# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'A Cheetham'
_publ_contact_author_email       AKC30@CAM.AC.UK

_publ_section_title              
;
Structural and Chemical Complexity in Multicomponent
Inorganic-Organic Framework Materials
;
loop_
_publ_author_name
'A Cheetham'
'Russell Feller'

# Attachment 'CrystEngComm_revised.cif'

data_peacockm
_database_code_depnum_ccdc_archive 'CCDC 702915'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H21 Cu N2 O12.50 Zn'
_chemical_formula_weight         690.36

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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)/n

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

_cell_length_a                   9.6780(12)
_cell_length_b                   11.9246(16)
_cell_length_c                   22.738(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.508(4)
_cell_angle_gamma                90.00
_cell_volume                     2611.9(6)
_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       Block
_exptl_crystal_colour            Blue-green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2262
_exptl_absorpt_correction_T_max  0.2900
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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            20027
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_sigmaI/netI    0.1663
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.19
_reflns_number_total             4706
_reflns_number_gt                2148
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0407P)²+0.0000P] where P=(Fo²+2Fc²)/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         4706
_refine_ls_number_parameters     404
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_restrained_S_all      0.811
_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 0.49495(8) 0.23040(6) 0.17546(4) 0.0320(3) Uani 1 1 d . . .
Zn1 Zn 0.26170(7) 1.11526(6) 0.05610(4) 0.0339(3) Uani 1 1 d D . .
O1 O 0.7001(4) 0.2541(3) 0.18791(19) 0.0333(11) Uani 1 1 d . . .
O2 O 0.6046(4) 0.0907(3) 0.1946(2) 0.0380(12) Uani 1 1 d . . .
O3 O 1.2434(4) 0.2592(4) 0.2518(2) 0.0484(14) Uani 1 1 d . . .
O4 O 1.3175(4) 0.1609(3) 0.1772(2) 0.0347(12) Uani 1 1 d . . .
O5 O 1.0040(4) -0.1818(3) 0.2086(2) 0.0349(12) Uani 1 1 d . . .
H5 H 1.0857 -0.2010 0.2134 0.052 Uiso 1 1 calc R . .
O6 O -0.0298(4) 1.0725(3) 0.0581(2) 0.0393(13) Uani 1 1 d . . .
O7 O 0.1138(4) 1.2163(3) 0.06778(19) 0.0361(12) Uani 1 1 d . . .
O8 O -0.5484(4) 1.1756(3) 0.06758(19) 0.0304(11) Uani 1 1 d . . .
O9 O -0.6073(4) 1.3139(4) 0.0047(2) 0.0429(13) Uani 1 1 d . . .
O10 O -0.1710(4) 1.5559(3) 0.0274(2) 0.0425(13) Uani 1 1 d . . .
H10 H -0.2351 1.5876 0.0079 0.064 Uiso 1 1 calc R . .
O11 O 0.2311(5) 1.0828(4) -0.0323(2) 0.0430(13) Uani 1 1 d D . .
H11B H 0.168(5) 1.039(4) -0.0418(11) 0.062(19) Uiso 1 1 d D . .
H11A H 0.222(6) 1.140(2) -0.0530(10) 0.062(19) Uiso 1 1 d D . .
O12 O 0.6757(7) 0.2412(5) 0.3884(3) 0.0715(18) Uani 1 1 d D . .
H12A H 0.650(9) 0.183(5) 0.403(4) 0.14(3) Uiso 1 1 d D . .
H12B H 0.620(8) 0.259(7) 0.361(3) 0.14(3) Uiso 1 1 d D . .
N1 N 0.4437(5) 0.3859(4) 0.1542(2) 0.0260(13) Uani 1 1 d . . .
N2 N 0.2944(5) 0.9558(4) 0.0816(2) 0.0298(14) Uani 1 1 d . . .
C1 C 0.9961(6) -0.0671(5) 0.2070(3) 0.0231(15) Uani 1 1 d . . .
C2 C 0.8670(6) -0.0190(5) 0.2022(3) 0.0302(17) Uani 1 1 d . . .
H2 H 0.7880 -0.0638 0.1994 0.036 Uiso 1 1 calc R . .
C3 C 0.8544(6) 0.0963(5) 0.2015(3) 0.0254(16) Uani 1 1 d . . .
C4 C 0.9706(6) 0.1633(5) 0.2063(3) 0.0269(16) Uani 1 1 d . . .
H4 H 0.9620 0.2409 0.2072 0.032 Uiso 1 1 calc R . .
C5 C 1.1008(6) 0.1138(5) 0.2099(3) 0.0218(15) Uani 1 1 d . . .
C6 C 1.1111(6) -0.0019(5) 0.2089(3) 0.0299(17) Uani 1 1 d . . .
H6 H 1.1981 -0.0353 0.2095 0.036 Uiso 1 1 calc R . .
C7 C 0.7134(7) 0.1506(6) 0.1944(3) 0.0303(17) Uani 1 1 d . . .
C8 C 1.2299(6) 0.1847(5) 0.2136(3) 0.0267(16) Uani 1 1 d . . .
C11 C 0.5415(7) 0.4651(5) 0.1572(3) 0.0297(17) Uani 1 1 d . . .
H11 H 0.6326 0.4440 0.1688 0.036 Uiso 1 1 calc R . .
C12 C 0.3163(7) 0.4208(5) 0.1364(3) 0.0331(18) Uani 1 1 d . . .
H12 H 0.2455 0.3677 0.1332 0.040 Uiso 1 1 calc R . .
C13 C 0.5159(6) 0.5752(5) 0.1442(3) 0.0315(17) Uani 1 1 d . . .
H13 H 0.5887 0.6264 0.1478 0.038 Uiso 1 1 calc R . .
C14 C 0.2820(7) 0.5302(5) 0.1223(3) 0.0360(18) Uani 1 1 d . . .
H14 H 0.1904 0.5492 0.1105 0.043 Uiso 1 1 calc R . .
C15 C 0.3837(6) 0.6115(5) 0.1259(3) 0.0263(15) Uani 1 1 d . . .
C16 C 0.3519(6) 0.7314(5) 0.1114(3) 0.0275(16) Uani 1 1 d . . .
C17 C 0.4568(7) 0.8095(5) 0.1086(3) 0.043(2) Uani 1 1 d . . .
H17 H 0.5489 0.7878 0.1167 0.052 Uiso 1 1 calc R . .
C18 C 0.2185(6) 0.7690(5) 0.0989(3) 0.0290(16) Uani 1 1 d . . .
H18 H 0.1446 0.7195 0.1004 0.035 Uiso 1 1 calc R . .
C19 C 0.4257(7) 0.9183(5) 0.0941(3) 0.046(2) Uani 1 1 d . . .
H19 H 0.4983 0.9690 0.0927 0.056 Uiso 1 1 calc R . .
C20 C 0.1933(6) 0.8794(5) 0.0842(3) 0.0294(16) Uani 1 1 d . . .
H20 H 0.1017 0.9023 0.0757 0.035 Uiso 1 1 calc R . .
C21 C -0.2044(6) 1.4454(5) 0.0346(3) 0.0266(16) Uani 1 1 d . . .
C22 C -0.0971(6) 1.3689(5) 0.0456(3) 0.0291(17) Uani 1 1 d . . .
H22 H -0.0054 1.3929 0.0470 0.035 Uiso 1 1 calc R . .
C23 C -0.1260(6) 1.2582(5) 0.0543(3) 0.0236(15) Uani 1 1 d . . .
C24 C -0.2637(6) 1.2220(5) 0.0517(3) 0.0270(16) Uani 1 1 d . . .
H24 H -0.2826 1.1468 0.0582 0.032 Uiso 1 1 calc R . .
C25 C -0.3707(6) 1.2951(5) 0.0397(3) 0.0231(15) Uani 1 1 d . . .
C26 C -0.3394(6) 1.4077(5) 0.0305(3) 0.0292(17) Uani 1 1 d . . .
H26 H -0.4114 1.4583 0.0213 0.035 Uiso 1 1 calc R . .
C27 C -0.0085(7) 1.1758(5) 0.0608(3) 0.0263(16) Uani 1 1 d . . .
C28 C -0.5201(6) 1.2605(6) 0.0362(3) 0.0282(16) Uani 1 1 d . . .
O13 O -0.0476(17) 0.5117(13) 0.1838(7) 0.161(8) Uani 0.50 1 d P . .


