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# This journal is © The Royal Society of Chemistry 2014

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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,
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#  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_(H2terpy)3(H6L).24H2O

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H99 N9 O48 P6'
_chemical_formula_weight         1792.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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/n

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

_cell_length_a                   10.2007(3)
_cell_length_b                   26.3327(7)
_cell_length_c                   29.1253(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.695(3)
_cell_angle_gamma                90.00
_cell_volume                     7753.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4015
_cell_measurement_theta_min      4.3701
_cell_measurement_theta_max      72.3220

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3768
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_min  0.78876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measurement_method       'omega scan'
_diffrn_standards_number         0
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31831
_diffrn_reflns_av_R_equivalents  0.1478
_diffrn_reflns_av_sigmaI/netI    0.1626
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         4.44
_diffrn_reflns_theta_max         58.93
_reflns_number_total             11126
_reflns_number_gt                6243
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_solution    'SIR2004 (Burla, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01β (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0934P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11126
_refine_ls_number_parameters     1056
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2360
_refine_ls_wR_factor_gt          0.1859
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.016
_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
N1 N -0.1148(5) 0.2040(3) 1.1963(2) 0.0264(15) Uani 1 1 d . . .
H1 H -0.1177 0.1843 1.2196 0.032 Uiso 1 1 calc R . .
C1 C -0.0890(7) 0.2531(3) 1.2046(3) 0.0299(19) Uani 1 1 d . . .
H1A H -0.0728 0.2650 1.2349 0.036 Uiso 1 1 calc R . .
C2 C -0.0865(8) 0.2860(3) 1.1680(3) 0.039(2) Uani 1 1 d . . .
H2 H -0.0691 0.3204 1.1732 0.047 Uiso 1 1 calc R . .
C3 C -0.1104(7) 0.2672(3) 1.1232(3) 0.034(2) Uani 1 1 d . . .
H3 H -0.1095 0.2891 1.0982 0.041 Uiso 1 1 calc R . .
C4 C -0.1352(7) 0.2166(3) 1.1156(3) 0.032(2) Uani 1 1 d . . .
H4 H -0.1512 0.2042 1.0855 0.039 Uiso 1 1 calc R . .
C5 C -0.1365(7) 0.1835(3) 1.1535(3) 0.0263(19) Uani 1 1 d . . .
N2 N -0.1605(5) 0.1048(2) 1.1902(2) 0.0235(15) Uani 1 1 d . . .
C6 C -0.1610(6) 0.1282(3) 1.1502(3) 0.0220(17) Uani 1 1 d . . .
C7 C -0.1811(7) 0.1034(3) 1.1076(3) 0.030(2) Uani 1 1 d . . .
H7 H -0.1806 0.1210 1.0800 0.035 Uiso 1 1 calc R . .
C8 C -0.2021(7) 0.0515(3) 1.1079(3) 0.0286(19) Uani 1 1 d . . .
H8 H -0.2164 0.0336 1.0802 0.034 Uiso 1 1 calc R . .
C9 C -0.2017(7) 0.0265(3) 1.1492(3) 0.0271(19) Uani 1 1 d . . .
H9 H -0.2141 -0.0084 1.1500 0.032 Uiso 1 1 calc R . .
C10 C -0.1824(7) 0.0547(3) 1.1901(2) 0.0243(18) Uani 1 1 d . . .
N3 N -0.1767(6) 0.0626(2) 1.2735(2) 0.0247(15) Uani 1 1 d . . .
H3A H -0.1694 0.0948 1.2692 0.030 Uiso 1 1 calc R . .
C11 C -0.1845(7) 0.0306(3) 1.2365(3) 0.0249(18) Uani 1 1 d . . .
C12 C -0.1958(8) -0.0208(3) 1.2437(3) 0.037(2) Uani 1 1 d . . .
H12 H -0.2012 -0.0432 1.2189 0.044 Uiso 1 1 calc R . .
C13 C -0.1991(9) -0.0385(3) 1.2877(3) 0.043(2) Uani 1 1 d . . .
H13 H -0.2057 -0.0733 1.2927 0.051 Uiso 1 1 calc R . .
C14 C -0.1931(8) -0.0061(3) 1.3245(3) 0.038(2) Uani 1 1 d . . .
H14 H -0.1975 -0.0182 1.3542 0.045 Uiso 1 1 calc R . .
C15 C -0.1803(8) 0.0450(3) 1.3162(3) 0.035(2) Uani 1 1 d . . .
H15 H -0.1740 0.0677 1.3409 0.042 Uiso 1 1 calc R . .
N4 N 0.2090(5) 0.2289(2) 1.1421(2) 0.0207(14) Uani 1 1 d . . .
H4A H 0.2142 0.2169 1.1697 0.025 Uiso 1 1 calc R . .
C16 C 0.2252(7) 0.2790(3) 1.1367(3) 0.0237(18) Uani 1 1 d . . .
H16 H 0.2406 0.3002 1.1624 0.028 Uiso 1 1 calc R . .
C17 C 0.2189(7) 0.2988(3) 1.0928(3) 0.0293(19) Uani 1 1 d . . .
H17 H 0.2305 0.3334 1.0885 0.035 Uiso 1 1 calc R . .
C18 C 0.1953(7) 0.2671(3) 1.0553(3) 0.0263(19) Uani 1 1 d . . .
H18 H 0.1919 0.2800 1.0255 0.032 Uiso 1 1 calc R . .
C19 C 0.1765(7) 0.2161(3) 1.0621(3) 0.0266(19) Uani 1 1 d . . .
H19 H 0.1579 0.1947 1.0366 0.032 Uiso 1 1 calc R . .
C20 C 0.1850(6) 0.1964(3) 1.1061(2) 0.0196(17) Uani 1 1 d . . .
N5 N 0.1727(5) 0.1321(2) 1.1626(2) 0.0215(14) Uani 1 1 d . . .
C21 C 0.1689(6) 0.1423(3) 1.1174(2) 0.0202(17) Uani 1 1 d . . .
C22 C 0.1479(6) 0.1048(3) 1.0831(3) 0.0222(17) Uani 1 1 d . . .
H22 H 0.1419 0.1132 1.0519 0.027 Uiso 1 1 calc R . .
C23 C 0.1363(7) 0.0549(3) 1.0969(3) 0.0262(18) Uani 1 1 d . . .
H23 H 0.1243 0.0291 1.0749 0.031 Uiso 1 1 calc R . .
C24 C 0.1429(7) 0.0435(3) 1.1440(3) 0.0229(17) Uani 1 1 d . . .
H24 H 0.1366 0.0103 1.1542 0.027 Uiso 1 1 calc R . .
C25 C 0.1591(6) 0.0840(3) 1.1752(2) 0.0192(17) Uani 1 1 d . . .
N6 N 0.1708(5) 0.1175(2) 1.25338(19) 0.0207(14) Uani 1 1 d . . .
H6 H 0.1782 0.1467 1.2408 0.025 Uiso 1 1 calc R . .
C26 C 0.1629(7) 0.0753(3) 1.2260(2) 0.0237(18) Uani 1 1 d . . .
C27 C 0.1569(7) 0.0281(3) 1.2469(3) 0.0276(18) Uani 1 1 d . . .
H27 H 0.1535 -0.0014 1.2292 0.033 Uiso 1 1 calc R . .
C28 C 0.1560(7) 0.0254(3) 1.2939(3) 0.0296(19) Uani 1 1 d . . .
H28 H 0.1530 -0.0061 1.3081 0.036 Uiso 1 1 calc R . .
C29 C 0.1595(8) 0.0693(3) 1.3205(3) 0.0297(19) Uani 1 1 d . . .
H29 H 0.1567 0.0677 1.3523 0.036 Uiso 1 1 calc R . .
C30 C 0.1673(7) 0.1151(3) 1.2984(2) 0.0256(18) Uani 1 1 d . . .
H30 H 0.1702 0.1449 1.3156 0.031 Uiso 1 1 calc R . .
N7 N 0.5284(5) 0.2393(2) 1.0924(2) 0.0213(14) Uani 1 1 d . . .
H7A H 0.5157 0.2088 1.0823 0.026 Uiso 1 1 calc R . .
C31 C 0.5315(7) 0.2766(3) 1.0617(3) 0.0271(18) Uani 1 1 d . . .
H31 H 0.5202 0.2691 1.0302 0.033 Uiso 1 1 calc R . .
C32 C 0.5510(7) 0.3260(3) 1.0758(3) 0.0285(19) Uani 1 1 d . . .
H32 H 0.5521 0.3520 1.0543 0.034 Uiso 1 1 calc R . .
C33 C 0.5688(7) 0.3360(3) 1.1223(3) 0.031(2) Uani 1 1 d . . .
H33 H 0.5842 0.3691 1.1328 0.037 Uiso 1 1 calc R . .
C34 C 0.5640(7) 0.2969(3) 1.1537(3) 0.032(2) Uani 1 1 d . . .
H34 H 0.5741 0.3038 1.1853 0.038 Uiso 1 1 calc R . .
C35 C 0.5442(7) 0.2469(3) 1.1381(2) 0.0206(17) Uani 1 1 d . . .
N8 N 0.5127(5) 0.1590(2) 1.1461(2) 0.0196(14) Uani 1 1 d . . .
C36 C 0.5398(6) 0.2031(3) 1.1687(3) 0.0212(17) Uani 1 1 d . . .
C37 C 0.5579(7) 0.2058(3) 1.2167(2) 0.0228(17) Uani 1 1 d . . .
H37 H 0.5763 0.2367 1.2318 0.027 Uiso 1 1 calc R . .
C38 C 0.5480(7) 0.1613(3) 1.2417(3) 0.029(2) Uani 1 1 d . . .
H38 H 0.5600 0.1622 1.2740 0.034 Uiso 1 1 calc R . .
C39 C 0.5206(6) 0.1162(3) 1.2193(2) 0.0218(17) Uani 1 1 d . . .
H39 H 0.5135 0.0863 1.2357 0.026 Uiso 1 1 calc R . .
C40 C 0.5035(6) 0.1162(3) 1.1704(3) 0.0225(18) Uani 1 1 d . . .
N9 N 0.4794(5) 0.0736(2) 1.09706(19) 0.0200(14) Uani 1 1 d . . .
H9A H 0.4883 0.1033 1.0856 0.024 Uiso 1 1 calc R . .
C41 C 0.4813(6) 0.0692(3) 1.1439(2) 0.0186(17) Uani 1 1 d . . .
C42 C 0.4628(7) 0.0213(3) 1.1618(3) 0.0247(18) Uani 1 1 d . . .
H42 H 0.4634 0.0167 1.1935 0.030 Uiso 1 1 calc R . .
C43 C 0.4436(6) -0.0196(3) 1.1317(3) 0.0254(18) Uani 1 1 d . . .
H43 H 0.4279 -0.0516 1.1434 0.031 Uiso 1 1 calc R . .
C44 C 0.4470(7) -0.0141(3) 1.0848(3) 0.0228(17) Uani 1 1 d . . .
H44 H 0.4380 -0.0420 1.0651 0.027 Uiso 1 1 calc R . .
C45 C 0.4641(6) 0.0336(3) 1.0681(2) 0.0202(17) Uani 1 1 d . . .
H45 H 0.4652 0.0384 1.0365 0.024 Uiso 1 1 calc R . .
C46 C 0.5399(6) 0.2314(3) 0.8525(2) 0.0158(16) Uani 1 1 d . . .
H46 H 0.4734 0.2080 0.8371 0.019 Uiso 1 1 calc R . .
C47 C 0.5406(7) 0.2296(3) 0.9048(2) 0.0208(17) Uani 1 1 d . . .
H47 H 0.4538 0.2396 0.9128 0.025 Uiso 1 1 calc R . .
C48 C 0.5745(6) 0.1762(3) 0.9218(2) 0.0154(16) Uani 1 1 d . . .
H48 H 0.5083 0.1525 0.9066 0.019 Uiso 1 1 calc R . .
C49 C 0.7114(7) 0.1613(3) 0.9101(2) 0.0191(16) Uani 1 1 d . . .
H49 H 0.7782 0.1839 0.9265 0.023 Uiso 1 1 calc R . .
C50 C 0.7160(6) 0.1652(3) 0.8583(2) 0.0175(16) Uani 1 1 d . . .
H50 H 0.6578 0.1397 0.8418 0.021 Uiso 1 1 calc R . .
C51 C 0.6759(7) 0.2179(3) 0.8410(2) 0.0191(17) Uani 1 1 d . . .
H51 H 0.7405 0.2426 0.8553 0.023 Uiso 1 1 calc R . .
P1 P 0.36693(18) 0.30436(8) 0.82100(7) 0.0228(5) Uani 1 1 d . . .
O11 O 0.5144(4) 0.28310(18) 0.83553(16) 0.0205(11) Uani 1 1 d . . .
O12 O 0.3403(5) 0.3405(2) 0.86170(17) 0.0300(13) Uani 1 1 d . . .
O13 O 0.2730(5) 0.2611(2) 0.81544(19) 0.0333(14) Uani 1 1 d . . .
O14 O 0.3742(5) 0.33686(19) 0.77898(16) 0.0255(12) Uani 1 1 d . . .
P2 P 0.61641(18) 0.31894(8) 0.94424(7) 0.0227(5) Uani 1 1 d . . .
O21 O 0.6415(4) 0.26246(18) 0.92751(16) 0.0189(11) Uani 1 1 d . . .
O22 O 0.7019(5) 0.3235(2) 0.98960(16) 0.0272(12) Uani 1 1 d . . .
O23 O 0.4701(5) 0.32698(19) 0.94294(17) 0.0281(13) Uani 1 1 d . . .
O24 O 0.6643(5) 0.35553(19) 0.90718(16) 0.0270(12) Uani 1 1 d . . .
P3 P 0.45090(18) 0.15212(7) 0.99251(6) 0.0201(5) Uani 1 1 d . . .
O31 O 0.5785(4) 0.17219(18) 0.97108(15) 0.0191(11) Uani 1 1 d . . .
O32 O 0.4046(4) 0.10148(18) 0.97291(17) 0.0238(12) Uani 1 1 d . . .
O33 O 0.4948(5) 0.15425(19) 1.04383(15) 0.0257(12) Uani 1 1 d . . .
O34 O 0.3455(5) 0.19455(18) 0.97891(16) 0.0234(12) Uani 1 1 d . . .
P4 P 0.86225(18) 0.09533(8) 0.96266(7) 0.0227(5) Uani 1 1 d . . .
O41 O 0.7396(4) 0.10960(18) 0.92456(15) 0.0195(11) Uani 1 1 d . . .
O42 O 0.9492(4) 0.06020(18) 0.93938(16) 0.0224(12) Uani 1 1 d . . .
O43 O 0.7935(5) 0.0646(2) 0.99897(17) 0.0293(13) Uani 1 1 d . . .
O44 O 0.9247(5) 0.14254(19) 0.98429(17) 0.0274(12) Uani 1 1 d . . .
P5 P 0.89748(17) 0.10905(7) 0.82252(6) 0.0206(5) Uani 1 1 d . . .
O51 O 0.8498(4) 0.15691(18) 0.85036(15) 0.0192(11) Uani 1 1 d . . .
O52 O 1.0099(4) 0.08461(19) 0.85851(16) 0.0250(12) Uani 1 1 d . . .
O53 O 0.7862(4) 0.07300(19) 0.81050(16) 0.0248(12) Uani 1 1 d . . .
O54 O 0.9641(5) 0.13041(19) 0.78358(16) 0.0249(12) Uani 1 1 d . . .
P6 P 0.78200(17) 0.25124(8) 0.76865(6) 0.0206(5) Uani 1 1 d . . .
O61 O 0.6738(4) 0.21918(18) 0.79188(15) 0.0197(11) Uani 1 1 d . . .
O62 O 0.8726(5) 0.27713(18) 0.80577(17) 0.0241(12) Uani 1 1 d . . .
O63 O 0.7075(5) 0.28487(19) 0.73207(16) 0.0247(12) Uani 1 1 d . . .
O64 O 0.8533(4) 0.21027(19) 0.74178(16) 0.0235(12) Uani 1 1 d . . .
OW1 O -0.2396(10) 0.0520(4) 1.4185(3) 0.014(2) Uani 0.50 1 d PU . .
OW3 O -0.291(3) 0.0498(11) 1.4305(10) 0.058(9) Uani 0.25 1 d PU . .
OW4 O -0.3965(5) -0.1177(2) 1.19633(18) 0.0339(14) Uani 1 1 d . . .
OW5 O 0.2917(5) 0.0903(2) 0.88210(17) 0.0300(13) Uani 1 1 d . . .
OW6 O 0.5651(5) 0.0734(2) 0.75058(18) 0.0417(15) Uani 1 1 d . . .
OW7 O 0.8095(4) -0.03499(19) 1.01228(16) 0.0250(12) Uani 1 1 d . . .
OW8 O 0.9053(6) 0.0981(2) 0.68958(19) 0.0442(16) Uani 1 1 d . . .
OW9 O 0.9011(5) 0.2485(2) 1.00404(18) 0.0342(14) Uani 1 1 d . . .
OW10 O 0.2580(5) 0.3620(2) 0.97922(18) 0.0371(14) Uani 1 1 d . . .
OW11 O 0.1255(5) 0.1683(2) 0.93506(19) 0.0389(15) Uani 1 1 d . . .
OW12 O 0.1925(5) 0.1775(2) 0.76433(17) 0.0311(13) Uani 1 1 d . . .
OW13 O 0.0518(5) 0.2970(3) 0.94505(19) 0.0469(16) Uani 1 1 d . . .
OW14 O 0.0804(5) 0.2405(3) 0.86739(19) 0.0479(17) Uani 1 1 d . . .
OW15 O 0.5046(6) -0.0223(2) 0.7173(2) 0.0532(17) Uani 1 1 d . . .
OW16 O -0.0754(7) -0.0207(3) 1.4608(2) 0.066(2) Uani 1 1 d . . .
OW17 O 0.8956(6) 0.3463(3) 0.8775(2) 0.0583(19) Uani 1 1 d . . .
OW18 O 0.6306(6) 0.1118(3) 0.6684(2) 0.061(2) Uani 1 1 d . . .
OW19 O 0.7767(7) 0.4126(3) 1.0282(3) 0.070(2) Uani 1 1 d . . .
OW20 O 0.4932(8) 0.0487(3) 1.3776(3) 0.086(3) Uani 1 1 d . . .
OW21 O 0.0731(8) -0.0444(3) 1.3920(3) 0.087(3) Uani 1 1 d . . .
OW22 O -0.1552(14) 0.3990(5) 1.1257(4) 0.060(4) Uani 0.50 1 d P . .
OW23 O 0.2938(13) -0.0718(5) 1.4535(5) 0.058(4) Uiso 0.50 1 d P . .
OW24 O 0.8545(17) 0.5271(7) 0.8982(6) 0.088(5) Uani 0.50 1 d P . .
OW25 O -0.010(2) 0.4268(10) 1.0912(8) 0.135(8) Uiso 0.50 1 d P . .
OW26 O 0.8852(15) 0.4801(6) 0.9732(8) 0.107(8) Uani 0.50 1 d P . .
OW27 O 1.072(3) 0.4306(13) 1.0186(11) 0.076(9) Uiso 0.25 1 d P . .
OW28 O 0.993(4) 0.4717(12) 1.0095(11) 0.076(9) Uani 0.25 1 d P . .
OW29 O 0.906(2) 0.3988(10) 0.9274(8) 0.140(8) Uani 0.50 1 d P . .
OW30 O -0.019(3) 0.3850(13) 1.0903(10) 0.068(8) Uiso 0.25 1 d P . .
OW2 O 0.166(3) -0.0728(13) 1.4432(11) 0.084(10) Uiso 0.25 1 d P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.335(10) . ?
N1 C5 1.348(9) . ?
C1 C2 1.378(11) . ?
C2 C3 1.385(12) . ?
C3 C4 1.368(12) . ?
C4 C5 1.408(11) . ?
C5 C6 1.478(11) . ?
N2 C6 1.317(9) . ?
N2 C10 1.340(10) . ?
C6 C7 1.393(10) . ?
C7 C8 1.383(11) . ?
C8 C9 1.371(10) . ?
C9 C10 1.394(10) . ?
C10 C11 1.496(10) . ?
N3 C15 1.334(9) . ?
N3 C11 1.361(9) . ?
C11 C12 1.376(11) . ?
C12 C13 1.370(11) . ?
C13 C14 1.364(12) . ?
C14 C15 1.376(11) . ?
N4 C16 1.341(9) . ?
N4 C20 1.350(9) . ?
C16 C17 1.375(10) . ?
C17 C18 1.368(11) . ?
C18 C19 1.375(11) . ?
C19 C20 1.375(10) . ?
C20 C21 1.477(10) . ?
N5 C25 1.332(9) . ?
N5 C21 1.340(9) . ?
C21 C22 1.400(10) . ?
C22 C23 1.382(10) . ?
C23 C24 1.398(10) . ?
C24 C25 1.396(10) . ?
C25 C26 1.491(10) . ?
N6 C30 1.318(9) . ?
N6 C26 1.365(9) . ?
C26 C27 1.388(10) . ?
C27 C28 1.372(10) . ?
C28 C29 1.390(11) . ?
C29 C30 1.374(11) . ?
N7 C31 1.332(9) . ?
N7 C35 1.334(9) . ?
C31 C32 1.369(11) . ?
C32 C33 1.368(10) . ?
C33 C34 1.384(11) . ?
C34 C35 1.398(11) . ?
C35 C36 1.461(10) . ?
N8 C40 1.339(9) . ?
N8 C36 1.345(9) . ?
C36 C37 1.389(10) . ?
C37 C38 1.391(11) . ?
C38 C39 1.367(11) . ?
C39 C40 1.410(10) . ?
C40 C41 1.461(10) . ?
N9 C45 1.346(9) . ?
N9 C41 1.366(8) . ?
C41 C42 1.389(10) . ?
C42 C43 1.386(10) . ?
C43 C44 1.378(10) . ?
C44 C45 1.365(10) . ?
C46 O11 1.460(8) . ?
C46 C47 1.523(9) . ?
C46 C51 1.514(9) . ?
C47 O21 1.436(8) . ?
C47 C48 1.516(10) . ?
C48 O31 1.435(7) . ?
C48 C49 1.532(9) . ?
C49 O41 1.442(8) . ?
C49 C50 1.517(9) . ?
C50 O51 1.431(8) . ?
C50 C51 1.514(10) . ?
C51 O61 1.427(8) . ?
P1 O13 1.484(6) . ?
P1 O14 1.503(5) . ?
P1 O12 1.571(5) . ?
P1 O11 1.608(5) . ?
P2 O22 1.487(5) . ?
P2 O23 1.503(5) . ?
P2 O24 1.573(5) . ?
P2 O21 1.596(5) . ?
P3 O32 1.502(5) . ?
P3 O33 1.503(5) . ?
P3 O34 1.564(5) . ?
P3 O31 1.607(5) . ?
P4 O44 1.497(5) . ?
P4 O42 1.505(5) . ?
P4 O43 1.570(5) . ?
P4 O41 1.602(5) . ?
P5 O53 1.485(5) . ?
P5 O54 1.507(5) . ?
P5 O52 1.583(5) . ?
P5 O51 1.608(5) . ?
P6 O62 1.490(5) . ?
P6 O63 1.510(5) . ?
P6 O64 1.568(5) . ?
P6 O61 1.609(5) . ?
OW1 OW3 0.67(3) . ?
OW23 OW2 1.30(3) . ?
OW23 OW27 1.49(3) 2_647 ?
OW25 OW30 1.11(3) . ?
OW26 OW28 1.44(4) . ?
OW27 OW28 1.36(4) . ?
OW27 OW23 1.49(3) 2_657 ?
OW28 OW28 1.61(6) 3_767 ?

