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


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_compound1
_database_code_depnum_ccdc_archive 'CCDC 867886'
#TrackingRef 'p.cif'


_audit_update_record             
;
2012-11-07 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H24 Cd3 N3 O25 P3'
_chemical_formula_weight         1400.75

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.7831(18)
_cell_length_b                   43.410(5)
_cell_length_c                   12.1583(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.688(2)
_cell_angle_gamma                90.00
_cell_volume                     8839.6(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    17363
_cell_measurement_theta_min      0.821
_cell_measurement_theta_max      0.849

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2744
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7908
_exptl_absorpt_correction_T_max  0.8530
_exptl_absorpt_process_details   SADABS

_exptl_special_details           ?

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Brucker SMART APEX'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52780
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16524
_reflns_number_gt                9886
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SMART
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'diamond 3.0'
_computing_publication_material  Publcif

_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. All H atoms were placed
geometrically, with C---H = 0.93 (aromatic) , and refined using a riding-atom
model, with Uiso(H) = 1.2Ueq(C). Structure refinement after modification of
the data for the non-coordinate lattice solvent molecules with the SQUEEZE
routine of PLATON led to better refinement and data convergence.

In the final refinement of the crystal structures, all of the heavy metal atoms
were refined anisotropically. The organic hydrogen atoms were generated geometrically.
The hydrogen atoms were placed in idealised positions and refined using a riding
model to the atom to which they were attached. In furthur, the two-fold disorder
model of Cd3, O5 and O6 atoms in the crystal structure were set up
with the total occupancy of 1. The O2, O5, O17, C3, C4, C7, C11, C15, C22,
C35, C38, C39, C42 and coordinated aqua molecules were refined isotropically
due to the instability of their anisotropic refinements. The atomic
displacement parameters for the O5W, O6W and O7W positions were
restrained. The plane of two cyclotriphosphazene rings were refined into the
same plane separately .The missing hydrogen atoms and solvent molecules that
cannot be located in the Fourier difference map and squeezedd out by PLATON
routine were added to the formula in the final cycles of refinement.
Calculated with EA and TGA data, the solvent molecules should be two aqua and
DMF molecules. The whole formula should be C48 H56 Cd3 N5 O29 P3. Associated
changes in formula weight, density, mu and F000 may account for the
difference in calculated values and reported ones.
;

