(2) . . ?
S1 O2 Cu2 134.1(2) . . ?
C5 N1 C1 116.8(4) . . ?
C5 N1 Cu1 123.9(3) . . ?
C1 N1 Cu1 119.3(3) . . ?
C10 N2 C6 116.9(4) . . ?
C10 N2 Cu1 125.5(3) . 8 ?
C6 N2 Cu1 117.7(3) . 8 ?
C11 N3 C15 116.7(4) . . ?
C11 N3 Cu2 121.4(3) . . ?
C15 N3 Cu2 121.8(3) . . ?
C16 N4 C20 116.4(4) . . ?
C16 N4 Cu2 124.2(3) . 6_465 ?
C20 N4 Cu2 119.3(3) . 6_465 ?
N1 C1 C2 120.6(5) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C3 C2 C1 123.1(4) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C2 C3 C4 116.3(4) . . ?
C2 C3 C8 122.0(4) . . ?
C4 C3 C8 121.6(4) . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 124.3(4) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
N2 C6 C7 122.8(4) . . ?
N2 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 115.4(4) . . ?
C9 C8 C3 123.6(4) . . ?
C7 C8 C3 120.9(4) . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
N2 C10 C9 123.1(5) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N3 C11 C12 124.4(4) . . ?
N3 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 116.7(4) . . ?
C14 C13 C18 121.0(3) . . ?
C12 C13 C18 122.3(4) . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
N3 C15 C14 121.7(4) . . ?
N3 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
N4 C16 C17 123.2(4) . . ?
N4 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 115.4(4) . . ?
C17 C18 C13 122.7(4) . . ?
C19 C18 C13 121.7(4) . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
N4 C20 C19 122.6(4) . . ?
N4 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
O3 S2 O4 113.8(6) . . ?
O3 S2 O5 114.8(5) . . ?
O4 S2 O5 112.3(4) . . ?
O3 S2 C21 107.7(5) . . ?
O4 S2 C21 106.5(4) . . ?
O5 S2 C21 100.4(2) . . ?
O3 S2 O4 155.1(5) . 2_655 ?
O4 S2 O4 45.8(5) . 2_655 ?
O5 S2 O4 89.1(3) . 2_655 ?
C21 S2 O4 72.7(3) . 2_655 ?
O3 S2 S2 154.5(5) . 2_655 ?
O5 S2 S2 49.00(17) . 2_655 ?
C21 S2 S2 95.7(2) . 2_655 ?
O4 O4 S2 86.9(5) 2_655 . ?
O4 O4 S2 47.3(4) 2_655 2_655 ?
S2 O4 S2 70.1(4) . 2_655 ?
S2 O5 S2 82.0(3) . 2_655 ?
C22 C21 C26 120.0 . . ?
C22 C21 S2 121.1(3) . . ?
C26 C21 S2 118.9(3) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
O6 C24 C23 119.3(5) . . ?
O6 C24 C25 120.7(5) . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
O3' S2' O4' 116.0(7) . . ?
O3' S2' O5' 120.9(5) . . ?
O4' S2' O5' 109.9(6) . . ?
O3' S2' C21' 100.5(7) . . ?
O4' S2' C21' 106.0(5) . . ?
O5' S2' C21' 100.6(2) . . ?
O3' S2' O4' 154.4(5) . 2 ?
O5' S2' O4' 83.9(4) . 2 ?
C21' S2' O4' 79.3(4) . 2 ?
O3' S2' S2' 159.1(6) . 2 ?
O5' S2' S2' 45.6(2) . 2 ?
C21' S2' S2' 98.2(3) . 2 ?
O4' O4' S2' 93.8(7) 2 . ?
S2' O4' S2' 73.1(6) . 2 ?
S2' O5' S2' 88.8(5) 2 . ?
C22' C21' C26' 120.0 . . ?
C22' C21' S2' 121.7(4) . . ?
C26' C21' S2' 118.3(4) . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
O6' C24' C25' 124.2(8) . . ?
O6' C24' C23' 115.7(8) . . ?
C25' C24' C23' 120.0 . . ?
C24' C25' C26' 120.0 . . ?
C24' C25' H25' 120.0 . . ?
C26' C25' H25' 120.0 . . ?
C25' C26' C21' 120.0 . . ?
