# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 634168'
#TrackingRef '1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H34 N4 O6 Zn'
_chemical_formula_sum            'C35 H34 N4 O6 Zn'
_chemical_formula_weight         672.05

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'
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   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   11.025(2)
_cell_length_b                   14.161(3)
_cell_length_c                   22.647(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.02(2)
_cell_angle_gamma                90.00
_cell_volume                     3204.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    31346
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.48

_exptl_crystal_description       rhombic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7301
_exptl_absorpt_correction_T_max  0.8032
_exptl_absorpt_process_details   Abscor

_exptl_special_details           
;
Jacobson, R. (1998) Private communication
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-axis SPIDER'
_diffrn_measurement_method       '\w oscillation'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30581
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7347
_reflns_number_gt                4892
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_cell_refinement       'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0519P)^2^+0.3500P] 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     SHELXL
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7347
_refine_ls_number_parameters     437
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.005
_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 0.01361(3) 0.578440(17) 0.367786(12) 0.04323(11) Uani 1 1 d . A .
O1 O -0.08561(17) 0.50364(11) 0.28774(7) 0.0483(4) Uani 1 1 d . . .
O2 O 0.11440(17) 0.62444(11) 0.46367(7) 0.0469(4) Uani 1 1 d . A .
O3 O 0.21332(19) 0.43284(13) 0.61278(8) 0.0551(4) Uani 1 1 d . A .
H3O H 0.251(4) 0.397(3) 0.6472(17) 0.097(11) Uiso 1 1 d . . .
O4 O 0.17687(19) 0.61514(14) 0.34907(9) 0.0545(5) Uani 1 1 d DU . .
H4O H 0.162(3) 0.658(2) 0.3297(14) 0.062(10) Uiso 1 1 d . . .
O5 O -0.07130(17) 0.70141(11) 0.33388(8) 0.0517(4) Uani 1 1 d . . .
O6 O -0.29065(19) 0.68093(16) 0.29404(9) 0.0723(6) Uani 1 1 d . . .
N1 N -0.14151(19) 0.36589(12) 0.22773(8) 0.0411(4) Uani 1 1 d . . .
N2 N -0.12344(19) 0.26929(12) 0.23653(8) 0.0407(4) Uani 1 1 d . . .
N3 N 0.06117(18) 0.45086(12) 0.42101(8) 0.0367(4) Uani 1 1 d . . .
N4 N 0.12979(19) 0.46987(13) 0.48692(8) 0.0391(4) Uani 1 1 d . A .
H4N H 0.157(2) 0.4272(17) 0.5137(12) 0.042(7) Uiso 1 1 d . . .
C1 C -0.2008(2) 0.40533(16) 0.16396(10) 0.0422(5) Uani 1 1 d . . .
C2 C -0.2826(3) 0.48349(18) 0.15240(12) 0.0553(6) Uani 1 1 d . . .
H2B H -0.2995 0.5098 0.1858 0.066 Uiso 1 1 calc R . .
C3 C -0.3390(3) 0.5222(2) 0.09076(13) 0.0672(8) Uani 1 1 d . . .
H3A H -0.3939 0.5750 0.0826 0.081 Uiso 1 1 calc R . .
C4 C -0.3145(3) 0.4831(2) 0.04133(13) 0.0720(9) Uani 1 1 d . . .
H4A H -0.3521 0.5098 -0.0001 0.086 Uiso 1 1 calc R . .
C5 C -0.2344(3) 0.4045(2) 0.05304(12) 0.0656(8) Uani 1 1 d . . .
H5A H -0.2199 0.3775 0.0191 0.079 Uiso 1 1 calc R . .
C6 C -0.1749(3) 0.36510(18) 0.11485(11) 0.0498(6) Uani 1 1 d . . .
H6A H -0.1190 0.3129 0.1231 0.060 Uiso 1 1 calc R . .
C7 C -0.0856(2) 0.41373(15) 0.28546(10) 0.0380(5) Uani 1 1 d . A .
C8 C -0.0342(2) 0.34342(14) 0.33451(9) 0.0360(4) Uani 1 1 d . . .
C9 C -0.0602(2) 0.25587(15) 0.30000(10) 0.0381(5) Uani 1 1 d . A .
C10 C -0.0241(2) 0.15609(15) 0.32284(11) 0.0439(5) Uani 1 1 d . . .
H10A H 0.0628 0.1563 0.3598 0.053 Uiso 1 1 calc R A .
H10B H -0.0155 0.1203 0.2883 0.053 Uiso 1 1 calc R . .
C11 C -0.1218(3) 0.10576(16) 0.34238(11) 0.0478(6) Uani 1 1 d . A .
C12 C -0.0775(4) 0.0396(2) 0.39162(15) 0.0776(9) Uani 1 1 d . . .
H12A H 0.0136 0.0276 0.4140 0.093 Uiso 1 1 calc R A .
C13 C -0.1679(6) -0.0095(3) 0.4082(2) 0.1096(15) Uani 1 1 d . A .
H13A H -0.1362 -0.0528 0.4422 0.132 Uiso 1 1 calc R . .
C14 C -0.3012(5) 0.0049(3) 0.3757(2) 0.1031(14) Uani 1 1 d . . .
H14A H -0.3610 -0.0303 0.3858 0.124 Uiso 1 1 calc R A .
C15 C -0.3468(4) 0.0714(3) 0.32787(19) 0.0883(11) Uani 1 1 d . A .
H15A H -0.4382 0.0832 0.3061 0.106 Uiso 1 1 calc R . .
C16 C -0.2574(3) 0.1218(2) 0.31149(15) 0.0684(8) Uani 1 1 d . . .
H16A H -0.2899 0.1674 0.2789 0.082 Uiso 1 1 calc R A .
C17 C 0.0315(2) 0.36320(14) 0.40304(10) 0.0353(4) Uani 1 1 d . A .
C18 C 0.0650(2) 0.28509(15) 0.45272(10) 0.0396(5) Uani 1 1 d . . .
H18A H 0.0317 0.3022 0.4847 0.048 Uiso 1 1 calc R A .
H18B H 0.0189 0.2280 0.4310 0.048 Uiso 1 1 calc R . .
C19 C 0.2123(2) 0.26459(15) 0.48751(11) 0.0448(5) Uani 1 1 d . A .
C20 C 0.2675(3) 0.24082(19) 0.55325(13) 0.0685(8) Uani 1 1 d . . .
H20A H 0.2126 0.2371 0.5750 0.082 Uiso 1 1 calc R A .
C21 C 0.4016(5) 0.2229(3) 0.58631(19) 0.1004(13) Uani 1 1 d . A .
H21A H 0.4369 0.2069 0.6302 0.120 Uiso 1 1 calc R . .
C22 C 0.4826(4) 0.2284(3) 0.5556(2) 0.1056(14) Uani 1 1 d . . .
H22A H 0.5735 0.2158 0.5784 0.127 Uiso 1 1 calc R A .
C23 C 0.4323(3) 0.2522(3) 0.4912(2) 0.0916(11) Uani 1 1 d . A .
H23A H 0.4888 0.2561 0.4703 0.110 Uiso 1 1 calc R . .
C24 C 0.2957(3) 0.27052(19) 0.45686(14) 0.0607(7) Uani 1 1 d . . .
H24A H 0.2613 0.2868 0.4130 0.073 Uiso 1 1 calc R A .
C25 C 0.1586(2) 0.56010(15) 0.50459(10) 0.0375(5) Uani 1 1 d . . .
C26 C 0.2483(2) 0.58086(16) 0.57315(10) 0.0412(5) Uani 1 1 d . A .
C27 C 0.2758(2) 0.51720(18) 0.62447(10) 0.0465(5) Uani 1 1 d . . .
C28 C 0.3652(3) 0.5440(2) 0.68709(12) 0.0636(7) Uani 1 1 d . A .
H28A H 0.3821 0.5030 0.7218 0.076 Uiso 1 1 calc R . .
C29 C 0.4275(3) 0.6286(3) 0.69814(14) 0.0756(9) Uani 1 1 d . . .
H29A H 0.4878 0.6445 0.7402 0.091 Uiso 1 1 calc R A .
C30 C 0.4032(3) 0.6915(2) 0.64819(15) 0.0734(9) Uani 1 1 d . A .
H30A H 0.4479 0.7491 0.6561 0.088 Uiso 1 1 calc R . .
C31 C 0.3118(3) 0.66810(19) 0.58632(13) 0.0551(6) Uani 1 1 d . . .
H31A H 0.2921 0.7115 0.5527 0.066 Uiso 1 1 calc R A .
C32A C 0.2741(5) 0.5555(4) 0.3426(2) 0.0810(13) Uani 0.70 1 d PDU A 1
H32A H 0.3226 0.5909 0.3228 0.097 Uiso 0.70 1 calc PR A 1
H32B H 0.2292 0.5034 0.3138 0.097 Uiso 0.70 1 calc PR A 1
C33A C 0.3711(7) 0.5172(5) 0.4065(3) 0.0991(19) Uani 0.70 1 d PD A 1
H33A H 0.4405 0.4833 0.4006 0.149 Uiso 0.70 1 calc PR A 1
H33B H 0.3253 0.4753 0.4236 0.149 Uiso 0.70 1 calc PR A 1
H33C H 0.4098 0.5683 0.4364 0.149 Uiso 0.70 1 calc PR A 1
C32B C 0.3105(9) 0.5961(8) 0.3806(5) 0.0810(13) Uani 0.30 1 d PDU A 2
H32C H 0.3419 0.6112 0.4264 0.097 Uiso 0.30 1 calc PR A 2
H32D H 0.3591 0.6353 0.3627 0.097 Uiso 0.30 1 calc PR A 2
C33B C 0.337(2) 0.4953(10) 0.3733(8) 0.0991(19) Uani 0.30 1 d PD A 2
H33D H 0.3691 0.4890 0.3400 0.149 Uiso 0.30 1 calc PR A 2
H33E H 0.2562 0.4596 0.3612 0.149 Uiso 0.30 1 calc PR A 2
H33F H 0.4038 0.4719 0.4138 0.149 Uiso 0.30 1 calc PR A 2
C34 C -0.1886(3) 0.72410(19) 0.29721(11) 0.0517(6) Uani 1 1 d . A .
C35 C -0.2067(3) 0.8111(3) 0.25595(16) 0.0832(10) Uani 1 1 d . . .
H35A H -0.1329 0.8167 0.2443 0.125 Uiso 1 1 calc R A .
H35B H -0.2102 0.8659 0.2802 0.125 Uiso 1 1 calc R . .
H35C H -0.2887 0.8061 0.2172 0.125 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
Zn1 0.05415(19) 0.03342(15) 0.03415(14) 0.00276(10) 0.01092(12) 0.00221(12)
O1 0.0637(11) 0.0342(8) 0.0344(8) 0.0008(6) 0.0085(8) 0.0005(8)
O2 0.0603(11) 0.0374(9) 0.0375(8) 0.0012(6) 0.0153(8) -0.0002(7)
O3 0.0640(12) 0.0520(11) 0.0377(9) 0.0062(8) 0.0104(8) -0.0014(9)
O4 0.0586(12) 0.0487(10) 0.0577(11) 0.0144(9) 0.0262(9) 0.0135(9)
O5 0.0455(10) 0.0411(9) 0.0565(10) 0.0074(7) 0.0100(9) 0.0070(8)
O6 0.0485(11) 0.0960(16) 0.0635(12) 0.0360(11) 0.0150(10) 0.0056(10)
N1 0.0497(12) 0.0357(10) 0.0317(9) 0.0019(7) 0.0113(8) -0.0009(8)
N2 0.0501(11) 0.0352(9) 0.0345(9) -0.0015(7) 0.0158(9) -0.0019(8)
N3 0.0404(10) 0.0368(9) 0.0269(8) 0.0012(7) 0.0087(8) 0.0013(8)
N4 0.0461(11) 0.0374(10) 0.0287(9) 0.0020(8) 0.0109(8) 0.0022(8)
C1 0.0433(13) 0.0442(13) 0.0306(10) 0.0029(9) 0.0071(10) -0.0073(10)
C2 0.0573(16) 0.0556(15) 0.0440(13) 0.0064(11) 0.0127(12) 0.0046(13)
C3 0.0636(19) 0.0632(18) 0.0556(16) 0.0172(13) 0.0065(14) 0.0050(14)
C4 0.069(2) 0.088(2) 0.0399(14) 0.0217(14) 0.0041(14) -0.0077(17)
C5 0.073(2) 0.083(2) 0.0360(13) 0.0032(13) 0.0189(14) -0.0125(17)
C6 0.0546(15) 0.0529(14) 0.0377(11) 0.0017(10) 0.0153(11) -0.0068(12)
C7 0.0419(12) 0.0374(12) 0.0308(10) -0.0006(8) 0.0116(10) 0.0001(10)
C8 0.0377(12) 0.0372(11) 0.0308(10) 0.0011(8) 0.0122(9) 0.0011(9)
C9 0.0415(12) 0.0380(11) 0.0354(10) -0.0012(8) 0.0167(10) -0.0008(9)
C10 0.0524(14) 0.0380(12) 0.0394(11) 0.0008(9) 0.0176(11) 0.0045(11)
C11 0.0650(17) 0.0360(12) 0.0417(12) -0.0046(9) 0.0219(12) -0.0041(11)
C12 0.099(3) 0.0574(17) 0.0704(19) 0.0184(15) 0.0298(19) -0.0012(17)
C13 0.172(5) 0.076(2) 0.087(3) 0.016(2) 0.061(3) -0.036(3)
C14 0.144(4) 0.085(3) 0.107(3) -0.027(2) 0.079(3) -0.055(3)
C15 0.081(2) 0.090(3) 0.103(3) -0.017(2) 0.048(2) -0.030(2)
C16 0.066(2) 0.0650(18) 0.0714(18) 0.0026(15) 0.0268(16) -0.0097(15)
C17 0.0342(11) 0.0368(11) 0.0350(10) 0.0025(8) 0.0148(9) 0.0034(9)
C18 0.0469(13) 0.0381(12) 0.0333(10) 0.0020(9) 0.0164(10) -0.0022(10)
C19 0.0506(14) 0.0312(11) 0.0444(12) 0.0008(9) 0.0121(11) 0.0025(10)
C20 0.081(2) 0.0516(16) 0.0516(15) 0.0122(12) 0.0072(15) 0.0100(15)
C21 0.102(3) 0.073(2) 0.073(2) 0.0116(18) -0.014(2) 0.026(2)
C22 0.067(3) 0.083(3) 0.119(4) -0.012(2) -0.008(2) 0.027(2)
C23 0.058(2) 0.083(2) 0.131(3) -0.023(2) 0.038(2) 0.0065(18)
C24 0.0496(16) 0.0591(16) 0.0690(17) -0.0075(13) 0.0209(14) 0.0036(13)
C25 0.0373(12) 0.0411(12) 0.0366(10) -0.0008(9) 0.0182(10) 0.0001(9)
C26 0.0366(12) 0.0492(13) 0.0362(11) -0.0065(9) 0.0138(10) -0.0019(10)
C27 0.0427(13) 0.0586(15) 0.0355(11) -0.0029(10) 0.0140(11) 0.0007(11)
C28 0.0524(16) 0.094(2) 0.0351(12) -0.0040(13) 0.0097(12) -0.0046(16)
C29 0.0610(19) 0.109(3) 0.0447(15) -0.0254(16) 0.0110(14) -0.0238(19)
C30 0.068(2) 0.078(2) 0.0676(19) -0.0278(16) 0.0222(16) -0.0279(16)
C31 0.0538(16) 0.0534(15) 0.0561(14) -0.0098(12) 0.0213(13) -0.0109(12)
C32A 0.090(3) 0.089(3) 0.065(3) 0.008(2) 0.034(2) 0.038(3)
C33A 0.080(5) 0.083(4) 0.113(6) 0.009(4) 0.020(5) 0.026(3)
C32B 0.090(3) 0.089(3) 0.065(3) 0.008(2) 0.034(2) 0.038(3)
C33B 0.080(5) 0.083(4) 0.113(6) 0.009(4) 0.020(5) 0.026(3)
C34 0.0527(16) 0.0591(15) 0.0439(13) 0.0118(11) 0.0210(12) 0.0109(13)
C35 0.063(2) 0.097(2) 0.091(2) 0.054(2) 0.0336(18) 0.0269(18)