_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 O4 1.911(4) 1_455 ?
Cu1 N1 1.968(5) . ?
Cu1 O1 1.999(4) . ?
Cu1 O2 2.001(4) . ?
Cu1 C7 2.321(6) . ?
Zn1 O7 1.909(4) . ?
Zn1 O8 1.968(4) 1_655 ?
Zn1 N2 2.004(5) . ?
Zn1 O11 2.040(5) . ?
O1 C7 1.248(7) . ?
O2 C7 1.273(7) . ?
O3 C8 1.242(7) . ?
O4 C8 1.272(7) . ?
O4 Cu1 1.911(4) 1_655 ?
O5 C1 1.369(6) . ?
O5 H5 0.8200 . ?
O6 C27 1.250(6) . ?
O7 C27 1.274(6) . ?
O8 C28 1.284(7) . ?
O8 Zn1 1.968(4) 1_455 ?
O9 C28 1.231(7) . ?
O10 C21 1.371(6) . ?
O10 H10 0.8200 . ?
O11 H11B 0.817(18) . ?
O11 H11A 0.826(18) . ?
O12 H12A 0.82(2) . ?
O12 H12B 0.82(2) . ?
N1 C12 1.327(7) . ?
N1 C11 1.335(7) . ?
N2 C20 1.343(7) . ?
N2 C19 1.351(7) . ?
C1 C6 1.355(8) . ?
C1 C2 1.370(8) . ?
C2 C3 1.380(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(7) . ?
C3 C7 1.505(8) . ?
C4 C5 1.386(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(8) . ?
C5 C8 1.504(8) . ?
C6 H6 0.9300 . ?
C11 C13 1.363(8) . ?
C11 H11 0.9300 . ?
C12 C14 1.376(8) . ?
C12 H12 0.9300 . ?
C13 C15 1.377(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.493(8) . ?
C16 C18 1.371(8) . ?
C16 C17 1.383(8) . ?
C17 C19 1.365(8) . ?
C17 H17 0.9300 . ?
C18 C20 1.374(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.376(7) . ?
C21 C22 1.387(8) . ?
C22 C23 1.368(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(7) . ?
C23 C27 1.499(8) . ?
C24 C25 1.361(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(8) . ?
C25 C28 1.498(8) . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 N1 102.01(18) 1_455 . ?
O4 Cu1 O1 160.22(17) 1_455 . ?
N1 Cu1 O1 97.19(18) . . ?
O4 Cu1 O2 95.36(17) 1_455 . ?
N1 Cu1 O2 162.57(19) . . ?
O1 Cu1 O2 65.65(16) . . ?
O4 Cu1 C7 128.5(2) 1_455 . ?
N1 Cu1 C7 129.5(2) . . ?
O1 Cu1 C7 32.51(18) . . ?
O2 Cu1 C7 33.22(18) . . ?
O7 Zn1 O8 117.02(17) . 1_655 ?
O7 Zn1 N2 131.16(19) . . ?
O8 Zn1 N2 100.88(19) 1_655 . ?
O7 Zn1 O11 102.53(19) . . ?
O8 Zn1 O11 104.21(18) 1_655 . ?
N2 Zn1 O11 96.25(19) . . ?
C7 O1 Cu1 88.1(4) . . ?
C7 O2 Cu1 87.3(4) . . ?
C8 O4 Cu1 125.0(4) . 1_655 ?
C1 O5 H5 109.5 . . ?
C27 O7 Zn1 116.3(4) . . ?
C28 O8 Zn1 117.5(4) . 1_455 ?
C21 O10 H10 109.5 . . ?
Zn1 O11 H11B 115(2) . . ?
Zn1 O11 H11A 114(2) . . ?
H11B O11 H11A 109(3) . . ?
H12A O12 H12B 109(4) . . ?
C12 N1 C11 115.3(5) . . ?
C12 N1 Cu1 125.1(4) . . ?
C11 N1 Cu1 119.6(4) . . ?
C20 N2 C19 116.1(5) . . ?
C20 N2 Zn1 124.1(4) . . ?
C19 N2 Zn1 119.6(4) . . ?
C6 C1 O5 121.9(5) . . ?
C6 C1 C2 120.1(6) . . ?
O5 C1 C2 117.9(5) . . ?
C1 C2 C3 119.8(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 C7 119.0(6) . . ?
C2 C3 C7 120.5(6) . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 C8 120.0(5) . . ?
C4 C5 C8 120.7(6) . . ?
C1 C6 C5 120.8(6) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
O1 C7 O2 118.7(6) . . ?
O1 C7 C3 121.3(6) . . ?
O2 C7 C3 120.0(6) . . ?
O1 C7 Cu1 59.4(3) . . ?
O2 C7 Cu1 59.4(3) . . ?
C3 C7 Cu1 175.5(5) . . ?
O3 C8 O4 125.7(6) . . ?
O3 C8 C5 118.2(6) . . ?
O4 C8 C5 116.1(6) . . ?
N1 C11 C13 123.9(6) . . ?
N1 C11 H11 118.1 . . ?
C13 C11 H11 118.1 . . ?
N1 C12 C14 124.3(6) . . ?
N1 C12 H12 117.8 . . ?
C14 C12 H12 117.8 . . ?
C11 C13 C15 120.8(6) . . ?
C11 C13 H13 119.6 . . ?
C15 C13 H13 119.6 . . ?
C12 C14 C15 119.9(6) . . ?
C12 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C13 C15 C14 115.7(6) . . ?
C13 C15 C16 122.3(5) . . ?
C14 C15 C16 122.0(5) . . ?
C18 C16 C17 116.8(6) . . ?
C18 C16 C15 121.9(6) . . ?
C17 C16 C15 121.2(5) . . ?
C19 C17 C16 120.4(6) . . ?
C19 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C18 C20 120.4(6) . . ?
C16 C18 H18 119.8 . . ?
C20 C18 H18 119.8 . . ?
N2 C19 C17 123.1(6) . . ?
N2 C19 H19 118.4 . . ?
C17 C19 H19 118.4 . . ?
N2 C20 C18 123.2(6) . . ?
N2 C20 H20 118.4 . . ?
C18 C20 H20 118.4 . . ?
O10 C21 C26 122.6(5) . . ?
O10 C21 C22 118.2(5) . . ?
C26 C21 C22 119.1(6) . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 C27 118.9(5) . . ?
C24 C23 C27 120.9(5) . . ?
C25 C24 C23 121.0(6) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 118.3(5) . . ?
C24 C25 C28 123.1(6) . . ?
C26 C25 C28 118.6(5) . . ?
C21 C26 C25 121.5(6) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
O6 C27 O7 121.8(6) . . ?
O6 C27 C23 121.4(6) . . ?
O7 C27 C23 116.8(5) . . ?
O9 C28 O8 124.1(6) . . ?
O9 C28 C25 119.6(6) . . ?
O8 C28 C25 116.3(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
O4 Cu1 O1 C7 20.2(7) 1_455 . . . ?
N1 Cu1 O1 C7 -173.7(4) . . . . ?
O2 Cu1 O1 C7 3.1(4) . . . . ?
O4 Cu1 O2 C7 -177.3(4) 1_455 . . . ?
N1 Cu1 O2 C7 7.8(8) . . . . ?
O1 Cu1 O2 C7 -3.0(4) . . . . ?
O8 Zn1 O7 C27 -179.3(4) 1_655 . . . ?
N2 Zn1 O7 C27 -42.7(5) . . . . ?
O11 Zn1 O7 C27 67.3(5) . . . . ?
O4 Cu1 N1 C12 -10.0(6) 1_455 . . . ?
O1 Cu1 N1 C12 174.8(5) . . . . ?
O2 Cu1 N1 C12 164.9(6) . . . . ?
C7 Cu1 N1 C12 170.4(5) . . . . ?
O4 Cu1 N1 C11 170.1(5) 1_455 . . . ?
O1 Cu1 N1 C11 -5.2(5) . . . . ?
O2 Cu1 N1 C11 -15.1(9) . . . . ?
C7 Cu1 N1 C11 -9.6(6) . . . . ?
O7 Zn1 N2 C20 35.6(6) . . . . ?
O8 Zn1 N2 C20 177.1(5) 1_655 . . . ?
O11 Zn1 N2 C20 -77.1(5) . . . . ?
O7 Zn1 N2 C19 -148.3(5) . . . . ?
O8 Zn1 N2 C19 -6.8(5) 1_655 . . . ?
O11 Zn1 N2 C19 99.0(5) . . . . ?
C6 C1 C2 C3 -2.4(10) . . . . ?
O5 C1 C2 C3 178.8(6) . . . . ?
C1 C2 C3 C4 -0.8(10) . . . . ?
C1 C2 C3 C7 178.0(6) . . . . ?
C2 C3 C4 C5 2.1(9) . . . . ?
C7 C3 C4 C5 -176.7(6) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C3 C4 C5 C8 178.4(6) . . . . ?
O5 C1 C6 C5 -177.0(6) . . . . ?
C2 C1 C6 C5 4.2(10) . . . . ?
C4 C5 C6 C1 -2.8(9) . . . . ?
C8 C5 C6 C1 178.4(6) . . . . ?
Cu1 O1 C7 O2 -5.0(6) . . . . ?
Cu1 O1 C7 C3 174.8(5) . . . . ?
Cu1 O2 C7 O1 5.0(6) . . . . ?
Cu1 O2 C7 C3 -174.8(5) . . . . ?
C4 C3 C7 O1 5.9(9) . . . . ?
C2 C3 C7 O1 -173.0(6) . . . . ?
C4 C3 C7 O2 -174.3(6) . . . . ?
C2 C3 C7 O2 6.8(9) . . . . ?
C4 C3 C7 Cu1 104(6) . . . . ?
C2 C3 C7 Cu1 -75(6) . . . . ?
O4 Cu1 C7 O1 -171.4(3) 1_455 . . . ?
N1 Cu1 C7 O1 8.1(5) . . . . ?
O2 Cu1 C7 O1 -174.9(6) . . . . ?
O4 Cu1 C7 O2 3.5(5) 1_455 . . . ?
N1 Cu1 C7 O2 -177.0(3) . . . . ?
O1 Cu1 C7 O2 174.9(6) . . . . ?
O4 Cu1 C7 C3 88(6) 1_455 . . . ?
N1 Cu1 C7 C3 -92(6) . . . . ?
O1 Cu1 C7 C3 -101(6) . . . . ?
O2 Cu1 C7 C3 85(6) . . . . ?
Cu1 O4 C8 O3 2.9(9) 1_655 . . . ?
Cu1 O4 C8 C5 -175.7(4) 1_655 . . . ?
C6 C5 C8 O3 -129.5(7) . . . . ?
C4 C5 C8 O3 51.7(9) . . . . ?
C6 C5 C8 O4 49.3(8) . . . . ?
C4 C5 C8 O4 -129.5(6) . . . . ?
C12 N1 C11 C13 1.1(9) . . . . ?
Cu1 N1 C11 C13 -179.0(5) . . . . ?
C11 N1 C12 C14 -0.9(10) . . . . ?
Cu1 N1 C12 C14 179.2(5) . . . . ?
N1 C11 C13 C15 -1.0(10) . . . . ?
N1 C12 C14 C15 0.6(11) . . . . ?
C11 C13 C15 C14 0.6(10) . . . . ?
C11 C13 C15 C16 179.9(6) . . . . ?
C12 C14 C15 C13 -0.4(10) . . . . ?
C12 C14 C15 C16 -179.7(6) . . . . ?
C13 C15 C16 C18 -173.4(6) . . . . ?
C14 C15 C16 C18 5.9(10) . . . . ?
C13 C15 C16 C17 8.2(10) . . . . ?
C14 C15 C16 C17 -172.5(7) . . . . ?
C18 C16 C17 C19 0.1(10) . . . . ?
C15 C16 C17 C19 178.6(6) . . . . ?
C17 C16 C18 C20 0.2(9) . . . . ?
C15 C16 C18 C20 -178.2(6) . . . . ?
C20 N2 C19 C17 0.0(10) . . . . ?
Zn1 N2 C19 C17 -176.4(6) . . . . ?
C16 C17 C19 N2 -0.3(11) . . . . ?
C19 N2 C20 C18 0.4(9) . . . . ?
Zn1 N2 C20 C18 176.6(5) . . . . ?
C16 C18 C20 N2 -0.5(10) . . . . ?
O10 C21 C22 C23 178.6(6) . . . . ?
C26 C21 C22 C23 -2.5(10) . . . . ?
C21 C22 C23 C24 0.6(9) . . . . ?
C21 C22 C23 C27 174.7(6) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C27 C23 C24 C25 -173.1(6) . . . . ?
C23 C24 C25 C26 -0.5(9) . . . . ?
C23 C24 C25 C28 179.8(6) . . . . ?
O10 C21 C26 C25 -178.1(6) . . . . ?
C22 C21 C26 C25 3.0(10) . . . . ?
C24 C25 C26 C21 -1.5(9) . . . . ?
C28 C25 C26 C21 178.2(6) . . . . ?
Zn1 O7 C27 O6 13.8(8) . . . . ?
Zn1 O7 C27 C23 -164.7(4) . . . . ?
C22 C23 C27 O6 -166.9(6) . . . . ?
C24 C23 C27 O6 7.1(9) . . . . ?
C22 C23 C27 O7 11.6(8) . . . . ?
C24 C23 C27 O7 -174.3(6) . . . . ?
Zn1 O8 C28 O9 8.6(8) 1_455 . . . ?
Zn1 O8 C28 C25 -172.0(4) 1_455 . . . ?
C24 C25 C28 O9 -152.2(6) . . . . ?
C26 C25 C28 O9 28.1(9) . . . . ?
C24 C25 C28 O8 28.4(9) . . . . ?
C26 C25 C28 O8 -151.3(6) . . . . ?

