# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Hongbin Du'
'Gen-Wu Ge'
'Yi-Zhi Li'
'Li-Li Liang'
'Shi-Bin Ren'
'Xiao-Zeng You'
'Jun Zhang'

_publ_contact_author_name        'Hongbin Du'
_publ_contact_author_email       HBDU@NJU.EDU.CN

_publ_section_title              
;
Rational synthesis of a microporous metal-organic framework
with PtS topology using a semi-rigid tetrahedral linker
;

# Attachment '1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 767368'
#TrackingRef '1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H28 Cu2 O14, 2(C4 H9 N O)'
_chemical_formula_sum            'C41 H46 Cu2 N2 O16'
_chemical_formula_weight         949.88

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnna '
_symmetry_space_group_name_Hall  '-P 2a 2bc'

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

_cell_length_a                   27.353(4)
_cell_length_b                   17.844(3)
_cell_length_c                   10.6753(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5210.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3067
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      20.49

_exptl_crystal_description       rectangular
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7914
_exptl_absorpt_correction_T_max  0.8442
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
The final structural model was refined without the guest molecules by using
the SQUEEZE option of PLATON. The identity and number of the guest
molecules were determined from the IR spectra, elemental analyses, and TGA data.
;

_diffrn_ambient_temperature      291(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  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26910
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5126
_reflns_number_gt                4220
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.0600P)^2^+1.9900P] 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         5126
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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
C1 C 0.53240(10) 0.94725(15) -0.2983(3) 0.0388(6) Uani 1 1 d . . .
C2 C 0.55345(9) 0.91404(15) -0.1810(3) 0.0389(6) Uani 1 1 d . . .
C3 C 0.57409(11) 0.84554(18) -0.1837(3) 0.0494(7) Uani 1 1 d . . .
H3 H 0.5755 0.8199 -0.2594 0.059 Uiso 1 1 calc R . .
C4 C 0.59360(11) 0.81153(16) -0.0762(3) 0.0418(6) Uani 1 1 d . . .
H4 H 0.6062 0.7632 -0.0795 0.050 Uiso 1 1 calc R . .
C5 C 0.59366(10) 0.85206(16) 0.0361(2) 0.0388(6) Uani 1 1 d . . .
C6 C 0.57310(11) 0.92150(17) 0.0398(3) 0.0439(6) Uani 1 1 d . . .
H6 H 0.5728 0.9481 0.1147 0.053 Uiso 1 1 calc R . .
C7 C 0.55230(11) 0.95347(17) -0.0681(3) 0.0421(6) Uani 1 1 d . . .
H7 H 0.5379 1.0006 -0.0643 0.051 Uiso 1 1 calc R . .
C8 C 0.64271(9) 0.76015(15) 0.1338(2) 0.0354(6) Uani 1 1 d . . .
H8A H 0.6638 0.7643 0.0612 0.043 Uiso 1 1 calc R . .
H8B H 0.6219 0.7167 0.1224 0.043 Uiso 1 1 calc R . .
C9 C 0.67347(11) 0.7500 0.2500 0.0310(7) Uani 1 2 d S . .
C10 C 0.70461(9) 0.81901(15) 0.2685(3) 0.0396(6) Uani 1 1 d . . .
H10A H 0.7234 0.8297 0.1935 0.048 Uiso 1 1 calc R . .
H10B H 0.6843 0.8621 0.2877 0.048 Uiso 1 1 calc R . .
C11 C 0.78012(10) 0.84097(15) 0.3836(3) 0.0420(6) Uani 1 1 d . . .
C12 C 0.81217(10) 0.81246(17) 0.4690(3) 0.0462(7) Uani 1 1 d . . .
H12 H 0.8034 0.7709 0.5165 0.055 Uiso 1 1 calc R . .
C13 C 0.85677(10) 0.84416(16) 0.4853(3) 0.0435(7) Uani 1 1 d . . .
H13 H 0.8798 0.8203 0.5356 0.052 Uiso 1 1 calc R . .
C14 C 0.86834(9) 0.91008(16) 0.4294(2) 0.0385(6) Uani 1 1 d . . .
C15 C 0.83391(10) 0.94365(16) 0.3491(3) 0.0446(7) Uani 1 1 d . . .
H15 H 0.8408 0.9898 0.3128 0.053 Uiso 1 1 calc R . .
C16 C 0.79055(10) 0.90896(17) 0.3242(3) 0.0441(7) Uani 1 1 d . . .
H16 H 0.7683 0.9302 0.2687 0.053 Uiso 1 1 calc R . .
C17 C 0.91707(11) 0.94615(15) 0.4524(3) 0.0415(7) Uani 1 1 d . . .
