# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Wheatley, Andrew'
'Harford, Philip'
'Haywood, Joanna'
'Smith, Matthew'
'Bhawal, Benjamin'
'Raithby, Paul'
'UCHIYAMA, Masanobu'

_publ_contact_author_name        'Wheatley, Andrew'
_publ_contact_author_email       aehw2@cam.ac.uk

_publ_section_title              
;
Expanding the tools available for direct ortho cupration -
targeting lithium phosphidocuprates
;

# Attachment '- compound 1.cif'

data_m
_database_code_depnum_ccdc_archive 'CCDC 859209'
#TrackingRef '- compound 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H60 Cu4 P6, 2(C16 H32 Li O4)'
_chemical_formula_sum            'C104 H124 Cu4 Li2 O8 P6'
_chemical_formula_weight         1955.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3 1 c'
_symmetry_space_group_name_Hall  'P 3 -2c'

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

_cell_length_a                   15.4214(3)
_cell_length_b                   15.4214(3)
_cell_length_c                   25.0344(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5156.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7653
_cell_measurement_theta_min      3.4510
_cell_measurement_theta_max      30.4400

_exptl_crystal_description       hexagon
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3097
_exptl_crystal_size_mid          0.2316
_exptl_crystal_size_min          0.1600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            26194
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.1345
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.4510
_diffrn_reflns_theta_max         30.4400
_reflns_number_total             5271
_reflns_number_gt                5027
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;

_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

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

Refinement of central adamantane-type Cu4P6 structure proved facile, however the thf-solvated lithium
cations was less simple. In each of the Li.4THF a three fold axis passes through the lithium and one of
the thf moieties. The Li and oxygen that lie on the three fold axis were each modelled with 1/3 occupancy
and the carbons making up the THF that is completed by the symmetry operations were modelled with 2/3
occupancy. The oxygen and these carbons were modelled isotropically as the model was not good enough
to support anisotropic refinement. In this THF the alpha carbons were placed riding on the alpha carbons
with 2/3 occupancy. The beta hydrogens were modelled in two position corresponding to the two THF
moieties utalising each carbon. Each of these hydrogens were modelled with 1/3 occupancy.

In one of the Li.4THF the symmetry-completed THFs, the distances were fixed using the DFIX command.

The three remaining THFs were generated from a single whole THF molecule in the asu.
These were modelled anisotropically. Despite the large thermal elipsoids present, attemps at modelling
this disorder proved unproductive.

Despite the cifcheck locating solvent accessible voids, no solvent molecules, or attributable q peaks
were located.

The difference in the calculated and reported structures is due to rounding errors in the 1/3 and 2/3
occupancy atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+16.3542P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_number_reflns         5271
_refine_ls_number_parameters     363
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1772
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.024
_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 0.3333 0.6667 0.22414(6) 0.0260(4) Uani 1 3 d S . .
Cu2 Cu 0.39377(7) 0.80093(7) 0.32447(4) 0.0277(2) Uani 1 1 d . . .
P1 P 0.41190(16) 0.83664(15) 0.23505(8) 0.0285(5) Uani 1 1 d . . .
P2 P 0.50300(16) 0.76044(16) 0.36275(8) 0.0288(5) Uani 1 1 d . . .
C1 C 0.5311(6) 0.9009(7) 0.1987(3) 0.035(2) Uani 1 1 d . . .
C2 C 0.5680(6) 0.8500(7) 0.1700(3) 0.036(2) Uani 1 1 d . . .
H2 H 0.5308 0.7789 0.1698 0.044 Uiso 1 1 calc R . .
C3 C 0.6565(8) 0.8977(9) 0.1416(4) 0.054(3) Uani 1 1 d . . .
H3 H 0.6777 0.8593 0.1216 0.064 Uiso 1 1 calc R . .
C4 C 0.7147(8) 1.0014(9) 0.1421(4) 0.065(4) Uani 1 1 d . . .
H4 H 0.7765 1.0353 0.1234 0.078 Uiso 1 1 calc R . .
C5 C 0.6790(9) 1.0527(8) 0.1709(5) 0.063(3) Uani 1 1 d . . .
H5 H 0.7174 1.1237 0.1718 0.076 Uiso 1 1 calc R . .
C6 C 0.5915(7) 1.0063(7) 0.1979(4) 0.051(3) Uani 1 1 d . . .
H6 H 0.5699 1.0455 0.2168 0.061 Uiso 1 1 calc R . .
C11 C 0.3615(7) 0.9180(6) 0.2128(3) 0.036(2) Uani 1 1 d . . .
C12 C 0.3736(8) 0.9529(7) 0.1615(4) 0.053(3) Uani 1 1 d . . .
H12 H 0.4062 0.9336 0.1359 0.063 Uiso 1 1 calc R . .
C13 C 0.3385(10) 1.0166(8) 0.1469(5) 0.072(4) Uani 1 1 d . . .
H13 H 0.3493 1.0425 0.1115 0.086 Uiso 1 1 calc R . .
C14 C 0.2884(11) 1.0425(9) 0.1828(7) 0.084(5) Uani 1 1 d . . .
H14 H 0.2638 1.0856 0.1724 0.101 Uiso 1 1 calc R . .
C15 C 0.2738(10) 1.0052(10) 0.2345(7) 0.083(5) Uani 1 1 d . . .
H15 H 0.2392 1.0224 0.2600 0.100 Uiso 1 1 calc R . .
C16 C 0.3103(8) 0.9432(7) 0.2484(4) 0.049(2) Uani 1 1 d . . .
H16 H 0.2997 0.9170 0.2836 0.059 Uiso 1 1 calc R . .
C21 C 0.5199(6) 0.7625(7) 0.4354(3) 0.0325(19) Uani 1 1 d . . .
C22 C 0.4779(6) 0.6758(7) 0.4657(3) 0.037(2) Uani 1 1 d . . .
H22 H 0.4409 0.6128 0.4484 0.044 Uiso 1 1 calc R . .
C23 C 0.4888(8) 0.6790(9) 0.5215(4) 0.053(3) Uani 1 1 d . . .
H23 H 0.4587 0.6187 0.5416 0.064 Uiso 1 1 calc R . .
C24 C 0.5423(8) 0.7680(9) 0.5464(4) 0.056(3) Uani 1 1 d . . .
H24 H 0.5500 0.7702 0.5841 0.067 Uiso 1 1 calc R . .
C25 C 0.5850(7) 0.8543(9) 0.5180(4) 0.052(3) Uani 1 1 d . . .
H25 H 0.6219 0.9162 0.5363 0.062 Uiso 1 1 calc R . .
C26 C 0.5766(7) 0.8549(7) 0.4633(4) 0.042(2) Uani 1 1 d . . .
H26 H 0.6083 0.9165 0.4443 0.050 Uiso 1 1 calc R . .
C31 C 0.6350(6) 0.8464(7) 0.3460(3) 0.035(2) Uani 1 1 d . . .
C32 C 0.6631(7) 0.9261(8) 0.3105(3) 0.048(3) Uani 1 1 d . . .
H32 H 0.6136 0.9385 0.2957 0.058 Uiso 1 1 calc R . .
C33 C 0.7619(8) 0.9864(10) 0.2970(4) 0.073(4) Uani 1 1 d . . .
H33 H 0.7788 1.0372 0.2709 0.088 Uiso 1 1 calc R . .
C34 C 0.8342(9) 0.9765(10) 0.3191(5) 0.064(3) Uani 1 1 d . . .
H34 H 0.9020 1.0220 0.3102 0.076 Uiso 1 1 calc R . .
C35 C 0.8108(7) 0.8988(10) 0.3556(4) 0.066(3) Uani 1 1 d . . .
H35 H 0.8624 0.8908 0.3715 0.079 Uiso 1 1 calc R . .
C36 C 0.7131(7) 0.8352(8) 0.3678(4) 0.047(2) Uani 1 1 d . . .
H36 H 0.6969 0.7816 0.3919 0.057 Uiso 1 1 calc R . .
Li1 Li 1.0000 1.0000 0.5185(11) 0.049(7) Uani 1 3 d S . .
O1 O 0.9582(5) 1.0936(6) 0.4981(3) 0.0579(19) Uani 1 1 d . . .
C41 C 0.8608(9) 1.0673(10) 0.4799(6) 0.076(4) Uani 1 1 d . . .
H41A H 0.8112 1.0340 0.5088 0.091 Uiso 1 1 calc R . .
H41B H 0.8416 1.0208 0.4492 0.091 Uiso 1 1 calc R . .
C42 C 0.8639(11) 1.1586(10) 0.4642(6) 0.087(4) Uani 1 1 d . . .
H42A H 0.7976 1.1532 0.4687 0.104 Uiso 1 1 calc R . .
H42B H 0.8853 1.1754 0.4265 0.104 Uiso 1 1 calc R . .
C43 C 0.9405(10) 1.2362(9) 0.5019(5) 0.073(4) Uani 1 1 d . . .
H43A H 0.9754 1.3032 0.4849 0.087 Uiso 1 1 calc R . .
H43B H 0.9085 1.2402 0.5353 0.087 Uiso 1 1 calc R . .
C44 C 1.0110(11) 1.1990(10) 0.5124(5) 0.076(4) Uani 1 1 d . . .
H44A H 1.0723 1.2362 0.4905 0.091 Uiso 1 1 calc R . .
H44B H 1.0303 1.2076 0.5506 0.091 Uiso 1 1 calc R . .
O2 O 1.0000 1.0000 0.5961(6) 0.081(4) Uiso 1 3 d S . .
C51 C 1.088(2) 1.031(2) 0.6265(11) 0.127(10) Uiso 0.67 1 d P . .
H51A H 1.1440 1.0952 0.6130 0.153 Uiso 0.67 1 calc PR . .
H51B H 1.1087 0.9798 0.6266 0.153 Uiso 0.67 1 calc PR . .
C52 C 1.0548(13) 1.0437(14) 0.6817(7) 0.068(5) Uiso 0.67 1 d P . .
H52A H 1.0238 1.0848 0.6884 0.081 Uiso 0.33 1 d P A 1
H52B H 1.1093 1.0660 0.7093 0.081 Uiso 0.33 1 d P B 1
H52C H 1.0909 1.1124 0.6986 0.081 Uiso 0.33 1 d P C 2
H52D H 1.0713 1.0036 0.7050 0.081 Uiso 0.33 1 d P D 2
Li2 Li 0.6667 1.3333 0.3175(10) 0.049(7) Uani 1 3 d S . .
O3 O 0.6003(7) 1.1993(6) 0.3449(4) 0.090(3) Uani 1 1 d . . .
C61 C 0.5037(14) 1.1174(13) 0.3308(9) 0.128(7) Uani 1 1 d . . .
H61A H 0.5104 1.0795 0.3007 0.154 Uiso 1 1 calc R . .
H61B H 0.4594 1.1432 0.3193 0.154 Uiso 1 1 calc R . .
C62 C 0.4588(17) 1.0496(14) 0.3782(9) 0.143(9) Uani 1 1 d . . .
H62A H 0.4277 1.0742 0.4042 0.172 Uiso 1 1 calc R . .
H62B H 0.4115 0.9792 0.3682 0.172 Uiso 1 1 calc R . .
C63 C 0.553(3) 1.065(2) 0.3948(17) 0.26(2) Uani 1 1 d . . .
H63A H 0.5579 1.0060 0.3844 0.313 Uiso 1 1 calc R . .
H63B H 0.5554 1.0691 0.4343 0.313 Uiso 1 1 calc R . .
C64 C 0.6366(15) 1.1514(16) 0.3743(14) 0.227(18) Uani 1 1 d . . .
H64A H 0.6787 1.1948 0.4038 0.272 Uiso 1 1 calc R . .
H64B H 0.6775 1.1328 0.3519 0.272 Uiso 1 1 calc R . .
O4 O 0.6667 1.3333 0.2424(10) 0.203(13) Uiso 1 3 d SD . .
C71 C 0.663(3) 1.4207(14) 0.2165(8) 0.132(10) Uiso 0.67 1 d PD E .
H71A H 0.6092 1.4311 0.2305 0.158 Uiso 0.67 1 calc PR . .
H71B H 0.7284 1.4839 0.2172 0.158 Uiso 0.67 1 calc PR . .
C72 C 0.6394(18) 1.3682(16) 0.1633(7) 0.085(6) Uiso 0.67 1 d PD . .
H72C H 0.6305 1.4104 0.1381 0.102 Uiso 0.33 1 d P E 1
H72D H 0.5752 1.3030 0.1643 0.102 Uiso 0.33 1 d P F 1
H72A H 0.6842 1.4136 0.1412 0.102 Uiso 0.33 1 d P G 2
H72B H 0.5701 1.3582 0.1530 0.102 Uiso 0.33 1 d P H 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0275(5) 0.0275(5) 0.0230(8) 0.000 0.000 0.0137(3)
Cu2 0.0306(6) 0.0309(5) 0.0232(4) 0.0004(4) -0.0037(4) 0.0166(5)
P1 0.0319(11) 0.0251(10) 0.0237(10) 0.0044(8) -0.0016(9) 0.0107(9)
P2 0.0295(11) 0.0344(11) 0.0232(9) 0.0018(9) -0.0020(9) 0.0164(10)
C1 0.033(5) 0.040(5) 0.028(4) 0.006(4) -0.004(4) 0.015(4)
C2 0.032(5) 0.031(5) 0.040(5) 0.006(4) 0.005(4) 0.011(4)
C3 0.047(6) 0.066(7) 0.040(5) 0.009(5) 0.010(5) 0.023(6)
C4 0.035(6) 0.057(7) 0.060(7) 0.033(6) 0.006(5) -0.010(5)
C5 0.065(7) 0.037(6) 0.065(7) 0.018(5) -0.001(6) 0.008(6)
C6 0.048(6) 0.034(5) 0.057(6) 0.012(5) 0.003(5) 0.010(5)
C11 0.045(5) 0.021(4) 0.039(5) 0.003(4) -0.016(4) 0.015(4)
C12 0.071(7) 0.040(5) 0.047(6) -0.001(5) -0.022(5) 0.028(5)
C13 0.076(8) 0.040(6) 0.086(8) 0.027(6) -0.020(7) 0.019(6)
C14 0.077(9) 0.038(6) 0.136(13) 0.014(8) -0.039(9) 0.028(6)
C15 0.064(8) 0.076(9) 0.138(13) 0.054(9) 0.032(8) 0.056(7)
C16 0.051(6) 0.041(5) 0.069(7) 0.007(5) -0.001(5) 0.032(5)
C21 0.037(5) 0.048(5) 0.025(4) 0.002(4) -0.005(4) 0.031(4)
C22 0.027(4) 0.055(6) 0.029(4) 0.002(4) -0.002(4) 0.021(4)
C23 0.055(6) 0.067(7) 0.034(5) 0.008(5) -0.006(5) 0.027(6)
C24 0.058(7) 0.089(9) 0.023(4) -0.010(5) -0.012(5) 0.039(7)
C25 0.040(6) 0.066(7) 0.055(6) -0.024(6) -0.019(5) 0.032(5)
C26 0.038(5) 0.052(6) 0.037(5) -0.010(4) -0.015(4) 0.025(5)
C31 0.032(5) 0.053(6) 0.024(4) -0.007(4) 0.000(4) 0.023(4)
C32 0.030(5) 0.058(6) 0.030(4) 0.008(5) -0.007(4) 0.001(5)
C33 0.052(7) 0.093(9) 0.039(6) 0.012(6) -0.016(5) 0.009(7)
C34 0.046(6) 0.074(8) 0.059(7) -0.015(6) -0.009(6) 0.021(6)
C35 0.026(5) 0.109(10) 0.051(6) -0.003(7) -0.010(5) 0.026(6)
C36 0.041(6) 0.063(7) 0.043(5) 0.006(5) 0.000(4) 0.030(5)
Li1 0.046(10) 0.046(10) 0.054(17) 0.000 0.000 0.023(5)
O1 0.052(4) 0.057(4) 0.069(5) -0.013(4) -0.013(4) 0.031(4)
C41 0.042(6) 0.086(9) 0.090(9) -0.002(7) -0.009(6) 0.024(6)
C42 0.081(10) 0.088(10) 0.113(11) -0.007(9) -0.038(9) 0.058(9)
C43 0.090(9) 0.047(7) 0.085(9) 0.013(6) 0.026(7) 0.037(7)
C44 0.081(9) 0.073(9) 0.079(8) -0.015(7) -0.019(7) 0.043(8)
Li2 0.064(11) 0.064(11) 0.021(12) 0.000 0.000 0.032(5)
O3 0.066(6) 0.055(5) 0.131(10) 0.004(5) -0.022(5) 0.017(5)
C61 0.102(13) 0.081(11) 0.158(18) -0.039(13) 0.003(13) 0.013(10)
C62 0.125(17) 0.084(13) 0.138(17) -0.033(12) 0.042(14) -0.010(12)
C63 0.19(3) 0.13(2) 0.43(6) 0.15(3) 0.01(4) 0.05(2)
C64 0.079(13) 0.111(16) 0.45(5) 0.12(2) -0.05(2) 0.020(12)