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
O5 H5 O3 0.82 1.83 2.619(6) 162.1 2_745
O10 H10 O9 0.82 1.92 2.691(6) 155.4 3_485
O11 H11B O6 0.817(18) 1.896(19) 2.710(6) 174(5) 3_575
O11 H11A O12 0.826(18) 1.97(2) 2.786(7) 170(4) 4_575
O12 H12A O10 0.82(2) 2.19(4) 2.926(7) 150(8) 2_535
O12 H12B O5 0.82(2) 2.01(2) 2.828(7) 174(8) 2_655

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.19
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.112

#===END

data_medgoldm
_database_code_depnum_ccdc_archive 'CCDC 702916'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Cu2 N4 O16 Zn2'
_chemical_formula_weight         1054.46

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'
Zn Zn 0.2839 1.4301 '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'
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                   10.871(4)
_cell_length_b                   16.511(6)
_cell_length_c                   11.097(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.311(9)
_cell_angle_gamma                90.00
_cell_volume                     1815.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    470
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      25.41

_exptl_crystal_description       Block
_exptl_crystal_colour            Golden
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3802
_exptl_absorpt_correction_T_max  0.4446
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
The poorer quality and smaller volume of the crystal led to relatively low
diffraction intensities and an unusually high value of Rint, even when
long frame acquisition times were used. No variations on the synthesis
conditions yielded larger or better-diffracting crystals, with almost all
growing as thin needles. The thermal ellipsoids are thus somewhat irregular,
with some atoms restrained to approximate isotropic behavior, but the
regularity and planarity of the aromatic rings in the final structure
indicate reasonable atomic coordinates.
;