C18 C 0.88296(11) 0.89305(16) -0.0996(3) 0.0472(7) Uani 1 1 d . . .
H18A H 0.9100 0.9140 -0.1448 0.057 Uiso 1 1 calc R . .
H18C H 0.8632 0.9328 -0.0662 0.057 Uiso 1 1 calc R . .
H18B H 0.8636 0.8629 -0.1552 0.057 Uiso 1 1 calc R . .
C19 C 0.87045(11) 0.83349(18) 0.1219(3) 0.0501(7) Uani 1 1 d . . .
H19A H 0.8651 0.7809 0.1353 0.075 Uiso 1 1 calc R . .
H19B H 0.8396 0.8581 0.1094 0.075 Uiso 1 1 calc R . .
H19C H 0.8865 0.8545 0.1937 0.075 Uiso 1 1 calc R . .
C20 C 0.94862(11) 0.80505(17) -0.0041(3) 0.0498(7) Uani 1 1 d . . .
C21 C 0.96220(11) 0.74589(18) 0.0922(3) 0.0504(7) Uani 1 1 d . . .
H21B H 0.9350 0.7377 0.1476 0.061 Uiso 1 1 calc R . .
H21C H 0.9899 0.7627 0.1398 0.061 Uiso 1 1 calc R . .
H21A H 0.9702 0.6999 0.0503 0.061 Uiso 1 1 calc R . .
Cu1 Cu 0.486780(12) 1.060205(17) -0.43887(3) 0.03469(12) Uani 1 1 d . . .
N1 N 0.90210(9) 0.84432(14) 0.0076(2) 0.0503(6) Uani 1 1 d . . .
O1 O 0.51326(6) 1.01030(11) -0.28977(18) 0.0413(4) Uani 1 1 d . . .
O2 O 0.53665(7) 0.90940(10) -0.39577(18) 0.0404(4) Uani 1 1 d . . .
O3 O 0.61306(6) 0.82613(10) 0.14407(16) 0.0369(4) Uani 1 1 d . . .
O4 O 0.73689(7) 0.80203(10) 0.37252(18) 0.0434(5) Uani 1 1 d . . .
O5 O 0.92428(6) 1.01023(10) 0.40622(17) 0.0357(4) Uani 1 1 d . . .
O6 O 0.94672(6) 0.90910(10) 0.51603(17) 0.0357(4) Uani 1 1 d . . .
O7 O 0.97963(7) 0.82635(12) -0.08181(19) 0.0474(5) Uani 1 1 d . . .
O1W O 0.46992(6) 1.16459(11) -0.34320(17) 0.0377(4) Uani 1 1 d . . .
H1X H 0.4804 1.2061 -0.3938 0.045 Uiso 1 1 d R . .
H1Y H 0.4866 1.1660 -0.2641 0.045 Uiso 1 1 d 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
C1 0.0349(13) 0.0431(15) 0.0383(15) 0.0014(12) -0.0044(12) 0.0010(11)
C2 0.0356(13) 0.0389(14) 0.0424(15) 0.0084(12) -0.0071(11) 0.0012(11)
C3 0.0533(16) 0.0551(18) 0.0399(15) -0.0057(13) -0.0156(13) 0.0151(14)
C4 0.0479(15) 0.0376(14) 0.0398(15) 0.0000(11) -0.0137(12) 0.0116(12)
C5 0.0360(13) 0.0475(16) 0.0328(13) 0.0059(11) -0.0046(11) 0.0123(12)
C6 0.0494(16) 0.0460(16) 0.0364(14) 0.0023(12) 0.0044(13) 0.0073(13)
C7 0.0423(15) 0.0443(16) 0.0398(15) 0.0021(12) 0.0017(12) 0.0107(12)
C8 0.0318(12) 0.0422(14) 0.0323(14) 0.0121(11) 0.0025(10) 0.0077(11)
C9 0.0161(14) 0.0394(19) 0.0376(19) 0.0105(15) 0.000 0.000
C10 0.0338(12) 0.0409(14) 0.0440(15) 0.0124(12) -0.0126(11) -0.0157(11)
C11 0.0390(13) 0.0405(15) 0.0464(16) 0.0119(12) -0.0122(12) -0.0179(12)
C12 0.0420(15) 0.0486(17) 0.0480(17) 0.0162(13) -0.0148(13) -0.0064(13)
C13 0.0407(14) 0.0486(16) 0.0412(15) 0.0119(12) -0.0173(12) -0.0134(12)
C14 0.0329(13) 0.0425(15) 0.0401(15) 0.0040(11) -0.0088(11) -0.0039(11)
C15 0.0393(14) 0.0488(17) 0.0456(16) 0.0037(13) -0.0173(13) -0.0106(12)
C16 0.0368(14) 0.0538(17) 0.0416(15) 0.0147(13) -0.0152(12) -0.0141(13)
C17 0.0415(15) 0.0318(14) 0.0514(17) -0.0032(12) -0.0096(13) -0.0044(11)
C18 0.0502(16) 0.0448(16) 0.0465(16) 0.0156(13) -0.0167(14) -0.0168(13)
C19 0.0450(15) 0.0559(18) 0.0493(17) -0.0157(14) -0.0153(14) 0.0112(14)
C20 0.0510(16) 0.0459(17) 0.0525(18) -0.0130(14) 0.0115(15) 0.0070(14)
C21 0.0494(16) 0.0541(17) 0.0478(17) 0.0126(14) -0.0172(14) -0.0088(15)
Cu1 0.0386(2) 0.03223(19) 0.03324(19) 0.00272(12) 0.00033(13) -0.00030(12)
N1 0.0508(14) 0.0507(14) 0.0495(15) -0.0181(12) 0.0131(12) -0.0182(12)
O1 0.0422(10) 0.0420(11) 0.0399(10) 0.0074(8) -0.0013(8) 0.0120(8)
O2 0.0455(10) 0.0401(10) 0.0357(10) 0.0009(8) -0.0112(9) 0.0070(9)
O3 0.0353(9) 0.0444(10) 0.0308(9) 0.0000(8) -0.0038(7) 0.0166(8)
O4 0.0435(10) 0.0411(10) 0.0457(11) 0.0144(9) -0.0134(9) -0.0152(8)
O5 0.0372(9) 0.0348(10) 0.0349(9) 0.0030(7) -0.0001(8) -0.0016(8)
O6 0.0397(9) 0.0326(9) 0.0348(9) 0.0016(7) -0.0020(8) -0.0026(8)
O7 0.0455(11) 0.0495(12) 0.0471(12) 0.0133(9) 0.0115(9) 0.0188(9)
O1W 0.0307(8) 0.0480(11) 0.0343(9) -0.0100(8) 0.0091(7) 0.0058(8)