_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^)+(0.2000P)^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_number_reflns         16524
_refine_ls_number_parameters     710
_refine_ls_number_restraints     780
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.1117
_refine_ls_wR_factor_ref         0.3231
_refine_ls_wR_factor_gt          0.2999
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.53592(4) 0.702069(18) -0.18547(6) 0.0225(2) Uani 1 1 d U . .
Cd2 Cd 0.43316(4) 0.704245(18) 0.07964(6) 0.0228(2) Uani 1 1 d U . .
C1 C 0.8411(6) 0.6717(2) 0.1237(8) 0.0254(6) Uani 1 1 d U . .
C2 C 0.7965(5) 0.6629(3) 0.0320(8) 0.0255(7) Uani 1 1 d U . .
H2A H 0.8193 0.6515 -0.0228 0.031 Uiso 1 1 calc R . .
C3 C 0.7166(5) 0.6710(2) 0.0215(8) 0.0251(7) Uani 1 1 d U . .
H3A H 0.6854 0.6646 -0.0402 0.030 Uiso 1 1 calc R . .
C4 C 0.6815(5) 0.6889(3) 0.1028(8) 0.0245(6) Uani 1 1 d U . .
C5 C 0.7309(6) 0.6964(3) 0.1965(8) 0.0252(7) Uani 1 1 d U . .
H5A H 0.7093 0.7072 0.2535 0.030 Uiso 1 1 calc R . .
C6 C 0.8114(5) 0.6879(3) 0.2069(8) 0.0254(7) Uani 1 1 d U . .
H6A H 0.8436 0.6933 0.2690 0.030 Uiso 1 1 calc R . .
C7 C 0.5974(5) 0.6973(2) 0.0891(8) 0.0240(6) Uani 1 1 d U . .
C8 C 1.1051(6) 0.6411(3) 0.1488(10) 0.0372(7) Uani 1 1 d U . .
C9 C 1.0665(7) 0.6146(3) 0.1710(10) 0.0407(8) Uani 1 1 d U . .
H9A H 1.0110 0.6139 0.1677 0.049 Uiso 1 1 calc R . .
C10 C 1.1106(7) 0.5888(3) 0.1986(11) 0.0437(8) Uani 1 1 d U . .
H10A H 1.0853 0.5712 0.2228 0.052 Uiso 1 1 calc R . .
C11 C 1.1940(7) 0.5887(3) 0.1904(12) 0.0457(8) Uani 1 1 d U . .
C12 C 1.2290(7) 0.6156(3) 0.1668(11) 0.0427(8) Uani 1 1 d U . .
H12A H 1.2842 0.6161 0.1641 0.051 Uiso 1 1 calc R . .
C13 C 1.1862(6) 0.6427(3) 0.1464(10) 0.0396(8) Uani 1 1 d U . .
H13A H 1.2118 0.6611 0.1318 0.048 Uiso 1 1 calc R . .
C15 C 0.8658(4) 0.63903(13) -0.2490(7) 0.0363(6) Uani 1 1 d GU . .
C16 C 0.9072(3) 0.61156(17) -0.2595(7) 0.0404(7) Uani 1 1 d GU . .
H16A H 0.9625 0.6117 -0.2610 0.048 Uiso 1 1 calc R . .
C17 C 0.8659(4) 0.58381(14) -0.2677(7) 0.0433(7) Uani 1 1 d GU . .
H17A H 0.8936 0.5654 -0.2747 0.052 Uiso 1 1 calc R . .
C18 C 0.7832(4) 0.58353(13) -0.2654(8) 0.0451(7) Uani 1 1 d GU . .
C19 C 0.7418(3) 0.61100(17) -0.2549(7) 0.0413(7) Uani 1 1 d GU . .
H19A H 0.6864 0.6108 -0.2534 0.050 Uiso 1 1 calc R . .
C20 C 0.7831(4) 0.63875(14) -0.2467(7) 0.0384(7) Uani 1 1 d GU . .
H20A H 0.7554 0.6571 -0.2396 0.046 Uiso 1 1 calc R . .
C21 C 0.7415(8) 0.5539(3) -0.2699(12) 0.0492(8) Uani 1 1 d U . .
C22 C 1.1271(6) 0.6710(3) -0.2297(9) 0.0265(6) Uani 1 1 d U . .
C23 C 1.1728(6) 0.6638(3) -0.1361(9) 0.0270(7) Uani 1 1 d U . .
H23A H 1.1506 0.6529 -0.0799 0.032 Uiso 1 1 calc R . .
C24 C 1.2510(6) 0.6728(2) -0.1247(9) 0.0270(7) Uani 1 1 d U . .
H24A H 1.2820 0.6686 -0.0603 0.032 Uiso 1 1 calc R . .
C25 C 1.2834(6) 0.6885(3) -0.2128(9) 0.0274(7) Uani 1 1 d U . .
C26 C 1.2385(6) 0.6951(3) -0.3030(9) 0.0276(7) Uani 1 1 d U . .
H26A H 1.2618 0.7049 -0.3609 0.033 Uiso 1 1 calc R . .
C27 C 1.1582(6) 0.6880(3) -0.3142(9) 0.0275(7) Uani 1 1 d U . .
H27A H 1.1263 0.6944 -0.3754 0.033 Uiso 1 1 calc R . .
C28 C 1.3703(6) 0.6956(3) -0.2074(9) 0.0277(7) Uani 1 1 d U . .
C29 C 1.1156(5) 0.7594(2) -0.1016(8) 0.0241(6) Uani 1 1 d U . .
C30 C 1.1930(5) 0.7560(2) -0.0542(8) 0.0245(7) Uani 1 1 d U . .
H30A H 1.2016 0.7486 0.0174 0.029 Uiso 1 1 calc R . .
C31 C 1.2575(6) 0.7637(2) -0.1158(8) 0.0248(7) Uani 1 1 d U . .
H31A H 1.3093 0.7618 -0.0843 0.030 Uiso 1 1 calc R . .
C32 C 1.2452(5) 0.7742(3) -0.2238(8) 0.0250(7) Uani 1 1 d U . .
C33 C 1.1681(5) 0.7765(2) -0.2690(8) 0.0243(7) Uani 1 1 d U . .
H33A H 1.1593 0.7831 -0.3415 0.029 Uiso 1 1 calc R . .
C34 C 1.1036(6) 0.7692(2) -0.2093(8) 0.0240(7) Uani 1 1 d U . .
H34A H 1.0521 0.7708 -0.2416 0.029 Uiso 1 1 calc R . .
C35 C 1.3143(5) 0.7822(3) -0.2903(8) 0.0261(7) Uani 1 1 d U . .
C36 C 0.8479(5) 0.7594(2) -0.0067(8) 0.0230(6) Uani 1 1 d U . .
C37 C 0.7702(5) 0.7554(2) -0.0524(8) 0.0231(7) Uani 1 1 d U . .
H37A H 0.7612 0.7472 -0.1227 0.028 Uiso 1 1 calc R . .
C38 C 0.7067(5) 0.7639(2) 0.0082(8) 0.0232(7) Uani 1 1 d U . .
H38A H 0.6546 0.7622 -0.0221 0.028 Uiso 1 1 calc R . .
C39 C 0.7215(5) 0.7749(2) 0.1141(8) 0.0234(7) Uani 1 1 d U . .
C40 C 0.7992(5) 0.7782(2) 0.1600(8) 0.0233(7) Uani 1 1 d U . .
H40A H 0.8083 0.7856 0.2314 0.028 Uiso 1 1 calc R . .
C41 C 0.8641(5) 0.7701(2) 0.0970(8) 0.0234(7) Uani 1 1 d U . .
H41A H 0.9165 0.7720 0.1261 0.028 Uiso 1 1 calc R . .
C42 C 0.6536(5) 0.7843(3) 0.1803(8) 0.0243(7) Uani 1 1 d U . .
O1 O 0.9223(4) 0.66199(17) 0.1379(6) 0.0258(5) Uani 1 1 d U . .
O2 O 0.5567(4) 0.69623(17) 0.0029(5) 0.0234(6) Uani 1 1 d U . .
O3 O 0.5635(4) 0.70581(17) 0.1771(6) 0.0258(7) Uani 1 1 d U . .
O4 O 1.0647(4) 0.66929(17) 0.1320(6) 0.0313(6) Uani 1 1 d U . .
O7 O 0.9029(4) 0.66753(17) -0.2417(6) 0.0305(5) Uani 1 1 d U . .
O8 O 0.7778(5) 0.5304(2) -0.2816(8) 0.0517(8) Uani 1 1 d U . .
O9 O 0.6689(5) 0.5523(2) -0.2653(8) 0.0499(8) Uani 1 1 d U . .
O10 O 1.0468(4) 0.66217(17) -0.2440(6) 0.0264(5) Uani 1 1 d U . .
O11 O 1.4099(4) 0.69492(17) -0.1081(6) 0.0279(9) Uani 1 1 d U . .
O12 O 1.4071(4) 0.70219(17) -0.2865(6) 0.0278(8) Uani 1 1 d U . .
O13 O 1.0541(4) 0.75310(17) -0.0355(5) 0.0241(5) Uani 1 1 d U . .
O14 O 1.3014(4) 0.78969(17) -0.3894(6) 0.0267(8) Uani 1 1 d U . .
O15 O 1.3830(4) 0.78149(18) -0.2455(6) 0.0273(8) Uani 1 1 d U . .
O16 O 0.9099(4) 0.75312(16) -0.0749(5) 0.0229(5) Uani 1 1 d U . .
O17 O 0.5823(4) 0.78482(17) 0.1395(5) 0.0252(8) Uani 1 1 d U . .
O18 O 0.6684(4) 0.79116(17) 0.2806(5) 0.0247(8) Uani 1 1 d U . .
P1 P 0.98543(15) 0.67604(7) 0.0590(2) 0.0257(4) Uani 1 1 d U . .
P2 P 0.98187(14) 0.67542(7) -0.1682(2) 0.0254(4) Uani 1 1 d U . .
P3 P 0.98244(14) 0.73044(6) -0.0550(2) 0.0219(4) Uani 1 1 d U . .
N1 N 0.9828(5) 0.6574(2) -0.0547(7) 0.0262(5) Uani 1 1 d U . .
N2 N 0.9899(5) 0.7119(2) -0.1659(7) 0.0236(5) Uani 1 1 d U . .
N3 N 0.9743(5) 0.7118(2) 0.0530(7) 0.0238(5) Uani 1 1 d U . .
O1W O 0.5424(6) 0.6497(2) -0.2036(7) 0.052(2) Uani 1 1 d U . .
O2W O 0.5245(4) 0.75473(18) -0.1567(6) 0.0328(12) Uani 1 1 d U . .
O3W O 0.4259(6) 0.6518(2) 0.1062(9) 0.058(2) Uani 1 1 d U . .
O4W O 0.4429(4) 0.75691(18) 0.0483(6) 0.0325(12) Uani 1 1 d U . .
CdB Cd 0.68581(18) 0.49446(7) -0.2765(3) 0.0501(5) Uani 0.455(4) 1 d PDU . 2
O5B O 0.6712(14) 0.4977(5) -0.0921(9) 0.0558(11) Uani 0.455(4) 1 d PDU . 2
O6B O 0.6795(13) 0.4903(5) -0.4117(8) 0.0540(11) Uani 0.455(4) 1 d PDU . 1
O19B O 0.5509(6) 0.4882(6) -0.283(2) 0.068(2) Uani 0.455(4) 1 d PDU . 2
O1A O 1.3108(5) 0.5595(2) 0.2026(8) 0.0524(10) Uani 1 1 d U . .
O1B O 1.2041(5) 0.5358(2) 0.2357(8) 0.0530(10) Uani 1 1 d U . .
C14 C 1.2397(8) 0.5601(3) 0.2086(12) 0.0504(9) Uani 1 1 d U . .
CdA Cd 0.67857(15) 0.49511(6) -0.2268(3) 0.0513(5) Uani 0.545(4) 1 d PDU . 1
O6A O 0.6386(11) 0.4892(4) -0.4552(9) 0.0575(15) Uani 0.545(4) 1 d PDU . 2
O19A O 0.5449(5) 0.5019(4) -0.2379(18) 0.067(2) Uani 0.545(4) 1 d PDU . 1
O5A O 0.7005(12) 0.5043(4) -0.0446(8) 0.0583(14) Uani 0.545(4) 1 d PDU . 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0093(3) 0.0396(4) 0.0187(3) -0.0004(3) 0.0020(2) -0.0017(3)
Cd2 0.0096(3) 0.0409(4) 0.0180(3) -0.0017(3) 0.0015(2) 0.0018(3)
C1 0.0121(9) 0.0371(13) 0.0266(11) 0.0030(11) -0.0020(9) 0.0004(10)
C2 0.0122(10) 0.0382(15) 0.0259(13) 0.0019(13) -0.0011(10) 0.0011(12)
C3 0.0116(10) 0.0387(15) 0.0246(13) 0.0013(13) -0.0017(10) 0.0010(12)
C4 0.0107(9) 0.0391(14) 0.0232(11) 0.0013(12) -0.0023(9) 0.0002(11)
C5 0.0114(10) 0.0388(15) 0.0246(12) 0.0013(13) -0.0033(10) -0.0002(12)
C6 0.0117(10) 0.0382(15) 0.0256(13) 0.0022(12) -0.0033(10) 0.0001(12)
C7 0.0100(7) 0.0401(15) 0.0213(9) 0.0004(12) -0.0023(9) 0.0001(11)
C8 0.0202(12) 0.0398(13) 0.0503(14) 0.0048(13) -0.0078(12) 0.0043(10)
C9 0.0246(13) 0.0399(14) 0.0562(17) 0.0058(15) -0.0081(14) 0.0035(12)
C10 0.0275(14) 0.0412(15) 0.0609(18) 0.0066(15) -0.0091(15) 0.0045(13)