_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 O5 1.9724(16) . ?
Zn1 O1 1.9818(16) . ?
Zn1 O2 2.0817(16) . ?
Zn1 O4 2.0820(19) . ?
Zn1 N3 2.1112(17) . ?
O1 C7 1.274(2) . ?
O2 C25 1.243(3) . ?
O3 C27 1.348(3) . ?
O3 H3O 0.88(4) . ?
O4 C32B 1.365(8) . ?
O4 C32A 1.421(4) . ?
O4 H4O 0.72(3) . ?
O5 C34 1.248(3) . ?
O6 C34 1.255(3) . ?
N1 C7 1.366(3) . ?
N1 N2 1.385(2) . ?
N1 C1 1.424(3) . ?
N2 C9 1.319(3) . ?
N3 C17 1.304(3) . ?
N3 N4 1.385(2) . ?
N4 C25 1.336(3) . ?
N4 H4N 0.82(2) . ?
C1 C2 1.381(3) . ?
C1 C6 1.383(3) . ?
C2 C3 1.379(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.374(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.387(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.419(3) . ?
C8 C9 1.429(3) . ?
C8 C17 1.436(3) . ?
C9 C10 1.499(3) . ?
C10 C11 1.505(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.376(4) . ?
C11 C12 1.378(4) . ?
C12 C13 1.390(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.352(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.361(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.388(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.508(3) . ?
C18 C19 1.504(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.369(4) . ?
C19 C20 1.391(3) . ?
C20 C21 1.368(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.347(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.365(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.396(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.475(3) . ?
C26 C31 1.388(3) . ?
C26 C27 1.399(3) . ?
C27 C28 1.394(3) . ?
C28 C29 1.351(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.374(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.376(4) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32A C33A 1.491(6) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C32B C33B 1.481(9) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C34 C35 1.508(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O1 97.37(7) . . ?
O5 Zn1 O2 94.93(7) . . ?
O1 Zn1 O2 165.03(6) . . ?
O5 Zn1 O4 90.53(7) . . ?
O1 Zn1 O4 97.90(8) . . ?
O2 Zn1 O4 90.47(7) . . ?
O5 Zn1 N3 160.08(7) . . ?
O1 Zn1 N3 88.43(6) . . ?
O2 Zn1 N3 77.18(6) . . ?
O4 Zn1 N3 107.60(7) . . ?
C7 O1 Zn1 124.17(14) . . ?
C25 O2 Zn1 114.61(14) . . ?
C27 O3 H3O 110(2) . . ?
C32B O4 C32A 40.7(5) . . ?
C32B O4 Zn1 132.8(5) . . ?
C32A O4 Zn1 128.9(3) . . ?
C32B O4 H4O 113(3) . . ?
C32A O4 H4O 115(2) . . ?
Zn1 O4 H4O 110(2) . . ?
C34 O5 Zn1 132.38(17) . . ?
C7 N1 N2 111.90(16) . . ?
C7 N1 C1 127.16(18) . . ?
N2 N1 C1 120.67(17) . . ?
C9 N2 N1 106.07(16) . . ?
C17 N3 N4 118.16(17) . . ?
C17 N3 Zn1 131.87(14) . . ?
N4 N3 Zn1 109.85(13) . . ?
C25 N4 N3 117.45(18) . . ?
C25 N4 H4N 121.2(17) . . ?
N3 N4 H4N 121.2(17) . . ?
C2 C1 C6 121.2(2) . . ?
C2 C1 N1 119.3(2) . . ?
C6 C1 N1 119.5(2) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2B 120.4 . . ?
C1 C2 H2B 120.4 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C1 C6 C5 118.4(3) . . ?
C1 C6 H6A 120.8 . . ?
C5 C6 H6A 120.8 . . ?
O1 C7 N1 121.77(18) . . ?
O1 C7 C8 132.54(19) . . ?
N1 C7 C8 105.69(17) . . ?
C7 C8 C9 105.02(17) . . ?
C7 C8 C17 124.15(18) . . ?
C9 C8 C17 130.81(19) . . ?
N2 C9 C8 111.25(18) . . ?
N2 C9 C10 116.90(18) . . ?
C8 C9 C10 131.80(19) . . ?
C9 C10 C11 115.42(19) . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C16 C11 C12 117.4(3) . . ?
C16 C11 C10 122.1(2) . . ?
C12 C11 C10 120.5(3) . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C11 C16 C15 121.4(3) . . ?
C11 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
N3 C17 C8 117.92(18) . . ?
N3 C17 C18 121.02(18) . . ?
C8 C17 C18 121.06(18) . . ?
C19 C18 C17 113.69(18) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C24 C19 C20 118.3(3) . . ?
C24 C19 C18 122.1(2) . . ?
C20 C19 C18 119.6(2) . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C19 C24 C23 120.2(3) . . ?
C19 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
O2 C25 N4 120.6(2) . . ?
O2 C25 C26 121.0(2) . . ?
N4 C25 C26 118.32(19) . . ?
C31 C26 C27 118.8(2) . . ?
C31 C26 C25 117.1(2) . . ?
C27 C26 C25 124.0(2) . . ?
O3 C27 C28 121.6(2) . . ?
O3 C27 C26 119.7(2) . . ?
C28 C27 C26 118.8(2) . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C29 C30 C31 119.1(3) . . ?
C29 C30 H30A 120.5 . . ?
C31 C30 H30A 120.5 . . ?
C30 C31 C26 121.2(3) . . ?
C30 C31 H31A 119.4 . . ?
C26 C31 H31A 119.4 . . ?
O4 C32A C33A 112.3(4) . . ?
O4 C32A H32A 109.2 . . ?
C33A C32A H32A 109.2 . . ?
O4 C32A H32B 109.2 . . ?
C33A C32A H32B 109.2 . . ?
H32A C32A H32B 107.9 . . ?
O4 C32B C33B 110.7(11) . . ?
O4 C32B H32C 109.5 . . ?
C33B C32B H32C 109.5 . . ?
O4 C32B H32D 109.5 . . ?
C33B C32B H32D 109.5 . . ?
H32C C32B H32D 108.1 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
O5 C34 O6 124.3(2) . . ?
O5 C34 C35 116.8(2) . . ?
O6 C34 C35 118.8(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Zn1 O1 C7 -167.97(18) . . . . ?
O2 Zn1 O1 C7 -23.0(4) . . . . ?
O4 Zn1 O1 C7 100.46(18) . . . . ?
N3 Zn1 O1 C7 -7.10(18) . . . . ?
O5 Zn1 O2 C25 164.69(15) . . . . ?
O1 Zn1 O2 C25 19.5(3) . . . . ?
O4 Zn1 O2 C25 -104.75(16) . . . . ?
N3 Zn1 O2 C25 3.21(15) . . . . ?
O5 Zn1 O4 C32B 145.0(7) . . . . ?
O1 Zn1 O4 C32B -117.5(7) . . . . ?
O2 Zn1 O4 C32B 50.1(7) . . . . ?
N3 Zn1 O4 C32B -26.6(7) . . . . ?
O5 Zn1 O4 C32A -160.5(3) . . . . ?
O1 Zn1 O4 C32A -63.0(3) . . . . ?
O2 Zn1 O4 C32A 104.5(3) . . . . ?
N3 Zn1 O4 C32A 27.8(3) . . . . ?
O1 Zn1 O5 C34 38.5(2) . . . . ?
O2 Zn1 O5 C34 -133.0(2) . . . . ?
O4 Zn1 O5 C34 136.5(2) . . . . ?
N3 Zn1 O5 C34 -67.5(3) . . . . ?
C7 N1 N2 C9 2.1(2) . . . . ?
C1 N1 N2 C9 176.49(19) . . . . ?
O5 Zn1 N3 C17 107.5(2) . . . . ?
O1 Zn1 N3 C17 0.0(2) . . . . ?
O2 Zn1 N3 C17 175.8(2) . . . . ?
O4 Zn1 N3 C17 -97.8(2) . . . . ?
O5 Zn1 N3 N4 -68.3(3) . . . . ?
O1 Zn1 N3 N4 -175.86(14) . . . . ?
O2 Zn1 N3 N4 -0.02(13) . . . . ?
O4 Zn1 N3 N4 86.35(14) . . . . ?
C17 N3 N4 C25 -179.49(19) . . . . ?
Zn1 N3 N4 C25 -3.0(2) . . . . ?
C7 N1 C1 C2 -41.8(3) . . . . ?
N2 N1 C1 C2 144.7(2) . . . . ?
C7 N1 C1 C6 137.8(2) . . . . ?
N2 N1 C1 C6 -35.7(3) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
N1 C1 C2 C3 179.4(2) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
N1 C1 C6 C5 179.7(2) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
Zn1 O1 C7 N1 -171.57(15) . . . . ?
Zn1 O1 C7 C8 7.8(4) . . . . ?
N2 N1 C7 O1 176.6(2) . . . . ?
C1 N1 C7 O1 2.7(4) . . . . ?
N2 N1 C7 C8 -2.9(2) . . . . ?
C1 N1 C7 C8 -176.9(2) . . . . ?
O1 C7 C8 C9 -177.0(2) . . . . ?
N1 C7 C8 C9 2.5(2) . . . . ?
O1 C7 C8 C17 1.6(4) . . . . ?
N1 C7 C8 C17 -178.95(19) . . . . ?
N1 N2 C9 C8 -0.4(2) . . . . ?
N1 N2 C9 C10 -178.14(18) . . . . ?
C7 C8 C9 N2 -1.3(2) . . . . ?
C17 C8 C9 N2 -179.8(2) . . . . ?
C7 C8 C9 C10 176.0(2) . . . . ?
C17 C8 C9 C10 -2.4(4) . . . . ?
N2 C9 C10 C11 -95.7(2) . . . . ?
C8 C9 C10 C11 87.1(3) . . . . ?
C9 C10 C11 C16 34.4(3) . . . . ?
C9 C10 C11 C12 -147.1(2) . . . . ?
C16 C11 C12 C13 0.9(4) . . . . ?
C10 C11 C12 C13 -177.7(3) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C12 C13 C14 C15 -2.9(6) . . . . ?
C13 C14 C15 C16 2.0(6) . . . . ?
C12 C11 C16 C15 -1.8(4) . . . . ?
C10 C11 C16 C15 176.7(3) . . . . ?
C14 C15 C16 C11 0.4(5) . . . . ?
N4 N3 C17 C8 -177.20(17) . . . . ?
Zn1 N3 C17 C8 7.3(3) . . . . ?
N4 N3 C17 C18 2.9(3) . . . . ?
Zn1 N3 C17 C18 -172.66(14) . . . . ?
C7 C8 C17 N3 -9.2(3) . . . . ?
C9 C8 C17 N3 169.0(2) . . . . ?
C7 C8 C17 C18 170.76(19) . . . . ?
C9 C8 C17 C18 -11.1(3) . . . . ?
N3 C17 C18 C19 -70.7(3) . . . . ?
C8 C17 C18 C19 109.4(2) . . . . ?
C17 C18 C19 C24 -35.5(3) . . . . ?
C17 C18 C19 C20 143.0(2) . . . . ?
C24 C19 C20 C21 -0.6(4) . . . . ?
C18 C19 C20 C21 -179.2(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C23 0.2(6) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
C18 C19 C24 C23 179.1(2) . . . . ?
C22 C23 C24 C19 -0.1(5) . . . . ?
Zn1 O2 C25 N4 -6.2(3) . . . . ?
Zn1 O2 C25 C26 171.27(15) . . . . ?
N3 N4 C25 O2 6.4(3) . . . . ?
N3 N4 C25 C26 -171.16(17) . . . . ?
O2 C25 C26 C31 -18.2(3) . . . . ?
N4 C25 C26 C31 159.3(2) . . . . ?
O2 C25 C26 C27 163.9(2) . . . . ?
N4 C25 C26 C27 -18.6(3) . . . . ?
C31 C26 C27 O3 178.8(2) . . . . ?
C25 C26 C27 O3 -3.3(3) . . . . ?
C31 C26 C27 C28 0.5(3) . . . . ?
C25 C26 C27 C28 178.3(2) . . . . ?
O3 C27 C28 C29 179.8(3) . . . . ?
C26 C27 C28 C29 -1.9(4) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C28 C29 C30 C31 1.3(5) . . . . ?
C29 C30 C31 C26 -2.7(4) . . . . ?
C27 C26 C31 C30 1.8(4) . . . . ?
C25 C26 C31 C30 -176.2(2) . . . . ?
C32B O4 C32A C33A 39.7(9) . . . . ?
Zn1 O4 C32A C33A -73.9(6) . . . . ?
C32A O4 C32B C33B -33.0(10) . . . . ?
Zn1 O4 C32B C33B 70.6(13) . . . . ?
Zn1 O5 C34 O6 31.2(4) . . . . ?
Zn1 O5 C34 C35 -150.8(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
N4 H4N O3 0.82(2) 2.06(2) 2.651(3) 129(2) .
O4 H4O N2 0.72(3) 2.09(3) 2.812(3) 172(3) 2
O3 H3O O5 0.88(4) 2.59(3) 3.021(2) 111(3) 3_566
O3 H3O O6 0.88(4) 1.64(4) 2.501(2) 169(4) 3_566

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.061


data_2
_database_code_depnum_ccdc_archive 'CCDC 634169'
#TrackingRef '2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H68 Cd2 N8 O12'
_chemical_formula_sum            'C70 H68 Cd2 N8 O12'
_chemical_formula_weight         1438.12

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'
Cd Cd -0.8075 1.2024 '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
_symmetry_space_group_name_Hall  '-P 2yn'

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                   10.912(2)
_cell_length_b                   14.496(3)
_cell_length_c                   20.704(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.02(3)
_cell_angle_gamma                90.00
_cell_volume                     3262.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23108
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.505

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_T_max  0.8237
_exptl_absorpt_process_details   Abscor

_exptl_special_details           
;
Jacobson, R. (1998) Private communication
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-axis SPIDER'
_diffrn_measurement_method       '\w oscillation'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25986
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6033
_reflns_number_gt                4961
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_cell_refinement       'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0480P)^2^+0.8062P] 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         6033
_refine_ls_number_parameters     440
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.146
_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
Cd1 Cd 0.363894(18) 0.595505(13) 0.376018(9) 0.04054(9) Uani 1 1 d . . .
O1 O 0.37585(19) 0.51118(14) 0.29054(9) 0.0480(5) Uani 1 1 d . . .
O2 O 0.35022(18) 0.61924(14) 0.48269(9) 0.0439(5) Uani 1 1 d . . .
O4 O 0.16307(17) 0.64069(15) 0.35210(10) 0.0507(5) Uani 1 1 d . . .
H4O H 0.1509 0.7038 0.3466 0.061 Uiso 1 1 calc R . .
O5 O 0.40776(19) 0.73241(15) 0.33980(12) 0.0591(6) Uani 1 1 d . . .
O6 O 0.5893(2) 0.7168(2) 0.30196(12) 0.0749(8) Uani 1 1 d . . .
N1 N 0.3759(2) 0.37796(16) 0.23042(10) 0.0382(5) Uani 1 1 d . . .
N2 N 0.36549(19) 0.28379(16) 0.23781(10) 0.0382(5) Uani 1 1 d . . .
N3 N 0.36233(18) 0.45286(16) 0.42677(9) 0.0344(5) Uani 1 1 d . . .
N4 N 0.35692(18) 0.46422(15) 0.49308(9) 0.0351(5) Uani 1 1 d . . .
H4N H 0.3604 0.4171 0.5184 0.042 Uiso 1 1 calc R . .
C1 C 0.3732(3) 0.4182(2) 0.16753(13) 0.0402(6) Uani 1 1 d . . .
C2 C 0.4436(3) 0.4952(2) 0.15783(15) 0.0556(8) Uani 1 1 d . . .
H2A H 0.4934 0.5206 0.1921 0.067 Uiso 1 1 calc R . .
C3 C 0.4395(3) 0.5342(3) 0.09704(17) 0.0671(9) Uani 1 1 d . . .
H3A H 0.4863 0.5864 0.0904 0.081 Uiso 1 1 calc R . .
C4 C 0.3669(3) 0.4967(3) 0.04603(16) 0.0661(10) Uani 1 1 d . . .
H4A H 0.3641 0.5236 0.0052 0.079 Uiso 1 1 calc R . .
C5 C 0.2988(3) 0.4196(3) 0.05584(14) 0.0608(9) Uani 1 1 d . . .
H5A H 0.2512 0.3935 0.0211 0.073 Uiso 1 1 calc R . .
C6 C 0.2998(3) 0.3799(2) 0.11673(14) 0.0480(7) Uani 1 1 d . . .
H6A H 0.2518 0.3282 0.1233 0.058 Uiso 1 1 calc R . .
C7 C 0.3754(2) 0.42376(19) 0.28831(12) 0.0362(6) Uani 1 1 d . . .
C8 C 0.3706(2) 0.35359(18) 0.33602(12) 0.0338(5) Uani 1 1 d . . .
C9 C 0.3621(2) 0.26921(19) 0.30032(12) 0.0347(5) Uani 1 1 d . . .
C10 C 0.3460(2) 0.17095(19) 0.32096(13) 0.0413(6) Uani 1 1 d . . .
H10A H 0.3065 0.1370 0.2845 0.050 Uiso 1 1 calc R . .
H10B H 0.2908 0.1701 0.3552 0.050 Uiso 1 1 calc R . .
C11 C 0.4638(3) 0.1206(2) 0.34497(13) 0.0456(7) Uani 1 1 d . . .
C12 C 0.5748(3) 0.1425(3) 0.32320(16) 0.0601(8) Uani 1 1 d . . .
H12A H 0.5802 0.1907 0.2940 0.072 Uiso 1 1 calc R . .
C13 C 0.6803(4) 0.0928(3) 0.3445(2) 0.0802(12) Uani 1 1 d . . .
H13A H 0.7553 0.1088 0.3296 0.096 Uiso 1 1 calc R . .
C14 C 0.6751(5) 0.0225(4) 0.3860(2) 0.0916(15) Uani 1 1 d . . .
H14A H 0.7455 -0.0111 0.3992 0.110 Uiso 1 1 calc R . .
C15 C 0.5645(6) 0.0009(3) 0.4089(2) 0.1053(17) Uani 1 1 d . . .
H15A H 0.5601 -0.0475 0.4382 0.126 Uiso 1 1 calc R . .
C16 C 0.4604(4) 0.0497(3) 0.38908(19) 0.0744(10) Uani 1 1 d . . .
H16A H 0.3864 0.0347 0.4056 0.089 Uiso 1 1 calc R . .
C17 C 0.3714(2) 0.36875(19) 0.40503(12) 0.0324(5) Uani 1 1 d . A .
C18 C 0.3814(2) 0.28854(19) 0.45149(12) 0.0384(6) Uani 1 1 d D . .
H18A H 0.4480 0.3010 0.4837 0.046 Uiso 0.53(2) 1 d PR A 1
H18B H 0.4037 0.2351 0.4278 0.046 Uiso 0.53(2) 1 d PR A 1
H18C H 0.4399 0.3026 0.4875 0.046 Uiso 0.47(2) 1 d PR A 2
H18D H 0.4099 0.2351 0.4299 0.046 Uiso 0.47(2) 1 d PR A 2
C19 C 0.2713(5) 0.2644(9) 0.4855(4) 0.0437(9) Uani 0.53(2) 1 d PGDU A 1
C20 C 0.2873(8) 0.2271(8) 0.5475(3) 0.059(2) Uani 0.53(2) 1 d PGDU A 1
H20 H 0.3662 0.2166 0.5669 0.071 Uiso 0.53(2) 1 calc PR A 1
C21 C 0.1855(11) 0.2056(6) 0.5805(4) 0.076(3) Uani 0.53(2) 1 d PGU A 1
H21 H 0.1963 0.1806 0.6220 0.091 Uiso 0.53(2) 1 calc PR A 1
C22 C 0.0676(9) 0.2213(7) 0.5515(5) 0.064(3) Uani 0.53(2) 1 d PGU A 1
H22 H -0.0005 0.2069 0.5736 0.077 Uiso 0.53(2) 1 calc PR A 1
C23 C 0.0516(5) 0.2586(7) 0.4895(5) 0.066(3) Uani 0.53(2) 1 d PGU A 1
H23 H -0.0273 0.2692 0.4701 0.079 Uiso 0.53(2) 1 calc PR A 1
C24 C 0.1534(4) 0.2802(8) 0.4565(4) 0.052(2) Uani 0.53(2) 1 d PGDU A 1
H24 H 0.1426 0.3052 0.4150 0.063 Uiso 0.53(2) 1 calc PR A 1
C25 C 0.3462(2) 0.54935(19) 0.51722(12) 0.0345(6) Uani 1 1 d U . .
C32 C 0.0544(4) 0.5855(3) 0.3444(2) 0.0866(13) Uani 1 1 d U . .
H32A H -0.0165 0.6258 0.3374 0.104 Uiso 1 1 calc R . .
H32B H 0.0574 0.5474 0.3061 0.104 Uiso 1 1 calc R . .
C33 C 0.0387(4) 0.5275(4) 0.3987(3) 0.1029(16) Uani 1 1 d U . .
H33A H -0.0359 0.4927 0.3907 0.154 Uiso 1 1 calc R . .
H33B H 0.0340 0.5648 0.4367 0.154 Uiso 1 1 calc R . .
H33C H 0.1073 0.4861 0.4052 0.154 Uiso 1 1 calc R . .
C34 C 0.4872(3) 0.7570(2) 0.30386(14) 0.0510(7) Uani 1 1 d U . .
C35 C 0.4601(3) 0.8396(3) 0.2617(2) 0.0768(11) Uani 1 1 d U . .
H35A H 0.3798 0.8628 0.2683 0.115 Uiso 1 1 calc R . .
H35B H 0.4628 0.8225 0.2171 0.115 Uiso 1 1 calc R . .
H35C H 0.5204 0.8865 0.2727 0.115 Uiso 1 1 calc R . .
O3 O 0.39653(19) 0.40572(14) 0.61456(9) 0.0484(5) Uani 1 1 d U . .
H3 H 0.3500 0.3546 0.6007 0.058 Uiso 1 1 calc R . .
C26 C 0.3448(2) 0.4855(2) 0.63119(13) 0.0424(6) Uani 1 1 d U . .
C27 C 0.3250(2) 0.5572(2) 0.58651(12) 0.0387(6) Uani 1 1 d U . .
C28 C 0.2803(2) 0.6413(2) 0.60707(14) 0.0486(7) Uani 1 1 d U . .
H28A H 0.2701 0.6901 0.5780 0.058 Uiso 1 1 calc R . .
C29 C 0.2510(3) 0.6530(3) 0.67017(17) 0.0630(9) Uani 1 1 d U . .
H29A H 0.2199 0.7090 0.6833 0.076 Uiso 1 1 calc R . .
C30 C 0.2679(3) 0.5814(3) 0.71324(16) 0.0670(10) Uani 1 1 d U . .
H30A H 0.2474 0.5891 0.7556 0.080 Uiso 1 1 calc R . .
C31 C 0.3145(3) 0.4989(3) 0.69492(14) 0.0586(9) Uani 1 1 d U . .
H31A H 0.3262 0.4513 0.7249 0.070 Uiso 1 1 calc R . .
C19' C 0.2544(6) 0.2678(11) 0.4760(4) 0.0437(9) Uani 0.47(2) 1 d PGDU A 2
C20' C 0.2473(10) 0.2306(8) 0.5374(4) 0.059(2) Uani 0.47(2) 1 d PGDU A 2
H20' H 0.3189 0.2151 0.5628 0.071 Uiso 0.47(2) 1 calc PR A 2
C21' C 0.1333(13) 0.2167(6) 0.5609(6) 0.069(4) Uani 0.47(2) 1 d PGU A 2
H21' H 0.1285 0.1918 0.6020 0.082 Uiso 0.47(2) 1 calc PR A 2
C22' C 0.0263(10) 0.2399(7) 0.5230(8) 0.079(4) Uani 0.47(2) 1 d PGU A 2
H22' H -0.0500 0.2306 0.5387 0.095 Uiso 0.47(2) 1 calc PR A 2
C23' C 0.0334(5) 0.2771(8) 0.4615(8) 0.085(3) Uani 0.47(2) 1 d PGU A 2
H23' H -0.0382 0.2927 0.4361 0.102 Uiso 0.47(2) 1 calc PR A 2
C24' C 0.1474(5) 0.2911(10) 0.4380(6) 0.056(2) Uani 0.47(2) 1 d PGDU A 2
H24' H 0.1522 0.3159 0.3969 0.067 Uiso 0.47(2) 1 calc PR A 2