_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
C1 O1 1.244(3) . ?
C1 O2 1.246(3) . ?
C1 C2 1.500(4) . ?
C2 C3 1.347(4) . ?
C2 C7 1.396(4) . ?
C3 C4 1.403(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(4) . ?
C4 H4 0.9300 . ?
C5 O3 1.351(3) . ?
C5 C6 1.361(4) . ?
C6 C7 1.406(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.434(3) . ?
C8 C9 1.509(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C8 1.509(3) 4_565 ?
C9 C10 1.510(3) . ?
C9 C10 1.510(3) 4_565 ?
C10 O4 1.451(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.363(4) . ?
C11 O4 1.377(3) . ?
C11 C16 1.398(4) . ?
C12 C13 1.356(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.356(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(4) . ?
C14 C17 1.500(4) . ?
C15 C16 1.364(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O6 1.247(3) . ?
C17 O5 1.261(3) . ?
C18 N1 1.530(4) . ?
C18 H18A 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18B 0.9600 . ?
C19 N1 1.508(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O7 1.246(4) . ?
C20 N1 1.458(4) . ?
C20 C21 1.520(4) . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 H21A 0.9600 . ?
Cu1 O2 1.9548(18) 5_674 ?
Cu1 O5 1.9595(18) 6 ?
Cu1 O6 1.9598(18) 2_674 ?
Cu1 O1 1.9624(19) . ?
Cu1 O1W 2.1738(18) . ?
Cu1 Cu1 2.6160(7) 5_674 ?
O2 Cu1 1.9548(18) 5_674 ?
O5 Cu1 1.9595(18) 6_655 ?
O6 Cu1 1.9598(18) 2_676 ?
O1W H1X 0.9600 . ?
O1W H1Y 0.9600 . ?