C25' C26' H26' 120.0 . . ?
C21' C26' H26' 120.0 . . ?

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 S1 O1 Cu1 -20.67(15) 2_655 . . . ?
O2 S1 O1 Cu1 -141.0(3) 2_655 . . . ?
O2 S1 O1 Cu1 98.8(3) . . . . ?
N2 Cu1 O1 S1 -42.8(3) 8_456 . . . ?
N1 Cu1 O1 S1 140.4(3) . . . . ?
O1 S1 O2 Cu2 131.3(3) . . . . ?
O1 S1 O2 Cu2 -109.5(3) 2_655 . . . ?
O2 S1 O2 Cu2 11.30(19) 2_655 . . . ?
N3 Cu2 O2 S1 54.6(4) . . . . ?
N4 Cu2 O2 S1 -129.0(3) 6_666 . . . ?
N2 Cu1 N1 C5 20.1(7) 8_456 . . . ?
O1 Cu1 N1 C5 -166.2(5) . . . . ?
N2 Cu1 N1 C1 -158.8(5) 8_456 . . . ?
O1 Cu1 N1 C1 14.9(5) . . . . ?
N4 Cu2 N3 C11 17.2(6) 6_666 . . . ?
O2 Cu2 N3 C11 -170.6(4) . . . . ?
N4 Cu2 N3 C15 -161.7(4) 6_666 . . . ?
O2 Cu2 N3 C15 10.4(4) . . . . ?
C5 N1 C1 C2 3.9(10) . . . . ?
Cu1 N1 C1 C2 -177.1(5) . . . . ?
N1 C1 C2 C3 -2.3(11) . . . . ?
C1 C2 C3 C4 -1.4(10) . . . . ?
C1 C2 C3 C8 178.3(6) . . . . ?
C2 C3 C4 C5 3.4(10) . . . . ?
C8 C3 C4 C5 -176.4(6) . . . . ?
C1 N1 C5 C4 -1.9(11) . . . . ?
Cu1 N1 C5 C4 179.1(6) . . . . ?
C3 C4 C5 N1 -1.8(12) . . . . ?
C10 N2 C6 C7 -4.6(11) . . . . ?
Cu1 N2 C6 C7 175.7(7) 8 . . . ?
N2 C6 C7 C8 2.9(14) . . . . ?
C6 C7 C8 C9 -1.2(11) . . . . ?
C6 C7 C8 C3 -177.3(7) . . . . ?
C2 C3 C8 C9 -176.6(6) . . . . ?
C4 C3 C8 C9 3.1(8) . . . . ?
C2 C3 C8 C7 -0.8(8) . . . . ?
C4 C3 C8 C7 178.9(7) . . . . ?
C7 C8 C9 C10 1.5(9) . . . . ?
C3 C8 C9 C10 177.5(5) . . . . ?
C6 N2 C10 C9 4.9(9) . . . . ?
Cu1 N2 C10 C9 -175.5(5) 8 . . . ?
C8 C9 C10 N2 -3.5(10) . . . . ?
C15 N3 C11 C12 -0.8(9) . . . . ?
Cu2 N3 C11 C12 -179.8(5) . . . . ?
N3 C11 C12 C13 -2.0(10) . . . . ?
C11 C12 C13 C14 4.4(8) . . . . ?
C11 C12 C13 C18 -177.2(5) . . . . ?
C12 C13 C14 C15 -4.1(7) . . . . ?
C18 C13 C14 C15 177.5(4) . . . . ?
C11 N3 C15 C14 1.2(8) . . . . ?
Cu2 N3 C15 C14 -179.8(4) . . . . ?
C13 C14 C15 N3 1.3(8) . . . . ?
C20 N4 C16 C17 0.5(8) . . . . ?
Cu2 N4 C16 C17 -175.4(4) 6_465 . . . ?
N4 C16 C17 C18 0.1(9) . . . . ?
C16 C17 C18 C19 0.7(8) . . . . ?
C16 C17 C18 C13 177.0(4) . . . . ?
C14 C13 C18 C17 -179.7(5) . . . . ?
C12 C13 C18 C17 1.9(7) . . . . ?
C14 C13 C18 C19 -3.7(7) . . . . ?
