# 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
'Jing-Yun Wu'
'Sheng-Ming Huang'

_publ_contact_author_name        'Jing-Yun Wu'
_publ_contact_author_email       JYUNWU@NCNU.EDU.TW

_publ_section_title              
;
Hydro(solvo)thermal synthesis of homochiral
metal-camphorate coordination polymers
;

# Attachment 'SI-cpd_1.cif'

data_i9506
_database_code_depnum_ccdc_archive 'CCDC 761491'
#TrackingRef 'SI-cpd_1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H14 Co O4'
_chemical_formula_weight         257.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   6.7699(4)
_cell_length_b                   12.5368(7)
_cell_length_c                   12.7550(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.120(4)
_cell_angle_gamma                90.00
_cell_volume                     1049.85(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_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            6574
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3044
_reflns_number_gt                1859
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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^)+(0.0503P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_number_reflns         3044
_refine_ls_number_parameters     277
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_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
Co1 Co 0.29093(18) 0.06718(9) 0.24110(9) 0.0352(4) Uani 1 1 d . . .
Co2 Co -0.20214(18) -0.02155(8) 0.24587(10) 0.0364(4) Uani 1 1 d . . .
O1 O -0.2883(9) 0.5105(5) -0.0977(5) 0.0435(18) Uani 1 1 d . . .
O2 O -0.5822(9) 0.4227(5) -0.1297(5) 0.0478(19) Uani 1 1 d . . .
O3 O 0.1689(11) 0.2139(6) 0.2267(5) 0.056(2) Uani 1 1 d . . .
O4 O -0.0640(10) 0.0943(5) 0.1839(5) 0.0470(19) Uani 1 1 d . . .
O5 O 0.2727(10) -0.0546(5) 0.3353(5) 0.0470(19) Uani 1 1 d . . .
O6 O -0.0126(10) -0.1442(5) 0.2653(5) 0.0414(17) Uani 1 1 d . . .
O7 O 0.4173(9) -0.3997(5) 0.6909(5) 0.0411(18) Uani 1 1 d . . .
O8 O 0.1658(10) -0.4892(6) 0.5949(5) 0.051(2) Uani 1 1 d . . .
C1 C -0.3646(14) 0.4083(8) 0.0456(7) 0.039(3) Uani 1 1 d . . .
C2 C -0.2745(16) 0.2914(8) 0.0505(8) 0.044(3) Uani 1 1 d . . .
C3 C -0.1734(14) 0.2777(8) 0.1728(7) 0.041(3) Uani 1 1 d . . .
H3 H -0.2807 0.2589 0.2090 0.049 Uiso 1 1 calc R . .
C4 C -0.0935(16) 0.3874(8) 0.2126(8) 0.053(3) Uani 1 1 d . . .
H4A H 0.0541 0.3884 0.2280 0.064 Uiso 1 1 calc R . .
H4B H -0.1343 0.4054 0.2782 0.064 Uiso 1 1 calc R . .
C5 C -0.1844(14) 0.4681(8) 0.1221(7) 0.052(3) Uani 1 1 d . . .
H5A H -0.0835 0.4890 0.0836 0.062 Uiso 1 1 calc R . .
H5B H -0.2324 0.5314 0.1520 0.062 Uiso 1 1 calc R . .
C6 C -0.4126(15) 0.4507(7) -0.0689(7) 0.037(3) Uani 1 1 d . . .
C7 C -0.0161(17) 0.1917(8) 0.1965(7) 0.041(3) Uani 1 1 d . . .
C8 C -0.5544(17) 0.4111(10) 0.0914(9) 0.084(4) Uani 1 1 d . . .
H8A H -0.5891 0.4838 0.1024 0.126 Uiso 1 1 calc R . .
H8B H -0.5268 0.3737 0.1591 0.126 Uiso 1 1 calc R . .
H8C H -0.6661 0.3774 0.0414 0.126 Uiso 1 1 calc R . .
C9 C -0.4435(17) 0.2079(9) 0.0139(8) 0.075(4) Uani 1 1 d . . .
H9A H -0.5354 0.2108 0.0604 0.113 Uiso 1 1 calc R . .
H9B H -0.3839 0.1381 0.0175 0.113 Uiso 1 1 calc R . .
H9C H -0.5167 0.2227 -0.0591 0.113 Uiso 1 1 calc R . .
C10 C -0.1218(16) 0.2792(9) -0.0177(8) 0.059(4) Uani 1 1 d . . .
H10A H -0.1863 0.2953 -0.0917 0.089 Uiso 1 1 calc R . .
H10B H -0.0722 0.2072 -0.0126 0.089 Uiso 1 1 calc R . .
H10C H -0.0100 0.3272 0.0078 0.089 Uiso 1 1 calc R . .
C11 C 0.2812(14) -0.2439(8) 0.3589(7) 0.036(2) Uani 1 1 d . . .
C12 C 0.283(2) -0.2593(9) 0.4805(8) 0.065(4) Uani 1 1 d . . .
C13 C 0.3509(14) -0.3796(7) 0.4974(7) 0.040(3) Uani 1 1 d . . .
H13 H 0.4982 -0.3829 0.5046 0.047 Uiso 1 1 calc R . .
C14 C 0.247(2) -0.4370(12) 0.3946(8) 0.103(5) Uani 1 1 d . . .
H14A H 0.1334 -0.4791 0.4051 0.124 Uiso 1 1 calc R . .
H14B H 0.3421 -0.4838 0.3710 0.124 Uiso 1 1 calc R . .
C15 C 0.171(2) -0.3452(10) 0.3090(8) 0.080(4) Uani 1 1 d . . .
H15A H 0.2051 -0.3617 0.2412 0.096 Uiso 1 1 calc R . .
H15B H 0.0248 -0.3364 0.2956 0.096 Uiso 1 1 calc R . .