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 C1 O2 126.2(3) . . ?
O1 C1 C2 117.2(2) . . ?
O2 C1 C2 116.6(2) . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 C1 120.1(3) . . ?
C7 C2 C1 120.9(2) . . ?
C2 C3 C4 122.3(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
O3 C5 C6 116.7(3) . . ?
O3 C5 C4 123.7(2) . . ?
C6 C5 C4 119.7(2) . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 119.6(3) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O3 C8 C9 110.6(2) . . ?
O3 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C8 112.3(3) . 4_565 ?
C8 C9 C10 108.89(14) . . ?
C8 C9 C10 107.76(15) 4_565 . ?
C8 C9 C10 107.76(15) . 4_565 ?
C8 C9 C10 108.89(14) 4_565 4_565 ?
C10 C9 C10 111.3(3) . 4_565 ?
O4 C10 C9 105.83(18) . . ?
O4 C10 H10A 110.6 . . ?
C9 C10 H10A 110.6 . . ?
O4 C10 H10B 110.6 . . ?
C9 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C12 C11 O4 114.9(2) . . ?
C12 C11 C16 119.7(2) . . ?
O4 C11 C16 125.0(2) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 118.7(2) . . ?
C13 C14 C17 120.5(2) . . ?
C15 C14 C17 120.8(2) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 118.9(3) . . ?
C15 C16 H16 120.6 . . ?
C11 C16 H16 120.6 . . ?
O6 C17 O5 126.3(3) . . ?
O6 C17 C14 116.1(2) . . ?
O5 C17 C14 117.6(2) . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18C C18 H18B 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 N1 120.3(3) . . ?
O7 C20 C21 119.7(3) . . ?
N1 C20 C21 119.2(3) . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?
O2 Cu1 O5 90.05(8) 5_674 6 ?
O2 Cu1 O6 90.28(8) 5_674 2_674 ?
O5 Cu1 O6 168.73(7) 6 2_674 ?
O2 Cu1 O1 168.34(8) 5_674 . ?
O5 Cu1 O1 88.35(8) 6 . ?
O6 Cu1 O1 89.06(8) 2_674 . ?
O2 Cu1 O1W 96.72(8) 5_674 . ?
O5 Cu1 O1W 96.96(7) 6 . ?
O6 Cu1 O1W 94.18(7) 2_674 . ?
O1 Cu1 O1W 94.94(8) . . ?
O2 Cu1 Cu1 82.41(6) 5_674 5_674 ?
O5 Cu1 Cu1 87.49(5) 6 5_674 ?
O6 Cu1 Cu1 81.39(5) 2_674 5_674 ?
O1 Cu1 Cu1 85.98(6) . 5_674 ?
O1W Cu1 Cu1 175.47(5) . 5_674 ?
C20 N1 C19 120.6(3) . . ?
C20 N1 C18 120.5(2) . . ?
C19 N1 C18 118.8(2) . . ?
C1 O1 Cu1 120.43(19) . . ?
C1 O2 Cu1 124.98(17) . 5_674 ?
C5 O3 C8 116.0(2) . . ?
C11 O4 C10 118.89(19) . . ?
C17 O5 Cu1 118.66(18) . 6_655 ?
C17 O6 Cu1 126.09(17) . 2_676 ?
Cu1 O1W H1X 109.5 . . ?
Cu1 O1W H1Y 109.5 . . ?
H1X O1W H1Y 109.5 . . ?

