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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Robert LaDuca'
_publ_contact_author_email       LADUCA@MSU.EDU

_publ_section_title              
;
Isomer Dependent Self-Penetrated Topologies and Cluster
Subunits in Copper Phenylenediacetate Coordination
Polymers with Flexible Dipyridyl Ligands
;
loop_
_publ_author_name
'Robert LaDuca'
'Joseph A. Nettleman'
'Laura K. Sposato'

# Attachment '0Cu13phdadppfinal.cif'

data_p21c
_database_code_depnum_ccdc_archive 'CCDC 753269'
#TrackingRef '0Cu13phdadppfinal.cif'

_audit_update_record             
;
2009-10-15 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H30 Cu2 N2 O8'
_chemical_formula_weight         709.67

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   24.3822(19)
_cell_length_b                   12.6226(10)
_cell_length_c                   10.0392(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.283(2)
_cell_angle_gamma                90.00
_cell_volume                     3076.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20584
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.39

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5305
_exptl_absorpt_correction_T_max  0.6993
_exptl_absorpt_process_details   TWINABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20584
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.39
_reflns_number_total             5501
_reflns_number_gt                4465
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0467P)^2^+5.6541P] 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         5501
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_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 0.457718(16) 0.52275(3) 0.41212(4) 0.01734(12) Uani 1 1 d . . .
Cu2 Cu 0.037294(17) 0.98695(3) 0.41358(4) 0.01995(12) Uani 1 1 d . . .
O5 O 0.08554(11) 1.5617(2) 0.0706(2) 0.0369(7) Uani 1 1 d . . .
O1 O 0.50469(10) 0.4602(2) 0.2833(2) 0.0272(6) Uani 1 1 d . . .
N1 N 0.39349(11) 0.5694(2) 0.2588(3) 0.0213(6) Uani 1 1 d . . .
O2 O 0.57085(10) 0.88292(19) 0.0426(2) 0.0262(6) Uani 1 1 d . . .
O6 O 0.06160(10) 1.13127(19) 0.4625(2) 0.0280(6) Uani 1 1 d . . .
O7 O -0.00226(12) 1.1532(2) 0.6054(3) 0.0380(7) Uani 1 1 d . . .
C24 C 0.03956(15) 1.1815(3) 0.5517(3) 0.0237(8) Uani 1 1 d . . .
O3 O 0.57636(10) 0.4223(2) 0.4320(2) 0.0304(6) Uani 1 1 d . . .
O4 O 0.49923(10) 0.84379(19) -0.1031(2) 0.0285(6) Uani 1 1 d . . .
N2 N 0.09638(12) 0.9475(2) 0.2727(3) 0.0220(6) Uani 1 1 d . . .
C23 C 0.54631(14) 0.8265(3) -0.0463(3) 0.0197(7) Uani 1 1 d . . .
C14 C 0.55309(14) 0.4301(3) 0.3149(3) 0.0221(7) Uani 1 1 d . . .
C9 C 0.18084(14) 0.8689(3) 0.1289(3) 0.0209(7) Uani 1 1 d . . .
O8 O 0.02151(11) 1.5422(2) 0.2144(2) 0.0321(6) Uani 1 1 d . . .
C3 C 0.31488(14) 0.6378(3) 0.0554(3) 0.0236(8) Uani 1 1 d . . .
C12 C 0.08968(15) 0.8592(3) 0.1997(3) 0.0241(8) Uani 1 1 d . . .
H12 H 0.0554 0.8231 0.1972 0.029 Uiso 1 1 calc R . .
C16 C 0.61264(14) 0.5119(3) 0.1579(3) 0.0229(7) Uani 1 1 d . . .
C1 C 0.40286(14) 0.6517(3) 0.1808(3) 0.0223(7) Uani 1 1 d . . .
H1 H 0.4374 0.6867 0.1946 0.027 Uiso 1 1 calc R . .
C19 C 0.65623(15) 0.7041(3) 0.0818(4) 0.0283(8) Uani 1 1 d . . .
H19 H 0.6716 0.7692 0.0557 0.034 Uiso 1 1 calc R . .
C10 C 0.18637(14) 0.9632(3) 0.2014(3) 0.0229(7) Uani 1 1 d . . .
H10 H 0.2195 1.0029 0.2024 0.027 Uiso 1 1 calc R . .
C17 C 0.66026(15) 0.5511(3) 0.2242(4) 0.0280(8) Uani 1 1 d . . .
H17 H 0.6781 0.5125 0.2971 0.034 Uiso 1 1 calc R . .
C13 C 0.13023(14) 0.8178(3) 0.1275(3) 0.0210(7) Uani 1 1 d . . .
H13 H 0.1236 0.7547 0.0771 0.025 Uiso 1 1 calc R . .
C11 C 0.14425(15) 0.9991(3) 0.2712(3) 0.0231(8) Uani 1 1 d . . .
H11 H 0.1493 1.0631 0.3205 0.028 Uiso 1 1 calc R . .
C6 C 0.27261(15) 0.6728(3) -0.0557(3) 0.0322(9) Uani 1 1 d . . .
H6A H 0.2628 0.6115 -0.1147 0.039 Uiso 1 1 calc R . .
H6B H 0.2893 0.7275 -0.1100 0.039 Uiso 1 1 calc R . .
C4 C 0.30553(15) 0.5512(3) 0.1358(4) 0.0294(8) Uani 1 1 d . . .
H4 H 0.2718 0.5133 0.1222 0.035 Uiso 1 1 calc R . .
C21 C 0.58617(13) 0.5711(3) 0.0535(3) 0.0207(7) Uani 1 1 d . . .
H21 H 0.5530 0.5452 0.0078 0.025 Uiso 1 1 calc R . .
C22 C 0.57665(15) 0.7304(3) -0.0950(3) 0.0239(8) Uani 1 1 d . . .
H22A H 0.5496 0.6832 -0.1449 0.029 Uiso 1 1 calc R . .
H22B H 0.6030 0.7547 -0.1579 0.029 Uiso 1 1 calc R . .
C15 C 0.58771(15) 0.4085(3) 0.1997(4) 0.0260(8) Uani 1 1 d . . .
H15A H 0.6173 0.3573 0.2280 0.031 Uiso 1 1 calc R . .
H15B H 0.5645 0.3776 0.1235 0.031 Uiso 1 1 calc R . .
C25 C 0.06663(17) 1.2836(3) 0.6055(4) 0.0309(9) Uani 1 1 d . . .
H25A H 0.0373 1.3356 0.6194 0.037 Uiso 1 1 calc R . .
H25B H 0.0865 1.2686 0.6939 0.037 Uiso 1 1 calc R . .
C20 C 0.60765(14) 0.6676(3) 0.0153(3) 0.0213(7) Uani 1 1 d . . .
