# Supplementary Material (ESI) for Chemical Communications

# This journal is © The Royal Society of Chemistry 2003



data_global



_journal_coden_Cambridge         182



_publ_contact_author_name        'Prof Susumu Kitagawa'

_publ_contact_author_address     

;

Department of Synthetic Chemistry and Biological Chemistry 

Kyoto University 

Yoshida, Sakyo-ku 

Kyoto 

Kyoto 

606-8501 

KAZAKHSTAN

;



_publ_contact_author_phone       81-75-753-5652

_publ_contact_author_fax         81-75-753-4979

_publ_contact_author_email       kitagawa@sbchem.kyoto-u.ac.jp

_publ_requested_journal          'Chem. Commun.'

_publ_requested_coeditor_name    ?

_publ_contact_letter             

;

Dear Sir or Madam:

Please consider this CIF as supplmentary data for a manuscript

submitted to Chem. Commun.



Susumu Kitagawa

;

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



_publ_section_title              

;

A novel three-dimensional coordination polymer constructed

with mixed-valence dimeric copper(I,II) units

;



loop_

_publ_author_name

_publ_author_address

'Tong, Ming-Liang'

;     Department of Synthetic Chemistry and Biological Chemistry

Graduate School of Engineering

Kyoto University 

Yoshida, Sakyo-ku, Kyoto 606-8501

Japan

;

'Li, Li-Jun'

;     Department of Synthetic Chemistry and Biological Chemistry

Graduate School of Engineering

Kyoto University 

Yoshida, Sakyo-ku, Kyoto 606-8501

Japan

;

'Mochizuki, Katsunori'

;     Department of Synthetic Chemistry and Biological Chemistry

Graduate School of Engineering

Kyoto University 

Yoshida, Sakyo-ku, Kyoto 606-8501

Japan

;

'Chang, Ho-Chol'

;     Department of Synthetic Chemistry and Biological Chemistry

Graduate School of Engineering

Kyoto University 

Yoshida, Sakyo-ku, Kyoto 606-8501

Japan

;

'Chen, Xiao-Ming'

;     School of Chemistry and Chemical Engineering

Sun Yat-Sen University 

Guangzhou 510275

P. R. China

;

'Li, Ying'

;     National Laboratory of Applied Organic Chemistry

Institute of Organic Chemistry 

Lanzhou University, Lanzhou 730000

P. R. China

;

'Kitagawa, Susumu'

;     Department of Synthetic Chemistry and Biological Chemistry

Graduate School of Engineering

Kyoto University 

Yoshida, Sakyo-ku, Kyoto 606-8501

Japan

;

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



data_complex_1

_database_code_CSD               197092



_audit_creation_method           SHELXL-97

_chemical_name_systematic        

; 

? 

;

_chemical_name_common            ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C18 H12 Cu2 N3 O6'

_chemical_formula_weight         493.39



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   Pna2(1)



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'



_cell_length_a                   14.148(7)

_cell_length_b                   9.007(5)

_cell_length_c                   14.649(7)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     1866.6(16)

_cell_formula_units_Z            4

_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    ?

_cell_measurement_theta_min      ?

_cell_measurement_theta_max      ?



_exptl_crystal_description       polyhedral

_exptl_crystal_colour            'dark blue'

_exptl_crystal_size_max          0.46

_exptl_crystal_size_mid          0.42

_exptl_crystal_size_min          0.36

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.756

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             988

_exptl_absorpt_coefficient_mu    2.320

_exptl_absorpt_correction_type   ?

_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_T_max  ?



_exptl_special_details           

; 

? 