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 C1 C2 C3 179.1(3) . . . . ?
O2 C1 C2 C3 -2.2(4) . . . . ?
O1 C1 C2 C7 -1.3(4) . . . . ?
O2 C1 C2 C7 177.4(3) . . . . ?
C7 C2 C3 C4 1.4(5) . . . . ?
C1 C2 C3 C4 -179.0(3) . . . . ?
C2 C3 C4 C5 -3.2(5) . . . . ?
C3 C4 C5 O3 -177.5(3) . . . . ?
C3 C4 C5 C6 2.8(5) . . . . ?
O3 C5 C6 C7 179.5(3) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C3 C2 C7 C6 0.7(4) . . . . ?
C1 C2 C7 C6 -178.8(3) . . . . ?
C5 C6 C7 C2 -1.1(5) . . . . ?
O3 C8 C9 C8 61.59(15) . . . 4_565 ?
O3 C8 C9 C10 -57.6(3) . . . . ?
O3 C8 C9 C10 -178.52(19) . . . 4_565 ?
C8 C9 C10 O4 -173.8(2) . . . . ?
C8 C9 C10 O4 64.2(3) 4_565 . . . ?
C10 C9 C10 O4 -55.10(15) 4_565 . . . ?
O4 C11 C12 C13 177.6(3) . . . . ?
C16 C11 C12 C13 -8.4(5) . . . . ?
C11 C12 C13 C14 8.4(5) . . . . ?
C12 C13 C14 C15 -2.9(5) . . . . ?
C12 C13 C14 C17 177.5(3) . . . . ?
C13 C14 C15 C16 -2.6(5) . . . . ?
C17 C14 C15 C16 177.1(3) . . . . ?
C14 C15 C16 C11 2.5(5) . . . . ?
C12 C11 C16 C15 3.0(5) . . . . ?
O4 C11 C16 C15 176.3(3) . . . . ?
C13 C14 C17 O6 5.8(4) . . . . ?
C15 C14 C17 O6 -173.9(3) . . . . ?
C13 C14 C17 O5 -174.4(3) . . . . ?
C15 C14 C17 O5 6.0(4) . . . . ?
O7 C20 N1 C19 -163.2(3) . . . . ?
C21 C20 N1 C19 7.3(4) . . . . ?
O7 C20 N1 C18 21.0(4) . . . . ?
C21 C20 N1 C18 -168.5(3) . . . . ?
O2 C1 O1 Cu1 -0.7(4) . . . . ?
C2 C1 O1 Cu1 177.79(17) . . . . ?
O2 Cu1 O1 C1 6.7(5) 5_674 . . . ?
O5 Cu1 O1 C1 88.9(2) 6 . . . ?
O6 Cu1 O1 C1 -80.1(2) 2_674 . . . ?
O1W Cu1 O1 C1 -174.26(19) . . . . ?
Cu1 Cu1 O1 C1 1.30(19) 5_674 . . . ?
O1 C1 O2 Cu1 -0.8(4) . . . 5_674 ?
C2 C1 O2 Cu1 -179.33(17) . . . 5_674 ?
C6 C5 O3 C8 -168.3(2) . . . . ?
C4 C5 O3 C8 12.0(4) . . . . ?
C9 C8 O3 C5 163.6(2) . . . . ?
C12 C11 O4 C10 -168.3(3) . . . . ?
C16 C11 O4 C10 18.0(4) . . . . ?
C9 C10 O4 C11 157.0(2) . . . . ?
O6 C17 O5 Cu1 -2.0(4) . . . 6_655 ?
C14 C17 O5 Cu1 178.15(19) . . . 6_655 ?
O5 C17 O6 Cu1 -0.5(4) . . . 2_676 ?
C14 C17 O6 Cu1 179.39(17) . . . 2_676 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.050