_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 P1 2.289(2) . ?
Cu1 P1 2.289(2) 2_665 ?
Cu1 P1 2.289(2) 3_565 ?
Cu2 P2 2.280(2) . ?
Cu2 P1 2.289(2) . ?
Cu2 P2 2.290(2) 2_665 ?
P1 C1 1.835(9) . ?
P1 C11 1.861(8) . ?
P2 C21 1.835(8) . ?
P2 C31 1.838(9) . ?
P2 Cu2 2.290(2) 3_565 ?
C1 C2 1.379(13) . ?
C1 C6 1.412(13) . ?
C2 C3 1.380(13) . ?
C3 C4 1.388(16) . ?
C4 C5 1.372(17) . ?
C5 C6 1.352(15) . ?
C11 C12 1.368(13) . ?
C11 C16 1.369(14) . ?
C12 C13 1.387(16) . ?
C13 C14 1.37(2) . ?
C14 C15 1.39(2) . ?
C15 C16 1.375(14) . ?
C21 C22 1.386(12) . ?
C21 C26 1.428(13) . ?
C22 C23 1.404(12) . ?
C23 C24 1.349(15) . ?
C24 C25 1.355(16) . ?
C25 C26 1.374(14) . ?
C31 C32 1.397(13) . ?
C31 C36 1.410(13) . ?
C32 C33 1.373(14) . ?
C33 C34 1.319(17) . ?
C34 C35 1.404(17) . ?
C35 C36 1.360(15) . ?
Li1 O1 1.921(11) 3_675 ?
Li1 O1 1.921(11) 2_765 ?
Li1 O1 1.921(10) . ?
Li1 O2 1.94(3) . ?
O1 C41 1.420(13) . ?
O1 C44 1.453(14) . ?
C41 C42 1.441(17) . ?
C42 C43 1.518(18) . ?
C43 C44 1.483(17) . ?
O2 C51 1.42(3) . ?
O2 C51 1.42(3) 3_675 ?
O2 C51 1.42(3) 2_765 ?
C51 C52 1.52(3) . ?
C51 C52 1.99(3) 3_675 ?
C52 C52 1.34(3) 3_675 ?
C52 C52 1.34(3) 2_765 ?
C52 C51 1.99(3) 2_765 ?
Li2 O4 1.88(3) . ?
Li2 O3 1.917(12) 2_775 ?
Li2 O3 1.917(12) . ?
Li2 O3 1.917(12) 3_575 ?
O3 C64 1.35(2) . ?
O3 C61 1.435(17) . ?
C61 C62 1.50(3) . ?
C62 C63 1.41(3) . ?
C63 C64 1.41(3) . ?
O4 C71 1.518(9) 3_575 ?
O4 C71 1.518(9) 2_775 ?
O4 C71 1.518(9) . ?
C71 C72 1.507(10) . ?
C72 H72C 0.97(2) . ?
C72 C72 1.44(4) 3_575 ?
C72 C72 1.44(4) 2_775 ?

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
P1 Cu1 P1 118.59(3) . 2_665 ?
P1 Cu1 P1 118.59(3) . 3_565 ?
P1 Cu1 P1 118.59(3) 2_665 3_565 ?
P2 Cu2 P1 117.32(9) . . ?
P2 Cu2 P2 118.74(11) . 2_665 ?
P1 Cu2 P2 118.80(9) . 2_665 ?
C1 P1 C11 97.5(4) . . ?
C1 P1 Cu1 111.9(3) . . ?
C11 P1 Cu1 125.2(3) . . ?
C1 P1 Cu2 125.7(3) . . ?
C11 P1 Cu2 114.4(3) . . ?
Cu1 P1 Cu2 84.85(8) . . ?
C21 P2 C31 96.8(4) . . ?
C21 P2 Cu2 122.0(3) . . ?
C31 P2 Cu2 114.2(3) . . ?
C21 P2 Cu2 116.4(3) . 3_565 ?
C31 P2 Cu2 124.1(3) . 3_565 ?
Cu2 P2 Cu2 85.80(8) . 3_565 ?
C2 C1 C6 115.2(8) . . ?
C2 C1 P1 122.5(7) . . ?
C6 C1 P1 122.3(8) . . ?
C1 C2 C3 123.0(9) . . ?
C2 C3 C4 120.5(11) . . ?
C5 C4 C3 117.0(10) . . ?
C6 C5 C4 122.6(10) . . ?
C5 C6 C1 121.7(11) . . ?
C12 C11 C16 118.9(9) . . ?
C12 C11 P1 121.7(8) . . ?
C16 C11 P1 119.4(7) . . ?
C11 C12 C13 120.2(11) . . ?
C14 C13 C12 120.7(11) . . ?
C13 C14 C15 119.3(11) . . ?
C16 C15 C14 119.1(13) . . ?
C11 C16 C15 121.9(11) . . ?
C22 C21 C26 116.9(8) . . ?
C22 C21 P2 122.2(7) . . ?
C26 C21 P2 120.9(7) . . ?
C21 C22 C23 121.4(9) . . ?
C24 C23 C22 119.7(10) . . ?
C23 C24 C25 120.5(9) . . ?
C24 C25 C26 121.9(10) . . ?
C25 C26 C21 119.6(9) . . ?
C32 C31 C36 116.5(8) . . ?
C32 C31 P2 121.6(7) . . ?
C36 C31 P2 121.9(7) . . ?
C33 C32 C31 120.2(10) . . ?
C34 C33 C32 122.3(11) . . ?
C33 C34 C35 120.0(11) . . ?
C36 C35 C34 118.7(10) . . ?
C35 C36 C31 122.1(10) . . ?
O1 Li1 O1 113.2(7) 3_675 2_765 ?
O1 Li1 O1 113.2(7) 3_675 . ?
O1 Li1 O1 113.2(7) 2_765 . ?
O1 Li1 O2 105.4(9) 3_675 . ?
O1 Li1 O2 105.4(9) 2_765 . ?
O1 Li1 O2 105.4(9) . . ?
C41 O1 C44 108.6(9) . . ?
C41 O1 Li1 125.1(8) . . ?
C44 O1 Li1 124.4(8) . . ?
O1 C41 C42 107.2(11) . . ?
C41 C42 C43 103.4(11) . . ?
C44 C43 C42 103.8(10) . . ?
O1 C44 C43 106.3(10) . . ?
C51 O2 C51 93.8(19) . 3_675 ?
C51 O2 C51 93.8(19) . 2_765 ?
C51 O2 C51 93.8(19) 3_675 2_765 ?
C51 O2 Li1 122.5(14) . . ?
C51 O2 Li1 122.5(14) 3_675 . ?
C51 O2 Li1 122.5(14) 2_765 . ?
O2 C51 C52 102(2) . . ?
O2 C51 C52 81.9(17) . 3_675 ?
C52 C51 C52 42.2(14) . 3_675 ?
C52 C52 C52 60.000(12) 3_675 2_765 ?
C52 C52 C51 88.2(17) 3_675 . ?
C52 C52 C51 110.1(13) 2_765 . ?
C52 C52 C51 87.1(13) 3_675 2_765 ?
C52 C52 C51 49.5(12) 2_765 2_765 ?
C51 C52 C51 70.6(19) . 2_765 ?
O4 Li2 O3 111.0(7) . 2_775 ?
O4 Li2 O3 111.0(7) . . ?
O3 Li2 O3 107.9(8) 2_775 . ?
O4 Li2 O3 111.0(7) . 3_575 ?
O3 Li2 O3 107.9(8) 2_775 3_575 ?
O3 Li2 O3 107.9(8) . 3_575 ?
C64 O3 C61 100.7(14) . . ?
C64 O3 Li2 130.0(11) . . ?
C61 O3 Li2 128.4(12) . . ?
O3 C61 C62 109.4(17) . . ?
C63 C62 C61 92.2(19) . . ?
C62 C63 C64 116(2) . . ?
O3 C64 C63 106.3(19) . . ?
C71 O4 C71 103.1(9) 3_575 2_775 ?
C71 O4 C71 103.1(9) 3_575 . ?
C71 O4 C71 103.1(9) 2_775 . ?
C71 O4 Li2 115.2(8) 3_575 . ?
C71 O4 Li2 115.2(8) 2_775 . ?
C71 O4 Li2 115.2(8) . . ?
C72 C71 O4 90.5(12) . . ?
H72C C72 C72 121(2) . 3_575 ?
H72C C72 C72 137.4(13) . 2_775 ?
C72 C72 C72 60.000(6) 3_575 2_775 ?
H72C C72 C71 107.2(17) . . ?
C72 C72 C71 93.2(18) 3_575 . ?
C72 C72 C71 115.4(8) 2_775 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        23.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.097

# Attachment '- compound 2.CIF'

data_d:\crysta~1\aw1103\aw1103
_database_code_depnum_ccdc_archive 'CCDC 859210'
#TrackingRef '- compound 2.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H52 Cu2 Li2 N2 O4 P2'
_chemical_formula_sum            'C42 H52 Cu2 Li2 N2 O4 P2'
_chemical_formula_weight         851.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3'
_symmetry_space_group_name_Hall  'P 3'

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

_cell_length_a                   18.3517(3)
_cell_length_b                   18.3517(3)
_cell_length_c                   14.0350(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4093.50(15)
_cell_formula_units_Z            3
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    11000
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_reflns_number            17038
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         26.34
_reflns_number_total             8002
_reflns_number_gt                5957
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         8002
_refine_ls_number_parameters     463
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1984
_refine_ls_wR_factor_gt          0.1894
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002