_diffrn_ambient_temperature      298(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            13784
_diffrn_reflns_av_R_equivalents  0.3186
_diffrn_reflns_av_sigmaI/netI    0.4515
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.19
_reflns_number_total             3254
_reflns_number_gt                811
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0540P)²+0.0000P] where P=(Fo²+2Fc²)/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         3254
_refine_ls_number_parameters     287
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.2820
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   0.722
_refine_ls_restrained_S_all      0.721
_refine_ls_shift/su_max          0.003
_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
Zn1 Zn 0.49717(16) 0.16478(11) 0.46783(17) 0.0471(6) Uani 1 1 d D . .
Cu1 Cu 0.58725(16) 0.07476(12) 0.85759(19) 0.0516(6) Uani 1 1 d . . .
O5 O -0.0896(9) 0.0911(6) 0.5161(9) 0.056(3) Uani 1 1 d . . .
H5 H -0.1583 0.1041 0.5247 0.083 Uiso 1 1 calc R . .
O2 O 0.2157(9) 0.2321(7) 0.2276(10) 0.058(3) Uani 1 1 d D . .
O8 O 0.4825(8) 0.2412(7) 0.3170(8) 0.047(3) Uani 1 1 d D . .
H8A H 0.507(8) 0.251(8) 0.259(7) 0.047 Uiso 1 1 d D . .
H8B H 0.4013(17) 0.245(6) 0.284(9) 0.047 Uiso 1 1 d D . .
O6 O 0.4936(9) -0.0591(6) 0.6298(10) 0.047(3) Uani 1 1 d . . .
O3 O -0.2780(9) 0.3175(7) 0.0587(9) 0.059(3) Uani 1 1 d . . .
O4 O -0.4040(9) 0.2522(5) 0.1305(8) 0.040(3) Uani 1 1 d . . .
O7 O 0.5072(9) 0.0754(6) 0.6118(10) 0.050(3) Uani 1 1 d . . .
O1 O 0.3022(10) 0.1745(6) 0.4257(10) 0.064(3) Uani 1 1 d . . .
N1 N 0.7690(10) 0.0734(8) 0.8740(11) 0.046(3) Uani 1 1 d . . .
N2 N 0.4204(11) 0.0725(7) 0.8741(12) 0.039(3) Uani 1 1 d U . .
C8 C -0.2876(15) 0.2680(10) 0.1374(15) 0.044(4) Uani 1 1 d . . .
C17 C 0.1667(12) 0.0728(8) 0.8793(13) 0.028(3) Uani 1 1 d . . .
C18 C 0.2768(13) 0.1090(8) 0.9785(14) 0.039(4) Uani 1 1 d . . .
H18 H 0.2682 0.1343 1.0495 0.047 Uiso 1 1 calc R . .
C16 C 0.1845(13) 0.0408(9) 0.7738(14) 0.048(5) Uani 1 1 d . . .
H16 H 0.1119 0.0189 0.7025 0.058 Uiso 1 1 calc R . .
C1 C -0.0411(13) 0.2322(7) 0.2344(12) 0.029(4) Uani 1 1 d . . .
H1 H -0.0292 0.2626 0.1694 0.034 Uiso 1 1 calc R . .
C6 C -0.1710(14) 0.2248(8) 0.2301(15) 0.039(4) Uani 1 1 d . . .
C2 C 0.0704(13) 0.1960(8) 0.3316(13) 0.030(4) Uani 1 1 d . . .
C19 C 0.4026(13) 0.1067(8) 0.9693(15) 0.043(4) Uani 1 1 d . . .
H19 H 0.4763 0.1312 1.0358 0.052 Uiso 1 1 calc R . .
C3 C 0.0530(13) 0.1508(8) 0.4240(13) 0.038(4) Uani 1 1 d U . .
H3 H 0.1276 0.1282 0.4923 0.045 Uiso 1 1 calc R . .
C12 C 1.0262(13) 0.0713(9) 0.8782(13) 0.036(4) Uani 1 1 d U . .
C10 C 0.8049(14) 0.0191(9) 0.8058(14) 0.044(4) Uani 1 1 d U . .
H10 H 0.7406 -0.0188 0.7566 0.053 Uiso 1 1 calc R . .
C14 C 0.8611(13) 0.1260(8) 0.9468(13) 0.035(4) Uani 1 1 d . . .
H14 H 0.8384 0.1631 0.9974 0.042 Uiso 1 1 calc R . .
C20 C 0.4994(14) 0.0055(14) 0.5728(16) 0.059(5) Uani 1 1 d . . .
C5 C -0.1835(13) 0.1778(8) 0.3276(13) 0.030(4) Uani 1 1 d U . .
H5A H -0.2674 0.1739 0.3310 0.036 Uiso 1 1 calc R . .
C4 C -0.0776(14) 0.1373(8) 0.4183(15) 0.043(4) Uani 1 1 d . . .
C7 C 0.2024(16) 0.2021(10) 0.3230(18) 0.051(5) Uani 1 1 d . . .
C13 C 0.9888(14) 0.1283(8) 0.9508(13) 0.041(4) Uani 1 1 d . . .
H13 H 1.0501 0.1673 1.0013 0.050 Uiso 1 1 calc R . .
C15 C 0.3140(15) 0.0416(9) 0.7747(14) 0.055(5) Uani 1 1 d . . .
H15 H 0.3257 0.0197 0.7030 0.066 Uiso 1 1 calc R . .
C11 C 0.9313(12) 0.0148(8) 0.8028(13) 0.040(4) Uani 1 1 d . . .
H11 H 0.9511 -0.0239 0.7527 0.048 Uiso 1 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
Zn1 O1 1.980(9) . ?
Zn1 O8 2.050(9) . ?
Zn1 O6 2.078(9) 3_656 ?
Zn1 O7 2.144(10) . ?
Zn1 O4 2.167(9) 4_666 ?
Zn1 O3 2.246(9) 4_666 ?
Zn1 C8 2.573(17) 4_666 ?
Cu1 N2 1.897(10) . ?
Cu1 N1 1.908(10) . ?
O5 C4 1.375(15) . ?
O5 H5 0.8200 . ?
O2 C7 1.230(16) . ?
O8 H8A 0.80(2) . ?
O8 H8B 0.808(18) . ?
O6 C20 1.26(2) . ?
O6 Zn1 2.078(9) 3_656 ?
O3 C8 1.231(15) . ?
O3 Zn1 2.246(9) 4_465 ?
O4 C8 1.264(15) . ?
O4 Zn1 2.167(9) 4_465 ?
O7 C20 1.22(2) . ?
O1 C7 1.291(16) . ?
N1 C14 1.320(15) . ?
N1 C10 1.331(15) . ?
N2 C19 1.280(15) . ?
N2 C15 1.328(15) . ?
C8 C6 1.449(18) . ?
C8 Zn1 2.573(17) 4_465 ?
C17 C16 1.368(16) . ?
C17 C18 1.385(16) . ?
C17 C12 1.522(16) 1_455 ?
C18 C19 1.413(16) . ?
C18 H18 0.9300 . ?
C16 C15 1.404(17) . ?
C16 H16 0.9300 . ?
C1 C2 1.383(15) . ?
C1 C6 1.398(15) . ?
C1 H1 0.9300 . ?
C6 C5 1.384(16) . ?
C2 C3 1.343(15) . ?
C2 C7 1.481(18) . ?
C19 H19 0.9300 . ?
C3 C4 1.413(16) . ?
C3 H3 0.9300 . ?
C12 C11 1.386(17) . ?
C12 C13 1.405(16) . ?
C12 C17 1.522(16) 1_655 ?
C10 C11 1.390(16) . ?
C10 H10 0.9300 . ?
C14 C13 1.370(16) . ?
C14 H14 0.9300 . ?
C20 C20 1.63(3) 3_656 ?
C5 C4 1.353(16) . ?
C5 H5A 0.9300 . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C11 H11 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
O1 Zn1 O8 92.4(4) . . ?
O1 Zn1 O6 102.8(4) . 3_656 ?
O8 Zn1 O6 95.5(4) . 3_656 ?