C16 C 0.1682(17) -0.1399(9) 0.3166(7) 0.037(3) Uani 1 1 d . . .
C17 C 0.3079(15) -0.4260(9) 0.5982(7) 0.039(3) Uani 1 1 d . . .
C18 C 0.4984(17) -0.2406(11) 0.3465(11) 0.090(5) Uani 1 1 d . . .
H18A H 0.4974 -0.2256 0.2726 0.135 Uiso 1 1 calc R . .
H18B H 0.5625 -0.3083 0.3670 0.135 Uiso 1 1 calc R . .
H18C H 0.5726 -0.1857 0.3922 0.135 Uiso 1 1 calc R . .
C19 C 0.446(2) -0.1868(11) 0.5570(9) 0.107(6) Uani 1 1 d . . .
H19A H 0.4195 -0.1134 0.5369 0.161 Uiso 1 1 calc R . .
H19B H 0.5793 -0.2060 0.5503 0.161 Uiso 1 1 calc R . .
H19C H 0.4375 -0.1966 0.6304 0.161 Uiso 1 1 calc R . .
C20 C 0.0870(15) -0.2369(9) 0.5093(9) 0.063(4) Uani 1 1 d . . .
H20A H 0.1027 -0.2492 0.5852 0.095 Uiso 1 1 calc R . .
H20B H -0.0169 -0.2832 0.4687 0.095 Uiso 1 1 calc R . .
H20C H 0.0487 -0.1640 0.4926 0.095 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
Co1 0.0312(8) 0.0348(10) 0.0363(8) 0.0012(7) 0.0020(6) 0.0002(8)
Co2 0.0311(8) 0.0358(11) 0.0378(8) -0.0008(8) -0.0006(7) 0.0000(8)
O1 0.032(4) 0.046(5) 0.050(4) 0.005(3) 0.006(3) -0.004(3)
O2 0.036(4) 0.053(5) 0.048(4) 0.007(3) -0.002(3) -0.008(3)
O3 0.040(5) 0.061(6) 0.058(5) -0.003(4) -0.004(4) 0.011(4)
O4 0.063(5) 0.025(5) 0.055(4) 0.007(3) 0.018(4) 0.013(3)
O5 0.052(4) 0.046(5) 0.036(4) 0.005(3) -0.003(3) -0.001(4)
O6 0.034(4) 0.038(4) 0.044(4) -0.002(3) -0.005(3) 0.008(3)
O7 0.043(4) 0.037(5) 0.037(4) 0.001(3) -0.002(3) 0.012(3)
O8 0.059(5) 0.048(5) 0.043(4) 0.011(3) 0.005(3) -0.013(4)
C1 0.034(6) 0.047(7) 0.038(6) 0.011(5) 0.011(5) 0.009(5)
C2 0.049(7) 0.024(7) 0.048(7) 0.005(5) -0.010(6) -0.002(5)
C3 0.044(7) 0.036(7) 0.039(6) 0.006(5) 0.002(5) 0.007(5)
C4 0.061(7) 0.042(8) 0.051(6) -0.002(5) 0.006(6) 0.007(6)
C5 0.067(7) 0.036(7) 0.047(6) 0.004(5) 0.000(5) -0.002(6)
C6 0.041(7) 0.030(7) 0.035(6) -0.001(4) 0.003(5) -0.003(5)
C7 0.058(8) 0.030(8) 0.034(6) 0.012(5) 0.008(5) -0.001(6)
C8 0.065(8) 0.123(12) 0.074(8) 0.024(8) 0.037(7) 0.035(8)
C9 0.076(10) 0.065(10) 0.065(8) 0.024(7) -0.022(7) -0.019(7)
C10 0.075(9) 0.075(10) 0.032(7) 0.008(6) 0.022(7) 0.017(7)
C11 0.036(6) 0.036(7) 0.034(6) 0.008(4) 0.002(5) 0.008(5)
C12 0.099(11) 0.047(9) 0.050(8) 0.013(6) 0.022(7) 0.007(8)
C13 0.046(7) 0.029(6) 0.041(6) 0.003(4) 0.007(5) 0.001(5)
C14 0.203(15) 0.054(9) 0.050(7) -0.018(7) 0.027(8) -0.033(10)
C15 0.111(11) 0.072(11) 0.053(7) 0.008(7) 0.013(7) 0.011(8)
C16 0.048(7) 0.041(8) 0.029(5) 0.006(5) 0.022(5) -0.004(6)
C17 0.052(7) 0.017(6) 0.041(6) 0.002(5) -0.003(5) 0.012(6)
C18 0.066(9) 0.070(10) 0.139(13) 0.042(8) 0.035(8) 0.028(8)
C19 0.141(14) 0.107(14) 0.055(8) 0.008(8) -0.012(9) -0.074(11)
C20 0.060(8) 0.061(10) 0.071(9) 0.009(7) 0.022(7) 0.035(7)

_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
Co1 O1 1.959(7) 2_545 ?
Co1 O5 1.965(6) . ?
Co1 O7 1.997(6) 2_656 ?
Co1 O3 2.006(7) . ?
Co1 O4 2.359(6) . ?
Co2 O2 1.939(6) 2_445 ?
Co2 O6 1.979(6) . ?
Co2 O4 1.992(7) . ?
Co2 O8 2.026(6) 2_556 ?
Co2 O7 2.383(6) 2_556 ?
O1 C6 1.247(10) . ?
O1 Co1 1.959(7) 2 ?
O2 C6 1.269(10) . ?
O2 Co2 1.939(6) 2_455 ?
O3 C7 1.249(11) . ?
O4 C7 1.263(11) . ?
O5 C16 1.272(11) . ?
O6 C16 1.241(10) . ?
O7 C17 1.276(10) . ?
O7 Co1 1.997(6) 2_646 ?
O7 Co2 2.383(6) 2_546 ?
O8 C17 1.240(11) . ?
O8 Co2 2.026(6) 2_546 ?