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
Cu2 Cu 0.40939(5) 0.78670(5) 0.76068(6) 0.0520(2) Uani 1 1 d . . .
P2 P 0.47364(11) 0.71781(12) 0.70349(14) 0.0516(4) Uani 1 1 d . . .
C15 C 0.4930(5) 0.7436(5) 0.5750(6) 0.0569(18) Uani 1 1 d . . .
Cu1 Cu 0.62265(5) 1.21325(5) 1.15533(6) 0.0521(3) Uani 1 1 d . . .
P1 P 0.52622(12) 1.24416(12) 1.21276(14) 0.0514(4) Uani 1 1 d . . .
C20 C 0.5413(6) 0.8282(5) 0.5475(6) 0.070(2) Uani 1 1 d . . .
H20A H 0.5674 0.8709 0.5944 0.084 Uiso 1 1 calc R . .
C19 C 0.5509(7) 0.8492(7) 0.4513(8) 0.091(3) Uani 1 1 d . . .
H19A H 0.5850 0.9062 0.4321 0.110 Uiso 1 1 calc R . .
C18 C 0.5101(7) 0.7861(8) 0.3830(7) 0.091(3) Uani 1 1 d . . .
H18A H 0.5145 0.7995 0.3172 0.109 Uiso 1 1 calc R . .
C17 C 0.4646(6) 0.7061(7) 0.4124(7) 0.082(3) Uani 1 1 d . . .
H17A H 0.4362 0.6630 0.3663 0.098 Uiso 1 1 calc R . .
C16 C 0.4577(5) 0.6845(6) 0.5062(6) 0.066(2) Uani 1 1 d . . .
H16A H 0.4276 0.6268 0.5236 0.079 Uiso 1 1 calc R . .
C21 C 0.5786(4) 0.7553(4) 0.7533(6) 0.0527(17) Uani 1 1 d . . .
C26 C 0.6521(5) 0.7831(5) 0.7010(7) 0.065(2) Uani 1 1 d . . .
H26A H 0.6503 0.7871 0.6336 0.077 Uiso 1 1 calc R . .
C25 C 0.7281(5) 0.8053(6) 0.7452(9) 0.081(3) Uani 1 1 d . . .
H25A H 0.7775 0.8258 0.7074 0.098 Uiso 1 1 calc R . .
C24 C 0.7340(5) 0.7985(6) 0.8409(7) 0.074(2) Uani 1 1 d . . .
H24A H 0.7860 0.8129 0.8705 0.089 Uiso 1 1 calc R . .
C23 C 0.6615(5) 0.7700(5) 0.8932(7) 0.066(2) Uani 1 1 d . . .
H23A H 0.6635 0.7646 0.9603 0.079 Uiso 1 1 calc R . .
C22 C 0.5855(5) 0.7490(5) 0.8502(6) 0.062(2) Uani 1 1 d . . .
H22A H 0.5368 0.7296 0.8887 0.075 Uiso 1 1 calc R . .
C9 C 0.5064(5) 1.2506(4) 1.3394(6) 0.0573(18) Uani 1 1 d . . .
C14 C 0.4585(5) 1.2868(5) 1.3693(6) 0.068(2) Uani 1 1 d . . .
H14A H 0.4328 1.3043 1.3229 0.081 Uiso 1 1 calc R . .
C13 C 0.4482(6) 1.2974(6) 1.4644(7) 0.081(3) Uani 1 1 d . . .
H13A H 0.4132 1.3194 1.4830 0.097 Uiso 1 1 calc R . .
C12 C 0.4884(7) 1.2762(8) 1.5328(7) 0.093(3) Uani 1 1 d . . .
H12A H 0.4835 1.2854 1.5985 0.112 Uiso 1 1 calc R . .
C11 C 0.5351(6) 1.2418(7) 1.5038(7) 0.083(3) Uani 1 1 d . . .
H11A H 0.5635 1.2277 1.5505 0.099 Uiso 1 1 calc R . .
C10 C 0.5430(5) 1.2268(6) 1.4107(6) 0.065(2) Uani 1 1 d . . .
H10A H 0.5739 1.1997 1.3941 0.079 Uiso 1 1 calc R . .
C3 C 0.4206(5) 1.1758(4) 1.1633(6) 0.0535(17) Uani 1 1 d . . .
C8 C 0.4137(5) 1.1613(5) 1.0650(6) 0.0606(19) Uani 1 1 d . . .
H8A H 0.4624 1.1894 1.0261 0.073 Uiso 1 1 calc R . .
C7 C 0.3374(5) 1.1072(5) 1.0234(7) 0.069(2) Uani 1 1 d . . .
H7A H 0.3342 1.0994 0.9563 0.082 Uiso 1 1 calc R . .
C6 C 0.2673(5) 1.0650(6) 1.0763(8) 0.079(3) Uani 1 1 d . . .
H6A H 0.2153 1.0270 1.0469 0.094 Uiso 1 1 calc R . .
C5 C 0.2714(5) 1.0773(5) 1.1736(8) 0.074(2) Uani 1 1 d . . .
H5A H 0.2219 1.0489 1.2113 0.088 Uiso 1 1 calc R . .
C4 C 0.3478(5) 1.1311(5) 1.2163(7) 0.065(2) Uani 1 1 d . . .
H4A H 0.3503 1.1376 1.2836 0.078 Uiso 1 1 calc R . .
N2 N 0.4874(5) 0.9011(6) 0.9347(6) 0.092(2) Uani 1 1 d . A .
C2 C 0.4535(5) 0.8557(6) 0.8744(7) 0.068(2) Uani 1 1 d . . .
N1 N 0.5873(6) 1.0994(6) 0.9808(6) 0.094(3) Uani 1 1 d . A .
C1 C 0.5991(5) 1.1452(6) 1.0433(6) 0.068(2) Uani 1 1 d . A .
O1 O 0.5153(5) 1.0473(5) 0.7630(6) 0.105(2) Uani 1 1 d . . .
O3 O 0.4679(5) 0.9519(5) 1.1543(6) 0.100(2) Uani 1 1 d . A .
C30 C 0.5092(8) 1.0125(8) 0.6710(9) 0.111(4) Uani 1 1 d . . .
H30A H 0.4953 0.9531 0.6757 0.133 Uiso 1 1 calc R . .
H30B H 0.5629 1.0447 0.6358 0.133 Uiso 1 1 calc R . .
C35 C 0.4978(9) 0.9889(8) 1.2453(9) 0.109(4) Uani 1 1 d . . .
H35A H 0.5416 1.0489 1.2389 0.131 Uiso 1 1 calc R . .
H35B H 0.5217 0.9590 1.2804 0.131 Uiso 1 1 calc R . .
O2 O 0.6713(5) 1.0398(6) 0.8212(9) 0.143(4) Uani 1 1 d . . .
C38 C 0.3895(7) 0.9511(8) 1.1317(11) 0.106(4) Uani 1 1 d . . .
H38A H 0.3553 0.9070 1.0845 0.128 Uiso 1 1 calc R . .
H38B H 0.4002 1.0065 1.1082 0.128 Uiso 1 1 calc R . .
C29 C 0.4395(9) 1.0188(9) 0.6215(9) 0.113(4) Uani 1 1 d . . .
H29A H 0.4589 1.0469 0.5590 0.135 Uiso 1 1 calc R . .
H29B H 0.3903 0.9621 0.6112 0.135 Uiso 1 1 calc R . .
C37 C 0.3474(9) 0.9305(9) 1.2318(10) 0.118(4) Uani 1 1 d . . .
H37A H 0.3057 0.9496 1.2377 0.141 Uiso 1 1 calc R . .
H37B H 0.3197 0.8696 1.2459 0.141 Uiso 1 1 calc R . .
C36 C 0.4222(9) 0.9805(9) 1.2954(9) 0.106(3) Uani 1 1 d . . .
H36A H 0.4293 1.0368 1.3080 0.127 Uiso 1 1 calc R . .
H36B H 0.4143 0.9512 1.3570 0.127 Uiso 1 1 calc R . .
C27 C 0.4407(7) 1.0506(8) 0.7802(9) 0.098(3) Uani 1 1 d . . .
H27A H 0.4513 1.0963 0.8255 0.118 Uiso 1 1 calc R . .
H27B H 0.3956 0.9965 0.8060 0.118 Uiso 1 1 calc R . .
C28 C 0.4175(8) 1.0679(9) 0.6836(11) 0.116(4) Uani 1 1 d . . .
H28A H 0.3567 1.0488 0.6797 0.139 Uiso 1 1 calc R . .
H28B H 0.4503 1.1285 0.6678 0.139 Uiso 1 1 calc R . .
Li2 Li 0.5413(14) 0.9758(15) 1.043(2) 0.139(10) Uani 1 1 d . . .
Li1 Li 0.5615(14) 1.0224(16) 0.870(2) 0.130(9) Uani 1 1 d . A .
O4 O 0.6324(6) 0.9628(5) 1.0905(7) 0.120(3) Uiso 0.50 1 d PD A 1
C39 C 0.6984(14) 1.0213(14) 1.1488(17) 0.104(5) Uiso 0.50 1 d PD A 1
H39A H 0.6817 1.0581 1.1825 0.124 Uiso 0.50 1 calc PR A 1
H39B H 0.7494 1.0569 1.1104 0.124 Uiso 0.50 1 calc PR A 1
C40 C 0.714(3) 0.9708(19) 1.216(2) 0.179(11) Uiso 0.50 1 d PD A 1
H40A H 0.6786 0.9591 1.2735 0.215 Uiso 0.50 1 calc PR A 1
H40B H 0.7737 0.9996 1.2351 0.215 Uiso 0.50 1 calc PR A 1
C41 C 0.6910(16) 0.8926(14) 1.1645(19) 0.112(6) Uiso 0.50 1 d PD A 1
H41A H 0.7387 0.8982 1.1259 0.135 Uiso 0.50 1 calc PR A 1
H41B H 0.6727 0.8447 1.2090 0.135 Uiso 0.50 1 calc PR A 1
C42 C 0.6217(9) 0.8819(9) 1.1039(12) 0.132(5) Uiso 0.50 1 d PD A 1
H42A H 0.6233 0.8569 1.0420 0.158 Uiso 0.50 1 calc PR A 1
H42B H 0.5670 0.8445 1.1350 0.158 Uiso 0.50 1 calc PR A 1
C31 C 0.6703(18) 0.9762(19) 0.761(2) 0.111(6) Uiso 0.50 1 d PD B 1
H31A H 0.6257 0.9565 0.7119 0.133 Uiso 0.50 1 calc PR B 1
H31B H 0.6646 0.9276 0.7980 0.133 Uiso 0.50 1 calc PR B 1
C32 C 0.7545(18) 1.0271(19) 0.721(3) 0.168(10) Uiso 0.50 1 d PD B 1
H32A H 0.7868 0.9981 0.7329 0.202 Uiso 0.50 1 calc PR B 1
H32B H 0.7491 1.0297 0.6508 0.202 Uiso 0.50 1 calc PR B 1
C33 C 0.8028(18) 1.1127(17) 0.757(2) 0.113(6) Uiso 0.50 1 d PD B 1
H33A H 0.8301 1.1544 0.7052 0.136 Uiso 0.50 1 calc PR B 1
H33B H 0.8455 1.1188 0.8043 0.136 Uiso 0.50 1 calc PR B 1
C34 C 0.7327(17) 1.1186(19) 0.802(2) 0.107(5) Uiso 0.50 1 d PD B 1
H34A H 0.7521 1.1523 0.8607 0.128 Uiso 0.50 1 calc PR B 1
H34B H 0.7117 1.1460 0.7573 0.128 Uiso 0.50 1 calc PR B 1
O4' O 0.6324(6) 0.9628(5) 1.0905(7) 0.120(3) Uiso 0.50 1 d PD A 2
C39' C 0.7161(11) 1.0254(13) 1.1110(19) 0.104(5) Uiso 0.50 1 d PD A 2
H39C H 0.7183 1.0743 1.1436 0.124 Uiso 0.50 1 calc PR A 2
H39D H 0.7508 1.0448 1.0525 0.124 Uiso 0.50 1 calc PR A 2
C40' C 0.744(2) 0.9781(19) 1.177(3) 0.179(11) Uiso 0.50 1 d PD A 2
H40C H 0.7140 0.9623 1.2382 0.215 Uiso 0.50 1 calc PR A 2
H40D H 0.8060 1.0083 1.1875 0.215 Uiso 0.50 1 calc PR A 2
C41' C 0.7149(13) 0.9034(14) 1.108(2) 0.112(6) Uiso 0.50 1 d PD A 2
H41C H 0.7212 0.8571 1.1352 0.135 Uiso 0.50 1 calc PR A 2
H41D H 0.7431 0.9203 1.0453 0.135 Uiso 0.50 1 calc PR A 2
C42' C 0.6217(9) 0.8819(9) 1.1039(12) 0.132(5) Uiso 0.50 1 d PD A 2
H42C H 0.5913 0.8441 1.0499 0.158 Uiso 0.50 1 calc PR A 2
H42D H 0.5917 0.8561 1.1641 0.158 Uiso 0.50 1 calc PR A 2
C31' C 0.6898(17) 0.9743(19) 0.794(2) 0.111(6) Uiso 0.50 1 d PD B 2
H31C H 0.6859 0.9660 0.7244 0.133 Uiso 0.50 1 calc PR B 2
H31D H 0.6504 0.9203 0.8255 0.133 Uiso 0.50 1 calc PR B 2
C32' C 0.7769(17) 1.0059(18) 0.828(3) 0.168(10) Uiso 0.50 1 d PD B 2
H32C H 0.7772 0.9924 0.8961 0.202 Uiso 0.50 1 calc PR B 2
H32D H 0.8044 0.9805 0.7908 0.202 Uiso 0.50 1 calc PR B 2
C33' C 0.8204(17) 1.0976(15) 0.813(2) 0.113(6) Uiso 0.50 1 d PD B 2
H33C H 0.8419 1.1125 0.7475 0.136 Uiso 0.50 1 calc PR B 2
H33D H 0.8681 1.1268 0.8584 0.136 Uiso 0.50 1 calc PR B 2
C34' C 0.7539(17) 1.1205(18) 0.833(2) 0.107(5) Uiso 0.50 1 d PD B 2
H34C H 0.7596 1.1431 0.8980 0.128 Uiso 0.50 1 calc PR B 2
H34D H 0.7582 1.1634 0.7867 0.128 Uiso 0.50 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu2 0.0534(5) 0.0552(5) 0.0469(5) -0.0019(4) 0.0013(4) 0.0268(4)
P2 0.0510(10) 0.0567(10) 0.0469(11) 0.0001(8) 0.0018(8) 0.0267(9)
C15 0.058(4) 0.067(5) 0.049(5) -0.003(4) 0.003(3) 0.034(4)
Cu1 0.0551(5) 0.0551(5) 0.0471(5) -0.0021(4) -0.0030(4) 0.0284(4)
P1 0.0513(10) 0.0531(10) 0.0471(11) 0.0026(8) 0.0013(8) 0.0240(8)
C20 0.085(6) 0.070(5) 0.054(5) 0.003(4) 0.004(4) 0.038(5)
C19 0.098(7) 0.085(6) 0.087(8) 0.021(6) 0.026(6) 0.043(6)
C18 0.088(6) 0.124(9) 0.051(6) 0.005(6) 0.005(5) 0.046(7)
C17 0.091(6) 0.102(7) 0.051(5) -0.004(5) 0.010(5) 0.047(6)
C16 0.059(4) 0.071(5) 0.056(5) -0.006(4) 0.014(4) 0.025(4)
C21 0.053(4) 0.050(4) 0.055(5) -0.006(3) -0.004(3) 0.026(3)
C26 0.055(5) 0.070(5) 0.063(5) 0.000(4) -0.003(4) 0.027(4)
C25 0.051(5) 0.083(6) 0.112(9) -0.003(5) 0.007(5) 0.034(4)
C24 0.058(5) 0.084(6) 0.079(7) -0.004(5) -0.011(4) 0.034(4)
C23 0.056(5) 0.071(5) 0.065(5) 0.002(4) -0.006(4) 0.029(4)
C22 0.053(4) 0.062(4) 0.065(5) -0.005(4) 0.009(4) 0.023(4)
C9 0.057(4) 0.050(4) 0.057(5) 0.009(3) 0.006(4) 0.021(3)
C14 0.068(5) 0.082(5) 0.056(5) 0.002(4) 0.002(4) 0.040(4)
C13 0.088(6) 0.091(6) 0.065(6) 0.002(5) 0.022(5) 0.046(5)
C12 0.101(7) 0.118(8) 0.059(6) 0.008(6) 0.015(6) 0.054(7)
C11 0.082(6) 0.100(7) 0.058(6) 0.016(5) 0.008(5) 0.039(5)
C10 0.063(5) 0.079(5) 0.050(5) 0.013(4) 0.008(4) 0.033(4)
C3 0.058(4) 0.051(4) 0.057(5) 0.004(3) -0.004(4) 0.031(4)
C8 0.058(4) 0.060(4) 0.064(5) 0.002(4) 0.002(4) 0.029(4)
C7 0.062(5) 0.067(5) 0.068(5) -0.015(4) -0.014(4) 0.025(4)
C6 0.052(5) 0.065(5) 0.097(8) -0.012(5) -0.016(5) 0.013(4)
C5 0.054(5) 0.057(5) 0.095(8) 0.011(5) 0.005(5) 0.017(4)
C4 0.052(4) 0.070(5) 0.066(5) -0.003(4) 0.001(4) 0.024(4)
N2 0.090(5) 0.110(6) 0.084(6) -0.041(5) -0.016(5) 0.054(5)
C2 0.064(5) 0.078(5) 0.069(6) -0.025(5) -0.012(4) 0.041(4)
N1 0.096(6) 0.117(6) 0.080(6) -0.037(5) -0.022(5) 0.060(5)
C1 0.063(5) 0.084(6) 0.059(5) -0.015(5) -0.012(4) 0.039(4)
O1 0.101(5) 0.122(6) 0.089(6) -0.032(4) -0.001(4) 0.055(5)
O3 0.103(5) 0.102(5) 0.101(6) -0.026(4) -0.021(4) 0.055(4)
C30 0.119(9) 0.106(8) 0.088(9) -0.015(7) 0.021(7) 0.041(7)
C35 0.145(11) 0.109(8) 0.087(9) -0.015(7) -0.034(8) 0.074(8)
O2 0.089(5) 0.138(8) 0.201(11) -0.069(7) -0.013(6) 0.057(5)
C38 0.086(7) 0.100(8) 0.131(11) -0.003(7) -0.024(7) 0.044(6)
C29 0.122(10) 0.124(10) 0.081(8) 0.009(7) -0.005(7) 0.054(8)
C37 0.131(11) 0.104(9) 0.122(12) 0.014(8) 0.004(9) 0.062(8)
C36 0.131(10) 0.118(9) 0.079(8) 0.004(7) 0.015(7) 0.070(8)
C27 0.095(7) 0.092(7) 0.107(9) 0.004(6) 0.028(6) 0.047(6)
C28 0.109(9) 0.109(9) 0.121(11) 0.020(8) 0.025(8) 0.049(8)
Li2 0.105(14) 0.112(15) 0.21(3) -0.086(17) -0.033(15) 0.062(12)
Li1 0.104(14) 0.138(17) 0.17(2) -0.081(17) -0.049(14) 0.074(13)