C2 C 0.36456(14) 0.6890(3) 0.0802(3) 0.0234(8) Uani 1 1 d . . .
H2 H 0.3727 0.7494 0.0291 0.028 Uiso 1 1 calc R . .
C8 C 0.22834(14) 0.8249(3) 0.0598(3) 0.0257(8) Uani 1 1 d . . .
H8A H 0.2373 0.8761 -0.0096 0.031 Uiso 1 1 calc R . .
H8B H 0.2608 0.8204 0.1264 0.031 Uiso 1 1 calc R . .
C18 C 0.68253(15) 0.6464(3) 0.1859(4) 0.0330(9) Uani 1 1 d . . .
H18 H 0.7158 0.6720 0.2312 0.040 Uiso 1 1 calc R . .
C7 C 0.21981(15) 0.7177(3) -0.0051(3) 0.0299(9) Uani 1 1 d . . .
H7A H 0.1912 0.7236 -0.0813 0.036 Uiso 1 1 calc R . .
H7B H 0.2062 0.6677 0.0603 0.036 Uiso 1 1 calc R . .
C5 C 0.34478(15) 0.5201(3) 0.2348(4) 0.0306(9) Uani 1 1 d . . .
H5 H 0.3372 0.4611 0.2889 0.037 Uiso 1 1 calc R . .
C30 C 0.12833(15) 1.4778(3) 0.3717(3) 0.0253(8) Uani 1 1 d . . .
C26 C 0.10630(15) 1.3336(3) 0.5178(3) 0.0237(8) Uani 1 1 d . . .
C31 C 0.09234(14) 1.4273(3) 0.4515(3) 0.0210(7) Uani 1 1 d . . .
H31 H 0.0573 1.4580 0.4605 0.025 Uiso 1 1 calc R . .
C27 C 0.15741(16) 1.2886(3) 0.5028(4) 0.0364(9) Uani 1 1 d . . .
H27 H 0.1678 1.2245 0.5478 0.044 Uiso 1 1 calc R . .
C33 C 0.06951(16) 1.5615(3) 0.1858(3) 0.0273(8) Uani 1 1 d . . .
C32 C 0.11237(18) 1.5809(3) 0.3020(4) 0.0363(10) Uani 1 1 d . . .
H32A H 0.1454 1.6140 0.2690 0.044 Uiso 1 1 calc R . .
H32B H 0.0974 1.6303 0.3662 0.044 Uiso 1 1 calc R . .
C29 C 0.17885(17) 1.4302(4) 0.3577(4) 0.0393(10) Uani 1 1 d . . .
H29 H 0.2039 1.4623 0.3028 0.047 Uiso 1 1 calc R . .
C28 C 0.19273(18) 1.3366(4) 0.4232(5) 0.0469(11) Uani 1 1 d . . .
H28 H 0.2274 1.3049 0.4129 0.056 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(2) 0.0155(2) 0.0181(2) 0.00059(15) -0.00027(16) 0.00065(16)
Cu2 0.0282(3) 0.0161(2) 0.0160(2) -0.00134(15) 0.00416(17) 0.00091(17)
O5 0.0447(17) 0.0440(17) 0.0216(13) -0.0006(12) 0.0004(12) -0.0222(14)
O1 0.0255(14) 0.0361(15) 0.0205(12) -0.0046(11) 0.0043(10) 0.0043(11)
N1 0.0205(15) 0.0208(16) 0.0222(14) 0.0014(12) 0.0001(11) 0.0026(12)
O2 0.0254(13) 0.0213(13) 0.0309(13) -0.0076(10) -0.0022(11) 0.0046(10)
O6 0.0325(14) 0.0233(14) 0.0288(13) -0.0074(11) 0.0069(11) -0.0076(11)
O7 0.0504(18) 0.0218(14) 0.0462(16) -0.0094(12) 0.0293(14) -0.0135(13)
C24 0.035(2) 0.0187(18) 0.0170(16) 0.0028(14) -0.0001(15) -0.0006(15)
O3 0.0338(15) 0.0341(16) 0.0233(13) -0.0002(11) 0.0036(11) 0.0137(12)
O4 0.0247(13) 0.0226(14) 0.0359(14) -0.0054(11) -0.0086(11) 0.0064(10)
N2 0.0267(16) 0.0222(16) 0.0171(13) -0.0023(12) 0.0016(12) 0.0021(12)
C23 0.0269(19) 0.0138(17) 0.0192(16) 0.0047(13) 0.0071(14) -0.0008(14)
C14 0.030(2) 0.0085(16) 0.0293(19) -0.0005(13) 0.0097(15) -0.0018(14)
C9 0.0234(18) 0.0235(18) 0.0150(15) 0.0052(13) -0.0021(13) 0.0068(14)
O8 0.0379(16) 0.0386(16) 0.0190(12) -0.0020(11) -0.0014(11) 0.0005(13)
C3 0.0229(18) 0.028(2) 0.0194(17) -0.0070(14) -0.0024(14) 0.0112(15)
C12 0.030(2) 0.025(2) 0.0175(16) 0.0006(14) 0.0026(14) -0.0033(15)
C16 0.0249(19) 0.0179(18) 0.0276(18) -0.0002(14) 0.0118(15) 0.0034(14)
C1 0.0218(18) 0.0208(19) 0.0232(17) -0.0037(14) -0.0042(14) 0.0018(14)
C19 0.027(2) 0.0198(19) 0.039(2) 0.0042(16) 0.0089(16) 0.0014(15)
C10 0.0202(18) 0.0229(19) 0.0245(17) 0.0001(14) -0.0033(14) 0.0002(14)
C17 0.0244(19) 0.030(2) 0.0298(19) 0.0054(16) 0.0024(15) 0.0100(16)
C13 0.0302(19) 0.0165(18) 0.0162(15) -0.0014(13) 0.0022(14) 0.0018(14)
C11 0.032(2) 0.0177(18) 0.0184(16) -0.0015(13) -0.0031(14) -0.0001(15)
C6 0.030(2) 0.044(2) 0.0218(18) -0.0088(16) -0.0065(15) 0.0152(18)
C4 0.0190(19) 0.036(2) 0.0324(19) 0.0017(17) -0.0017(15) -0.0046(16)
C21 0.0162(17) 0.0195(18) 0.0275(18) -0.0025(14) 0.0079(14) 0.0026(13)
C22 0.0308(19) 0.0201(19) 0.0218(17) -0.0005(14) 0.0074(15) 0.0041(15)
C15 0.032(2) 0.0169(18) 0.0311(19) 0.0029(14) 0.0146(16) 0.0044(15)
C25 0.046(2) 0.022(2) 0.0258(18) -0.0047(15) 0.0102(17) -0.0080(17)
C20 0.0230(18) 0.0172(18) 0.0245(17) -0.0010(14) 0.0060(14) 0.0044(14)
C2 0.030(2) 0.0199(18) 0.0197(16) -0.0013(14) -0.0020(14) 0.0051(15)
C8 0.0243(19) 0.028(2) 0.0249(18) -0.0005(15) 0.0017(15) 0.0052(15)
C18 0.0219(19) 0.032(2) 0.044(2) 0.0034(18) -0.0022(16) -0.0005(16)
C7 0.027(2) 0.036(2) 0.0259(18) -0.0072(16) -0.0045(16) 0.0113(17)
C5 0.027(2) 0.031(2) 0.034(2) 0.0078(16) 0.0011(16) -0.0040(16)
C30 0.033(2) 0.024(2) 0.0175(16) -0.0024(14) -0.0039(15) -0.0092(16)
C26 0.032(2) 0.0193(18) 0.0190(16) -0.0036(14) -0.0015(14) -0.0054(15)
C31 0.0213(18) 0.0225(19) 0.0186(16) -0.0034(13) -0.0018(13) -0.0034(14)
C27 0.035(2) 0.025(2) 0.048(2) -0.0016(18) -0.0015(19) 0.0042(17)
C33 0.042(2) 0.0166(18) 0.0216(18) 0.0022(14) -0.0075(16) -0.0076(16)
C32 0.055(3) 0.028(2) 0.0238(19) 0.0049(16) -0.0096(18) -0.0201(19)
C29 0.039(2) 0.043(3) 0.038(2) -0.0086(19) 0.0143(19) -0.016(2)
C28 0.027(2) 0.043(3) 0.071(3) -0.012(2) 0.010(2) 0.0050(19)