C1 C6 1.513(11) . ?
C1 C8 1.537(12) . ?
C1 C5 1.556(12) . ?
C1 C2 1.583(13) . ?
C2 C10 1.512(13) . ?
C2 C9 1.537(14) . ?
C2 C3 1.553(12) . ?
C3 C7 1.494(13) . ?
C3 C4 1.519(13) . ?
C4 C5 1.545(12) . ?
C11 C18 1.517(13) . ?
C11 C15 1.530(15) . ?
C11 C16 1.540(13) . ?
C11 C12 1.560(14) . ?
C12 C20 1.486(15) . ?
C12 C19 1.571(15) . ?
C12 C13 1.577(14) . ?
C13 C17 1.503(12) . ?
C13 C14 1.510(13) . ?
C14 C15 1.583(17) . ?

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 Co1 O5 107.5(3) 2_545 . ?
O1 Co1 O7 105.3(2) 2_545 2_656 ?
O5 Co1 O7 95.7(3) . 2_656 ?
O1 Co1 O3 109.7(3) 2_545 . ?
O5 Co1 O3 133.0(3) . . ?
O7 Co1 O3 101.0(3) 2_656 . ?
O1 Co1 O4 89.3(2) 2_545 . ?
O5 Co1 O4 95.1(3) . . ?
O7 Co1 O4 158.3(3) 2_656 . ?
O3 Co1 O4 58.3(3) . . ?
O2 Co2 O6 99.2(3) 2_445 . ?
O2 Co2 O4 107.4(3) 2_445 . ?
O6 Co2 O4 105.3(3) . . ?
O2 Co2 O8 136.3(3) 2_445 2_556 ?
O6 Co2 O8 96.5(3) . 2_556 ?
O4 Co2 O8 107.3(3) . 2_556 ?
O2 Co2 O7 94.6(2) 2_445 2_556 ?
O6 Co2 O7 152.5(2) . 2_556 ?
O4 Co2 O7 93.0(2) . 2_556 ?
O8 Co2 O7 57.8(2) 2_556 2_556 ?
C6 O1 Co1 129.8(6) . 2 ?
C6 O2 Co2 140.2(6) . 2_455 ?
C7 O3 Co1 100.6(7) . . ?
C7 O4 Co2 141.7(7) . . ?
C7 O4 Co1 83.7(6) . . ?
Co2 O4 Co1 108.3(3) . . ?
C16 O5 Co1 130.9(6) . . ?
C16 O6 Co2 124.0(6) . . ?
C17 O7 Co1 129.6(6) . 2_646 ?
C17 O7 Co2 83.3(6) . 2_546 ?
Co1 O7 Co2 110.0(3) 2_646 2_546 ?
C17 O8 Co2 101.0(6) . 2_546 ?
C6 C1 C8 110.9(8) . . ?
C6 C1 C5 112.8(8) . . ?
C8 C1 C5 110.6(8) . . ?
C6 C1 C2 110.7(8) . . ?
C8 C1 C2 110.8(9) . . ?
C5 C1 C2 100.7(7) . . ?
C10 C2 C9 108.6(10) . . ?
C10 C2 C3 111.8(9) . . ?
C9 C2 C3 110.0(9) . . ?
C10 C2 C1 112.5(8) . . ?
C9 C2 C1 111.6(8) . . ?
C3 C2 C1 102.3(8) . . ?
C7 C3 C4 114.1(8) . . ?
C7 C3 C2 113.7(8) . . ?
C4 C3 C2 105.6(8) . . ?
C3 C4 C5 107.4(8) . . ?
C4 C5 C1 105.2(8) . . ?
O1 C6 O2 124.2(8) . . ?
O1 C6 C1 119.6(8) . . ?
O2 C6 C1 116.2(9) . . ?
O3 C7 O4 117.5(9) . . ?
O3 C7 C3 120.9(9) . . ?
O4 C7 C3 121.6(10) . . ?
C18 C11 C15 111.4(9) . . ?
C18 C11 C16 110.6(8) . . ?
C15 C11 C16 114.0(8) . . ?
C18 C11 C12 109.6(9) . . ?
C15 C11 C12 101.3(8) . . ?
C16 C11 C12 109.6(8) . . ?
C20 C12 C11 115.6(9) . . ?
C20 C12 C19 105.7(9) . . ?
C11 C12 C19 112.3(10) . . ?
C20 C12 C13 113.3(10) . . ?
C11 C12 C13 100.7(8) . . ?
C19 C12 C13 109.4(10) . . ?
C17 C13 C14 114.4(9) . . ?
C17 C13 C12 112.0(8) . . ?
C14 C13 C12 106.2(9) . . ?
C13 C14 C15 104.8(10) . . ?
C11 C15 C14 105.9(9) . . ?
O6 C16 O5 124.5(9) . . ?
O6 C16 C11 119.3(9) . . ?
O5 C16 C11 116.1(9) . . ?
O8 C17 O7 117.8(9) . . ?
O8 C17 C13 121.9(8) . . ?
O7 C17 C13 120.3(10) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.093

# Attachment 'SI-cpd_2.cif'

data_i11111
_database_code_depnum_ccdc_archive 'CCDC 761492'
#TrackingRef 'SI-cpd_2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H60 Cu2 O16'
_chemical_formula_weight         923.96

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   13.3610(7)
_cell_length_b                   13.0991(6)
_cell_length_c                   13.3610(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.375(1)
_cell_angle_gamma                90.00
_cell_volume                     2094.99(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4875
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      24.77

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6336
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Bruker SADABS, 1996'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_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            15488
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.1429
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.20
_reflns_number_total             5362
_reflns_number_gt                3874
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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^)+(0.0555P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_number_reflns         5362
_refine_ls_number_parameters     535
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          1.487
_refine_ls_shift/su_mean         0.003

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 0.28363(9) 0.42489(6) 1.09707(8) 0.0166(3) Uani 1 1 d . . .