_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
Cu2 C2 1.945(9) . ?
Cu2 P2 2.256(2) 2_665 ?
Cu2 P2 2.264(2) . ?
P2 C21 1.829(7) . ?
P2 C15 1.853(8) . ?
P2 Cu2 2.256(2) 3_565 ?
C15 C16 1.352(11) . ?
C15 C20 1.402(12) . ?
Cu1 C1 1.919(9) . ?
Cu1 P1 2.260(2) . ?
Cu1 P1 2.265(2) 2_775 ?
P1 C9 1.830(8) . ?
P1 C3 1.839(8) . ?
P1 Cu1 2.265(2) 3_575 ?
C20 C19 1.391(13) . ?
C20 H20A 0.9500 . ?
C19 C18 1.398(15) . ?
C19 H19A 0.9500 . ?
C18 C17 1.340(15) . ?
C18 H18A 0.9500 . ?
C17 C16 1.363(13) . ?
C17 H17A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C22 1.376(11) . ?
C21 C26 1.389(11) . ?
C26 C25 1.389(13) . ?
C26 H26A 0.9500 . ?
C25 C24 1.359(14) . ?
C25 H25A 0.9500 . ?
C24 C23 1.373(13) . ?
C24 H24A 0.9500 . ?
C23 C22 1.386(12) . ?
C23 H23A 0.9500 . ?
C22 H22A 0.9500 . ?
C9 C10 1.392(11) . ?
C9 C14 1.405(12) . ?
C14 C13 1.376(12) . ?
C14 H14A 0.9500 . ?
C13 C12 1.381(15) . ?
C13 H13A 0.9500 . ?
C12 C11 1.356(15) . ?
C12 H12A 0.9500 . ?
C11 C10 1.358(13) . ?
C11 H11A 0.9500 . ?
C10 H10A 0.9500 . ?
C3 C4 1.384(11) . ?
C3 C8 1.399(11) . ?
C8 C7 1.377(12) . ?
C8 H8A 0.9500 . ?
C7 C6 1.345(13) . ?
C7 H7A 0.9500 . ?
C6 C5 1.381(13) . ?
C6 H6A 0.9500 . ?
C5 C4 1.383(12) . ?
C5 H5A 0.9500 . ?
C4 H4A 0.9500 . ?
N2 C2 1.131(10) . ?
N2 Li2 1.96(2) . ?
N2 Li1 2.15(3) . ?
C2 Li1 2.69(3) . ?
N1 C1 1.157(11) . ?
N1 Li1 2.00(2) . ?
N1 Li2 2.17(3) . ?
C1 Li2 2.74(3) . ?
O1 C30 1.420(14) . ?
O1 C27 1.422(13) . ?
O1 Li1 1.89(3) . ?
O3 C35 1.421(13) . ?
O3 C38 1.466(13) . ?
O3 Li2 1.96(3) . ?
C30 C29 1.510(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C35 C36 1.492(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O2 C34 1.34(3) . ?
O2 C31 1.43(3) . ?
O2 C31' 1.45(3) . ?
O2 C34' 1.51(3) . ?
O2 Li1 1.99(2) . ?
C38 C37 1.556(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C29 C28 1.448(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C37 C36 1.505(19) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C27 C28 1.501(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
Li2 O4 1.92(3) . ?
Li2 Li1 2.55(4) . ?
O4 C42 1.409(13) . ?
O4 C39 1.411(16) . ?
C39 C40 1.44(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.47(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.459(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C31 C32 1.46(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.46(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.48(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C39' C40' 1.52(2) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' C41' 1.53(2) . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C31' C32' 1.48(3) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' C33' 1.47(3) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33' C34' 1.50(3) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?

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
C2 Cu2 P2 119.8(2) . 2_665 ?
C2 Cu2 P2 119.4(2) . . ?
P2 Cu2 P2 119.74(10) 2_665 . ?
C21 P2 C15 104.2(4) . . ?
C21 P2 Cu2 112.7(3) . 3_565 ?
C15 P2 Cu2 124.2(3) . 3_565 ?
C21 P2 Cu2 113.5(2) . . ?
C15 P2 Cu2 106.8(2) . . ?
Cu2 P2 Cu2 95.40(8) 3_565 . ?
C16 C15 C20 118.4(8) . . ?
C16 C15 P2 122.4(6) . . ?
C20 C15 P2 119.1(6) . . ?
C1 Cu1 P1 120.4(3) . . ?
C1 Cu1 P1 118.9(3) . 2_775 ?
P1 Cu1 P1 119.69(10) . 2_775 ?
C9 P1 C3 103.6(4) . . ?
C9 P1 Cu1 124.6(3) . . ?
C3 P1 Cu1 112.6(3) . . ?
C9 P1 Cu1 106.8(2) . 3_575 ?
C3 P1 Cu1 113.9(2) . 3_575 ?
Cu1 P1 Cu1 95.31(8) . 3_575 ?
C19 C20 C15 119.8(8) . . ?
C19 C20 H20A 120.1 . . ?
C15 C20 H20A 120.1 . . ?
C20 C19 C18 119.6(10) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C17 C18 C19 118.7(10) . . ?
C17 C18 H18A 120.7 . . ?
C19 C18 H18A 120.7 . . ?
C18 C17 C16 122.1(10) . . ?
C18 C17 H17A 118.9 . . ?
C16 C17 H17A 118.9 . . ?
C15 C16 C17 121.3(9) . . ?
C15 C16 H16A 119.3 . . ?
C17 C16 H16A 119.3 . . ?
C22 C21 C26 116.0(7) . . ?
C22 C21 P2 118.1(6) . . ?
C26 C21 P2 125.6(6) . . ?
C21 C26 C25 121.4(9) . . ?
C21 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C24 C25 C26 121.9(9) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C25 C24 C23 117.3(8) . . ?
C25 C24 H24A 121.4 . . ?
C23 C24 H24A 121.4 . . ?
C24 C23 C22 121.4(9) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C21 C22 C23 122.0(7) . . ?
C21 C22 H22A 119.0 . . ?
C23 C22 H22A 119.0 . . ?
C10 C9 C14 116.6(8) . . ?
C10 C9 P1 122.4(6) . . ?
C14 C9 P1 120.8(6) . . ?
C13 C14 C9 121.3(8) . . ?
C13 C14 H14A 119.3 . . ?
C9 C14 H14A 119.3 . . ?
C14 C13 C12 120.2(9) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C11 C12 C13 118.3(10) . . ?
C11 C12 H12A 120.8 . . ?
C13 C12 H12A 120.8 . . ?
C12 C11 C10 122.7(10) . . ?
C12 C11 H11A 118.7 . . ?
C10 C11 H11A 118.7 . . ?
C11 C10 C9 120.7(9) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C4 C3 C8 116.6(7) . . ?
C4 C3 P1 125.3(7) . . ?
C8 C3 P1 117.8(6) . . ?
C7 C8 C3 121.2(8) . . ?
C7 C8 H8A 119.4 . . ?
C3 C8 H8A 119.4 . . ?
C6 C7 C8 121.1(9) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C7 C6 C5 119.6(8) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C5 C4 119.9(8) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C4 C3 121.6(9) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C2 N2 Li2 177.0(13) . . ?
C2 N2 Li1 106.0(10) . . ?
Li2 N2 Li1 76.6(11) . . ?
N2 C2 Cu2 172.0(9) . . ?
N2 C2 Li1 50.1(9) . . ?
Cu2 C2 Li1 123.4(8) . . ?
C1 N1 Li1 176.3(11) . . ?
C1 N1 Li2 106.6(11) . . ?
Li1 N1 Li2 75.2(11) . . ?
N1 C1 Cu1 173.3(9) . . ?
N1 C1 Li2 49.5(9) . . ?
Cu1 C1 Li2 124.9(8) . . ?
C30 O1 C27 108.3(9) . . ?
C30 O1 Li1 123.8(10) . . ?
C27 O1 Li1 115.8(10) . . ?
C35 O3 C38 110.0(9) . . ?
C35 O3 Li2 123.3(10) . . ?
C38 O3 Li2 113.1(11) . . ?
O1 C30 C29 105.2(10) . . ?
O1 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
O1 C30 H30B 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
O3 C35 C36 104.9(10) . . ?
O3 C35 H35A 110.8 . . ?
C36 C35 H35A 110.8 . . ?
O3 C35 H35B 110.8 . . ?
C36 C35 H35B 110.8 . . ?
H35A C35 H35B 108.8 . . ?
C34 O2 C31 114.7(19) . . ?
C34 O2 C31' 114.8(17) . . ?
C31 O2 C31' 23.9(17) . . ?
C34 O2 C34' 22.3(18) . . ?
C31 O2 C34' 117.4(16) . . ?
C31' O2 C34' 107.7(17) . . ?
C34 O2 Li1 118.6(15) . . ?
C31 O2 Li1 118.0(14) . . ?
C31' O2 Li1 126.2(15) . . ?
C34' O2 Li1 124.1(12) . . ?
O3 C38 C37 100.0(10) . . ?
O3 C38 H38A 111.8 . . ?
C37 C38 H38A 111.8 . . ?
O3 C38 H38B 111.8 . . ?
C37 C38 H38B 111.8 . . ?
H38A C38 H38B 109.5 . . ?
C28 C29 C30 106.4(11) . . ?
C28 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
C28 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.6 . . ?
C36 C37 C38 101.3(11) . . ?
C36 C37 H37A 111.5 . . ?
C38 C37 H37A 111.5 . . ?
C36 C37 H37B 111.5 . . ?
C38 C37 H37B 111.5 . . ?
H37A C37 H37B 109.3 . . ?
C35 C36 C37 107.5(11) . . ?
C35 C36 H36A 110.2 . . ?
C37 C36 H36A 110.2 . . ?
C35 C36 H36B 110.2 . . ?
C37 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O1 C27 C28 103.6(9) . . ?
O1 C27 H27A 111.0 . . ?
C28 C27 H27A 111.0 . . ?
O1 C27 H27B 111.0 . . ?
C28 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
C29 C28 C27 102.5(11) . . ?
C29 C28 H28A 111.3 . . ?
C27 C28 H28A 111.3 . . ?
C29 C28 H28B 111.3 . . ?
C27 C28 H28B 111.3 . . ?
H28A C28 H28B 109.2 . . ?
O4 Li2 N2 110.3(10) . . ?
O4 Li2 O3 104.0(17) . . ?
N2 Li2 O3 114.4(12) . . ?
O4 Li2 N1 111.2(12) . . ?
N2 Li2 N1 102.4(15) . . ?
O3 Li2 N1 114.8(9) . . ?
O4 Li2 Li1 112.4(14) . . ?
N2 Li2 Li1 55.1(10) . . ?
O3 Li2 Li1 143.5(13) . . ?
N1 Li2 Li1 49.3(9) . . ?
O4 Li2 C1 105.9(9) . . ?
N2 Li2 C1 124.7(16) . . ?
O3 Li2 C1 95.0(7) . . ?
N1 Li2 C1 23.9(3) . . ?
Li1 Li2 C1 73.2(10) . . ?
O1 Li1 O2 103.3(15) . . ?
O1 Li1 N1 115.1(12) . . ?
O2 Li1 N1 106.8(10) . . ?
O1 Li1 N2 117.4(10) . . ?
O2 Li1 N2 112.1(12) . . ?
N1 Li1 N2 101.8(14) . . ?
O1 Li1 Li2 146.4(13) . . ?
O2 Li1 Li2 110.3(12) . . ?
N1 Li1 Li2 55.5(9) . . ?
N2 Li1 Li2 48.3(8) . . ?
O1 Li1 C2 97.5(8) . . ?
O2 Li1 C2 107.6(9) . . ?
N1 Li1 C2 124.4(15) . . ?
N2 Li1 C2 23.9(4) . . ?
Li2 Li1 C2 72.2(10) . . ?
C42 O4 C39 109.8(14) . . ?
C42 O4 Li2 120.4(11) . . ?
C39 O4 Li2 125.1(14) . . ?
O4 C39 C40 104.9(15) . . ?
O4 C39 H39A 110.7 . . ?
C40 C39 H39A 110.8 . . ?
O4 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.8 . . ?
C39 C40 C41 104.9(17) . . ?
C39 C40 H40A 110.8 . . ?
C41 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
C41 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
C42 C41 C40 102.8(13) . . ?
C42 C41 H41A 111.2 . . ?
C40 C41 H41A 111.2 . . ?
C42 C41 H41B 111.2 . . ?
C40 C41 H41B 111.2 . . ?
H41A C41 H41B 109.1 . . ?
O4 C42 C41 106.5(12) . . ?
O4 C42 H42A 110.4 . . ?
C41 C42 H42A 110.4 . . ?
O4 C42 H42B 110.4 . . ?
C41 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
O2 C31 C32 97(2) . . ?
O2 C31 H31A 112.3 . . ?
C32 C31 H31A 112.3 . . ?
O2 C31 H31B 112.3 . . ?
C32 C31 H31B 112.3 . . ?
H31A C31 H31B 109.9 . . ?
C33 C32 C31 116(3) . . ?
C33 C32 H32A 108.4 . . ?
C31 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C31 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 C34 98(2) . . ?
C32 C33 H33A 112.1 . . ?
C34 C33 H33A 112.1 . . ?
C32 C33 H33B 112.1 . . ?
C34 C33 H33B 112.1 . . ?
H33A C33 H33B 109.7 . . ?
O2 C34 C33 107(2) . . ?
O2 C34 H34A 110.2 . . ?
C33 C34 H34A 110.2 . . ?
O2 C34 H34B 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C40' C39' H39C 111.4 . . ?
C40' C39' H39D 111.4 . . ?
H39C C39' H39D 109.3 . . ?
C39' C40' C41' 93.4(18) . . ?
C39' C40' H40C 113.0 . . ?
C41' C40' H40C 113.0 . . ?
C39' C40' H40D 113.0 . . ?
C41' C40' H40D 113.0 . . ?
H40C C40' H40D 110.4 . . ?
C40' C41' H41C 112.6 . . ?
C40' C41' H41D 112.6 . . ?
H41C C41' H41D 110.1 . . ?
O2 C31' C32' 104(2) . . ?
O2 C31' H31C 110.9 . . ?
C32' C31' H31C 110.9 . . ?
O2 C31' H31D 110.9 . . ?
C32' C31' H31D 110.9 . . ?
H31C C31' H31D 108.9 . . ?
C33' C32' C31' 105(3) . . ?
C33' C32' H32C 110.6 . . ?
C31' C32' H32C 110.6 . . ?
C33' C32' H32D 110.7 . . ?
C31' C32' H32D 110.7 . . ?
H32C C32' H32D 108.8 . . ?
C32' C33' C34' 104(2) . . ?
C32' C33' H33C 110.9 . . ?
C34' C33' H33C 110.9 . . ?
C32' C33' H33D 111.0 . . ?
C34' C33' H33D 111.0 . . ?
H33C C33' H33D 109.0 . . ?
O2 C34' C33' 105(2) . . ?
O2 C34' H34C 110.7 . . ?
C33' C34' H34C 110.7 . . ?
O2 C34' H34D 110.7 . . ?
C33' C34' H34D 110.7 . . ?
H34C C34' H34D 108.8 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.34
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.129