O1 Zn1 O7 87.3(4) . . ?
O8 Zn1 O7 174.4(4) . . ?
O6 Zn1 O7 79.2(4) 3_656 . ?
O1 Zn1 O4 105.1(4) . 4_666 ?
O8 Zn1 O4 97.8(4) . 4_666 ?
O6 Zn1 O4 148.4(4) 3_656 4_666 ?
O7 Zn1 O4 87.6(4) . 4_666 ?
O1 Zn1 O3 163.0(4) . 4_666 ?
O8 Zn1 O3 89.5(3) . 4_666 ?
O6 Zn1 O3 93.8(4) 3_656 4_666 ?
O7 Zn1 O3 92.5(4) . 4_666 ?
O4 Zn1 O3 57.9(3) 4_666 4_666 ?
O1 Zn1 C8 134.5(5) . 4_666 ?
O8 Zn1 C8 94.2(4) . 4_666 ?
O6 Zn1 C8 121.2(5) 3_656 4_666 ?
O7 Zn1 C8 90.0(4) . 4_666 ?
O4 Zn1 C8 29.4(4) 4_666 4_666 ?
O3 Zn1 C8 28.6(3) 4_666 4_666 ?
N2 Cu1 N1 169.8(5) . . ?
C4 O5 H5 109.5 . . ?
Zn1 O8 H8A 146(9) . . ?
Zn1 O8 H8B 97(6) . . ?
H8A O8 H8B 106(4) . . ?
C20 O6 Zn1 115.3(12) . 3_656 ?
C8 O3 Zn1 90.6(9) . 4_465 ?
C8 O4 Zn1 93.4(10) . 4_465 ?
C20 O7 Zn1 114.2(12) . . ?
C7 O1 Zn1 131.8(10) . . ?
C14 N1 C10 117.7(11) . . ?
C14 N1 Cu1 123.1(10) . . ?
C10 N1 Cu1 119.2(10) . . ?
C19 N2 C15 118.6(12) . . ?
C19 N2 Cu1 123.1(11) . . ?
C15 N2 Cu1 117.9(10) . . ?
O3 C8 O4 118.0(15) . . ?
O3 C8 C6 121.8(14) . . ?
O4 C8 C6 120.2(15) . . ?
O3 C8 Zn1 60.8(8) . 4_465 ?
O4 C8 Zn1 57.2(8) . 4_465 ?
C6 C8 Zn1 176.0(11) . 4_465 ?
C16 C17 C18 117.8(12) . . ?
C16 C17 C12 118.8(13) . 1_455 ?
C18 C17 C12 123.3(13) . 1_455 ?
C17 C18 C19 118.4(13) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C17 C16 C15 119.0(13) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C2 C1 C6 122.5(13) . . ?
C2 C1 H1 118.8 . . ?
C6 C1 H1 118.8 . . ?
C5 C6 C1 116.5(13) . . ?
C5 C6 C8 119.5(12) . . ?
C1 C6 C8 123.8(14) . . ?
C3 C2 C1 118.8(12) . . ?
C3 C2 C7 122.1(13) . . ?
C1 C2 C7 118.8(13) . . ?
N2 C19 C18 123.5(13) . . ?
N2 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C2 C3 C4 120.6(13) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C11 C12 C13 118.5(12) . . ?
C11 C12 C17 120.7(13) . 1_655 ?
C13 C12 C17 120.8(13) . 1_655 ?
N1 C10 C11 124.9(13) . . ?
N1 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
N1 C14 C13 122.8(13) . . ?
N1 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
O7 C20 O6 129.3(17) . . ?
O7 C20 C20 115(2) . 3_656 ?
O6 C20 C20 115(2) . 3_656 ?
C4 C5 C6 122.1(13) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C4 O5 122.2(13) . . ?
C5 C4 C3 119.1(14) . . ?
O5 C4 C3 118.2(13) . . ?
O2 C7 O1 123.2(14) . . ?
O2 C7 C2 122.9(15) . . ?
O1 C7 C2 113.8(15) . . ?
C14 C13 C12 119.4(13) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
N2 C15 C16 122.5(14) . . ?
N2 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C12 C11 C10 116.7(13) . . ?
C12 C11 H11 121.7 . . ?
C10 C11 H11 121.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn1 O7 C20 96.4(11) . . . . ?
O8 Zn1 O7 C20 9(4) . . . . ?
O6 Zn1 O7 C20 -7.2(10) 3_656 . . . ?
O4 Zn1 O7 C20 -158.4(10) 4_666 . . . ?
O3 Zn1 O7 C20 -100.6(10) 4_666 . . . ?
C8 Zn1 O7 C20 -129.1(11) 4_666 . . . ?
O8 Zn1 O1 C7 14.8(14) . . . . ?
O6 Zn1 O1 C7 -81.4(14) 3_656 . . . ?
O7 Zn1 O1 C7 -159.6(14) . . . . ?
O4 Zn1 O1 C7 113.5(14) 4_666 . . . ?
O3 Zn1 O1 C7 110.7(17) 4_666 . . . ?
C8 Zn1 O1 C7 113.0(14) 4_666 . . . ?
N2 Cu1 N1 C14 -63(4) . . . . ?
N2 Cu1 N1 C10 120(3) . . . . ?
N1 Cu1 N2 C19 43(4) . . . . ?
N1 Cu1 N2 C15 -145(3) . . . . ?
Zn1 O3 C8 O4 0.3(14) 4_465 . . . ?
Zn1 O3 C8 C6 176.4(12) 4_465 . . . ?
Zn1 O4 C8 O3 -0.3(14) 4_465 . . . ?
Zn1 O4 C8 C6 -176.5(11) 4_465 . . . ?
C16 C17 C18 C19 -4(2) . . . . ?
C12 C17 C18 C19 180.0(12) 1_455 . . . ?
C18 C17 C16 C15 4(2) . . . . ?
C12 C17 C16 C15 -179.6(13) 1_455 . . . ?
C2 C1 C6 C5 -1.0(19) . . . . ?
C2 C1 C6 C8 173.9(13) . . . . ?
O3 C8 C6 C5 171.7(13) . . . . ?
O4 C8 C6 C5 -12(2) . . . . ?
Zn1 C8 C6 C5 -60(16) 4_465 . . . ?
O3 C8 C6 C1 -3(2) . . . . ?
O4 C8 C6 C1 172.9(13) . . . . ?
Zn1 C8 C6 C1 125(15) 4_465 . . . ?
C6 C1 C2 C3 1.2(19) . . . . ?
C6 C1 C2 C7 175.6(13) . . . . ?
C15 N2 C19 C18 4(2) . . . . ?
Cu1 N2 C19 C18 176.5(10) . . . . ?
C17 C18 C19 N2 0(2) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C7 C2 C3 C4 -171.1(13) . . . . ?
C14 N1 C10 C11 -2(2) . . . . ?
Cu1 N1 C10 C11 175.9(11) . . . . ?
C10 N1 C14 C13 2(2) . . . . ?
Cu1 N1 C14 C13 -175.3(10) . . . . ?
Zn1 O7 C20 O6 -175.0(12) . . . . ?
Zn1 O7 C20 C20 6.7(19) . . . 3_656 ?
Zn1 O6 C20 O7 -173.4(13) 3_656 . . . ?
Zn1 O6 C20 C20 4.8(19) 3_656 . . 3_656 ?
C1 C6 C5 C4 -3.6(19) . . . . ?
C8 C6 C5 C4 -178.8(13) . . . . ?
C6 C5 C4 O5 179.4(12) . . . . ?
C6 C5 C4 C3 8(2) . . . . ?
C2 C3 C4 C5 -7(2) . . . . ?
C2 C3 C4 O5 -179.5(11) . . . . ?
Zn1 O1 C7 O2 -3(2) . . . . ?
Zn1 O1 C7 C2 178.5(9) . . . . ?
C3 C2 C7 O2 168.0(14) . . . . ?
C1 C2 C7 O2 -6(2) . . . . ?
C3 C2 C7 O1 -13(2) . . . . ?
C1 C2 C7 O1 172.5(12) . . . . ?
N1 C14 C13 C12 -2(2) . . . . ?
C11 C12 C13 C14 0.9(19) . . . . ?
C17 C12 C13 C14 179.3(12) 1_655 . . . ?
C19 N2 C15 C16 -4(2) . . . . ?
Cu1 N2 C15 C16 -176.6(11) . . . . ?
C17 C16 C15 N2 0(2) . . . . ?
C13 C12 C11 C10 -0.3(19) . . . . ?
C17 C12 C11 C10 -178.7(12) 1_655 . . . ?
N1 C10 C11 C12 1(2) . . . . ?

