# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Giuliano Longoni'
'Cristina Femoni'
'M. Carmela Iapalucci'
'Francesco Kaswalder'
'Marita Mehlstaubl'
'Stefano Zacchini'

_publ_contact_author_name        'Giuliano Longoni'
_publ_contact_author_address     
;
Chimica Fisica ed Inorganica
University of Bologna
viale Risorgimento 4
Bologna
40136
ITALY
;

_publ_contact_author_email       LONGONI@MS.FCI.UNIBO.IT

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
High-yield one-step synthesis in water of
[Pt3n(CO)6n]2- (n>6) and [Pt38(CO)44]2-.
;

data_pa3bis
_database_code_depnum_ccdc_archive 'CCDC 284955'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H72 N2 O24 Pt12'
_chemical_formula_weight         3498.24

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'
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'
Pt Pt -1.7033 8.3905 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Pa-3

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

_cell_length_a                   19.844(16)
_cell_length_b                   19.844(16)
_cell_length_c                   19.844(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7815(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4989
_cell_measurement_theta_min      2.2975
_cell_measurement_theta_max      19.3675

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_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    2.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6200
_exptl_absorpt_coefficient_mu    21.452
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            71593
_diffrn_reflns_av_R_equivalents  0.2863
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         24.98
_reflns_number_total             2298
_reflns_number_gt                720
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       ?
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0940P)^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         2298
_refine_ls_number_parameters     255
_refine_ls_number_restraints     278
_refine_ls_R_factor_all          0.1930
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1669
_refine_ls_wR_factor_gt          0.1308
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_restrained_S_all      0.780
_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
Pt1 Pt 0.8021(6) 0.4102(6) 0.1165(6) 0.130(3) Uani 0.511(3) 1 d PDU A 1
C1 C 0.7247(17) 0.452(2) 0.091(2) 0.175(7) Uani 0.511(3) 1 d PDU A 1
O1 O 0.6678(14) 0.468(2) 0.0823(16) 0.175(7) Uani 0.511(3) 1 d PDU A 1
C10 C 0.8130(19) 0.3359(17) 0.044(2) 0.138(6) Uani 0.511(3) 1 d PDU A 1
O10 O 0.7779(16) 0.3119(15) 0.0017(17) 0.138(6) Uani 0.511(3) 1 d PDU A 1
Pt2 Pt 0.89956(9) 0.50940(10) 0.04816(11) 0.1207(11) Uani 0.511(3) 1 d PDU A 1
C2 C 0.831(2) 0.568(2) 0.063(4) 0.142(6) Uani 0.511(3) 1 d PDU A 1
O2 O 0.7977(13) 0.6168(11) 0.0672(16) 0.142(6) Uani 0.511(3) 1 d PDU A 1
C20 C 0.868(2) 0.456(2) -0.0314(19) 0.131(6) Uani 0.511(3) 1 d PDU A 1
O20 O 0.8288(19) 0.460(2) -0.0772(15) 0.131(6) Uani 0.511(3) 1 d PDU A 1
Pt4 Pt 0.8080(6) 0.4015(6) 0.0991(6) 0.119(2) Uani 0.489(3) 1 d PDU A 2
C4 C 0.7323(16) 0.447(2) 0.076(2) 0.175(7) Uani 0.489(3) 1 d PDU A 2
O4 O 0.6882(15) 0.476(2) 0.0485(17) 0.175(7) Uani 0.489(3) 1 d PDU A 2
C40 C 0.799(2) 0.3128(17) 0.044(2) 0.138(6) Uani 0.489(3) 1 d PDU A 2
O40 O 0.7578(18) 0.2882(16) 0.0078(17) 0.138(6) Uani 0.489(3) 1 d PDU A 2
Pt3 Pt 0.89967(8) 0.46719(10) -0.00848(10) 0.1132(10) Uani 0.489(3) 1 d PDU A 2
C3 C 0.823(2) 0.465(4) -0.058(2) 0.131(6) Uani 0.489(3) 1 d PDU A 2
O3 O 0.7843(12) 0.4703(14) -0.1028(12) 0.131(6) Uani 0.489(3) 1 d PDU A 2
C30 C 0.885(2) 0.544(2) 0.057(2) 0.142(6) Uani 0.489(3) 1 d PDU A 2
O30 O 0.843(2) 0.5872(15) 0.062(3) 0.142(6) Uani 0.489(3) 1 d PDU A 2
N1 N 0.2195(9) 0.2805(9) 0.7195(9) 0.226(19) Uani 1 3 d SDU . .
C100 C 0.1798(13) 0.3213(12) 0.6763(12) 0.29(4) Uiso 0.77(3) 3 d SPDU B -1
H10A H 0.1724 0.2904 0.6379 0.352 Uiso 0.256(11) 1 calc PR B -1