# Attachment '- compound 3.CIF'

data_d:\crysta~1\aw1009\aw1009
_database_code_depnum_ccdc_archive 'CCDC 859211'
#TrackingRef '- compound 3.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H120 Cu2 Li2 O4 P4'
_chemical_formula_sum            'C64 H120 Cu2 Li2 O4 P4'
_chemical_formula_weight         1218.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.03790(10)
_cell_length_b                   16.0222(2)
_cell_length_c                   20.8778(3)
_cell_angle_alpha                77.1870(10)
_cell_angle_beta                 82.6640(10)
_cell_angle_gamma                75.7050(10)
_cell_volume                     3478.45(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    34264
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.88

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_reflns_number            53328
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.87
_reflns_number_total             16555
_reflns_number_gt                10332
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+1.9463P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16555
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
Cu2 Cu 0.98632(3) 0.71767(2) 0.256597(15) 0.02829(9) Uani 1 1 d . . .
Cu1 Cu 1.00749(3) 0.22072(2) 0.236534(16) 0.02936(9) Uani 1 1 d . . .
O1 O 1.13181(19) 0.47851(14) 0.18558(11) 0.0502(6) Uani 1 1 d . . .
O2 O 1.0565(2) 0.41289(13) 0.32989(11) 0.0562(6) Uani 1 1 d . . .
O4 O 0.85879(18) 1.00159(13) 0.30453(11) 0.0475(5) Uani 1 1 d . . .
O3 O 0.9419(2) 0.99422(14) 0.16284(11) 0.0526(6) Uani 1 1 d . . .
C50 C 1.3360(4) 0.4105(3) 0.1565(3) 0.1022(18) Uani 1 1 d . . .
H1A H 1.3683 0.3650 0.1946 0.123 Uiso 1 1 calc R . .
H1B H 1.3879 0.3972 0.1161 0.123 Uiso 1 1 calc R . .
Li1 Li 0.9755(4) 0.4702(3) 0.2454(2) 0.0323(10) Uani 1 1 d . . .
Li2 Li 1.0186(4) 0.9714(3) 0.2493(2) 0.0351(11) Uani 1 1 d . . .
C54 C 1.1836(4) 0.4030(3) 0.4126(2) 0.0833(14) Uani 1 1 d . . .
H2A H 1.1693 0.3963 0.4611 0.100 Uiso 1 1 calc R . .
H2B H 1.2538 0.4328 0.3973 0.100 Uiso 1 1 calc R . .
P1 P 1.13889(6) 0.08906(4) 0.25576(3) 0.02886(16) Uani 1 1 d . . .
P3 P 0.86339(6) 0.63236(4) 0.24330(3) 0.02731(16) Uani 1 1 d . . .
P4 P 1.10903(6) 0.80376(4) 0.26870(3) 0.02776(16) Uani 1 1 d . . .
P2 P 0.87194(6) 0.35109(4) 0.22459(3) 0.02701(15) Uani 1 1 d . . .
C56 C 1.1247(4) 0.3242(2) 0.3446(2) 0.0815(14) Uani 1 1 d . . .
H3A H 1.1708 0.3066 0.3041 0.098 Uiso 1 1 calc R . .
H3B H 1.0662 0.2851 0.3622 0.098 Uiso 1 1 calc R . .
C55 C 1.2124(4) 0.3159(3) 0.3932(2) 0.0724(12) Uani 1 1 d . . .
H4A H 1.3000 0.3015 0.3740 0.087 Uiso 1 1 calc R . .
H4B H 1.2007 0.2692 0.4318 0.087 Uiso 1 1 calc R . .
C51 C 1.3377(3) 0.4991(3) 0.1659(2) 0.0656(10) Uani 1 1 d . . .
H5A H 1.3979 0.4952 0.1983 0.079 Uiso 1 1 calc R . .
H5B H 1.3616 0.5360 0.1238 0.079 Uiso 1 1 calc R . .
C52 C 1.2095(3) 0.5359(3) 0.1903(2) 0.0699(11) Uani 1 1 d . . .
H6A H 1.2080 0.5416 0.2366 0.084 Uiso 1 1 calc R . .
H6B H 1.1781 0.5950 0.1636 0.084 Uiso 1 1 calc R . .
C53 C 1.0689(4) 0.4542(2) 0.38060(18) 0.0604(10) Uani 1 1 d . . .
H7A H 0.9949 0.4552 0.4129 0.072 Uiso 1 1 calc R . .
H7B H 1.0761 0.5155 0.3624 0.072 Uiso 1 1 calc R . .
C49 C 1.2020(3) 0.4138(2) 0.15041(18) 0.0529(9) Uani 1 1 d . . .
H8A H 1.1830 0.4301 0.1036 0.063 Uiso 1 1 calc R . .
H8B H 1.1822 0.3560 0.1697 0.063 Uiso 1 1 calc R . .
C4 C 1.2164(3) -0.0252(2) 0.47883(15) 0.0531(9) Uani 1 1 d . . .
H9A H 1.2454 -0.0312 0.5229 0.064 Uiso 1 1 calc R . .
H9B H 1.1746 -0.0738 0.4804 0.064 Uiso 1 1 calc R . .
C16 C 0.7829(3) 0.3446(2) 0.01055(15) 0.0473(8) Uani 1 1 d . . .
H10A H 0.7444 0.3637 -0.0321 0.057 Uiso 1 1 calc R . .
H10B H 0.8451 0.2885 0.0096 0.057 Uiso 1 1 calc R . .
C5 C 1.3283(3) -0.0313(2) 0.42798(15) 0.0524(9) Uani 1 1 d . . .
H11A H 1.3853 -0.0900 0.4384 0.063 Uiso 1 1 calc R . .
H11B H 1.3751 0.0133 0.4299 0.063 Uiso 1 1 calc R . .
C10 C 1.4602(3) 0.1660(2) 0.09612(15) 0.0465(8) Uani 1 1 d . . .
H12A H 1.5413 0.1578 0.0692 0.056 Uiso 1 1 calc R . .
H12B H 1.4129 0.2272 0.0817 0.056 Uiso 1 1 calc R . .
C22 C 0.5556(3) 0.3882(2) 0.39721(15) 0.0465(8) Uani 1 1 d . . .
H13A H 0.5925 0.4305 0.4118 0.056 Uiso 1 1 calc R . .
H13B H 0.4797 0.3806 0.4267 0.056 Uiso 1 1 calc R . .
C29 C 0.5563(3) 0.76275(19) 0.35679(14) 0.0428(7) Uani 1 1 d . . .
H14A H 0.5270 0.8261 0.3579 0.051 Uiso 1 1 calc R . .
H14B H 0.4862 0.7425 0.3444 0.051 Uiso 1 1 calc R . .
C47 C 1.1070(3) 0.7259(2) 0.47336(15) 0.0504(8) Uani 1 1 d . . .
H15A H 1.0325 0.7314 0.5053 0.061 Uiso 1 1 calc R . .
H15B H 1.1643 0.7585 0.4843 0.061 Uiso 1 1 calc R . .
C46 C 1.1732(3) 0.6291(2) 0.47954(14) 0.0454(8) Uani 1 1 d . . .
H16A H 1.2030 0.6058 0.5242 0.054 Uiso 1 1 calc R . .
H16B H 1.1134 0.5951 0.4733 0.054 Uiso 1 1 calc R . .
C9 C 1.3860(3) 0.1025(2) 0.08516(15) 0.0451(8) Uani 1 1 d . . .
H18A H 1.4384 0.0419 0.0936 0.054 Uiso 1 1 calc R . .
H18B H 1.3651 0.1171 0.0387 0.054 Uiso 1 1 calc R . .
C30 C 0.6677(3) 0.74950(17) 0.30519(14) 0.0360(7) Uani 1 1 d . . .
H20A H 0.6401 0.7813 0.2613 0.043 Uiso 1 1 calc R . .
H20B H 0.7340 0.7753 0.3154 0.043 Uiso 1 1 calc R . .
C17 C 0.6827(3) 0.3308(2) 0.06575(15) 0.0475(8) Uani 1 1 d . . .
H21A H 0.6443 0.2835 0.0600 0.057 Uiso 1 1 calc R . .
H21B H 0.6162 0.3854 0.0637 0.057 Uiso 1 1 calc R . .
C28 C 0.5932(3) 0.7119(2) 0.42464(14) 0.0455(8) Uani 1 1 d . . .
H22A H 0.5190 0.7184 0.4568 0.055 Uiso 1 1 calc R . .
H22B H 0.6573 0.7360 0.4390 0.055 Uiso 1 1 calc R . .
C18 C 0.7365(3) 0.30602(19) 0.13303(14) 0.0384(7) Uani 1 1 d . . .
H23A H 0.7968 0.2484 0.1367 0.046 Uiso 1 1 calc R . .
H23B H 0.6678 0.3002 0.1680 0.046 Uiso 1 1 calc R . .
C45 C 1.2837(3) 0.61845(19) 0.42836(14) 0.0412(7) Uani 1 1 d . . .
H24A H 1.3234 0.5552 0.4316 0.049 Uiso 1 1 calc R . .
H24B H 1.3468 0.6480 0.4372 0.049 Uiso 1 1 calc R . .
C27 C 0.6452(3) 0.6151(2) 0.42311(14) 0.0441(7) Uani 1 1 d . . .
H25A H 0.5780 0.5898 0.4134 0.053 Uiso 1 1 calc R . .
H25B H 0.6731 0.5835 0.4670 0.053 Uiso 1 1 calc R . .
C11 C 1.4842(3) 0.1508(2) 0.16850(15) 0.0437(7) Uani 1 1 d . . .
H26A H 1.5269 0.1956 0.1749 0.052 Uiso 1 1 calc R . .
H26B H 1.5402 0.0923 0.1814 0.052 Uiso 1 1 calc R . .
C3 C 1.1232(3) 0.0628(2) 0.46126(14) 0.0440(7) Uani 1 1 d . . .
H27A H 1.0490 0.0646 0.4935 0.053 Uiso 1 1 calc R . .
H27B H 1.1627 0.1109 0.4640 0.053 Uiso 1 1 calc R . .
C34 C 0.7898(3) 0.6699(2) 0.02125(14) 0.0422(7) Uani 1 1 d . . .
H28A H 0.7577 0.6947 -0.0228 0.051 Uiso 1 1 calc R . .
H28B H 0.8500 0.6133 0.0191 0.051 Uiso 1 1 calc R . .
C23 C 0.5192(3) 0.4244(2) 0.32697(15) 0.0476(8) Uani 1 1 d . . .
H29A H 0.4636 0.4837 0.3243 0.057 Uiso 1 1 calc R . .
H29B H 0.4722 0.3860 0.3145 0.057 Uiso 1 1 calc R . .
C24 C 0.6352(3) 0.42980(19) 0.27862(14) 0.0385(7) Uani 1 1 d . . .
H30A H 0.6086 0.4495 0.2331 0.046 Uiso 1 1 calc R . .
H30B H 0.6757 0.4742 0.2876 0.046 Uiso 1 1 calc R . .
C6 C 1.2863(3) -0.01636(19) 0.35862(14) 0.0408(7) Uani 1 1 d . . .
H31A H 1.2474 -0.0647 0.3556 0.049 Uiso 1 1 calc R . .
H31B H 1.3606 -0.0177 0.3265 0.049 Uiso 1 1 calc R . .
C2 C 1.0814(3) 0.07691(19) 0.39232(14) 0.0371(7) Uani 1 1 d . . .
H32A H 1.0236 0.1353 0.3819 0.045 Uiso 1 1 calc R . .
H32B H 1.0350 0.0319 0.3908 0.045 Uiso 1 1 calc R . .
C21 C 0.6494(3) 0.3006(2) 0.40217(14) 0.0410(7) Uani 1 1 d . . .
H33A H 0.6094 0.2566 0.3921 0.049 Uiso 1 1 calc R . .
H33B H 0.6752 0.2801 0.4478 0.049 Uiso 1 1 calc R . .
C41 C 1.4462(3) 0.8399(2) 0.15831(14) 0.0398(7) Uani 1 1 d . . .
H34A H 1.4954 0.8834 0.1594 0.048 Uiso 1 1 calc R . .
H34B H 1.5016 0.7805 0.1687 0.048 Uiso 1 1 calc R . .
C12 C 1.3620(3) 0.15614(19) 0.21249(15) 0.0385(7) Uani 1 1 d . . .
H35A H 1.3092 0.2164 0.2022 0.046 Uiso 1 1 calc R . .
H35B H 1.3811 0.1440 0.2592 0.046 Uiso 1 1 calc R . .
C64 C 0.7903(3) 0.9424(2) 0.34439(18) 0.0515(8) Uani 1 1 d . . .
H36A H 0.8110 0.9300 0.3908 0.062 Uiso 1 1 calc R . .
H36B H 0.8093 0.8863 0.3286 0.062 Uiso 1 1 calc R . .
C15 C 0.8489(3) 0.4139(2) 0.01993(14) 0.0406(7) Uani 1 1 d . . .
H37A H 0.7885 0.4716 0.0160 0.049 Uiso 1 1 calc R . .
H37B H 0.9175 0.4194 -0.0152 0.049 Uiso 1 1 calc R . .
C40 C 1.4017(3) 0.8551(2) 0.08957(14) 0.0419(7) Uani 1 1 d . . .
H38A H 1.4751 0.8469 0.0571 0.050 Uiso 1 1 calc R . .
H38B H 1.3523 0.9162 0.0775 0.050 Uiso 1 1 calc R . .
C33 C 0.6817(3) 0.6546(2) 0.07167(14) 0.0419(7) Uani 1 1 d . . .
H39A H 0.6428 0.6107 0.0605 0.050 Uiso 1 1 calc R . .
H39B H 0.6172 0.7101 0.0703 0.050 Uiso 1 1 calc R . .
C44 C 1.2424(3) 0.65748(17) 0.35915(13) 0.0347(6) Uani 1 1 d . . .
H40A H 1.1865 0.6234 0.3488 0.042 Uiso 1 1 calc R . .
H40B H 1.3171 0.6519 0.3273 0.042 Uiso 1 1 calc R . .
C8 C 1.2650(3) 0.1065(2) 0.13035(14) 0.0388(7) Uani 1 1 d . . .
H41A H 1.2083 0.1649 0.1180 0.047 Uiso 1 1 calc R . .
H41B H 1.2225 0.0618 0.1238 0.047 Uiso 1 1 calc R . .
C20 C 0.7652(3) 0.30781(19) 0.35450(13) 0.0359(7) Uani 1 1 d . . .
H42A H 0.8092 0.3480 0.3669 0.043 Uiso 1 1 calc R . .
H42B H 0.8233 0.2493 0.3580 0.043 Uiso 1 1 calc R . .
C39 C 1.3212(3) 0.79091(19) 0.08786(14) 0.0392(7) Uani 1 1 d . . .