_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 O3 1.964(2) 3_666 ?
Cu1 O2 1.966(2) 2_645 ?
Cu1 O1 1.969(2) . ?
Cu1 O4 1.978(2) 4_576 ?
Cu1 N1 2.174(3) . ?
Cu1 Cu1 2.6504(8) 3_666 ?
Cu2 O8 1.963(3) 2_545 ?
Cu2 O6 1.964(2) . ?
Cu2 O7 1.966(3) 3_576 ?
Cu2 O5 1.976(2) 4_586 ?
Cu2 N2 2.167(3) . ?
Cu2 Cu2 2.6472(8) 3_576 ?
O5 C33 1.255(4) . ?
O5 Cu2 1.976(2) 4_585 ?
O1 C14 1.253(4) . ?
N1 C1 1.333(4) . ?
N1 C5 1.343(5) . ?
O2 C23 1.251(4) . ?
O2 Cu1 1.966(2) 2_655 ?
O6 C24 1.258(4) . ?
O7 C24 1.249(4) . ?
O7 Cu2 1.966(3) 3_576 ?
C24 C25 1.524(5) . ?
O3 C14 1.262(4) . ?
O3 Cu1 1.964(2) 3_666 ?
O4 C23 1.253(4) . ?
O4 Cu1 1.978(2) 4_575 ?
N2 C12 1.337(4) . ?
N2 C11 1.338(5) . ?
C23 C22 1.524(5) . ?
C14 C15 1.518(5) . ?
C9 C13 1.391(5) . ?
C9 C10 1.395(5) . ?
C9 C8 1.510(5) . ?
O8 C33 1.254(5) . ?
O8 Cu2 1.963(3) 2 ?
C3 C2 1.376(5) . ?
C3 C4 1.391(5) . ?
C3 C6 1.513(4) . ?
C12 C13 1.381(5) . ?
C16 C17 1.376(5) . ?
C16 C21 1.396(5) . ?
C16 C15 1.515(5) . ?
C1 C2 1.393(5) . ?
C19 C18 1.382(5) . ?
C19 C20 1.384(5) . ?
C10 C11 1.372(5) . ?
C17 C18 1.389(5) . ?
C6 C7 1.535(5) . ?
C4 C5 1.372(5) . ?
C21 C20 1.393(5) . ?
C22 C20 1.507(5) . ?
C25 C26 1.505(5) . ?
C8 C7 1.508(5) . ?
C30 C29 1.389(6) . ?
C30 C31 1.396(5) . ?
C30 C32 1.512(5) . ?
C26 C31 1.384(5) . ?
C26 C27 1.390(5) . ?
C27 C28 1.369(6) . ?
C33 C32 1.513(5) . ?
C29 C28 1.380(6) . ?