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
Cd1 0.05684(14) 0.03170(12) 0.03362(12) 0.00298(8) 0.00696(9) -0.00022(9)
O1 0.0774(13) 0.0342(12) 0.0331(10) 0.0031(8) 0.0081(9) -0.0001(9)
O2 0.0586(11) 0.0383(11) 0.0348(10) -0.0010(8) 0.0041(8) 0.0035(8)
O4 0.0552(11) 0.0425(12) 0.0538(12) 0.0109(10) 0.0013(9) -0.0044(9)
O5 0.0627(13) 0.0408(12) 0.0776(15) 0.0157(11) 0.0268(11) 0.0007(10)
O6 0.0573(13) 0.097(2) 0.0729(16) 0.0437(15) 0.0200(11) 0.0160(13)
N1 0.0515(13) 0.0356(13) 0.0278(11) 0.0015(9) 0.0049(9) 0.0009(10)
N2 0.0456(12) 0.0352(13) 0.0334(11) -0.0008(10) 0.0015(9) 0.0008(9)
N3 0.0436(12) 0.0346(13) 0.0252(10) 0.0015(9) 0.0043(8) -0.0016(9)
N4 0.0440(11) 0.0361(13) 0.0253(10) 0.0024(9) 0.0028(8) -0.0001(9)
C1 0.0485(15) 0.0441(17) 0.0291(13) 0.0035(11) 0.0100(11) 0.0090(12)
C2 0.0643(19) 0.060(2) 0.0429(16) 0.0084(15) 0.0078(14) -0.0057(15)
C3 0.083(2) 0.064(2) 0.057(2) 0.0193(18) 0.0225(18) -0.0048(19)
C4 0.079(2) 0.081(3) 0.0403(17) 0.0230(18) 0.0135(16) 0.013(2)
C5 0.072(2) 0.080(3) 0.0301(15) 0.0045(15) 0.0007(14) 0.0124(18)
C6 0.0576(17) 0.0480(18) 0.0386(15) 0.0021(13) 0.0055(13) 0.0061(13)
C7 0.0405(13) 0.0389(16) 0.0294(13) 0.0001(11) 0.0032(10) -0.0008(11)
C8 0.0376(13) 0.0347(15) 0.0292(13) 0.0018(11) 0.0041(10) -0.0005(10)
C9 0.0334(12) 0.0377(14) 0.0325(13) -0.0006(11) 0.0005(10) -0.0007(10)
C10 0.0504(15) 0.0356(15) 0.0378(14) 0.0003(12) 0.0027(11) -0.0065(12)
C11 0.0656(19) 0.0340(16) 0.0365(15) -0.0045(12) -0.0001(13) 0.0047(13)
C12 0.0597(19) 0.068(2) 0.0530(19) 0.0036(17) 0.0040(15) 0.0083(16)
C13 0.068(2) 0.096(3) 0.075(3) -0.012(2) -0.0062(19) 0.022(2)
C14 0.112(4) 0.089(3) 0.069(3) -0.013(2) -0.021(3) 0.048(3)
C15 0.163(5) 0.069(3) 0.082(3) 0.029(2) -0.002(3) 0.045(3)
C16 0.098(3) 0.053(2) 0.072(2) 0.0202(19) 0.011(2) 0.007(2)
C17 0.0308(12) 0.0362(14) 0.0302(12) 0.0013(11) 0.0030(9) -0.0006(10)
C18 0.0499(15) 0.0349(15) 0.0299(13) 0.0015(11) 0.0006(11) 0.0059(11)
C19 0.064(2) 0.0296(16) 0.039(2) -0.0011(18) 0.0133(17) -0.0052(19)
C20 0.077(4) 0.051(4) 0.049(4) 0.011(3) 0.007(3) -0.005(4)
C21 0.112(6) 0.063(4) 0.055(4) 0.012(4) 0.023(4) -0.014(4)
C22 0.062(5) 0.072(5) 0.063(5) -0.005(4) 0.028(4) -0.022(4)
C23 0.061(4) 0.067(5) 0.075(5) 0.003(4) 0.030(3) -0.018(3)
C24 0.059(4) 0.050(4) 0.048(4) 0.007(3) 0.010(3) -0.011(3)
C25 0.0290(12) 0.0410(16) 0.0327(13) -0.0007(12) -0.0010(10) 0.0009(10)
C32 0.078(3) 0.097(3) 0.081(3) 0.022(2) -0.010(2) -0.027(2)
C33 0.084(3) 0.090(3) 0.133(4) 0.039(3) 0.007(3) -0.023(2)
C34 0.0527(17) 0.055(2) 0.0448(16) 0.0122(14) 0.0026(13) -0.0060(14)
C35 0.061(2) 0.084(3) 0.086(3) 0.041(2) 0.0081(18) 0.0028(19)
O3 0.0626(12) 0.0480(13) 0.0349(10) 0.0019(9) 0.0067(9) 0.0006(9)
C26 0.0390(14) 0.0536(18) 0.0346(14) -0.0001(13) 0.0034(11) -0.0003(12)
C27 0.0326(13) 0.0494(16) 0.0341(13) -0.0066(12) 0.0033(10) 0.0008(11)
C28 0.0441(15) 0.0559(19) 0.0463(16) -0.0080(14) 0.0063(12) 0.0051(13)
C29 0.0600(19) 0.073(2) 0.058(2) -0.0222(19) 0.0164(15) 0.0065(17)
C30 0.068(2) 0.096(3) 0.0399(17) -0.0097(18) 0.0170(15) 0.0065(19)
C31 0.0613(18) 0.082(3) 0.0341(15) 0.0037(16) 0.0108(13) 0.0081(17)
C19' 0.064(2) 0.0296(16) 0.039(2) -0.0011(18) 0.0133(17) -0.0052(19)
C20' 0.088(5) 0.043(4) 0.049(5) 0.004(4) 0.018(4) -0.006(5)
C21' 0.085(7) 0.064(5) 0.062(6) 0.013(4) 0.034(5) -0.014(5)
C22' 0.090(6) 0.068(6) 0.085(8) 0.006(5) 0.044(6) -0.021(5)
C23' 0.085(6) 0.077(6) 0.097(7) 0.011(6) 0.031(5) -0.018(5)
C24' 0.054(5) 0.059(5) 0.058(5) 0.006(4) 0.022(3) -0.007(4)

_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
Cd1 O1 2.1643(19) . ?
Cd1 O5 2.189(2) . ?
Cd1 O2 2.2530(19) . ?
Cd1 O4 2.299(2) . ?
Cd1 N3 2.320(2) . ?
Cd1 O3 2.605(2) 3_666 ?
O1 C7 1.268(3) . ?
O2 C25 1.243(3) . ?
O4 C32 1.427(4) . ?
O4 H4O 0.9300 . ?
O5 C34 1.243(3) . ?
O6 C34 1.260(4) . ?
N1 C7 1.371(3) . ?
N1 N2 1.380(3) . ?
N1 C1 1.425(3) . ?
N2 C9 1.315(3) . ?
N3 C17 1.306(3) . ?
N3 N4 1.389(3) . ?
N4 C25 1.340(3) . ?
N4 H4N 0.8600 . ?
C1 C2 1.381(4) . ?
C1 C6 1.382(4) . ?
C2 C3 1.377(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.376(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.367(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.422(4) . ?
C8 C9 1.428(4) . ?
C8 C17 1.445(4) . ?
C9 C10 1.502(4) . ?
C10 C11 1.523(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.367(4) . ?
C11 C16 1.378(5) . ?
C12 C13 1.396(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.337(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.371(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.371(6) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.507(4) . ?
C18 C19 1.486(4) . ?
C18 C19' 1.546(5) . ?
C18 H18A 0.9601 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18D 0.9600 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C27 1.477(4) . ?
C32 C33 1.426(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.496(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O3 C26 1.345(4) . ?
O3 Cd1 2.605(2) 3_666 ?
O3 H3 0.9300 . ?
C26 C27 1.396(4) . ?
C26 C31 1.402(4) . ?
C27 C28 1.393(4) . ?
C28 C29 1.382(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.370(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.367(5) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C19' C20' 1.3900 . ?
C19' C24' 1.3900 . ?
C20' C21' 1.3900 . ?
C20' H20' 0.9300 . ?
C21' C22' 1.3900 . ?
C21' H21' 0.9300 . ?
C22' C23' 1.3900 . ?
C22' H22' 0.9300 . ?
C23' C24' 1.3900 . ?
C23' H23' 0.9300 . ?
C24' H24' 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 Cd1 O5 101.61(8) . . ?
O1 Cd1 O2 154.39(7) . . ?
O5 Cd1 O2 103.45(8) . . ?
O1 Cd1 O4 96.28(8) . . ?
O5 Cd1 O4 84.31(8) . . ?
O2 Cd1 O4 91.37(8) . . ?
O1 Cd1 N3 82.55(7) . . ?
O5 Cd1 N3 166.78(8) . . ?
O2 Cd1 N3 71.85(7) . . ?
O4 Cd1 N3 107.87(7) . . ?
O1 Cd1 O3 85.72(8) . 3_666 ?
O5 Cd1 O3 77.51(7) . 3_666 ?
O2 Cd1 O3 94.58(7) . 3_666 ?
O4 Cd1 O3 161.73(7) . 3_666 ?
N3 Cd1 O3 90.41(7) . 3_666 ?
C7 O1 Cd1 126.43(17) . . ?
C25 O2 Cd1 116.61(17) . . ?
C32 O4 Cd1 129.1(2) . . ?
C32 O4 H4O 115.4 . . ?
Cd1 O4 H4O 115.4 . . ?
C34 O5 Cd1 130.5(2) . . ?
C7 N1 N2 112.1(2) . . ?
C7 N1 C1 126.8(2) . . ?
N2 N1 C1 120.7(2) . . ?
C9 N2 N1 106.1(2) . . ?
C17 N3 N4 117.5(2) . . ?
C17 N3 Cd1 132.21(16) . . ?
N4 N3 Cd1 110.15(15) . . ?
C25 N4 N3 119.4(2) . . ?
C25 N4 H4N 120.3 . . ?
N3 N4 H4N 120.3 . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 N1 119.8(3) . . ?
C6 C1 N1 119.7(3) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
O1 C7 N1 121.0(2) . . ?
O1 C7 C8 133.6(2) . . ?
N1 C7 C8 105.3(2) . . ?
C7 C8 C9 104.9(2) . . ?
C7 C8 C17 125.5(2) . . ?
C9 C8 C17 129.5(2) . . ?
N2 C9 C8 111.4(2) . . ?
N2 C9 C10 116.5(2) . . ?
C8 C9 C10 132.0(2) . . ?
C9 C10 C11 115.5(2) . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C16 117.9(3) . . ?
C12 C11 C10 121.9(3) . . ?
C16 C11 C10 120.2(3) . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C15 C16 C11 120.9(4) . . ?
C15 C16 H16A 119.5 . . ?
C11 C16 H16A 119.5 . . ?
N3 C17 C8 119.2(2) . . ?
N3 C17 C18 120.2(2) . . ?
C8 C17 C18 120.5(2) . . ?
C19 C18 C17 117.9(4) . . ?
C19 C18 C19' 9.7(4) . . ?
C17 C18 C19' 110.0(4) . . ?
C19 C18 H18A 108.0 . . ?
C17 C18 H18A 107.9 . . ?
C19' C18 H18A 117.1 . . ?
C19 C18 H18B 107.7 . . ?
C17 C18 H18B 107.6 . . ?
C19' C18 H18B 106.6 . . ?
H18A C18 H18B 107.2 . . ?
C19 C18 H18C 101.1 . . ?
C17 C18 H18C 109.8 . . ?
C19' C18 H18C 109.9 . . ?
H18A C18 H18C 7.5 . . ?
H18B C18 H18C 112.8 . . ?
C19 C18 H18D 109.8 . . ?
C17 C18 H18D 109.4 . . ?
C19' C18 H18D 109.4 . . ?
H18A C18 H18D 102.7 . . ?
H18B C18 H18D 4.6 . . ?
H18C C18 H18D 108.3 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 119.1(3) . . ?
C24 C19 C18 120.8(3) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
O2 C25 N4 121.8(2) . . ?
O2 C25 C27 120.8(2) . . ?
N4 C25 C27 117.3(2) . . ?
C33 C32 O4 113.5(3) . . ?
C33 C32 H32A 108.9 . . ?
O4 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
O4 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C34 O6 123.4(3) . . ?
O5 C34 C35 117.8(3) . . ?
O6 C34 C35 118.8(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C26 O3 Cd1 115.32(17) . 3_666 ?
C26 O3 H3 122.3 . . ?
Cd1 O3 H3 122.3 3_666 . ?
O3 C26 C27 121.0(2) . . ?
O3 C26 C31 120.0(3) . . ?
C27 C26 C31 119.0(3) . . ?
C28 C27 C26 119.1(2) . . ?
C28 C27 C25 116.9(3) . . ?
C26 C27 C25 123.9(3) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 H29A 120.2 . . ?
C28 C29 H29A 120.2 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 H31A 119.8 . . ?
C26 C31 H31A 119.8 . . ?
C20' C19' C24' 120.0 . . ?
C20' C19' C18 119.9(3) . . ?
C24' C19' C18 120.0(3) . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C22' C21' C20' 120.0 . . ?
C22' C21' H21' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C23' C24' C19' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C19' C24' H24' 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cd1 O1 C7 169.2(2) . . . . ?
O2 Cd1 O1 C7 1.2(3) . . . . ?
O4 Cd1 O1 C7 -105.3(2) . . . . ?
N3 Cd1 O1 C7 1.9(2) . . . . ?
O3 Cd1 O1 C7 92.9(2) 3_666 . . . ?
O1 Cd1 O2 C25 -0.5(3) . . . . ?
O5 Cd1 O2 C25 -168.33(17) . . . . ?
O4 Cd1 O2 C25 107.19(18) . . . . ?
N3 Cd1 O2 C25 -1.18(16) . . . . ?
O3 Cd1 O2 C25 -90.10(17) 3_666 . . . ?
O1 Cd1 O4 C32 61.5(3) . . . . ?
O5 Cd1 O4 C32 162.6(3) . . . . ?
O2 Cd1 O4 C32 -94.0(3) . . . . ?
N3 Cd1 O4 C32 -22.6(3) . . . . ?
O3 Cd1 O4 C32 156.9(3) 3_666 . . . ?
O1 Cd1 O5 C34 -42.0(3) . . . . ?
O2 Cd1 O5 C34 132.7(3) . . . . ?
O4 Cd1 O5 C34 -137.2(3) . . . . ?
N3 Cd1 O5 C34 65.2(5) . . . . ?
O3 Cd1 O5 C34 40.9(3) 3_666 . . . ?
C7 N1 N2 C9 -1.9(3) . . . . ?
C1 N1 N2 C9 -175.5(2) . . . . ?
O1 Cd1 N3 C17 2.7(2) . . . . ?
O5 Cd1 N3 C17 -106.6(4) . . . . ?
O2 Cd1 N3 C17 -177.6(2) . . . . ?
O4 Cd1 N3 C17 97.0(2) . . . . ?
O3 Cd1 N3 C17 -82.9(2) 3_666 . . . ?
O1 Cd1 N3 N4 178.90(15) . . . . ?
O5 Cd1 N3 N4 69.6(4) . . . . ?
O2 Cd1 N3 N4 -1.41(14) . . . . ?
O4 Cd1 N3 N4 -86.87(15) . . . . ?
O3 Cd1 N3 N4 93.27(15) 3_666 . . . ?
C17 N3 N4 C25 -179.3(2) . . . . ?
Cd1 N3 N4 C25 3.9(2) . . . . ?
C7 N1 C1 C2 41.8(4) . . . . ?
N2 N1 C1 C2 -145.6(3) . . . . ?
C7 N1 C1 C6 -138.0(3) . . . . ?
N2 N1 C1 C6 34.6(4) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
N1 C1 C2 C3 -179.4(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
N1 C1 C6 C5 -179.6(3) . . . . ?
C4 C5 C6 C1 -1.5(5) . . . . ?
Cd1 O1 C7 N1 175.97(17) . . . . ?
Cd1 O1 C7 C8 -1.7(4) . . . . ?
N2 N1 C7 O1 -175.2(2) . . . . ?
C1 N1 C7 O1 -2.1(4) . . . . ?
N2 N1 C7 C8 3.0(3) . . . . ?
C1 N1 C7 C8 176.2(2) . . . . ?
O1 C7 C8 C9 175.0(3) . . . . ?
N1 C7 C8 C9 -2.9(3) . . . . ?
O1 C7 C8 C17 -3.7(5) . . . . ?
N1 C7 C8 C17 178.4(2) . . . . ?
N1 N2 C9 C8 -0.1(3) . . . . ?
N1 N2 C9 C10 177.7(2) . . . . ?
C7 C8 C9 N2 1.9(3) . . . . ?
C17 C8 C9 N2 -179.4(2) . . . . ?
C7 C8 C9 C10 -175.5(3) . . . . ?
C17 C8 C9 C10 3.2(4) . . . . ?
N2 C9 C10 C11 97.9(3) . . . . ?
C8 C9 C10 C11 -84.8(3) . . . . ?
C9 C10 C11 C12 -28.9(4) . . . . ?
C9 C10 C11 C16 152.2(3) . . . . ?
C16 C11 C12 C13 1.1(5) . . . . ?
C10 C11 C12 C13 -177.8(3) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C14 C15 C16 C11 1.1(7) . . . . ?
C12 C11 C16 C15 -2.0(6) . . . . ?
C10 C11 C16 C15 177.0(4) . . . . ?
N4 N3 C17 C8 176.6(2) . . . . ?
Cd1 N3 C17 C8 -7.4(3) . . . . ?
N4 N3 C17 C18 -2.7(3) . . . . ?
Cd1 N3 C17 C18 173.25(16) . . . . ?
C7 C8 C17 N3 8.1(4) . . . . ?
C9 C8 C17 N3 -170.4(2) . . . . ?
C7 C8 C17 C18 -172.6(2) . . . . ?
C9 C8 C17 C18 9.0(4) . . . . ?
N3 C17 C18 C19 69.4(6) . . . . ?
C8 C17 C18 C19 -109.9(6) . . . . ?
N3 C17 C18 C19' 75.6(6) . . . . ?
C8 C17 C18 C19' -103.7(6) . . . . ?
C17 C18 C19 C20 -148.5(4) . . . . ?
C19' C18 C19 C20 174(7) . . . . ?
C17 C18 C19 C24 30.4(9) . . . . ?
C19' C18 C19 C24 -7(6) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C21 178.9(11) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C18 C19 C24 C23 -178.9(11) . . . . ?
Cd1 O2 C25 N4 3.9(3) . . . . ?
Cd1 O2 C25 C27 -174.00(16) . . . . ?
N3 N4 C25 O2 -5.5(3) . . . . ?
N3 N4 C25 C27 172.47(19) . . . . ?
Cd1 O4 C32 C33 54.7(5) . . . . ?
Cd1 O5 C34 O6 -30.7(5) . . . . ?
Cd1 O5 C34 C35 150.4(3) . . . . ?
Cd1 O3 C26 C27 84.9(3) 3_666 . . . ?
Cd1 O3 C26 C31 -92.6(3) 3_666 . . . ?
O3 C26 C27 C28 -174.9(2) . . . . ?
C31 C26 C27 C28 2.5(4) . . . . ?
O3 C26 C27 C25 6.4(4) . . . . ?
C31 C26 C27 C25 -176.1(2) . . . . ?
O2 C25 C27 C28 15.4(3) . . . . ?
N4 C25 C27 C28 -162.6(2) . . . . ?
O2 C25 C27 C26 -165.9(2) . . . . ?
N4 C25 C27 C26 16.1(4) . . . . ?
C26 C27 C28 C29 -2.6(4) . . . . ?
C25 C27 C28 C29 176.1(3) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C28 C29 C30 C31 0.6(5) . . . . ?
C29 C30 C31 C26 -0.7(5) . . . . ?
O3 C26 C31 C30 176.5(3) . . . . ?
C27 C26 C31 C30 -0.9(5) . . . . ?
C19 C18 C19' C20' -5(6) . . . . ?
C17 C18 C19' C20' -150.1(6) . . . . ?
C19 C18 C19' C24' 172(7) . . . . ?
C17 C18 C19' C24' 26.3(9) . . . . ?
C24' C19' C20' C21' 0.0 . . . . ?
C18 C19' C20' C21' 176.4(12) . . . . ?
C19' C20' C21' C22' 0.0 . . . . ?
C20' C21' C22' C23' 0.0 . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C22' C23' C24' C19' 0.0 . . . . ?
C20' C19' C24' C23' 0.0 . . . . ?
C18 C19' C24' C23' -176.4(12) . . . . ?