C11 0.0279(14) 0.0432(15) 0.0645(17) 0.0063(15) -0.0098(15) 0.0063(12)
C12 0.0238(13) 0.0429(16) 0.0599(18) 0.0052(16) -0.0093(15) 0.0069(12)
C13 0.0208(12) 0.0417(15) 0.0549(17) 0.0047(15) -0.0084(14) 0.0059(11)
C15 0.0211(11) 0.0393(11) 0.0474(13) -0.0048(12) -0.0064(11) -0.0005(9)
C16 0.0270(13) 0.0399(11) 0.0531(16) -0.0053(14) -0.0067(14) 0.0018(10)
C17 0.0306(13) 0.0406(11) 0.0576(16) -0.0051(14) -0.0069(14) 0.0014(10)
C18 0.0312(13) 0.0424(10) 0.0604(16) -0.0042(13) -0.0067(13) -0.0003(10)
C19 0.0255(13) 0.0415(11) 0.0558(16) -0.0044(14) -0.0063(14) -0.0030(10)
C20 0.0218(12) 0.0410(11) 0.0514(16) -0.0045(14) -0.0063(14) -0.0027(10)
C21 0.0366(14) 0.0423(9) 0.0674(17) -0.0031(13) -0.0060(14) -0.0010(9)
C22 0.0129(10) 0.0365(14) 0.0302(13) -0.0020(12) 0.0010(10) -0.0005(11)
C23 0.0133(12) 0.0375(16) 0.0301(14) -0.0012(13) 0.0007(11) -0.0011(13)
C24 0.0136(12) 0.0379(16) 0.0297(14) -0.0008(14) 0.0013(11) -0.0014(13)
C25 0.0146(12) 0.0381(16) 0.0296(14) -0.0009(13) 0.0017(11) -0.0017(12)
C26 0.0149(12) 0.0380(16) 0.0299(15) -0.0009(14) 0.0014(12) -0.0018(13)
C27 0.0145(12) 0.0376(16) 0.0302(14) -0.0014(13) 0.0009(11) -0.0008(12)
C28 0.0152(13) 0.0389(17) 0.0290(16) -0.0006(14) 0.0022(12) -0.0026(13)
C29 0.0110(10) 0.0374(14) 0.0240(12) -0.0007(11) 0.0021(10) -0.0037(10)
C30 0.0113(11) 0.0381(16) 0.0242(13) -0.0009(13) 0.0014(11) -0.0036(12)
C31 0.0112(11) 0.0389(16) 0.0242(14) -0.0009(13) 0.0011(11) -0.0033(13)
C32 0.0110(11) 0.0396(16) 0.0245(13) -0.0006(13) 0.0016(11) -0.0031(12)
C33 0.0107(12) 0.0385(16) 0.0237(14) -0.0011(13) 0.0017(11) -0.0034(13)
C34 0.0108(12) 0.0378(16) 0.0235(13) -0.0011(13) 0.0018(11) -0.0036(12)
C35 0.0109(12) 0.0418(17) 0.0258(14) 0.0003(14) 0.0023(12) -0.0024(13)
C36 0.0113(10) 0.0366(13) 0.0212(12) 0.0014(11) 0.0032(10) 0.0010(10)
C37 0.0115(11) 0.0374(16) 0.0208(13) 0.0010(13) 0.0030(11) 0.0004(12)
C38 0.0111(11) 0.0381(16) 0.0205(13) 0.0007(13) 0.0030(11) -0.0003(13)
C39 0.0113(12) 0.0390(16) 0.0201(13) 0.0006(13) 0.0027(11) -0.0002(12)
C40 0.0114(12) 0.0381(16) 0.0205(13) 0.0008(13) 0.0027(11) -0.0003(13)
C41 0.0115(12) 0.0376(16) 0.0213(13) 0.0011(13) 0.0028(11) 0.0004(12)
C42 0.0118(12) 0.0413(17) 0.0199(14) 0.0002(14) 0.0024(12) 0.0005(13)
O1 0.0130(9) 0.0352(11) 0.0287(10) 0.0045(10) -0.0021(8) 0.0007(9)
O2 0.0079(10) 0.0410(16) 0.0210(9) 0.0005(13) -0.0015(9) -0.0008(13)
O3 0.0131(10) 0.0416(17) 0.0223(11) -0.0017(14) -0.0026(10) 0.0016(13)
O4 0.0149(9) 0.0376(12) 0.0402(11) 0.0039(11) -0.0054(9) 0.0017(9)
O7 0.0146(9) 0.0377(10) 0.0383(11) -0.0034(10) -0.0045(9) 0.0012(9)
O8 0.0400(14) 0.0439(11) 0.0700(19) -0.0032(16) -0.0045(14) 0.0009(10)
O9 0.0376(15) 0.0406(8) 0.0703(19) -0.0022(13) -0.0062(17) -0.0015(11)
O10 0.0127(9) 0.0353(11) 0.0309(10) -0.0027(10) 0.0005(9) 0.0002(9)
O11 0.0160(15) 0.0393(19) 0.0287(17) -0.0003(17) 0.0027(13) -0.0031(16)
O12 0.0155(15) 0.039(2) 0.0288(17) -0.0002(17) 0.0022(14) -0.0028(15)
O13 0.0115(9) 0.0366(11) 0.0243(11) -0.0004(9) 0.0030(9) -0.0028(9)
O14 0.0117(15) 0.042(2) 0.0263(15) 0.0008(16) 0.0024(13) -0.0022(16)
O15 0.0112(13) 0.044(2) 0.0270(17) 0.0010(17) 0.0022(13) -0.0015(16)
O16 0.0114(9) 0.0356(11) 0.0221(11) 0.0022(9) 0.0036(9) 0.0014(9)
O17 0.0116(13) 0.043(2) 0.0207(16) 0.0007(16) 0.0025(13) 0.0005(16)
O18 0.0128(15) 0.042(2) 0.0198(15) -0.0004(15) 0.0025(13) 0.0011(15)
P1 0.0118(7) 0.0340(8) 0.0310(8) 0.0038(7) -0.0011(6) 0.0010(7)
P2 0.0107(7) 0.0344(8) 0.0310(8) -0.0012(7) 0.0000(6) 0.0010(6)
P3 0.0090(7) 0.0338(8) 0.0232(8) 0.0015(6) 0.0031(6) -0.0005(6)
N1 0.0116(10) 0.0341(10) 0.0328(8) 0.0015(8) 0.0011(7) 0.0014(9)
N2 0.0100(10) 0.0343(9) 0.0265(9) -0.0002(8) 0.0013(9) 0.0005(8)
N3 0.0107(10) 0.0343(9) 0.0266(9) 0.0030(8) 0.0015(9) 0.0004(8)
O1W 0.069(6) 0.0429(13) 0.045(4) -0.015(3) 0.011(5) 0.004(4)
O2W 0.029(2) 0.0377(10) 0.032(2) 0.0026(14) 0.0013(19) -0.0001(19)
O3W 0.052(5) 0.0430(16) 0.082(7) -0.001(4) 0.020(4) -0.027(3)
O4W 0.027(2) 0.0395(10) 0.031(2) 0.0017(16) -0.0003(17) 0.0051(14)
CdB 0.0495(8) 0.0393(7) 0.0609(10) 0.0023(8) -0.0030(8) 0.0013(6)
O5B 0.057(2) 0.045(2) 0.0641(12) -0.0015(16) 0.0002(17) 0.0031(19)
O6B 0.054(2) 0.043(2) 0.0634(13) -0.0011(17) -0.0073(18) -0.0009(19)
O19B 0.0532(14) 0.062(4) 0.088(4) -0.039(6) 0.0005(19) -0.020(3)
O1A 0.0335(16) 0.0462(19) 0.076(2) 0.007(2) -0.0107(19) 0.0096(15)
O1B 0.0365(18) 0.0455(17) 0.075(2) 0.0083(19) -0.0104(19) 0.0076(16)
C14 0.0328(15) 0.0446(16) 0.0721(19) 0.0073(17) -0.0108(17) 0.0084(14)
CdA 0.0510(7) 0.0402(7) 0.0622(10) 0.0032(8) -0.0007(8) 0.0032(5)
O6A 0.059(3) 0.045(3) 0.0665(15) -0.003(2) -0.012(2) -0.004(2)
O19A 0.0471(11) 0.062(5) 0.090(4) -0.037(6) -0.0010(18) -0.022(3)
O5A 0.062(3) 0.048(3) 0.0644(12) -0.0033(18) -0.0013(19) 0.004(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
Cd1 O1W 2.286(9) . ?
Cd1 O18 2.306(6) 4_575 ?
Cd1 O2 2.308(7) . ?
Cd1 O2W 2.322(8) . ?
Cd1 O17 2.382(6) 4_575 ?
Cd1 O11 2.390(7) 1_455 ?
Cd1 O12 2.417(7) 1_455 ?
Cd1 C42 2.707(9) 4_575 ?
Cd2 O14 2.282(6) 4_476 ?
Cd2 O3W 2.306(9) . ?
Cd2 O4W 2.326(8) . ?
Cd2 O11 2.327(7) 1_455 ?
Cd2 O2 2.353(6) . ?
Cd2 O15 2.417(7) 4_476 ?
Cd2 O3 2.422(6) . ?
Cd2 C35 2.689(9) 4_476 ?
C1 C6 1.352(14) . ?
C1 C2 1.358(14) . ?
C1 O1 1.427(11) . ?
C2 C3 1.385(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.415(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.403(14) . ?
C4 C7 1.458(13) . ?
C5 C6 1.399(13) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 O2 1.215(12) . ?
C7 O3 1.297(12) . ?
C8 C9 1.358(17) . ?
C8 C13 1.364(15) . ?
C8 O4 1.406(13) . ?
C9 C10 1.372(16) . ?
C9 H9A 0.9300 . ?
C10 C11 1.410(17) . ?
C10 H10A 0.9300 . ?
C11 C12 1.348(18) . ?
C11 C14 1.469(17) . ?
C12 C13 1.392(16) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C15 O7 1.386(9) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9300 . ?
C18 C19 1.3900 . ?
C18 C21 1.463(14) . ?
C19 C20 1.3900 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 O8 1.203(15) . ?
C21 O9 1.225(15) . ?
C21 CdB 2.745(14) . ?
C22 C23 1.366(14) . ?
C22 C27 1.395(15) . ?
C22 O10 1.401(11) . ?
C23 C24 1.367(13) . ?
C23 H23A 0.9300 . ?
C24 C25 1.408(14) . ?
C24 H24A 0.9300 . ?
C25 C26 1.323(15) . ?
C25 C28 1.487(13) . ?
C26 C27 1.379(13) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 O12 1.210(12) . ?
C28 O11 1.340(13) . ?
C29 O13 1.376(11) . ?
C29 C34 1.379(14) . ?
C29 C30 1.395(13) . ?
C30 C31 1.396(13) . ?
C30 H30A 0.9300 . ?
C31 C32 1.393(14) . ?
C31 H31A 0.9300 . ?
C32 C33 1.377(13) . ?
C32 C35 1.497(13) . ?
C33 C34 1.378(13) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 O15 1.244(11) . ?
C35 O14 1.253(12) . ?
C35 Cd2 2.689(9) 4_675 ?
C36 C41 1.355(14) . ?
C36 C37 1.396(13) . ?
C36 O16 1.398(11) . ?
C37 C38 1.384(13) . ?
C37 H37A 0.9300 . ?
C38 C39 1.379(14) . ?
C38 H38A 0.9300 . ?
C39 C40 1.392(13) . ?
C39 C42 1.495(13) . ?
C40 C41 1.416(13) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 O17 1.265(11) . ?
C42 O18 1.265(12) . ?
C42 Cd1 2.707(9) 4_576 ?
O1 P1 1.595(7) . ?
O4 P1 1.578(7) . ?
O7 P2 1.587(7) . ?
O8 CdB 2.196(9) . ?
O8 CdA 2.387(9) . ?
O9 CdA 2.530(9) . ?
O9 CdB 2.532(9) . ?
O10 P2 1.580(7) . ?
O11 Cd2 2.327(7) 1_655 ?
O11 Cd1 2.390(7) 1_655 ?
O12 Cd1 2.417(7) 1_655 ?
O13 P3 1.560(7) . ?
O14 Cd2 2.282(6) 4_675 ?
O15 Cd2 2.417(7) 4_675 ?
O16 P3 1.572(7) . ?
O17 Cd1 2.382(6) 4_576 ?
O18 Cd1 2.306(6) 4_576 ?
P1 N3 1.565(9) . ?
P1 N1 1.601(9) . ?
P2 N1 1.585(9) . ?
P2 N2 1.588(9) . ?
P3 N3 1.555(9) . ?
P3 N2 1.583(9) . ?
CdB O19B 2.276(9) . ?
CdB O5B 2.276(9) . ?
CdB O6A 2.276(9) . ?
CdB O1B 2.296(9) 3_765 ?
CdB O1A 2.510(10) 3_765 ?
O6B CdA 2.258(9) . ?
O1A C14 1.200(15) . ?
O1A CdA 2.395(9) 3_765 ?
O1A CdB 2.510(10) 3_765 ?
O1B C14 1.265(16) . ?
O1B CdB 2.296(9) 3_765 ?
O1B CdA 2.392(9) 3_765 ?
CdA O19A 2.258(9) . ?
CdA O5A 2.258(9) . ?
CdA O1B 2.392(9) 3_765 ?
CdA O1A 2.396(9) 3_765 ?