H43A H 1.2907 0.8025 0.0434 0.047 Uiso 1 1 calc R . .
H43B H 1.3726 0.7301 0.0967 0.047 Uiso 1 1 calc R . .
C42 C 1.3351(2) 0.84804(18) 0.21005(14) 0.0334(6) Uani 1 1 d . . .
H44A H 1.2852 0.9094 0.2024 0.040 Uiso 1 1 calc R . .
H44B H 1.3669 0.8347 0.2543 0.040 Uiso 1 1 calc R . .
C35 C 0.8563(3) 0.7330(2) 0.03961(14) 0.0422(7) Uani 1 1 d . . .
H46A H 0.7978 0.7910 0.0384 0.051 Uiso 1 1 calc R . .
H46B H 0.9282 0.7407 0.0071 0.051 Uiso 1 1 calc R . .
C26 C 0.7550(3) 0.60137(18) 0.37152(13) 0.0352(6) Uani 1 1 d . . .
H48A H 0.7822 0.5380 0.3704 0.042 Uiso 1 1 calc R . .
H48B H 0.8262 0.6198 0.3845 0.042 Uiso 1 1 calc R . .
C38 C 1.2099(3) 0.79990(19) 0.13883(13) 0.0339(6) Uani 1 1 d . . .
H49A H 1.1609 0.7562 0.1376 0.041 Uiso 1 1 calc R . .
H49B H 1.1547 0.8592 0.1274 0.041 Uiso 1 1 calc R . .
C36 C 0.9032(3) 0.69810(19) 0.10839(13) 0.0349(7) Uani 1 1 d . . .
H50A H 0.9672 0.6426 0.1083 0.042 Uiso 1 1 calc R . .
H50B H 0.9437 0.7411 0.1195 0.042 Uiso 1 1 calc R . .
C7 C 1.2888(2) 0.09051(17) 0.20294(13) 0.0300(6) Uani 1 1 d . . .
H51A H 1.3444 0.0305 0.2140 0.036 Uiso 1 1 calc R . .
C59 C 0.8231(5) 0.9754(3) 0.0845(2) 0.0838(13) Uani 1 1 d . . .
H52A H 0.7342 0.9782 0.0794 0.101 Uiso 1 1 calc R . .
H52B H 0.8773 0.9346 0.0577 0.101 Uiso 1 1 calc R . .
C61 C 0.7786(3) 1.0878(2) 0.2923(2) 0.0750(13) Uani 1 1 d . . .
H53A H 0.7678 1.1080 0.2446 0.090 Uiso 1 1 calc R . .
H53B H 0.8162 1.1298 0.3071 0.090 Uiso 1 1 calc R . .
C13 C 0.8028(2) 0.37491(17) 0.14355(12) 0.0278(6) Uani 1 1 d . . .
H54A H 0.7385 0.4315 0.1412 0.033 Uiso 1 1 calc R . .
C63 C 0.6548(3) 0.9880(2) 0.3381(2) 0.0692(11) Uani 1 1 d . . .
H55A H 0.6023 0.9693 0.3783 0.083 Uiso 1 1 calc R . .
H55B H 0.6227 0.9762 0.2996 0.083 Uiso 1 1 calc R . .
C1 C 1.1923(2) 0.07140(17) 0.34063(13) 0.0298(6) Uani 1 1 d . . .
H56A H 1.2350 0.1194 0.3414 0.036 Uiso 1 1 calc R . .
C57 C 0.9578(4) 1.0566(2) 0.10399(18) 0.0630(10) Uani 1 1 d . . .
H57A H 1.0383 1.0360 0.0792 0.076 Uiso 1 1 calc R . .
H57B H 0.9577 1.1139 0.1145 0.076 Uiso 1 1 calc R . .
C43 C 1.1738(2) 0.75406(17) 0.35074(12) 0.0281(6) Uani 1 1 d . . .
H58A H 1.2347 0.7882 0.3568 0.034 Uiso 1 1 calc R . .
C62 C 0.6568(3) 1.0838(2) 0.32897(19) 0.0582(9) Uani 1 1 d . . .
H59A H 0.5870 1.1218 0.3034 0.070 Uiso 1 1 calc R . .
H59B H 0.6517 1.1015 0.3719 0.070 Uiso 1 1 calc R . .
C19 C 0.7305(2) 0.34191(16) 0.28351(12) 0.0276(6) Uani 1 1 d . . .
H60A H 0.6897 0.2990 0.2714 0.033 Uiso 1 1 calc R . .
C32 C 0.7260(3) 0.62172(19) 0.14134(14) 0.0368(7) Uani 1 1 d . . .
H61A H 0.6522 0.6171 0.1731 0.044 Uiso 1 1 calc R . .
H61B H 0.7808 0.5621 0.1442 0.044 Uiso 1 1 calc R . .
C31 C 0.7978(2) 0.68134(17) 0.16110(12) 0.0282(6) Uani 1 1 d . . .
H62A H 0.7385 0.7389 0.1642 0.034 Uiso 1 1 calc R . .
C37 C 1.2501(2) 0.78619(17) 0.20851(12) 0.0283(6) Uani 1 1 d . . .
H64A H 1.2988 0.7243 0.2211 0.034 Uiso 1 1 calc R . .
C60 C 0.8508(4) 0.9476(3) 0.15472(19) 0.0649(10) Uani 1 1 d . . .
H66A H 0.7738 0.9627 0.1837 0.078 Uiso 1 1 calc R . .
H66B H 0.8850 0.8833 0.1658 0.078 Uiso 1 1 calc R . .
C25 C 0.7226(2) 0.65285(16) 0.30261(12) 0.0274(6) Uani 1 1 d . . .
H67A H 0.6561 0.6294 0.2889 0.033 Uiso 1 1 calc R . .
C48 C 1.0663(3) 0.7662(2) 0.40393(14) 0.0409(7) Uani 1 1 d . . .
H68A H 1.0000 0.7389 0.3956 0.049 Uiso 1 1 calc R . .
H68B H 1.0299 0.8298 0.4010 0.049 Uiso 1 1 calc R . .
C14 C 0.9029(3) 0.38953(19) 0.08747(13) 0.0340(6) Uani 1 1 d . . .
H69A H 0.9700 0.3353 0.0894 0.041 Uiso 1 1 calc R . .
H69B H 0.9407 0.4372 0.0931 0.041 Uiso 1 1 calc R . .
C58 C 0.8514(4) 1.0652(3) 0.0648(2) 0.0860(14) Uani 1 1 d . . .
H71A H 0.8754 1.0795 0.0170 0.103 Uiso 1 1 calc R . .
H71B H 0.7786 1.1111 0.0763 0.103 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu2 0.02609(18) 0.03156(18) 0.02796(18) -0.00643(14) -0.00186(14) -0.00751(14)
Cu1 0.02613(18) 0.02755(17) 0.03299(19) -0.00640(14) -0.00071(14) -0.00386(13)
O1 0.0356(12) 0.0485(13) 0.0702(16) -0.0255(11) 0.0124(11) -0.0127(10)
O2 0.0792(17) 0.0378(12) 0.0542(14) -0.0104(10) -0.0364(13) -0.0014(11)
O4 0.0311(11) 0.0346(11) 0.0748(16) -0.0130(11) 0.0064(11) -0.0074(9)
O3 0.0623(15) 0.0516(13) 0.0457(13) -0.0020(11) -0.0212(12) -0.0144(11)
C50 0.039(2) 0.089(3) 0.191(6) -0.068(4) 0.013(3) -0.010(2)
Li1 0.036(3) 0.033(2) 0.030(2) -0.0092(19) -0.005(2) -0.007(2)
Li2 0.031(3) 0.036(3) 0.037(3) -0.007(2) -0.001(2) -0.007(2)
C54 0.065(3) 0.095(3) 0.101(3) -0.047(3) -0.042(3) 0.004(2)
P1 0.0246(4) 0.0267(4) 0.0339(4) -0.0059(3) 0.0007(3) -0.0049(3)
P3 0.0261(4) 0.0290(4) 0.0269(4) -0.0073(3) -0.0010(3) -0.0054(3)
P4 0.0262(4) 0.0285(4) 0.0282(4) -0.0054(3) -0.0012(3) -0.0062(3)
P2 0.0252(4) 0.0277(4) 0.0284(4) -0.0076(3) -0.0006(3) -0.0052(3)
C56 0.116(4) 0.047(2) 0.080(3) -0.017(2) -0.057(3) 0.012(2)
C55 0.058(2) 0.062(2) 0.097(3) -0.003(2) -0.033(2) -0.0094(19)
C51 0.038(2) 0.073(3) 0.082(3) -0.005(2) -0.0083(19) -0.0132(18)
C52 0.052(2) 0.063(2) 0.107(3) -0.038(2) 0.016(2) -0.0283(19)
C53 0.070(2) 0.060(2) 0.056(2) -0.0208(18) -0.021(2) -0.0071(19)
C49 0.0422(19) 0.055(2) 0.064(2) -0.0257(17) 0.0080(17) -0.0078(16)
C4 0.058(2) 0.057(2) 0.0352(18) -0.0049(15) -0.0029(16) -0.0008(17)
C16 0.056(2) 0.059(2) 0.0331(17) -0.0151(15) -0.0056(16) -0.0169(17)
C5 0.0452(19) 0.059(2) 0.0411(19) -0.0079(16) -0.0064(16) 0.0109(16)
C10 0.0364(17) 0.054(2) 0.0455(19) 0.0015(15) 0.0033(15) -0.0179(15)
C22 0.0365(17) 0.059(2) 0.0391(18) -0.0141(15) 0.0091(15) -0.0037(15)
C29 0.0452(18) 0.0351(16) 0.0436(18) -0.0107(14) 0.0059(15) -0.0028(14)
C47 0.050(2) 0.063(2) 0.0313(17) -0.0100(15) 0.0014(15) -0.0017(17)
C46 0.053(2) 0.053(2) 0.0273(16) 0.0016(14) -0.0031(15) -0.0165(16)
C9 0.0418(18) 0.058(2) 0.0333(17) -0.0041(15) 0.0051(15) -0.0157(15)
C30 0.0412(17) 0.0322(15) 0.0333(16) -0.0092(12) 0.0036(14) -0.0064(13)
C17 0.050(2) 0.062(2) 0.0400(18) -0.0124(15) -0.0067(16) -0.0262(17)
C28 0.0449(19) 0.057(2) 0.0342(17) -0.0181(15) 0.0090(15) -0.0094(16)
C18 0.0439(18) 0.0446(17) 0.0328(16) -0.0087(13) -0.0014(14) -0.0211(14)
C45 0.0444(18) 0.0359(16) 0.0391(17) -0.0019(13) -0.0079(15) -0.0040(14)
C27 0.0465(19) 0.0479(18) 0.0303(16) 0.0012(13) 0.0004(14) -0.0061(15)
C11 0.0371(17) 0.0481(18) 0.0473(19) -0.0041(15) 0.0009(15) -0.0191(14)
C3 0.0447(18) 0.0467(18) 0.0370(17) -0.0093(14) 0.0053(15) -0.0068(15)
C34 0.0446(18) 0.0496(18) 0.0314(16) -0.0129(14) -0.0086(14) -0.0017(15)
C23 0.0315(16) 0.056(2) 0.0421(18) -0.0019(15) 0.0020(14) 0.0050(14)
C24 0.0300(15) 0.0409(17) 0.0366(17) -0.0033(13) 0.0016(13) 0.0011(13)
C6 0.0359(17) 0.0433(17) 0.0357(17) -0.0087(13) -0.0022(14) 0.0054(13)
C2 0.0327(16) 0.0351(16) 0.0397(17) -0.0074(13) 0.0018(14) -0.0030(13)
C21 0.0419(18) 0.0513(18) 0.0267(15) -0.0026(13) 0.0016(14) -0.0112(15)
C41 0.0320(16) 0.0483(18) 0.0419(18) -0.0113(14) 0.0034(14) -0.0154(14)
C12 0.0354(16) 0.0405(17) 0.0430(17) -0.0096(14) 0.0009(14) -0.0158(13)
C64 0.0429(19) 0.0416(18) 0.066(2) -0.0076(16) 0.0055(17) -0.0101(15)
C15 0.0449(18) 0.0468(18) 0.0292(16) -0.0080(13) 0.0020(14) -0.0105(14)
C40 0.0420(18) 0.0480(18) 0.0328(16) -0.0050(14) 0.0079(14) -0.0127(15)
C33 0.0395(17) 0.0493(18) 0.0400(18) -0.0146(14) -0.0118(15) -0.0061(14)
C44 0.0394(16) 0.0327(15) 0.0299(15) -0.0044(12) 0.0003(13) -0.0075(13)
C8 0.0337(16) 0.0458(17) 0.0369(17) -0.0062(13) -0.0016(14) -0.0115(14)
C20 0.0326(16) 0.0400(16) 0.0315(16) -0.0074(13) -0.0018(13) -0.0018(13)
C39 0.0452(18) 0.0442(17) 0.0281(15) -0.0090(13) -0.0018(14) -0.0087(14)
C42 0.0301(15) 0.0377(16) 0.0338(16) -0.0082(12) -0.0013(13) -0.0101(12)
C35 0.0439(18) 0.0476(18) 0.0317(16) -0.0063(14) -0.0011(14) -0.0062(15)
C26 0.0330(15) 0.0365(16) 0.0320(16) -0.0056(12) -0.0003(13) -0.0021(12)
C38 0.0335(15) 0.0410(16) 0.0276(15) -0.0070(12) -0.0001(13) -0.0098(13)
C36 0.0334(16) 0.0416(16) 0.0320(16) -0.0089(13) 0.0011(13) -0.0131(13)
C7 0.0282(14) 0.0277(14) 0.0314(15) -0.0027(11) -0.0002(12) -0.0051(11)
C59 0.101(3) 0.089(3) 0.074(3) -0.016(2) -0.041(3) -0.028(3)
C61 0.043(2) 0.039(2) 0.136(4) -0.019(2) 0.011(2) -0.0048(16)
C13 0.0297(14) 0.0284(14) 0.0264(14) -0.0076(11) -0.0006(12) -0.0075(11)
C63 0.036(2) 0.072(3) 0.097(3) -0.010(2) 0.009(2) -0.0213(18)
C1 0.0264(14) 0.0287(14) 0.0342(15) -0.0061(12) -0.0005(12) -0.0070(11)
C57 0.067(3) 0.060(2) 0.055(2) 0.0022(18) -0.019(2) -0.0081(19)
C43 0.0260(14) 0.0309(14) 0.0290(14) -0.0084(11) -0.0006(12) -0.0080(11)
C62 0.0347(18) 0.068(2) 0.067(2) -0.0184(19) -0.0066(17) 0.0039(17)
C19 0.0262(14) 0.0272(14) 0.0283(14) -0.0067(11) -0.0006(12) -0.0036(11)
C32 0.0381(16) 0.0408(16) 0.0354(16) -0.0089(13) -0.0048(14) -0.0137(13)
C31 0.0273(14) 0.0290(14) 0.0274(14) -0.0070(11) -0.0010(12) -0.0043(11)
C37 0.0295(14) 0.0267(14) 0.0268(14) -0.0046(11) -0.0001(12) -0.0047(11)
C60 0.066(3) 0.064(2) 0.070(3) -0.0083(19) -0.026(2) -0.019(2)
C25 0.0271(14) 0.0277(14) 0.0289(14) -0.0083(11) -0.0003(12) -0.0074(11)
C48 0.0358(16) 0.0503(18) 0.0316(16) -0.0101(14) -0.0004(14) 0.0002(14)
C14 0.0328(15) 0.0390(16) 0.0322(15) -0.0106(13) 0.0039(13) -0.0122(13)
C58 0.092(3) 0.088(3) 0.073(3) 0.008(2) -0.037(3) -0.018(3)