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
O3 Cu1 O2 87.03(11) 3_666 2_645 ?
O3 Cu1 O1 168.11(10) 3_666 . ?
O2 Cu1 O1 91.82(11) 2_645 . ?
O3 Cu1 O4 91.01(11) 3_666 4_576 ?
O2 Cu1 O4 167.68(10) 2_645 4_576 ?
O1 Cu1 O4 87.59(11) . 4_576 ?
O3 Cu1 N1 97.96(10) 3_666 . ?
O2 Cu1 N1 99.18(10) 2_645 . ?
O1 Cu1 N1 93.92(10) . . ?
O4 Cu1 N1 93.14(10) 4_576 . ?
O8 Cu2 O6 91.12(11) 2_545 . ?
O8 Cu2 O7 88.38(12) 2_545 3_576 ?
O6 Cu2 O7 167.74(10) . 3_576 ?
O8 Cu2 O5 167.93(11) 2_545 4_586 ?
O6 Cu2 O5 86.85(11) . 4_586 ?
O7 Cu2 O5 91.09(13) 3_576 4_586 ?
O8 Cu2 N2 98.26(10) 2_545 . ?
O6 Cu2 N2 99.95(11) . . ?
O7 Cu2 N2 92.25(11) 3_576 . ?
O5 Cu2 N2 93.81(10) 4_586 . ?
C14 O1 Cu1 123.2(2) . . ?
C1 N1 C5 116.9(3) . . ?
C1 N1 Cu1 118.4(2) . . ?
C5 N1 Cu1 124.7(2) . . ?
C23 O2 Cu1 121.3(2) . 2_655 ?
C24 O6 Cu2 120.5(2) . . ?
C24 O7 Cu2 125.5(2) . 3_576 ?
O7 C24 O6 125.6(3) . . ?
O7 C24 C25 115.7(3) . . ?
O6 C24 C25 118.6(3) . . ?
C14 O3 Cu1 121.9(2) . 3_666 ?
C23 O4 Cu1 124.5(2) . 4_575 ?
C12 N2 C11 117.5(3) . . ?
C12 N2 Cu2 119.6(2) . . ?
C11 N2 Cu2 121.9(2) . . ?
O2 C23 O4 125.7(3) . . ?
O2 C23 C22 117.9(3) . . ?
O4 C23 C22 116.4(3) . . ?
O1 C14 O3 126.3(3) . . ?
O1 C14 C15 116.0(3) . . ?
O3 C14 C15 117.5(3) . . ?
C13 C9 C10 116.4(3) . . ?
C13 C9 C8 122.8(3) . . ?
C10 C9 C8 120.8(3) . . ?
C33 O8 Cu2 124.0(2) . 2 ?
C2 C3 C4 117.0(3) . . ?
C2 C3 C6 121.7(3) . . ?
C4 C3 C6 121.4(3) . . ?
N2 C12 C13 123.1(3) . . ?
C17 C16 C21 118.8(3) . . ?
C17 C16 C15 121.2(3) . . ?
C21 C16 C15 120.0(3) . . ?
N1 C1 C2 123.3(3) . . ?
C18 C19 C20 120.4(3) . . ?
C11 C10 C9 120.4(3) . . ?
C16 C17 C18 120.8(3) . . ?
C12 C13 C9 119.8(3) . . ?
N2 C11 C10 122.7(3) . . ?
C3 C6 C7 113.5(3) . . ?
C5 C4 C3 120.3(3) . . ?
C20 C21 C16 121.0(3) . . ?
C20 C22 C23 114.1(3) . . ?
C16 C15 C14 108.8(3) . . ?
C26 C25 C24 115.4(3) . . ?
C19 C20 C21 119.0(3) . . ?
C19 C20 C22 121.9(3) . . ?
C21 C20 C22 119.1(3) . . ?
C3 C2 C1 119.5(3) . . ?
C7 C8 C9 116.6(3) . . ?
C19 C18 C17 120.0(4) . . ?
C8 C7 C6 112.8(3) . . ?
N1 C5 C4 123.0(3) . . ?
C29 C30 C31 118.1(3) . . ?
C29 C30 C32 121.2(4) . . ?
C31 C30 C32 120.7(3) . . ?
C31 C26 C27 118.7(3) . . ?
C31 C26 C25 119.8(3) . . ?
C27 C26 C25 121.5(3) . . ?
C26 C31 C30 121.8(3) . . ?
C28 C27 C26 120.1(4) . . ?
O8 C33 O5 126.0(3) . . ?
O8 C33 C32 116.6(3) . . ?
O5 C33 C32 117.3(3) . . ?
C30 C32 C33 110.3(3) . . ?
C28 C29 C30 120.2(4) . . ?
C27 C28 C29 121.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.084


# Attachment '0cu14phdadppfinal.cif'

data_p1b
_database_code_depnum_ccdc_archive 'CCDC 753270'
#TrackingRef '0cu14phdadppfinal.cif'

_audit_update_record             
;
2009-10-07 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H29 Cu2 N2 O8'
_chemical_formula_weight         648.61

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8148(12)
_cell_length_b                   10.9124(14)
_cell_length_c                   14.4129(16)
_cell_angle_alpha                96.247(4)
_cell_angle_beta                 106.864(2)
_cell_angle_gamma                109.411(2)
_cell_volume                     1356.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19957
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      25.34