Cu2 Cu 0.20719(9) 0.45009(5) 0.88600(8) 0.0168(3) Uani 1 1 d . . .
O1 O 0.2994(5) 0.2841(5) 1.0612(5) 0.0213(15) Uani 1 1 d . . .
O2 O 0.2473(6) 0.3076(5) 0.8784(5) 0.0240(16) Uani 1 1 d . . .
O3 O 0.4325(5) 0.4548(5) 1.1039(4) 0.0189(13) Uani 1 1 d . . .
O4 O 0.3578(5) 0.4929(5) 0.9200(5) 0.0231(15) Uani 1 1 d . . .
O5 O 0.1265(5) 0.3989(5) 1.0584(4) 0.0171(14) Uani 1 1 d . . .
O6 O 0.0595(5) 0.4053(5) 0.8734(5) 0.0229(15) Uani 1 1 d . . .
O7 O 0.2611(6) 0.5680(5) 1.1098(5) 0.0214(15) Uani 1 1 d . . .
O8 O 0.1743(5) 0.5883(5) 0.9224(5) 0.0201(15) Uani 1 1 d . . .
O9 O 0.3549(6) -0.0171(5) 1.4753(5) 0.0318(17) Uani 1 1 d . . .
O10 O 0.2933(6) 0.0790(5) 1.5744(6) 0.0409(19) Uani 1 1 d . . .
H101 H 0.2581 0.0291 1.5540 0.061 Uiso 1 1 d R . .
O11 O 0.3600(6) 0.3901(4) 1.2748(5) 0.0195(14) Uani 1 1 d . . .
O12 O 0.5273(5) 0.3465(6) 1.2979(5) 0.0271(17) Uani 1 1 d . . .
H102 H 0.5197 0.3967 1.2536 0.041 Uiso 1 1 d R . .
O13 O 0.1600(6) 0.9296(5) 0.5645(5) 0.0402(16) Uani 1 1 d . . .
O14 O 0.2167(6) 0.8330(5) 0.4601(5) 0.0375(18) Uani 1 1 d . . .
H103 H 0.2590 0.8846 0.4555 0.056 Uiso 1 1 d R . .
O15 O 0.1355(6) 0.4961(5) 0.7112(5) 0.0243(16) Uani 1 1 d . . .
O16 O -0.0385(5) 0.5290(6) 0.6909(5) 0.0284(18) Uani 1 1 d . . .
H104 H -0.0156 0.5042 0.7606 0.043 Uiso 1 1 d R . .
C1 C 0.3107(7) 0.1417(7) 0.9540(7) 0.018(2) Uani 1 1 d . . .
C2 C 0.5717(9) 0.6349(9) 1.0419(10) 0.038(3) Uani 1 1 d . . .
C3 C 0.5540(7) 0.5162(8) 1.0279(7) 0.021(2) Uani 1 1 d . . .
H3 H 0.6106 0.4836 1.0954 0.025 Uiso 1 1 calc R . .
C4 C 0.5765(10) 0.4853(13) 0.9307(9) 0.060(4) Uani 1 1 d . . .
H4A H 0.5099 0.4890 0.8600 0.072 Uiso 1 1 calc R . .
H4B H 0.6090 0.4176 0.9405 0.072 Uiso 1 1 calc R . .
C5 C 0.3339(10) 0.0744(10) 1.0573(11) 0.052(3) Uani 1 1 d . . .
H5A H 0.2647 0.0436 1.0494 0.063 Uiso 1 1 calc R . .
H5B H 0.3632 0.1164 1.1241 0.063 Uiso 1 1 calc R . .
C6 C 0.2835(8) 0.2560(8) 0.9622(8) 0.023(2) Uani 1 1 d . . .
C7 C 0.4395(8) 0.4870(7) 1.0176(7) 0.017(2) Uani 1 1 d . . .
C8 C 0.2364(11) 0.0965(7) 0.8430(8) 0.064(4) Uani 1 1 d . . .
H8A H 0.2172 0.1479 0.7862 0.096 Uiso 1 1 calc R . .
H8B H 0.1696 0.0711 0.8443 0.096 Uiso 1 1 calc R . .
H8C H 0.2745 0.0415 0.8271 0.096 Uiso 1 1 calc R . .
C9 C 0.5653(14) 0.6742(11) 1.1414(16) 0.105(8) Uani 1 1 d . . .
H9A H 0.4885 0.6846 1.1253 0.158 Uiso 1 1 calc R . .
H9B H 0.6047 0.7379 1.1630 0.158 Uiso 1 1 calc R . .
H9C H 0.5986 0.6260 1.2013 0.158 Uiso 1 1 calc R . .
C10 C 0.4836(11) 0.6878(15) 0.9364(19) 0.181(14) Uani 1 1 d . . .
H10A H 0.4156 0.6960 0.9433 0.271 Uiso 1 1 calc R . .
H10B H 0.4696 0.6467 0.8720 0.271 Uiso 1 1 calc R . .
H10C H 0.5109 0.7535 0.9282 0.271 Uiso 1 1 calc R . .
C11 C -0.0648(7) 0.3618(7) 0.9505(7) 0.015(2) Uani 1 1 d . . .
C12 C 0.0790(14) 0.7448(12) 1.0429(17) 0.089(6) Uani 1 1 d . . .
C13 C 0.1839(8) 0.7313(7) 1.0364(7) 0.017(2) Uani 1 1 d . . .
H13 H 0.2432 0.7532 1.1085 0.020 Uiso 1 1 calc R . .
C14 C 0.1875(18) 0.8011(10) 0.9517(13) 0.112(8) Uani 1 1 d . . .
H14A H 0.1707 0.7667 0.8817 0.134 Uiso 1 1 calc R . .
H14B H 0.2583 0.8366 0.9779 0.134 Uiso 1 1 calc R . .