H10B H 0.2138 0.3538 0.6598 0.352 Uiso 0.256(11) 1 calc PR B -1
C101 C 0.118(3) 0.363(5) 0.674(3) 0.16(3) Uiso 0.256(11) 1 d PDU B -1
H10C H 0.1137 0.3891 0.7159 0.196 Uiso 0.256(11) 1 calc PR B -1
H10D H 0.0780 0.3327 0.6707 0.196 Uiso 0.256(11) 1 calc PR B -1
C102 C 0.116(3) 0.412(3) 0.613(5) 0.13(3) Uiso 0.256(11) 1 d PDU B -1
H10E H 0.1511 0.3980 0.5804 0.159 Uiso 0.256(11) 1 calc PR B -1
H10F H 0.1279 0.4576 0.6295 0.159 Uiso 0.256(11) 1 calc PR B -1
C103 C 0.047(3) 0.414(4) 0.578(4) 0.11(3) Uiso 0.256(11) 1 d PDU B -1
H10G H 0.0424 0.4565 0.5539 0.168 Uiso 0.256(11) 1 calc PR B -1
H10H H 0.0114 0.4100 0.6121 0.168 Uiso 0.256(11) 1 calc PR B -1
H10I H 0.0438 0.3762 0.5464 0.168 Uiso 0.256(11) 1 calc PR B -1
C110 C 0.1784(12) 0.3224(13) 0.6784(13) 0.25(6) Uiso 0.23(3) 3 d SPDU B -2
H11A H 0.2121 0.3516 0.6559 0.299 Uiso 0.077(11) 1 calc PR B -2
H11B H 0.1564 0.3520 0.7120 0.299 Uiso 0.077(11) 1 calc PR B -2
C111 C 0.125(6) 0.316(4) 0.626(6) 0.21(5) Uiso 0.077(11) 1 d PDU B -2
H11C H 0.1042 0.2705 0.6297 0.255 Uiso 0.077(11) 1 calc PR B -2
H11D H 0.1465 0.3185 0.5807 0.255 Uiso 0.077(11) 1 calc PR B -2
C112 C 0.070(6) 0.370(6) 0.631(10) 0.09(4) Uiso 0.077(11) 1 d PDU B -2
H11L H 0.0329 0.3525 0.6595 0.110 Uiso 0.077(11) 1 calc PR B -2
H11M H 0.0518 0.3791 0.5858 0.110 Uiso 0.077(11) 1 calc PR B -2
C113 C 0.097(8) 0.436(5) 0.662(8) 0.06(5) Uiso 0.077(11) 1 d PDU B -2
H11N H 0.0646 0.4723 0.6531 0.097 Uiso 0.077(11) 1 calc PR B -2
H11O H 0.1403 0.4472 0.6416 0.097 Uiso 0.077(11) 1 calc PR B -2
H11P H 0.1024 0.4304 0.7107 0.097 Uiso 0.077(11) 1 calc PR B -2
C104 C 0.2273(19) 0.2137(13) 0.6897(12) 0.35(2) Uani 1 1 d DU B .
H10L H 0.1830 0.2025 0.6697 0.419 Uiso 1 1 calc R . .
H10M H 0.2334 0.1824 0.7281 0.419 Uiso 1 1 calc R . .
C105 C 0.279(2) 0.1931(18) 0.638(2) 0.32(2) Uani 1 1 d DU . .
H10N H 0.3240 0.1941 0.6591 0.390 Uiso 1 1 calc R B .
H10O H 0.2782 0.2258 0.6007 0.390 Uiso 1 1 calc R . .
C106 C 0.265(2) 0.1217(17) 0.610(2) 0.31(2) Uani 1 1 d DU B .
H10P H 0.2742 0.0872 0.6452 0.371 Uiso 1 1 calc R . .
H10Q H 0.2172 0.1174 0.5961 0.371 Uiso 1 1 calc R . .
C107 C 0.311(3) 0.113(2) 0.551(3) 0.47(4) Uani 1 1 d DU . .
H10R H 0.3000 0.0720 0.5268 0.712 Uiso 1 1 calc R B .
H10S H 0.3581 0.1107 0.5671 0.712 Uiso 1 1 calc R . .
H10T H 0.3067 0.1521 0.5209 0.712 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
Pt1 0.145(3) 0.126(3) 0.120(6) -0.013(3) 0.010(3) -0.004(2)
C1 0.164(15) 0.232(14) 0.127(16) -0.011(13) 0.013(13) -0.012(14)
O1 0.164(15) 0.232(14) 0.127(16) -0.011(13) 0.013(13) -0.012(14)
C10 0.112(16) 0.114(15) 0.189(12) 0.004(13) -0.019(10) -0.069(11)
O10 0.113(16) 0.114(15) 0.189(12) 0.004(13) -0.019(10) -0.069(11)
Pt2 0.1213(15) 0.1179(16) 0.1230(19) 0.0043(14) 0.0009(12) 0.0011(11)
C2 0.144(16) 0.110(15) 0.172(10) 0.017(13) -0.013(14) 0.011(11)
O2 0.144(16) 0.110(15) 0.172(10) 0.017(13) -0.013(14) 0.011(11)
C20 0.122(15) 0.136(10) 0.136(16) 0.015(12) -0.019(11) 0.031(12)
O20 0.122(15) 0.136(10) 0.136(16) 0.015(12) -0.019(11) 0.031(11)
Pt4 0.126(2) 0.130(4) 0.100(4) -0.005(3) 0.005(2) 0.015(2)
C4 0.164(15) 0.232(14) 0.127(16) -0.011(13) 0.013(13) -0.012(14)
O4 0.164(15) 0.232(14) 0.127(16) -0.011(13) 0.013(13) -0.012(14)
C40 0.112(16) 0.114(15) 0.189(12) 0.004(13) -0.018(10) -0.069(11)
O40 0.112(16) 0.114(15) 0.189(12) 0.004(13) -0.018(10) -0.069(11)
Pt3 0.1153(15) 0.1128(16) 0.1116(19) 0.0005(13) -0.0057(11) 0.0009(12)
C3 0.122(15) 0.136(10) 0.136(16) 0.015(12) -0.019(11) 0.031(11)
O3 0.121(15) 0.136(10) 0.136(16) 0.015(12) -0.020(11) 0.031(12)
C30 0.144(16) 0.110(15) 0.172(10) 0.017(13) -0.013(14) 0.011(11)
O30 0.144(16) 0.110(15) 0.172(10) 0.017(13) -0.013(14) 0.011(11)
N1 0.226(19) 0.226(19) 0.226(19) 0.02(2) -0.02(2) 0.02(2)
C104 0.41(5) 0.38(5) 0.26(4) 0.01(4) 0.14(4) -0.15(4)
C105 0.28(4) 0.35(5) 0.34(5) 0.04(4) 0.05(4) -0.05(4)
C106 0.36(5) 0.26(4) 0.32(5) -0.07(3) 0.02(4) -0.01(4)
C107 0.42(7) 0.41(6) 0.59(10) -0.05(6) 0.32(7) 0.01(5)