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             666
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7178
_exptl_absorpt_correction_T_max  0.8495
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19957
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.34
_reflns_number_total             4961
_reflns_number_gt                4355
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0320P)^2^+1.0439P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4961
_refine_ls_number_parameters     370
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_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 0.55608(3) 0.89143(2) 0.031329(17) 0.01423(8) Uani 1 1 d . . .
Cu2 Cu 0.56479(3) 1.10234(2) 0.210278(18) 0.01528(8) Uani 1 1 d . . .
O7 O 0.59172(17) 1.07728(14) 0.08177(10) 0.0154(3) Uani 1 1 d D . .
H7 H 0.684(2) 1.128(2) 0.0974(17) 0.018 Uiso 1 1 d D . .
O1 O 0.74464(18) 1.27256(15) 0.26033(11) 0.0248(4) Uani 1 1 d . . .
O1W O 1.0448(5) 1.1035(4) 0.1041(4) 0.1178(16) Uani 1 1 d D . .
H1WA H 1.020(6) 1.154(4) 0.141(4) 0.141 Uiso 1 1 d D . .
H1WB H 0.969(5) 1.025(3) 0.077(4) 0.141 Uiso 1 1 d D . .
O2 O 0.8810(2) 1.24404(18) 0.16590(13) 0.0354(4) Uani 1 1 d . . .
O3 O 0.34741(17) 0.97912(15) 0.15499(12) 0.0230(3) Uani 1 1 d . . .
O5 O 0.70926(17) 0.98741(15) 0.26226(11) 0.0200(3) Uani 1 1 d . . .
O6 O 0.74636(17) 0.89700(15) 0.12857(10) 0.0195(3) Uani 1 1 d . . .
O4 O 0.37617(17) 0.79710(14) 0.09156(11) 0.0197(3) Uani 1 1 d . . .
N1 N 0.5212(2) 0.71755(17) -0.05210(13) 0.0175(4) Uani 1 1 d . . .
N2 N 0.5332(2) 0.14196(18) -0.66052(13) 0.0192(4) Uani 1 1 d . . .
C1 C 0.9981(3) 1.4748(2) 0.40194(18) 0.0291(6) Uani 1 1 d . . .
C2 C 0.8854(3) 1.5101(2) 0.42331(19) 0.0320(6) Uani 1 1 d . . .
H2 H 0.8055 1.5173 0.3709 0.038 Uiso 1 1 calc R . .
C6 C 1.1124(3) 1.4653(2) 0.48007(19) 0.0334(6) Uani 1 1 d . . .
H6 H 1.1909 1.4414 0.4671 0.040 Uiso 1 1 calc R . .
C7 C 0.9916(3) 1.4407(3) 0.29601(19) 0.0385(7) Uani 1 1 d . . .
H7A H 1.0919 1.4382 0.2968 0.046 Uiso 1 1 calc R . .
H7B H 0.9759 1.5121 0.2626 0.046 Uiso 1 1 calc R . .
C8 C 0.8632(3) 1.3067(2) 0.23555(17) 0.0248(5) Uani 1 1 d . . .
C11 C 0.6097(3) 0.7142(2) -0.10681(17) 0.0220(5) Uani 1 1 d . . .
H11 H 0.6948 0.7934 -0.0993 0.026 Uiso 1 1 calc R . .
C12 C 0.5828(3) 0.6010(2) -0.17353(17) 0.0221(5) Uani 1 1 d . . .
H12 H 0.6470 0.6040 -0.2122 0.027 Uiso 1 1 calc R . .
C13 C 0.4622(3) 0.4828(2) -0.18447(15) 0.0188(5) Uani 1 1 d . . .
C14 C 0.3704(3) 0.4876(2) -0.12769(16) 0.0222(5) Uani 1 1 d . . .
H14 H 0.2855 0.4095 -0.1331 0.027 Uiso 1 1 calc R . .
C15 C 0.4016(3) 0.6047(2) -0.06378(16) 0.0218(5) Uani 1 1 d . . .
H15 H 0.3362 0.6056 -0.0266 0.026 Uiso 1 1 calc R . .
C16 C 0.4005(3) 0.1461(3) -0.65571(18) 0.0288(5) Uani 1 1 d . . .
H16 H 0.3185 0.1311 -0.7159 0.035 Uiso 1 1 calc R . .
C17 C 0.3789(3) 0.1714(3) -0.56638(19) 0.0323(6) Uani 1 1 d . . .
H17 H 0.2838 0.1753 -0.5660 0.039 Uiso 1 1 calc R . .
C18 C 0.4944(3) 0.1911(2) -0.47723(17) 0.0244(5) Uani 1 1 d . . .
C19 C 0.6311(3) 0.1886(3) -0.48343(18) 0.0308(6) Uani 1 1 d . . .
H19 H 0.7147 0.2028 -0.4244 0.037 Uiso 1 1 calc R . .
C20 C 0.6469(3) 0.1654(3) -0.57501(17) 0.0289(6) Uani 1 1 d . . .
H20 H 0.7430 0.1661 -0.5772 0.035 Uiso 1 1 calc R . .
C21 C 0.4322(3) 0.3512(2) -0.24849(16) 0.0215(5) Uani 1 1 d . . .
H21A H 0.3196 0.2995 -0.2741 0.026 Uiso 1 1 calc R . .
H21B H 0.4800 0.3016 -0.2048 0.026 Uiso 1 1 calc R . .
C22 C 0.4875(3) 0.3517(2) -0.33712(17) 0.0242(5) Uani 1 1 d . . .
H22A H 0.5973 0.4119 -0.3156 0.029 Uiso 1 1 calc R . .
H22B H 0.4269 0.3846 -0.3888 0.029 Uiso 1 1 calc R . .
C23 C 0.4675(3) 0.2093(2) -0.37990(18) 0.0292(6) Uani 1 1 d . . .
H23A H 0.5399 0.1830 -0.3305 0.035 Uiso 1 1 calc R . .
H23B H 0.3616 0.1482 -0.3894 0.035 Uiso 1 1 calc R . .
C31 C 0.0676(2) 0.6313(2) 0.05874(17) 0.0220(5) Uani 1 1 d . . .
C32 C 0.1409(3) 0.7725(2) 0.1201(2) 0.0305(6) Uani 1 1 d . . .
H32A H 0.1476 0.7697 0.1897 0.037 Uiso 1 1 calc R . .
H32B H 0.0720 0.8195 0.0951 0.037 Uiso 1 1 calc R . .
C33 C 0.3011(2) 0.8542(2) 0.12048(15) 0.0184(5) Uani 1 1 d . . .
C34 C 0.1260(3) 0.5356(2) 0.08453(18) 0.0296(6) Uani 1 1 d . . .
H34 H 0.2135 0.5587 0.1431 0.035 Uiso 1 1 calc R . .
C35 C -0.0596(3) 0.5929(2) -0.02681(19) 0.0301(6) Uani 1 1 d . . .
H35 H -0.1025 0.6563 -0.0465 0.036 Uiso 1 1 calc R . .
C41 C 0.7848(2) 0.9444(2) 0.22163(16) 0.0174(4) Uani 1 1 d . . .
C42 C 0.9397(3) 0.9456(3) 0.28553(16) 0.0242(5) Uani 1 1 d . . .
H42A H 0.9442 0.8579 0.2650 0.029 Uiso 1 1 calc R . .
H42B H 1.0226 1.0139 0.2718 0.029 Uiso 1 1 calc R . .
C43 C 0.9716(2) 0.9739(2) 0.39646(16) 0.0207(5) Uani 1 1 d . . .
C44 C 0.9935(3) 1.0978(2) 0.44811(17) 0.0226(5) Uani 1 1 d . . .
H44 H 0.9895 1.1664 0.4133 0.027 Uiso 1 1 calc R . .
C45 C 0.9789(3) 0.8767(2) 0.45022(17) 0.0228(5) Uani 1 1 d . . .
H45 H 0.9648 0.7910 0.4168 0.027 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 0.01660(14) 0.01305(14) 0.00986(13) -0.00114(10) 0.00209(10) 0.00511(10)
Cu2 0.01551(14) 0.01502(14) 0.01083(14) -0.00226(10) 0.00335(10) 0.00304(11)
O7 0.0147(7) 0.0138(7) 0.0117(7) -0.0013(6) 0.0014(6) 0.0022(6)
O1 0.0252(9) 0.0202(8) 0.0172(8) -0.0052(6) 0.0073(7) -0.0029(7)
O1W 0.151(3) 0.108(3) 0.221(5) 0.114(3) 0.162(4) 0.097(3)
O2 0.0276(9) 0.0350(10) 0.0320(10) -0.0090(8) 0.0150(8) -0.0008(8)
O3 0.0172(8) 0.0169(8) 0.0278(9) -0.0058(7) 0.0064(7) 0.0026(6)
O5 0.0209(8) 0.0266(9) 0.0146(8) 0.0043(6) 0.0065(6) 0.0115(7)
O6 0.0205(8) 0.0232(8) 0.0123(8) -0.0006(6) 0.0022(6) 0.0097(7)
O4 0.0212(8) 0.0159(8) 0.0213(8) 0.0012(6) 0.0106(7) 0.0044(6)
N1 0.0199(9) 0.0161(9) 0.0139(9) 0.0000(7) 0.0024(7) 0.0078(8)
N2 0.0176(9) 0.0194(10) 0.0172(9) -0.0009(7) 0.0068(8) 0.0039(8)
C1 0.0276(13) 0.0177(12) 0.0238(13) -0.0059(10) 0.0046(10) -0.0067(10)
C2 0.0294(14) 0.0244(13) 0.0250(13) -0.0041(10) -0.0047(11) 0.0043(11)
C6 0.0253(13) 0.0272(13) 0.0334(14) -0.0110(11) 0.0040(11) 0.0034(11)
C7 0.0348(15) 0.0322(15) 0.0251(14) -0.0061(11) 0.0091(12) -0.0105(12)
C8 0.0232(12) 0.0238(12) 0.0171(12) 0.0004(10) 0.0047(10) -0.0001(10)
C11 0.0230(12) 0.0176(11) 0.0230(12) 0.0006(9) 0.0072(10) 0.0069(9)
C12 0.0244(12) 0.0218(12) 0.0232(12) 0.0026(9) 0.0118(10) 0.0103(10)
C13 0.0248(12) 0.0165(11) 0.0140(11) 0.0015(9) 0.0033(9) 0.0103(9)
C14 0.0265(12) 0.0172(11) 0.0198(11) -0.0002(9) 0.0093(10) 0.0048(9)
C15 0.0256(12) 0.0218(12) 0.0186(11) 0.0015(9) 0.0105(10) 0.0085(10)
C16 0.0212(12) 0.0371(14) 0.0225(12) -0.0022(10) 0.0064(10) 0.0082(11)
C17 0.0247(13) 0.0402(15) 0.0302(14) -0.0036(11) 0.0136(11) 0.0104(11)
C18 0.0353(14) 0.0155(11) 0.0236(12) 0.0004(9) 0.0173(11) 0.0063(10)
C19 0.0324(14) 0.0423(15) 0.0170(12) 0.0011(11) 0.0073(10) 0.0163(12)
C20 0.0227(12) 0.0437(15) 0.0211(12) 0.0014(11) 0.0082(10) 0.0152(11)
C21 0.0289(12) 0.0172(11) 0.0191(11) 0.0011(9) 0.0098(10) 0.0092(10)
C22 0.0345(14) 0.0199(12) 0.0188(12) 0.0016(9) 0.0128(10) 0.0090(10)
C23 0.0457(16) 0.0228(13) 0.0254(13) 0.0035(10) 0.0224(12) 0.0130(11)
C31 0.0179(11) 0.0169(11) 0.0279(12) 0.0013(9) 0.0124(10) 0.0001(9)
C32 0.0246(13) 0.0229(13) 0.0406(15) -0.0035(11) 0.0175(11) 0.0029(10)
C33 0.0190(11) 0.0182(11) 0.0127(10) -0.0001(9) 0.0037(9) 0.0035(9)
C34 0.0235(13) 0.0259(13) 0.0250(13) 0.0041(10) -0.0020(10) 0.0015(10)
C35 0.0216(12) 0.0189(12) 0.0437(16) 0.0081(11) 0.0052(11) 0.0052(10)
C41 0.0181(11) 0.0153(11) 0.0163(11) 0.0050(9) 0.0047(9) 0.0040(9)
C42 0.0190(12) 0.0371(14) 0.0159(11) 0.0027(10) 0.0034(9) 0.0132(10)
C43 0.0130(10) 0.0315(13) 0.0147(11) 0.0025(9) 0.0010(9) 0.0092(9)
C44 0.0186(11) 0.0260(12) 0.0200(12) 0.0067(9) 0.0024(9) 0.0080(10)
C45 0.0191(11) 0.0260(12) 0.0191(11) -0.0008(9) 0.0010(9) 0.0103(10)