;



_diffrn_ambient_temperature      298(2)

_diffrn_radiation_wavelength     0.7107

_diffrn_radiation_type           Molybdenum

_diffrn_radiation_source         'Sealed Tube'

_diffrn_radiation_monochromator  'Graphite Monochromator'

_diffrn_radiation_detector       CCD

_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'

_diffrn_measurement_method       dtintegrate.ref

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            16511

_diffrn_reflns_av_R_equivalents  0.0736

_diffrn_reflns_av_sigmaI/netI    0.0465

_diffrn_reflns_limit_h_min       -15

_diffrn_reflns_limit_h_max       19

_diffrn_reflns_limit_k_min       -11

_diffrn_reflns_limit_k_max       11

_diffrn_reflns_limit_l_min       -17

_diffrn_reflns_limit_l_max       18

_diffrn_reflns_theta_min         2.68

_diffrn_reflns_theta_max         29.98

_reflns_number_total             4377

_reflns_number_gt                4165

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'

_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'

_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'

_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 F² against ALL reflections.  The weighted R-factor wR and 

goodness of fit S are based on F², conventional R-factors R are based 

on F, with F set to zero for negative F². The threshold expression of 

F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 

not relevant to the choice of reflections for refinement.  R-factors based 

on F² 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 w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+2.7329P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'

_refine_ls_abs_structure_Flack   0.537(17)

_refine_ls_number_reflns         4377

_refine_ls_number_parameters     262

_refine_ls_number_restraints     1

_refine_ls_R_factor_all          0.0467

_refine_ls_R_factor_gt           0.0446

_refine_ls_wR_factor_ref         0.1144

_refine_ls_wR_factor_gt          0.1130

_refine_ls_goodness_of_fit_ref   1.031

_refine_ls_restrained_S_all      1.031

_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_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group

Cu1 Cu 0.18399(3) 0.07242(4) 0.75765(3) 0.01246(11) Uani 1 d . . .

Cu2 Cu 0.34112(4) 0.13365(6) 0.63011(5) 0.02976(15) Uani 1 d . . .

O1 O 0.2796(2) 0.0683(3) 0.8543(2) 0.0216(6) Uani 1 d . . .

O2 O 0.4036(2) 0.0905(4) 0.7603(3) 0.0305(6) Uani 1 d . . .

O3 O 0.18094(19) 0.2933(3) 0.7559(3) 0.0223(5) Uani 1 d . . .

O4 O 0.2935(3) 0.3367(4) 0.6522(3) 0.0389(10) Uani 1 d . . .

O5 O 0.0959(2) 0.0691(3) 0.6550(2) 0.0209(6) Uani 1 d . . .

O6 O 0.2173(2) 0.0299(5) 0.5616(2) 0.0334(8) Uani 1 d . . .

N1 N 0.5626(2) -0.0494(4) 1.0482(3) 0.0230(7) Uani 1 d . . .

N2 N 0.1993(2) 0.8469(3) 0.7421(3) 0.0214(8) Uani 1 d . . .

N3 N -0.0696(2) -0.0446(4) 0.3646(2) 0.0200(7) Uani 1 d . . .

C1 C 0.3677(3) 0.0700(4) 0.8363(3) 0.0179(7) Uani 1 d . . .

C2 C 0.4329(3) 0.0366(4) 0.9148(3) 0.0192(7) Uani 1 d . . .

C3 C 0.4044(3) -0.0496(5) 0.9880(3) 0.0279(9) Uani 1 d . . .

H3A H 0.3417 -0.0793 0.9937 0.033 Uiso 1 calc R . .

C4 C 0.4708(3) -0.0906(5) 1.0526(3) 0.0272(9) Uani 1 d . . .

H4A H 0.4513 -0.1492 1.1014 0.033 Uiso 1 calc R . .

C5 C 0.5261(3) 0.0825(5) 0.9110(3) 0.0239(8) Uani 1 d . . .

H5A H 0.5469 0.1420 0.8631 0.029 Uiso 1 calc R . .

C6 C 0.5878(3) 0.0395(5) 0.9785(3) 0.0276(9) Uani 1 d . . .

H6A H 0.6498 0.0735 0.9760 0.033 Uiso 1 calc R . .

C7 C 0.2320(3) 0.3754(4) 0.7077(3) 0.0207(8) Uani 1 d . . .

C8 C 0.2193(3) 0.5408(4) 0.7185(3) 0.0215(7) Uani 1 d . . .

C9 C 0.1316(3) 0.6031(4) 0.7395(3) 0.0267(10) Uani 1 d . . .

H9A H 0.0785 0.5433 0.7467 0.032 Uiso 1 calc R . .