_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
Cu2 P4 2.2284(7) . ?
Cu2 P3 2.2286(7) . ?
Cu1 P1 2.2308(7) . ?
Cu1 P2 2.2327(7) . ?
O1 C49 1.418(3) . ?
O1 C52 1.429(4) . ?
O1 Li1 2.011(5) . ?
O2 C53 1.404(4) . ?
O2 C56 1.420(4) . ?
O2 Li1 2.008(5) . ?
O4 C64 1.416(4) . ?
O4 C61 1.434(4) . ?
O4 Li2 1.996(5) . ?
O3 C57 1.423(4) . ?
O3 C60 1.439(4) . ?
O3 Li2 2.013(5) . ?
C50 C51 1.481(5) . ?
C50 C49 1.487(5) . ?
C50 H1A 0.9900 . ?
C50 H1B 0.9900 . ?
Li1 P3 2.581(4) . ?
Li1 P2 2.591(4) . ?
Li2 P4 2.583(5) . ?
Li2 P1 2.594(5) 1_565 ?
C54 C53 1.477(5) . ?
C54 C55 1.488(5) . ?
C54 H2A 0.9900 . ?
C54 H2B 0.9900 . ?
P1 C7 1.869(3) . ?
P1 C1 1.879(3) . ?
P1 Li2 2.594(5) 1_545 ?
P3 C25 1.869(3) . ?
P3 C31 1.877(3) . ?
P4 C43 1.872(3) . ?
P4 C37 1.877(3) . ?
P2 C13 1.868(3) . ?
P2 C19 1.874(3) . ?
C56 C55 1.453(5) . ?
C56 H3A 0.9900 . ?
C56 H3B 0.9900 . ?
C55 H4A 0.9900 . ?
C55 H4B 0.9900 . ?
C51 C52 1.465(5) . ?
C51 H5A 0.9900 . ?
C51 H5B 0.9900 . ?
C52 H6A 0.9900 . ?
C52 H6B 0.9900 . ?
C53 H7A 0.9900 . ?
C53 H7B 0.9900 . ?
C49 H8A 0.9900 . ?
C49 H8B 0.9900 . ?
C4 C5 1.521(4) . ?
C4 C3 1.527(4) . ?
C4 H9A 0.9900 . ?
C4 H9B 0.9900 . ?
C16 C17 1.511(4) . ?
C16 C15 1.528(4) . ?
C16 H10A 0.9900 . ?
C16 H10B 0.9900 . ?
C5 C6 1.527(4) . ?
C5 H11A 0.9900 . ?
C5 H11B 0.9900 . ?
C10 C11 1.523(4) . ?
C10 C9 1.524(4) . ?
C10 H12A 0.9900 . ?
C10 H12B 0.9900 . ?
C22 C21 1.516(4) . ?
C22 C23 1.518(4) . ?
C22 H13A 0.9900 . ?
C22 H13B 0.9900 . ?
C29 C28 1.519(4) . ?
C29 C30 1.534(4) . ?
C29 H14A 0.9900 . ?
C29 H14B 0.9900 . ?
C47 C48 1.526(4) . ?
C47 C46 1.526(4) . ?
C47 H15A 0.9900 . ?
C47 H15B 0.9900 . ?
C46 C45 1.518(4) . ?
C46 H16A 0.9900 . ?
C46 H16B 0.9900 . ?
C9 C8 1.530(4) . ?
C9 H18A 0.9900 . ?
C9 H18B 0.9900 . ?
C30 C25 1.528(3) . ?
C30 H20A 0.9900 . ?
C30 H20B 0.9900 . ?
C17 C18 1.527(4) . ?
C17 H21A 0.9900 . ?
C17 H21B 0.9900 . ?
C28 C27 1.521(4) . ?
C28 H22A 0.9900 . ?
C28 H22B 0.9900 . ?
C18 C13 1.533(4) . ?
C18 H23A 0.9900 . ?
C18 H23B 0.9900 . ?
C45 C44 1.521(4) . ?
C45 H24A 0.9900 . ?
C45 H24B 0.9900 . ?
C27 C26 1.522(4) . ?
C27 H25A 0.9900 . ?
C27 H25B 0.9900 . ?
C11 C12 1.527(4) . ?
C11 H26A 0.9900 . ?
C11 H26B 0.9900 . ?
C3 C2 1.520(4) . ?
C3 H27A 0.9900 . ?
C3 H27B 0.9900 . ?
C34 C33 1.517(4) . ?
C34 C35 1.522(4) . ?
C34 H28A 0.9900 . ?
C34 H28B 0.9900 . ?
C23 C24 1.534(4) . ?
C23 H29A 0.9900 . ?
C23 H29B 0.9900 . ?
C24 C19 1.527(4) . ?
C24 H30A 0.9900 . ?
C24 H30B 0.9900 . ?
C6 C1 1.529(4) . ?
C6 H31A 0.9900 . ?
C6 H31B 0.9900 . ?
C2 C1 1.524(4) . ?
C2 H32A 0.9900 . ?
C2 H32B 0.9900 . ?
C21 C20 1.528(4) . ?
C21 H33A 0.9900 . ?
C21 H33B 0.9900 . ?
C41 C40 1.525(4) . ?
C41 C42 1.528(4) . ?
C41 H34A 0.9900 . ?
C41 H34B 0.9900 . ?
C12 C7 1.534(4) . ?
C12 H35A 0.9900 . ?
C12 H35B 0.9900 . ?
C64 C63 1.502(5) . ?
C64 H36A 0.9900 . ?
C64 H36B 0.9900 . ?
C15 C14 1.534(4) . ?
C15 H37A 0.9900 . ?
C15 H37B 0.9900 . ?
C40 C39 1.525(4) . ?
C40 H38A 0.9900 . ?
C40 H38B 0.9900 . ?
C33 C32 1.532(4) . ?
C33 H39A 0.9900 . ?
C33 H39B 0.9900 . ?
C44 C43 1.528(4) . ?
C44 H40A 0.9900 . ?
C44 H40B 0.9900 . ?
C8 C7 1.526(4) . ?
C8 H41A 0.9900 . ?
C8 H41B 0.9900 . ?
C20 C19 1.524(4) . ?
C20 H42A 0.9900 . ?
C20 H42B 0.9900 . ?
C39 C38 1.520(4) . ?
C39 H43A 0.9900 . ?
C39 H43B 0.9900 . ?
C42 C37 1.531(4) . ?
C42 H44A 0.9900 . ?
C42 H44B 0.9900 . ?
C35 C36 1.527(4) . ?
C35 H46A 0.9900 . ?
C35 H46B 0.9900 . ?
C26 C25 1.529(4) . ?
C26 H48A 0.9900 . ?
C26 H48B 0.9900 . ?
C38 C37 1.529(4) . ?
C38 H49A 0.9900 . ?
C38 H49B 0.9900 . ?
C36 C31 1.527(4) . ?
C36 H50A 0.9900 . ?
C36 H50B 0.9900 . ?
C7 H51A 1.0000 . ?
C59 C60 1.483(5) . ?
C59 C58 1.505(6) . ?
C59 H52A 0.9900 . ?
C59 H52B 0.9900 . ?
C61 C62 1.468(5) . ?
C61 H53A 0.9900 . ?
C61 H53B 0.9900 . ?
C13 C14 1.523(4) . ?
C13 H54A 1.0000 . ?
C63 C62 1.509(5) . ?
C63 H55A 0.9900 . ?
C63 H55B 0.9900 . ?
C1 H56A 1.0000 . ?
C57 C58 1.477(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C43 C48 1.524(4) . ?
C43 H58A 1.0000 . ?
C62 H59A 0.9900 . ?
C62 H59B 0.9900 . ?
C19 H60A 1.0000 . ?
C32 C31 1.530(4) . ?
C32 H61A 0.9900 . ?
C32 H61B 0.9900 . ?
C31 H62A 1.0000 . ?
C37 H64A 1.0000 . ?
C60 H66A 0.9900 . ?
C60 H66B 0.9900 . ?
C25 H67A 1.0000 . ?
C48 H68A 0.9900 . ?
C48 H68B 0.9900 . ?
C14 H69A 0.9900 . ?
C14 H69B 0.9900 . ?
C58 H71A 0.9900 . ?
C58 H71B 0.9900 . ?