_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 1.9554(14) . ?
Cu1 O6 1.9604(15) . ?
Cu1 O7 1.9890(14) 2_675 ?
Cu1 N1 1.9992(17) . ?
Cu1 O4 2.1924(15) . ?
Cu2 O7 1.9487(14) . ?
Cu2 O3 1.9668(15) . ?
Cu2 O1 1.9690(15) . ?
Cu2 N2 1.9999(18) 1_566 ?
Cu2 O5 2.2169(15) . ?
O1 C8 1.266(3) . ?
O2 C8 1.240(3) . ?
O3 C33 1.273(3) . ?
O5 C41 1.239(3) . ?
O6 C41 1.279(3) . ?
O4 C33 1.238(3) . ?
N1 C11 1.338(3) . ?
N1 C15 1.342(3) . ?
N2 C20 1.332(3) . ?
N2 C16 1.340(3) . ?
N2 Cu2 1.9998(18) 1_544 ?
C1 C6 1.381(4) . ?
C1 C2 1.386(4) . ?
C1 C7 1.510(3) . ?
C2 C6 1.382(4) 2_786 ?
C6 C2 1.382(4) 2_786 ?
C7 C8 1.532(3) . ?
C11 C12 1.378(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.391(3) . ?
C13 C21 1.508(3) . ?
C14 C15 1.376(3) . ?
C16 C17 1.378(3) . ?
C17 C18 1.384(4) . ?
C18 C19 1.380(3) . ?
C18 C23 1.505(3) . ?
C19 C20 1.379(3) . ?
C21 C22 1.526(3) . ?
C22 C23 1.534(3) . ?
C31 C35 1.379(3) . ?
C31 C34 1.385(3) . ?
C31 C32 1.506(3) . ?
C32 C33 1.527(3) . ?
C34 C35 1.381(3) 2_565 ?
C35 C34 1.381(3) 2_565 ?
C41 C42 1.527(3) . ?
C42 C43 1.512(3) . ?
C43 C44 1.387(3) . ?
C43 C45 1.388(3) . ?
C44 C45 1.389(3) 2_776 ?
C45 C44 1.389(3) 2_776 ?