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
O1W Cd1 O18 93.3(3) . 4_575 ?
O1W Cd1 O2 88.9(3) . . ?
O18 Cd1 O2 96.1(2) 4_575 . ?
O1W Cd1 O2W 176.2(3) . . ?
O18 Cd1 O2W 89.5(3) 4_575 . ?
O2 Cd1 O2W 88.1(3) . . ?
O1W Cd1 O17 97.5(3) . 4_575 ?
O18 Cd1 O17 55.6(2) 4_575 4_575 ?
O2 Cd1 O17 151.1(2) . 4_575 ?
O2W Cd1 O17 86.2(3) . 4_575 ?
O1W Cd1 O11 87.6(3) . 1_455 ?
O18 Cd1 O11 167.1(2) 4_575 1_455 ?
O2 Cd1 O11 71.1(2) . 1_455 ?
O2W Cd1 O11 89.1(3) . 1_455 ?
O17 Cd1 O11 137.0(2) 4_575 1_455 ?
O1W Cd1 O12 90.0(3) . 1_455 ?
O18 Cd1 O12 138.6(2) 4_575 1_455 ?
O2 Cd1 O12 125.3(2) . 1_455 ?
O2W Cd1 O12 89.7(3) . 1_455 ?
O17 Cd1 O12 83.0(2) 4_575 1_455 ?
O11 Cd1 O12 54.2(2) 1_455 1_455 ?
O1W Cd1 C42 96.8(3) . 4_575 ?
O18 Cd1 C42 27.8(3) 4_575 4_575 ?
O2 Cd1 C42 123.6(3) . 4_575 ?
O2W Cd1 C42 86.9(3) . 4_575 ?
O17 Cd1 C42 27.9(2) 4_575 4_575 ?
O11 Cd1 C42 164.6(3) 1_455 4_575 ?
O12 Cd1 C42 110.9(3) 1_455 4_575 ?
O14 Cd2 O3W 91.7(3) 4_476 . ?
O14 Cd2 O4W 89.6(3) 4_476 . ?
O3W Cd2 O4W 178.2(3) . . ?
O14 Cd2 O11 94.5(2) 4_476 1_455 ?
O3W Cd2 O11 87.6(3) . 1_455 ?
O4W Cd2 O11 91.1(3) . 1_455 ?
O14 Cd2 O2 166.0(2) 4_476 . ?
O3W Cd2 O2 88.0(3) . . ?
O4W Cd2 O2 90.4(2) . . ?
O11 Cd2 O2 71.4(2) 1_455 . ?
O14 Cd2 O15 55.2(2) 4_476 4_476 ?
O3W Cd2 O15 96.0(3) . 4_476 ?
O4W Cd2 O15 85.7(3) . 4_476 ?
O11 Cd2 O15 149.5(2) 1_455 4_476 ?
O2 Cd2 O15 138.8(2) . 4_476 ?
O14 Cd2 O3 140.4(2) 4_476 . ?
O3W Cd2 O3 90.8(3) . . ?
O4W Cd2 O3 88.9(2) . . ?
O11 Cd2 O3 125.1(2) 1_455 . ?
O2 Cd2 O3 53.6(2) . . ?
O15 Cd2 O3 85.2(2) 4_476 . ?
O14 Cd2 C35 27.7(3) 4_476 4_476 ?
O3W Cd2 C35 94.9(3) . 4_476 ?
O4W Cd2 C35 86.8(3) . 4_476 ?
O11 Cd2 C35 122.1(3) 1_455 4_476 ?
O2 Cd2 C35 166.2(3) . 4_476 ?
O15 Cd2 C35 27.5(3) 4_476 4_476 ?
O3 Cd2 C35 112.8(3) . 4_476 ?
C6 C1 C2 123.5(9) . . ?
C6 C1 O1 117.3(8) . . ?
C2 C1 O1 119.1(9) . . ?
C1 C2 C3 118.8(10) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C2 C3 C4 121.3(9) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 116.4(9) . . ?
C5 C4 C7 123.5(9) . . ?
C3 C4 C7 120.1(9) . . ?
C6 C5 C4 121.9(10) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C1 C6 C5 118.0(9) . . ?
C1 C6 H6A 121.0 . . ?
C5 C6 H6A 121.0 . . ?
O2 C7 O3 118.1(8) . . ?
O2 C7 C4 125.2(9) . . ?
O3 C7 C4 116.7(8) . . ?
C9 C8 C13 122.4(11) . . ?
C9 C8 O4 122.3(10) . . ?
C13 C8 O4 115.2(10) . . ?
C8 C9 C10 119.0(11) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C9 C10 C11 120.5(12) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C12 C11 C10 117.4(11) . . ?
C12 C11 C14 122.4(11) . . ?
C10 C11 C14 120.2(12) . . ?
C11 C12 C13 123.0(11) . . ?
C11 C12 H12A 118.5 . . ?
C13 C12 H12A 118.5 . . ?
C8 C13 C12 117.2(12) . . ?
C8 C13 H13A 121.4 . . ?
C12 C13 H13A 121.4 . . ?
O7 C15 C16 123.1(5) . . ?
O7 C15 C20 116.9(5) . . ?
C16 C15 C20 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C21 118.8(7) . . ?
C19 C18 C21 121.1(7) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
O8 C21 O9 117.9(13) . . ?
O8 C21 C18 120.5(11) . . ?
O9 C21 C18 121.5(11) . . ?
O8 C21 CdB 51.0(7) . . ?
O9 C21 CdB 67.0(7) . . ?
C18 C21 CdB 171.4(8) . . ?
C23 C22 C27 121.1(9) . . ?
C23 C22 O10 121.7(9) . . ?
C27 C22 O10 117.2(9) . . ?
C22 C23 C24 120.3(10) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C25 118.4(10) . . ?
C23 C24 H24A 120.8 . . ?
C25 C24 H24A 120.8 . . ?
C26 C25 C24 120.5(9) . . ?
C26 C25 C28 119.7(10) . . ?
C24 C25 C28 119.6(9) . . ?
C25 C26 C27 122.3(10) . . ?
C25 C26 H26A 118.9 . . ?
C27 C26 H26A 118.9 . . ?
C26 C27 C22 117.1(10) . . ?
C26 C27 H27A 121.4 . . ?
C22 C27 H27A 121.4 . . ?
O12 C28 O11 118.2(9) . . ?
O12 C28 C25 124.3(10) . . ?
O11 C28 C25 117.6(9) . . ?
O13 C29 C34 123.2(8) . . ?
O13 C29 C30 116.8(9) . . ?
C34 C29 C30 120.0(9) . . ?
C29 C30 C31 119.1(9) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
C32 C31 C30 120.8(9) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C33 C32 C31 118.6(9) . . ?
C33 C32 C35 120.6(9) . . ?
C31 C32 C35 120.8(9) . . ?
C32 C33 C34 121.5(9) . . ?
C32 C33 H33A 119.3 . . ?
C34 C33 H33A 119.3 . . ?
C29 C34 C33 120.0(9) . . ?
C29 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
O15 C35 O14 121.7(9) . . ?
O15 C35 C32 119.1(9) . . ?
O14 C35 C32 119.2(8) . . ?
O15 C35 Cd2 64.0(5) . 4_675 ?
O14 C35 Cd2 57.8(5) . 4_675 ?
C32 C35 Cd2 176.6(7) . 4_675 ?
C41 C36 C37 122.6(9) . . ?
C41 C36 O16 120.4(8) . . ?
C37 C36 O16 116.9(8) . . ?
C38 C37 C36 119.1(9) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
C39 C38 C37 119.3(9) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C38 C39 C40 121.2(9) . . ?
C38 C39 C42 119.9(8) . . ?
C40 C39 C42 118.9(9) . . ?
C39 C40 C41 119.4(9) . . ?
C39 C40 H40A 120.3 . . ?
C41 C40 H40A 120.3 . . ?
C36 C41 C40 118.2(9) . . ?
C36 C41 H41A 120.9 . . ?
C40 C41 H41A 120.9 . . ?
O17 C42 O18 119.8(8) . . ?
O17 C42 C39 121.9(8) . . ?
O18 C42 C39 118.3(8) . . ?
O17 C42 Cd1 61.7(5) . 4_576 ?
O18 C42 Cd1 58.2(5) . 4_576 ?
C39 C42 Cd1 174.8(7) . 4_576 ?
C1 O1 P1 118.7(6) . . ?
C7 O2 Cd1 153.2(6) . . ?
C7 O2 Cd2 96.5(6) . . ?
Cd1 O2 Cd2 107.3(2) . . ?
C7 O3 Cd2 91.0(5) . . ?
C8 O4 P1 128.6(7) . . ?
C15 O7 P2 125.8(6) . . ?
C21 O8 CdB 103.8(8) . . ?
C21 O8 CdA 98.3(8) . . ?
CdB O8 CdA 14.93(10) . . ?
C21 O9 CdA 90.7(8) . . ?
C21 O9 CdB 86.5(8) . . ?
CdA O9 CdB 14.18(8) . . ?
C22 O10 P2 121.5(6) . . ?
C28 O11 Cd2 157.2(7) . 1_655 ?
C28 O11 Cd1 92.5(6) . 1_655 ?
Cd2 O11 Cd1 105.5(3) 1_655 1_655 ?
C28 O12 Cd1 94.7(6) . 1_655 ?
C29 O13 P3 129.6(7) . . ?
C35 O14 Cd2 94.5(6) . 4_675 ?
C35 O15 Cd2 88.5(6) . 4_675 ?
C36 O16 P3 129.0(6) . . ?
C42 O17 Cd1 90.5(5) . 4_576 ?
C42 O18 Cd1 94.0(5) . 4_576 ?
N3 P1 O4 107.7(4) . . ?
N3 P1 O1 109.0(4) . . ?
O4 P1 O1 99.2(4) . . ?
N3 P1 N1 117.7(5) . . ?
O4 P1 N1 111.5(4) . . ?
O1 P1 N1 110.1(4) . . ?
O10 P2 N1 111.0(4) . . ?
O10 P2 O7 100.0(4) . . ?
N1 P2 O7 110.2(4) . . ?
O10 P2 N2 108.2(4) . . ?
N1 P2 N2 118.8(5) . . ?
O7 P2 N2 106.9(4) . . ?
N3 P3 O13 107.9(4) . . ?
N3 P3 O16 110.3(4) . . ?
O13 P3 O16 102.1(4) . . ?
N3 P3 N2 118.1(5) . . ?
O13 P3 N2 110.4(4) . . ?
O16 P3 N2 106.9(4) . . ?
P2 N1 P1 120.0(6) . . ?
P3 N2 P2 120.7(5) . . ?
P3 N3 P1 122.6(6) . . ?
O8 CdB O19B 141.5(7) . . ?
O8 CdB O5B 96.0(6) . . ?
O19B CdB O5B 82.7(9) . . ?
O8 CdB O6A 104.3(6) . . ?
O19B CdB O6A 70.6(8) . . ?
O5B CdB O6A 153.4(8) . . ?
O8 CdB O1B 81.6(4) . 3_765 ?
O19B CdB O1B 136.4(7) . 3_765 ?
O5B CdB O1B 87.6(6) . 3_765 ?
O6A CdB O1B 112.0(6) . 3_765 ?
O8 CdB O1A 132.3(3) . 3_765 ?
O19B CdB O1A 84.3(7) . 3_765 ?
O5B CdB O1A 72.9(6) . 3_765 ?
O6A CdB O1A 104.3(5) . 3_765 ?
O1B CdB O1A 52.3(3) 3_765 3_765 ?
O8 CdB O9 51.6(3) . . ?
O19B CdB O9 90.4(7) . . ?
O5B CdB O9 82.3(6) . . ?
O6A CdB O9 96.8(5) . . ?
O1B CdB O9 130.3(3) 3_765 . ?
O1A CdB O9 155.1(4) 3_765 . ?
O8 CdB C21 25.2(3) . . ?
O19B CdB C21 116.7(7) . . ?
O5B CdB C21 88.4(6) . . ?
O6A CdB C21 102.7(6) . . ?
O1B CdB C21 105.3(4) 3_765 . ?
O1A CdB C21 150.2(4) 3_765 . ?
O9 CdB C21 26.5(3) . . ?
C14 O1A CdA 94.5(8) . 3_765 ?
C14 O1A CdB 89.8(8) . 3_765 ?
CdA O1A CdB 14.39(9) 3_765 3_765 ?
C14 O1B CdB 98.3(7) . 3_765 ?
C14 O1B CdA 92.9(8) . 3_765 ?
CdB O1B CdA 15.14(9) 3_765 3_765 ?
O1A C14 O1B 119.2(12) . . ?
O1A C14 C11 121.2(13) . . ?
O1B C14 C11 119.5(12) . . ?
O19A CdA O5A 97.7(8) . . ?
O19A CdA O6B 91.3(8) . . ?
O5A CdA O6B 169.0(8) . . ?
O19A CdA O8 127.4(6) . . ?
O5A CdA O8 95.1(6) . . ?
O6B CdA O8 74.4(6) . . ?
O19A CdA O1B 152.7(5) . 3_765 ?
O5A CdA O1B 93.5(6) . 3_765 ?
O6B CdA O1B 81.1(6) . 3_765 ?
O8 CdA O1B 75.9(3) . 3_765 ?
O19A CdA O1A 101.7(6) . 3_765 ?
O5A CdA O1A 92.7(5) . 3_765 ?
O6B CdA O1A 91.5(6) . 3_765 ?
O8 CdA O1A 128.4(3) . 3_765 ?
O1B CdA O1A 52.8(3) 3_765 3_765 ?
O19A CdA O9 79.0(5) . . ?
O5A CdA O9 90.7(5) . . ?
O6B CdA O9 84.9(6) . . ?
O8 CdA O9 50.0(3) . . ?
O1B CdA O9 125.8(3) 3_765 . ?
O1A CdA O9 176.3(4) 3_765 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.8(17) . . . . ?
O1 C1 C2 C3 176.6(9) . . . . ?
C1 C2 C3 C4 1.6(16) . . . . ?
C2 C3 C4 C5 -3.4(15) . . . . ?
C2 C3 C4 C7 179.5(10) . . . . ?
C3 C4 C5 C6 3.1(16) . . . . ?
C7 C4 C5 C6 180.0(10) . . . . ?
C2 C1 C6 C5 -1.1(17) . . . . ?
O1 C1 C6 C5 -177.0(9) . . . . ?
C4 C5 C6 C1 -0.9(16) . . . . ?
C5 C4 C7 O2 166.2(10) . . . . ?
C3 C4 C7 O2 -17.0(17) . . . . ?
C5 C4 C7 O3 -15.7(15) . . . . ?
C3 C4 C7 O3 161.1(10) . . . . ?
C13 C8 C9 C10 4(2) . . . . ?
O4 C8 C9 C10 -172.8(11) . . . . ?
C8 C9 C10 C11 -8(2) . . . . ?
C9 C10 C11 C12 7(2) . . . . ?
C9 C10 C11 C14 -173.5(13) . . . . ?
C10 C11 C12 C13 -3(2) . . . . ?
C14 C11 C12 C13 178.2(13) . . . . ?
C9 C8 C13 C12 0.7(19) . . . . ?
O4 C8 C13 C12 177.6(11) . . . . ?
C11 C12 C13 C8 -1(2) . . . . ?
O7 C15 C16 C17 -179.2(8) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C21 -177.7(10) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C21 C18 C19 C20 177.6(10) . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