C15 C 0.0765(14) 0.8833(10) 0.9420(13) 0.070(5) Uani 1 1 d . . .
H15A H 0.0954 0.9543 0.9385 0.084 Uiso 1 1 calc R . .
H15B H 0.0078 0.8674 0.8763 0.084 Uiso 1 1 calc R . .
C16 C 0.0484(9) 0.3921(7) 0.9636(8) 0.025(2) Uani 1 1 d . . .
C17 C 0.2094(8) 0.6226(8) 1.0197(7) 0.017(2) Uani 1 1 d . . .
C18 C -0.1599(8) 0.3934(11) 0.8452(8) 0.061(4) Uani 1 1 d . . .
H18A H -0.1749 0.4646 0.8490 0.092 Uiso 1 1 calc R . .
H18B H -0.2247 0.3541 0.8341 0.092 Uiso 1 1 calc R . .
H18C H -0.1420 0.3819 0.7840 0.092 Uiso 1 1 calc R . .
C19 C 0.1090(15) 0.7019(13) 1.1800(12) 0.093(6) Uani 1 1 d . . .
H19A H 0.0419 0.7029 1.1894 0.139 Uiso 1 1 calc R . .
H19B H 0.1636 0.7461 1.2341 0.139 Uiso 1 1 calc R . .
H19C H 0.1378 0.6335 1.1902 0.139 Uiso 1 1 calc R . .
C20 C -0.0138(10) 0.6852(7) 0.9776(13) 0.061(4) Uani 1 1 d . . .
H20A H -0.0476 0.7108 0.9024 0.092 Uiso 1 1 calc R . .
H20B H -0.0668 0.6880 1.0078 0.092 Uiso 1 1 calc R . .
H20C H 0.0094 0.6158 0.9776 0.092 Uiso 1 1 calc R . .
C21 C 0.4283(7) 0.1508(6) 1.5236(7) 0.021(2) Uani 1 1 d . . .
C22 C 0.4180(8) 0.1789(6) 1.4065(7) 0.0209(19) Uani 1 1 d . . .
C23 C 0.4710(9) 0.2858(7) 1.4313(7) 0.022(2) Uani 1 1 d . . .
H23 H 0.5522 0.2776 1.4722 0.026 Uiso 1 1 calc R . .
C24 C 0.4312(9) 0.3385(6) 1.5073(7) 0.031(2) Uani 1 1 d . . .
H24A H 0.3689 0.3834 1.4650 0.037 Uiso 1 1 calc R . .
H24B H 0.4909 0.3784 1.5635 0.037 Uiso 1 1 calc R . .
C25 C 0.3956(9) 0.2535(6) 1.5609(8) 0.030(2) Uani 1 1 d . . .
H25A H 0.3156 0.2562 1.5367 0.036 Uiso 1 1 calc R . .
H25B H 0.4332 0.2598 1.6416 0.036 Uiso 1 1 calc R . .
C26 C 0.3541(9) 0.0644(8) 1.5224(8) 0.029(2) Uani 1 1 d . . .
C27 C 0.4460(8) 0.3474(7) 1.3270(7) 0.018(2) Uani 1 1 d . . .
C28 C 0.5473(10) 0.1163(10) 1.6058(9) 0.048(3) Uani 1 1 d . . .
H28A H 0.5520 0.1094 1.6792 0.071 Uiso 1 1 calc R . .
H28B H 0.6004 0.1664 1.6072 0.071 Uiso 1 1 calc R . .
H28C H 0.5635 0.0519 1.5820 0.071 Uiso 1 1 calc R . .
C29 C 0.4760(9) 0.1092(7) 1.3643(8) 0.038(3) Uani 1 1 d . . .
H29A H 0.4484 0.0411 1.3617 0.057 Uiso 1 1 calc R . .
H29B H 0.5547 0.1108 1.4129 0.057 Uiso 1 1 calc R . .
H29C H 0.4630 0.1298 1.2906 0.057 Uiso 1 1 calc R . .
C30 C 0.2931(8) 0.1865(9) 1.3238(7) 0.031(3) Uani 1 1 d . . .
H30A H 0.2857 0.2077 1.2521 0.046 Uiso 1 1 calc R . .
H30B H 0.2576 0.2356 1.3508 0.046 Uiso 1 1 calc R . .
H30C H 0.2584 0.1211 1.3172 0.046 Uiso 1 1 calc R . .
C31 C 0.0685(9) 0.7720(8) 0.5019(9) 0.048(3) Uani 1 1 d . . .
C32 C 0.1252(8) 0.6739(7) 0.5746(7) 0.029(2) Uani 1 1 d . . .
C33 C 0.0241(9) 0.6238(9) 0.5822(9) 0.036(3) Uani 1 1 d . . .
H33 H -0.0194 0.5905 0.5100 0.043 Uiso 1 1 calc R . .
C34 C -0.0485(10) 0.7131(9) 0.5886(13) 0.070(4) Uani 1 1 d . . .
H34A H -0.1267 0.7010 0.5392 0.084 Uiso 1 1 calc R . .
H34B H -0.0398 0.7210 0.6642 0.084 Uiso 1 1 calc R . .
C35 C -0.0074(12) 0.8078(11) 0.5525(16) 0.103(7) Uani 1 1 d . . .
H35A H 0.0335 0.8516 0.6163 0.123 Uiso 1 1 calc R . .
H35B H -0.0700 0.8459 0.4979 0.123 Uiso 1 1 calc R . .
C36 C 0.1504(10) 0.8482(10) 0.5094(9) 0.043(3) Uani 1 1 d . . .
C37 C 0.0491(8) 0.5444(8) 0.6671(8) 0.023(2) Uani 1 1 d . . .
C38 C 0.0000(15) 0.7398(12) 0.3813(11) 0.111(8) Uani 1 1 d . . .
H38A H 0.0451 0.7443 0.3421 0.166 Uiso 1 1 calc R . .