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
C1 N1 C5 124.1(7) . . ?
N1 C1 C2 119.4(8) . . ?
C1 C2 C3 119.0(9) . . ?
C4 C3 C2 120.4(8) . . ?
C3 C4 C5 119.8(8) . . ?
N1 C5 C4 117.2(8) . . ?
N1 C5 C6 117.4(7) . . ?
C4 C5 C6 125.3(7) . . ?
C6 N2 C10 118.6(6) . . ?
N2 C6 C7 123.4(7) . . ?
N2 C6 C5 115.0(7) . . ?
C7 C6 C5 121.6(7) . . ?
C8 C7 C6 117.6(7) . . ?
C9 C8 C7 119.8(8) . . ?
C8 C9 C10 118.5(8) . . ?
N2 C10 C9 122.0(7) . . ?
N2 C10 C11 116.0(6) . . ?
C9 C10 C11 121.9(8) . . ?
C15 N3 C11 121.1(7) . . ?
N3 C11 C12 119.1(7) . . ?
N3 C11 C10 116.4(7) . . ?
C12 C11 C10 124.4(7) . . ?
C13 C12 C11 119.4(8) . . ?
C12 C13 C14 121.1(8) . . ?
C13 C14 C15 118.1(8) . . ?
N3 C15 C14 121.2(8) . . ?
C16 N4 C20 123.1(6) . . ?
N4 C16 C17 119.3(7) . . ?
C18 C17 C16 119.5(8) . . ?
C19 C18 C17 119.7(7) . . ?
C18 C19 C20 120.5(7) . . ?
N4 C20 C19 117.9(7) . . ?
N4 C20 C21 116.9(6) . . ?
C19 C20 C21 125.2(7) . . ?
C25 N5 C21 118.0(6) . . ?
N5 C21 C22 122.9(7) . . ?
N5 C21 C20 114.9(6) . . ?
C22 C21 C20 122.2(7) . . ?
C23 C22 C21 118.3(7) . . ?
C22 C23 C24 119.6(7) . . ?
C25 C24 C23 117.5(7) . . ?
N5 C25 C24 123.7(7) . . ?
N5 C25 C26 115.4(6) . . ?
C24 C25 C26 120.9(7) . . ?
C30 N6 C26 122.4(7) . . ?
N6 C26 C27 118.3(7) . . ?
N6 C26 C25 116.5(7) . . ?
C27 C26 C25 125.2(7) . . ?
C28 C27 C26 119.4(7) . . ?
C27 C28 C29 120.8(7) . . ?
C30 C29 C28 117.8(7) . . ?
N6 C30 C29 121.3(7) . . ?
C31 N7 C35 123.4(7) . . ?
N7 C31 C32 120.9(7) . . ?
C31 C32 C33 118.4(8) . . ?
C32 C33 C34 120.0(8) . . ?
C33 C34 C35 120.1(7) . . ?
N7 C35 C34 117.3(7) . . ?
N7 C35 C36 118.7(7) . . ?
C34 C35 C36 124.0(7) . . ?
C40 N8 C36 119.5(6) . . ?
N8 C36 C37 121.9(7) . . ?
N8 C36 C35 113.9(6) . . ?
C37 C36 C35 124.2(7) . . ?
C36 C37 C38 118.3(7) . . ?
C39 C38 C37 120.4(7) . . ?
C38 C39 C40 118.2(7) . . ?
N8 C40 C39 121.7(7) . . ?
N8 C40 C41 116.7(6) . . ?
C39 C40 C41 121.5(7) . . ?
C45 N9 C41 123.1(6) . . ?
N9 C41 C42 117.8(7) . . ?
N9 C41 C40 116.0(6) . . ?
C42 C41 C40 126.2(7) . . ?
C43 C42 C41 118.9(7) . . ?
C44 C43 C42 121.6(7) . . ?
C45 C44 C43 118.2(7) . . ?
N9 C45 C44 120.3(7) . . ?
O11 C46 C47 110.2(5) . . ?
O11 C46 C51 105.7(5) . . ?
C47 C46 C51 109.5(6) . . ?
O21 C47 C48 107.0(5) . . ?
O21 C47 C46 110.4(5) . . ?
C48 C47 C46 108.9(6) . . ?
O31 C48 C47 111.6(5) . . ?
O31 C48 C49 107.4(5) . . ?
C47 C48 C49 109.9(5) . . ?
O41 C49 C50 108.9(6) . . ?
O41 C49 C48 109.2(5) . . ?
C50 C49 C48 110.8(6) . . ?
O51 C50 C51 107.8(5) . . ?
O51 C50 C49 108.0(5) . . ?
C51 C50 C49 110.5(6) . . ?
O61 C51 C50 108.9(6) . . ?
O61 C51 C46 109.0(5) . . ?
C50 C51 C46 110.9(6) . . ?
O13 P1 O14 116.7(3) . . ?
O13 P1 O12 111.9(3) . . ?
O14 P1 O12 107.6(3) . . ?
O13 P1 O11 109.2(3) . . ?
O14 P1 O11 105.4(3) . . ?
O12 P1 O11 105.2(3) . . ?
C46 O11 P1 122.1(4) . . ?
O22 P2 O23 118.2(3) . . ?
O22 P2 O24 111.1(3) . . ?
O23 P2 O24 107.2(3) . . ?
O22 P2 O21 104.3(3) . . ?
O23 P2 O21 108.8(3) . . ?
O24 P2 O21 106.5(3) . . ?
C47 O21 P2 124.6(4) . . ?
O32 P3 O33 116.6(3) . . ?
O32 P3 O34 111.6(3) . . ?
O33 P3 O34 109.2(3) . . ?
O32 P3 O31 112.0(3) . . ?
O33 P3 O31 103.0(3) . . ?
O34 P3 O31 103.4(3) . . ?
C48 O31 P3 119.8(4) . . ?
O44 P4 O42 117.2(3) . . ?
O44 P4 O43 110.4(3) . . ?
O42 P4 O43 109.2(3) . . ?
O44 P4 O41 110.2(3) . . ?
O42 P4 O41 106.6(3) . . ?
O43 P4 O41 102.1(3) . . ?
C49 O41 P4 122.1(4) . . ?
O53 P5 O54 117.9(3) . . ?
O53 P5 O52 111.0(3) . . ?
O54 P5 O52 106.9(3) . . ?
O53 P5 O51 110.3(3) . . ?
O54 P5 O51 106.5(3) . . ?
O52 P5 O51 103.1(3) . . ?
C50 O51 P5 124.1(4) . . ?
O62 P6 O63 116.6(3) . . ?
O62 P6 O64 113.2(3) . . ?
O63 P6 O64 105.9(3) . . ?
O62 P6 O61 109.2(3) . . ?
O63 P6 O61 107.2(3) . . ?
O64 P6 O61 103.8(3) . . ?
C51 O61 P6 121.0(4) . . ?
OW2 OW23 OW27 161(2) . 2_647 ?
OW28 OW27 OW23 128(3) . 2_657 ?
OW26 OW28 OW27 130(3) . . ?
OW26 OW28 OW28 72(3) . 3_767 ?
OW27 OW28 OW28 137(4) . 3_767 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        58.93
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.103

#===END
_database_code_depnum_ccdc_archive 'CCDC 1023861'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_(H2terpy)3(H8L)1.5.20.5H2O

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H101 N9 O56.50 P9'
_chemical_formula_weight         2059.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   16.001(1)
_cell_length_b                   16.367(1)
_cell_length_c                   17.493(1)
_cell_angle_alpha                99.447(6)
_cell_angle_beta                 92.632(5)
_cell_angle_gamma                103.483(5)
_cell_volume                     4377.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    6369
_cell_measurement_theta_min      4.17
_cell_measurement_theta_max      58.93