O7 C15 C20 C19 179.2(8) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C17 C18 C21 O8 -4.1(17) . . . . ?
C19 C18 C21 O8 178.3(11) . . . . ?
C17 C18 C21 O9 178.1(11) . . . . ?
C19 C18 C21 O9 0.5(18) . . . . ?
C17 C18 C21 CdB 6(7) . . . . ?
C19 C18 C21 CdB -172(6) . . . . ?
C27 C22 C23 C24 -1.6(17) . . . . ?
O10 C22 C23 C24 -180.0(9) . . . . ?
C22 C23 C24 C25 -2.0(16) . . . . ?
C23 C24 C25 C26 1.8(17) . . . . ?
C23 C24 C25 C28 -173.8(10) . . . . ?
C24 C25 C26 C27 2.1(17) . . . . ?
C28 C25 C26 C27 177.6(10) . . . . ?
C25 C26 C27 C22 -5.5(17) . . . . ?
C23 C22 C27 C26 5.3(16) . . . . ?
O10 C22 C27 C26 -176.3(9) . . . . ?
C26 C25 C28 O12 -13.8(18) . . . . ?
C24 C25 C28 O12 161.8(11) . . . . ?
C26 C25 C28 O11 165.6(10) . . . . ?
C24 C25 C28 O11 -18.8(15) . . . . ?
O13 C29 C30 C31 -176.6(9) . . . . ?
C34 C29 C30 C31 2.6(16) . . . . ?
C29 C30 C31 C32 -1.1(16) . . . . ?
C30 C31 C32 C33 -0.8(16) . . . . ?
C30 C31 C32 C35 -179.5(10) . . . . ?
C31 C32 C33 C34 1.2(16) . . . . ?
C35 C32 C33 C34 179.9(10) . . . . ?
O13 C29 C34 C33 176.9(9) . . . . ?
C30 C29 C34 C33 -2.2(16) . . . . ?
C32 C33 C34 C29 0.2(16) . . . . ?
C33 C32 C35 O15 176.3(10) . . . . ?
C31 C32 C35 O15 -5.0(16) . . . . ?
C33 C32 C35 O14 -3.4(16) . . . . ?
C31 C32 C35 O14 175.3(10) . . . . ?
C33 C32 C35 Cd2 -28(15) . . . 4_675 ?
C31 C32 C35 Cd2 151(13) . . . 4_675 ?
C41 C36 C37 C38 2.9(16) . . . . ?
O16 C36 C37 C38 -174.4(9) . . . . ?
C36 C37 C38 C39 -2.7(15) . . . . ?
C37 C38 C39 C40 1.4(16) . . . . ?
C37 C38 C39 C42 179.5(10) . . . . ?
C38 C39 C40 C41 -0.2(16) . . . . ?
C42 C39 C40 C41 -178.3(9) . . . . ?
C37 C36 C41 C40 -1.6(16) . . . . ?
O16 C36 C41 C40 175.5(9) . . . . ?
C39 C40 C41 C36 0.2(15) . . . . ?
C38 C39 C42 O17 -5.4(16) . . . . ?
C40 C39 C42 O17 172.8(10) . . . . ?
C38 C39 C42 O18 172.6(10) . . . . ?
C40 C39 C42 O18 -9.2(15) . . . . ?
C38 C39 C42 Cd1 126(8) . . . 4_576 ?
C40 C39 C42 Cd1 -56(9) . . . 4_576 ?
C6 C1 O1 P1 -114.4(9) . . . . ?
C2 C1 O1 P1 69.6(11) . . . . ?
O3 C7 O2 Cd1 143.8(11) . . . . ?
C4 C7 O2 Cd1 -38(2) . . . . ?
O3 C7 O2 Cd2 -8.8(10) . . . . ?
C4 C7 O2 Cd2 169.3(10) . . . . ?
O1W Cd1 O2 C7 104.2(16) . . . . ?
O18 Cd1 O2 C7 11.0(16) 4_575 . . . ?
O2W Cd1 O2 C7 -78.3(16) . . . . ?
O17 Cd1 O2 C7 0.4(19) 4_575 . . . ?
O11 Cd1 O2 C7 -168.0(16) 1_455 . . . ?
O12 Cd1 O2 C7 -166.6(15) 1_455 . . . ?
C42 Cd1 O2 C7 6.8(17) 4_575 . . . ?
O1W Cd1 O2 Cd2 -104.5(3) . . . . ?
O18 Cd1 O2 Cd2 162.3(3) 4_575 . . . ?
O2W Cd1 O2 Cd2 73.0(3) . . . . ?
O17 Cd1 O2 Cd2 151.7(4) 4_575 . . . ?
O11 Cd1 O2 Cd2 -16.7(3) 1_455 . . . ?
O12 Cd1 O2 Cd2 -15.3(4) 1_455 . . . ?
C42 Cd1 O2 Cd2 158.1(3) 4_575 . . . ?
O14 Cd2 O2 C7 -176.5(10) 4_476 . . . ?
O3W Cd2 O2 C7 -87.3(7) . . . . ?
O4W Cd2 O2 C7 93.5(7) . . . . ?
O11 Cd2 O2 C7 -175.5(7) 1_455 . . . ?
O15 Cd2 O2 C7 9.6(8) 4_476 . . . ?
O3 Cd2 O2 C7 5.1(6) . . . . ?
C35 Cd2 O2 C7 15.2(16) 4_476 . . . ?
O14 Cd2 O2 Cd1 16.1(12) 4_476 . . . ?
O3W Cd2 O2 Cd1 105.3(4) . . . . ?
O4W Cd2 O2 Cd1 -73.9(3) . . . . ?
O11 Cd2 O2 Cd1 17.1(3) 1_455 . . . ?
O15 Cd2 O2 Cd1 -157.8(3) 4_476 . . . ?
O3 Cd2 O2 Cd1 -162.3(4) . . . . ?
C35 Cd2 O2 Cd1 -152.2(11) 4_476 . . . ?
O2 C7 O3 Cd2 8.5(10) . . . . ?
C4 C7 O3 Cd2 -169.8(8) . . . . ?
O14 Cd2 O3 C7 175.9(6) 4_476 . . . ?
O3W Cd2 O3 C7 82.2(6) . . . . ?
O4W Cd2 O3 C7 -96.0(6) . . . . ?
O11 Cd2 O3 C7 -5.4(7) 1_455 . . . ?
O2 Cd2 O3 C7 -4.8(6) . . . . ?
O15 Cd2 O3 C7 178.2(6) 4_476 . . . ?
C35 Cd2 O3 C7 177.8(6) 4_476 . . . ?
C9 C8 O4 P1 -45.9(16) . . . . ?
C13 C8 O4 P1 137.2(10) . . . . ?
C16 C15 O7 P2 -44.3(10) . . . . ?
C20 C15 O7 P2 136.4(6) . . . . ?
O9 C21 O8 CdB -4.0(16) . . . . ?
C18 C21 O8 CdB 178.2(10) . . . . ?
O9 C21 O8 CdA -18.1(15) . . . . ?
C18 C21 O8 CdA 164.0(11) . . . . ?
CdB C21 O8 CdA -14.17(16) . . . . ?
O8 C21 O9 CdA 16.9(14) . . . . ?
C18 C21 O9 CdA -165.3(12) . . . . ?
CdB C21 O9 CdA 13.54(10) . . . . ?
O8 C21 O9 CdB 3.4(14) . . . . ?
C18 C21 O9 CdB -178.8(12) . . . . ?
C23 C22 O10 P2 64.9(12) . . . . ?
C27 C22 O10 P2 -113.5(10) . . . . ?
O12 C28 O11 Cd2 135.0(14) . . . 1_655 ?
C25 C28 O11 Cd2 -44(2) . . . 1_655 ?
O12 C28 O11 Cd1 -7.3(10) . . . 1_655 ?
C25 C28 O11 Cd1 173.3(9) . . . 1_655 ?
O11 C28 O12 Cd1 7.3(10) . . . 1_655 ?
C25 C28 O12 Cd1 -173.4(10) . . . 1_655 ?
C34 C29 O13 P3 55.8(14) . . . . ?
C30 C29 O13 P3 -125.1(9) . . . . ?
O15 C35 O14 Cd2 2.0(12) . . . 4_675 ?
C32 C35 O14 Cd2 -178.3(9) . . . 4_675 ?
O14 C35 O15 Cd2 -1.9(11) . . . 4_675 ?
C32 C35 O15 Cd2 178.5(9) . . . 4_675 ?
C41 C36 O16 P3 58.0(13) . . . . ?
C37 C36 O16 P3 -124.7(9) . . . . ?
O18 C42 O17 Cd1 -2.4(10) . . . 4_576 ?
C39 C42 O17 Cd1 175.6(9) . . . 4_576 ?
O17 C42 O18 Cd1 2.5(11) . . . 4_576 ?
C39 C42 O18 Cd1 -175.5(9) . . . 4_576 ?
C8 O4 P1 N3 -170.5(9) . . . . ?
C8 O4 P1 O1 76.1(9) . . . . ?
C8 O4 P1 N1 -39.9(10) . . . . ?
C1 O1 P1 N3 47.0(8) . . . . ?
C1 O1 P1 O4 159.4(7) . . . . ?
C1 O1 P1 N1 -83.6(8) . . . . ?
C22 O10 P2 N1 -81.6(8) . . . . ?
C22 O10 P2 O7 162.1(8) . . . . ?
C22 O10 P2 N2 50.4(8) . . . . ?
C15 O7 P2 O10 79.9(8) . . . . ?
C15 O7 P2 N1 -37.0(8) . . . . ?
C15 O7 P2 N2 -167.4(7) . . . . ?
C29 O13 P3 N3 134.1(8) . . . . ?
C29 O13 P3 O16 -109.6(8) . . . . ?
C29 O13 P3 N2 3.7(10) . . . . ?
C36 O16 P3 N3 5.3(9) . . . . ?
C36 O16 P3 O13 -109.2(8) . . . . ?
C36 O16 P3 N2 134.8(8) . . . . ?
O10 P2 N1 P1 130.7(5) . . . . ?
O7 P2 N1 P1 -119.4(5) . . . . ?
N2 P2 N1 P1 4.3(7) . . . . ?
N3 P1 N1 P2 8.8(7) . . . . ?
O4 P1 N1 P2 -116.4(6) . . . . ?
O1 P1 N1 P2 134.5(5) . . . . ?
N3 P3 N2 P2 5.1(7) . . . . ?
O13 P3 N2 P2 129.9(5) . . . . ?
O16 P3 N2 P2 -119.8(5) . . . . ?
O10 P2 N2 P3 -139.2(5) . . . . ?
N1 P2 N2 P3 -11.5(7) . . . . ?
O7 P2 N2 P3 113.8(6) . . . . ?
O13 P3 N3 P1 -117.0(6) . . . . ?
O16 P3 N3 P1 132.2(5) . . . . ?
N2 P3 N3 P1 9.0(8) . . . . ?
O4 P1 N3 P3 111.2(6) . . . . ?
O1 P1 N3 P3 -142.1(5) . . . . ?
N1 P1 N3 P3 -15.8(8) . . . . ?
C21 O8 CdB O19B 12.8(16) . . . . ?
CdA O8 CdB O19B 82.9(12) . . . . ?
C21 O8 CdB O5B -73.1(11) . . . . ?
CdA O8 CdB O5B -3.0(7) . . . . ?
C21 O8 CdB O6A 89.5(11) . . . . ?
CdA O8 CdB O6A 159.6(7) . . . . ?
C21 O8 CdB O1B -159.8(10) . . . 3_765 ?
CdA O8 CdB O1B -89.7(5) . . . 3_765 ?
C21 O8 CdB O1A -145.4(9) . . . 3_765 ?
CdA O8 CdB O1A -75.3(6) . . . 3_765 ?
C21 O8 CdB O9 2.2(9) . . . . ?
CdA O8 CdB O9 72.2(6) . . . . ?
CdA O8 CdB C21 70.1(10) . . . . ?
C21 O9 CdB O8 -2.1(8) . . . . ?
CdA O9 CdB O8 -109.1(6) . . . . ?
C21 O9 CdB O19B -175.5(11) . . . . ?
CdA O9 CdB O19B 77.5(8) . . . . ?
C21 O9 CdB O5B 101.9(10) . . . . ?
CdA O9 CdB O5B -5.1(7) . . . . ?
C21 O9 CdB O6A -105.0(10) . . . . ?
CdA O9 CdB O6A 148.0(7) . . . . ?
C21 O9 CdB O1B 21.7(10) . . . 3_765 ?
CdA O9 CdB O1B -85.4(6) . . . 3_765 ?
C21 O9 CdB O1A 107.3(11) . . . 3_765 ?
CdA O9 CdB O1A 0.3(7) . . . 3_765 ?
CdA O9 CdB C21 -107.0(9) . . . . ?
O9 C21 CdB O8 176.2(15) . . . . ?
C18 C21 CdB O8 -11(6) . . . . ?
O8 C21 CdB O19B -171.1(11) . . . . ?
O9 C21 CdB O19B 5.1(12) . . . . ?
C18 C21 CdB O19B 178(6) . . . . ?
O8 C21 CdB O5B 107.8(11) . . . . ?
O9 C21 CdB O5B -76.0(10) . . . . ?
C18 C21 CdB O5B 97(7) . . . . ?
O8 C21 CdB O6A -96.6(11) . . . . ?
O9 C21 CdB O6A 79.5(10) . . . . ?
C18 C21 CdB O6A -107(6) . . . . ?
O8 C21 CdB O1B 20.8(10) . . . 3_765 ?
O9 C21 CdB O1B -163.0(8) . . . 3_765 ?
C18 C21 CdB O1B 10(7) . . . 3_765 ?
O8 C21 CdB O1A 57.8(13) . . . 3_765 ?
O9 C21 CdB O1A -126.0(9) . . . 3_765 ?
C18 C21 CdB O1A 47(7) . . . 3_765 ?
O8 C21 CdB O9 -176.2(15) . . . . ?
C18 C21 CdB O9 173(7) . . . . ?
CdA O1A C14 O1B 8.0(15) 3_765 . . . ?
CdB O1A C14 O1B -5.6(14) 3_765 . . . ?
CdA O1A C14 C11 -175.1(12) 3_765 . . . ?
CdB O1A C14 C11 171.3(13) 3_765 . . . ?
CdB O1B C14 O1A 6.2(16) 3_765 . . . ?
CdA O1B C14 O1A -8.0(15) 3_765 . . . ?
CdB O1B C14 C11 -170.8(11) 3_765 . . . ?
CdA O1B C14 C11 175.0(12) 3_765 . . . ?
C12 C11 C14 O1A 0(2) . . . . ?
C10 C11 C14 O1A -179.6(14) . . . . ?
C12 C11 C14 O1B 176.6(14) . . . . ?
C10 C11 C14 O1B -3(2) . . . . ?
C21 O8 CdA O19A 27.0(12) . . . . ?
CdB O8 CdA O19A -85.6(8) . . . . ?
C21 O8 CdA O5A -76.7(10) . . . . ?
CdB O8 CdA O5A 170.7(7) . . . . ?
C21 O8 CdA O6B 106.5(10) . . . . ?
CdB O8 CdA O6B -6.2(7) . . . . ?
C21 O8 CdA O1B -169.0(9) . . . 3_765 ?
CdB O8 CdA O1B 78.4(5) . . . 3_765 ?
C21 O8 CdA O1A -174.2(9) . . . 3_765 ?
CdB O8 CdA O1A 73.1(6) . . . 3_765 ?
C21 O8 CdA O9 10.0(8) . . . . ?
CdB O8 CdA O9 -102.6(6) . . . . ?
C21 O9 CdA O19A -176.0(10) . . . . ?
CdB O9 CdA O19A -103.4(7) . . . . ?
C21 O9 CdA O5A 86.3(10) . . . . ?
CdB O9 CdA O5A 158.9(7) . . . . ?
C21 O9 CdA O6B -83.7(10) . . . . ?
CdB O9 CdA O6B -11.0(7) . . . . ?
C21 O9 CdA O8 -9.7(8) . . . . ?
CdB O9 CdA O8 62.9(6) . . . . ?
C21 O9 CdA O1B -8.5(10) . . . 3_765 ?
CdB O9 CdA O1B 64.1(5) . . . 3_765 ?
C21 O9 CdA O1A -75(5) . . . 3_765 ?
CdB O9 CdA O1A -2(5) . . . 3_765 ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         3.598
_refine_diff_density_min         -4.186
_refine_diff_density_rms         0.214