_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
Pt1 C10 1.80(5) 11_556 ?
Pt1 C1 1.82(3) . ?
Pt1 C10 2.07(3) . ?
Pt1 Pt1 2.74(2) 11_556 ?
Pt1 Pt1 2.74(2) 8_645 ?
Pt1 Pt2 3.075(9) . ?
C1 O1 1.19(3) . ?
C10 O10 1.19(2) . ?
C10 Pt1 1.80(5) 8_645 ?
Pt2 C2 1.81(3) . ?
Pt2 C20 2.00(4) . ?
Pt2 C20 2.06(4) 11_556 ?
Pt2 Pt2 2.671(4) 8_645 ?
Pt2 Pt2 2.671(4) 11_556 ?
C2 O2 1.17(3) . ?
C20 O20 1.20(3) . ?
C20 Pt2 2.06(4) 8_645 ?
Pt4 C4 1.81(3) . ?
Pt4 C40 2.08(3) . ?
Pt4 C40 2.29(4) 11_556 ?
Pt4 Pt4 2.62(2) 11_556 ?
Pt4 Pt4 2.62(2) 8_645 ?
Pt4 Pt3 3.093(9) . ?
C4 O4 1.18(3) . ?
C40 O40 1.20(2) . ?
C40 Pt4 2.29(4) 8_645 ?
Pt3 C3 1.81(3) . ?
Pt3 C30 1.98(5) 8_645 ?
Pt3 C30 2.01(4) . ?
Pt3 Pt3 2.670(4) 11_556 ?
Pt3 Pt3 2.670(4) 8_645 ?
C3 O3 1.18(3) . ?
C30 O30 1.20(3) . ?
C30 Pt3 1.98(5) 11_556 ?
N1 C100 1.417(14) . ?
N1 C110 1.420(14) . ?
N1 C104 1.461(18) 12_565 ?
N1 C104 1.461(18) . ?
N1 C104 1.461(18) 6_456 ?
C100 C101 1.485(14) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.538(15) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.541(15) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C110 C111 1.492(14) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.539(15) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C113 1.541(15) . ?
C112 H11L 0.9900 . ?
C112 H11M 0.9900 . ?
C113 H11N 0.9800 . ?
C113 H11O 0.9800 . ?
C113 H11P 0.9800 . ?
C104 C105 1.497(19) . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
C105 C106 1.546(19) . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C106 C107 1.508(19) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C107 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?