H38B H -0.0636 0.7839 0.3466 0.166 Uiso 1 1 calc R . .
H38C H -0.0249 0.6707 0.3790 0.166 Uiso 1 1 calc R . .
C39 C 0.1818(12) 0.5994(8) 0.5259(10) 0.064(4) Uani 1 1 d . . .
H39A H 0.2319 0.5555 0.5841 0.096 Uiso 1 1 calc R . .
H39B H 0.2229 0.6375 0.4950 0.096 Uiso 1 1 calc R . .
H39C H 0.1258 0.5589 0.4683 0.096 Uiso 1 1 calc R . .
C40 C 0.2110(9) 0.7045(9) 0.6849(8) 0.033(3) Uani 1 1 d . . .
H40A H 0.2317 0.6467 0.7342 0.050 Uiso 1 1 calc R . .
H40B H 0.1822 0.7575 0.7144 0.050 Uiso 1 1 calc R . .
H40C H 0.2755 0.7292 0.6783 0.050 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 0.0180(6) 0.0121(6) 0.0227(5) 0.0005(4) 0.0117(4) 0.0004(5)
Cu2 0.0166(6) 0.0131(6) 0.0220(5) 0.0000(4) 0.0098(4) -0.0006(5)
O1 0.022(3) 0.014(3) 0.025(4) -0.001(3) 0.008(3) 0.005(3)
O2 0.034(4) 0.019(4) 0.017(3) 0.003(3) 0.009(3) 0.000(3)
O3 0.016(3) 0.017(3) 0.027(3) 0.006(3) 0.013(2) -0.001(3)
O4 0.016(3) 0.028(4) 0.027(3) 0.003(3) 0.010(3) -0.001(3)
O5 0.017(3) 0.019(3) 0.015(3) -0.003(2) 0.008(3) 0.000(3)
O6 0.022(3) 0.029(4) 0.018(3) 0.004(3) 0.009(3) -0.004(3)
O7 0.026(4) 0.010(3) 0.028(4) 0.001(3) 0.011(3) 0.004(3)
O8 0.023(4) 0.018(3) 0.025(4) 0.000(3) 0.015(3) 0.000(3)
O9 0.052(4) 0.017(4) 0.035(4) 0.003(3) 0.027(3) 0.001(4)
O10 0.049(5) 0.032(4) 0.051(5) -0.001(3) 0.031(4) -0.016(4)
O11 0.030(4) 0.008(3) 0.028(3) -0.003(2) 0.020(3) -0.002(3)
O12 0.031(4) 0.028(4) 0.017(3) 0.007(3) 0.006(3) -0.005(4)
O13 0.043(4) 0.029(4) 0.055(4) 0.009(4) 0.028(3) 0.003(4)
O14 0.041(4) 0.022(4) 0.043(4) 0.014(3) 0.012(3) -0.010(3)
O15 0.033(4) 0.025(4) 0.017(3) 0.005(3) 0.013(3) 0.006(3)
O16 0.013(4) 0.042(5) 0.032(4) 0.014(3) 0.012(3) 0.005(3)
C1 0.007(4) 0.014(5) 0.021(5) -0.003(4) -0.003(4) 0.007(4)
C2 0.017(5) 0.009(5) 0.093(9) 0.009(5) 0.029(6) -0.002(5)
C3 0.012(5) 0.028(6) 0.024(5) 0.003(4) 0.009(4) -0.004(4)
C4 0.035(7) 0.106(12) 0.030(6) -0.017(6) 0.007(5) 0.010(8)
C5 0.027(6) 0.059(9) 0.078(9) -0.013(7) 0.030(6) -0.002(6)
C6 0.018(5) 0.021(5) 0.029(6) -0.010(4) 0.010(4) -0.005(5)
C7 0.018(5) 0.004(4) 0.035(5) 0.003(4) 0.018(4) -0.006(4)
C8 0.106(11) 0.005(4) 0.037(6) -0.011(4) -0.008(6) -0.018(6)
C9 0.143(16) 0.051(9) 0.22(2) -0.094(11) 0.164(17) -0.075(10)
C10 0.009(7) 0.132(18) 0.31(3) 0.17(2) -0.011(12) 0.011(9)
C11 0.021(5) 0.003(4) 0.027(5) -0.003(3) 0.017(4) 0.000(4)
C12 0.068(10) 0.031(9) 0.213(18) -0.028(10) 0.104(12) -0.022(8)
C13 0.018(5) 0.011(5) 0.024(5) -0.002(4) 0.012(4) -0.005(4)
C14 0.28(3) 0.017(7) 0.084(10) 0.012(7) 0.126(15) 0.017(11)
C15 0.095(12) 0.040(8) 0.114(11) 0.009(7) 0.083(10) 0.000(8)
C16 0.033(6) 0.009(5) 0.033(6) 0.003(4) 0.016(5) 0.012(4)
C17 0.011(4) 0.018(5) 0.020(5) 0.008(4) 0.004(4) 0.000(4)
C18 0.012(5) 0.128(12) 0.049(7) 0.024(7) 0.018(5) -0.001(6)
C19 0.149(17) 0.092(12) 0.057(9) 0.047(8) 0.064(10) 0.056(12)
C20 0.027(7) 0.000(5) 0.160(14) -0.007(6) 0.044(8) -0.007(5)
C21 0.020(5) 0.021(5) 0.016(5) 0.002(3) 0.004(4) -0.009(4)
C22 0.024(5) 0.019(5) 0.017(5) 0.001(3) 0.007(4) -0.005(4)
C23 0.028(5) 0.018(5) 0.019(5) -0.003(4) 0.010(4) -0.007(4)
C24 0.055(7) 0.014(4) 0.028(5) 0.003(4) 0.022(5) -0.010(5)
C25 0.056(7) 0.017(4) 0.031(5) 0.004(4) 0.032(5) 0.003(4)
C26 0.024(5) 0.038(6) 0.022(5) 0.020(4) 0.008(4) 0.009(5)
C27 0.022(5) 0.015(5) 0.015(5) 0.002(3) 0.007(4) -0.004(4)
C28 0.053(8) 0.042(7) 0.046(7) 0.029(5) 0.020(6) 0.022(6)
C29 0.055(7) 0.022(5) 0.051(7) 0.007(5) 0.036(6) 0.002(5)
C30 0.032(6) 0.041(7) 0.019(5) 0.009(4) 0.011(4) -0.005(5)
C31 0.035(6) 0.041(7) 0.043(7) 0.033(5) -0.004(5) -0.009(6)
C32 0.031(6) 0.029(5) 0.025(5) 0.016(4) 0.011(4) -0.004(5)
C33 0.024(6) 0.050(7) 0.026(6) 0.011(5) 0.004(4) -0.003(5)
C34 0.030(7) 0.059(8) 0.117(12) 0.046(8) 0.028(7) 0.015(6)
C35 0.060(9) 0.067(10) 0.195(18) 0.092(11) 0.069(11) 0.034(8)
C36 0.030(6) 0.046(8) 0.043(7) 0.027(6) 0.008(5) -0.009(7)
C37 0.020(5) 0.020(5) 0.033(6) -0.011(4) 0.017(4) -0.008(4)
C38 0.139(18) 0.076(11) 0.041(9) 0.032(8) -0.029(9) -0.037(11)
C39 0.116(13) 0.041(7) 0.073(9) 0.015(6) 0.076(9) 0.008(8)
C40 0.025(6) 0.033(6) 0.034(6) 0.006(4) 0.006(5) -0.010(5)

_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 O7 1.918(7) . ?