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.008 0.000 -0.010 2331.9 363.3
2 0.407 0.500 -0.112 2331.7 362.5
_platon_squeeze_details          
;
;


data_compound2
_database_code_depnum_ccdc_archive 'CCDC 867887'
#TrackingRef 'p.cif'


_audit_update_record             
;
2012-11-07 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H24 Cd2 N3 O20 P3'
_chemical_formula_weight         1208.37

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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-3c1

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

_cell_length_a                   17.3867(4)
_cell_length_b                   17.3867(4)
_cell_length_c                   11.3455(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2970.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1196
_cell_measurement_theta_min      0.950
_cell_measurement_theta_max      0.958

_exptl_crystal_description       needle
_exptl_crystal_colour            cololess
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7821
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1701
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1701
_reflns_number_gt                883
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation,1998)'
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        
'teXsan (Molecular Structure Corporation & Rigaku Corporation, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'diamond 3.0'
_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. All H atoms were placed
geometrically, with C---H = 0.93 (aromatic) , and refined using a riding-atom
model, with Uiso(H) = 1.2Ueq(C). Structure refinement after modification of
the data for the non-coordinate lattice solvent molecules with the SQUEEZE
routine of PLATON led to better refinement and data convergence.

In the final refinement of the crystal structures, all of the heavy metal atoms
were refined anisotropically. The organic hydrogen atoms were generated geometrically.
The hydrogen atoms were placed in idealised positions and refined using a riding
model to the atom to which they were attached. In furthur, the two-fold disorder model of
the 4-formylphenoxy substituents in the crystal structure were set up with the
total occupancy of 1. The oxygen and carbon atoms
were refined isotropically due to the instability of their anisotropic
refinements. The missing hydrogen atoms
and solvent molecules that cannot be located in the Fourier difference map
and squeezedd out by PLATON routine were added to the formula in the final
cycles of refinement. Calculated with EA and TGA data, the solvent molecules
should be two auqa molelcules and one DMF molecule. The whole formula should
be C45 H39 Cd2 N4 O23 P3. Associated changes in formula weight, density, mu
and F000 may account for the difference in calculated values and reported
ones.
;