_exptl_crystal_description       prismatic
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2150
_exptl_absorpt_coefficient_mu    2.676
_exptl_absorpt_correction_T_min  0.68515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41 (release 13-09-2010 CrysAlis171 .NET)
(compiled Sep 13 2010,14:28:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measurement_method       'omega scan'
_diffrn_standards_number         0
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23789
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.48
_diffrn_reflns_theta_max         58.93
_reflns_number_total             11899
_reflns_number_gt                6005
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_solution    'SIR2004 (Burla, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01β (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11899
_refine_ls_number_parameters     1306
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1875
_refine_ls_R_factor_gt           0.1164
_refine_ls_wR_factor_ref         0.3716
_refine_ls_wR_factor_gt          0.2995
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.141
_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
N1 N 0.9753(5) -0.1716(5) 0.7741(5) 0.070(2) Uani 1 1 d . . .
H1 H 1.0005 -0.1184 0.7777 0.085 Uiso 1 1 calc R . .
C1 C 0.9028(8) -0.2043(7) 0.7280(7) 0.090(4) Uani 1 1 d . . .
H1A H 0.8797 -0.1683 0.7020 0.050 Uiso 1 1 calc R . .
C2 C 0.8609(9) -0.2889(9) 0.7171(9) 0.119(5) Uani 1 1 d . . .
H2 H 0.8106 -0.3119 0.6842 0.050 Uiso 1 1 calc R . .
C3 C 0.8984(11) -0.3371(12) 0.7582(9) 0.136(5) Uani 1 1 d U . .
H3 H 0.8741 -0.3956 0.7507 0.050 Uiso 1 1 calc R . .
C4 C 0.9707(10) -0.3035(10) 0.8104(9) 0.118(5) Uani 1 1 d U . .
H4 H 0.9913 -0.3371 0.8410 0.050 Uiso 1 1 calc R . .
C5 C 1.0103(8) -0.2201(7) 0.8153(7) 0.080(3) Uani 1 1 d . . .
N2 N 1.1179(5) -0.0943(5) 0.8662(4) 0.062(2) Uani 1 1 d . . .
C6 C 1.0888(7) -0.1779(7) 0.8665(6) 0.073(3) Uani 1 1 d . . .
C7 C 1.1306(9) -0.2197(8) 0.9127(6) 0.091(4) Uani 1 1 d . . .
H7 H 1.1098 -0.2778 0.9121 0.050 Uiso 1 1 calc R . .
C8 C 1.2027(9) -0.1742(9) 0.9593(7) 0.097(4) Uani 1 1 d . . .
H8 H 1.2312 -0.2016 0.9908 0.050 Uiso 1 1 calc R . .
C9 C 1.2337(8) -0.0883(8) 0.9599(6) 0.081(3) Uani 1 1 d . . .
H9 H 1.2835 -0.0571 0.9904 0.050 Uiso 1 1 calc R . .
C10 C 1.1878(6) -0.0498(7) 0.9133(5) 0.058(2) Uani 1 1 d . . .
N3 N 1.1685(5) 0.0723(5) 0.8589(4) 0.061(2) Uani 1 1 d . . .
H3A H 1.1260 0.0369 0.8303 0.073 Uiso 1 1 calc R . .
C11 C 1.2155(6) 0.0426(6) 0.9099(5) 0.055(2) Uani 1 1 d . . .
C12 C 1.2822(6) 0.0973(7) 0.9561(5) 0.064(3) Uani 1 1 d . . .
C13 C 1.2999(6) 0.1845(8) 0.9486(6) 0.076(3) Uani 1 1 d . . .
H13 H 1.3458 0.2237 0.9788 0.050 Uiso 1 1 calc R . .
C14 C 1.2502(6) 0.2110(7) 0.8975(6) 0.067(3) Uani 1 1 d . . .
H14 H 1.2607 0.2686 0.8941 0.050 Uiso 1 1 calc R . .
C15 C 1.1855(6) 0.1533(6) 0.8518(5) 0.064(3) Uani 1 1 d . . .
H15 H 1.1528 0.1707 0.8151 0.050 Uiso 1 1 calc R . .
N4 N 1.2014(7) -0.2329(7) 0.7110(4) 0.095(3) Uani 1 1 d . . .
C16 C 1.1807(15) -0.3038(16) 0.6967(12) 0.061(5) Uani 0.50 1 d PU . .
C17 C 1.2113(17) -0.3529(16) 0.7440(14) 0.081(6) Uani 0.50 1 d PU . .
C18 C 1.2815(17) -0.3194(17) 0.7921(14) 0.077(6) Uani 0.50 1 d PU . .
C19 C 1.3169(14) -0.2360(14) 0.8022(11) 0.063(5) Uani 0.50 1 d PU . .
C20 C 1.2850(12) -0.1820(15) 0.7586(10) 0.043(4) Uani 0.50 1 d PU . .
C21 C 1.3207(13) -0.0855(13) 0.7626(10) 0.048(5) Uani 0.50 1 d PU . .
C22 C 1.3919(14) -0.033(2) 0.8206(11) 0.055(5) Uani 0.50 1 d PU . .
C23 C 1.4114(19) 0.053(2) 0.8163(18) 0.085(10) Uani 0.50 1 d PU . .
C16' C 1.1401(13) -0.3258(13) 0.7090(10) 0.052(5) Uani 0.50 1 d PU . .
C17' C 1.1616(14) -0.3762(13) 0.7562(11) 0.063(5) Uani 0.50 1 d PU . .
C18' C 1.2357(14) -0.3393(14) 0.8096(12) 0.064(5) Uani 0.50 1 d PU . .
C19' C 1.2770(14) -0.2662(16) 0.8164(12) 0.062(5) Uani 0.50 1 d PU . .
C20' C 1.2533(14) -0.2136(13) 0.7656(11) 0.050(5) Uani 0.50 1 d PU . .
C21' C 1.2978(12) -0.1215(16) 0.7711(10) 0.046(5) Uani 0.50 1 d PU . .
C22' C 1.3704(13) -0.0757(15) 0.8227(10) 0.053(5) Uani 0.50 1 d PU . .
C23' C 1.4052(14) 0.018(2) 0.8266(12) 0.052(6) Uani 0.50 1 d PU . .
N5 N 1.2722(5) -0.0663(7) 0.7178(4) 0.074(3) Uani 1 1 d . . .
C24 C 1.3690(7) 0.0668(8) 0.7728(6) 0.082(4) Uani 1 1 d . . .
C25 C 1.3010(6) 0.0174(9) 0.7201(5) 0.072(3) Uani 1 1 d . . .
N6 N 1.1971(5) -0.0012(5) 0.6105(4) 0.062(2) Uani 1 1 d . . .
H6 H 1.1854 -0.0546 0.6132 0.074 Uiso 1 1 calc R . .
C26 C 1.2581(6) 0.0559(8) 0.6629(5) 0.069(3) Uani 1 1 d . . .
C27 C 1.2714(6) 0.1412(7) 0.6598(6) 0.071(3) Uani 1 1 d . . .
H27 H 1.3103 0.1808 0.6968 0.050 Uiso 1 1 calc R . .
C28 C 1.2293(6) 0.1692(7) 0.6041(6) 0.068(3) Uani 1 1 d . . .
H28 H 1.2395 0.2271 0.6021 0.050 Uiso 1 1 calc R . .
C29 C 1.1699(6) 0.1080(7) 0.5496(6) 0.071(3) Uani 1 1 d . . .
H29 H 1.1407 0.1249 0.5101 0.050 Uiso 1 1 calc R . .
C30 C 1.1555(6) 0.0259(7) 0.5547(6) 0.066(3) Uani 1 1 d . . .
H30 H 1.1156 -0.0140 0.5187 0.050 Uiso 1 1 calc R . .
N7 N 1.3137(5) -0.2060(6) 0.5292(5) 0.067(2) Uani 1 1 d . . .
H7A H 1.3116 -0.1584 0.5153 0.080 Uiso 1 1 calc R . .
C31 C 1.2549(7) -0.2744(8) 0.4987(7) 0.088(4) Uani 1 1 d . . .
H31 H 1.2127 -0.2688 0.4630 0.050 Uiso 1 1 calc R . .
C32 C 1.2507(8) -0.3534(10) 0.5152(8) 0.105(4) Uani 1 1 d . . .
H32 H 1.2064 -0.4008 0.4941 0.050 Uiso 0.59 1 calc PR . .
C33 C 1.3179(10) -0.3574(11) 0.5657(8) 0.119(5) Uani 1 1 d U . .
H33 H 1.3222 -0.4100 0.5766 0.050 Uiso 1 1 calc R . .
C34 C 1.3768(9) -0.2868(9) 0.5994(8) 0.104(4) Uani 1 1 d U . .
H34 H 1.4190 -0.2906 0.6361 0.050 Uiso 1 1 calc R . .
C35 C 1.3759(6) -0.2065(9) 0.5801(7) 0.084(3) Uani 1 1 d . . .
N8 N 1.4268(5) -0.0579(7) 0.5842(5) 0.076(3) Uani 1 1 d . . .
C36 C 1.4386(6) -0.1226(11) 0.6132(6) 0.091(4) Uani 1 1 d . . .
C37 C 1.5060(8) -0.1156(11) 0.6698(7) 0.104(5) Uani 1 1 d . . .
H37 H 1.5118 -0.1644 0.6881 0.050 Uiso 1 1 calc R . .
C38 C 1.5613(9) -0.0430(14) 0.6978(9) 0.121(6) Uani 1 1 d . . .
H38 H 1.6064 -0.0384 0.7349 0.050 Uiso 1 1 calc R . .
C39 C 1.5478(8) 0.0247(14) 0.6688(7) 0.123(7) Uani 1 1 d . . .
H39 H 1.5845 0.0784 0.6859 0.050 Uiso 1 1 calc R . .
C40 C 1.4800(7) 0.0147(11) 0.6142(7) 0.095(4) Uani 1 1 d . . .
N9 N 1.4008(6) 0.0698(7) 0.5222(5) 0.077(3) Uani 1 1 d . . .
H9A H 1.3729 0.0175 0.5069 0.050 Uiso 1 1 calc R . .
C41 C 1.4644(7) 0.0865(9) 0.5798(6) 0.086(4) Uani 1 1 d . . .
C42 C 1.5099(9) 0.1712(11) 0.6040(8) 0.108(5) Uani 1 1 d . . .
H42 H 1.5541 0.1853 0.6439 0.050 Uiso 1 1 calc R . .
C43 C 1.4902(9) 0.2321(11) 0.5699(8) 0.111(5) Uani 1 1 d . . .
H43 H 1.5214 0.2884 0.5860 0.050 Uiso 1 1 calc R . .
C44 C 1.4239(9) 0.2130(8) 0.5107(7) 0.096(4) Uani 1 1 d . . .
H44 H 1.4099 0.2553 0.4866 0.050 Uiso 1 1 calc R . .
C45 C 1.3789(8) 0.1268(8) 0.4888(7) 0.086(4) Uani 1 1 d . . .
H45 H 1.3334 0.1111 0.4501 0.050 Uiso 1 1 calc R . .
C46 C 0.9550(6) 0.1860(6) 0.7231(5) 0.052(2) Uani 1 1 d . . .
H46 H 0.9081 0.1660 0.7547 0.050 Uiso 1 1 calc R . .
O1 O 1.0105(3) 0.1256(3) 0.7111(3) 0.0495(14) Uani 1 1 d . . .
P1 P 0.97465(15) 0.02524(15) 0.70315(13) 0.0526(6) Uani 1 1 d . . .
O3 O 0.8845(4) 0.0039(4) 0.7277(3) 0.0631(17) Uani 1 1 d . . .
O2 O 1.0385(4) -0.0062(4) 0.7488(3) 0.0604(16) Uani 1 1 d . . .
O4 O 0.9773(4) -0.0061(4) 0.6143(3) 0.0578(16) Uani 1 1 d . . .
C47 C 0.9192(5) 0.2005(6) 0.6448(4) 0.049(2) Uani 1 1 d . . .
H47 H 0.8872 0.2449 0.6549 0.050 Uiso 1 1 calc R . .
O5 O 0.8616(3) 0.1239(3) 0.6011(3) 0.0498(14) Uani 1 1 d . . .
P2 P 0.76202(15) 0.09316(17) 0.61762(15) 0.0623(7) Uani 1 1 d . . .
O6 O 0.7094(4) 0.0771(4) 0.5414(4) 0.0681(18) Uani 1 1 d . . .
O7 O 0.7417(4) 0.1570(4) 0.6798(4) 0.076(2) Uani 1 1 d . . .
O8 O 0.7557(4) 0.0045(4) 0.6424(4) 0.0743(19) Uani 1 1 d . . .
C48 C 0.9892(5) 0.2289(5) 0.5945(4) 0.0434(19) Uani 1 1 d . . .
H48 H 1.0178 0.1828 0.5783 0.050 Uiso 1 1 calc R . .
O9 O 0.9487(4) 0.2510(3) 0.5266(3) 0.0524(15) Uani 1 1 d . . .
P3 P 0.95846(18) 0.21276(16) 0.43952(13) 0.0629(7) Uani 1 1 d . . .
O10 O 0.9933(5) 0.2955(4) 0.4042(3) 0.081(2) Uani 1 1 d . . .
O11 O 0.8711(5) 0.1699(4) 0.4000(4) 0.082(2) Uani 1 1 d . . .
O12 O 1.0228(4) 0.1584(4) 0.4377(3) 0.0689(18) Uani 1 1 d . . .
C49 C 1.0538(5) 0.3076(5) 0.6352(4) 0.046(2) Uani 1 1 d . . .
H49 H 1.0273 0.3562 0.6396 0.050 Uiso 1 1 calc R . .
O13 O 1.1277(3) 0.3242(3) 0.5904(3) 0.0478(14) Uani 1 1 d . . .
P4 P 1.15851(17) 0.40796(18) 0.55300(16) 0.0658(8) Uani 1 1 d . . .
O14 O 1.0907(5) 0.4129(5) 0.4960(4) 0.101(3) Uani 1 1 d . . .
O15 O 1.1734(7) 0.4835(5) 0.6140(5) 0.116(3) Uani 1 1 d . . .
O16 O 1.2403(5) 0.3956(6) 0.5150(5) 0.106(3) Uani 1 1 d . . .
C50 C 1.0873(5) 0.2999(5) 0.7164(4) 0.043(2) Uani 1 1 d . . .
H50 H 1.1236 0.2590 0.7116 0.050 Uiso 1 1 calc R . .
O17 O 1.1378(4) 0.3818(4) 0.7557(3) 0.0545(15) Uani 1 1 d . . .
P5 P 1.23912(17) 0.40509(17) 0.77852(16) 0.0669(8) Uani 1 1 d . . .
O18 O 1.2774(4) 0.4762(4) 0.7372(4) 0.079(2) Uani 1 1 d . . .
O19 O 1.2510(5) 0.4301(6) 0.8679(4) 0.101(3) Uani 1 1 d . . .
O20 O 1.2708(5) 0.3258(4) 0.7542(4) 0.083(2) Uani 1 1 d . . .
C51 C 1.0127(6) 0.2693(6) 0.7635(5) 0.053(2) Uani 1 1 d . . .
H51 H 0.9788 0.3123 0.7710 0.050 Uiso 1 1 calc R . .
O21 O 1.0469(4) 0.2610(4) 0.8372(3) 0.0630(17) Uani 1 1 d . . .
P6 P 0.9913(3) 0.2724(3) 0.91165(18) 0.1135(14) Uani 1 1 d . . .
O22 O 0.9778(11) 0.3546(9) 0.9264(6) 0.200(7) Uani 1 1 d . . .
O23 O 1.0460(8) 0.2505(8) 0.9739(4) 0.147(4) Uani 1 1 d . . .
O24 O 0.9059(7) 0.2075(12) 0.8912(6) 0.227(9) Uani 1 1 d . . .
C52 C 0.5271(8) 0.4203(8) 1.0004(7) 0.092(4) Uani 1 1 d . . .
H52 H 0.5902 0.4384 1.0063 0.050 Uiso 1 1 calc R . .
O25 O 0.5005(5) 0.3289(5) 0.9921(5) 0.099(3) Uani 1 1 d . . .
P7 P 0.5659(3) 0.2667(3) 0.9918(3) 0.146(2) Uani 1 1 d . . .
O26 O 0.6528(7) 0.3117(8) 1.0118(8) 0.171(5) Uani 1 1 d . . .
O27 O 0.5296(13) 0.2053(10) 1.0596(14) 0.276(11) Uani 1 1 d . . .
O28 O 0.5393(10) 0.2020(8) 0.9205(10) 0.241(9) Uani 1 1 d . . .
C53 C 0.4924(8) 0.4454(7) 0.9236(6) 0.083(3) Uani 1 1 d . . .
H53 H 0.4305 0.4190 0.9129 0.050 Uiso 1 1 calc R . .
O29 O 0.5373(5) 0.4121(5) 0.8615(4) 0.099(3) Uani 1 1 d . . .
P8 P 0.4970(2) 0.3462(2) 0.78525(19) 0.0915(11) Uani 1 1 d . . .
O30 O 0.4944(12) 0.3908(11) 0.7197(8) 0.227(7) Uani 1 1 d . . .
O31 O 0.5525(8) 0.2902(11) 0.7728(8) 0.243(9) Uani 1 1 d . . .
O32 O 0.4028(6) 0.2988(6) 0.7980(6) 0.121(3) Uani 1 1 d . . .
C54 C 0.5072(12) 0.5394(8) 0.9309(7) 0.111(5) Uani 1 1 d . . .
H54 H 0.5683 0.5665 0.9286 0.050 Uiso 1 1 calc R . .
O33 O 0.5521(8) 0.4437(9) 1.1390(7) 0.164(5) Uani 1 1 d . . .
P9 P 0.5179(4) 0.3933(4) 1.2078(4) 0.1561(19) Uani 1 1 d . . .
O34 O 0.4559(10) 0.4357(11) 1.2522(9) 0.213(7) Uani 1 1 d . . .
O35 O 0.5953(7) 0.4007(8) 1.2617(8) 0.175(5) Uani 1 1 d . . .
O36 O 0.4713(11) 0.3002(11) 1.1756(9) 0.252(9) Uani 1 1 d . . .
OW1 O 1.0534(8) 0.5281(8) 0.4181(6) 0.158(5) Uani 1 1 d . . .
OW2 O 1.2249(9) 0.2356(7) 0.4247(7) 0.170(5) Uani 1 1 d . . .
OW3 O 0.9333(11) 0.4213(9) 1.0656(8) 0.196(6) Uani 1 1 d . . .
OW4 O 1.4043(8) 0.4204(10) 0.5824(8) 0.196(6) Uani 1 1 d . . .
OW5 O 1.3079(10) 0.4578(13) 0.3939(9) 0.233(7) Uani 1 1 d . . .
OW6 O 1.1030(10) 0.5785(10) 0.2886(8) 0.200(6) Uani 1 1 d . . .
OW7 O 1.0129(12) 0.0494(17) 1.0004(14) 0.175(16) Uani 0.50 1 d P . .
OW8 O 0.900(4) -0.064(2) 0.936(3) 0.26(4) Uani 0.50 1 d P . .
OW9 O 0.888(2) 0.899(4) 0.931(2) 0.24(3) Uani 0.50 1 d P . .
OW10 O 0.7337(11) 0.3172(9) 0.7218(10) 0.215(7) Uani 1 1 d . . .
OW11 O 0.7286(18) 0.825(2) 0.8328(11) 0.171(11) Uani 0.50 1 d P . .
OW12 O 1.2175(11) 0.5495(10) 0.9468(10) 0.226(7) Uani 1 1 d . . .
OW13 O 0.7109(13) 0.5901(14) 0.9092(10) 0.043(6) Uani 0.25 1 d P . .
OW14 O 1.2359(13) 0.4758(13) 1.1108(11) 0.042(5) Uani 0.25 1 d P . .
OW15 O 0.4492(17) 0.0390(11) 1.0404(12) 0.299(13) Uani 1 1 d . . .
OW16 O 0.2935(16) 0.4404(18) 1.1651(12) 0.070(8) Uani 0.25 1 d P . .
OW17 O 1.1669(10) 0.368(2) 1.0583(8) 0.343(16) Uani 1 1 d . . .
OW18 O 0.3724(13) -0.051(3) 1.1160(13) 0.40(3) Uani 0.80 1 d P . .
OW19 O 0.6502(15) 0.6077(15) 0.8675(13) 0.056(6) Uani 0.25 1 d P . .
OW20 O 0.7673(13) 0.3274(12) 0.8901(10) 0.263(9) Uani 1 1 d . . .
OW21 O 1.0541(19) 0.5202(15) 1.1408(10) 0.312(12) Uani 1 1 d . . .
OW22 O 0.7578(18) 0.159(2) 0.8334(9) 0.320(18) Uani 0.80 1 d P . .
OW23 O 1.2255(19) 0.3016(18) 1.1100(16) 0.199(13) Uani 0.50 1 d P . .
OW24 O 1.3498(17) 0.2405(19) 0.3264(10) 0.331(14) Uani 1 1 d . . .
OW25 O 0.838(3) 0.813(2) 0.901(2) 0.28(3) Uani 0.50 1 d P . .
OW26 O 1.480(2) 0.4069(19) 0.435(4) 0.36(3) Uani 0.50 1 d P . .
OW27 O 0.952(5) 0.050(3) 0.945(3) 0.37(5) Uani 0.50 1 d P . .
OW29 O 0.667(3) 0.395(4) 0.654(2) 0.34(3) Uani 0.50 1 d P . .
OW30 O 0.805(4) 0.935(3) 0.859(3) 0.28(3) Uani 0.50 1 d P . .
H16 H 1.1297 -0.3362 0.6593 0.050 Uiso 0.50 1 d P . .
H17 H 1.1718 -0.4154 0.7456 0.050 Uiso 0.50 1 d P . .
H18 H 1.2881 -0.3529 0.8295 0.050 Uiso 0.50 1 d P . .
H19 H 1.3580 -0.2236 0.8373 0.050 Uiso 0.50 1 d P . .
H22 H 1.4165 -0.0593 0.8572 0.050 Uiso 0.50 1 d P . .
H23 H 1.4552 0.0653 0.8585 0.050 Uiso 0.50 1 d P . .
H24 H 1.3880 0.1271 0.7749 0.050 Uiso 0.50 1 d P . .
H16' H 1.0987 -0.3413 0.6716 0.050 Uiso 0.50 1 d P . .
H17' H 1.1339 -0.4298 0.7530 0.050 Uiso 0.50 1 d P . .
H18' H 1.2626 -0.3721 0.8362 0.050 Uiso 0.50 1 d P . .
H19' H 1.3319 -0.2464 0.8466 0.050 Uiso 0.50 1 d P . .
H22' H 1.4031 -0.0924 0.8562 0.050 Uiso 0.50 1 d P . .
H23' H 1.4513 0.0483 0.8586 0.050 Uiso 0.50 1 d P . .
H24' H 1.3904 0.1269 0.7774 0.050 Uiso 0.50 1 d P . .
H4A H 1.1738 -0.2042 0.6866 0.050 Uiso 1 1 d . . .