Cu1 O1 1.940(6) . ?
Cu1 O5 1.956(6) . ?
Cu1 O3 1.989(6) . ?
Cu1 O11 2.176(6) . ?
Cu1 Cu2 2.5585(13) . ?
Cu2 O4 1.938(6) . ?
Cu2 O2 1.957(7) . ?
Cu2 O8 1.974(6) . ?
Cu2 O6 1.993(7) . ?
Cu2 O15 2.179(6) . ?
O1 C6 1.297(11) . ?
O2 C6 1.209(11) . ?
O3 C7 1.269(10) . ?
O4 C7 1.278(11) . ?
O5 C16 1.235(11) . ?
O6 C16 1.290(11) . ?
O7 C17 1.304(10) . ?
O8 C17 1.252(10) . ?
O9 C26 1.242(11) . ?
O10 C26 1.296(11) . ?
O11 C27 1.187(11) . ?
O12 C27 1.307(11) . ?
O13 C36 1.270(14) . ?
O14 C36 1.332(14) . ?
O15 C37 1.215(12) . ?
O16 C37 1.357(11) . ?
C1 C8 1.492(12) . ?
C1 C5 1.549(16) . ?
C1 C2 1.550(13) 2_647 ?
C1 C6 1.556(14) . ?
C2 C9 1.464(17) . ?
C2 C10 1.542(17) . ?
C2 C1 1.550(13) 2_657 ?
C2 C3 1.572(15) . ?
C3 C4 1.512(13) . ?
C3 C7 1.523(12) . ?
C4 C5 1.629(18) 2_657 ?
C5 C4 1.629(18) 2_647 ?
C11 C18 1.475(13) . ?
C11 C16 1.497(13) . ?
C11 C15 1.538(14) 2_547 ?
C11 C12 1.551(18) 2_547 ?
C12 C20 1.40(2) . ?
C12 C13 1.452(16) . ?
C12 C11 1.551(18) 2_557 ?
C12 C19 1.78(2) . ?
C13 C14 1.472(14) . ?
C13 C17 1.504(14) . ?
C14 C15 1.79(2) . ?
C15 C11 1.538(14) 2_557 ?
C21 C26 1.499(13) . ?
C21 C28 1.545(13) . ?
C21 C22 1.553(12) . ?
C21 C25 1.563(12) . ?
C22 C29 1.463(12) . ?
C22 C23 1.538(12) . ?
C22 C30 1.541(13) . ?
C23 C24 1.506(12) . ?
C23 C27 1.513(12) . ?
C24 C25 1.511(11) . ?
C31 C36 1.452(15) . ?
C31 C38 1.516(17) . ?
C31 C35 1.522(19) . ?
C31 C32 1.586(12) . ?
C32 C40 1.464(13) . ?
C32 C39 1.544(14) . ?
C32 C33 1.545(14) . ?
C33 C37 1.464(14) . ?
C33 C34 1.546(16) . ?
C34 C35 1.518(16) . ?

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
O7 Cu1 O1 171.6(3) . . ?
O7 Cu1 O5 90.1(3) . . ?
O1 Cu1 O5 89.5(3) . . ?
O7 Cu1 O3 89.8(3) . . ?
O1 Cu1 O3 89.0(3) . . ?
O5 Cu1 O3 168.6(2) . . ?
O7 Cu1 O11 97.1(2) . . ?
O1 Cu1 O11 91.2(2) . . ?
O5 Cu1 O11 100.4(2) . . ?
O3 Cu1 O11 91.0(2) . . ?
O7 Cu1 Cu2 88.29(18) . . ?
O1 Cu1 Cu2 83.37(18) . . ?
O5 Cu1 Cu2 82.82(16) . . ?
O3 Cu1 Cu2 85.78(15) . . ?
O11 Cu1 Cu2 173.69(18) . . ?
O4 Cu2 O2 90.5(3) . . ?
O4 Cu2 O8 89.9(3) . . ?
O2 Cu2 O8 169.6(2) . . ?
O4 Cu2 O6 172.2(2) . . ?
O2 Cu2 O6 89.9(3) . . ?
O8 Cu2 O6 88.3(3) . . ?
O4 Cu2 O15 95.0(3) . . ?