_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^)+(0.2000P)^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_number_reflns         1701
_refine_ls_number_parameters     179
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2932
_refine_ls_wR_factor_gt          0.2596
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.6667 0.3333 0.33660(8) 0.0693(6) Uani 1 3 d SDU . .
O1W O 0.6667 0.3333 0.5352(8) 0.162(7) Uani 1 3 d SDU . .
C1 C 0.5020(13) 0.2301(10) 0.2655(11) 0.076(3) Uani 0.50 1 d PDU A -1
O1 O 0.5221(8) 0.2091(10) 0.3531(11) 0.093(3) Uani 0.50 1 d PDU A -1
O2 O 0.5454(9) 0.2877(9) 0.1998(12) 0.087(3) Uani 0.50 1 d PDU A -1
C5 C 0.2323(4) 0.0524(5) 0.1348(8) 0.073(3) Uani 0.50 1 d PGDU A -1
C6 C 0.2934(6) 0.1210(7) 0.0640(7) 0.082(3) Uani 0.50 1 d PGDU A -1
H6 H 0.2771 0.1293 -0.0110 0.098 Uiso 0.50 1 calc PR A -1
C7 C 0.3789(6) 0.1774(7) 0.1052(9) 0.081(3) Uani 0.50 1 d PGU A -1
H7 H 0.4198 0.2234 0.0578 0.097 Uiso 0.50 1 calc PR A -1
C2 C 0.4033(5) 0.1652(7) 0.2173(8) 0.073(3) Uani 0.50 1 d PGDU A -1
C3 C 0.3421(6) 0.0965(8) 0.2881(7) 0.081(4) Uani 0.50 1 d PGU A -1
H3 H 0.3584 0.0883 0.3631 0.097 Uiso 0.50 1 calc PR A -1
C4 C 0.2566(5) 0.0401(6) 0.2469(8) 0.079(3) Uani 0.50 1 d PGDU A -1
H4 H 0.2157 -0.0058 0.2943 0.095 Uiso 0.50 1 calc PR A -1
O3 O 0.1443(6) -0.0079(6) 0.1007(8) 0.075(2) Uani 0.50 1 d PDU A -1
O1A O 0.5195(8) 0.3149(10) 0.3679(10) 0.103(3) Uani 0.50 1 d PDU . -2
O2A O 0.5424(10) 0.2444(11) 0.2297(14) 0.091(3) Uani 0.50 1 d PDU . -2
C1A C 0.4852(13) 0.2647(11) 0.2745(12) 0.086(3) Uani 0.50 1 d PDU . -2
C2A C 0.3992(5) 0.2361(8) 0.2361(8) 0.074(3) Uani 0.50 1 d PGDU . -2
C3A C 0.3378(6) 0.2450(7) 0.3044(6) 0.070(3) Uani 0.50 1 d PGU . -2
H3A H 0.3537 0.2708 0.3788 0.084 Uiso 0.50 1 calc PR . -2
C4A C 0.2526(5) 0.2154(6) 0.2616(7) 0.068(3) Uani 0.50 1 d PGDU . -2
H4A H 0.2115 0.2214 0.3073 0.081 Uiso 0.50 1 calc PR . -2
C5A C 0.2288(4) 0.1769(6) 0.1505(8) 0.062(3) Uani 0.50 1 d PGDU . -2
C6A C 0.2903(6) 0.1680(7) 0.0822(7) 0.071(3) Uani 0.50 1 d PGDU . -2
H6A H 0.2744 0.1422 0.0078 0.085 Uiso 0.50 1 calc PR . -2
C7A C 0.3755(6) 0.1976(8) 0.1250(8) 0.081(3) Uani 0.50 1 d PGU . -2
H7A H 0.4166 0.1916 0.0792 0.097 Uiso 0.50 1 calc PR . -2
O3A O 0.1404(6) 0.1462(6) 0.1158(8) 0.064(2) Uani 0.50 1 d PDU . -2
P1 P 0.0910(2) 0.0000(2) -0.0045(2) 0.0642(19) Uani 0.475(19) 1 d PU . .
N1 N 0.0910(2) 0.0000(2) -0.0045(2) 0.060(3) Uani 0.525(19) 1 d PU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0699(6) 0.0699(6) 0.0683(8) 0.000 0.000 0.0349(3)
O1W 0.200(12) 0.200(12) 0.087(6) 0.000 0.000 0.100(6)
C1 0.052(4) 0.097(6) 0.084(5) -0.003(4) 0.014(4) 0.040(4)
O1 0.064(5) 0.111(6) 0.094(5) 0.012(4) 0.007(4) 0.036(4)
O2 0.057(4) 0.104(7) 0.092(5) 0.007(4) 0.002(4) 0.034(5)
C5 0.052(5) 0.082(6) 0.078(5) 0.001(5) 0.005(4) 0.027(5)
C6 0.059(5) 0.088(6) 0.080(5) 0.001(5) 0.006(4) 0.023(5)
C7 0.064(4) 0.082(6) 0.075(5) -0.007(4) 0.007(4) 0.020(5)
C2 0.057(4) 0.084(5) 0.078(4) -0.003(4) 0.009(4) 0.036(4)
C3 0.059(5) 0.095(7) 0.079(6) -0.001(5) 0.004(5) 0.032(5)
C4 0.059(5) 0.094(7) 0.071(5) -0.004(6) 0.004(5) 0.028(5)
O3 0.059(4) 0.078(5) 0.078(4) 0.000(4) 0.001(3) 0.026(4)
O1A 0.076(6) 0.139(8) 0.083(5) -0.002(5) 0.001(5) 0.046(6)
O2A 0.059(4) 0.108(6) 0.102(5) 0.004(4) 0.002(4) 0.039(5)
C1A 0.060(4) 0.104(6) 0.087(4) 0.003(4) 0.002(4) 0.036(4)
C2A 0.061(4) 0.084(5) 0.077(5) 0.001(5) 0.007(4) 0.037(4)
C3A 0.068(5) 0.071(6) 0.070(5) 0.007(5) 0.006(4) 0.034(5)
C4A 0.071(5) 0.062(6) 0.076(5) 0.007(5) 0.009(5) 0.037(5)
C5A 0.070(5) 0.056(5) 0.069(5) 0.003(4) 0.006(4) 0.036(5)
C6A 0.060(4) 0.076(6) 0.077(5) -0.006(4) 0.005(4) 0.034(5)
C7A 0.062(4) 0.085(5) 0.079(5) -0.006(4) 0.006(4) 0.024(4)
O3A 0.063(5) 0.060(6) 0.084(5) 0.008(4) 0.018(4) 0.041(5)
P1 0.063(2) 0.063(2) 0.069(2) -0.0005(9) 0.0009(9) 0.0334(12)
N1 0.060(3) 0.060(3) 0.060(3) 0.0000(10) 0.0000(10) 0.0300(18)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1W 2.253(9) . ?
Cd1 O2A 2.278(16) 2_655 ?
Cd1 O2A 2.278(16) . ?
Cd1 O2A 2.278(16) 3_665 ?
Cd1 O1 2.364(13) 2_655 ?
Cd1 O1 2.364(13) . ?
Cd1 O1 2.364(13) 3_665 ?
Cd1 O2 2.410(15) 2_655 ?
Cd1 O2 2.410(15) . ?
Cd1 O2 2.410(15) 3_665 ?
Cd1 O1A 2.440(13) 2_655 ?
Cd1 O1A 2.440(13) 3_665 ?
C1 O1 1.171(11) . ?
C1 O2 1.171(11) . ?
C1 C2 1.61(2) . ?
C5 C6 1.3900 . ?
C5 C4 1.3900 . ?
C5 O3 1.409(9) . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C2 1.3900 . ?
C7 H7 0.9300 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
O3 P1 1.559(9) . ?
O1A C1A 1.312(15) . ?
O2A C1A 1.312(15) . ?
C1A C2A 1.39(2) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9300 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9300 . ?
C5A C6A 1.3900 . ?
C5A O3A 1.409(9) . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
O3A P1 1.560(9) 9 ?
O3A N1 1.560(9) 9 ?
P1 O3A 1.560(9) 8 ?
P1 N1 1.585(3) 8 ?
P1 P1 1.585(3) 8 ?
P1 P1 1.585(3) 9 ?
P1 N1 1.585(3) 9 ?