_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
N1 C1 1.329(13) . ?
N1 C5 1.349(12) . ?
C1 C2 1.368(15) . ?
C2 C3 1.366(19) . ?
C3 C4 1.384(19) . ?
C4 C5 1.351(17) . ?
C5 C6 1.465(14) . ?
N2 C6 1.340(12) . ?
N2 C10 1.340(11) . ?
C6 C7 1.384(14) . ?
C7 C8 1.365(16) . ?
C8 C9 1.375(16) . ?
C9 C10 1.389(13) . ?
C10 C11 1.486(13) . ?
N3 C15 1.317(11) . ?
N3 C11 1.360(11) . ?
C11 C12 1.352(12) . ?
C12 C13 1.418(14) . ?
C13 C14 1.357(13) . ?
C14 C15 1.352(13) . ?
N4 C16 1.11(2) . ?
N4 C20' 1.187(19) . ?
N4 C20 1.53(2) . ?
N4 C16' 1.60(2) . ?
C16 C16' 0.73(2) . ?
C16 C17 1.39(3) . ?
C16 C17' 1.69(3) . ?
C16 C20' 1.86(3) . ?
C17 C17' 0.85(2) . ?
C17 C18' 1.16(3) . ?
C17 C18 1.32(3) . ?
C17 C16' 1.46(3) . ?
C17 C19' 1.82(3) . ?
C18 C18' 0.82(3) . ?
C18 C19' 0.92(3) . ?
C18 C19 1.33(3) . ?
C18 C17' 1.95(3) . ?
C18 C20' 2.01(3) . ?
C19 C19' 0.79(2) . ?
C19 C20' 1.33(3) . ?
C19 C20 1.42(3) . ?
C19 C18' 1.90(3) . ?
C20 C20' 0.67(2) . ?
C20 C21' 0.95(2) . ?
C20 C21 1.54(3) . ?
C20 C19' 1.82(3) . ?
C21 C21' 0.66(2) . ?
C21 N5 1.205(19) . ?
C21 C22' 1.25(2) . ?
C21 C22 1.49(3) . ?
C21 C25 2.03(2) . ?
C21 C23' 2.03(4) . ?
C22 C22' 0.71(3) . ?
C22 C23' 0.80(3) . ?
C22 C23 1.38(4) . ?
C22 C21' 1.89(4) . ?
C22 C24 2.05(3) . ?
C23 C23' 0.61(3) . ?
C23 C24 1.08(3) . ?
C16' C17' 1.34(3) . ?
C17' C18' 1.42(3) . ?
C18' C19' 1.21(3) . ?
C19' C20' 1.43(3) . ?
C20' C21' 1.50(3) . ?
C21' C22' 1.41(3) . ?
C21' N5 1.50(2) . ?
C22' C23' 1.49(3) . ?
C23' C24 1.51(3) . ?
N5 C25 1.333(14) . ?
C24 C25 1.393(14) . ?
C25 C26 1.489(15) . ?
N6 C30 1.346(12) . ?
N6 C26 1.371(11) . ?
C26 C27 1.372(15) . ?
C27 C28 1.358(14) . ?
C28 C29 1.406(13) . ?
C29 C30 1.328(13) . ?
N7 C31 1.300(13) . ?
N7 C35 1.306(12) . ?
C31 C32 1.358(16) . ?
C32 C33 1.381(18) . ?
C33 C34 1.337(17) . ?
C34 C35 1.413(17) . ?
C35 C36 1.507(17) . ?
N8 C36 1.293(16) . ?
N8 C40 1.302(15) . ?
C36 C37 1.401(16) . ?
C37 C38 1.31(2) . ?
C38 C39 1.35(2) . ?
C39 C40 1.373(17) . ?
C40 C41 1.470(18) . ?
N9 C45 1.284(15) . ?
N9 C41 1.346(14) . ?
C41 C42 1.394(17) . ?
C42 C43 1.33(2) . ?
C43 C44 1.392(18) . ?
C44 C45 1.408(15) . ?
C46 O1 1.472(10) . ?
C46 C51 1.499(11) . ?
C46 C47 1.535(11) . ?
O1 P1 1.590(6) . ?
P1 O2 1.500(6) . ?
P1 O3 1.503(6) . ?
P1 O4 1.560(6) . ?
C47 O5 1.446(9) . ?
C47 C48 1.491(11) . ?
O5 P2 1.609(5) . ?
P2 O7 1.482(7) . ?
P2 O6 1.495(6) . ?
P2 O8 1.564(7) . ?
C48 O9 1.463(9) . ?
C48 C49 1.499(11) . ?
O9 P3 1.579(6) . ?
P3 O11 1.489(7) . ?
P3 O12 1.507(7) . ?
P3 O10 1.574(7) . ?
C49 O13 1.445(9) . ?
C49 C50 1.530(10) . ?
O13 P4 1.601(6) . ?
P4 O15 1.459(8) . ?
P4 O14 1.464(7) . ?
P4 O16 1.534(8) . ?
C50 O17 1.436(9) . ?
C50 C51 1.517(11) . ?
O17 P5 1.593(6) . ?
P5 O18 1.495(7) . ?
P5 O20 1.507(7) . ?
P5 O19 1.541(7) . ?
C51 O21 1.418(9) . ?
O21 P6 1.620(7) . ?
P6 O22 1.397(11) . ?
P6 O23 1.505(9) . ?
P6 O24 1.510(11) . ?
C52 O25 1.437(14) . ?
C52 C54 1.467(17) 2_667 ?
C52 C53 1.581(16) . ?
O25 P7 1.620(9) . ?
P7 O26 1.411(11) . ?
P7 O28 1.471(12) . ?
P7 O27 1.71(2) . ?
C53 O29 1.431(12) . ?
C53 C54 1.483(16) . ?
O29 P8 1.576(8) . ?
P8 O31 1.417(12) . ?
P8 O30 1.460(14) . ?
P8 O32 1.571(10) . ?
C54 C52 1.467(17) 2_667 ?
C54 O33 1.612(18) 2_667 ?
O33 C54 1.612(18) 2_667 ?
O33 P9 1.614(12) . ?
P9 O35 1.490(11) . ?
P9 O34 1.512(13) . ?
P9 O36 1.532(14) . ?
OW7 OW27 1.35(7) . ?
OW7 OW7 1.57(6) 2_757 ?
OW7 OW8 1.69(8) 2_757 ?
OW8 OW9 0.58(8) 1_545 ?
OW8 OW7 1.69(8) 2_757 ?
OW9 OW8 0.58(8) 1_565 ?
OW9 OW25 1.44(6) . ?
OW13 OW19 1.30(3) . ?
OW13 OW16 1.31(3) 2_667 ?
OW13 OW14 1.53(3) 2_767 ?
OW14 OW13 1.53(3) 2_767 ?
OW14 OW16 1.56(3) 1_655 ?
OW16 OW13 1.31(3) 2_667 ?
OW16 OW19 1.41(3) 2_667 ?
OW16 OW14 1.56(3) 1_455 ?
OW19 OW16 1.41(3) 2_667 ?

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
C1 N1 C5 121.3(9) . . ?
N1 C1 C2 122.7(11) . . ?
C1 C2 C3 115.0(14) . . ?
C2 C3 C4 123.5(18) . . ?
C5 C4 C3 117.7(16) . . ?
C4 C5 N1 119.7(12) . . ?
C4 C5 C6 122.8(12) . . ?
N1 C5 C6 117.5(9) . . ?
C6 N2 C10 119.1(8) . . ?
N2 C6 C7 121.4(10) . . ?
N2 C6 C5 115.0(9) . . ?
C7 C6 C5 123.5(11) . . ?
C8 C7 C6 119.0(11) . . ?
C7 C8 C9 120.5(11) . . ?
C8 C9 C10 117.7(11) . . ?
N2 C10 C9 122.2(10) . . ?
N2 C10 C11 115.8(8) . . ?
C9 C10 C11 122.0(9) . . ?
C15 N3 C11 122.6(8) . . ?
C12 C11 N3 119.8(9) . . ?
C12 C11 C10 123.4(8) . . ?
N3 C11 C10 116.8(8) . . ?
C11 C12 C13 117.5(9) . . ?
C14 C13 C12 120.4(9) . . ?
C15 C14 C13 119.6(10) . . ?
N3 C15 C14 120.2(9) . . ?
C16 N4 C20' 108.2(17) . . ?
C16 N4 C20 124.9(16) . . ?
C20' N4 C20 24.5(11) . . ?
C16 N4 C16' 23.3(13) . . ?
C20' N4 C16' 110.9(14) . . ?
C20 N4 C16' 133.8(12) . . ?
C16' C16 N4 119(3) . . ?
C16' C16 C17 80(3) . . ?
N4 C16 C17 120(2) . . ?
C16' C16 C17' 50(2) . . ?
N4 C16 C17' 129.9(18) . . ?
C17 C16 C17' 30.2(11) . . ?
C16' C16 C20' 119(3) . . ?
N4 C16 C20' 37.3(10) . . ?
C17 C16 C20' 83.0(16) . . ?
C17' C16 C20' 98.8(14) . . ?
C17' C17 C18' 88(3) . . ?
C17' C17 C18 127(3) . . ?
C18' C17 C18 38.1(14) . . ?
C17' C17 C16 95(3) . . ?
C18' C17 C16 132(2) . . ?
C18 C17 C16 120(2) . . ?
C17' C17 C16' 65(2) . . ?
C18' C17 C16' 127(2) . . ?
C18 C17 C16' 139(2) . . ?
C16 C17 C16' 29.4(11) . . ?
C17' C17 C19' 116(3) . . ?
C18' C17 C19' 40.8(15) . . ?
C18 C17 C19' 29.1(13) . . ?
C16 C17 C19' 98.2(18) . . ?
C16' C17 C19' 110.5(17) . . ?
C18' C18 C19' 87(3) . . ?
C18' C18 C17 60(2) . . ?
C19' C18 C17 107(3) . . ?
C18' C18 C19 123(3) . . ?
C19' C18 C19 35.6(18) . . ?
C17 C18 C19 120(2) . . ?
C18' C18 C17' 40(2) . . ?
C19' C18 C17' 102(3) . . ?
C17 C18 C17' 20.5(13) . . ?
C19 C18 C17' 126(2) . . ?
C18' C18 C20' 98(3) . . ?
C19' C18 C20' 40.2(19) . . ?
C17 C18 C20' 79.1(17) . . ?
C19 C18 C20' 41.1(13) . . ?
C17' C18 C20' 85.9(13) . . ?
C19' C19 C18 43(2) . . ?
C19' C19 C20' 80(3) . . ?
C18 C19 C20' 98(2) . . ?
C19' C19 C20 108(3) . . ?
C18 C19 C20 122(2) . . ?
C20' C19 C20 27.7(10) . . ?
C19' C19 C18' 22(2) . . ?
C18 C19 C18' 21.4(13) . . ?
C20' C19 C18' 87.4(16) . . ?
C20 C19 C18' 114.7(17) . . ?
C20' C20 C21' 135(4) . . ?
C20' C20 C19 69(3) . . ?
C21' C20 C19 126(2) . . ?
C20' C20 N4 48(2) . . ?
C21' C20 N4 121(2) . . ?
C19 C20 N4 109.1(18) . . ?
C20' C20 C21 148(3) . . ?
C21' C20 C21 14.2(15) . . ?
C19 C20 C21 127.5(17) . . ?
N4 C20 C21 123.2(14) . . ?
C20' C20 C19' 45(3) . . ?
C21' C20 C19' 134(2) . . ?
C19 C20 C19' 24.3(10) . . ?
N4 C20 C19' 89.4(14) . . ?
C21 C20 C19' 142.4(15) . . ?
C21' C21 N5 104(3) . . ?
C21' C21 C22' 90(3) . . ?
N5 C21 C22' 157(2) . . ?
C21' C21 C22 118(3) . . ?
N5 C21 C22 132(2) . . ?
C22' C21 C22 28.4(12) . . ?
C21' C21 C20 21(2) . . ?
N5 C21 C20 104.5(15) . . ?
C22' C21 C20 94.8(19) . . ?
C22 C21 C20 123(2) . . ?
C21' C21 C25 139(3) . . ?
N5 C21 C25 39.1(9) . . ?
C22' C21 C25 120.5(18) . . ?
C22 C21 C25 93.3(16) . . ?
C20 C21 C25 143.6(13) . . ?
C21' C21 C23' 133(3) . . ?
N5 C21 C23' 112.6(17) . . ?
C22' C21 C23' 47.1(14) . . ?
C22 C21 C23' 19.4(11) . . ?
C20 C21 C23' 141.9(16) . . ?
C25 C21 C23' 73.9(11) . . ?
C22' C22 C23' 163(4) . . ?
C22' C22 C23 165(3) . . ?
C23' C22 C23 11(3) . . ?
C22' C22 C21 57(3) . . ?
C23' C22 C21 122(3) . . ?
C23 C22 C21 113(2) . . ?
C22' C22 C21' 40(2) . . ?
C23' C22 C21' 137(3) . . ?
C23 C22 C21' 129.3(19) . . ?
C21 C22 C21' 18.0(10) . . ?
C22' C22 C24 139(3) . . ?
C23' C22 C24 39(2) . . ?
C23 C22 C24 29.3(13) . . ?
C21 C22 C24 84.1(13) . . ?
C21' C22 C24 100.1(11) . . ?
C23' C23 C24 123(5) . . ?
C23' C23 C22 14(3) . . ?
C24 C23 C22 112(3) . . ?
C16 C16' C17' 105(3) . . ?
C16 C16' C17 70(3) . . ?
C17' C16' C17 35.1(12) . . ?
C16 C16' N4 37(2) . . ?
C17' C16' N4 119.5(16) . . ?
C17 C16' N4 90.4(15) . . ?
C17 C17' C16' 80(3) . . ?
C17 C17' C18' 55(2) . . ?
C16' C17' C18' 116.2(19) . . ?
C17 C17' C16 55(2) . . ?
C16' C17' C16 24.6(10) . . ?
C18' C17' C16 97.1(17) . . ?
C17 C17' C18 33(2) . . ?
C16' C17' C18 102.8(17) . . ?
C18' C17' C18 21.9(11) . . ?
C16 C17' C18 80.2(14) . . ?
C18 C18' C17 81(3) . . ?
C18 C18' C19' 50(2) . . ?
C17 C18' C19' 100(2) . . ?
C18 C18' C17' 118(3) . . ?
C17 C18' C17' 36.8(14) . . ?
C19' C18' C17' 124(2) . . ?
C18 C18' C19 36(2) . . ?
C17 C18' C19 93.5(19) . . ?
C19' C18' C19 14.0(14) . . ?
C17' C18' C19 123.6(17) . . ?
C19 C19' C18 101(3) . . ?
C19 C19' C18' 144(3) . . ?
C18 C19' C18' 43(2) . . ?
C19 C19' C20' 67(2) . . ?
C18 C19' C20' 115(3) . . ?
C18' C19' C20' 119(2) . . ?
C19 C19' C17 117(3) . . ?
C18 C19' C17 44(2) . . ?
C18' C19' C17 39.0(13) . . ?
C20' C19' C17 83.5(15) . . ?
C19 C19' C20 48(2) . . ?
C18 C19' C20 118(3) . . ?
C18' C19' C20 135.4(19) . . ?
C20' C19' C20 19.2(9) . . ?
C17 C19' C20 97.3(14) . . ?
C20 C20' N4 108(3) . . ?
C20 C20' C19 84(3) . . ?
N4 C20' C19 145.0(19) . . ?
C20 C20' C19' 116(3) . . ?
N4 C20' C19' 129(2) . . ?
C19 C20' C19' 32.9(11) . . ?
C20 C20' C21' 27(2) . . ?
N4 C20' C21' 107.7(17) . . ?
C19 C20' C21' 97.0(18) . . ?
C19' C20' C21' 123.2(18) . . ?
C20 C20' C16 130(3) . . ?
N4 C20' C16 34.5(10) . . ?
C19 C20' C16 113.5(17) . . ?
C19' C20' C16 94.9(16) . . ?
C21' C20' C16 140.5(16) . . ?
C20 C20' C18 119(3) . . ?
N4 C20' C18 109.2(15) . . ?
C19 C20' C18 41.0(13) . . ?
C19' C20' C18 24.6(11) . . ?
C21' C20' C18 137.8(16) . . ?
C16 C20' C18 74.8(12) . . ?
C21 C21' C20 145(4) . . ?
C21 C21' C22' 62(3) . . ?
C20 C21' C22' 120(2) . . ?
C21 C21' C20' 162(3) . . ?
C20 C21' C20' 18.4(15) . . ?
C22' C21' C20' 125.9(19) . . ?
C21 C21' N5 51(2) . . ?
C20 C21' N5 124(2) . . ?
C22' C21' N5 111(2) . . ?
C20' C21' N5 122.9(15) . . ?
C21 C21' C22 44(3) . . ?
C20 C21' C22 136(2) . . ?
C22' C21' C22 18.7(11) . . ?
C20' C21' C22 144.4(17) . . ?
N5 C21' C22 92.5(15) . . ?
C22 C22' C21 94(3) . . ?
C22 C22' C21' 122(3) . . ?
C21 C22' C21' 27.8(11) . . ?
C22 C22' C23' 9(2) . . ?
C21 C22' C23' 94.9(19) . . ?
C21' C22' C23' 120.8(19) . . ?
C23 C23' C22 155(6) . . ?
C23 C23' C22' 158(5) . . ?
C22 C23' C22' 8(2) . . ?
C23 C23' C24 37(4) . . ?
C22 C23' C24 122(3) . . ?
C22' C23' C24 122.1(18) . . ?
C23 C23' C21 120(5) . . ?
C22 C23' C21 38(2) . . ?
C22' C23' C21 38.0(11) . . ?
C24 C23' C21 84.3(12) . . ?
C21 N5 C25 106.2(13) . . ?
C21 N5 C21' 25.2(10) . . ?
C25 N5 C21' 129.2(12) . . ?
C23 C24 C25 134(2) . . ?
C23 C24 C23' 19.9(19) . . ?
C25 C24 C23' 114.4(15) . . ?
C23 C24 C22 38.6(17) . . ?
C25 C24 C22 95.4(11) . . ?
C23' C24 C22 19.2(10) . . ?
N5 C25 C24 121.8(11) . . ?
N5 C25 C26 117.1(9) . . ?
C24 C25 C26 121.1(12) . . ?
N5 C25 C21 34.8(7) . . ?
C24 C25 C21 87.2(9) . . ?
C26 C25 C21 151.4(10) . . ?
C30 N6 C26 120.3(9) . . ?
C27 C26 N6 118.3(10) . . ?
C27 C26 C25 126.8(10) . . ?
N6 C26 C25 114.9(10) . . ?
C28 C27 C26 121.8(9) . . ?
C27 C28 C29 117.9(10) . . ?
C30 C29 C28 119.8(10) . . ?
C29 C30 N6 121.9(9) . . ?
C31 N7 C35 122.7(11) . . ?
N7 C31 C32 124.8(11) . . ?
C31 C32 C33 114.1(14) . . ?
C34 C33 C32 121.2(16) . . ?
C33 C34 C35 121.0(15) . . ?
N7 C35 C34 115.9(12) . . ?
N7 C35 C36 117.8(11) . . ?
C34 C35 C36 126.3(12) . . ?
C36 N8 C40 114.8(11) . . ?
N8 C36 C37 122.5(14) . . ?
N8 C36 C35 115.1(10) . . ?
C37 C36 C35 122.4(15) . . ?
C38 C37 C36 122.4(17) . . ?
C37 C38 C39 115.0(16) . . ?
C38 C39 C40 120.3(18) . . ?
N8 C40 C39 124.8(17) . . ?
N8 C40 C41 113.1(11) . . ?
C39 C40 C41 122.0(16) . . ?
C45 N9 C41 124.4(12) . . ?
N9 C41 C42 117.6(15) . . ?
N9 C41 C40 118.1(11) . . ?
C42 C41 C40 124.3(13) . . ?
C43 C42 C41 119.9(15) . . ?
C42 C43 C44 121.2(14) . . ?
C43 C44 C45 116.9(15) . . ?
N9 C45 C44 119.9(13) . . ?
O1 C46 C51 105.9(7) . . ?
O1 C46 C47 110.8(6) . . ?
C51 C46 C47 107.4(7) . . ?
C46 O1 P1 123.0(5) . . ?
O2 P1 O3 114.2(4) . . ?
O2 P1 O4 110.0(3) . . ?
O3 P1 O4 112.0(3) . . ?
O2 P1 O1 107.1(3) . . ?
O3 P1 O1 110.9(3) . . ?
O4 P1 O1 101.9(3) . . ?
O5 C47 C48 107.2(6) . . ?
O5 C47 C46 112.0(7) . . ?
C48 C47 C46 112.0(7) . . ?
C47 O5 P2 122.7(5) . . ?
O7 P2 O6 115.9(4) . . ?
O7 P2 O8 112.9(4) . . ?
O6 P2 O8 107.2(4) . . ?
O7 P2 O5 109.1(3) . . ?
O6 P2 O5 107.1(3) . . ?
O8 P2 O5 103.8(3) . . ?
O9 C48 C47 107.1(6) . . ?
O9 C48 C49 107.3(6) . . ?
C47 C48 C49 111.5(6) . . ?
C48 O9 P3 124.5(5) . . ?
O11 P3 O12 116.2(4) . . ?
O11 P3 O10 107.6(4) . . ?
O12 P3 O10 111.6(4) . . ?
O11 P3 O9 108.8(4) . . ?
O12 P3 O9 109.5(3) . . ?
O10 P3 O9 102.3(3) . . ?
O13 C49 C48 109.6(6) . . ?
O13 C49 C50 107.1(6) . . ?
C48 C49 C50 113.1(6) . . ?
C49 O13 P4 124.7(5) . . ?
O15 P4 O14 108.0(6) . . ?
O15 P4 O16 113.7(6) . . ?
O14 P4 O16 112.2(5) . . ?
O15 P4 O13 109.3(4) . . ?
O14 P4 O13 109.6(4) . . ?
O16 P4 O13 103.9(4) . . ?
O17 C50 C51 109.3(6) . . ?
O17 C50 C49 109.4(6) . . ?
C51 C50 C49 110.5(6) . . ?
C50 O17 P5 125.2(5) . . ?
O18 P5 O20 113.2(5) . . ?
O18 P5 O19 114.0(5) . . ?
O20 P5 O19 109.2(5) . . ?
O18 P5 O17 106.2(4) . . ?
O20 P5 O17 107.9(4) . . ?
O19 P5 O17 105.9(4) . . ?
O21 C51 C46 110.4(7) . . ?
O21 C51 C50 108.3(7) . . ?
C46 C51 C50 111.6(7) . . ?
C51 O21 P6 119.3(6) . . ?
O22 P6 O23 115.6(8) . . ?
O22 P6 O24 109.8(11) . . ?
O23 P6 O24 112.0(9) . . ?
O22 P6 O21 110.6(6) . . ?
O23 P6 O21 101.7(5) . . ?
O24 P6 O21 106.6(6) . . ?
O25 C52 C54 110.1(11) . 2_667 ?
O25 C52 C53 107.6(9) . . ?
C54 C52 C53 111.2(11) 2_667 . ?
C52 O25 P7 124.7(8) . . ?
O26 P7 O28 121.7(10) . . ?
O26 P7 O25 113.1(6) . . ?
O28 P7 O25 105.8(6) . . ?
O26 P7 O27 110.8(8) . . ?
O28 P7 O27 99.6(10) . . ?
O25 P7 O27 103.7(8) . . ?
O29 C53 C54 110.4(10) . . ?
O29 C53 C52 107.1(10) . . ?
C54 C53 C52 111.3(9) . . ?
C53 O29 P8 127.5(7) . . ?
O31 P8 O30 110.2(11) . . ?
O31 P8 O32 112.6(9) . . ?
O30 P8 O32 109.4(9) . . ?
O31 P8 O29 105.6(5) . . ?
O30 P8 O29 110.1(8) . . ?
O32 P8 O29 108.8(5) . . ?
C52 C54 C53 113.6(11) 2_667 . ?
C52 C54 O33 101.8(12) 2_667 2_667 ?
C53 C54 O33 106.8(11) . 2_667 ?
C54 O33 P9 125.9(10) 2_667 . ?
O35 P9 O34 108.3(10) . . ?
O35 P9 O36 112.3(11) . . ?
O34 P9 O36 108.3(11) . . ?
O35 P9 O33 106.2(8) . . ?
O34 P9 O33 110.3(9) . . ?
O36 P9 O33 111.4(9) . . ?
OW27 OW7 OW7 97(2) . 2_757 ?
OW27 OW7 OW8 169(4) . 2_757 ?
OW7 OW7 OW8 93(3) 2_757 2_757 ?
OW9 OW8 OW7 100(10) 1_545 2_757 ?
OW8 OW9 OW25 162(10) 1_565 . ?
OW19 OW13 OW16 65.4(18) . 2_667 ?
OW19 OW13 OW14 130.2(19) . 2_767 ?
OW16 OW13 OW14 66.3(18) 2_667 2_767 ?
OW13 OW14 OW16 49.9(13) 2_767 1_655 ?
OW13 OW16 OW19 57.1(16) 2_667 2_667 ?
OW13 OW16 OW14 63.7(17) 2_667 1_455 ?
OW19 OW16 OW14 119.6(18) 2_667 1_455 ?
OW13 OW19 OW16 57.4(17) . 2_667 ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        58.93
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.114