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
O4 H4O N2 0.93 2.09 2.786(3) 130.3 2
N4 H4N O3 0.86 2.00 2.654(3) 131.8 .

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.065


data_3
_database_code_depnum_ccdc_archive 'CCDC 634170'
#TrackingRef '3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C186 H144 Cu6 N24 O18'
_chemical_formula_sum            'C186 H144 Cu6 N24 O18'
_chemical_formula_weight         3384.49

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           trigonal
_symmetry_space_group_name_H-M   R-3
_symmetry_space_group_name_Hall  -R


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   32.466(3)
_cell_length_b                   32.466(3)
_cell_length_c                   13.2855(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12127(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    17032
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5238
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8350
_exptl_absorpt_correction_T_max  0.9123
_exptl_absorpt_process_details   Abscor

_exptl_special_details           
;
Jacobson, R. (1998) Private communication
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-axis SPIDER'
_diffrn_measurement_method       '\w oscillation'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44794
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4705
_reflns_number_gt                3087
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_cell_refinement       'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. The following restraints
were applied (given as SHELXL lines):
dfix 1.5 .01 c10 c11 c10 c11' c18 c19 c18 c19'
sadi .01 c10 c12 c10 c16 c10 c12' c10 c16'
sadi .01 c18 c20 c18 c24 c18 c20' c18 c24'
eadp c13 c13'
eadp c12 c12'
eadp c20 c20'
eadp c21 c21'
isor .01 c11 > c16'
isor .01 c19 > c24'
eadp c11 c11'
eadp c19 c19'
;

_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^)+(0.0884P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4705
_refine_ls_number_parameters     369
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1563
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.230674(18) 0.144745(17) 0.58540(4) 0.0493(2) Uani 1 1 d . . .
O1 O 0.19127(10) 0.08951(10) 0.5085(2) 0.0522(7) Uani 1 1 d . . .
O2 O 0.27107(10) 0.19887(9) 0.6698(2) 0.0520(7) Uani 1 1 d . . .
O3 O 0.35058(14) 0.17030(12) 0.8783(3) 0.0703(10) Uani 1 1 d . . .
N1 N 0.16860(12) 0.01361(12) 0.4578(3) 0.0509(9) Uani 1 1 d . . .
N2 N 0.17746(12) -0.02290(11) 0.4828(3) 0.0482(8) Uani 1 1 d . . .
N3 N 0.25586(11) 0.11360(11) 0.6690(2) 0.0463(8) Uani 1 1 d . . .
N4 N 0.28639(12) 0.14353(12) 0.7431(2) 0.0482(8) Uani 1 1 d . . .
C1 C 0.10770(17) 0.02741(17) 0.3884(4) 0.0653(13) Uani 1 1 d . . .
H1A H 0.1073 0.0424 0.4494 0.078 Uiso 1 1 calc R . .
C2 C 0.07816(19) 0.0233(2) 0.3100(5) 0.0815(16) Uani 1 1 d . . .
H2A H 0.0579 0.0365 0.3166 0.098 Uiso 1 1 calc R . .
C3 C 0.0776(2) 0.0005(2) 0.2223(4) 0.0855(17) Uani 1 1 d . . .
H3A H 0.0566 -0.0025 0.1693 0.103 Uiso 1 1 calc R . .
C4 C 0.10762(19) -0.01791(19) 0.2113(4) 0.0745(14) Uani 1 1 d . . .
H4A H 0.1069 -0.0341 0.1512 0.089 Uiso 1 1 calc R . .
C5 C 0.13859(17) -0.01271(16) 0.2880(3) 0.0590(12) Uani 1 1 d . . .
H5A H 0.1602 -0.0242 0.2798 0.071 Uiso 1 1 calc R . .
C6 C 0.13808(15) 0.00931(15) 0.3772(3) 0.0531(11) Uani 1 1 d . . .
C7 C 0.19288(15) 0.05126(15) 0.5204(3) 0.0496(10) Uani 1 1 d . . .
C8 C 0.21726(14) 0.03835(14) 0.5911(3) 0.0466(10) Uani 1 1 d . . .
C9 C 0.20504(14) -0.00865(14) 0.5622(3) 0.0485(10) Uani 1 1 d . A .
C10 C 0.21691(15) -0.04335(15) 0.6092(3) 0.0600(12) Uani 1 1 d D . .
H10A H 0.2506 -0.0274 0.6211 0.072 Uiso 0.513(9) 1 d PR A 1
H10B H 0.2094 -0.0686 0.5621 0.072 Uiso 0.513(9) 1 d PR A 1
H10C H 0.2505 -0.0273 0.6217 0.072 Uiso 0.487(9) 1 d PR A 2
H10D H 0.2098 -0.0683 0.5617 0.072 Uiso 0.487(9) 1 d PR A 2
C11 C 0.19146(12) -0.06506(13) 0.7073(2) 0.0679(13) Uani 0.513(9) 1 d PGDU A 1
C12 C 0.14480(13) -0.07473(18) 0.7163(3) 0.0598(15) Uani 0.513(9) 1 d PGDU A 1
H12 H 0.1294 -0.0700 0.6605 0.072 Uiso 0.513(9) 1 calc PR A 1
C13 C 0.12074(14) -0.09136(17) 0.8070(4) 0.0807(18) Uani 0.513(9) 1 d PGU A 1
H13 H 0.0888 -0.0980 0.8132 0.097 Uiso 0.513(9) 1 calc PR A 1
C14 C 0.14334(18) -0.0983(2) 0.8887(2) 0.102(5) Uani 0.513(9) 1 d PGU A 1
H14 H 0.1269 -0.1097 0.9507 0.122 Uiso 0.513(9) 1 calc PR A 1
C15 C 0.19000(18) -0.0886(3) 0.8797(3) 0.092(4) Uani 0.513(9) 1 d PGU A 1
H15 H 0.2054 -0.0934 0.9355 0.110 Uiso 0.513(9) 1 calc PR A 1
C16 C 0.21406(13) -0.0720(3) 0.7890(4) 0.076(3) Uani 0.513(9) 1 d PGDU A 1
H16 H 0.2460 -0.0654 0.7828 0.091 Uiso 0.513(9) 1 calc PR A 1
C11' C 0.19111(12) -0.06579(13) 0.7071(2) 0.0679(13) Uani 0.487(9) 1 d PGDU A 2
C12' C 0.15135(14) -0.06458(14) 0.7414(4) 0.0598(15) Uani 0.487(9) 1 d PGDU A 2
H12' H 0.1402 -0.0466 0.7063 0.072 Uiso 0.487(9) 1 calc PR A 2
C13' C 0.12800(15) -0.08987(16) 0.8274(3) 0.0807(18) Uani 0.487(9) 1 d PGU A 2
H13' H 0.1002 -0.0901 0.8503 0.097 Uiso 0.487(9) 1 calc PR A 2
C14' C 0.14572(18) -0.1148(2) 0.8795(3) 0.100(5) Uani 0.487(9) 1 d PGU A 2
H14' H 0.1320 -0.1291 0.9423 0.120 Uiso 0.487(9) 1 calc PR A 2
C15' C 0.1832(2) -0.1190(3) 0.8409(5) 0.114(5) Uani 0.487(9) 1 d PGU A 2
H15' H 0.1930 -0.1387 0.8735 0.136 Uiso 0.487(9) 1 calc PR A 2
C16' C 0.20624(18) -0.0942(2) 0.7542(5) 0.100(5) Uani 0.487(9) 1 d PGDU A 2
H16' H 0.2321 -0.0966 0.7274 0.120 Uiso 0.487(9) 1 calc PR A 2
C17 C 0.24820(14) 0.07012(15) 0.6671(3) 0.0473(10) Uani 1 1 d . A .
C18 C 0.27153(15) 0.05476(15) 0.7437(3) 0.0502(10) Uani 1 1 d D . .
H18A H 0.3037 0.0801 0.7521 0.060 Uiso 0.513(9) 1 d PR A 1
H18B H 0.2728 0.0279 0.7173 0.060 Uiso 0.513(9) 1 d PR A 1
H18C H 0.3038 0.0801 0.7518 0.060 Uiso 0.487(9) 1 d PR A 2
H18D H 0.2726 0.0278 0.7175 0.060 Uiso 0.487(9) 1 d PR A 2
C19 C 0.24856(12) 0.04180(13) 0.8461(2) 0.0604(12) Uani 0.513(9) 1 d PGDU A 1
C20 C 0.20412(14) 0.0374(2) 0.8602(3) 0.0602(17) Uani 0.513(9) 1 d PGDU A 1
H20 H 0.1871 0.0397 0.8043 0.072 Uiso 0.513(9) 1 calc PR A 1
C21 C 0.18454(14) 0.0297(2) 0.9562(3) 0.093(2) Uani 0.513(9) 1 d PGU A 1
H21 H 0.1542 0.0267 0.9658 0.112 Uiso 0.513(9) 1 calc PR A 1
C22 C 0.20941(18) 0.0264(2) 1.0380(2) 0.088(4) Uani 0.513(9) 1 d PGU A 1
H22 H 0.1960 0.0211 1.1035 0.105 Uiso 0.513(9) 1 calc PR A 1
C23 C 0.2539(2) 0.0307(4) 1.0238(2) 0.081(3) Uani 0.513(9) 1 d PGU A 1
H23 H 0.2709 0.0285 1.0797 0.097 Uiso 0.513(9) 1 calc PR A 1
C24 C 0.27344(15) 0.0385(3) 0.9279(3) 0.073(3) Uani 0.513(9) 1 d PGDU A 1
H24 H 0.3038 0.0415 0.9182 0.087 Uiso 0.513(9) 1 calc PR A 1
C19' C 0.24867(12) 0.04210(13) 0.8461(2) 0.0604(12) Uani 0.487(9) 1 d PGDU A 2
C20' C 0.21438(17) 0.05282(18) 0.8777(3) 0.0602(17) Uani 0.487(9) 1 d PGDU A 2
H20' H 0.2064 0.0717 0.8365 0.072 Uiso 0.487(9) 1 calc PR A 2
C21' C 0.19177(16) 0.03604(18) 0.9695(3) 0.093(2) Uani 0.487(9) 1 d PGU A 2
H21' H 0.1682 0.0432 0.9909 0.112 Uiso 0.487(9) 1 calc PR A 2
C22' C 0.20367(19) 0.0087(2) 1.0300(3) 0.110(6) Uani 0.487(9) 1 d PGU A 2
H22' H 0.1897 -0.0011 1.0947 0.132 Uiso 0.487(9) 1 calc PR A 2
C23' C 0.2360(3) -0.0042(3) 0.9960(5) 0.127(6) Uani 0.487(9) 1 d PGU A 2
H23' H 0.2428 -0.0243 1.0358 0.153 Uiso 0.487(9) 1 calc PR A 2
C24' C 0.2583(2) 0.0123(2) 0.9038(4) 0.093(4) Uani 0.487(9) 1 d PGDU A 2
H24' H 0.2802 0.0031 0.8802 0.112 Uiso 0.487(9) 1 calc PR A 2
C25 C 0.29191(15) 0.18654(15) 0.7368(3) 0.0487(10) Uani 1 1 d . . .
C26 C 0.32362(14) 0.22184(14) 0.8122(3) 0.0474(10) Uani 1 1 d . . .
C27 C 0.32705(15) 0.26640(15) 0.8173(3) 0.0557(11) Uani 1 1 d . . .
H27A H 0.3091 0.2739 0.7722 0.067 Uiso 1 1 calc R . .
C28 C 0.35639(16) 0.29976(17) 0.8875(4) 0.0624(12) Uani 1 1 d . . .
H28A H 0.3584 0.3300 0.8902 0.075 Uiso 1 1 calc R . .
C29 C 0.38254(16) 0.28935(17) 0.9532(3) 0.0598(12) Uani 1 1 d . . .
H29A H 0.4024 0.3123 1.0016 0.072 Uiso 1 1 calc R . .
C30 C 0.38007(16) 0.24602(16) 0.9492(3) 0.0579(11) Uani 1 1 d . . .
H30A H 0.3985 0.2391 0.9946 0.069 Uiso 1 1 calc R . .
C31 C 0.35084(16) 0.21198(15) 0.8793(3) 0.0543(11) Uani 1 1 d . . .
H3O H 0.3285(14) 0.1534(14) 0.849(3) 0.033(11) Uiso 1 1 d . . .

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
Cu 0.0498(3) 0.0429(3) 0.0574(3) -0.0015(2) -0.0050(2) 0.0247(3)
O1 0.0573(18) 0.0426(16) 0.0580(17) -0.0091(13) -0.0093(14) 0.0261(14)
O2 0.0544(18) 0.0393(15) 0.0619(18) -0.0048(13) -0.0089(14) 0.0231(14)
O3 0.074(2) 0.050(2) 0.083(2) -0.0129(17) -0.034(2) 0.0279(19)
N1 0.050(2) 0.046(2) 0.056(2) -0.0016(16) 0.0001(17) 0.0240(17)
N2 0.046(2) 0.0407(19) 0.058(2) -0.0027(16) -0.0004(16) 0.0213(16)
N3 0.0412(19) 0.0417(19) 0.056(2) 0.0003(15) -0.0048(15) 0.0203(16)
N4 0.0443(19) 0.0412(19) 0.057(2) -0.0016(15) -0.0045(16) 0.0197(16)
C1 0.055(3) 0.061(3) 0.076(3) -0.010(2) -0.012(2) 0.026(2)
C2 0.063(3) 0.084(4) 0.103(4) -0.009(3) -0.022(3) 0.041(3)
C3 0.068(4) 0.090(4) 0.085(4) 0.003(3) -0.023(3) 0.030(3)
C4 0.074(4) 0.071(3) 0.065(3) -0.003(3) -0.013(3) 0.026(3)
C5 0.059(3) 0.056(3) 0.056(3) 0.000(2) -0.001(2) 0.024(2)
C6 0.043(2) 0.045(2) 0.061(3) 0.001(2) -0.005(2) 0.015(2)
C7 0.046(2) 0.044(2) 0.054(2) -0.0064(19) 0.0027(19) 0.019(2)
C8 0.047(2) 0.042(2) 0.052(2) 0.0047(18) 0.0023(19) 0.023(2)
C9 0.044(2) 0.041(2) 0.060(3) 0.0004(19) 0.0032(19) 0.021(2)
C10 0.059(3) 0.043(2) 0.078(3) -0.009(2) -0.014(2) 0.026(2)
C11 0.073(3) 0.048(3) 0.071(3) 0.002(2) -0.012(2) 0.022(2)
C12 0.079(4) 0.050(3) 0.040(3) -0.016(3) -0.009(3) 0.025(3)
C13 0.084(4) 0.081(4) 0.064(4) 0.006(3) -0.007(3) 0.031(3)
C14 0.112(9) 0.083(7) 0.119(9) 0.026(6) 0.003(7) 0.054(7)
C15 0.099(7) 0.087(7) 0.100(7) 0.025(6) 0.001(6) 0.054(6)
C16 0.071(6) 0.071(7) 0.079(6) 0.020(5) -0.008(5) 0.031(5)
C11' 0.073(3) 0.048(3) 0.071(3) 0.002(2) -0.012(2) 0.022(2)
C12' 0.079(4) 0.050(3) 0.040(3) -0.016(3) -0.009(3) 0.025(3)
C13' 0.084(4) 0.081(4) 0.064(4) 0.006(3) -0.007(3) 0.031(3)
C14' 0.121(10) 0.083(8) 0.083(8) 0.042(6) -0.008(7) 0.041(7)
C15' 0.143(10) 0.095(8) 0.105(8) 0.024(7) -0.015(7) 0.061(7)
C16' 0.116(9) 0.086(8) 0.097(8) 0.000(6) -0.026(7) 0.050(7)
C17 0.045(2) 0.047(2) 0.050(2) 0.0041(19) 0.0038(18) 0.024(2)
C18 0.052(3) 0.045(2) 0.058(2) -0.0041(19) -0.005(2) 0.028(2)
C19 0.060(3) 0.056(3) 0.060(3) 0.005(2) -0.007(2) 0.024(2)
C20 0.072(4) 0.047(4) 0.058(3) -0.015(3) -0.004(3) 0.027(3)
C21 0.094(4) 0.108(5) 0.079(4) -0.005(3) 0.003(3) 0.051(4)
C22 0.087(8) 0.083(7) 0.084(7) 0.005(5) 0.021(6) 0.036(6)
C23 0.085(7) 0.091(7) 0.059(5) 0.017(5) -0.003(5) 0.039(6)
C24 0.069(6) 0.089(7) 0.063(5) 0.010(5) 0.002(5) 0.043(5)
C19' 0.060(3) 0.056(3) 0.060(3) 0.005(2) -0.007(2) 0.024(2)
C20' 0.072(4) 0.047(4) 0.058(3) -0.015(3) -0.004(3) 0.027(3)
C21' 0.094(4) 0.108(5) 0.079(4) -0.005(3) 0.003(3) 0.051(4)
C22' 0.126(10) 0.112(9) 0.087(8) 0.030(6) 0.009(7) 0.055(7)
C23' 0.131(10) 0.147(10) 0.103(8) 0.049(7) -0.002(7) 0.069(8)
C24' 0.081(7) 0.110(9) 0.084(7) 0.022(6) -0.008(6) 0.044(6)
C25 0.046(2) 0.050(2) 0.051(2) -0.0019(19) 0.0016(19) 0.025(2)
C26 0.045(2) 0.046(2) 0.051(2) -0.0027(19) 0.0004(18) 0.022(2)
C27 0.046(2) 0.055(3) 0.068(3) -0.003(2) -0.001(2) 0.026(2)
C28 0.053(3) 0.052(3) 0.077(3) -0.013(2) -0.001(2) 0.023(2)
C29 0.047(3) 0.057(3) 0.060(3) -0.009(2) 0.002(2) 0.014(2)
C30 0.056(3) 0.057(3) 0.056(3) -0.005(2) -0.007(2) 0.024(2)
C31 0.053(3) 0.045(2) 0.060(3) -0.001(2) 0.001(2) 0.021(2)

_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
Cu O1 1.898(3) . ?
Cu N3 1.937(3) . ?
Cu O2 1.940(3) . ?
Cu N2 1.991(3) 12_556 ?
O1 C7 1.279(5) . ?
O2 C25 1.296(5) . ?
O3 C31 1.349(5) . ?
O3 H3O 0.76(4) . ?
N1 C7 1.358(5) . ?
N1 N2 1.393(4) . ?
N1 C6 1.418(5) . ?
N2 C9 1.310(5) . ?
N2 Cu 1.991(3) 11_556 ?
N3 C17 1.305(5) . ?
N3 N4 1.390(4) . ?
N4 C25 1.319(5) . ?
C1 C2 1.376(7) . ?
C1 C6 1.386(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.376(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(6) . ?
C5 H5A 0.9500 . ?
C7 C8 1.420(6) . ?
C8 C9 1.424(5) . ?
C8 C17 1.434(6) . ?
C9 C10 1.497(6) . ?
C10 C11 1.515(4) . ?
C10 C11' 1.521(4) . ?
C10 H10A 0.9598 . ?
C10 H10B 0.9597 . ?
C10 H10C 0.9598 . ?
C10 H10D 0.9600 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C11' C12' 1.3877 . ?
C11' C16' 1.3920 . ?
C12' C13' 1.3900 . ?
C12' H12' 0.9500 . ?
C13' C14' 1.3890 . ?
C13' H13' 0.9500 . ?
C14' C15' 1.3889 . ?
C14' H14' 0.9500 . ?
C15' C16' 1.3889 . ?
C15' H15' 0.9500 . ?
C16' H16' 0.9500 . ?
C17 C18 1.495(5) . ?
C18 C19' 1.505(4) . ?
C18 C19 1.506(4) . ?
C18 H18A 0.9599 . ?
C18 H18B 0.9598 . ?
C18 H18C 0.9601 . ?
C18 H18D 0.9599 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C19' C20' 1.3871 . ?
C19' C24' 1.3882 . ?
C20' C21' 1.3864 . ?
C20' H20' 0.9500 . ?
C21' C22' 1.3871 . ?
C21' H21' 0.9500 . ?
C22' C23' 1.3863 . ?
C22' H22' 0.9500 . ?
C23' C24' 1.3865 . ?
C23' H23' 0.9500 . ?
C24' H24' 0.9500 . ?
C25 C26 1.482(6) . ?
C26 C27 1.396(6) . ?
C26 C31 1.400(6) . ?
C27 C28 1.385(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.373(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.369(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.391(6) . ?
C30 H30A 0.9500 . ?