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 O6 94.80(6) . . ?
O7 Cu1 O7 79.00(6) . 2_675 ?
O6 Cu1 O7 162.75(6) . 2_675 ?
O7 Cu1 N1 165.29(7) . . ?
O6 Cu1 N1 92.44(7) . . ?
O7 Cu1 N1 90.39(6) 2_675 . ?
O7 Cu1 O4 97.92(6) . . ?
O6 Cu1 O4 104.42(6) . . ?
O7 Cu1 O4 92.44(6) 2_675 . ?
N1 Cu1 O4 92.64(7) . . ?
O7 Cu2 O3 92.63(6) . . ?
O7 Cu2 O1 91.37(6) . . ?
O3 Cu2 O1 158.84(7) . . ?
O7 Cu2 N2 175.01(7) . 1_566 ?
O3 Cu2 N2 87.75(7) . 1_566 ?
O1 Cu2 N2 86.53(7) . 1_566 ?
O7 Cu2 O5 89.43(6) . . ?
O3 Cu2 O5 108.72(6) . . ?
O1 Cu2 O5 92.09(7) . . ?
N2 Cu2 O5 95.16(7) 1_566 . ?
Cu2 O7 Cu1 111.43(7) . . ?
Cu2 O7 Cu1 116.78(7) . 2_675 ?
Cu1 O7 Cu1 101.00(6) . 2_675 ?
C8 O1 Cu2 127.97(15) . . ?
C33 O3 Cu2 124.68(14) . . ?
C41 O5 Cu2 130.09(14) . . ?
C41 O6 Cu1 121.76(14) . . ?
C33 O4 Cu1 124.11(14) . . ?
C11 N1 C15 117.64(18) . . ?
C11 N1 Cu1 119.58(15) . . ?
C15 N1 Cu1 122.42(15) . . ?
C20 N2 C16 117.6(2) . . ?
C20 N2 Cu2 119.81(15) . 1_544 ?
C16 N2 Cu2 122.55(16) . 1_544 ?
C6 C1 C2 118.0(2) . . ?
C6 C1 C7 120.8(3) . . ?
C2 C1 C7 121.1(2) . . ?
C6 C2 C1 120.8(2) 2_786 . ?
C1 C6 C2 121.2(2) . 2_786 ?
C1 C7 C8 113.3(2) . . ?
O2 C8 O1 125.9(2) . . ?
O2 C8 C7 118.4(2) . . ?
O1 C8 C7 115.6(2) . . ?
N1 C11 C12 122.8(2) . . ?
C11 C12 C13 120.2(2) . . ?
C12 C13 C14 116.5(2) . . ?
C12 C13 C21 124.1(2) . . ?
C14 C13 C21 119.3(2) . . ?
C15 C14 C13 120.5(2) . . ?
N1 C15 C14 122.4(2) . . ?
N2 C16 C17 122.2(2) . . ?
C16 C17 C18 120.6(2) . . ?
C19 C18 C17 116.4(2) . . ?
C19 C18 C23 122.7(2) . . ?
C17 C18 C23 120.8(2) . . ?
C20 C19 C18 120.2(2) . . ?
N2 C20 C19 122.8(2) . . ?
C13 C21 C22 118.75(19) . . ?
C21 C22 C23 108.97(18) . . ?
C18 C23 C22 114.63(19) . . ?
C35 C31 C34 117.2(2) . . ?
C35 C31 C32 121.0(2) . . ?
C34 C31 C32 121.8(2) . . ?
C31 C32 C33 115.77(19) . . ?
O4 C33 O3 125.6(2) . . ?
O4 C33 C32 119.75(19) . . ?
O3 C33 C32 114.60(19) . . ?
C35 C34 C31 121.3(2) 2_565 . ?
C31 C35 C34 121.5(2) . 2_565 ?
O5 C41 O6 126.4(2) . . ?
O5 C41 C42 119.21(19) . . ?
O6 C41 C42 114.41(19) . . ?
C43 C42 C41 114.95(18) . . ?
C44 C43 C45 117.6(2) . . ?
C44 C43 C42 121.1(2) . . ?
C45 C43 C42 121.3(2) . . ?
C43 C44 C45 121.1(2) . 2_776 ?
C43 C45 C44 121.3(2) . 2_776 ?