#===END
_database_code_depnum_ccdc_archive 'CCDC 1023862'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_[Cu2(H8L)(terpy)2].7.5H2O

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H51 Cu2 N6 O31.50 P6'
_chemical_formula_weight         1384.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.0134(6)
_cell_length_b                   14.0376(6)
_cell_length_c                   15.1132(8)
_cell_angle_alpha                108.626(4)
_cell_angle_beta                 98.790(4)
_cell_angle_gamma                95.209(4)
_cell_volume                     2556.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    5623
_cell_measurement_theta_min      3.1420
_cell_measurement_theta_max      72.2111

_exptl_crystal_description       prismtic
_exptl_crystal_colour            'light blue'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1418
_exptl_absorpt_coefficient_mu    3.763
_exptl_absorpt_correction_T_min  0.84915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measurement_method       'omega scan'
_diffrn_standards_number         0
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16294
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         72.36
_reflns_number_total             9532
_reflns_number_gt                6007
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_solution    'SIR2004 (Burla, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01β (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0750P)²+5.6604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9532
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1738
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.006
_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 0.62084(6) 0.28352(6) 0.51785(6) 0.0215(2) Uani 1 1 d . . .
Cu2 Cu 0.91915(6) 0.21545(7) 0.61576(6) 0.0240(2) Uani 1 1 d . . .
N1 N 0.6135(4) 0.3540(4) 0.4195(3) 0.0254(11) Uani 1 1 d . . .
C1 C 0.6036(5) 0.3099(5) 0.3264(4) 0.0318(14) Uani 1 1 d . . .
H1 H 0.5976 0.2395 0.3014 0.038 Uiso 1 1 calc R . .
C2 C 0.6018(5) 0.3650(6) 0.2653(5) 0.0416(17) Uani 1 1 d . . .
H2 H 0.5961 0.3323 0.2003 0.050 Uiso 1 1 calc R . .
C3 C 0.6085(5) 0.4698(6) 0.3021(5) 0.0442(19) Uani 1 1 d . . .
H3 H 0.6080 0.5083 0.2621 0.053 Uiso 1 1 calc R . .
C4 C 0.6161(4) 0.5165(6) 0.3989(5) 0.0357(16) Uani 1 1 d . . .
H4 H 0.6192 0.5866 0.4249 0.043 Uiso 1 1 calc R . .
C5 C 0.6190(4) 0.4567(5) 0.4562(5) 0.0275(14) Uani 1 1 d . . .
N2 N 0.6329(4) 0.4245(4) 0.6001(4) 0.0251(11) Uani 1 1 d . . .
C6 C 0.6303(4) 0.4971(5) 0.5602(5) 0.0283(14) Uani 1 1 d . . .
C7 C 0.6383(5) 0.5980(5) 0.6168(5) 0.0364(16) Uani 1 1 d . . .
H7 H 0.6345 0.6488 0.5898 0.044 Uiso 1 1 calc R . .
C8 C 0.6523(5) 0.6212(5) 0.7144(5) 0.0414(18) Uani 1 1 d . . .
H8 H 0.6596 0.6886 0.7537 0.050 Uiso 1 1 calc R . .
C9 C 0.6553(5) 0.5448(5) 0.7541(5) 0.0406(17) Uani 1 1 d . . .
H9 H 0.6641 0.5605 0.8196 0.049 Uiso 1 1 calc R . .
C10 C 0.6450(4) 0.4437(5) 0.6941(4) 0.0270(13) Uani 1 1 d . . .
N3 N 0.6554(4) 0.2680(4) 0.6478(3) 0.0251(11) Uani 1 1 d . . .
C11 C 0.6543(5) 0.3530(5) 0.7214(4) 0.0296(14) Uani 1 1 d . . .
C12 C 0.6627(5) 0.3514(6) 0.8131(5) 0.0408(17) Uani 1 1 d . . .
H12 H 0.6595 0.4097 0.8631 0.049 Uiso 1 1 calc R . .
C13 C 0.6761(6) 0.2611(7) 0.8291(5) 0.050(2) Uani 1 1 d . . .
H13 H 0.6820 0.2586 0.8903 0.060 Uiso 1 1 calc R . .
C14 C 0.6807(5) 0.1759(6) 0.7550(5) 0.0398(17) Uani 1 1 d . . .
H14 H 0.6917 0.1158 0.7661 0.048 Uiso 1 1 calc R . .
C15 C 0.6691(5) 0.1790(5) 0.6635(5) 0.0338(15) Uani 1 1 d . . .
H15 H 0.6705 0.1206 0.6128 0.041 Uiso 1 1 calc R . .
N4 N 0.8971(4) 0.3563(4) 0.6135(4) 0.0331(12) Uani 1 1 d . . .
C16 C 0.8877(5) 0.3875(6) 0.5377(5) 0.0383(16) Uani 1 1 d . . .
H16 H 0.8818 0.3395 0.4775 0.046 Uiso 1 1 calc R . .
C17 C 0.8866(5) 0.4896(5) 0.5458(6) 0.0395(17) Uani 1 1 d . . .
H17 H 0.8778 0.5086 0.4919 0.047 Uiso 1 1 calc R . .
C18 C 0.8984(5) 0.5608(6) 0.6340(6) 0.050(2) Uani 1 1 d . . .
H18 H 0.8984 0.6291 0.6408 0.059 Uiso 1 1 calc R . .
C19 C 0.9105(5) 0.5308(5) 0.7134(6) 0.047(2) Uani 1 1 d . . .
H19 H 0.9200 0.5788 0.7740 0.056 Uiso 1 1 calc R . .
C20 C 0.9084(5) 0.4286(5) 0.7015(5) 0.0350(16) Uani 1 1 d . . .
N5 N 0.9409(4) 0.2895(4) 0.7508(4) 0.0306(12) Uani 1 1 d . . .
C21 C 0.9233(5) 0.3858(5) 0.7788(5) 0.0344(15) Uani 1 1 d . . .
C22 C 0.9160(5) 0.4340(6) 0.8733(5) 0.046(2) Uani 1 1 d . . .
H22 H 0.9016 0.5004 0.8936 0.055 Uiso 1 1 calc R . .
C23 C 0.9305(6) 0.3819(7) 0.9359(5) 0.054(2) Uani 1 1 d . . .
H23 H 0.9240 0.4130 0.9987 0.065 Uiso 1 1 calc R . .
C24 C 0.9548(6) 0.2825(6) 0.9069(5) 0.047(2) Uani 1 1 d . . .
H24 H 0.9677 0.2480 0.9498 0.056 Uiso 1 1 calc R . .
C25 C 0.9588(5) 0.2380(5) 0.8112(4) 0.0333(15) Uani 1 1 d . . .
N6 N 0.9410(4) 0.1000(4) 0.6668(3) 0.0236(10) Uani 1 1 d . . .
C26 C 0.9724(5) 0.1313(5) 0.7629(4) 0.0311(14) Uani 1 1 d . . .
C27 C 1.0141(5) 0.0685(6) 0.8073(5) 0.0370(16) Uani 1 1 d . . .
H27 H 1.0370 0.0917 0.8729 0.044 Uiso 1 1 calc R . .
C28 C 1.0219(5) -0.0305(5) 0.7529(5) 0.0365(16) Uani 1 1 d . . .
H28 H 1.0510 -0.0739 0.7817 0.044 Uiso 1 1 calc R . .
C29 C 0.9860(5) -0.0630(5) 0.6563(5) 0.0305(14) Uani 1 1 d . . .
H29 H 0.9881 -0.1296 0.6190 0.037 Uiso 1 1 calc R . .
C30 C 0.9468(5) 0.0042(5) 0.6152(4) 0.0279(13) Uani 1 1 d . . .
H30 H 0.9237 -0.0177 0.5496 0.033 Uiso 1 1 calc R . .
C31 C 0.6276(4) -0.0523(4) 0.3274(4) 0.0197(12) Uani 1 1 d . . .
H31 H 0.5765 -0.0106 0.3553 0.024 Uiso 1 1 calc R . .
C32 C 0.6388(4) -0.1395(4) 0.3669(3) 0.0203(12) Uani 1 1 d . . .
H32 H 0.5716 -0.1849 0.3491 0.024 Uiso 1 1 calc R . .
C33 C 0.7221(4) -0.1979(4) 0.3264(4) 0.0194(11) Uani 1 1 d . . .
H33 H 0.7895 -0.1529 0.3447 0.023 Uiso 1 1 calc R . .
C34 C 0.6904(4) -0.2407(5) 0.2188(4) 0.0258(13) Uani 1 1 d . . .
H34 H 0.6244 -0.2879 0.2011 0.031 Uiso 1 1 calc R . .
C35 C 0.6761(4) -0.1593(5) 0.1762(4) 0.0241(13) Uani 1 1 d . . .
H35 H 0.7436 -0.1157 0.1885 0.029 Uiso 1 1 calc R . .
C36 C 0.5959(4) -0.0952(5) 0.2191(4) 0.0215(12) Uani 1 1 d . . .
H36 H 0.5267 -0.1373 0.2011 0.026 Uiso 1 1 calc R . .
P1 P 0.75650(11) 0.12336(11) 0.41392(10) 0.0207(3) Uani 1 1 d . . .
O11 O 0.7297(3) 0.0073(3) 0.3483(2) 0.0200(8) Uani 1 1 d . . .
O12 O 0.8031(3) 0.1789(3) 0.3517(3) 0.0317(10) Uani 1 1 d . . .
O13 O 0.6571(3) 0.1585(3) 0.4406(3) 0.0239(9) Uani 1 1 d . . .
O14 O 0.8432(3) 0.1300(3) 0.4937(3) 0.0301(10) Uani 1 1 d . . .
P2 P 0.62939(11) -0.14890(11) 0.53918(10) 0.0202(3) Uani 1 1 d . . .
O21 O 0.6670(3) -0.0960(3) 0.4678(2) 0.0208(8) Uani 1 1 d . . .
O22 O 0.5931(3) -0.0570(3) 0.6099(3) 0.0256(9) Uani 1 1 d . . .
O23 O 0.7261(3) -0.1757(3) 0.5909(3) 0.0236(9) Uani 1 1 d . . .
O24 O 0.5446(3) -0.2363(3) 0.4881(3) 0.0234(9) Uani 1 1 d . . .
P3 P 0.84120(11) -0.30111(12) 0.41014(10) 0.0230(3) Uani 1 1 d . . .
O31 O 0.7315(3) -0.2810(3) 0.3629(3) 0.0236(9) Uani 1 1 d . . .
O32 O 0.9260(3) -0.2201(3) 0.4164(3) 0.0254(9) Uani 1 1 d . . .
O33 O 0.8240(3) -0.3071(3) 0.5071(3) 0.0294(9) Uani 1 1 d . . .
O34 O 0.8542(3) -0.4098(3) 0.3522(3) 0.0286(9) Uani 1 1 d . . .
P4 P 0.75416(13) -0.41328(14) 0.11960(12) 0.0378(4) Uani 1 1 d . . .
O41 O 0.7725(3) -0.2956(3) 0.1828(3) 0.0279(10) Uani 1 1 d . . .
O42 O 0.6382(4) -0.4516(4) 0.0989(4) 0.0650(18) Uani 1 1 d . . .
O43 O 0.7955(5) -0.4131(4) 0.0284(3) 0.0610(17) Uani 1 1 d . . .
O44 O 0.8205(4) -0.4674(4) 0.1713(3) 0.0484(13) Uani 1 1 d . . .
P5 P 0.70730(15) -0.18463(17) 0.00158(12) 0.0431(5) Uani 1 1 d . . .
O51 O 0.6389(3) -0.2053(3) 0.0752(3) 0.0312(10) Uani 1 1 d . . .
O52 O 0.7862(4) -0.2578(5) -0.0157(3) 0.0576(16) Uani 1 1 d . . .
O53 O 0.7530(4) -0.0740(5) 0.0367(3) 0.0527(14) Uani 1 1 d . . .
O54 O 0.6216(4) -0.2170(4) -0.0906(3) 0.0502(14) Uani 1 1 d . . .
P6 P 0.48253(12) 0.01840(13) 0.14431(11) 0.0291(4) Uani 1 1 d . . .
O61 O 0.5911(3) -0.0126(3) 0.1821(3) 0.0263(9) Uani 1 1 d . . .
O62 O 0.4227(4) -0.0793(4) 0.0613(3) 0.0457(12) Uani 1 1 d . . .
O63 O 0.5138(4) 0.0987(4) 0.1032(3) 0.0422(12) Uani 1 1 d . . .
O64 O 0.4209(4) 0.0483(4) 0.2206(3) 0.0471(14) Uani 1 1 d . . .
OW1 O 0.8905(6) 0.7586(5) 0.8445(5) 0.090(2) Uani 1 1 d . . .
OW2 O 0.9093(9) 0.1983(8) 0.0884(8) 0.145(4) Uani 1 1 d . . .
OW3 O 0.7777(9) -0.6780(7) 0.0897(8) 0.155(4) Uani 1 1 d . . .
OW4 O 0.5720(10) 0.3242(14) 1.0161(8) 0.256(11) Uani 1 1 d . . .
OW5 O 0.4908(17) 0.4265(15) 1.034(2) 0.163(11) Uani 0.50 1 d P . .
OW6 O 0.7569(5) 0.1369(5) 0.1731(4) 0.0692(18) Uani 1 1 d . . .
OW7 O 0.8966(5) 0.0133(6) -0.0283(5) 0.083(2) Uani 1 1 d . . .
OW8 O 0.7815(4) -0.0986(5) 0.7858(3) 0.0630(17) Uani 1 1 d . . .