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 Cu N3 94.39(13) . . ?
O1 Cu O2 176.77(12) . . ?
N3 Cu O2 82.56(13) . . ?
O1 Cu N2 88.83(13) . 12_556 ?
N3 Cu N2 171.85(14) . 12_556 ?
O2 Cu N2 94.05(13) . 12_556 ?
C7 O1 Cu 121.0(3) . . ?
C25 O2 Cu 109.8(2) . . ?
C31 O3 H3O 105(3) . . ?
C7 N1 N2 110.2(3) . . ?
C7 N1 C6 127.9(4) . . ?
N2 N1 C6 121.9(3) . . ?
C9 N2 N1 106.7(3) . . ?
C9 N2 Cu 130.5(3) . 11_556 ?
N1 N2 Cu 122.4(3) . 11_556 ?
C17 N3 N4 117.0(3) . . ?
C17 N3 Cu 130.7(3) . . ?
N4 N3 Cu 112.4(2) . . ?
C25 N4 N3 111.6(3) . . ?
C2 C1 C6 119.2(5) . . ?
C2 C1 H1A 120.4 . . ?
C6 C1 H1A 120.4 . . ?
C1 C2 C3 120.9(5) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 120.3(4) . . ?
C1 C6 N1 119.2(4) . . ?
C5 C6 N1 120.5(4) . . ?
O1 C7 N1 120.7(4) . . ?
O1 C7 C8 132.0(4) . . ?
N1 C7 C8 107.3(4) . . ?
C7 C8 C9 103.9(4) . . ?
C7 C8 C17 123.1(4) . . ?
C9 C8 C17 132.9(4) . . ?
N2 C9 C8 111.8(4) . . ?
N2 C9 C10 117.3(4) . . ?
C8 C9 C10 130.9(4) . . ?
C9 C10 C11 115.0(3) . . ?
C9 C10 C11' 115.5(3) . . ?
C11 C10 C11' 0.7 . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10A 108.6 . . ?
C11' C10 H10A 108.9 . . ?
C9 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C11' C10 H10B 107.7 . . ?
H10A C10 H10B 107.6 . . ?
C9 C10 H10C 108.2 . . ?
C11 C10 H10C 108.2 . . ?
C11' C10 H10C 108.5 . . ?
H10A C10 H10C 0.6 . . ?
H10B C10 H10C 108.2 . . ?
C9 C10 H10D 108.4 . . ?
C11 C10 H10D 109.1 . . ?
C11' C10 H10D 108.4 . . ?
H10A C10 H10D 107.0 . . ?
H10B C10 H10D 0.7 . . ?
H10C C10 H10D 107.6 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 117.3(2) . . ?
C16 C11 C10 122.5(2) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C12' C11' C16' 120.8 . . ?
C12' C11' C10 124.4(2) . . ?
C16' C11' C10 114.2(2) . . ?
C11' C12' C13' 119.5 . . ?
C11' C12' H12' 120.2 . . ?
C13' C12' H12' 120.2 . . ?
C14' C13' C12' 119.4 . . ?
C14' C13' H13' 120.3 . . ?
C12' C13' H13' 120.3 . . ?
C15' C14' C13' 120.7 . . ?
C15' C14' H14' 119.6 . . ?
C13' C14' H14' 119.6 . . ?
C14' C15' C16' 119.6 . . ?
C14' C15' H15' 120.2 . . ?
C16' C15' H15' 120.2 . . ?
C15' C16' C11' 119.4 . . ?
C15' C16' H16' 120.3 . . ?
C11' C16' H16' 120.3 . . ?
N3 C17 C8 118.5(4) . . ?
N3 C17 C18 119.6(4) . . ?
C8 C17 C18 121.9(4) . . ?
C17 C18 C19' 116.3(3) . . ?
C17 C18 C19 116.4(3) . . ?
C19' C18 C19 0.3 . . ?
C17 C18 H18A 107.9 . . ?
C19' C18 H18A 107.8 . . ?
C19 C18 H18A 108.0 . . ?
C17 C18 H18B 108.3 . . ?
C19' C18 H18B 108.8 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C17 C18 H18C 107.9 . . ?
C19' C18 H18C 108.0 . . ?
C19 C18 H18C 108.2 . . ?
H18A C18 H18C 0.3 . . ?
H18B C18 H18C 107.2 . . ?
C17 C18 H18D 108.3 . . ?
C19' C18 H18D 108.5 . . ?
C19 C18 H18D 108.2 . . ?
H18A C18 H18D 107.7 . . ?
H18B C18 H18D 0.3 . . ?
H18C C18 H18D 107.5 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 119.6(2) . . ?
C24 C19 C18 120.1(2) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C20' C19' C24' 119.8 . . ?
C20' C19' C18 123.6(2) . . ?
C24' C19' C18 115.9(2) . . ?
C21' C20' C19' 120.1 . . ?
C21' C20' H20' 119.9 . . ?
C19' C20' H20' 119.9 . . ?
C20' C21' C22' 119.9 . . ?
C20' C21' H21' 120.1 . . ?
C22' C21' H21' 120.1 . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C23' C24' C19' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C19' C24' H24' 120.0 . . ?
O2 C25 N4 123.7(4) . . ?
O2 C25 C26 119.6(4) . . ?
N4 C25 C26 116.8(4) . . ?
C27 C26 C31 118.3(4) . . ?
C27 C26 C25 119.9(4) . . ?
C31 C26 C25 121.8(4) . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C31 120.5(4) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
O3 C31 C30 117.6(4) . . ?
O3 C31 C26 122.3(4) . . ?
C30 C31 C26 120.1(4) . . ?

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
N3 Cu O1 C7 -5.5(3) . . . . ?
O2 Cu O1 C7 -25(2) . . . . ?
N2 Cu O1 C7 -178.0(3) 12_556 . . . ?
O1 Cu O2 C25 18(2) . . . . ?
N3 Cu O2 C25 -1.7(3) . . . . ?
N2 Cu O2 C25 170.9(3) 12_556 . . . ?
C7 N1 N2 C9 2.7(4) . . . . ?
C6 N1 N2 C9 -177.4(4) . . . . ?
C7 N1 N2 Cu 175.6(3) . . . 11_556 ?
C6 N1 N2 Cu -4.5(5) . . . 11_556 ?
O1 Cu N3 C17 2.0(4) . . . . ?
O2 Cu N3 C17 -179.1(4) . . . . ?
N2 Cu N3 C17 115.0(10) 12_556 . . . ?
O1 Cu N3 N4 -177.0(2) . . . . ?
O2 Cu N3 N4 1.9(2) . . . . ?
N2 Cu N3 N4 -63.9(11) 12_556 . . . ?
C17 N3 N4 C25 179.2(4) . . . . ?
Cu N3 N4 C25 -1.7(4) . . . . ?
C6 C1 C2 C3 1.7(8) . . . . ?
C1 C2 C3 C4 -1.2(9) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C3 C4 C5 C6 2.5(8) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
C2 C1 C6 N1 179.8(4) . . . . ?
C4 C5 C6 C1 -2.0(7) . . . . ?
C4 C5 C6 N1 178.0(4) . . . . ?
C7 N1 C6 C1 -39.6(6) . . . . ?
N2 N1 C6 C1 140.5(4) . . . . ?
C7 N1 C6 C5 140.4(4) . . . . ?
N2 N1 C6 C5 -39.6(6) . . . . ?
Cu O1 C7 N1 -172.7(3) . . . . ?
Cu O1 C7 C8 6.5(6) . . . . ?
N2 N1 C7 O1 177.4(4) . . . . ?
C6 N1 C7 O1 -2.6(7) . . . . ?
N2 N1 C7 C8 -2.0(4) . . . . ?
C6 N1 C7 C8 178.0(4) . . . . ?
O1 C7 C8 C9 -178.7(4) . . . . ?
N1 C7 C8 C9 0.6(4) . . . . ?
O1 C7 C8 C17 -1.7(7) . . . . ?
N1 C7 C8 C17 177.6(4) . . . . ?
N1 N2 C9 C8 -2.3(5) . . . . ?
Cu N2 C9 C8 -174.4(3) 11_556 . . . ?
N1 N2 C9 C10 175.5(3) . . . . ?
Cu N2 C9 C10 3.4(6) 11_556 . . . ?
C7 C8 C9 N2 1.1(5) . . . . ?
C17 C8 C9 N2 -175.4(4) . . . . ?
C7 C8 C9 C10 -176.3(4) . . . . ?
C17 C8 C9 C10 7.2(8) . . . . ?
N2 C9 C10 C11 -105.6(4) . . . . ?
C8 C9 C10 C11 71.6(6) . . . . ?
N2 C9 C10 C11' -104.9(4) . . . . ?
C8 C9 C10 C11' 72.3(6) . . . . ?
C9 C10 C11 C12 36.2(5) . . . . ?
C11' C10 C11 C12 -87.90(19) . . . . ?
C9 C10 C11 C16 -138.9(4) . . . . ?
C11' C10 C11 C16 97.0(2) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C13 -175.2(4) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C10 C11 C16 C15 175.0(4) . . . . ?
C9 C10 C11' C12' 15.0(5) . . . . ?
C11 C10 C11' C12' 71.2(3) . . . . ?
C9 C10 C11' C16' -173.9(4) . . . . ?
C11 C10 C11' C16' -117.78(14) . . . . ?
C16' C11' C12' C13' 3.8 . . . . ?
C10 C11' C12' C13' 174.3(4) . . . . ?
C11' C12' C13' C14' 2.0 . . . . ?
C12' C13' C14' C15' -7.1 . . . . ?
C13' C14' C15' C16' 6.3 . . . . ?
C14' C15' C16' C11' -0.5 . . . . ?
C12' C11' C16' C15' -4.6 . . . . ?
C10 C11' C16' C15' -176.0(3) . . . . ?
N4 N3 C17 C8 -179.4(3) . . . . ?
Cu N3 C17 C8 1.7(6) . . . . ?
N4 N3 C17 C18 0.8(5) . . . . ?
Cu N3 C17 C18 -178.1(3) . . . . ?
C7 C8 C17 N3 -2.8(6) . . . . ?
C9 C8 C17 N3 173.2(4) . . . . ?
C7 C8 C17 C18 177.0(4) . . . . ?
C9 C8 C17 C18 -7.1(7) . . . . ?
N3 C17 C18 C19' 79.7(5) . . . . ?
C8 C17 C18 C19' -100.1(4) . . . . ?
N3 C17 C18 C19 80.0(5) . . . . ?
C8 C17 C18 C19 -99.7(4) . . . . ?
C17 C18 C19 C20 10.0(5) . . . . ?
C19' C18 C19 C20 81.1(3) . . . . ?
C17 C18 C19 C24 -164.3(5) . . . . ?
C19' C18 C19 C24 -93.2(2) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C21 -174.2(4) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C18 C19 C24 C23 174.2(4) . . . . ?
C17 C18 C19' C20' -13.3(5) . . . . ?
C19 C18 C19' C20' -122.3(3) . . . . ?
C17 C18 C19' C24' 157.2(4) . . . . ?
C19 C18 C19' C24' 48.2(2) . . . . ?
C24' C19' C20' C21' 3.7 . . . . ?
C18 C19' C20' C21' 173.9(4) . . . . ?
C19' C20' C21' C22' 0.4 . . . . ?
C20' C21' C22' C23' -4.0 . . . . ?
C21' C22' C23' C24' 3.4 . . . . ?
C22' C23' C24' C19' 0.7 . . . . ?
C20' C19' C24' C23' -4.3 . . . . ?
C18 C19' C24' C23' -175.1(3) . . . . ?
Cu O2 C25 N4 1.3(5) . . . . ?
Cu O2 C25 C26 -178.2(3) . . . . ?
N3 N4 C25 O2 0.3(6) . . . . ?
N3 N4 C25 C26 179.7(3) . . . . ?
O2 C25 C26 C27 6.6(6) . . . . ?
N4 C25 C26 C27 -172.9(4) . . . . ?
O2 C25 C26 C31 -173.1(4) . . . . ?
N4 C25 C26 C31 7.4(6) . . . . ?
C31 C26 C27 C28 -0.5(6) . . . . ?
C25 C26 C27 C28 179.8(4) . . . . ?
C26 C27 C28 C29 0.0(7) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C28 C29 C30 C31 -0.5(7) . . . . ?
C29 C30 C31 O3 179.0(4) . . . . ?
C29 C30 C31 C26 0.0(7) . . . . ?
C27 C26 C31 O3 -178.5(4) . . . . ?
C25 C26 C31 O3 1.2(7) . . . . ?
C27 C26 C31 C30 0.5(6) . . . . ?
C25 C26 C31 C30 -179.8(4) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 137 5 ' '
2 0.000 0.000 0.500 24 1 ' '
3 0.333 0.667 0.667 136 5 ' '
4 0.333 0.667 0.167 25 1 ' '
5 0.667 0.333 0.333 136 5 ' '
6 0.667 0.333 0.833 25 1 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.066


data_4
_database_code_depnum_ccdc_archive 'CCDC 634171'
#TrackingRef '4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H28 N4 O5 Zn'
_chemical_formula_sum            'C27 H28 N4 O5 Zn'
_chemical_formula_weight         553.90

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'
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   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.3593(18)
_cell_length_b                   10.8644(7)
_cell_length_c                   21.1608(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.532(2)
_cell_angle_gamma                90.00
_cell_volume                     5134.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15834
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_T_max  0.8109
_exptl_absorpt_process_details   Abscor