C10 C 0.1249(3) 0.7555(4) 0.7492(4) 0.0297(9) Uani 1 d . . .

H10A H 0.0659 0.7965 0.7613 0.036 Uiso 1 calc R . .

C11 C 0.2945(3) 0.6356(5) 0.7067(4) 0.0319(11) Uani 1 d . . .

H11A H 0.3533 0.5980 0.6901 0.038 Uiso 1 calc R . .

C12 C 0.2829(3) 0.7859(5) 0.7193(4) 0.0303(10) Uani 1 d . . .

H12A H 0.3349 0.8478 0.7117 0.036 Uiso 1 calc R . .

C13 C 0.1315(3) 0.0396(5) 0.5785(3) 0.0201(8) Uani 1 d . . .

C14 C 0.0621(3) 0.0095(4) 0.5023(3) 0.0191(7) Uani 1 d . . .

C15 C -0.0332(3) 0.0304(6) 0.5179(3) 0.0277(9) Uani 1 d . . .

H15A H -0.0548 0.0624 0.5746 0.033 Uiso 1 calc R . .

C16 C -0.0964(3) 0.0026(6) 0.4470(3) 0.0311(10) Uani 1 d . . .

H16A H -0.1605 0.0178 0.4575 0.037 Uiso 1 calc R . .

C17 C 0.0907(3) -0.0374(5) 0.4167(3) 0.0245(8) Uani 1 d . . .

H17A H 0.1546 -0.0504 0.4038 0.029 Uiso 1 calc R . .

C18 C 0.0228(3) -0.0647(5) 0.3503(3) 0.0243(8) Uani 1 d . . .

H18A H 0.0425 -0.0984 0.2934 0.029 Uiso 1 calc R . .






_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 O5 1.954(3) . ?

Cu1 O1 1.958(3) . ?

Cu1 O3 1.990(3) . ?

Cu1 N2 2.055(3) 1_545 ?

Cu1 N3 2.266(3) 2 ?

Cu1 Cu2 2.9558(13) . ?

Cu2 N1 1.968(4) 2_654 ?

Cu2 O4 1.975(3) . ?

Cu2 O2 2.138(4) . ?

Cu2 O6 2.224(3) . ?

O1 C1 1.274(5) . ?

O2 C1 1.238(6) . ?

O3 C7 1.252(5) . ?

O4 C7 1.241(5) . ?

O5 C13 1.257(5) . ?

O6 C13 1.242(5) . ?

N1 C6 1.345(5) . ?

N1 C4 1.352(6) . ?

N1 Cu2 1.968(4) 2_655 ?

N2 C10 1.340(5) . ?

N2 C12 1.347(5) . ?

N2 Cu1 2.055(3) 1_565 ?

N3 C16 1.333(6) . ?

N3 C18 1.337(5) . ?

N3 Cu1 2.266(3) 2_554 ?

C1 C2 1.505(5) . ?

C2 C5 1.383(5) . ?

C2 C3 1.384(6) . ?

C3 C4 1.384(6) . ?

C3 H3A 0.9300 . ?

C4 H4A 0.9300 . ?

C5 C6 1.375(6) . ?

C5 H5A 0.9300 . ?

C6 H6A 0.9300 . ?

C7 C8 1.509(5) . ?

C8 C11 1.375(6) . ?

C8 C9 1.397(5) . ?

C9 C10 1.383(5) . ?

C9 H9A 0.9300 . ?

C10 H10A 0.9300 . ?

C11 C12 1.376(6) . ?

C11 H11A 0.9300 . ?

C12 H12A 0.9300 . ?

C13 C14 1.512(5) . ?

C14 C15 1.381(6) . ?

C14 C17 1.383(6) . ?

C15 C16 1.394(6) . ?

C15 H15A 0.9300 . ?

C16 H16A 0.9300 . ?

C17 C18 1.389(6) . ?

C17 H17A 0.9300 . ?

C18 H18A 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

O5 Cu1 O1 175.51(13) . . ?

O5 Cu1 O3 89.54(14) . . ?

O1 Cu1 O3 92.47(14) . . ?

O5 Cu1 N2 88.08(14) . 1_545 ?