_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 O13 1.917(4) . ?
Cu1 N2 1.949(5) . ?
Cu1 N1 2.027(5) . ?
Cu1 N3 2.031(5) . ?
Cu1 O24 2.174(4) 2_656 ?
Cu2 O14 1.906(4) . ?
Cu2 N5 1.934(5) . ?
Cu2 N6 2.030(5) . ?
Cu2 N4 2.034(6) . ?
Cu2 O32 2.144(4) 2_756 ?
N1 C1 1.324(7) . ?
N1 C5 1.360(8) . ?
C1 C2 1.380(9) . ?
C2 C3 1.386(11) . ?
C3 C4 1.382(10) . ?
C4 C5 1.386(9) . ?
C5 C6 1.469(9) . ?
N2 C10 1.339(8) . ?
N2 C6 1.339(8) . ?
C6 C7 1.385(9) . ?
C7 C8 1.383(10) . ?
C8 C9 1.387(11) . ?
C9 C10 1.400(9) . ?
C10 C11 1.469(9) . ?
N3 C11 1.350(7) . ?
N3 C15 1.366(8) . ?
C11 C12 1.381(9) . ?
C12 C13 1.384(11) . ?
C13 C14 1.366(11) . ?
C14 C15 1.383(9) . ?
N4 C16 1.344(9) . ?
N4 C20 1.368(8) . ?
C16 C17 1.401(9) . ?
C17 C18 1.363(11) . ?
C18 C19 1.385(12) . ?
C19 C20 1.386(10) . ?
C20 C21 1.471(10) . ?
N5 C21 1.334(8) . ?
N5 C25 1.341(9) . ?
C21 C22 1.395(9) . ?
C22 C23 1.369(12) . ?
C23 C24 1.405(11) . ?
C24 C25 1.392(8) . ?
C25 C26 1.482(9) . ?
N6 C30 1.338(8) . ?
N6 C26 1.359(7) . ?
C26 C27 1.369(9) . ?
C27 C28 1.391(10) . ?
C28 C29 1.374(9) . ?
C29 C30 1.379(9) . ?
C31 O11 1.438(6) . ?
C31 C36 1.527(7) . ?
C31 C32 1.533(8) . ?
C32 O21 1.423(6) . ?
C32 C33 1.505(7) . ?
C33 O31 1.447(7) . ?
C33 C34 1.517(7) . ?
C34 O41 1.446(6) . ?
C34 C35 1.492(9) . ?
C35 O51 1.439(6) . ?
C35 C36 1.524(8) . ?
C36 O61 1.441(7) . ?
P1 O13 1.492(4) . ?
P1 O14 1.493(4) . ?
P1 O12 1.554(4) . ?
P1 O11 1.587(4) . ?
P2 O24 1.485(4) . ?
P2 O23 1.520(4) . ?
P2 O22 1.554(4) . ?
P2 O21 1.601(4) . ?
O24 Cu1 2.174(4) 2_656 ?
P3 O32 1.480(4) . ?
P3 O34 1.537(4) . ?
P3 O33 1.543(4) . ?
P3 O31 1.587(4) . ?
O32 Cu2 2.144(4) 2_756 ?
P4 O44 1.492(5) . ?
P4 O42 1.505(5) . ?
P4 O43 1.554(6) . ?
P4 O41 1.597(4) . ?
P5 O53 1.503(6) . ?
P5 O52 1.509(5) . ?
P5 O54 1.556(5) . ?
P5 O51 1.605(4) . ?
P6 O64 1.478(4) . ?
P6 O63 1.504(5) . ?
P6 O62 1.572(5) . ?
P6 O61 1.593(4) . ?

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
O13 Cu1 N2 161.18(18) . . ?
O13 Cu1 N1 97.07(18) . . ?
N2 Cu1 N1 79.8(2) . . ?
O13 Cu1 N3 99.73(19) . . ?
N2 Cu1 N3 79.6(2) . . ?
N1 Cu1 N3 157.8(2) . . ?
O13 Cu1 O24 100.19(16) . 2_656 ?
N2 Cu1 O24 98.61(17) . 2_656 ?
N1 Cu1 O24 101.87(17) . 2_656 ?
N3 Cu1 O24 89.41(17) . 2_656 ?
O14 Cu2 N5 156.7(2) . . ?
O14 Cu2 N6 95.02(19) . . ?
N5 Cu2 N6 80.2(2) . . ?
O14 Cu2 N4 102.1(2) . . ?
N5 Cu2 N4 79.9(2) . . ?
N6 Cu2 N4 159.9(2) . . ?
O14 Cu2 O32 98.46(17) . 2_756 ?
N5 Cu2 O32 104.43(19) . 2_756 ?
N6 Cu2 O32 91.28(17) . 2_756 ?
N4 Cu2 O32 96.52(18) . 2_756 ?
C1 N1 C5 119.1(5) . . ?
C1 N1 Cu1 126.6(4) . . ?
C5 N1 Cu1 114.3(4) . . ?
N1 C1 C2 122.2(6) . . ?
C1 C2 C3 119.1(7) . . ?
C4 C3 C2 119.3(7) . . ?
C3 C4 C5 118.6(7) . . ?
N1 C5 C4 121.7(6) . . ?
N1 C5 C6 114.3(5) . . ?
C4 C5 C6 124.0(6) . . ?
C10 N2 C6 123.4(5) . . ?
C10 N2 Cu1 117.9(4) . . ?
C6 N2 Cu1 118.7(4) . . ?
N2 C6 C7 120.0(6) . . ?
N2 C6 C5 112.9(5) . . ?
C7 C6 C5 127.1(6) . . ?
C8 C7 C6 118.4(7) . . ?
C7 C8 C9 120.6(6) . . ?
C8 C9 C10 119.0(6) . . ?
N2 C10 C9 118.5(6) . . ?
N2 C10 C11 113.5(5) . . ?
C9 C10 C11 127.8(6) . . ?
C11 N3 C15 120.1(5) . . ?
C11 N3 Cu1 114.3(4) . . ?
C15 N3 Cu1 125.3(4) . . ?
N3 C11 C12 121.2(6) . . ?
N3 C11 C10 113.8(5) . . ?
C12 C11 C10 125.0(6) . . ?
C11 C12 C13 118.7(7) . . ?
C14 C13 C12 120.2(7) . . ?
C13 C14 C15 119.9(7) . . ?
N3 C15 C14 119.9(6) . . ?
C16 N4 C20 117.8(6) . . ?
C16 N4 Cu2 127.2(5) . . ?
C20 N4 Cu2 114.4(5) . . ?
N4 C16 C17 122.5(7) . . ?
C18 C17 C16 119.0(7) . . ?
C17 C18 C19 119.5(7) . . ?
C18 C19 C20 119.3(7) . . ?
N4 C20 C19 121.8(7) . . ?
N4 C20 C21 112.6(6) . . ?
C19 C20 C21 125.5(6) . . ?
C21 N5 C25 122.8(5) . . ?
C21 N5 Cu2 118.2(5) . . ?
C25 N5 Cu2 118.3(4) . . ?
N5 C21 C22 119.4(7) . . ?
N5 C21 C20 113.9(6) . . ?
C22 C21 C20 126.6(6) . . ?
C23 C22 C21 118.9(7) . . ?
C22 C23 C24 121.2(7) . . ?
C25 C24 C23 117.0(7) . . ?
N5 C25 C24 120.5(6) . . ?
N5 C25 C26 112.8(5) . . ?
C24 C25 C26 126.5(7) . . ?
C30 N6 C26 119.0(5) . . ?
C30 N6 Cu2 126.0(4) . . ?
C26 N6 Cu2 113.7(4) . . ?
N6 C26 C27 121.5(6) . . ?
N6 C26 C25 113.2(6) . . ?
C27 C26 C25 125.3(6) . . ?
C26 C27 C28 119.2(6) . . ?
C29 C28 C27 119.0(6) . . ?
C28 C29 C30 119.2(6) . . ?
N6 C30 C29 121.9(5) . . ?
O11 C31 C36 106.3(4) . . ?
O11 C31 C32 107.7(4) . . ?
C36 C31 C32 109.7(5) . . ?
O21 C32 C33 111.0(4) . . ?
O21 C32 C31 107.7(4) . . ?
C33 C32 C31 109.3(4) . . ?
O31 C33 C32 109.1(4) . . ?
O31 C33 C34 109.1(4) . . ?
C32 C33 C34 109.3(4) . . ?
O41 C34 C35 109.5(5) . . ?
O41 C34 C33 107.6(4) . . ?
C35 C34 C33 112.1(5) . . ?
O51 C35 C34 109.3(5) . . ?
O51 C35 C36 108.9(4) . . ?
C34 C35 C36 110.4(5) . . ?
O61 C36 C35 108.5(4) . . ?
O61 C36 C31 109.3(5) . . ?
C35 C36 C31 110.7(4) . . ?
O13 P1 O14 116.7(2) . . ?
O13 P1 O12 112.6(2) . . ?
O14 P1 O12 107.1(3) . . ?
O13 P1 O11 108.1(2) . . ?
O14 P1 O11 106.7(2) . . ?
O12 P1 O11 104.9(2) . . ?
C31 O11 P1 123.8(3) . . ?
P1 O13 Cu1 135.0(3) . . ?
P1 O14 Cu2 144.0(3) . . ?
O24 P2 O23 114.4(2) . . ?
O24 P2 O22 114.3(2) . . ?
O23 P2 O22 108.5(2) . . ?
O24 P2 O21 111.0(2) . . ?
O23 P2 O21 107.8(2) . . ?
O22 P2 O21 99.7(2) . . ?
C32 O21 P2 123.9(4) . . ?
P2 O24 Cu1 140.3(2) . 2_656 ?
O32 P3 O34 115.7(2) . . ?
O32 P3 O33 114.5(2) . . ?
O34 P3 O33 104.7(2) . . ?
O32 P3 O31 110.2(2) . . ?
O34 P3 O31 106.5(2) . . ?
O33 P3 O31 104.5(2) . . ?
C33 O31 P3 122.5(3) . . ?
P3 O32 Cu2 135.5(2) . 2_756 ?
O44 P4 O42 114.2(4) . . ?
O44 P4 O43 110.1(3) . . ?
O42 P4 O43 112.2(3) . . ?
O44 P4 O41 108.4(2) . . ?
O42 P4 O41 108.2(2) . . ?
O43 P4 O41 103.2(3) . . ?
C34 O41 P4 124.1(4) . . ?
O53 P5 O52 115.3(3) . . ?
O53 P5 O54 113.7(3) . . ?
O52 P5 O54 107.3(3) . . ?
O53 P5 O51 108.9(3) . . ?
O52 P5 O51 110.1(3) . . ?
O54 P5 O51 100.6(3) . . ?
C35 O51 P5 120.8(4) . . ?
O64 P6 O63 116.2(3) . . ?
O64 P6 O62 110.5(3) . . ?
O63 P6 O62 109.0(3) . . ?
O64 P6 O61 110.8(2) . . ?
O63 P6 O61 104.3(3) . . ?
O62 P6 O61 105.3(2) . . ?
C36 O61 P6 122.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.127

#===END
_database_code_depnum_ccdc_archive 'CCDC 1023863'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_K[Cu4(H3L)(terpy)4].26H2O

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H105 Cu4 K N12 O50 P6'
_chemical_formula_weight         2345.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.1214(6)
_cell_length_b                   14.4167(5)
_cell_length_c                   24.5355(9)
_cell_angle_alpha                95.333(3)
_cell_angle_beta                 91.597(4)
_cell_angle_gamma                96.973(4)
_cell_volume                     4583.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9344
_cell_measurement_theta_min      4.3034
_cell_measurement_theta_max      69.6371