_exptl_special_details           
;
Jacobson, R. (1998) Private communication
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-axis SPIDER'
_diffrn_measurement_method       '\w oscillation'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19432
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4756
_reflns_number_gt                4118
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_cell_refinement       'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0657P)^2^+3.3258P] 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     SHELXL
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4756
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
Zn1 Zn 0.208890(13) 0.36319(2) 0.328024(14) 0.02818(14) Uani 1 1 d . . .
O1 O 0.18900(8) 0.21438(15) 0.26472(9) 0.0341(4) Uani 1 1 d . . .
O2 O 0.23040(9) 0.47165(16) 0.41597(9) 0.0392(5) Uani 1 1 d . . .
O3 O 0.12219(10) 0.3559(2) 0.31622(13) 0.0534(6) Uani 1 1 d . . .
H3O H 0.1011 0.2848 0.2963 0.064 Uiso 1 1 calc R . .
O4 O 0.36416(10) 0.32164(19) 0.59109(10) 0.0477(5) Uani 1 1 d . . .
H4O H 0.3492 0.2949 0.5516 0.057 Uiso 1 1 calc R . .
N1 N 0.22641(10) 0.05941(19) 0.21913(10) 0.0320(5) Uani 1 1 d . . .
N2 N 0.27615(10) -0.01635(19) 0.23781(11) 0.0320(5) Uani 1 1 d . . .
N3 N 0.27696(9) 0.26205(18) 0.40085(9) 0.0279(4) Uani 1 1 d . . .
N4 N 0.29594(10) 0.31531(19) 0.46555(10) 0.0302(5) Uani 1 1 d . . .
C1 C 0.17665(12) 0.0475(2) 0.15439(13) 0.0335(6) Uani 1 1 d . . .
C2 C 0.14206(14) -0.0568(3) 0.13963(16) 0.0462(7) Uani 1 1 d . . .
H2 H 0.1505 -0.1194 0.1722 0.055 Uiso 1 1 calc R . .
C3 C 0.09459(16) -0.0687(4) 0.0763(2) 0.0722(12) Uani 1 1 d . . .
H3 H 0.0710 -0.1393 0.0657 0.087 Uiso 1 1 calc R . .
C4 C 0.08267(18) 0.0255(5) 0.0289(2) 0.0822(14) Uani 1 1 d . . .
H4 H 0.0512 0.0176 -0.0140 0.099 Uiso 1 1 calc R . .
C5 C 0.1165(2) 0.1303(4) 0.0445(2) 0.0773(13) Uani 1 1 d . . .
H5 H 0.1075 0.1938 0.0124 0.093 Uiso 1 1 calc R . .
C6 C 0.16377(16) 0.1422(3) 0.10737(17) 0.0527(8) Uani 1 1 d . . .
H6 H 0.1868 0.2135 0.1181 0.063 Uiso 1 1 calc R . .
C7 C 0.23003(12) 0.1366(2) 0.27157(13) 0.0275(5) Uani 1 1 d . . .
C8 C 0.28390(11) 0.1051(2) 0.32785(12) 0.0286(5) Uani 1 1 d . . .
C9 C 0.31058(11) 0.0117(2) 0.30299(12) 0.0308(5) Uani 1 1 d . . .
C10 C 0.37158(12) -0.0448(2) 0.33528(13) 0.0353(6) Uani 1 1 d . . .
H10A H 0.3750 -0.1088 0.3051 0.042 Uiso 1 1 calc R . .
H10B H 0.3760 -0.0834 0.3784 0.042 Uiso 1 1 calc R . .
C11 C 0.42202(12) 0.0467(2) 0.34926(13) 0.0355(6) Uani 1 1 d . . .
C12 C 0.47581(15) 0.0324(3) 0.40537(16) 0.0504(8) Uani 1 1 d . . .
H12 H 0.4808 -0.0331 0.4355 0.060 Uiso 1 1 calc R . .
C13 C 0.52241(16) 0.1142(4) 0.41738(19) 0.0604(9) Uani 1 1 d . . .
H13 H 0.5582 0.1032 0.4555 0.073 Uiso 1 1 calc R . .
C14 C 0.51651(16) 0.2107(4) 0.3740(2) 0.0628(9) Uani 1 1 d . . .
H14 H 0.5480 0.2653 0.3824 0.075 Uiso 1 1 calc R . .
C15 C 0.46352(17) 0.2262(4) 0.3179(2) 0.0662(10) Uani 1 1 d . . .
H15 H 0.4591 0.2915 0.2878 0.079 Uiso 1 1 calc R . .
C16 C 0.41660(16) 0.1450(3) 0.30578(18) 0.0536(8) Uani 1 1 d . . .
H16 H 0.3808 0.1569 0.2677 0.064 Uiso 1 1 calc R . .
C17 C 0.30318(12) 0.1605(2) 0.39550(13) 0.0286(5) Uani 1 1 d . . .
C18 C 0.35013(15) 0.1015(3) 0.45757(14) 0.0447(7) Uani 1 1 d . . .
H18A H 0.3863 0.1490 0.4722 0.054 Uiso 1 1 calc R . .
H18B H 0.3578 0.0196 0.4462 0.054 Uiso 1 1 calc R . .
H18C H 0.3364 0.0981 0.4942 0.054 Uiso 1 1 calc R . .
C19 C 0.27076(12) 0.4239(2) 0.46766(13) 0.0299(5) Uani 1 1 d . . .
C20 C 0.29475(13) 0.4846(2) 0.53563(13) 0.0332(6) Uani 1 1 d . . .
C21 C 0.27281(16) 0.6009(3) 0.54144(16) 0.0466(7) Uani 1 1 d . . .
H21 H 0.2424 0.6359 0.5034 0.056 Uiso 1 1 calc R . .
C22 C 0.29567(19) 0.6642(3) 0.60273(18) 0.0607(10) Uani 1 1 d . . .
H22 H 0.2817 0.7427 0.6057 0.073 Uiso 1 1 calc R . .
C23 C 0.33933(19) 0.6110(3) 0.65971(18) 0.0637(10) Uani 1 1 d . . .
H23 H 0.3539 0.6532 0.7014 0.076 Uiso 1 1 calc R . .
C24 C 0.36158(17) 0.4970(3) 0.65584(15) 0.0539(8) Uani 1 1 d . . .
H24 H 0.3909 0.4627 0.6951 0.065 Uiso 1 1 calc R . .
C25 C 0.34090(13) 0.4309(2) 0.59353(13) 0.0376(6) Uani 1 1 d . . .
C26 C 0.09027(16) 0.4478(3) 0.33523(19) 0.0567(8) Uani 1 1 d . . .
H26A H 0.1177 0.5096 0.3624 0.068 Uiso 1 1 calc R . .
H26B H 0.0704 0.4111 0.3617 0.068 Uiso 1 1 calc R . .
H26C H 0.0611 0.4849 0.2945 0.068 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
Zn1 0.0298(2) 0.02576(19) 0.0261(2) 0.00227(10) 0.00819(15) 0.00271(11)
O1 0.0311(10) 0.0305(9) 0.0345(10) -0.0028(7) 0.0065(8) 0.0069(7)
O2 0.0461(12) 0.0336(10) 0.0312(10) -0.0006(8) 0.0085(9) 0.0102(9)
O3 0.0353(12) 0.0610(14) 0.0663(15) -0.0251(11) 0.0229(12) -0.0049(9)
O4 0.0542(14) 0.0476(11) 0.0301(10) -0.0022(9) 0.0051(10) 0.0134(10)
N1 0.0272(11) 0.0327(11) 0.0261(11) -0.0042(9) 0.0001(9) 0.0062(9)
N2 0.0277(12) 0.0310(11) 0.0294(11) -0.0039(9) 0.0031(9) 0.0074(9)
N3 0.0309(12) 0.0280(10) 0.0224(10) -0.0010(8) 0.0080(9) 0.0013(9)
N4 0.0365(12) 0.0287(10) 0.0243(10) -0.0026(8) 0.0111(10) 0.0028(9)
C1 0.0242(13) 0.0406(14) 0.0289(13) -0.0059(11) 0.0036(11) 0.0067(11)
C2 0.0383(16) 0.0513(17) 0.0465(17) -0.0135(14) 0.0143(14) -0.0059(14)
C3 0.0369(19) 0.098(3) 0.072(3) -0.044(2) 0.0112(19) -0.011(2)
C4 0.043(2) 0.139(4) 0.041(2) -0.028(2) -0.0073(17) 0.026(3)
C5 0.068(3) 0.100(3) 0.043(2) 0.0142(19) 0.001(2) 0.037(2)
C6 0.050(2) 0.0547(19) 0.0414(18) 0.0061(13) 0.0053(16) 0.0138(15)
C7 0.0278(13) 0.0240(12) 0.0273(13) -0.0014(9) 0.0075(11) 0.0010(10)
C8 0.0295(13) 0.0257(11) 0.0261(12) -0.0011(10) 0.0063(11) 0.0020(10)
C9 0.0293(14) 0.0283(12) 0.0281(13) -0.0019(10) 0.0046(11) 0.0019(10)
C10 0.0326(15) 0.0335(13) 0.0305(13) -0.0070(10) 0.0028(12) 0.0088(11)
C11 0.0331(15) 0.0386(14) 0.0310(13) -0.0072(11) 0.0089(12) 0.0076(11)
C12 0.0429(18) 0.0532(18) 0.0410(16) -0.0013(14) 0.0020(15) 0.0072(14)
C13 0.0346(18) 0.078(2) 0.051(2) -0.0103(18) -0.0020(16) -0.0009(16)
C14 0.044(2) 0.072(2) 0.072(2) -0.0132(19) 0.0215(19) -0.0119(17)
C15 0.055(2) 0.068(2) 0.072(2) 0.0153(19) 0.022(2) -0.0043(18)
C16 0.0404(19) 0.063(2) 0.0468(19) 0.0077(14) 0.0064(16) 0.0031(15)
C17 0.0285(13) 0.0293(12) 0.0240(12) 0.0019(10) 0.0062(11) 0.0010(10)
C18 0.0493(18) 0.0477(16) 0.0281(14) 0.0003(12) 0.0058(14) 0.0158(14)
C19 0.0328(14) 0.0299(12) 0.0274(13) 0.0010(10) 0.0125(12) -0.0009(11)
C20 0.0406(15) 0.0291(12) 0.0309(13) -0.0026(10) 0.0154(12) -0.0025(11)
C21 0.060(2) 0.0359(14) 0.0409(16) -0.0055(12) 0.0171(16) 0.0053(14)
C22 0.086(3) 0.0402(16) 0.054(2) -0.0152(15) 0.025(2) 0.0055(17)
C23 0.091(3) 0.0545(19) 0.0384(18) -0.0197(15) 0.018(2) -0.0044(19)
C24 0.062(2) 0.0563(19) 0.0324(15) -0.0056(14) 0.0073(15) 0.0012(16)
C25 0.0452(17) 0.0370(14) 0.0306(14) -0.0032(11) 0.0151(13) -0.0051(12)
C26 0.048(2) 0.060(2) 0.066(2) 0.0034(17) 0.0273(18) 0.0174(16)

_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 O3 2.027(2) . ?
Zn1 O1 2.0309(17) . ?
Zn1 N2 2.047(2) 4 ?
Zn1 N3 2.072(2) . ?
Zn1 O2 2.0851(18) . ?
O1 C7 1.272(3) . ?
O2 C19 1.254(3) . ?
O3 C26 1.419(3) . ?
O3 H3O 0.9300 . ?
O4 C25 1.325(3) . ?
O4 H4O 0.8200 . ?
N1 C7 1.365(3) . ?
N1 N2 1.385(3) . ?
N1 C1 1.427(3) . ?
N2 C9 1.332(3) . ?
N2 Zn1 2.047(2) 4_545 ?
N3 C17 1.302(3) . ?
N3 N4 1.385(3) . ?
N4 C19 1.339(3) . ?
C1 C2 1.371(4) . ?
C1 C6 1.378(4) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.417(4) . ?
C8 C9 1.415(3) . ?
C8 C17 1.448(3) . ?
C9 C10 1.497(4) . ?
C10 C11 1.515(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.382(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.498(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.475(3) . ?
C20 C21 1.396(4) . ?
C20 C25 1.416(4) . ?
C21 C22 1.374(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.406(4) . ?
C24 H24 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 85.70(8) . . ?
O3 Zn1 N2 113.64(9) . 4 ?
O1 Zn1 N2 96.92(8) . 4 ?
O3 Zn1 N3 123.78(9) . . ?
O1 Zn1 N3 88.72(7) . . ?
N2 Zn1 N3 122.56(8) 4 . ?
O3 Zn1 O2 90.59(8) . . ?
O1 Zn1 O2 161.32(7) . . ?
N2 Zn1 O2 101.33(8) 4 . ?
N3 Zn1 O2 78.14(7) . . ?
C7 O1 Zn1 118.95(16) . . ?
C19 O2 Zn1 112.01(15) . . ?
C26 O3 Zn1 126.8(2) . . ?
C26 O3 H3O 116.6 . . ?
Zn1 O3 H3O 116.6 . . ?
C25 O4 H4O 109.5 . . ?
C7 N1 N2 111.6(2) . . ?
C7 N1 C1 126.2(2) . . ?
N2 N1 C1 122.05(19) . . ?
C9 N2 N1 106.05(19) . . ?
C9 N2 Zn1 129.90(17) . 4_545 ?
N1 N2 Zn1 123.96(15) . 4_545 ?
C17 N3 N4 117.3(2) . . ?
C17 N3 Zn1 131.26(16) . . ?
N4 N3 Zn1 111.47(14) . . ?
C19 N4 N3 115.1(2) . . ?
C2 C1 C6 120.7(3) . . ?
C2 C1 N1 120.2(2) . . ?
C6 C1 N1 119.1(3) . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
O1 C7 N1 121.5(2) . . ?
O1 C7 C8 132.7(2) . . ?
N1 C7 C8 105.8(2) . . ?
C9 C8 C7 105.6(2) . . ?
C9 C8 C17 130.6(2) . . ?
C7 C8 C17 123.8(2) . . ?
N2 C9 C8 110.9(2) . . ?
N2 C9 C10 118.6(2) . . ?
C8 C9 C10 130.1(2) . . ?
C9 C10 C11 113.5(2) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C16 C11 C12 117.7(3) . . ?
C16 C11 C10 121.5(3) . . ?
C12 C11 C10 120.7(3) . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 121.2(3) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
N3 C17 C8 117.5(2) . . ?
N3 C17 C18 121.0(2) . . ?
C8 C17 C18 121.4(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 N4 123.0(2) . . ?
O2 C19 C20 122.2(2) . . ?
N4 C19 C20 114.7(2) . . ?
C21 C20 C25 119.8(2) . . ?
C21 C20 C19 118.3(2) . . ?
C25 C20 C19 121.9(2) . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
O4 C25 C24 119.7(3) . . ?
O4 C25 C20 122.7(2) . . ?
C24 C25 C20 117.6(3) . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 O1 C7 -150.14(19) . . . . ?
N2 Zn1 O1 C7 96.53(18) 4 . . . ?
N3 Zn1 O1 C7 -26.12(18) . . . . ?
O2 Zn1 O1 C7 -71.1(3) . . . . ?
O3 Zn1 O2 C19 122.84(19) . . . . ?
O1 Zn1 O2 C19 44.6(3) . . . . ?
N2 Zn1 O2 C19 -122.89(18) 4 . . . ?
N3 Zn1 O2 C19 -1.63(17) . . . . ?
O1 Zn1 O3 C26 -167.3(3) . . . . ?
N2 Zn1 O3 C26 -71.6(3) 4 . . . ?
N3 Zn1 O3 C26 107.1(3) . . . . ?
O2 Zn1 O3 C26 31.0(3) . . . . ?
C7 N1 N2 C9 1.3(3) . . . . ?
C1 N1 N2 C9 -174.0(2) . . . . ?
C7 N1 N2 Zn1 -175.50(16) . . . 4_545 ?
C1 N1 N2 Zn1 9.1(3) . . . 4_545 ?
O3 Zn1 N3 C17 100.4(2) . . . . ?
O1 Zn1 N3 C17 16.4(2) . . . . ?
N2 Zn1 N3 C17 -81.0(2) 4 . . . ?
O2 Zn1 N3 C17 -176.9(2) . . . . ?
O3 Zn1 N3 N4 -79.20(17) . . . . ?
O1 Zn1 N3 N4 -163.16(16) . . . . ?
N2 Zn1 N3 N4 99.44(16) 4 . . . ?
O2 Zn1 N3 N4 3.46(15) . . . . ?
C17 N3 N4 C19 175.4(2) . . . . ?
Zn1 N3 N4 C19 -4.9(3) . . . . ?
C7 N1 C1 C2 -109.2(3) . . . . ?
N2 N1 C1 C2 65.4(3) . . . . ?
C7 N1 C1 C6 70.4(4) . . . . ?
N2 N1 C1 C6 -115.0(3) . . . . ?
C6 C1 C2 C3 1.6(4) . . . . ?
N1 C1 C2 C3 -178.8(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C2 C1 C6 C5 -1.5(5) . . . . ?
N1 C1 C6 C5 178.9(3) . . . . ?
Zn1 O1 C7 N1 -158.26(18) . . . . ?
Zn1 O1 C7 C8 24.2(4) . . . . ?
N2 N1 C7 O1 179.4(2) . . . . ?
C1 N1 C7 O1 -5.4(4) . . . . ?
N2 N1 C7 C8 -2.4(3) . . . . ?
C1 N1 C7 C8 172.7(2) . . . . ?
O1 C7 C8 C9 -179.7(3) . . . . ?
N1 C7 C8 C9 2.5(3) . . . . ?
O1 C7 C8 C17 1.6(4) . . . . ?
N1 C7 C8 C17 -176.3(2) . . . . ?
N1 N2 C9 C8 0.3(3) . . . . ?
Zn1 N2 C9 C8 176.91(17) 4_545 . . . ?
N1 N2 C9 C10 -172.8(2) . . . . ?
Zn1 N2 C9 C10 3.8(4) 4_545 . . . ?
C7 C8 C9 N2 -1.8(3) . . . . ?
C17 C8 C9 N2 176.9(2) . . . . ?
C7 C8 C9 C10 170.3(3) . . . . ?
C17 C8 C9 C10 -11.0(5) . . . . ?
N2 C9 C10 C11 110.9(3) . . . . ?
C8 C9 C10 C11 -60.7(4) . . . . ?
C9 C10 C11 C16 -34.5(3) . . . . ?
C9 C10 C11 C12 147.2(3) . . . . ?
C16 C11 C12 C13 0.1(4) . . . . ?
C10 C11 C12 C13 178.5(3) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C12 C11 C16 C15 0.2(5) . . . . ?
C10 C11 C16 C15 -178.1(3) . . . . ?
C14 C15 C16 C11 -0.5(6) . . . . ?
N4 N3 C17 C8 -179.4(2) . . . . ?
Zn1 N3 C17 C8 1.0(4) . . . . ?
N4 N3 C17 C18 2.5(4) . . . . ?
Zn1 N3 C17 C18 -177.1(2) . . . . ?
C9 C8 C17 N3 166.0(3) . . . . ?
C7 C8 C17 N3 -15.6(4) . . . . ?
C9 C8 C17 C18 -15.9(4) . . . . ?
C7 C8 C17 C18 162.5(3) . . . . ?
Zn1 O2 C19 N4 -0.7(3) . . . . ?
Zn1 O2 C19 C20 178.46(19) . . . . ?
N3 N4 C19 O2 3.9(4) . . . . ?
N3 N4 C19 C20 -175.3(2) . . . . ?
O2 C19 C20 C21 -2.1(4) . . . . ?
N4 C19 C20 C21 177.1(2) . . . . ?
O2 C19 C20 C25 -179.1(2) . . . . ?
N4 C19 C20 C25 0.1(4) . . . . ?
C25 C20 C21 C22 0.3(5) . . . . ?
C19 C20 C21 C22 -176.8(3) . . . . ?
C20 C21 C22 C23 -2.1(6) . . . . ?
C21 C22 C23 C24 1.8(6) . . . . ?
C22 C23 C24 C25 0.4(6) . . . . ?
C23 C24 C25 O4 178.7(3) . . . . ?
C23 C24 C25 C20 -2.2(5) . . . . ?
C21 C20 C25 O4 -179.1(3) . . . . ?
C19 C20 C25 O4 -2.1(4) . . . . ?
C21 C20 C25 C24 1.8(4) . . . . ?
C19 C20 C25 C24 178.8(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.153 0.250 154 23 ' '
2 0.000 -0.153 0.750 154 23 ' '
3 0.500 0.347 0.750 154 23 ' '
4 0.500 0.653 0.250 154 23 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.072


data_5
_database_code_depnum_ccdc_archive 'CCDC 634172'
#TrackingRef '5.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H44 Cu2 N8 O6'
_chemical_formula_sum            'C60 H44 Cu2 N8 O6'
_chemical_formula_weight         1100.11

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   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   33.930(7)
_cell_length_b                   12.300(3)
_cell_length_c                   24.969(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.61(3)
_cell_angle_gamma                90.00
_cell_volume                     10243(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19934
_cell_measurement_theta_min      3.145
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4528
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5989
_exptl_absorpt_correction_T_max  0.8558
_exptl_absorpt_process_details   Abscor