C12 C13 C18 C19 177.9(5) . . . . ?
C17 C18 C19 C20 -2.2(9) . . . . ?
C13 C18 C19 C20 -178.4(5) . . . . ?
C16 N4 C20 C19 -1.9(9) . . . . ?
Cu2 N4 C20 C19 174.1(5) 6_465 . . . ?
C18 C19 C20 N4 2.9(11) . . . . ?
O3 S2 O4 O4 162.4(7) . . . 2_655 ?
O5 S2 O4 O4 -65.1(6) . . . 2_655 ?
C21 S2 O4 O4 43.9(6) . . . 2_655 ?
S2 S2 O4 O4 -45.4(5) 2_655 . . 2_655 ?
O3 S2 O4 S2 -152.2(6) . . . 2_655 ?
O5 S2 O4 S2 -19.7(3) . . . 2_655 ?
C21 S2 O4 S2 89.2(3) . . . 2_655 ?
O4 S2 O4 S2 45.4(5) 2_655 . . 2_655 ?
O3 S2 O5 S2 156.4(6) . . . 2_655 ?
O4 S2 O5 S2 24.3(4) . . . 2_655 ?
C21 S2 O5 S2 -88.5(2) . . . 2_655 ?
O4 S2 O5 S2 -16.3(2) 2_655 . . 2_655 ?
O3 S2 C21 C22 -6.2(6) . . . . ?
O4 S2 C21 C22 116.3(5) . . . . ?
O5 S2 C21 C22 -126.5(3) . . . . ?
O4 S2 C21 C22 147.7(4) 2_655 . . . ?
S2 S2 C21 C22 -175.9(3) 2_655 . . . ?
O3 S2 C21 C26 176.0(5) . . . . ?
O4 S2 C21 C26 -61.5(5) . . . . ?
O5 S2 C21 C26 55.6(4) . . . . ?
O4 S2 C21 C26 -30.1(4) 2_655 . . . ?
S2 S2 C21 C26 6.3(3) 2_655 . . . ?
C26 C21 C22 C23 0.0 . . . . ?
S2 C21 C22 C23 -177.8(4) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 O6 -179.7(6) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
O6 C24 C25 C26 179.7(7) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
S2 C21 C26 C25 177.8(4) . . . . ?
O3' S2' O4' O4' 163.2(10) . . . 2 ?
O5' S2' O4' O4' -55.2(10) . . . 2 ?
C21' S2' O4' O4' 52.7(11) . . . 2 ?
S2' S2' O4' O4' -39.6(8) 2 . . 2 ?
O3' S2' O4' S2' -157.2(7) . . . 2 ?
O5' S2' O4' S2' -15.7(4) . . . 2 ?
C21' S2' O4' S2' 92.3(4) . . . 2 ?
O4' S2' O4' S2' 39.6(8) 2 . . 2 ?
O3' S2' O5' S2' 159.7(8) . . . 2 ?
O4' S2' O5' S2' 20.3(5) . . . 2 ?
C21' S2' O5' S2' -91.1(2) . . . 2 ?
O4' S2' O5' S2' -13.3(3) 2 . . 2 ?
O3' S2' C21' C22' -2.4(6) . . . . ?
O4' S2' C21' C22' 118.7(7) . . . . ?
O5' S2' C21' C22' -126.9(4) . . . . ?
O4' S2' C21' C22' 151.5(5) 2 . . . ?
S2' S2' C21' C22' -173.1(3) 2 . . . ?
O3' S2' C21' C26' 178.5(5) . . . . ?
O4' S2' C21' C26' -60.4(7) . . . . ?
O5' S2' C21' C26' 54.1(4) . . . . ?
O4' S2' C21' C26' -27.5(4) 2 . . . ?
S2' S2' C21' C26' 7.8(4) 2 . . . ?
C26' C21' C22' C23' 0.0 . . . . ?
S2' C21' C22' C23' -179.0(5) . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C22' C23' C24' O6' -178.9(7) . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
O6' C24' C25' C26' 178.8(8) . . . . ?
C23' C24' C25' C26' 0.0 . . . . ?
C24' C25' C26' C21' 0.0 . . . . ?
C22' C21' C26' C25' 0.0 . . . . ?
S2' C21' C26' C25' 179.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.40
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.104