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
O5 H5 O3 0.82 1.98 2.738(13) 153.6 4_566
O8 H8A O4 0.80(2) 2.03(3) 2.817(12) 167(12) 1_655
O8 H8B O2 0.808(18) 1.862(18) 2.655(12) 167(9) .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.19
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.128

#===END

data_bigbrnm
_database_code_depnum_ccdc_archive 'CCDC 702917'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Cu2 N4 O10 Zn'
_chemical_formula_weight         865.04

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'
Zn Zn 0.2839 1.4301 '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                   14.7793(10)
_cell_length_b                   12.1709(8)
_cell_length_c                   17.6764(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.351(2)
_cell_angle_gamma                90.00
_cell_volume                     3153.5(4)
_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       Block
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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            26109
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.10
_reflns_number_total             6698
_reflns_number_gt                4923
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0592P)²+3.8010P] where P=(Fo²+2Fc²)/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         6698
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.97358(4) -0.05518(5) 0.65303(3) 0.05004(19) Uani 1 1 d . . .
Cu2 Cu 0.54117(4) 0.08742(5) 0.83997(3) 0.04416(17) Uani 1 1 d . . .
Zn1 Zn 0.74278(3) -0.01267(4) 0.75623(2) 0.02512(13) Uani 1 1 d . . .
O1 O 1.28806(18) 0.3026(3) 0.86389(16) 0.0415(7) Uani 1 1 d . . .
O2 O 1.18261(18) 0.3624(2) 0.77256(16) 0.0386(7) Uani 1 1 d . . .
O3 O 0.9122(2) 0.0974(3) 0.71265(16) 0.0418(7) Uani 1 1 d . . .
O4 O 0.84076(18) 0.0721(2) 0.81554(16) 0.0356(7) Uani 1 1 d . . .
O5 O 1.0840(2) 0.1139(3) 1.03540(16) 0.0480(8) Uani 1 1 d . . .
H5 H 1.1371 0.1180 1.0555 0.072 Uiso 1 1 calc R . .
O6 O 0.2595(2) 0.3630(3) 0.59520(18) 0.0601(10) Uani 1 1 d . . .
O7 O 0.35663(18) 0.4231(2) 0.69168(15) 0.0329(6) Uani 1 1 d . . .
O8 O 0.62568(19) 0.1732(2) 0.75919(15) 0.0374(7) Uani 1 1 d . . .
O9 O 0.67015(17) 0.0643(2) 0.67022(15) 0.0334(6) Uani 1 1 d . . .
O10 O 0.4531(2) 0.1375(3) 0.43642(15) 0.0473(8) Uani 1 1 d . . .
H10 H 0.4065 0.1609 0.4116 0.071 Uiso 1 1 calc R . .
N1 N 0.9004(2) -0.0358(3) 0.55635(18) 0.0390(9) Uani 1 1 d . . .
N2 N 0.4370(2) 0.0497(3) 0.76845(18) 0.0349(8) Uani 1 1 d . . .
N3 N 0.6184(2) 0.1242(3) 0.93216(19) 0.0380(8) Uani 1 1 d . . .
N4 N 1.0602(2) -0.1024(3) 0.73622(19) 0.0373(8) Uani 1 1 d . . .
C1 C 1.2107(3) 0.3010(3) 0.8285(2) 0.0284(8) Uani 1 1 d . . .
C2 C 1.1399(2) 0.2237(3) 0.8539(2) 0.0269(8) Uani 1 1 d . . .
C3 C 1.0625(3) 0.1930(3) 0.8058(2) 0.0277(8) Uani 1 1 d . . .
H3 H 1.0579 0.2087 0.7540 0.033 Uiso 1 1 calc R . .
C4 C 0.9920(2) 0.1391(3) 0.8350(2) 0.0284(8) Uani 1 1 d . . .
C5 C 0.9082(3) 0.1017(3) 0.7831(2) 0.0293(8) Uani 1 1 d . . .
C6 C 0.9992(3) 0.1154(3) 0.9129(2) 0.0320(9) Uani 1 1 d . . .
H6 H 0.9508 0.0829 0.9334 0.038 Uiso 1 1 calc R . .
C7 C 1.0795(3) 0.1409(3) 0.9593(2) 0.0331(9) Uani 1 1 d . . .
C8 C 1.1494(3) 0.1938(3) 0.9304(2) 0.0297(8) Uani 1 1 d . . .
H8 H 1.2031 0.2097 0.9619 0.036 Uiso 1 1 calc R . .
C11 C 0.6193(2) 0.1387(3) 0.6926(2) 0.0269(8) Uani 1 1 d . . .
C12 C 0.5444(3) 0.1837(3) 0.6344(2) 0.0279(8) Uani 1 1 d . . .
C13 C 0.4833(3) 0.2607(3) 0.6568(2) 0.0297(8) Uani 1 1 d . . .
H13 H 0.4919 0.2894 0.7060 0.036 Uiso 1 1 calc R . .
C14 C 0.4094(2) 0.2945(3) 0.6055(2) 0.0273(8) Uani 1 1 d . . .
C15 C 0.3358(3) 0.3648(3) 0.6318(2) 0.0287(8) Uani 1 1 d . . .
C16 C 0.3990(3) 0.2542(3) 0.5313(2) 0.0321(9) Uani 1 1 d . . .
H16 H 0.3502 0.2777 0.4966 0.039 Uiso 1 1 calc R . .
C17 C 0.4607(3) 0.1793(3) 0.5087(2) 0.0317(9) Uani 1 1 d . . .
C18 C 0.5327(3) 0.1424(3) 0.5608(2) 0.0306(9) Uani 1 1 d . . .
H18 H 0.5729 0.0901 0.5463 0.037 Uiso 1 1 calc R . .
C21 C 0.8223(3) 0.0213(4) 0.5533(2) 0.0459(11) Uani 1 1 d . . .
H21 H 0.8115 0.0618 0.5959 0.055 Uiso 1 1 calc R . .
C22 C 0.7577(3) 0.0224(4) 0.4903(2) 0.0463(12) Uani 1 1 d . . .
H22 H 0.7043 0.0623 0.4914 0.056 Uiso 1 1 calc R . .
C23 C 0.7708(3) -0.0354(3) 0.4246(2) 0.0333(9) Uani 1 1 d . . .
C24 C 0.8524(3) -0.0928(4) 0.4280(2) 0.0387(10) Uani 1 1 d . . .
H24 H 0.8653 -0.1328 0.3859 0.046 Uiso 1 1 calc R . .
C25 C 0.9142(3) -0.0910(4) 0.4931(2) 0.0413(10) Uani 1 1 d . . .
H25 H 0.9683 -0.1300 0.4933 0.050 Uiso 1 1 calc R . .
C26 C 0.4438(3) -0.0175(3) 0.7098(2) 0.0354(9) Uani 1 1 d . . .
H26 H 0.4958 -0.0608 0.7107 0.042 Uiso 1 1 calc R . .
C27 C 0.3773(3) -0.0258(4) 0.6479(2) 0.0349(9) Uani 1 1 d . . .
H27 H 0.3848 -0.0749 0.6090 0.042 Uiso 1 1 calc R . .
C28 C 0.2995(3) 0.0382(3) 0.6431(2) 0.0324(9) Uani 1 1 d . . .
C29 C 0.2919(3) 0.1074(4) 0.7047(2) 0.0414(10) Uani 1 1 d . . .
H29 H 0.2410 0.1523 0.7048 0.050 Uiso 1 1 calc R . .
C30 C 0.3606(3) 0.1091(4) 0.7659(2) 0.0415(11) Uani 1 1 d . . .
H30 H 0.3532 0.1538 0.8073 0.050 Uiso 1 1 calc R . .
C31 C 0.7028(3) 0.1608(4) 0.9301(2) 0.0448(11) Uani 1 1 d . . .
H31 H 0.7197 0.1818 0.8833 0.054 Uiso 1 1 calc R . .
C32 C 0.7668(3) 0.1692(4) 0.9944(2) 0.0418(11) Uani 1 1 d . . .
H32 H 0.8249 0.1962 0.9903 0.050 Uiso 1 1 calc R . .
C33 C 0.7440(3) 0.1371(3) 1.0649(2) 0.0331(9) Uani 1 1 d . . .
C34 C 0.6550(3) 0.1025(4) 1.0671(2) 0.0425(11) Uani 1 1 d . . .
H34 H 0.6359 0.0822 1.1132 0.051 Uiso 1 1 calc R . .
C35 C 0.5953(3) 0.0983(4) 1.0011(3) 0.0446(11) Uani 1 1 d . . .
H35 H 0.5356 0.0763 1.0042 0.053 Uiso 1 1 calc R . .
C36 C 1.1493(3) -0.1213(4) 0.7304(2) 0.0401(10) Uani 1 1 d . . .