_exptl_special_details           
;
Jacobson, R. (1998) Private communication
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-axis SPIDER'
_diffrn_measurement_method       '\w oscillation'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39646
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9481
_reflns_number_gt                5454
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_cell_refinement       'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0(Rigaku 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         9481
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.425773(15) 0.45681(3) 0.325214(17) 0.03959(16) Uani 1 1 d . . .
Cu2 Cu 0.396890(15) 0.95781(3) 0.219265(18) 0.04011(16) Uani 1 1 d . . .
C1 C 0.44782(14) 0.2648(3) 0.17414(16) 0.0501(11) Uani 1 1 d . . .
H1 H 0.4369 0.3269 0.1868 0.060 Uiso 1 1 calc R . .
C2 C 0.46092(16) 0.2665(4) 0.12541(18) 0.0646(14) Uani 1 1 d . . .
H2 H 0.4592 0.3305 0.1053 0.078 Uiso 1 1 calc R . .
C3 C 0.47655(15) 0.1752(4) 0.10584(18) 0.0626(13) Uani 1 1 d . . .
H3 H 0.4845 0.1762 0.0721 0.075 Uiso 1 1 calc R . .
C4 C 0.48034(14) 0.0820(3) 0.13684(18) 0.0548(12) Uani 1 1 d . . .
H4 H 0.4914 0.0202 0.1242 0.066 Uiso 1 1 calc R . .
C5 C 0.46796(12) 0.0788(3) 0.18629(16) 0.0439(10) Uani 1 1 d . . .
H5 H 0.4710 0.0159 0.2073 0.053 Uiso 1 1 calc R . .
C6 C 0.45095(12) 0.1708(3) 0.20402(14) 0.0364(9) Uani 1 1 d . . .
C7 C 0.43325(11) 0.2456(3) 0.29134(14) 0.0357(9) Uani 1 1 d . . .
C8 C 0.41929(12) 0.1965(3) 0.33537(14) 0.0371(9) Uani 1 1 d . . .
C9 C 0.41430(12) 0.0852(3) 0.32062(15) 0.0395(10) Uani 1 1 d . . .
C10 C 0.39704(13) -0.0079(3) 0.34760(16) 0.0483(11) Uani 1 1 d . . .
H10A H 0.4140 -0.0711 0.3469 0.058 Uiso 1 1 calc R . .
H10B H 0.3975 0.0107 0.3855 0.058 Uiso 1 1 calc R . .
C11 C 0.35495(14) -0.0372(3) 0.32164(16) 0.0496(11) Uani 1 1 d . . .
C12 C 0.33032(16) 0.0290(4) 0.2864(2) 0.0688(14) Uani 1 1 d . . .
H12 H 0.3402 0.0958 0.2775 0.083 Uiso 1 1 calc R . .
C13 C 0.29154(18) 0.0016(6) 0.2636(2) 0.0899(18) Uani 1 1 d . . .
H13 H 0.2759 0.0478 0.2389 0.108 Uiso 1 1 calc R . .
C14 C 0.2766(2) -0.0941(7) 0.2779(3) 0.110(2) Uani 1 1 d . . .
H14 H 0.2502 -0.1127 0.2636 0.132 Uiso 1 1 calc R . .
C15 C 0.2999(2) -0.1632(6) 0.3129(3) 0.112(2) Uani 1 1 d . . .
H15 H 0.2893 -0.2288 0.3223 0.135 Uiso 1 1 calc R . .
C16 C 0.33974(19) -0.1359(4) 0.3350(2) 0.0846(17) Uani 1 1 d . . .
H16 H 0.3558 -0.1837 0.3583 0.102 Uiso 1 1 calc R . .
C17 C 0.41211(12) 0.2545(3) 0.38249(14) 0.0379(9) Uani 1 1 d . . .
C18 C 0.40191(15) 0.1955(3) 0.43048(16) 0.0470(11) Uani 1 1 d . . .
C19 C 0.36392(17) 0.2024(4) 0.4432(2) 0.0690(14) Uani 1 1 d . . .
H19 H 0.3444 0.2447 0.4219 0.083 Uiso 1 1 calc R . .
C20 C 0.3550(2) 0.1462(4) 0.4876(2) 0.0853(18) Uani 1 1 d . . .
H20 H 0.3295 0.1508 0.4961 0.102 Uiso 1 1 calc R . .
C21 C 0.3837(3) 0.0842(4) 0.5190(2) 0.089(2) Uani 1 1 d . . .
H21 H 0.3776 0.0464 0.5487 0.106 Uiso 1 1 calc R . .
C22 C 0.4208(2) 0.0775(4) 0.50700(19) 0.0793(18) Uani 1 1 d . . .
H22 H 0.4403 0.0351 0.5286 0.095 Uiso 1 1 calc R . .
C23 C 0.43013(16) 0.1330(3) 0.46301(17) 0.0611(13) Uani 1 1 d . . .
H23 H 0.4559 0.1281 0.4553 0.073 Uiso 1 1 calc R . .
C24 C 0.40879(13) 0.5220(3) 0.41890(15) 0.0454(11) Uani 1 1 d . . .
C25 C 0.39730(14) 0.5947(3) 0.46029(15) 0.0484(11) Uani 1 1 d . . .
C26 C 0.40112(18) 0.7069(3) 0.45407(19) 0.0751(16) Uani 1 1 d . . .
H26 H 0.4127 0.7341 0.4259 0.090 Uiso 1 1 calc R . .
C27 C 0.3877(2) 0.7775(4) 0.4899(2) 0.0916(19) Uani 1 1 d . . .
H27 H 0.3899 0.8522 0.4855 0.110 Uiso 1 1 calc R . .
C28 C 0.37118(19) 0.7377(5) 0.5317(2) 0.0880(18) Uani 1 1 d . . .
H28 H 0.3620 0.7859 0.5554 0.106 Uiso 1 1 calc R . .
C29 C 0.36782(16) 0.6285(4) 0.53946(19) 0.0734(15) Uani 1 1 d . . .
H29 H 0.3568 0.6025 0.5684 0.088 Uiso 1 1 calc R . .
C30 C 0.38102(15) 0.5566(4) 0.50360(18) 0.0578(12) Uani 1 1 d . . .
C31 C 0.49148(15) 0.7646(3) 0.3411(2) 0.0748(17) Uani 1 1 d . . .
H31 H 0.4755 0.8265 0.3352 0.090 Uiso 1 1 calc R . .
C32 C 0.52710(18) 0.7668(4) 0.3780(2) 0.102(2) Uani 1 1 d . . .
H32 H 0.5354 0.8310 0.3964 0.122 Uiso 1 1 calc R . .
C33 C 0.55024(16) 0.6759(4) 0.3879(2) 0.0766(17) Uani 1 1 d . . .
H33 H 0.5736 0.6770 0.4141 0.092 Uiso 1 1 calc R . .
C34 C 0.53921(14) 0.5842(4) 0.35944(18) 0.0581(12) Uani 1 1 d . . .
H34 H 0.5554 0.5229 0.3654 0.070 Uiso 1 1 calc R . .
C35 C 0.50404(13) 0.5805(3) 0.32158(16) 0.0459(10) Uani 1 1 d . . .
H35 H 0.4968 0.5174 0.3017 0.055 Uiso 1 1 calc R . .
C36 C 0.47979(12) 0.6712(3) 0.31348(14) 0.0388(10) Uani 1 1 d . . .
C37 C 0.42064(11) 0.7464(3) 0.24703(14) 0.0357(9) Uani 1 1 d . . .
C38 C 0.38647(11) 0.6967(3) 0.21544(13) 0.0337(9) Uani 1 1 d . . .
C39 C 0.39011(12) 0.5854(3) 0.22909(14) 0.0352(9) Uani 1 1 d . . .
C40 C 0.36211(12) 0.4922(3) 0.21381(15) 0.0398(10) Uani 1 1 d . . .
H40A H 0.3770 0.4307 0.2036 0.048 Uiso 1 1 calc R . .
H40B H 0.3421 0.5123 0.1824 0.048 Uiso 1 1 calc R . .
C41 C 0.34122(12) 0.4589(3) 0.25989(16) 0.0444(10) Uani 1 1 d . . .
C42 C 0.32963(15) 0.5357(4) 0.2949(2) 0.0664(14) Uani 1 1 d . . .
H42 H 0.3352 0.6088 0.2902 0.080 Uiso 1 1 calc R . .
C43 C 0.31005(17) 0.5057(4) 0.3363(2) 0.0788(15) Uani 1 1 d . . .
H43 H 0.3022 0.5585 0.3589 0.095 Uiso 1 1 calc R . .
C44 C 0.30211(17) 0.3985(5) 0.3443(2) 0.0803(16) Uani 1 1 d . . .
H44 H 0.2888 0.3782 0.3721 0.096 Uiso 1 1 calc R . .
C45 C 0.31397(17) 0.3211(4) 0.3109(2) 0.0770(16) Uani 1 1 d . . .
H45 H 0.3089 0.2480 0.3165 0.092 Uiso 1 1 calc R . .
C46 C 0.33337(14) 0.3513(3) 0.26907(19) 0.0577(12) Uani 1 1 d . . .
H46 H 0.3412 0.2980 0.2468 0.069 Uiso 1 1 calc R . .
C47 C 0.35625(11) 0.7548(3) 0.17863(14) 0.0350(9) Uani 1 1 d . . .
C48 C 0.32218(12) 0.6984(3) 0.14366(14) 0.0355(9) Uani 1 1 d . . .
C49 C 0.32571(14) 0.6666(3) 0.09229(16) 0.0545(12) Uani 1 1 d . . .
H49 H 0.3495 0.6796 0.0799 0.065 Uiso 1 1 calc R . .
C50 C 0.29426(16) 0.6151(4) 0.05848(19) 0.0699(15) Uani 1 1 d . . .
H50 H 0.2968 0.5950 0.0234 0.084 Uiso 1 1 calc R . .
C51 C 0.25981(16) 0.5943(4) 0.0766(2) 0.0687(15) Uani 1 1 d . . .
H51 H 0.2389 0.5588 0.0540 0.082 Uiso 1 1 calc R . .
C52 C 0.25564(15) 0.6251(4) 0.1276(2) 0.0715(14) Uani 1 1 d . . .
H52 H 0.2319 0.6106 0.1400 0.086 Uiso 1 1 calc R . .
C53 C 0.28682(14) 0.6780(4) 0.16095(18) 0.0586(12) Uani 1 1 d . . .
H53 H 0.2838 0.7000 0.1956 0.070 Uiso 1 1 calc R . .
C54 C 0.33410(12) 1.0216(3) 0.14658(14) 0.0392(10) Uani 1 1 d . . .
C55 C 0.30233(12) 1.0913(3) 0.11623(15) 0.0426(10) Uani 1 1 d . . .
C56 C 0.30413(15) 1.2035(3) 0.12527(17) 0.0571(12) Uani 1 1 d . . .
H56 H 0.3261 1.2325 0.1487 0.069 Uiso 1 1 calc R . .
C57 C 0.27444(18) 1.2717(4) 0.1006(2) 0.0724(15) Uani 1 1 d . . .
H57 H 0.2759 1.3460 0.1076 0.087 Uiso 1 1 calc R . .
C58 C 0.24252(17) 1.2291(4) 0.0654(2) 0.0780(16) Uani 1 1 d . . .
H58 H 0.2222 1.2749 0.0484 0.094 Uiso 1 1 calc R . .
C59 C 0.24007(16) 1.1199(4) 0.05500(19) 0.0718(15) Uani 1 1 d . . .
H59 H 0.2183 1.0924 0.0306 0.086 Uiso 1 1 calc R . .
C60 C 0.26966(14) 1.0499(4) 0.08040(16) 0.0521(11) Uani 1 1 d . . .
N1 N 0.43626(10) 0.1658(2) 0.25402(12) 0.0366(8) Uani 1 1 d . . .
N2 N 0.42418(10) 0.0670(2) 0.27200(12) 0.0382(8) Uani 1 1 d . . .
N3 N 0.41441(10) 0.3601(2) 0.38200(12) 0.0413(8) Uani 1 1 d . . .
N4 N 0.40662(11) 0.4167(2) 0.42709(12) 0.0450(9) Uani 1 1 d . . .
N5 N 0.44228(9) 0.6659(2) 0.27640(11) 0.0350(8) Uani 1 1 d . . .
N6 N 0.42325(10) 0.5671(2) 0.26589(12) 0.0367(8) Uani 1 1 d . . .
N7 N 0.35924(10) 0.8608(2) 0.17597(11) 0.0369(8) Uani 1 1 d . . .
N8 N 0.32904(10) 0.9158(2) 0.14118(12) 0.0396(8) Uani 1 1 d . . .
O1 O 0.44228(8) 0.34450(17) 0.28223(9) 0.0418(7) Uani 1 1 d . . .
O2 O 0.41825(10) 0.56550(19) 0.37602(11) 0.0537(8) Uani 1 1 d . . .
O3 O 0.37730(13) 0.4499(3) 0.51298(13) 0.0831(11) Uani 1 1 d . . .
H3O H 0.3805 0.4153 0.4860 0.100 Uiso 1 1 calc R . .
O4 O 0.43228(8) 0.84639(17) 0.25079(10) 0.0443(7) Uani 1 1 d . . .
O5 O 0.36450(8) 1.06607(18) 0.17796(10) 0.0471(7) Uani 1 1 d . . .
O6 O 0.26521(10) 0.9427(2) 0.06855(13) 0.0724(10) Uani 1 1 d . . .
H60 H 0.2815 0.9077 0.0902 0.087 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 0.0582(4) 0.0228(2) 0.0387(3) -0.00186(19) 0.0115(2) -0.0032(2)
Cu2 0.0505(3) 0.0220(2) 0.0438(3) -0.00074(19) -0.0021(2) -0.0018(2)
C1 0.070(3) 0.033(2) 0.050(3) 0.0015(19) 0.017(2) 0.012(2)
C2 0.092(4) 0.052(3) 0.057(3) 0.010(2) 0.032(3) 0.007(3)
C3 0.074(4) 0.069(3) 0.048(3) -0.004(2) 0.022(3) 0.004(3)
C4 0.057(3) 0.048(3) 0.058(3) -0.021(2) 0.008(2) 0.007(2)
C5 0.048(3) 0.034(2) 0.046(2) -0.0042(18) -0.001(2) 0.0035(19)
C6 0.041(2) 0.033(2) 0.034(2) -0.0043(16) 0.0016(18) -0.0013(17)
C7 0.042(2) 0.0240(18) 0.039(2) -0.0001(16) 0.0027(19) -0.0012(17)
C8 0.047(3) 0.0259(19) 0.038(2) 0.0062(16) 0.0058(19) 0.0005(17)
C9 0.047(3) 0.0261(19) 0.044(2) 0.0062(16) 0.003(2) -0.0016(17)
C10 0.071(3) 0.0288(19) 0.045(2) 0.0037(18) 0.011(2) -0.008(2)
C11 0.060(3) 0.045(2) 0.048(2) -0.003(2) 0.021(2) -0.012(2)
C12 0.064(4) 0.072(3) 0.071(3) -0.005(3) 0.015(3) -0.004(3)
C13 0.066(4) 0.115(5) 0.088(4) -0.007(4) 0.013(3) -0.009(4)
C14 0.074(5) 0.130(6) 0.127(6) -0.029(5) 0.024(4) -0.031(5)
C15 0.098(6) 0.100(5) 0.149(7) -0.009(5) 0.051(5) -0.049(4)
C16 0.088(5) 0.068(3) 0.098(4) 0.009(3) 0.019(3) -0.031(3)
C17 0.051(3) 0.0302(19) 0.0328(19) 0.0057(16) 0.0072(18) -0.0008(18)
C18 0.067(3) 0.034(2) 0.041(2) -0.0042(18) 0.013(2) -0.011(2)
C19 0.076(4) 0.067(3) 0.069(3) 0.008(3) 0.027(3) -0.005(3)
C20 0.102(5) 0.080(4) 0.087(4) -0.003(3) 0.054(4) -0.029(4)
C21 0.155(7) 0.065(3) 0.052(3) -0.004(3) 0.035(4) -0.041(4)
C22 0.124(6) 0.061(3) 0.046(3) 0.017(2) -0.003(3) -0.014(3)
C23 0.075(4) 0.051(3) 0.053(3) 0.010(2) 0.000(3) -0.009(2)
C24 0.063(3) 0.033(2) 0.039(2) -0.0047(18) 0.006(2) -0.0013(19)
C25 0.063(3) 0.044(2) 0.038(2) -0.0073(18) 0.011(2) 0.001(2)
C26 0.127(5) 0.039(3) 0.066(3) -0.020(2) 0.037(3) -0.003(3)
C27 0.140(6) 0.050(3) 0.091(4) -0.025(3) 0.038(4) -0.001(3)
C28 0.107(5) 0.084(4) 0.078(4) -0.039(3) 0.030(4) 0.003(4)
C29 0.087(4) 0.079(4) 0.061(3) -0.016(3) 0.032(3) -0.004(3)
C30 0.068(3) 0.054(3) 0.054(3) -0.008(2) 0.018(2) 0.001(2)
C31 0.078(4) 0.035(2) 0.093(4) -0.016(2) -0.031(3) 0.008(2)
C32 0.094(5) 0.053(3) 0.127(5) -0.020(3) -0.060(4) 0.005(3)
C33 0.059(3) 0.066(3) 0.090(4) 0.004(3) -0.025(3) -0.003(3)
C34 0.052(3) 0.050(3) 0.071(3) 0.013(2) 0.005(3) 0.005(2)
C35 0.051(3) 0.037(2) 0.049(2) 0.0033(18) 0.008(2) 0.000(2)
C36 0.048(3) 0.0297(19) 0.036(2) 0.0036(16) 0.0025(19) -0.0044(18)
C37 0.040(2) 0.030(2) 0.036(2) -0.0020(16) 0.0058(18) -0.0024(18)
C38 0.040(2) 0.0253(18) 0.0348(19) -0.0045(15) 0.0033(18) -0.0018(16)
C39 0.045(3) 0.0234(18) 0.038(2) -0.0090(15) 0.0088(19) -0.0045(17)
C40 0.047(3) 0.0262(18) 0.046(2) -0.0051(17) 0.007(2) -0.0040(17)
C41 0.037(2) 0.041(2) 0.054(2) 0.000(2) 0.007(2) -0.0064(19)
C42 0.076(4) 0.050(3) 0.079(3) -0.006(2) 0.028(3) -0.009(2)
C43 0.085(4) 0.077(4) 0.084(4) -0.004(3) 0.041(3) -0.005(3)
C44 0.069(4) 0.100(4) 0.080(4) 0.009(3) 0.038(3) -0.006(3)
C45 0.075(4) 0.067(3) 0.093(4) 0.020(3) 0.025(3) -0.014(3)
C46 0.054(3) 0.046(3) 0.072(3) 0.006(2) 0.010(3) -0.012(2)
C47 0.042(2) 0.0289(19) 0.0338(19) -0.0063(16) 0.0076(18) -0.0025(17)
C48 0.041(3) 0.0307(19) 0.034(2) -0.0045(16) 0.0037(18) 0.0023(17)
C49 0.058(3) 0.061(3) 0.045(2) -0.012(2) 0.010(2) -0.013(2)
C50 0.070(4) 0.082(3) 0.053(3) -0.025(3) -0.002(3) -0.013(3)
C51 0.052(3) 0.059(3) 0.086(4) -0.023(3) -0.011(3) -0.012(2)
C52 0.046(3) 0.076(3) 0.093(4) -0.022(3) 0.015(3) -0.011(3)
C53 0.051(3) 0.069(3) 0.058(3) -0.019(2) 0.015(2) -0.006(2)
C54 0.046(3) 0.036(2) 0.035(2) 0.0053(17) 0.0052(19) 0.0061(18)
C55 0.049(3) 0.043(2) 0.038(2) 0.0077(18) 0.011(2) 0.006(2)
C56 0.072(3) 0.042(2) 0.056(3) 0.005(2) 0.008(2) 0.010(2)
C57 0.088(4) 0.050(3) 0.079(3) 0.015(3) 0.014(3) 0.024(3)
C58 0.079(4) 0.079(4) 0.074(4) 0.031(3) 0.010(3) 0.036(3)
C59 0.068(4) 0.080(4) 0.059(3) 0.014(3) -0.009(3) 0.009(3)
C60 0.056(3) 0.052(3) 0.044(2) 0.008(2) -0.001(2) 0.010(2)
N1 0.048(2) 0.0211(15) 0.0396(17) 0.0029(13) 0.0064(16) 0.0005(14)
N2 0.048(2) 0.0220(15) 0.0430(19) 0.0048(13) 0.0043(16) 0.0000(14)
N3 0.060(2) 0.0271(16) 0.0378(17) -0.0029(14) 0.0117(16) -0.0018(15)
N4 0.063(2) 0.0338(17) 0.0392(18) -0.0057(14) 0.0113(17) 0.0011(16)
N5 0.044(2) 0.0174(14) 0.0419(17) -0.0005(13) 0.0037(16) -0.0012(13)
N6 0.044(2) 0.0207(15) 0.0450(18) -0.0040(13) 0.0078(16) -0.0046(14)
N7 0.048(2) 0.0283(16) 0.0324(16) 0.0004(13) 0.0009(15) 0.0024(14)
N8 0.047(2) 0.0306(16) 0.0391(17) 0.0008(14) 0.0026(16) 0.0026(15)
O1 0.0633(19) 0.0210(12) 0.0433(15) -0.0013(11) 0.0158(14) -0.0051(12)
O2 0.089(2) 0.0270(14) 0.0487(17) -0.0029(12) 0.0214(17) -0.0058(14)
O3 0.121(3) 0.075(2) 0.066(2) -0.0020(18) 0.050(2) -0.002(2)
O4 0.0508(18) 0.0205(13) 0.0555(16) 0.0040(11) -0.0062(14) -0.0042(11)
O5 0.0534(19) 0.0307(14) 0.0523(16) 0.0023(12) -0.0034(15) 0.0001(13)
O6 0.074(3) 0.064(2) 0.066(2) 0.0016(16) -0.0224(18) 0.0014(17)

_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 O2 1.892(3) . ?
Cu1 O1 1.896(2) . ?
Cu1 N3 1.943(3) . ?
Cu1 N6 1.998(3) . ?
Cu2 O4 1.895(2) . ?
Cu2 O5 1.904(2) . ?
Cu2 N7 1.928(3) . ?
Cu2 N2 1.986(3) 1_565 ?
C1 C6 1.369(5) . ?
C1 C2 1.370(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9300 . ?
C6 N1 1.428(5) . ?
C7 O1 1.285(4) . ?
C7 N1 1.370(4) . ?
C7 C8 1.410(5) . ?
C8 C9 1.420(5) . ?
C8 C17 1.435(5) . ?
C9 N2 1.336(5) . ?
C9 C10 1.500(5) . ?
C10 C11 1.500(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.365(6) . ?
C11 C16 1.383(6) . ?
C12 C13 1.376(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.354(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.404(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N3 1.302(4) . ?
C17 C18 1.495(5) . ?
C18 C23 1.372(6) . ?
C18 C19 1.386(7) . ?
C19 C20 1.387(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.350(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O2 1.289(5) . ?
C24 N4 1.315(4) . ?
C24 C25 1.472(5) . ?
C25 C30 1.383(6) . ?
C25 C26 1.398(6) . ?
C26 C27 1.383(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.363(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(6) . ?
C29 H29 0.9300 . ?
C30 O3 1.343(5) . ?
C31 C36 1.361(5) . ?
C31 C32 1.378(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.363(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.348(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9300 . ?
C36 N5 1.431(5) . ?
C37 O4 1.290(4) . ?
C37 N5 1.363(4) . ?
C37 C38 1.416(5) . ?
C38 C39 1.410(5) . ?
C38 C47 1.435(5) . ?
C39 N6 1.334(4) . ?
C39 C40 1.493(5) . ?
C40 C41 1.515(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C46 1.377(5) . ?
C41 C42 1.392(6) . ?
C42 C43 1.380(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.367(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.374(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 N7 1.311(4) . ?
C47 C48 1.486(5) . ?
C48 C49 1.367(5) . ?
C48 C53 1.371(6) . ?
C49 C50 1.386(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.353(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.362(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.383(6) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 O5 1.296(4) . ?
C54 N8 1.317(4) . ?
C54 C55 1.473(5) . ?
C55 C60 1.387(5) . ?
C55 C56 1.398(5) . ?
C56 C57 1.367(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.367(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.367(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.385(6) . ?
C59 H59 0.9300 . ?
C60 O6 1.353(5) . ?
N1 N2 1.384(4) . ?
N2 Cu2 1.986(3) 1_545 ?
N3 N4 1.390(4) . ?
N5 N6 1.379(4) . ?
N7 N8 1.391(4) . ?
O3 H3O 0.8200 . ?
O6 H60 0.8200 . ?