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
P4 Cu2 P3 179.35(3) . . ?
P1 Cu1 P2 176.11(3) . . ?
C49 O1 C52 108.7(2) . . ?
C49 O1 Li1 126.1(2) . . ?
C52 O1 Li1 122.2(2) . . ?
C53 O2 C56 108.0(2) . . ?
C53 O2 Li1 126.9(2) . . ?
C56 O2 Li1 124.7(2) . . ?
C64 O4 C61 109.1(2) . . ?
C64 O4 Li2 127.1(2) . . ?
C61 O4 Li2 121.2(2) . . ?
C57 O3 C60 109.3(2) . . ?
C57 O3 Li2 129.8(2) . . ?
C60 O3 Li2 120.9(2) . . ?
C51 C50 C49 105.0(3) . . ?
C51 C50 H1A 110.7 . . ?
C49 C50 H1A 110.7 . . ?
C51 C50 H1B 110.7 . . ?
C49 C50 H1B 110.7 . . ?
H1A C50 H1B 108.8 . . ?
O2 Li1 O1 98.5(2) . . ?
O2 Li1 P3 112.41(19) . . ?
O1 Li1 P3 103.39(19) . . ?
O2 Li1 P2 102.91(19) . . ?
O1 Li1 P2 111.76(19) . . ?
P3 Li1 P2 124.95(18) . . ?
O4 Li2 O3 97.0(2) . . ?
O4 Li2 P4 111.5(2) . . ?
O3 Li2 P4 101.91(19) . . ?
O4 Li2 P1 104.26(19) . 1_565 ?
O3 Li2 P1 112.7(2) . 1_565 ?
P4 Li2 P1 125.85(18) . 1_565 ?
C53 C54 C55 106.0(3) . . ?
C53 C54 H2A 110.5 . . ?
C55 C54 H2A 110.5 . . ?
C53 C54 H2B 110.5 . . ?
C55 C54 H2B 110.5 . . ?
H2A C54 H2B 108.7 . . ?
C7 P1 C1 101.97(12) . . ?
C7 P1 Cu1 110.39(9) . . ?
C1 P1 Cu1 107.48(8) . . ?
C7 P1 Li2 117.64(13) . 1_545 ?
C1 P1 Li2 110.59(13) . 1_545 ?
Cu1 P1 Li2 108.28(10) . 1_545 ?
C25 P3 C31 102.95(11) . . ?
C25 P3 Cu2 106.39(8) . . ?
C31 P3 Cu2 106.12(8) . . ?
C25 P3 Li1 116.45(13) . . ?
C31 P3 Li1 109.10(13) . . ?
Cu2 P3 Li1 114.74(10) . . ?
C43 P4 C37 103.66(11) . . ?
C43 P4 Cu2 104.98(8) . . ?
C37 P4 Cu2 107.70(8) . . ?
C43 P4 Li2 114.96(13) . . ?
C37 P4 Li2 106.06(13) . . ?
Cu2 P4 Li2 118.35(10) . . ?
C13 P2 C19 101.36(11) . . ?
C13 P2 Cu1 109.15(8) . . ?
C19 P2 Cu1 109.01(8) . . ?
C13 P2 Li1 115.72(13) . . ?
C19 P2 Li1 110.60(13) . . ?
Cu1 P2 Li1 110.53(10) . . ?
O2 C56 C55 109.0(3) . . ?
O2 C56 H3A 109.9 . . ?
C55 C56 H3A 109.9 . . ?
O2 C56 H3B 109.9 . . ?
C55 C56 H3B 109.9 . . ?
H3A C56 H3B 108.3 . . ?
C56 C55 C54 105.3(3) . . ?
C56 C55 H4A 110.7 . . ?
C54 C55 H4A 110.7 . . ?
C56 C55 H4B 110.7 . . ?
C54 C55 H4B 110.7 . . ?
H4A C55 H4B 108.8 . . ?
C52 C51 C50 105.2(3) . . ?
C52 C51 H5A 110.7 . . ?
C50 C51 H5A 110.7 . . ?
C52 C51 H5B 110.7 . . ?
C50 C51 H5B 110.7 . . ?
H5A C51 H5B 108.8 . . ?
O1 C52 C51 108.4(3) . . ?
O1 C52 H6A 110.0 . . ?
C51 C52 H6A 110.0 . . ?
O1 C52 H6B 110.0 . . ?
C51 C52 H6B 110.0 . . ?
H6A C52 H6B 108.4 . . ?
O2 C53 C54 107.0(3) . . ?
O2 C53 H7A 110.3 . . ?
C54 C53 H7A 110.3 . . ?
O2 C53 H7B 110.3 . . ?
C54 C53 H7B 110.3 . . ?
H7A C53 H7B 108.6 . . ?
O1 C49 C50 105.7(3) . . ?
O1 C49 H8A 110.6 . . ?
C50 C49 H8A 110.6 . . ?
O1 C49 H8B 110.6 . . ?
C50 C49 H8B 110.6 . . ?
H8A C49 H8B 108.7 . . ?
C5 C4 C3 110.3(3) . . ?
C5 C4 H9A 109.6 . . ?
C3 C4 H9A 109.6 . . ?
C5 C4 H9B 109.6 . . ?
C3 C4 H9B 109.6 . . ?
H9A C4 H9B 108.1 . . ?
C17 C16 C15 110.7(2) . . ?
C17 C16 H10A 109.5 . . ?
C15 C16 H10A 109.5 . . ?
C17 C16 H10B 109.5 . . ?
C15 C16 H10B 109.5 . . ?
H10A C16 H10B 108.1 . . ?
C4 C5 C6 111.1(3) . . ?
C4 C5 H11A 109.4 . . ?
C6 C5 H11A 109.4 . . ?
C4 C5 H11B 109.4 . . ?
C6 C5 H11B 109.4 . . ?
H11A C5 H11B 108.0 . . ?
C11 C10 C9 110.9(2) . . ?
C11 C10 H12A 109.5 . . ?
C9 C10 H12A 109.5 . . ?
C11 C10 H12B 109.5 . . ?
C9 C10 H12B 109.5 . . ?
H12A C10 H12B 108.1 . . ?
C21 C22 C23 111.0(2) . . ?
C21 C22 H13A 109.4 . . ?
C23 C22 H13A 109.4 . . ?
C21 C22 H13B 109.4 . . ?
C23 C22 H13B 109.4 . . ?
H13A C22 H13B 108.0 . . ?
C28 C29 C30 110.8(2) . . ?
C28 C29 H14A 109.5 . . ?
C30 C29 H14A 109.5 . . ?
C28 C29 H14B 109.5 . . ?
C30 C29 H14B 109.5 . . ?
H14A C29 H14B 108.1 . . ?
C48 C47 C46 111.5(2) . . ?
C48 C47 H15A 109.3 . . ?
C46 C47 H15A 109.3 . . ?
C48 C47 H15B 109.3 . . ?
C46 C47 H15B 109.3 . . ?
H15A C47 H15B 108.0 . . ?
C45 C46 C47 110.3(2) . . ?
C45 C46 H16A 109.6 . . ?
C47 C46 H16A 109.6 . . ?
C45 C46 H16B 109.6 . . ?
C47 C46 H16B 109.6 . . ?
H16A C46 H16B 108.1 . . ?
C10 C9 C8 111.6(3) . . ?
C10 C9 H18A 109.3 . . ?
C8 C9 H18A 109.3 . . ?
C10 C9 H18B 109.3 . . ?
C8 C9 H18B 109.3 . . ?
H18A C9 H18B 108.0 . . ?
C25 C30 C29 112.9(2) . . ?
C25 C30 H20A 109.0 . . ?
C29 C30 H20A 109.0 . . ?
C25 C30 H20B 109.0 . . ?
C29 C30 H20B 109.0 . . ?
H20A C30 H20B 107.8 . . ?
C16 C17 C18 111.5(3) . . ?
C16 C17 H21A 109.3 . . ?
C18 C17 H21A 109.3 . . ?
C16 C17 H21B 109.3 . . ?
C18 C17 H21B 109.3 . . ?
H21A C17 H21B 108.0 . . ?
C29 C28 C27 110.3(2) . . ?
C29 C28 H22A 109.6 . . ?
C27 C28 H22A 109.6 . . ?
C29 C28 H22B 109.6 . . ?
C27 C28 H22B 109.6 . . ?
H22A C28 H22B 108.1 . . ?
C17 C18 C13 111.7(2) . . ?
C17 C18 H23A 109.3 . . ?
C13 C18 H23A 109.3 . . ?
C17 C18 H23B 109.3 . . ?
C13 C18 H23B 109.3 . . ?
H23A C18 H23B 107.9 . . ?
C46 C45 C44 111.1(2) . . ?
C46 C45 H24A 109.4 . . ?
C44 C45 H24A 109.4 . . ?
C46 C45 H24B 109.4 . . ?
C44 C45 H24B 109.4 . . ?
H24A C45 H24B 108.0 . . ?
C28 C27 C26 111.9(2) . . ?
C28 C27 H25A 109.2 . . ?
C26 C27 H25A 109.2 . . ?
C28 C27 H25B 109.2 . . ?
C26 C27 H25B 109.2 . . ?
H25A C27 H25B 107.9 . . ?
C10 C11 C12 111.4(2) . . ?
C10 C11 H26A 109.4 . . ?
C12 C11 H26A 109.4 . . ?
C10 C11 H26B 109.4 . . ?
C12 C11 H26B 109.4 . . ?
H26A C11 H26B 108.0 . . ?
C2 C3 C4 111.4(2) . . ?
C2 C3 H27A 109.4 . . ?
C4 C3 H27A 109.4 . . ?
C2 C3 H27B 109.4 . . ?
C4 C3 H27B 109.4 . . ?
H27A C3 H27B 108.0 . . ?
C33 C34 C35 110.5(2) . . ?
C33 C34 H28A 109.6 . . ?
C35 C34 H28A 109.6 . . ?
C33 C34 H28B 109.6 . . ?
C35 C34 H28B 109.6 . . ?
H28A C34 H28B 108.1 . . ?
C22 C23 C24 111.3(2) . . ?
C22 C23 H29A 109.4 . . ?
C24 C23 H29A 109.4 . . ?
C22 C23 H29B 109.4 . . ?
C24 C23 H29B 109.4 . . ?
H29A C23 H29B 108.0 . . ?
C19 C24 C23 112.5(2) . . ?
C19 C24 H30A 109.1 . . ?
C23 C24 H30A 109.1 . . ?
C19 C24 H30B 109.1 . . ?
C23 C24 H30B 109.1 . . ?
H30A C24 H30B 107.8 . . ?
C5 C6 C1 112.2(2) . . ?
C5 C6 H31A 109.2 . . ?
C1 C6 H31A 109.2 . . ?
C5 C6 H31B 109.2 . . ?
C1 C6 H31B 109.2 . . ?
H31A C6 H31B 107.9 . . ?
C3 C2 C1 111.8(2) . . ?
C3 C2 H32A 109.3 . . ?
C1 C2 H32A 109.3 . . ?
C3 C2 H32B 109.3 . . ?
C1 C2 H32B 109.3 . . ?
H32A C2 H32B 107.9 . . ?
C22 C21 C20 111.3(2) . . ?
C22 C21 H33A 109.4 . . ?
C20 C21 H33A 109.4 . . ?
C22 C21 H33B 109.4 . . ?
C20 C21 H33B 109.4 . . ?
H33A C21 H33B 108.0 . . ?
C40 C41 C42 110.9(2) . . ?
C40 C41 H34A 109.5 . . ?
C42 C41 H34A 109.5 . . ?
C40 C41 H34B 109.5 . . ?
C42 C41 H34B 109.5 . . ?
H34A C41 H34B 108.0 . . ?
C11 C12 C7 111.9(2) . . ?
C11 C12 H35A 109.2 . . ?
C7 C12 H35A 109.2 . . ?
C11 C12 H35B 109.2 . . ?
C7 C12 H35B 109.2 . . ?
H35A C12 H35B 107.9 . . ?
O4 C64 C63 105.2(3) . . ?
O4 C64 H36A 110.7 . . ?
C63 C64 H36A 110.7 . . ?
O4 C64 H36B 110.7 . . ?
C63 C64 H36B 110.7 . . ?
H36A C64 H36B 108.8 . . ?
C16 C15 C14 111.1(2) . . ?
C16 C15 H37A 109.4 . . ?
C14 C15 H37A 109.4 . . ?
C16 C15 H37B 109.4 . . ?
C14 C15 H37B 109.4 . . ?
H37A C15 H37B 108.0 . . ?
C41 C40 C39 110.1(2) . . ?
C41 C40 H38A 109.6 . . ?
C39 C40 H38A 109.6 . . ?
C41 C40 H38B 109.6 . . ?
C39 C40 H38B 109.6 . . ?
H38A C40 H38B 108.2 . . ?
C34 C33 C32 111.3(2) . . ?
C34 C33 H39A 109.4 . . ?
C32 C33 H39A 109.4 . . ?
C34 C33 H39B 109.4 . . ?
C32 C33 H39B 109.4 . . ?
H39A C33 H39B 108.0 . . ?
C45 C44 C43 112.9(2) . . ?
C45 C44 H40A 109.0 . . ?
C43 C44 H40A 109.0 . . ?
C45 C44 H40B 109.0 . . ?
C43 C44 H40B 109.0 . . ?
H40A C44 H40B 107.8 . . ?
C7 C8 C9 112.5(2) . . ?
C7 C8 H41A 109.1 . . ?
C9 C8 H41A 109.1 . . ?
C7 C8 H41B 109.1 . . ?
C9 C8 H41B 109.1 . . ?
H41A C8 H41B 107.8 . . ?
C19 C20 C21 111.6(2) . . ?
C19 C20 H42A 109.3 . . ?
C21 C20 H42A 109.3 . . ?
C19 C20 H42B 109.3 . . ?
C21 C20 H42B 109.3 . . ?
H42A C20 H42B 108.0 . . ?
C38 C39 C40 110.9(2) . . ?
C38 C39 H43A 109.5 . . ?
C40 C39 H43A 109.5 . . ?
C38 C39 H43B 109.5 . . ?
C40 C39 H43B 109.5 . . ?
H43A C39 H43B 108.0 . . ?
C41 C42 C37 112.4(2) . . ?
C41 C42 H44A 109.1 . . ?
C37 C42 H44A 109.1 . . ?
C41 C42 H44B 109.1 . . ?
C37 C42 H44B 109.1 . . ?
H44A C42 H44B 107.8 . . ?
C34 C35 C36 110.9(2) . . ?
C34 C35 H46A 109.5 . . ?
C36 C35 H46A 109.5 . . ?
C34 C35 H46B 109.5 . . ?
C36 C35 H46B 109.5 . . ?
H46A C35 H46B 108.1 . . ?
C27 C26 C25 112.8(2) . . ?
C27 C26 H48A 109.0 . . ?
C25 C26 H48A 109.0 . . ?
C27 C26 H48B 109.0 . . ?
C25 C26 H48B 109.0 . . ?
H48A C26 H48B 107.8 . . ?
C39 C38 C37 112.3(2) . . ?
C39 C38 H49A 109.2 . . ?
C37 C38 H49A 109.2 . . ?
C39 C38 H49B 109.2 . . ?
C37 C38 H49B 109.2 . . ?
H49A C38 H49B 107.9 . . ?
C31 C36 C35 112.5(2) . . ?
C31 C36 H50A 109.1 . . ?
C35 C36 H50A 109.1 . . ?
C31 C36 H50B 109.1 . . ?
C35 C36 H50B 109.1 . . ?
H50A C36 H50B 107.8 . . ?
C8 C7 C12 109.1(2) . . ?
C8 C7 P1 110.38(18) . . ?
C12 C7 P1 115.80(18) . . ?
C8 C7 H51A 107.0 . . ?
C12 C7 H51A 107.0 . . ?
P1 C7 H51A 107.0 . . ?
C60 C59 C58 103.5(3) . . ?
C60 C59 H52A 111.1 . . ?
C58 C59 H52A 111.1 . . ?
C60 C59 H52B 111.1 . . ?
C58 C59 H52B 111.1 . . ?
H52A C59 H52B 109.0 . . ?
O4 C61 C62 108.2(3) . . ?
O4 C61 H53A 110.1 . . ?
C62 C61 H53A 110.1 . . ?
O4 C61 H53B 110.1 . . ?
C62 C61 H53B 110.1 . . ?
H53A C61 H53B 108.4 . . ?
C14 C13 C18 110.0(2) . . ?
C14 C13 P2 110.06(18) . . ?
C18 C13 P2 115.27(18) . . ?
C14 C13 H54A 107.0 . . ?
C18 C13 H54A 107.0 . . ?
P2 C13 H54A 107.0 . . ?
C64 C63 C62 103.0(3) . . ?
C64 C63 H55A 111.2 . . ?
C62 C63 H55A 111.2 . . ?
C64 C63 H55B 111.2 . . ?
C62 C63 H55B 111.2 . . ?
H55A C63 H55B 109.1 . . ?
C2 C1 C6 109.7(2) . . ?
C2 C1 P1 111.21(18) . . ?
C6 C1 P1 112.18(18) . . ?
C2 C1 H56A 107.9 . . ?
C6 C1 H56A 107.9 . . ?
P1 C1 H56A 107.9 . . ?
O3 C57 C58 106.6(3) . . ?
O3 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
O3 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C48 C43 C44 110.3(2) . . ?
C48 C43 P4 108.10(18) . . ?
C44 C43 P4 115.14(17) . . ?
C48 C43 H58A 107.7 . . ?
C44 C43 H58A 107.7 . . ?
P4 C43 H58A 107.7 . . ?
C61 C62 C63 102.7(3) . . ?
C61 C62 H59A 111.2 . . ?
C63 C62 H59A 111.2 . . ?
C61 C62 H59B 111.2 . . ?
C63 C62 H59B 111.2 . . ?
H59A C62 H59B 109.1 . . ?
C20 C19 C24 109.5(2) . . ?
C20 C19 P2 112.00(18) . . ?
C24 C19 P2 111.46(18) . . ?
C20 C19 H60A 107.9 . . ?
C24 C19 H60A 107.9 . . ?
P2 C19 H60A 107.9 . . ?
C31 C32 C33 113.4(2) . . ?
C31 C32 H61A 108.9 . . ?
C33 C32 H61A 108.9 . . ?
C31 C32 H61B 108.9 . . ?
C33 C32 H61B 108.9 . . ?
H61A C32 H61B 107.7 . . ?
C36 C31 C32 109.8(2) . . ?
C36 C31 P3 110.17(18) . . ?
C32 C31 P3 111.49(18) . . ?
C36 C31 H62A 108.4 . . ?
C32 C31 H62A 108.4 . . ?
P3 C31 H62A 108.4 . . ?
C38 C37 C42 109.9(2) . . ?
C38 C37 P4 110.43(18) . . ?
C42 C37 P4 111.10(17) . . ?
C38 C37 H64A 108.4 . . ?
C42 C37 H64A 108.4 . . ?
P4 C37 H64A 108.4 . . ?
O3 C60 C59 106.0(3) . . ?
O3 C60 H66A 110.5 . . ?
C59 C60 H66A 110.5 . . ?
O3 C60 H66B 110.5 . . ?
C59 C60 H66B 110.5 . . ?
H66A C60 H66B 108.7 . . ?
C30 C25 C26 109.5(2) . . ?
C30 C25 P3 114.77(18) . . ?
C26 C25 P3 109.41(17) . . ?
C30 C25 H67A 107.6 . . ?
C26 C25 H67A 107.6 . . ?
P3 C25 H67A 107.6 . . ?
C43 C48 C47 113.0(2) . . ?
C43 C48 H68A 109.0 . . ?
C47 C48 H68A 109.0 . . ?
C43 C48 H68B 109.0 . . ?
C47 C48 H68B 109.0 . . ?
H68A C48 H68B 107.8 . . ?
C13 C14 C15 111.9(2) . . ?
C13 C14 H69A 109.2 . . ?
C15 C14 H69A 109.2 . . ?
C13 C14 H69B 109.2 . . ?
C15 C14 H69B 109.2 . . ?
H69A C14 H69B 107.9 . . ?
C57 C58 C59 102.6(3) . . ?
C57 C58 H71A 111.3 . . ?
C59 C58 H71A 111.3 . . ?
C57 C58 H71B 111.3 . . ?
C59 C58 H71B 111.3 . . ?
H71A C58 H71B 109.2 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.072