O1 Cu1 N2 89.35(14) . 1_545 ?

O3 Cu1 N2 171.42(15) . 1_545 ?

O5 Cu1 N3 94.30(13) . 2 ?

O1 Cu1 N3 89.48(14) . 2 ?

O3 Cu1 N3 95.96(13) . 2 ?

N2 Cu1 N3 92.44(14) 1_545 2 ?

O5 Cu1 Cu2 89.79(10) . . ?

O1 Cu1 Cu2 86.62(10) . . ?

O3 Cu1 Cu2 79.73(9) . . ?

N2 Cu1 Cu2 92.01(10) 1_545 . ?

N3 Cu1 Cu2 174.05(9) 2 . ?

N1 Cu2 O4 133.83(15) 2_654 . ?

N1 Cu2 O2 100.81(15) 2_654 . ?

O4 Cu2 O2 99.41(17) . . ?

N1 Cu2 O6 96.22(15) 2_654 . ?

O4 Cu2 O6 101.20(17) . . ?

O2 Cu2 O6 130.68(14) . . ?

N1 Cu2 Cu1 146.55(12) 2_654 . ?

O4 Cu2 Cu1 79.23(10) . . ?

O2 Cu2 Cu1 73.33(9) . . ?

O6 Cu2 Cu1 67.33(10) . . ?

C1 O1 Cu1 121.8(3) . . ?

C1 O2 Cu2 131.3(3) . . ?

C7 O3 Cu1 125.8(3) . . ?

C7 O4 Cu2 127.3(3) . . ?

C13 O5 Cu1 115.7(3) . . ?

C13 O6 Cu2 130.5(3) . . ?

C6 N1 C4 117.1(4) . . ?

C6 N1 Cu2 120.5(3) . 2_655 ?

C4 N1 Cu2 122.0(3) . 2_655 ?

C10 N2 C12 117.3(3) . . ?

C10 N2 Cu1 121.1(3) . 1_565 ?

C12 N2 Cu1 121.6(3) . 1_565 ?

C16 N3 C18 117.6(4) . . ?

C16 N3 Cu1 117.3(3) . 2_554 ?

C18 N3 Cu1 125.1(3) . 2_554 ?

O2 C1 O1 126.1(4) . . ?

O2 C1 C2 117.7(4) . . ?

O1 C1 C2 116.1(4) . . ?

C5 C2 C3 118.5(4) . . ?

C5 C2 C1 119.6(4) . . ?

C3 C2 C1 121.7(4) . . ?

C4 C3 C2 118.8(4) . . ?

C4 C3 H3A 120.6 . . ?

C2 C3 H3A 120.6 . . ?

N1 C4 C3 123.1(4) . . ?

N1 C4 H4A 118.5 . . ?

C3 C4 H4A 118.5 . . ?

C6 C5 C2 119.5(4) . . ?

C6 C5 H5A 120.3 . . ?

C2 C5 H5A 120.3 . . ?

N1 C6 C5 123.0(4) . . ?

N1 C6 H6A 118.5 . . ?

C5 C6 H6A 118.5 . . ?

O4 C7 O3 127.5(4) . . ?

O4 C7 C8 115.4(4) . . ?

O3 C7 C8 117.1(4) . . ?

C11 C8 C9 117.7(4) . . ?

C11 C8 C7 120.5(4) . . ?

C9 C8 C7 121.7(4) . . ?

C10 C9 C8 118.8(4) . . ?

C10 C9 H9A 120.6 . . ?

C8 C9 H9A 120.6 . . ?

N2 C10 C9 123.3(4) . . ?

N2 C10 H10A 118.4 . . ?

C9 C10 H10A 118.4 . . ?

C8 C11 C12 120.1(4) . . ?

C8 C11 H11A 119.9 . . ?

C12 C11 H11A 119.9 . . ?

N2 C12 C11 122.6(4) . . ?

N2 C12 H12A 118.7 . . ?

C11 C12 H12A 118.7 . . ?

O6 C13 O5 125.8(4) . . ?

O6 C13 C14 118.3(4) . . ?

O5 C13 C14 115.9(3) . . ?