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
O3 Cu2 O7 Cu1 -61.44(8) . . . . ?
O1 Cu2 O7 Cu1 139.35(8) . . . . ?
O5 Cu2 O7 Cu1 47.27(7) . . . . ?
O3 Cu2 O7 Cu1 53.88(8) . . . 2_675 ?
O1 Cu2 O7 Cu1 -105.33(8) . . . 2_675 ?
O5 Cu2 O7 Cu1 162.59(8) . . . 2_675 ?
O6 Cu1 O7 Cu2 -71.55(8) . . . . ?
O7 Cu1 O7 Cu2 124.71(10) 2_675 . . . ?
N1 Cu1 O7 Cu2 169.2(2) . . . . ?
O4 Cu1 O7 Cu2 33.75(8) . . . . ?
Cu1 Cu1 O7 Cu2 124.71(10) 2_675 . . . ?
O6 Cu1 O7 Cu1 163.74(7) . . . 2_675 ?
O7 Cu1 O7 Cu1 0.0 2_675 . . 2_675 ?
N1 Cu1 O7 Cu1 44.5(3) . . . 2_675 ?
O4 Cu1 O7 Cu1 -90.96(7) . . . 2_675 ?
O7 Cu2 O1 C8 -29.4(2) . . . . ?
O3 Cu2 O1 C8 -130.3(2) . . . . ?
N2 Cu2 O1 C8 155.1(2) 1_566 . . . ?
O5 Cu2 O1 C8 60.1(2) . . . . ?
O7 Cu2 O3 C33 66.23(17) . . . . ?
O1 Cu2 O3 C33 166.88(17) . . . . ?
N2 Cu2 O3 C33 -118.75(18) 1_566 . . . ?
O5 Cu2 O3 C33 -24.06(18) . . . . ?
O7 Cu2 O5 C41 7.18(18) . . . . ?
O3 Cu2 O5 C41 99.76(18) . . . . ?
O1 Cu2 O5 C41 -84.17(18) . . . . ?
N2 Cu2 O5 C41 -170.87(18) 1_566 . . . ?
O7 Cu1 O6 C41 48.65(16) . . . . ?
O7 Cu1 O6 C41 116.6(2) 2_675 . . . ?
N1 Cu1 O6 C41 -144.16(16) . . . . ?
O4 Cu1 O6 C41 -50.80(16) . . . . ?
Cu1 Cu1 O6 C41 62.80(17) 2_675 . . . ?
O7 Cu1 O4 C33 17.58(17) . . . . ?
O6 Cu1 O4 C33 114.64(16) . . . . ?
O7 Cu1 O4 C33 -61.65(17) 2_675 . . . ?
N1 Cu1 O4 C33 -152.16(17) . . . . ?
Cu1 Cu1 O4 C33 -22.65(16) 2_675 . . . ?
O7 Cu1 N1 C11 46.3(3) . . . . ?
O6 Cu1 N1 C11 -73.17(17) . . . . ?
O7 Cu1 N1 C11 89.80(16) 2_675 . . . ?
O4 Cu1 N1 C11 -177.74(16) . . . . ?
Cu1 Cu1 N1 C11 81.52(17) 2_675 . . . ?
O7 Cu1 N1 C15 -126.7(3) . . . . ?
O6 Cu1 N1 C15 113.84(17) . . . . ?
O7 Cu1 N1 C15 -83.19(17) 2_675 . . . ?
O4 Cu1 N1 C15 9.27(17) . . . . ?
Cu1 Cu1 N1 C15 -91.47(17) 2_675 . . . ?
C6 C1 C2 C6 -0.1(4) . . . 2_786 ?
C7 C1 C2 C6 176.7(2) . . . 2_786 ?
C2 C1 C6 C2 0.1(4) . . . 2_786 ?
C7 C1 C6 C2 -176.8(2) . . . 2_786 ?
C6 C1 C7 C8 105.6(3) . . . . ?
C2 C1 C7 C8 -71.1(3) . . . . ?
Cu2 O1 C8 O2 8.8(4) . . . . ?
Cu2 O1 C8 C7 -173.75(17) . . . . ?
C1 C7 C8 O2 -152.1(2) . . . . ?
C1 C7 C8 O1 30.2(3) . . . . ?
C15 N1 C11 C12 0.0(3) . . . . ?
Cu1 N1 C11 C12 -173.30(17) . . . . ?
N1 C11 C12 C13 -1.7(4) . . . . ?
C11 C12 C13 C14 2.0(3) . . . . ?
C11 C12 C13 C21 -174.3(2) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C21 C13 C14 C15 175.8(2) . . . . ?
C11 N1 C15 C14 1.3(3) . . . . ?
Cu1 N1 C15 C14 174.44(17) . . . . ?
C13 C14 C15 N1 -1.0(4) . . . . ?
C20 N2 C16 C17 -1.0(4) . . . . ?
Cu2 N2 C16 C17 178.94(19) 1_544 . . . ?
N2 C16 C17 C18 -1.3(4) . . . . ?
C16 C17 C18 C19 2.2(4) . . . . ?
C16 C17 C18 C23 -175.8(2) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C23 C18 C19 C20 177.0(2) . . . . ?
C16 N2 C20 C19 2.4(4) . . . . ?
Cu2 N2 C20 C19 -177.6(2) 1_544 . . . ?
C18 C19 C20 N2 -1.4(4) . . . . ?
C12 C13 C21 C22 -26.3(3) . . . . ?
C14 C13 C21 C22 157.4(2) . . . . ?
C13 C21 C22 C23 171.0(2) . . . . ?
C19 C18 C23 C22 99.5(3) . . . . ?
C17 C18 C23 C22 -82.7(3) . . . . ?
C21 C22 C23 C18 171.0(2) . . . . ?
C35 C31 C32 C33 -111.6(3) . . . . ?
C34 C31 C32 C33 67.3(3) . . . . ?
Cu1 O4 C33 O3 -27.8(3) . . . . ?
Cu1 O4 C33 C32 154.66(17) . . . . ?
Cu2 O3 C33 O4 -20.6(3) . . . . ?
Cu2 O3 C33 C32 157.07(16) . . . . ?
C31 C32 C33 O4 -16.0(3) . . . . ?
C31 C32 C33 O3 166.2(2) . . . . ?
C35 C31 C34 C35 0.1(4) . . . 2_565 ?
C32 C31 C34 C35 -178.8(2) . . . 2_565 ?
C34 C31 C35 C34 -0.1(4) . . . 2_565 ?
C32 C31 C35 C34 178.8(2) . . . 2_565 ?
Cu2 O5 C41 O6 -37.0(3) . . . . ?
Cu2 O5 C41 C42 143.12(17) . . . . ?
Cu1 O6 C41 O5 2.4(3) . . . . ?
Cu1 O6 C41 C42 -177.69(14) . . . . ?
O5 C41 C42 C43 12.1(3) . . . . ?
O6 C41 C42 C43 -167.83(19) . . . . ?
C41 C42 C43 C44 -67.2(3) . . . . ?
C41 C42 C43 C45 112.3(2) . . . . ?
C45 C43 C44 C45 -0.2(4) . . . 2_776 ?
C42 C43 C44 C45 179.3(2) . . . 2_776 ?
C44 C43 C45 C44 0.2(4) . . . 2_776 ?
C42 C43 C45 C44 -179.3(2) . . . 2_776 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O2 0.833(16) 1.822(17) 2.633(2) 164(2) .
O1W H1WB O6 0.88(4) 2.54(5) 3.189(3) 131(4) .
O1W H1WA O2 0.86(6) 2.02(3) 2.811(3) 153(5) .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.061