H36 H 1.1675 -0.1237 0.6820 0.048 Uiso 1 1 calc R . .
C37 C 1.2141(3) -0.1370(4) 0.7923(2) 0.0380(10) Uani 1 1 d . . .
H37 H 1.2747 -0.1490 0.7855 0.046 Uiso 1 1 calc R . .
C38 C 1.1884(3) -0.1350(3) 0.8655(2) 0.0332(9) Uani 1 1 d . . .
C39 C 1.0960(3) -0.1235(3) 0.8708(2) 0.0366(9) Uani 1 1 d . . .
H39 H 1.0752 -0.1259 0.9182 0.044 Uiso 1 1 calc R . .
C40 C 1.0354(3) -0.1085(3) 0.8059(2) 0.0376(10) Uani 1 1 d . . .
H40 H 0.9737 -0.1022 0.8109 0.045 Uiso 1 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 N4 1.911(3) . ?
Cu1 N1 1.916(3) . ?
Cu1 O3 2.373(3) . ?
Cu2 N2 1.918(3) . ?
Cu2 N3 1.919(3) . ?
Cu2 O8 2.269(3) . ?
Zn1 O4 1.968(3) . ?
Zn1 O9 1.981(3) . ?
Zn1 O2 1.983(3) 2_746 ?
Zn1 O7 1.991(3) 2_646 ?
O1 C1 1.231(4) . ?
O2 C1 1.266(5) . ?
O2 Zn1 1.983(3) 2_756 ?
O3 C5 1.256(5) . ?
O4 C5 1.264(5) . ?
O5 C7 1.378(4) . ?
O5 H5 0.8200 . ?
O6 C15 1.226(5) . ?
O7 C15 1.280(4) . ?
O7 Zn1 1.991(3) 2_656 ?
O8 C11 1.242(4) . ?
O9 C11 1.272(5) . ?
O10 C17 1.367(4) . ?
O10 H10 0.8200 . ?
N1 C21 1.342(6) . ?
N1 C25 1.343(6) . ?
N2 C26 1.335(5) . ?
N2 C30 1.337(5) . ?
N3 C31 1.330(5) . ?
N3 C35 1.344(6) . ?
N4 C40 1.331(5) . ?
N4 C36 1.353(6) . ?
C1 C2 1.517(5) . ?
C2 C3 1.386(5) . ?
C2 C8 1.390(5) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.397(5) . ?
C4 C5 1.514(5) . ?
C6 C7 1.388(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.371(5) . ?
C8 H8 0.9300 . ?
C11 C12 1.514(5) . ?
C12 C18 1.385(5) . ?
C12 C13 1.394(5) . ?
C13 C14 1.389(5) . ?
C13 H13 0.9300 . ?
C14 C16 1.391(5) . ?
C14 C15 1.503(5) . ?
C16 C17 1.384(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(5) . ?
C18 H18 0.9300 . ?
C21 C22 1.372(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(6) . ?
C23 C28 1.481(5) 3_656 ?
C24 C25 1.375(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.377(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(6) . ?
C28 C23 1.481(5) 3_656 ?
C29 C30 1.386(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.387(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(6) . ?
C33 C38 1.483(5) 3_757 ?
C34 C35 1.371(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.372(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.387(6) . ?
C38 C33 1.483(5) 3_757 ?
C39 C40 1.375(5) . ?
C39 H39 0.9300 . ?
C40 H40 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
N4 Cu1 N1 165.82(16) . . ?
N4 Cu1 O3 98.65(13) . . ?
N1 Cu1 O3 95.47(14) . . ?
N2 Cu2 N3 162.81(15) . . ?
N2 Cu2 O8 98.94(12) . . ?
N3 Cu2 O8 96.41(13) . . ?
O4 Zn1 O9 116.76(12) . . ?
O4 Zn1 O2 98.26(12) . 2_746 ?
O9 Zn1 O2 115.49(11) . 2_746 ?
O4 Zn1 O7 119.72(11) . 2_646 ?
O9 Zn1 O7 100.44(11) . 2_646 ?
O2 Zn1 O7 106.58(12) 2_746 2_646 ?
C1 O2 Zn1 121.0(2) . 2_756 ?
C5 O3 Cu1 122.9(3) . . ?
C5 O4 Zn1 118.5(2) . . ?
C7 O5 H5 109.5 . . ?
C15 O7 Zn1 119.2(2) . 2_656 ?
C11 O8 Cu2 117.3(2) . . ?
C11 O9 Zn1 112.4(2) . . ?
C17 O10 H10 109.5 . . ?
C21 N1 C25 116.6(4) . . ?
C21 N1 Cu1 118.9(3) . . ?
C25 N1 Cu1 123.6(3) . . ?
C26 N2 C30 116.9(3) . . ?
C26 N2 Cu2 121.7(3) . . ?
C30 N2 Cu2 119.7(3) . . ?
C31 N3 C35 116.9(4) . . ?
C31 N3 Cu2 120.8(3) . . ?
C35 N3 Cu2 121.5(3) . . ?
C40 N4 C36 116.5(3) . . ?
C40 N4 Cu1 119.4(3) . . ?
C36 N4 Cu1 123.7(3) . . ?
O1 C1 O2 125.3(4) . . ?
O1 C1 C2 119.4(3) . . ?
O2 C1 C2 115.3(3) . . ?
C3 C2 C8 119.9(3) . . ?
C3 C2 C1 122.2(3) . . ?
C8 C2 C1 117.5(3) . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C6 119.9(3) . . ?
C3 C4 C5 120.9(3) . . ?
C6 C4 C5 119.2(3) . . ?
O3 C5 O4 125.3(3) . . ?
O3 C5 C4 118.3(4) . . ?
O4 C5 C4 116.3(3) . . ?
C7 C6 C4 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C4 C6 H6 120.4 . . ?
C8 C7 O5 122.1(3) . . ?
C8 C7 C6 120.8(4) . . ?
O5 C7 C6 117.1(3) . . ?
C7 C8 C2 119.9(3) . . ?
C7 C8 H8 120.0 . . ?
C2 C8 H8 120.0 . . ?
O8 C11 O9 124.0(3) . . ?
O8 C11 C12 118.8(3) . . ?
O9 C11 C12 117.1(3) . . ?
C18 C12 C13 120.2(3) . . ?
C18 C12 C11 120.0(3) . . ?
C13 C12 C11 119.6(3) . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C16 119.6(3) . . ?
C13 C14 C15 120.4(3) . . ?
C16 C14 C15 119.6(3) . . ?
O6 C15 O7 123.6(4) . . ?
O6 C15 C14 118.7(3) . . ?
O7 C15 C14 117.7(3) . . ?
C17 C16 C14 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C14 C16 H16 119.8 . . ?
O10 C17 C16 122.5(3) . . ?
O10 C17 C18 117.6(3) . . ?
C16 C17 C18 119.9(3) . . ?
C12 C18 C17 119.9(4) . . ?
C12 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
N1 C21 C22 122.9(4) . . ?
N1 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 115.5(4) . . ?
C24 C23 C28 122.6(4) . 3_656 ?
C22 C23 C28 121.8(4) . 3_656 ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
N1 C25 C24 123.3(4) . . ?
N1 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
N2 C26 C27 123.0(4) . . ?
N2 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 116.2(4) . . ?
C27 C28 C23 121.9(4) . 3_656 ?
C29 C28 C23 121.8(4) . 3_656 ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
N2 C30 C29 123.4(4) . . ?
N2 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
N3 C31 C32 123.1(4) . . ?
N3 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C33 119.8(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 116.8(4) . . ?
C34 C33 C38 120.8(4) . 3_757 ?
C32 C33 C38 122.3(4) . 3_757 ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
N3 C35 C34 123.5(4) . . ?
N3 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
N4 C36 C37 123.3(4) . . ?
N4 C36 H36 118.3 . . ?
C37 C36 H36 118.3 . . ?
C36 C37 C38 119.5(4) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 116.9(4) . . ?
C39 C38 C33 120.7(4) . 3_757 ?
C37 C38 C33 122.3(4) . 3_757 ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
N4 C40 C39 123.5(4) . . ?
N4 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?