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
O1W Cd1 O2A 122.2(4) . 2_655 ?
O1W Cd1 O2A 122.2(4) . . ?
O2A Cd1 O2A 94.3(5) 2_655 . ?
O1W Cd1 O2A 122.2(4) . 3_665 ?
O2A Cd1 O2A 94.3(5) 2_655 3_665 ?
O2A Cd1 O2A 94.3(5) . 3_665 ?
O1W Cd1 O1 85.4(3) . 2_655 ?
O2A Cd1 O1 37.6(4) 2_655 2_655 ?
O2A Cd1 O1 124.6(5) . 2_655 ?
O2A Cd1 O1 110.5(5) 3_665 2_655 ?
O1W Cd1 O1 85.4(3) . . ?
O2A Cd1 O1 110.5(5) 2_655 . ?
O2A Cd1 O1 37.6(4) . . ?
O2A Cd1 O1 124.6(5) 3_665 . ?
O1 Cd1 O1 119.38(8) 2_655 . ?
O1W Cd1 O1 85.4(3) . 3_665 ?
O2A Cd1 O1 124.6(5) 2_655 3_665 ?
O2A Cd1 O1 110.5(5) . 3_665 ?
O2A Cd1 O1 37.6(4) 3_665 3_665 ?
O1 Cd1 O1 119.38(8) 2_655 3_665 ?
O1 Cd1 O1 119.38(8) . 3_665 ?
O1W Cd1 O2 130.1(3) . 2_655 ?
O2A Cd1 O2 19.4(5) 2_655 2_655 ?
O2A Cd1 O2 75.3(5) . 2_655 ?
O2A Cd1 O2 99.7(5) 3_665 2_655 ?
O1 Cd1 O2 52.8(4) 2_655 2_655 ?
O1 Cd1 O2 92.4(5) . 2_655 ?
O1 Cd1 O2 135.7(5) 3_665 2_655 ?
O1W Cd1 O2 130.1(3) . . ?
O2A Cd1 O2 99.7(5) 2_655 . ?
O2A Cd1 O2 19.4(5) . . ?
O2A Cd1 O2 75.3(5) 3_665 . ?
O1 Cd1 O2 135.7(5) 2_655 . ?
O1 Cd1 O2 52.8(4) . . ?
O1 Cd1 O2 92.4(5) 3_665 . ?
O2 Cd1 O2 83.0(5) 2_655 . ?
O1W Cd1 O2 130.1(3) . 3_665 ?
O2A Cd1 O2 75.3(5) 2_655 3_665 ?
O2A Cd1 O2 99.7(5) . 3_665 ?
O2A Cd1 O2 19.4(5) 3_665 3_665 ?
O1 Cd1 O2 92.4(5) 2_655 3_665 ?
O1 Cd1 O2 135.7(5) . 3_665 ?
O1 Cd1 O2 52.8(4) 3_665 3_665 ?
O2 Cd1 O2 83.0(5) 2_655 3_665 ?
O2 Cd1 O2 83.0(5) . 3_665 ?
O1W Cd1 O1A 81.6(3) . 2_655 ?
O2A Cd1 O1A 54.0(5) 2_655 2_655 ?
O2A Cd1 O1A 88.3(5) . 2_655 ?
O2A Cd1 O1A 148.3(5) 3_665 2_655 ?
O1 Cd1 O1A 45.8(6) 2_655 2_655 ?
O1 Cd1 O1A 73.6(6) . 2_655 ?
O1 Cd1 O1A 160.9(6) 3_665 2_655 ?
O2 Cd1 O1A 50.5(4) 2_655 2_655 ?
O2 Cd1 O1A 106.6(5) . 2_655 ?
O2 Cd1 O1A 129.2(4) 3_665 2_655 ?
O1W Cd1 O1A 81.6(3) . 3_665 ?
O2A Cd1 O1A 88.3(5) 2_655 3_665 ?
O2A Cd1 O1A 148.3(5) . 3_665 ?
O2A Cd1 O1A 54.0(5) 3_665 3_665 ?
O1 Cd1 O1A 73.6(6) 2_655 3_665 ?
O1 Cd1 O1A 160.9(6) . 3_665 ?
O1 Cd1 O1A 45.8(6) 3_665 3_665 ?
O2 Cd1 O1A 106.6(5) 2_655 3_665 ?
O2 Cd1 O1A 129.2(4) . 3_665 ?
O2 Cd1 O1A 50.5(4) 3_665 3_665 ?
O1A Cd1 O1A 117.91(14) 2_655 3_665 ?
O1 C1 O2 130(2) . . ?
O1 C1 C2 116.8(14) . . ?
O2 C1 C2 112.9(13) . . ?
O1 C1 Cd1 63.9(12) . . ?
O2 C1 Cd1 66.2(12) . . ?
C2 C1 Cd1 177.2(9) . . ?
C1 O1 Cd1 89.7(12) . . ?
C1 O2 Cd1 87.4(12) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 O3 124.0(7) . . ?
C4 C5 O3 116.0(7) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 120.3(8) . . ?
C3 C2 C1 119.7(7) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 O3 P1 128.1(7) . . ?
C1A O1A Cd1 93.9(10) . . ?
C1A O2A Cd1 101.6(11) . . ?
O2A C1A O1A 109.7(17) . . ?
O2A C1A C2A 127.4(14) . . ?
O1A C1A C2A 122.8(13) . . ?
C1A C2A C3A 122.3(8) . . ?
C1A C2A C7A 117.7(8) . . ?
C3A C2A C7A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A O3A 123.8(7) . . ?
C4A C5A O3A 116.1(7) . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C5A O3A P1 128.3(7) . 9 ?
C5A O3A N1 128.3(7) . 9 ?
P1 O3A N1 0.0(5) 9 9 ?
O3 P1 O3A 104.6(6) . 8 ?
O3 P1 N1 101.8(4) . 8 ?
O3A P1 N1 113.0(4) 8 8 ?
O3 P1 P1 101.8(4) . 8 ?
O3A P1 P1 113.0(4) 8 8 ?
N1 P1 P1 0.0(5) 8 8 ?
O3 P1 P1 109.7(4) . 9 ?
O3A P1 P1 107.1(4) 8 9 ?
N1 P1 P1 119.60(4) 8 9 ?
P1 P1 P1 119.60(4) 8 9 ?
O3 P1 N1 109.7(4) . 9 ?
O3A P1 N1 107.1(4) 8 9 ?
N1 P1 N1 119.60(4) 8 9 ?
P1 P1 N1 119.60(4) 8 9 ?
P1 P1 N1 0.0(3) 9 9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1W Cd1 C1 O1 -33.4(10) . . . . ?
O2A Cd1 C1 O1 100.4(11) 2_655 . . . ?
O2A Cd1 C1 O1 128(2) . . . . ?
O2A Cd1 C1 O1 -161.9(10) 3_665 . . . ?
O1 Cd1 C1 O1 67.5(10) 2_655 . . . ?
O1 Cd1 C1 O1 -123.8(11) 3_665 . . . ?
O2 Cd1 C1 O1 98.6(11) 2_655 . . . ?
O2 Cd1 C1 O1 175.8(17) . . . . ?
O2 Cd1 C1 O1 -179.4(10) 3_665 . . . ?
O1A Cd1 C1 O1 48.1(10) 2_655 . . . ?
O1A Cd1 C1 O1 -138.7(12) 3_665 . . . ?
O1W Cd1 C1 O2 150.8(10) . . . . ?
O2A Cd1 C1 O2 -75.4(9) 2_655 . . . ?
O2A Cd1 C1 O2 -47.6(17) . . . . ?
O2A Cd1 C1 O2 22.3(12) 3_665 . . . ?
O1 Cd1 C1 O2 -108.3(11) 2_655 . . . ?
O1 Cd1 C1 O2 -175.8(17) . . . . ?
O1 Cd1 C1 O2 60.4(11) 3_665 . . . ?
O2 Cd1 C1 O2 -77.3(13) 2_655 . . . ?
O2 Cd1 C1 O2 4.8(12) 3_665 . . . ?
O1A Cd1 C1 O2 -127.7(10) 2_655 . . . ?
O1A Cd1 C1 O2 45.5(15) 3_665 . . . ?
O1W Cd1 C1 C2 -138(16) . . . . ?
O2A Cd1 C1 C2 -5(16) 2_655 . . . ?
O2A Cd1 C1 C2 23(15) . . . . ?
O2A Cd1 C1 C2 93(16) 3_665 . . . ?
O1 Cd1 C1 C2 -37(16) 2_655 . . . ?
O1 Cd1 C1 C2 -105(16) . . . . ?
O1 Cd1 C1 C2 131(15) 3_665 . . . ?
O2 Cd1 C1 C2 -6(16) 2_655 . . . ?
O2 Cd1 C1 C2 71(15) . . . . ?
O2 Cd1 C1 C2 76(15) 3_665 . . . ?
O1A Cd1 C1 C2 -57(16) 2_655 . . . ?
O1A Cd1 C1 C2 116(16) 3_665 . . . ?
O2 C1 O1 Cd1 5(2) . . . . ?
C2 C1 O1 Cd1 177.0(10) . . . . ?
O1W Cd1 O1 C1 148.3(10) . . . . ?
O2A Cd1 O1 C1 -89.0(11) 2_655 . . . ?
O2A Cd1 O1 C1 -19.7(10) . . . . ?
O2A Cd1 O1 C1 21.9(12) 3_665 . . . ?
O1 Cd1 O1 C1 -129.5(10) 2_655 . . . ?
O1 Cd1 O1 C1 66.2(13) 3_665 . . . ?
O2 Cd1 O1 C1 -81.7(10) 2_655 . . . ?
O2 Cd1 O1 C1 -2.3(9) . . . . ?
O2 Cd1 O1 C1 0.8(13) 3_665 . . . ?
O1A Cd1 O1 C1 -129.1(10) 2_655 . . . ?
O1A Cd1 O1 C1 101.0(15) 3_665 . . . ?
O1 C1 O2 Cd1 -4.9(19) . . . . ?
C2 C1 O2 Cd1 -177.1(10) . . . . ?
O1W Cd1 O2 C1 -37.3(12) . . . . ?
O2A Cd1 O2 C1 110.8(10) 2_655 . . . ?
O2A Cd1 O2 C1 35.6(14) . . . . ?
O2A Cd1 O2 C1 -157.3(12) 3_665 . . . ?
O1 Cd1 O2 C1 98.3(11) 2_655 . . . ?
O1 Cd1 O2 C1 2.3(9) . . . . ?
O1 Cd1 O2 C1 -123.4(10) 3_665 . . . ?
O2 Cd1 O2 C1 100.8(13) 2_655 . . . ?
O2 Cd1 O2 C1 -175.4(11) 3_665 . . . ?
O1A Cd1 O2 C1 55.7(11) 2_655 . . . ?
O1A Cd1 O2 C1 -153.4(10) 3_665 . . . ?
C4 C5 C6 C7 0.0 . . . . ?
O3 C5 C6 C7 180.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C6 C7 C2 C1 180.0(9) . . . . ?
O1 C1 C2 C7 -169.7(12) . . . . ?
O2 C1 C2 C7 3.6(16) . . . . ?
Cd1 C1 C2 C7 -66(16) . . . . ?
O1 C1 C2 C3 10.3(17) . . . . ?
O2 C1 C2 C3 -176.4(12) . . . . ?
Cd1 C1 C2 C3 114(15) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 180.0(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
O3 C5 C4 C3 180.0 . . . . ?
C6 C5 O3 P1 -14.9(7) . . . . ?
C4 C5 O3 P1 165.1(7) . . . . ?
O1W Cd1 O1A C1A -146.0(10) . . . . ?
O2A Cd1 O1A C1A -4.2(17) 2_655 . . . ?
O2A Cd1 O1A C1A -5.4(9) . . . . ?
O2A Cd1 O1A C1A 91.2(9) 3_665 . . . ?
O1 Cd1 O1A C1A -98.1(15) 2_655 . . . ?
O1 Cd1 O1A C1A -54.2(9) . . . . ?
O1 Cd1 O1A C1A 126.3(10) 3_665 . . . ?
O2 Cd1 O1A C1A -10.0(12) 2_655 . . . ?
O2 Cd1 O1A C1A 18.9(9) . . . . ?
O2 Cd1 O1A C1A 84.6(10) 3_665 . . . ?
O1A Cd1 O1A C1A -70.1(12) 2_655 . . . ?
O1A Cd1 O1A C1A 138.2(9) 3_665 . . . ?
O1W Cd1 O2A C1A 53.4(12) . . . . ?
O2A Cd1 O2A C1A -173.9(10) 2_655 . . . ?
O2A Cd1 O2A C1A -79.3(14) 3_665 . . . ?
O1 Cd1 O2A C1A 162.1(9) 2_655 . . . ?
O1 Cd1 O2A C1A 67.5(12) . . . . ?
O1 Cd1 O2A C1A -44.4(12) 3_665 . . . ?
O2 Cd1 O2A C1A -178.2(12) 2_655 . . . ?
O2 Cd1 O2A C1A -66.8(18) . . . . ?
O2 Cd1 O2A C1A -98.1(12) 3_665 . . . ?
O1A Cd1 O2A C1A 132.4(11) 2_655 . . . ?
O1A Cd1 O2A C1A -80.2(14) 3_665 . . . ?
Cd1 O2A C1A O1A -8.8(15) . . . . ?
Cd1 O2A C1A C2A 174.0(12) . . . . ?
Cd1 O1A C1A O2A 8.1(14) . . . . ?
Cd1 O1A C1A C2A -174.6(12) . . . . ?
O2A C1A C2A C3A 165.2(14) . . . . ?
O1A C1A C2A C3A -11.7(18) . . . . ?
O2A C1A C2A C7A -15(2) . . . . ?
O1A C1A C2A C7A 168.2(12) . . . . ?
C1A C2A C3A C4A 179.9(11) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A O3A 178.0(9) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
O3A C5A C6A C7A -177.8(10) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C1A C2A C7A C6A -179.9(11) . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C6A C5A O3A P1 5.6(13) . . . 9 ?
C4A C5A O3A P1 -172.3(7) . . . 9 ?
C6A C5A O3A N1 5.6(13) . . . 9 ?
C4A C5A O3A N1 -172.3(7) . . . 9 ?
C5 O3 P1 O3A 59.7(7) . . . 8 ?
C5 O3 P1 N1 177.5(5) . . . 8 ?
C5 O3 P1 P1 177.5(5) . . . 8 ?
C5 O3 P1 P1 -54.9(7) . . . 9 ?
C5 O3 P1 N1 -54.9(7) . . . 9 ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.871
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.108

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 -0.022 235.6 0.2
2 0.500 1.000 -0.028 235.6 -0.4
3 0.500 0.500 -0.021 235.9 -0.2
_platon_squeeze_details          
;
;



#_eof
#End of Crystallographic Information File