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2420
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_min  0.81646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measurement_method       'omega scan'
_diffrn_standards_number         0
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33914
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.31
_diffrn_reflns_theta_max         69.76
_reflns_number_total             16448
_reflns_number_gt                10593
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_solution    'SIR2004 (Burla, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01β (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1140P)²+11.4077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16448
_refine_ls_number_parameters     1264
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2434
_refine_ls_wR_factor_gt          0.2043
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.087
_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 0.70277(7) 0.35233(7) 0.98718(4) 0.0230(2) Uani 1 1 d . . .
Cu2 Cu 0.67390(8) 0.10581(7) 0.91352(4) 0.0263(3) Uani 1 1 d . . .
Cu3 Cu 0.66480(8) 0.46630(7) 0.58946(4) 0.0236(2) Uani 1 1 d . . .
Cu4 Cu 0.78031(9) 0.03186(8) 0.56671(5) 0.0383(3) Uani 1 1 d . . .
K1 K 0.94427(18) 0.02368(17) 0.83699(10) 0.0640(7) Uani 1 1 d . . .
OW1 O 0.6744(5) -0.0430(4) 0.8848(3) 0.0480(16) Uani 1 1 d . . .
OW2 O 0.8429(7) -0.1348(5) 0.8819(4) 0.080(2) Uani 1 1 d . . .
OW3 O 0.7931(4) 0.4920(3) 0.9920(2) 0.0265(11) Uani 1 1 d . . .
N1 N 0.5799(4) 0.3813(4) 0.9424(2) 0.0257(13) Uani 1 1 d . . .
C1 C 0.5786(6) 0.3941(5) 0.8887(3) 0.0293(16) Uani 1 1 d . . .
H1 H 0.6380 0.3898 0.8693 0.035 Uiso 1 1 calc R . .
C2 C 0.4913(6) 0.4132(5) 0.8619(3) 0.0320(17) Uani 1 1 d . . .
H2 H 0.4917 0.4220 0.8249 0.038 Uiso 1 1 calc R . .
C3 C 0.4019(6) 0.4191(5) 0.8909(3) 0.0321(18) Uani 1 1 d . . .
H3 H 0.3421 0.4314 0.8732 0.039 Uiso 1 1 calc R . .
C4 C 0.4027(6) 0.4068(5) 0.9459(3) 0.0305(17) Uani 1 1 d . . .
H4 H 0.3440 0.4110 0.9659 0.037 Uiso 1 1 calc R . .
C5 C 0.4940(5) 0.3875(5) 0.9708(3) 0.0263(16) Uani 1 1 d . . .
N2 N 0.6006(5) 0.3544(4) 1.0430(2) 0.0261(13) Uani 1 1 d . . .
C6 C 0.5051(6) 0.3688(5) 1.0289(3) 0.0271(16) Uani 1 1 d . . .
C7 C 0.4280(6) 0.3608(5) 1.0662(3) 0.0335(18) Uani 1 1 d . . .
H7 H 0.3618 0.3726 1.0571 0.040 Uiso 1 1 calc R . .
C8 C 0.4525(7) 0.3344(6) 1.1178(4) 0.042(2) Uani 1 1 d . . .
H8 H 0.4016 0.3270 1.1432 0.050 Uiso 1 1 calc R . .
C9 C 0.5515(7) 0.3192(6) 1.1314(3) 0.0368(19) Uani 1 1 d . . .
H9 H 0.5684 0.3025 1.1660 0.044 Uiso 1 1 calc R . .
C10 C 0.6250(6) 0.3294(5) 1.0925(3) 0.0292(17) Uani 1 1 d . . .
N3 N 0.7847(4) 0.3134(4) 1.0516(2) 0.0257(13) Uani 1 1 d . . .
C11 C 0.7327(6) 0.3117(5) 1.0989(3) 0.0270(16) Uani 1 1 d . . .
C12 C 0.7782(6) 0.2916(5) 1.1467(3) 0.0327(18) Uani 1 1 d . . .
H12 H 0.7415 0.2915 1.1786 0.039 Uiso 1 1 calc R . .
C13 C 0.8786(7) 0.2713(6) 1.1474(3) 0.038(2) Uani 1 1 d . . .
H13 H 0.9100 0.2569 1.1795 0.045 Uiso 1 1 calc R . .
C14 C 0.9303(6) 0.2732(5) 1.1001(3) 0.0335(18) Uani 1 1 d . . .
H14 H 0.9981 0.2606 1.0995 0.040 Uiso 1 1 calc R . .
C15 C 0.8809(6) 0.2940(5) 1.0523(3) 0.0308(17) Uani 1 1 d . . .
H15 H 0.9166 0.2943 1.0201 0.037 Uiso 1 1 calc R . .
N4 N 0.6910(6) 0.0901(5) 0.9947(3) 0.0460(19) Uani 1 1 d U . .
C16 C 0.7730(10) 0.0704(7) 1.0192(4) 0.065(3) Uani 1 1 d U . .
H16 H 0.8334 0.0641 1.0009 0.078 Uiso 1 1 calc R . .
C17 C 0.7636(11) 0.0579(8) 1.0811(5) 0.083(4) Uani 1 1 d U . .
H17 H 0.8160 0.0424 1.1036 0.099 Uiso 1 1 calc R . .
C18 C 0.6668(11) 0.0729(8) 1.0984(5) 0.069(3) Uani 1 1 d U . .
H18 H 0.6593 0.0682 1.1357 0.083 Uiso 1 1 calc R . .
C19 C 0.5889(12) 0.0912(9) 1.0748(6) 0.085(4) Uani 1 1 d U . .
H19 H 0.5278 0.0981 1.0922 0.102 Uiso 1 1 calc R . .
C20 C 0.6014(9) 0.1002(6) 1.0212(4) 0.061(3) Uani 1 1 d U . .
N5 N 0.5391(4) 0.1255(4) 0.9357(2) 0.0453(19) Uani 1 1 d GU . .
C21 C 0.5100(5) 0.1235(4) 0.9896(2) 0.063(3) Uani 1 1 d GU . .
C22 C 0.4123(6) 0.1426(5) 1.0037(3) 0.074(3) Uani 1 1 d GU . .
H22 H 0.3928 0.1413 1.0398 0.088 Uiso 1 1 calc R . .
C23 C 0.3437(4) 0.1637(5) 0.9639(4) 0.082(4) Uani 1 1 d GU . .
H23 H 0.2783 0.1765 0.9733 0.098 Uiso 1 1 calc R . .
C24 C 0.3728(5) 0.1657(5) 0.9099(3) 0.083(4) Uani 1 1 d GU . .
H24 H 0.3269 0.1799 0.8832 0.099 Uiso 1 1 calc R . .
C25 C 0.4705(5) 0.1466(4) 0.8958(2) 0.059(3) Uani 1 1 d GU . .
N6 N 0.6024(4) 0.1238(4) 0.8414(2) 0.049(2) Uani 1 1 d GU . .
C26 C 0.5025(4) 0.1463(5) 0.8442(3) 0.063(3) Uani 1 1 d GU . .
C27 C 0.4465(5) 0.1551(6) 0.7964(4) 0.087(4) Uani 1 1 d GU . .
H27 H 0.3796 0.1702 0.7983 0.105 Uiso 1 1 calc R . .
C28 C 0.4903(7) 0.1415(7) 0.7458(3) 0.121(6) Uani 1 1 d GU . .
H28 H 0.4528 0.1474 0.7139 0.145 Uiso 1 1 calc R . .
C29 C 0.5902(7) 0.1190(7) 0.7430(2) 0.110(5) Uani 1 1 d GU . .
H29 H 0.6196 0.1098 0.7092 0.131 Uiso 1 1 calc R . .
C30 C 0.6462(5) 0.1101(5) 0.7908(3) 0.078(3) Uani 1 1 d GU . .
H30 H 0.7131 0.0951 0.7889 0.093 Uiso 1 1 calc R . .
N7 N 0.5289(4) 0.4049(4) 0.5513(2) 0.0253(13) Uani 1 1 d . . .
C31 C 0.4440(5) 0.3754(5) 0.5761(3) 0.0278(16) Uani 1 1 d . . .
H31 H 0.4417 0.3870 0.6140 0.033 Uiso 1 1 calc R . .
C32 C 0.3592(6) 0.3278(5) 0.5469(3) 0.0312(17) Uani 1 1 d . . .
H32 H 0.3008 0.3066 0.5651 0.037 Uiso 1 1 calc R . .
C33 C 0.3612(6) 0.3119(5) 0.4914(3) 0.0308(17) Uani 1 1 d . . .
H33 H 0.3041 0.2807 0.4712 0.037 Uiso 1 1 calc R . .
C34 C 0.4503(6) 0.3431(5) 0.4652(3) 0.0318(17) Uani 1 1 d . . .
H34 H 0.4540 0.3330 0.4273 0.038 Uiso 1 1 calc R . .
C35 C 0.5324(5) 0.3889(5) 0.4967(3) 0.0261(16) Uani 1 1 d . . .
N8 N 0.6990(5) 0.4701(4) 0.5134(2) 0.0244(13) Uani 1 1 d . . .
C36 C 0.6326(5) 0.4269(5) 0.4743(3) 0.0237(15) Uani 1 1 d . . .
C37 C 0.6587(6) 0.4204(5) 0.4202(3) 0.0315(17) Uani 1 1 d . . .
H37 H 0.6132 0.3883 0.3932 0.038 Uiso 1 1 calc R . .
C38 C 0.7529(6) 0.4620(5) 0.4070(3) 0.0348(18) Uani 1 1 d . . .
H38 H 0.7708 0.4599 0.3705 0.042 Uiso 1 1 calc R . .
C39 C 0.8217(7) 0.5074(5) 0.4477(3) 0.0343(18) Uani 1 1 d . . .
H39 H 0.8862 0.5347 0.4389 0.041 Uiso 1 1 calc R . .
C40 C 0.7925(5) 0.5113(5) 0.5020(3) 0.0261(16) Uani 1 1 d . . .
N9 N 0.8032(4) 0.5494(4) 0.5987(2) 0.0257(13) Uani 1 1 d . . .
C41 C 0.8506(5) 0.5579(5) 0.5507(3) 0.0265(16) Uani 1 1 d . . .
C42 C 0.9484(6) 0.6072(5) 0.5497(3) 0.0320(17) Uani 1 1 d . . .
H42 H 0.9807 0.6135 0.5167 0.038 Uiso 1 1 calc R . .
C43 C 0.9968(6) 0.6467(6) 0.5989(3) 0.0370(19) Uani 1 1 d . . .
H43 H 1.0623 0.6798 0.5991 0.044 Uiso 1 1 calc R . .
C44 C 0.9474(6) 0.6370(6) 0.6481(4) 0.041(2) Uani 1 1 d . . .
H44 H 0.9789 0.6628 0.6814 0.049 Uiso 1 1 calc R . .
C45 C 0.8492(6) 0.5872(5) 0.6454(3) 0.0304(17) Uani 1 1 d . . .
H45 H 0.8148 0.5804 0.6777 0.037 Uiso 1 1 calc R . .
N10 N 0.9086(5) 0.0909(4) 0.5325(3) 0.0353(16) Uani 1 1 d . . .
C46 C 0.9889(7) 0.1446(6) 0.5588(3) 0.0363(19) Uani 1 1 d . . .
H46 H 0.9885 0.1567 0.5967 0.044 Uiso 1 1 calc R . .
C47 C 1.0718(7) 0.1823(6) 0.5315(3) 0.042(2) Uani 1 1 d . . .
H47 H 1.1258 0.2208 0.5505 0.050 Uiso 1 1 calc R . .
C48 C 1.0737(7) 0.1623(6) 0.4756(3) 0.039(2) Uani 1 1 d . . .
H48 H 1.1305 0.1853 0.4568 0.046 Uiso 1 1 calc R . .
C49 C 0.9925(7) 0.1088(6) 0.4476(4) 0.043(2) Uani 1 1 d . . .
H49 H 0.9924 0.0959 0.4098 0.052 Uiso 1 1 calc R . .
C50 C 0.9094(7) 0.0739(6) 0.4775(4) 0.041(2) Uani 1 1 d . . .
N11 N 0.7458(6) -0.0054(4) 0.4890(3) 0.0402(18) Uani 1 1 d . . .
C51 C 0.8155(7) 0.0184(6) 0.4524(4) 0.042(2) Uani 1 1 d . . .
C52 C 0.7964(8) -0.0123(7) 0.3969(4) 0.050(2) Uani 1 1 d . . .
H52 H 0.8447 0.0026 0.3711 0.060 Uiso 1 1 calc R . .
C53 C 0.7045(8) -0.0649(7) 0.3818(4) 0.059(3) Uani 1 1 d . . .
H53 H 0.6901 -0.0849 0.3450 0.070 Uiso 1 1 calc R . .
C54 C 0.6312(8) -0.0896(6) 0.4203(4) 0.049(2) Uani 1 1 d U . .
H54 H 0.5687 -0.1254 0.4099 0.059 Uiso 1 1 calc R . .
C55 C 0.6571(7) -0.0575(5) 0.4749(4) 0.041(2) Uani 1 1 d . . .
N12 N 0.6425(6) -0.0471(5) 0.5715(3) 0.047(2) Uani 1 1 d . . .
C56 C 0.5930(7) -0.0771(5) 0.5224(4) 0.041(2) Uani 1 1 d U . .
C57 C 0.4950(7) -0.1220(6) 0.5189(4) 0.049(3) Uani 1 1 d . . .
H57 H 0.4628 -0.1427 0.4850 0.059 Uiso 1 1 calc R . .
C58 C 0.4451(7) -0.1362(6) 0.5659(4) 0.050(2) Uani 1 1 d U . .
H58 H 0.3778 -0.1654 0.5639 0.060 Uiso 1 1 calc R . .
C59 C 0.4939(7) -0.1072(6) 0.6171(4) 0.053(3) Uani 1 1 d . . .
H59 H 0.4615 -0.1172 0.6496 0.063 Uiso 1 1 calc R . .
C60 C 0.5933(7) -0.0628(6) 0.6163(5) 0.055(3) Uani 1 1 d . . .
H60 H 0.6277 -0.0426 0.6498 0.066 Uiso 1 1 calc R . .
C61 C 0.8792(5) 0.2098(5) 0.7265(3) 0.0221(15) Uani 1 1 d . . .
H61 H 0.8315 0.1721 0.7482 0.027 Uiso 1 1 calc R . .
C62 C 0.8198(5) 0.2783(5) 0.6991(3) 0.0198(14) Uani 1 1 d . . .
H62 H 0.8641 0.3131 0.6745 0.024 Uiso 1 1 calc R . .
C63 C 0.7769(5) 0.3465(5) 0.7412(3) 0.0249(15) Uani 1 1 d . . .
H63 H 0.7208 0.3132 0.7601 0.030 Uiso 1 1 calc R . .
C64 C 0.8601(5) 0.3934(5) 0.7829(3) 0.0237(15) Uani 1 1 d . . .
H64 H 0.9092 0.4364 0.7650 0.028 Uiso 1 1 calc R . .
C65 C 0.9166(5) 0.3215(5) 0.8088(3) 0.0221(15) Uani 1 1 d . . .
H65 H 0.9697 0.3532 0.8354 0.027 Uiso 1 1 calc R . .
C66 C 0.9647(5) 0.2611(5) 0.7647(3) 0.0221(14) Uani 1 1 d . . .
H66 H 1.0132 0.3005 0.7443 0.027 Uiso 1 1 calc R . .
P1 P 0.89721(16) 0.03572(13) 0.68703(9) 0.0337(5) Uani 1 1 d . . .
O11 O 0.9176(4) 0.1489(3) 0.68595(19) 0.0266(11) Uani 1 1 d . . .
O12 O 0.8419(4) 0.0126(4) 0.7375(2) 0.0419(15) Uani 1 1 d . . .
O13 O 1.0051(4) 0.0073(3) 0.6851(2) 0.0356(13) Uani 1 1 d . . .
O14 O 0.8345(5) -0.0011(4) 0.6349(2) 0.0444(15) Uani 1 1 d . . .
P2 P 0.68762(13) 0.23940(13) 0.61120(7) 0.0231(4) Uani 1 1 d . . .
O21 O 0.7374(4) 0.2207(3) 0.66834(19) 0.0262(11) Uani 1 1 d . . .
O22 O 0.5706(4) 0.2324(4) 0.6241(2) 0.0308(12) Uani 1 1 d . . .
O23 O 0.7277(3) 0.3349(3) 0.59611(18) 0.0203(10) Uani 1 1 d . . .
O24 O 0.7033(4) 0.1598(3) 0.5694(2) 0.0280(11) Uani 1 1 d . . .
P3 P 0.62224(14) 0.44284(15) 0.71194(8) 0.0290(4) Uani 1 1 d . . .
O31 O 0.7391(3) 0.4203(3) 0.71329(18) 0.0236(10) Uani 1 1 d . . .
O32 O 0.5510(4) 0.3506(4) 0.7058(2) 0.0323(12) Uani 1 1 d . . .
O33 O 0.6047(4) 0.5063(4) 0.7627(2) 0.0390(14) Uani 1 1 d . . .
O34 O 0.6177(4) 0.4970(4) 0.6612(2) 0.0293(11) Uani 1 1 d . . .
P4 P 0.84111(14) 0.55498(14) 0.84184(8) 0.0270(4) Uani 1 1 d . . .
O41 O 0.8129(4) 0.4447(3) 0.82548(19) 0.0258(11) Uani 1 1 d . . .
O42 O 0.9157(4) 0.5955(4) 0.8035(2) 0.0310(12) Uani 1 1 d . . .
O43 O 0.7343(4) 0.5913(4) 0.8356(2) 0.0411(14) Uani 1 1 d . . .
O44 O 0.8743(4) 0.5691(4) 0.9018(2) 0.0302(12) Uani 1 1 d . . .
P5 P 0.84698(13) 0.24773(13) 0.89960(7) 0.0227(4) Uani 1 1 d . . .
O51 O 0.8437(4) 0.2608(4) 0.83546(19) 0.0276(11) Uani 1 1 d . . .
O52 O 0.7595(4) 0.2952(4) 0.9237(2) 0.0310(12) Uani 1 1 d . . .
O53 O 0.8190(4) 0.1419(4) 0.9002(2) 0.0300(12) Uani 1 1 d . . .
O54 O 0.9523(4) 0.2846(3) 0.92342(19) 0.0269(11) Uani 1 1 d . . .
P6 P 1.13633(14) 0.18375(14) 0.78261(8) 0.0277(4) Uani 1 1 d . . .
O61 O 1.0169(3) 0.1938(3) 0.79069(19) 0.0246(11) Uani 1 1 d . . .
O62 O 1.1563(4) 0.1143(4) 0.8223(2) 0.0377(13) Uani 1 1 d . . .
O63 O 1.2003(4) 0.2775(4) 0.7896(2) 0.0326(12) Uani 1 1 d . . .
O64 O 1.1422(4) 0.1406(4) 0.7212(2) 0.0328(12) Uani 1 1 d . . .
OW4 O 0.3967(9) -0.2811(8) 0.7075(6) 0.139(5) Uani 1 1 d . . .
OW5 O 0.246(2) -0.3268(17) 0.7166(8) 0.137(10) Uani 0.50 1 d P . .
OW6 O 0.0560(8) -0.1430(6) 0.7309(6) 0.145(5) Uani 1 1 d . . .
OW7 O 0.2407(11) -0.0389(7) 0.7739(6) 0.181(7) Uani 1 1 d . . .
OW8 O 0.2212(12) -0.2090(10) 0.6379(5) 0.162(6) Uani 1 1 d . . .
OW9 O 0.7217(11) -0.1564(10) 0.7386(6) 0.063(4) Uani 0.50 1 d P . .
OW10 O 0.6499(10) -0.0707(9) 0.7654(5) 0.054(3) Uani 0.50 1 d P . .
OW11 O 0.5633(11) 0.1155(12) 1.2185(7) 0.066(4) Uani 0.50 1 d P . .
OW12 O 0.9558(4) 0.5306(3) 1.0721(2) 0.0305(12) Uani 1 1 d . . .
OW13 O 0.5637(12) -0.1365(10) 0.8044(6) 0.070(4) Uani 0.50 1 d P . .
OW14 O 1.0034(10) 0.0370(12) 0.9498(5) 0.183(7) Uani 1 1 d . . .
OW15 O 0.6690(19) -0.2494(13) 0.7654(10) 0.131(9) Uani 0.50 1 d P . .
OW16 O 0.6103(17) 0.1078(16) 1.2584(8) 0.108(7) Uani 0.50 1 d P . .
OW17 O 1.1942(4) 0.2844(4) 0.6494(2) 0.0368(13) Uani 1 1 d . . .
OW18 O 1.0498(4) 0.4128(4) 0.6593(2) 0.0362(13) Uani 1 1 d . . .
OW19 O 0.7932(4) 0.2488(4) 0.4784(2) 0.0339(12) Uani 1 1 d . . .
OW20 O 0.9250(4) 0.3654(4) 0.5647(2) 0.0305(12) Uani 1 1 d . . .
OW21 O 0.1713(4) -0.5444(4) 0.8332(2) 0.0340(12) Uani 1 1 d . . .
OW22 O 0.1719(4) 0.2665(4) 1.0411(2) 0.0430(14) Uani 1 1 d . . .
OW23 O 0.3461(4) -0.6355(4) 0.7257(2) 0.0399(14) Uani 1 1 d . . .
OW24 O 0.0882(4) -0.4515(4) 0.7520(2) 0.0353(13) Uani 1 1 d . . .
OW25 O 0.1162(6) 0.1984(6) 0.9288(3) 0.077(2) Uani 1 1 d . . .
OW26 O 0.8832(7) -0.2330(5) 0.7801(4) 0.086(3) Uani 1 1 d . . .
OW27 O 0.1685(10) -0.2799(10) 0.7118(6) 0.062(5) Uani 0.50 1 d P . .
OW28 O 0.7687(7) -0.2042(5) 0.6219(4) 0.080(2) Uani 1 1 d . . .
OW29 O 0.5920(7) -0.3135(5) 0.6689(3) 0.072(2) Uani 1 1 d . . .
OW30 O 0.4067(6) -0.4393(5) 0.7516(4) 0.072(2) Uani 1 1 d . . .