C15 C14 C17 118.6(4) . . ?

C15 C14 C13 119.1(4) . . ?

C17 C14 C13 122.3(4) . . ?

C14 C15 C16 118.5(4) . . ?

C14 C15 H15A 120.7 . . ?

C16 C15 H15A 120.7 . . ?

N3 C16 C15 123.4(4) . . ?

N3 C16 H16A 118.3 . . ?

C15 C16 H16A 118.3 . . ?

C14 C17 C18 119.1(4) . . ?

C14 C17 H17A 120.5 . . ?

C18 C17 H17A 120.5 . . ?

N3 C18 C17 122.8(4) . . ?

N3 C18 H18A 118.6 . . ?

C17 C18 H18A 118.6 . . ?



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

O5 Cu1 Cu2 N1 -86.8(2) . . . 2_654 ?

O1 Cu1 Cu2 N1 90.5(2) . . . 2_654 ?

O3 Cu1 Cu2 N1 -176.4(2) . . . 2_654 ?

N2 Cu1 Cu2 N1 1.2(2) 1_545 . . 2_654 ?

N3 Cu1 Cu2 N1 139.6(9) 2 . . 2_654 ?

O5 Cu1 Cu2 O4 85.45(16) . . . . ?

O1 Cu1 Cu2 O4 -97.25(16) . . . . ?

O3 Cu1 Cu2 O4 -4.12(17) . . . . ?

N2 Cu1 Cu2 O4 173.52(18) 1_545 . . . ?

N3 Cu1 Cu2 O4 -48.1(9) 2 . . . ?

O5 Cu1 Cu2 O2 -171.22(13) . . . . ?

O1 Cu1 Cu2 O2 6.08(13) . . . . ?

O3 Cu1 Cu2 O2 99.21(15) . . . . ?

N2 Cu1 Cu2 O2 -83.15(15) 1_545 . . . ?

N3 Cu1 Cu2 O2 55.3(9) 2 . . . ?

O5 Cu1 Cu2 O6 -21.63(15) . . . . ?

O1 Cu1 Cu2 O6 155.67(15) . . . . ?

O3 Cu1 Cu2 O6 -111.20(16) . . . . ?

N2 Cu1 Cu2 O6 66.44(15) 1_545 . . . ?

N3 Cu1 Cu2 O6 -155.1(9) 2 . . . ?

O5 Cu1 O1 C1 27.6(18) . . . . ?

O3 Cu1 O1 C1 -88.9(3) . . . . ?

N2 Cu1 O1 C1 82.7(3) 1_545 . . . ?

N3 Cu1 O1 C1 175.2(3) 2 . . . ?

Cu2 Cu1 O1 C1 -9.3(3) . . . . ?

N1 Cu2 O2 C1 -152.0(4) 2_654 . . . ?

O4 Cu2 O2 C1 69.7(4) . . . . ?

O6 Cu2 O2 C1 -44.0(5) . . . . ?

Cu1 Cu2 O2 C1 -5.9(4) . . . . ?

O5 Cu1 O3 C7 -86.3(4) . . . . ?

O1 Cu1 O3 C7 89.7(4) . . . . ?

N2 Cu1 O3 C7 -12.5(12) 1_545 . . . ?

N3 Cu1 O3 C7 179.4(4) 2 . . . ?

Cu2 Cu1 O3 C7 3.5(4) . . . . ?

N1 Cu2 O4 C7 -179.1(4) 2_654 . . . ?

O2 Cu2 O4 C7 -64.1(5) . . . . ?

O6 Cu2 O4 C7 70.9(5) . . . . ?

Cu1 Cu2 O4 C7 6.8(4) . . . . ?

O1 Cu1 O5 C13 -13.0(18) . . . . ?

O3 Cu1 O5 C13 103.6(3) . . . . ?

N2 Cu1 O5 C13 -68.2(3) 1_545 . . . ?

N3 Cu1 O5 C13 -160.5(3) 2 . . . ?

Cu2 Cu1 O5 C13 23.9(3) . . . . ?

N1 Cu2 O6 C13 -178.7(4) 2_654 . . . ?