O2 Cu2 O15 102.0(2) . . ?
O8 Cu2 O15 88.3(2) . . ?
O6 Cu2 O15 92.5(3) . . ?
O4 Cu2 Cu1 85.08(18) . . ?
O2 Cu2 Cu1 87.12(17) . . ?
O8 Cu2 Cu1 82.54(17) . . ?
O6 Cu2 Cu1 87.18(16) . . ?
O15 Cu2 Cu1 170.86(19) . . ?
C6 O1 Cu1 122.4(6) . . ?
C6 O2 Cu2 119.4(6) . . ?
C7 O3 Cu1 119.9(5) . . ?
C7 O4 Cu2 123.3(6) . . ?
C16 O5 Cu1 127.0(6) . . ?
C16 O6 Cu2 118.8(6) . . ?
C17 O7 Cu1 119.6(6) . . ?
C17 O8 Cu2 124.3(6) . . ?
C27 O11 Cu1 127.1(6) . . ?
C37 O15 Cu2 122.3(6) . . ?
C8 C1 C5 116.2(9) . . ?
C8 C1 C2 103.3(9) . 2_647 ?
C5 C1 C2 97.9(8) . 2_647 ?
C8 C1 C6 112.2(7) . . ?
C5 C1 C6 116.4(8) . . ?
C2 C1 C6 108.5(8) 2_647 . ?
C9 C2 C10 110.1(15) . . ?
C9 C2 C1 114.5(10) . 2_657 ?
C10 C2 C1 110.9(11) . 2_657 ?
C9 C2 C3 113.0(10) . . ?
C10 C2 C3 108.8(12) . . ?
C1 C2 C3 99.1(8) 2_657 . ?
C4 C3 C7 115.5(8) . . ?
C4 C3 C2 106.9(9) . . ?
C7 C3 C2 110.6(8) . . ?
C3 C4 C5 98.2(9) . 2_657 ?
C1 C5 C4 110.0(8) . 2_647 ?
O2 C6 O1 127.0(9) . . ?
O2 C6 C1 118.9(8) . . ?
O1 C6 C1 114.0(8) . . ?
O3 C7 O4 124.9(8) . . ?
O3 C7 C3 118.5(8) . . ?
O4 C7 C3 116.5(7) . . ?
C18 C11 C16 115.8(7) . . ?
C18 C11 C15 115.9(10) . 2_547 ?
C16 C11 C15 111.0(9) . 2_547 ?
C18 C11 C12 104.8(11) . 2_547 ?
C16 C11 C12 113.5(9) . 2_547 ?
C15 C11 C12 93.6(9) 2_547 2_547 ?
C20 C12 C13 120.5(14) . . ?
C20 C12 C11 119.4(14) . 2_557 ?
C13 C12 C11 105.7(10) . 2_557 ?
C20 C12 C19 101.4(12) . . ?
C13 C12 C19 103.9(13) . . ?
C11 C12 C19 103.3(12) 2_557 . ?
C12 C13 C14 109.4(12) . . ?
C12 C13 C17 114.4(10) . . ?
C14 C13 C17 112.7(8) . . ?
C13 C14 C15 96.9(10) . . ?
C11 C15 C14 104.3(9) 2_557 . ?
O5 C16 O6 123.5(10) . . ?
O5 C16 C11 119.2(8) . . ?
O6 C16 C11 117.1(8) . . ?
O8 C17 O7 124.2(9) . . ?
O8 C17 C13 119.3(8) . . ?
O7 C17 C13 116.4(8) . . ?
C26 C21 C28 104.8(8) . . ?
C26 C21 C22 114.0(7) . . ?
C28 C21 C22 112.8(8) . . ?
C26 C21 C25 112.1(7) . . ?
C28 C21 C25 111.7(8) . . ?
C22 C21 C25 101.8(6) . . ?
C29 C22 C23 112.3(8) . . ?
C29 C22 C30 110.8(8) . . ?
C23 C22 C30 110.1(8) . . ?
C29 C22 C21 114.5(7) . . ?
C23 C22 C21 100.0(6) . . ?
C30 C22 C21 108.7(7) . . ?
C24 C23 C27 112.2(8) . . ?
C24 C23 C22 107.2(7) . . ?
C27 C23 C22 113.2(7) . . ?
C23 C24 C25 105.2(7) . . ?
C24 C25 C21 107.0(7) . . ?
O9 C26 O10 123.1(10) . . ?
O9 C26 C21 120.0(9) . . ?
O10 C26 C21 116.9(9) . . ?
O11 C27 O12 123.0(8) . . ?
O11 C27 C23 123.6(9) . . ?
O12 C27 C23 113.4(8) . . ?
C36 C31 C38 110.2(11) . . ?
C36 C31 C35 112.8(12) . . ?
C38 C31 C35 110.5(13) . . ?
C36 C31 C32 112.0(9) . . ?
C38 C31 C32 108.9(10) . . ?
C35 C31 C32 102.0(9) . . ?
C40 C32 C39 106.6(10) . . ?
C40 C32 C33 111.5(8) . . ?
C39 C32 C33 111.4(8) . . ?
C40 C32 C31 110.0(9) . . ?
C39 C32 C31 116.4(9) . . ?
C33 C32 C31 101.0(8) . . ?
C37 C33 C32 116.6(9) . . ?
C37 C33 C34 115.3(9) . . ?
C32 C33 C34 105.7(9) . . ?
C35 C34 C33 106.0(9) . . ?
C34 C35 C31 107.2(11) . . ?
O13 C36 O14 119.7(10) . . ?
O13 C36 C31 119.7(11) . . ?
O14 C36 C31 120.6(12) . . ?
O15 C37 O16 122.7(9) . . ?
O15 C37 C33 125.9(9) . . ?
O16 C37 C33 111.4(9) . . ?

_diffrn_measured_fraction_theta_max 0.782
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.782
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.135