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
N4 Cu1 O3 C5 -29.8(3) . . . . ?
N1 Cu1 O3 C5 151.5(3) . . . . ?
O9 Zn1 O4 C5 -66.2(3) . . . . ?
O2 Zn1 O4 C5 57.8(3) 2_746 . . . ?
O7 Zn1 O4 C5 172.4(3) 2_646 . . . ?
N2 Cu2 O8 C11 -33.2(3) . . . . ?
N3 Cu2 O8 C11 154.6(3) . . . . ?
O4 Zn1 O9 C11 -69.7(3) . . . . ?
O2 Zn1 O9 C11 175.6(2) 2_746 . . . ?
O7 Zn1 O9 C11 61.4(3) 2_646 . . . ?
N4 Cu1 N1 C21 163.6(6) . . . . ?
O3 Cu1 N1 C21 -21.8(4) . . . . ?
N4 Cu1 N1 C25 -4.7(8) . . . . ?
O3 Cu1 N1 C25 169.9(3) . . . . ?
N3 Cu2 N2 C26 -144.7(5) . . . . ?
O8 Cu2 N2 C26 62.3(3) . . . . ?
N3 Cu2 N2 C30 50.6(7) . . . . ?
O8 Cu2 N2 C30 -102.3(3) . . . . ?
N2 Cu2 N3 C31 -168.4(5) . . . . ?
O8 Cu2 N3 C31 -15.2(4) . . . . ?
N2 Cu2 N3 C35 22.1(7) . . . . ?
O8 Cu2 N3 C35 175.2(3) . . . . ?
N1 Cu1 N4 C40 -140.4(6) . . . . ?
O3 Cu1 N4 C40 45.1(3) . . . . ?
N1 Cu1 N4 C36 45.8(8) . . . . ?
O3 Cu1 N4 C36 -128.7(3) . . . . ?
Zn1 O2 C1 O1 -9.3(5) 2_756 . . . ?
Zn1 O2 C1 C2 168.3(2) 2_756 . . . ?
O1 C1 C2 C3 -160.3(4) . . . . ?
O2 C1 C2 C3 21.9(5) . . . . ?
O1 C1 C2 C8 27.1(5) . . . . ?
O2 C1 C2 C8 -150.7(4) . . . . ?
C8 C2 C3 C4 4.3(6) . . . . ?
C1 C2 C3 C4 -168.2(3) . . . . ?
C2 C3 C4 C6 -0.2(6) . . . . ?
C2 C3 C4 C5 -178.1(3) . . . . ?
Cu1 O3 C5 O4 -92.8(4) . . . . ?
Cu1 O3 C5 C4 83.5(4) . . . . ?
Zn1 O4 C5 O3 12.2(5) . . . . ?
Zn1 O4 C5 C4 -164.2(2) . . . . ?
C3 C4 C5 O3 16.1(6) . . . . ?
C6 C4 C5 O3 -161.8(4) . . . . ?
C3 C4 C5 O4 -167.2(4) . . . . ?
C6 C4 C5 O4 14.8(5) . . . . ?
C3 C4 C6 C7 -3.6(6) . . . . ?
C5 C4 C6 C7 174.3(4) . . . . ?
C4 C6 C7 C8 3.4(6) . . . . ?
C4 C6 C7 O5 -178.7(4) . . . . ?
O5 C7 C8 C2 -177.1(4) . . . . ?
C6 C7 C8 C2 0.7(6) . . . . ?
C3 C2 C8 C7 -4.6(6) . . . . ?
C1 C2 C8 C7 168.2(4) . . . . ?
Cu2 O8 C11 O9 -90.5(4) . . . . ?
Cu2 O8 C11 C12 87.0(4) . . . . ?
Zn1 O9 C11 O8 12.2(5) . . . . ?
Zn1 O9 C11 C12 -165.4(3) . . . . ?
O8 C11 C12 C18 -176.6(4) . . . . ?
O9 C11 C12 C18 1.1(5) . . . . ?
O8 C11 C12 C13 -1.4(5) . . . . ?
O9 C11 C12 C13 176.3(3) . . . . ?
C18 C12 C13 C14 1.2(6) . . . . ?
C11 C12 C13 C14 -173.9(3) . . . . ?
C12 C13 C14 C16 -2.4(6) . . . . ?
C12 C13 C14 C15 171.3(3) . . . . ?
Zn1 O7 C15 O6 15.1(5) 2_656 . . . ?
Zn1 O7 C15 C14 -164.6(2) 2_656 . . . ?
C13 C14 C15 O6 -155.6(4) . . . . ?
C16 C14 C15 O6 18.1(6) . . . . ?
C13 C14 C15 O7 24.2(5) . . . . ?
C16 C14 C15 O7 -162.2(4) . . . . ?
C13 C14 C16 C17 1.2(6) . . . . ?
C15 C14 C16 C17 -172.5(4) . . . . ?
C14 C16 C17 O10 180.0(4) . . . . ?
C14 C16 C17 C18 1.2(6) . . . . ?
C13 C12 C18 C17 1.1(6) . . . . ?
C11 C12 C18 C17 176.3(4) . . . . ?
O10 C17 C18 C12 178.8(4) . . . . ?
C16 C17 C18 C12 -2.3(6) . . . . ?
C25 N1 C21 C22 1.6(7) . . . . ?
Cu1 N1 C21 C22 -167.6(4) . . . . ?
N1 C21 C22 C23 -1.0(8) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C21 C22 C23 C28 178.0(4) . . . 3_656 ?
C22 C23 C24 C25 0.3(6) . . . . ?
C28 C23 C24 C25 -177.6(4) 3_656 . . . ?
C21 N1 C25 C24 -1.2(6) . . . . ?
Cu1 N1 C25 C24 167.3(3) . . . . ?
C23 C24 C25 N1 0.4(7) . . . . ?
C30 N2 C26 C27 1.2(6) . . . . ?
Cu2 N2 C26 C27 -163.9(3) . . . . ?
N2 C26 C27 C28 1.2(7) . . . . ?
C26 C27 C28 C29 -1.9(6) . . . . ?
C26 C27 C28 C23 176.6(4) . . . 3_656 ?
C27 C28 C29 C30 0.2(6) . . . . ?
C23 C28 C29 C30 -178.3(4) 3_656 . . . ?
C26 N2 C30 C29 -3.0(7) . . . . ?
Cu2 N2 C30 C29 162.4(4) . . . . ?
C28 C29 C30 N2 2.3(7) . . . . ?
C35 N3 C31 C32 2.3(7) . . . . ?
Cu2 N3 C31 C32 -167.7(4) . . . . ?
N3 C31 C32 C33 0.9(7) . . . . ?
C31 C32 C33 C34 -2.9(7) . . . . ?
C31 C32 C33 C38 174.6(4) . . . 3_757 ?
C32 C33 C34 C35 1.8(7) . . . . ?
C38 C33 C34 C35 -175.7(4) 3_757 . . . ?
C31 N3 C35 C34 -3.5(7) . . . . ?
Cu2 N3 C35 C34 166.5(4) . . . . ?
C33 C34 C35 N3 1.4(8) . . . . ?
C40 N4 C36 C37 -5.4(6) . . . . ?
Cu1 N4 C36 C37 168.7(4) . . . . ?
N4 C36 C37 C38 0.7(7) . . . . ?
C36 C37 C38 C39 3.9(6) . . . . ?
C36 C37 C38 C33 -172.0(4) . . . 3_757 ?
C37 C38 C39 C40 -3.7(6) . . . . ?
C33 C38 C39 C40 172.2(4) 3_757 . . . ?
C36 N4 C40 C39 5.6(6) . . . . ?
Cu1 N4 C40 C39 -168.7(3) . . . . ?
C38 C39 C40 N4 -1.1(7) . . . . ?

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
O5 H5 O6 0.82 1.87 2.688(4) 175.0 4_666
O10 H10 O1 0.82 1.90 2.707(4) 170.0 4_465

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.121

#===END