_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 O52 1.906(5) . ?
Cu1 N2 1.944(6) . ?
Cu1 N1 2.033(6) . ?
Cu1 N3 2.046(6) . ?
Cu1 OW3 2.201(5) . ?
Cu2 N5 1.911(5) . ?
Cu2 O53 1.957(5) . ?
Cu2 N6 2.033(5) . ?
Cu2 N4 2.036(7) . ?
Cu2 OW1 2.195(6) . ?
Cu3 O34 1.912(5) . ?
Cu3 N8 1.936(6) . ?
Cu3 N9 2.045(6) . ?
Cu3 N7 2.052(6) . ?
Cu3 O23 2.174(5) . ?
Cu4 O14 1.922(5) . ?
Cu4 N11 1.957(7) . ?
Cu4 N12 2.028(8) . ?
Cu4 N10 2.032(8) . ?
Cu4 O24 2.205(5) . ?
K1 O12 2.736(6) . ?
K1 OW2 2.831(8) . ?
K1 OW14 2.836(12) . ?
K1 O61 2.868(5) . ?
K1 O53 2.888(6) . ?
K1 O62 2.973(6) . ?
K1 P6 3.578(3) . ?
K1 P1 3.737(3) . ?
K1 P5 3.822(3) . ?
N1 C1 1.348(9) . ?
N1 C5 1.348(9) . ?
C1 C2 1.374(10) . ?
C2 C3 1.396(11) . ?
C3 C4 1.377(11) . ?
C4 C5 1.400(10) . ?
C5 C6 1.482(10) . ?
N2 C10 1.339(9) . ?
N2 C6 1.337(9) . ?
C6 C7 1.383(10) . ?
C7 C8 1.396(12) . ?
C8 C9 1.382(12) . ?
C9 C10 1.381(11) . ?
C10 C11 1.474(11) . ?
N3 C15 1.326(9) . ?
N3 C11 1.363(9) . ?
C11 C12 1.372(10) . ?
C12 C13 1.383(12) . ?
C13 C14 1.363(11) . ?
C14 C15 1.397(10) . ?
N4 C16 1.290(13) . ?
N4 C20 1.376(13) . ?
C16 C17 1.554(16) . ?
C17 C18 1.386(18) . ?
C18 C19 1.230(18) . ?
C19 C20 1.347(15) . ?
C20 C21 1.498(14) . ?
N5 C21 1.3900 . ?
N5 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.346(8) . ?
N6 C26 1.3900 . ?
N6 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
N7 C31 1.328(9) . ?
N7 C35 1.341(9) . ?
C31 C32 1.379(11) . ?
C32 C33 1.363(11) . ?
C33 C34 1.396(11) . ?
C34 C35 1.371(10) . ?
C35 C36 1.501(10) . ?
N8 C36 1.334(9) . ?
N8 C40 1.344(9) . ?
C36 C37 1.378(10) . ?
C37 C38 1.367(11) . ?
C38 C39 1.388(12) . ?
C39 C40 1.396(10) . ?
C40 C41 1.461(10) . ?
N9 C45 1.319(10) . ?
N9 C41 1.356(9) . ?
C41 C42 1.391(10) . ?
C42 C43 1.389(11) . ?
C43 C44 1.396(12) . ?
C44 C45 1.394(11) . ?
N10 C46 1.341(10) . ?
N10 C50 1.349(11) . ?
C46 C47 1.377(12) . ?
C47 C48 1.376(11) . ?
C48 C49 1.364(12) . ?
C49 C50 1.399(13) . ?
C50 C51 1.471(11) . ?
N11 C55 1.325(10) . ?
N11 C51 1.337(12) . ?
C51 C52 1.399(12) . ?
C52 C53 1.366(13) . ?
C53 C54 1.405(15) . ?
C54 C55 1.395(12) . ?
C55 C56 1.485(13) . ?
N12 C60 1.314(13) . ?
N12 C56 1.360(10) . ?
C56 C57 1.365(12) . ?
C57 C58 1.360(14) . ?
C58 C59 1.398(13) . ?
C59 C60 1.383(13) . ?
C61 O11 1.410(8) . ?
C61 C66 1.515(9) . ?
C61 C62 1.521(9) . ?
C62 O21 1.431(7) . ?
C62 C63 1.526(10) . ?
C63 O31 1.445(8) . ?
C63 C64 1.525(9) . ?
C64 O41 1.423(8) . ?
C64 C65 1.521(10) . ?
C65 O51 1.430(8) . ?
C65 C66 1.525(9) . ?
C66 O61 1.438(8) . ?
P1 O12 1.495(6) . ?
P1 O14 1.518(5) . ?
P1 O13 1.521(6) . ?
P1 O11 1.624(5) . ?
P2 O23 1.496(5) . ?
P2 O24 1.503(5) . ?
P2 O22 1.570(5) . ?
P2 O21 1.590(5) . ?
P3 O33 1.516(6) . ?
P3 O32 1.522(6) . ?
P3 O34 1.534(5) . ?
P3 O31 1.606(5) . ?
P4 O42 1.484(5) . ?
P4 O44 1.511(5) . ?
P4 O43 1.563(6) . ?
P4 O41 1.599(5) . ?
P5 O54 1.501(5) . ?
P5 O52 1.513(5) . ?
P5 O53 1.526(5) . ?
P5 O51 1.602(5) . ?
P6 O63 1.495(5) . ?
P6 O62 1.500(6) . ?
P6 O64 1.583(5) . ?
P6 O61 1.608(5) . ?
OW5 OW27 1.30(3) . ?
OW9 OW15 1.63(2) . ?
OW9 OW10 1.73(2) . ?
OW10 OW13 1.751(19) . ?
OW11 OW16 1.16(2) . ?

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
O52 Cu1 N2 151.9(2) . . ?
O52 Cu1 N1 91.5(2) . . ?
N2 Cu1 N1 79.6(2) . . ?
O52 Cu1 N3 104.7(2) . . ?
N2 Cu1 N3 79.9(2) . . ?
N1 Cu1 N3 159.0(2) . . ?
O52 Cu1 OW3 99.3(2) . . ?
N2 Cu1 OW3 108.3(2) . . ?
N1 Cu1 OW3 98.0(2) . . ?
N3 Cu1 OW3 92.5(2) . . ?
N5 Cu2 O53 155.9(2) . . ?
N5 Cu2 N6 77.8(3) . . ?
O53 Cu2 N6 103.0(2) . . ?
N5 Cu2 N4 80.8(3) . . ?
O53 Cu2 N4 97.4(3) . . ?
N6 Cu2 N4 158.6(3) . . ?
N5 Cu2 OW1 109.1(2) . . ?
O53 Cu2 OW1 95.0(2) . . ?
N6 Cu2 OW1 88.9(3) . . ?
N4 Cu2 OW1 96.1(3) . . ?
O34 Cu3 N8 163.2(2) . . ?
O34 Cu3 N9 97.2(2) . . ?
N8 Cu3 N9 80.1(2) . . ?
O34 Cu3 N7 99.6(2) . . ?
N8 Cu3 N7 79.5(2) . . ?
N9 Cu3 N7 157.4(2) . . ?
O34 Cu3 O23 103.68(19) . . ?
N8 Cu3 O23 93.1(2) . . ?
N9 Cu3 O23 95.6(2) . . ?
N7 Cu3 O23 95.0(2) . . ?
O14 Cu4 N11 147.6(3) . . ?
O14 Cu4 N12 94.3(3) . . ?
N11 Cu4 N12 79.3(3) . . ?
O14 Cu4 N10 102.1(3) . . ?
N11 Cu4 N10 79.5(3) . . ?
N12 Cu4 N10 158.6(3) . . ?
O14 Cu4 O24 117.3(2) . . ?
N11 Cu4 O24 94.6(2) . . ?
N12 Cu4 O24 90.1(3) . . ?
N10 Cu4 O24 94.4(2) . . ?
O12 K1 OW2 101.1(2) . . ?
O12 K1 OW14 166.4(3) . . ?
OW2 K1 OW14 72.1(3) . . ?
O12 K1 O61 74.59(15) . . ?
OW2 K1 O61 171.3(2) . . ?
OW14 K1 O61 110.5(3) . . ?
O12 K1 O53 99.08(18) . . ?
OW2 K1 O53 89.4(2) . . ?
OW14 K1 O53 69.7(4) . . ?
O61 K1 O53 83.90(15) . . ?
O12 K1 O62 106.63(17) . . ?
OW2 K1 O62 139.6(2) . . ?
OW14 K1 O62 85.4(3) . . ?
O61 K1 O62 48.92(14) . . ?
O53 K1 O62 113.98(17) . . ?
O12 K1 P6 86.73(13) . . ?
OW2 K1 P6 162.65(18) . . ?
OW14 K1 P6 103.1(2) . . ?
O61 K1 P6 26.01(10) . . ?
O53 K1 P6 104.73(12) . . ?
O62 K1 P6 24.28(10) . . ?
O12 K1 P1 20.00(13) . . ?
OW2 K1 P1 116.3(2) . . ?
OW14 K1 P1 171.5(3) . . ?
O61 K1 P1 61.48(11) . . ?
O53 K1 P1 110.69(12) . . ?
O62 K1 P1 86.85(12) . . ?
P6 K1 P1 68.41(6) . . ?
O12 K1 P5 97.27(14) . . ?
OW2 K1 P5 110.15(18) . . ?
OW14 K1 P5 75.0(4) . . ?
O61 K1 P5 63.58(11) . . ?
O53 K1 P5 20.93(10) . . ?
O62 K1 P5 94.98(13) . . ?
P6 K1 P5 83.82(6) . . ?
P1 K1 P5 102.36(7) . . ?
C1 N1 C5 119.7(6) . . ?
C1 N1 Cu1 125.7(5) . . ?
C5 N1 Cu1 114.6(5) . . ?
N1 C1 C2 121.4(7) . . ?
C1 C2 C3 119.3(7) . . ?
C4 C3 C2 119.7(7) . . ?
C3 C4 C5 118.3(7) . . ?
N1 C5 C4 121.7(7) . . ?
N1 C5 C6 114.0(6) . . ?
C4 C5 C6 124.2(7) . . ?
C10 N2 C6 122.0(6) . . ?
C10 N2 Cu1 118.4(5) . . ?
C6 N2 Cu1 119.0(5) . . ?
N2 C6 C7 120.4(7) . . ?
N2 C6 C5 112.6(6) . . ?
C7 C6 C5 126.9(7) . . ?
C6 C7 C8 118.1(8) . . ?
C9 C8 C7 120.6(7) . . ?
C10 C9 C8 118.3(8) . . ?
N2 C10 C9 120.6(8) . . ?
N2 C10 C11 113.7(6) . . ?
C9 C10 C11 125.6(7) . . ?
C15 N3 C11 118.5(6) . . ?
C15 N3 Cu1 127.5(5) . . ?
C11 N3 Cu1 113.9(5) . . ?
N3 C11 C12 121.5(7) . . ?
N3 C11 C10 113.6(6) . . ?
C12 C11 C10 124.8(7) . . ?
C11 C12 C13 120.0(7) . . ?
C14 C13 C12 118.4(7) . . ?
C13 C14 C15 119.7(8) . . ?
N3 C15 C14 122.0(7) . . ?
C16 N4 C20 123.0(10) . . ?
C16 N4 Cu2 125.9(8) . . ?
C20 N4 Cu2 111.1(7) . . ?
N4 C16 C17 115.3(11) . . ?
C18 C17 C16 110.9(11) . . ?
C19 C18 C17 133.4(14) . . ?
C18 C19 C20 112.9(15) . . ?
C19 C20 N4 124.5(13) . . ?
C19 C20 C21 116.1(11) . . ?
N4 C20 C21 119.4(8) . . ?
C21 N5 C25 120.0 . . ?
C21 N5 Cu2 122.6(4) . . ?
C25 N5 Cu2 117.3(4) . . ?
C22 C21 N5 120.0 . . ?
C22 C21 C20 134.0(5) . . ?
N5 C21 C20 106.0(5) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C26 C25 C24 122.7(5) . . ?
C26 C25 N5 117.3(5) . . ?
C24 C25 N5 120.0 . . ?
C26 N6 C30 120.0 . . ?
C26 N6 Cu2 116.4(4) . . ?
C30 N6 Cu2 123.5(4) . . ?
C25 C26 C27 128.7(5) . . ?
C25 C26 N6 110.9(5) . . ?
C27 C26 N6 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 N6 120.0 . . ?
C31 N7 C35 119.6(6) . . ?
C31 N7 Cu3 125.9(5) . . ?
C35 N7 Cu3 114.3(5) . . ?
N7 C31 C32 121.3(7) . . ?
C33 C32 C31 119.7(7) . . ?
C32 C33 C34 119.1(7) . . ?
C35 C34 C33 118.3(7) . . ?
N7 C35 C34 122.0(7) . . ?
N7 C35 C36 113.8(6) . . ?
C34 C35 C36 124.2(7) . . ?
C36 N8 C40 122.1(6) . . ?
C36 N8 Cu3 119.4(5) . . ?
C40 N8 Cu3 118.4(5) . . ?
N8 C36 C37 120.8(7) . . ?
N8 C36 C35 112.4(6) . . ?
C37 C36 C35 126.8(7) . . ?
C38 C37 C36 118.8(7) . . ?
C37 C38 C39 120.3(7) . . ?
C38 C39 C40 119.0(8) . . ?
N8 C40 C39 119.0(7) . . ?
N8 C40 C41 112.9(6) . . ?
C39 C40 C41 128.1(7) . . ?
C45 N9 C41 120.6(6) . . ?
C45 N9 Cu3 126.4(5) . . ?
C41 N9 Cu3 112.8(5) . . ?
N9 C41 C42 120.7(7) . . ?
N9 C41 C40 115.3(6) . . ?
C42 C41 C40 124.0(7) . . ?
C43 C42 C41 118.6(7) . . ?
C42 C43 C44 120.2(7) . . ?
C45 C44 C43 117.5(8) . . ?
N9 C45 C44 122.4(7) . . ?
C46 N10 C50 118.7(8) . . ?
C46 N10 Cu4 126.6(6) . . ?
C50 N10 Cu4 114.6(5) . . ?
N10 C46 C47 122.0(8) . . ?
C48 C47 C46 119.1(8) . . ?
C49 C48 C47 120.2(9) . . ?
C48 C49 C50 118.2(8) . . ?
N10 C50 C49 121.8(8) . . ?
N10 C50 C51 114.3(9) . . ?
C49 C50 C51 123.9(8) . . ?
C55 N11 C51 122.5(8) . . ?
C55 N11 Cu4 119.0(7) . . ?
C51 N11 Cu4 118.4(5) . . ?
N11 C51 C52 120.0(8) . . ?
N11 C51 C50 113.1(8) . . ?
C52 C51 C50 126.8(10) . . ?
C53 C52 C51 118.0(10) . . ?
C52 C53 C54 121.9(9) . . ?
C55 C54 C53 116.5(9) . . ?
N11 C55 C54 121.1(10) . . ?
N11 C55 C56 113.1(7) . . ?
C54 C55 C56 125.7(8) . . ?
C60 N12 C56 118.0(8) . . ?
C60 N12 Cu4 126.7(6) . . ?
C56 N12 Cu4 114.8(7) . . ?
N12 C56 C57 121.9(9) . . ?
N12 C56 C55 113.1(8) . . ?
C57 C56 C55 125.0(8) . . ?
C56 C57 C58 118.9(9) . . ?
C57 C58 C59 120.8(9) . . ?
C60 C59 C58 115.9(10) . . ?
N12 C60 C59 124.4(9) . . ?
O11 C61 C66 111.4(6) . . ?
O11 C61 C62 109.4(5) . . ?
C66 C61 C62 111.3(5) . . ?
O21 C62 C61 105.0(5) . . ?
O21 C62 C63 110.0(5) . . ?
C61 C62 C63 111.7(5) . . ?
O31 C63 C64 107.0(6) . . ?
O31 C63 C62 108.9(5) . . ?
C64 C63 C62 111.3(6) . . ?
O41 C64 C65 107.7(5) . . ?
O41 C64 C63 108.7(5) . . ?
C65 C64 C63 111.6(6) . . ?
O51 C65 C64 108.6(5) . . ?
O51 C65 C66 107.6(6) . . ?
C64 C65 C66 110.1(5) . . ?
O61 C66 C61 109.3(5) . . ?
O61 C66 C65 108.5(5) . . ?
C61 C66 C65 108.1(5) . . ?
O12 P1 O14 112.4(4) . . ?
O12 P1 O13 114.2(3) . . ?
O14 P1 O13 111.3(3) . . ?
O12 P1 O11 109.6(3) . . ?
O14 P1 O11 105.8(3) . . ?
O13 P1 O11 102.8(3) . . ?
O12 P1 K1 38.7(2) . . ?
O14 P1 K1 148.4(3) . . ?
O13 P1 K1 81.6(2) . . ?
O11 P1 K1 98.70(19) . . ?
C61 O11 P1 121.2(4) . . ?
P1 O12 K1 121.3(3) . . ?
P1 O14 Cu4 144.9(3) . . ?
O23 P2 O24 114.8(3) . . ?
O23 P2 O22 111.6(3) . . ?
O24 P2 O22 108.8(3) . . ?
O23 P2 O21 110.7(3) . . ?
O24 P2 O21 108.6(3) . . ?
O22 P2 O21 101.5(3) . . ?
C62 O21 P2 126.9(4) . . ?
P2 O23 Cu3 135.8(3) . . ?
P2 O24 Cu4 137.0(3) . . ?
O33 P3 O32 113.7(3) . . ?
O33 P3 O34 109.7(3) . . ?
O32 P3 O34 112.4(3) . . ?
O33 P3 O31 109.3(3) . . ?
O32 P3 O31 108.8(3) . . ?
O34 P3 O31 102.2(3) . . ?
C63 O31 P3 125.3(4) . . ?
P3 O34 Cu3 128.9(3) . . ?
O42 P4 O44 116.1(3) . . ?
O42 P4 O43 111.9(3) . . ?
O44 P4 O43 108.0(3) . . ?
O42 P4 O41 110.1(3) . . ?
O44 P4 O41 107.7(3) . . ?
O43 P4 O41 102.0(3) . . ?
C64 O41 P4 123.8(4) . . ?
O54 P5 O52 115.8(3) . . ?
O54 P5 O53 114.3(3) . . ?
O52 P5 O53 107.8(3) . . ?
O54 P5 O51 108.9(3) . . ?
O52 P5 O51 106.3(3) . . ?
O53 P5 O51 102.6(3) . . ?
O54 P5 K1 91.0(2) . . ?
O52 P5 K1 148.6(2) . . ?
O53 P5 K1 42.5(2) . . ?
O51 P5 K1 77.6(2) . . ?
C65 O51 P5 125.1(4) . . ?
P5 O52 Cu1 147.5(3) . . ?
P5 O53 Cu2 113.1(3) . . ?
P5 O53 K1 116.5(3) . . ?
Cu2 O53 K1 124.0(2) . . ?
O63 P6 O62 117.6(3) . . ?
O63 P6 O64 108.5(3) . . ?
O62 P6 O64 111.5(3) . . ?
O63 P6 O61 111.2(3) . . ?
O62 P6 O61 102.3(3) . . ?
O64 P6 O61 105.1(3) . . ?
O63 P6 K1 147.4(2) . . ?
O62 P6 K1 54.6(2) . . ?
O64 P6 K1 103.2(2) . . ?
O61 P6 K1 51.48(18) . . ?
C66 O61 P6 122.7(4) . . ?
C66 O61 K1 132.5(4) . . ?
P6 O61 K1 102.5(2) . . ?
P6 O62 K1 101.1(3) . . ?
OW15 OW9 OW10 101.9(12) . . ?
OW9 OW10 OW13 101.0(10) . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        69.76
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         1.716
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.138

#===END

_database_code_depnum_ccdc_archive 'CCDC 1023864'