O4 Cu2 O6 C13 -41.7(4) . . . . ?

O2 Cu2 O6 C13 71.3(5) . . . . ?

Cu1 Cu2 O6 C13 31.5(4) . . . . ?

Cu2 O2 C1 O1 1.0(6) . . . . ?

Cu2 O2 C1 C2 177.9(3) . . . . ?

Cu1 O1 C1 O2 8.4(6) . . . . ?

Cu1 O1 C1 C2 -168.5(3) . . . . ?

O2 C1 C2 C5 24.1(6) . . . . ?

O1 C1 C2 C5 -158.7(4) . . . . ?

O2 C1 C2 C3 -150.6(4) . . . . ?

O1 C1 C2 C3 26.6(6) . . . . ?

C5 C2 C3 C4 -2.2(7) . . . . ?

C1 C2 C3 C4 172.6(4) . . . . ?

C6 N1 C4 C3 2.2(7) . . . . ?

Cu2 N1 C4 C3 -170.5(4) 2_655 . . . ?

C2 C3 C4 N1 0.6(8) . . . . ?

C3 C2 C5 C6 1.2(7) . . . . ?

C1 C2 C5 C6 -173.7(4) . . . . ?

C4 N1 C6 C5 -3.4(7) . . . . ?

Cu2 N1 C6 C5 169.5(4) 2_655 . . . ?

C2 C5 C6 N1 1.8(7) . . . . ?

Cu2 O4 C7 O3 -6.9(8) . . . . ?

Cu2 O4 C7 C8 172.1(3) . . . . ?

Cu1 O3 C7 O4 0.2(7) . . . . ?

Cu1 O3 C7 C8 -178.8(3) . . . . ?

O4 C7 C8 C11 -30.7(7) . . . . ?

O3 C7 C8 C11 148.4(5) . . . . ?

O4 C7 C8 C9 148.4(5) . . . . ?

O3 C7 C8 C9 -32.5(6) . . . . ?

C11 C8 C9 C10 -1.4(7) . . . . ?

C7 C8 C9 C10 179.4(4) . . . . ?

C12 N2 C10 C9 3.8(8) . . . . ?

Cu1 N2 C10 C9 -179.9(4) 1_565 . . . ?

C8 C9 C10 N2 -1.9(8) . . . . ?

C9 C8 C11 C12 2.7(8) . . . . ?

C7 C8 C11 C12 -178.1(5) . . . . ?

C10 N2 C12 C11 -2.4(8) . . . . ?

Cu1 N2 C12 C11 -178.7(4) 1_565 . . . ?

C8 C11 C12 N2 -0.9(9) . . . . ?

Cu2 O6 C13 O5 -25.7(7) . . . . ?

Cu2 O6 C13 C14 156.1(3) . . . . ?

Cu1 O5 C13 O6 -8.8(6) . . . . ?

Cu1 O5 C13 C14 169.3(3) . . . . ?

O6 C13 C14 C15 -175.2(4) . . . . ?

O5 C13 C14 C15 6.5(6) . . . . ?

O6 C13 C14 C17 4.2(6) . . . . ?

O5 C13 C14 C17 -174.1(4) . . . . ?

C17 C14 C15 C16 0.4(7) . . . . ?

C13 C14 C15 C16 179.8(4) . . . . ?

C18 N3 C16 C15 -0.6(7) . . . . ?

Cu1 N3 C16 C15 -177.3(4) 2_554 . . . ?

C14 C15 C16 N3 0.6(8) . . . . ?

C15 C14 C17 C18 -1.4(7) . . . . ?

C13 C14 C17 C18 179.2(4) . . . . ?

C16 N3 C18 C17 -0.5(7) . . . . ?

Cu1 N3 C18 C17 175.9(3) 2_554 . . . ?

C14 C17 C18 N3 1.5(7) . . . . ?



_diffrn_measured_fraction_theta_max 0.853

_diffrn_reflns_theta_full        29.98

_diffrn_measured_fraction_theta_full 0.853

_refine_diff_density_max         0.846

_refine_diff_density_min         -0.948

_refine_diff_density_rms         0.098



#_eof

#End of Crystallographic Information File