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
O2 Cu1 O1 169.91(13) . . ?
O2 Cu1 N3 82.75(12) . . ?
O1 Cu1 N3 94.95(12) . . ?
O2 Cu1 N6 91.42(11) . . ?
O1 Cu1 N6 92.96(11) . . ?
N3 Cu1 N6 165.72(14) . . ?
O4 Cu2 O5 171.43(12) . . ?
O4 Cu2 N7 95.11(11) . . ?
O5 Cu2 N7 82.67(11) . . ?
O4 Cu2 N2 91.79(11) . 1_565 ?
O5 Cu2 N2 92.19(11) . 1_565 ?
N7 Cu2 N2 165.96(14) . 1_565 ?
C6 C1 C2 119.4(4) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 N1 120.5(3) . . ?
C5 C6 N1 118.6(3) . . ?
O1 C7 N1 120.5(3) . . ?
O1 C7 C8 131.9(3) . . ?
N1 C7 C8 107.6(3) . . ?
C7 C8 C9 104.6(3) . . ?
C7 C8 C17 124.0(3) . . ?
C9 C8 C17 131.5(3) . . ?
N2 C9 C8 111.0(3) . . ?
N2 C9 C10 117.7(3) . . ?
C8 C9 C10 131.0(4) . . ?
C11 C10 C9 114.1(3) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C16 117.9(5) . . ?
C12 C11 C10 123.8(4) . . ?
C16 C11 C10 118.4(4) . . ?
C11 C12 C13 123.0(5) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C14 C13 C12 118.7(6) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 120.7(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 120.3(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.4(6) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N3 C17 C8 118.0(3) . . ?
N3 C17 C18 121.0(3) . . ?
C8 C17 C18 121.0(3) . . ?
C23 C18 C19 118.4(4) . . ?
C23 C18 C17 120.5(4) . . ?
C19 C18 C17 121.1(4) . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 120.8(5) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
O2 C24 N4 124.6(3) . . ?
O2 C24 C25 118.0(3) . . ?
N4 C24 C25 117.3(4) . . ?
C30 C25 C26 118.7(4) . . ?
C30 C25 C24 122.6(4) . . ?
C26 C25 C24 118.7(4) . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.3(5) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 119.3(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
O3 C30 C25 122.1(4) . . ?
O3 C30 C29 117.2(4) . . ?
C25 C30 C29 120.7(4) . . ?
C36 C31 C32 119.6(4) . . ?
C36 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C31 C36 C35 119.9(4) . . ?
C31 C36 N5 120.5(3) . . ?
C35 C36 N5 119.6(3) . . ?
O4 C37 N5 121.7(3) . . ?
O4 C37 C38 131.3(3) . . ?
N5 C37 C38 106.9(3) . . ?
C39 C38 C37 105.0(3) . . ?
C39 C38 C47 131.2(3) . . ?
C37 C38 C47 123.8(3) . . ?
N6 C39 C38 110.9(3) . . ?
N6 C39 C40 117.5(3) . . ?
C38 C39 C40 131.3(3) . . ?
C39 C40 C41 112.2(3) . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C46 C41 C42 117.5(4) . . ?
C46 C41 C40 121.2(4) . . ?
C42 C41 C40 121.2(4) . . ?
C43 C42 C41 121.3(4) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 120.1(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.5(5) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 121.1(5) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
N7 C47 C38 118.4(3) . . ?
N7 C47 C48 119.6(3) . . ?
C38 C47 C48 122.0(3) . . ?
C49 C48 C53 118.4(4) . . ?
C49 C48 C47 119.5(4) . . ?
C53 C48 C47 122.1(3) . . ?
C48 C49 C50 120.8(5) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C51 C50 C49 119.9(5) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.3(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C53 119.6(5) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C48 C53 C52 120.9(4) . . ?
C48 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
O5 C54 N8 123.6(3) . . ?
O5 C54 C55 119.4(3) . . ?
N8 C54 C55 116.9(3) . . ?
C60 C55 C56 118.2(4) . . ?
C60 C55 C54 122.7(3) . . ?
C56 C55 C54 119.0(4) . . ?
C57 C56 C55 121.8(4) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C58 C57 C56 119.0(5) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C57 C58 C59 120.8(5) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C60 120.7(5) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
O6 C60 C59 117.6(4) . . ?
O6 C60 C55 122.9(4) . . ?
C59 C60 C55 119.5(4) . . ?
C7 N1 N2 110.2(3) . . ?
C7 N1 C6 130.2(3) . . ?
N2 N1 C6 119.6(3) . . ?
C9 N2 N1 106.7(3) . . ?
C9 N2 Cu2 123.4(3) . 1_545 ?
N1 N2 Cu2 120.6(2) . 1_545 ?
C17 N3 N4 118.1(3) . . ?
C17 N3 Cu1 129.6(3) . . ?
N4 N3 Cu1 112.2(2) . . ?
C24 N4 N3 110.0(3) . . ?
C37 N5 N6 110.5(3) . . ?
C37 N5 C36 129.9(3) . . ?
N6 N5 C36 119.5(3) . . ?
C39 N6 N5 106.7(3) . . ?
C39 N6 Cu1 122.8(2) . . ?
N5 N6 Cu1 120.2(2) . . ?
C47 N7 N8 117.4(3) . . ?
C47 N7 Cu2 129.6(2) . . ?
N8 N7 Cu2 112.7(2) . . ?
C54 N8 N7 110.5(3) . . ?
C7 O1 Cu1 119.0(2) . . ?
C24 O2 Cu1 110.4(2) . . ?
C30 O3 H3O 109.5 . . ?
C37 O4 Cu2 119.8(2) . . ?
C54 O5 Cu2 110.4(2) . . ?
C60 O6 H60 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.9(7) . . . . ?
C1 C2 C3 C4 -2.4(8) . . . . ?
C2 C3 C4 C5 1.4(7) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C2 C1 C6 C5 1.5(6) . . . . ?
C2 C1 C6 N1 -177.8(4) . . . . ?
C4 C5 C6 C1 -2.5(6) . . . . ?
C4 C5 C6 N1 176.9(3) . . . . ?
O1 C7 C8 C9 179.0(4) . . . . ?
N1 C7 C8 C9 -0.5(4) . . . . ?
O1 C7 C8 C17 -0.2(7) . . . . ?
N1 C7 C8 C17 -179.6(3) . . . . ?
C7 C8 C9 N2 -0.1(4) . . . . ?
C17 C8 C9 N2 179.0(4) . . . . ?
C7 C8 C9 C10 -174.1(4) . . . . ?
C17 C8 C9 C10 5.0(7) . . . . ?
N2 C9 C10 C11 -72.4(5) . . . . ?
C8 C9 C10 C11 101.3(5) . . . . ?
C9 C10 C11 C12 -16.3(6) . . . . ?
C9 C10 C11 C16 165.2(4) . . . . ?
C16 C11 C12 C13 -0.5(8) . . . . ?
C10 C11 C12 C13 -178.9(5) . . . . ?
C11 C12 C13 C14 2.0(9) . . . . ?
C12 C13 C14 C15 -1.9(10) . . . . ?
C13 C14 C15 C16 0.2(11) . . . . ?
C12 C11 C16 C15 -1.2(8) . . . . ?
C10 C11 C16 C15 177.4(5) . . . . ?
C14 C15 C16 C11 1.3(10) . . . . ?
C7 C8 C17 N3 7.8(6) . . . . ?
C9 C8 C17 N3 -171.1(4) . . . . ?
C7 C8 C17 C18 -172.8(4) . . . . ?
C9 C8 C17 C18 8.3(6) . . . . ?
N3 C17 C18 C23 -111.2(5) . . . . ?
C8 C17 C18 C23 69.4(5) . . . . ?
N3 C17 C18 C19 68.8(5) . . . . ?
C8 C17 C18 C19 -110.6(5) . . . . ?
C23 C18 C19 C20 -0.5(7) . . . . ?
C17 C18 C19 C20 179.4(4) . . . . ?
C18 C19 C20 C21 0.1(8) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C20 C21 C22 C23 -0.1(8) . . . . ?
C19 C18 C23 C22 0.6(6) . . . . ?
C17 C18 C23 C22 -179.3(4) . . . . ?
C21 C22 C23 C18 -0.4(7) . . . . ?
O2 C24 C25 C30 170.2(4) . . . . ?
N4 C24 C25 C30 -6.3(6) . . . . ?
O2 C24 C25 C26 -6.5(6) . . . . ?
N4 C24 C25 C26 177.0(4) . . . . ?
C30 C25 C26 C27 -1.9(8) . . . . ?
C24 C25 C26 C27 175.0(5) . . . . ?
C25 C26 C27 C28 0.9(9) . . . . ?
C26 C27 C28 C29 0.5(10) . . . . ?
C27 C28 C29 C30 -0.8(9) . . . . ?
C26 C25 C30 O3 -178.3(5) . . . . ?
C24 C25 C30 O3 4.9(7) . . . . ?
C26 C25 C30 C29 1.6(7) . . . . ?
C24 C25 C30 C29 -175.2(4) . . . . ?
C28 C29 C30 O3 179.7(5) . . . . ?
C28 C29 C30 C25 -0.2(8) . . . . ?
C36 C31 C32 C33 -1.4(10) . . . . ?
C31 C32 C33 C34 3.2(10) . . . . ?
C32 C33 C34 C35 -2.0(8) . . . . ?
C33 C34 C35 C36 -1.0(7) . . . . ?
C32 C31 C36 C35 -1.5(8) . . . . ?
C32 C31 C36 N5 177.8(5) . . . . ?
C34 C35 C36 C31 2.7(7) . . . . ?
C34 C35 C36 N5 -176.7(4) . . . . ?
O4 C37 C38 C39 -179.6(4) . . . . ?
N5 C37 C38 C39 0.5(4) . . . . ?
O4 C37 C38 C47 0.3(7) . . . . ?
N5 C37 C38 C47 -179.7(3) . . . . ?
C37 C38 C39 N6 0.3(4) . . . . ?
C47 C38 C39 N6 -179.6(4) . . . . ?
C37 C38 C39 C40 173.5(4) . . . . ?
C47 C38 C39 C40 -6.3(7) . . . . ?
N6 C39 C40 C41 69.2(4) . . . . ?
C38 C39 C40 C41 -103.6(5) . . . . ?
C39 C40 C41 C46 -143.0(4) . . . . ?
C39 C40 C41 C42 36.3(5) . . . . ?
C46 C41 C42 C43 -1.7(7) . . . . ?
C40 C41 C42 C43 179.0(4) . . . . ?
C41 C42 C43 C44 0.9(8) . . . . ?
C42 C43 C44 C45 0.4(8) . . . . ?
C43 C44 C45 C46 -0.8(8) . . . . ?
C42 C41 C46 C45 1.2(7) . . . . ?
C40 C41 C46 C45 -179.5(4) . . . . ?
C44 C45 C46 C41 0.0(8) . . . . ?
C39 C38 C47 N7 176.2(4) . . . . ?
C37 C38 C47 N7 -3.6(6) . . . . ?
C39 C38 C47 C48 -4.1(6) . . . . ?
C37 C38 C47 C48 176.1(4) . . . . ?
N7 C47 C48 C49 88.0(5) . . . . ?
C38 C47 C48 C49 -91.6(5) . . . . ?
N7 C47 C48 C53 -91.3(5) . . . . ?
C38 C47 C48 C53 89.1(5) . . . . ?
C53 C48 C49 C50 0.2(6) . . . . ?
C47 C48 C49 C50 -179.1(4) . . . . ?
C48 C49 C50 C51 -1.1(7) . . . . ?
C49 C50 C51 C52 1.0(8) . . . . ?
C50 C51 C52 C53 0.1(8) . . . . ?
C49 C48 C53 C52 0.9(6) . . . . ?
C47 C48 C53 C52 -179.8(4) . . . . ?
C51 C52 C53 C48 -1.1(7) . . . . ?
O5 C54 C55 C60 177.6(4) . . . . ?
N8 C54 C55 C60 -4.4(6) . . . . ?
O5 C54 C55 C56 -5.0(6) . . . . ?
N8 C54 C55 C56 173.0(4) . . . . ?
C60 C55 C56 C57 1.2(7) . . . . ?
C54 C55 C56 C57 -176.4(4) . . . . ?
C55 C56 C57 C58 -1.2(8) . . . . ?
C56 C57 C58 C59 0.2(8) . . . . ?
C57 C58 C59 C60 0.8(8) . . . . ?
C58 C59 C60 O6 179.5(5) . . . . ?
C58 C59 C60 C55 -0.8(8) . . . . ?
C56 C55 C60 O6 179.5(4) . . . . ?
C54 C55 C60 O6 -3.0(7) . . . . ?
C56 C55 C60 C59 -0.1(7) . . . . ?
C54 C55 C60 C59 177.3(4) . . . . ?
O1 C7 N1 N2 -178.7(3) . . . . ?
C8 C7 N1 N2 0.8(4) . . . . ?
O1 C7 N1 C6 4.5(6) . . . . ?
C8 C7 N1 C6 -176.1(4) . . . . ?
C1 C6 N1 C7 -30.0(6) . . . . ?
C5 C6 N1 C7 150.7(4) . . . . ?
C1 C6 N1 N2 153.4(3) . . . . ?
C5 C6 N1 N2 -26.0(5) . . . . ?
C8 C9 N2 N1 0.6(4) . . . . ?
C10 C9 N2 N1 175.5(3) . . . . ?
C8 C9 N2 Cu2 -145.9(3) . . . 1_545 ?
C10 C9 N2 Cu2 29.0(5) . . . 1_545 ?
C7 N1 N2 C9 -0.9(4) . . . . ?
C6 N1 N2 C9 176.4(3) . . . . ?
C7 N1 N2 Cu2 146.7(2) . . . 1_545 ?
C6 N1 N2 Cu2 -36.0(4) . . . 1_545 ?
C8 C17 N3 N4 178.6(3) . . . . ?
C18 C17 N3 N4 -0.8(6) . . . . ?
C8 C17 N3 Cu1 0.9(5) . . . . ?
C18 C17 N3 Cu1 -178.5(3) . . . . ?
O2 Cu1 N3 C17 178.6(4) . . . . ?
O1 Cu1 N3 C17 -11.3(4) . . . . ?
N6 Cu1 N3 C17 112.1(5) . . . . ?
O2 Cu1 N3 N4 0.8(3) . . . . ?
O1 Cu1 N3 N4 170.9(3) . . . . ?
N6 Cu1 N3 N4 -65.7(6) . . . . ?
O2 C24 N4 N3 -2.3(6) . . . . ?
C25 C24 N4 N3 173.9(3) . . . . ?
C17 N3 N4 C24 -177.6(4) . . . . ?
Cu1 N3 N4 C24 0.4(4) . . . . ?
O4 C37 N5 N6 179.0(3) . . . . ?
C38 C37 N5 N6 -1.1(4) . . . . ?
O4 C37 N5 C36 -1.9(6) . . . . ?
C38 C37 N5 C36 178.1(4) . . . . ?
C31 C36 N5 C37 27.1(6) . . . . ?
C35 C36 N5 C37 -153.6(4) . . . . ?
C31 C36 N5 N6 -153.8(4) . . . . ?
C35 C36 N5 N6 25.5(5) . . . . ?
C38 C39 N6 N5 -0.9(4) . . . . ?
C40 C39 N6 N5 -175.2(3) . . . . ?
C38 C39 N6 Cu1 143.9(3) . . . . ?
C40 C39 N6 Cu1 -30.4(4) . . . . ?
C37 N5 N6 C39 1.2(4) . . . . ?
C36 N5 N6 C39 -178.0(3) . . . . ?
C37 N5 N6 Cu1 -144.7(3) . . . . ?
C36 N5 N6 Cu1 36.1(4) . . . . ?
O2 Cu1 N6 C39 -98.8(3) . . . . ?
O1 Cu1 N6 C39 90.3(3) . . . . ?
N3 Cu1 N6 C39 -33.3(6) . . . . ?
O2 Cu1 N6 N5 41.6(3) . . . . ?
O1 Cu1 N6 N5 -129.4(3) . . . . ?
N3 Cu1 N6 N5 107.0(5) . . . . ?
C38 C47 N7 N8 -178.2(3) . . . . ?
C48 C47 N7 N8 2.1(5) . . . . ?
C38 C47 N7 Cu2 -5.6(5) . . . . ?
C48 C47 N7 Cu2 174.7(3) . . . . ?
O4 Cu2 N7 C47 13.0(4) . . . . ?
O5 Cu2 N7 C47 -175.4(4) . . . . ?
N2 Cu2 N7 C47 -106.2(5) 1_565 . . . ?
O4 Cu2 N7 N8 -174.2(2) . . . . ?
O5 Cu2 N7 N8 -2.5(2) . . . . ?
N2 Cu2 N7 N8 66.7(6) 1_565 . . . ?
O5 C54 N8 N7 3.6(5) . . . . ?
C55 C54 N8 N7 -174.3(3) . . . . ?
C47 N7 N8 C54 174.2(3) . . . . ?
Cu2 N7 N8 C54 0.4(4) . . . . ?
N1 C7 O1 Cu1 164.9(3) . . . . ?
C8 C7 O1 Cu1 -14.4(5) . . . . ?
O2 Cu1 O1 C7 92.6(7) . . . . ?
N3 Cu1 O1 C7 16.3(3) . . . . ?
N6 Cu1 O1 C7 -151.8(3) . . . . ?
N4 C24 O2 Cu1 3.0(5) . . . . ?
C25 C24 O2 Cu1 -173.2(3) . . . . ?
O1 Cu1 O2 C24 -79.2(7) . . . . ?
N3 Cu1 O2 C24 -1.9(3) . . . . ?
N6 Cu1 O2 C24 165.0(3) . . . . ?
N5 C37 O4 Cu2 -169.0(3) . . . . ?
C38 C37 O4 Cu2 11.1(6) . . . . ?
O5 Cu2 O4 C37 -88.8(8) . . . . ?
N7 Cu2 O4 C37 -14.2(3) . . . . ?
N2 Cu2 O4 C37 153.6(3) 1_565 . . . ?
N8 C54 O5 Cu2 -5.7(5) . . . . ?
C55 C54 O5 Cu2 172.2(3) . . . . ?
O4 Cu2 O5 C54 79.6(8) . . . . ?
N7 Cu2 O5 C54 4.1(3) . . . . ?
N2 Cu2 O5 C54 -162.8(3) 1_565 . . . ?

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
O3 H3O N4 0.82 1.85 2.558(5) 143.2 .

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 138 8 ' '
2 0.000 0.000 0.500 138 8 ' '
3 0.500 0.498 1.000 138 8 ' '
4 0.500 0.498 0.500 138 8 ' '
5 0.319 0.067 0.967 13 1 ' '
6 0.681 0.066 0.533 13 1 ' '
7 0.181 0.433 0.033 13 1 ' '
8 0.819 0.433 0.467 13 1 ' '
9 0.181 0.566 0.533 13 1 ' '
10 0.819 0.567 0.967 13 1 ' '
11 0.319 0.933 0.467 13 1 ' '
12 0.681 0.933 0.033 13 1 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.084