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
C10 Pt1 C1 107.6(19) 11_556 . ?
C10 Pt1 C10 149.5(17) 11_556 . ?
C1 Pt1 C10 102.6(15) . . ?
C10 Pt1 Pt1 49.2(11) 11_556 11_556 ?
C1 Pt1 Pt1 156.3(16) . 11_556 ?
C10 Pt1 Pt1 101.0(13) . 11_556 ?
C10 Pt1 Pt1 109.1(10) 11_556 8_645 ?
C1 Pt1 Pt1 143.3(17) . 8_645 ?
C10 Pt1 Pt1 41.1(13) . 8_645 ?
Pt1 Pt1 Pt1 60.000(1) 11_556 8_645 ?
C10 Pt1 Pt2 77.6(12) 11_556 . ?
C1 Pt1 Pt2 96.9(12) . . ?
C10 Pt1 Pt2 94.8(9) . . ?
Pt1 Pt1 Pt2 83.8(3) 11_556 . ?
Pt1 Pt1 Pt2 92.6(2) 8_645 . ?
O1 C1 Pt1 166(4) . . ?
O10 C10 Pt1 132(3) . 8_645 ?
O10 C10 Pt1 136(3) . . ?
Pt1 C10 Pt1 89.7(18) 8_645 . ?
C2 Pt2 C20 103(2) . . ?
C2 Pt2 C20 98(2) . 11_556 ?
C20 Pt2 C20 157.4(14) . 11_556 ?
C2 Pt2 Pt2 152(2) . 8_645 ?
C20 Pt2 Pt2 49.8(12) . 8_645 ?
C20 Pt2 Pt2 108.0(11) 11_556 8_645 ?
C2 Pt2 Pt2 145(2) . 11_556 ?
C20 Pt2 Pt2 109.7(12) . 11_556 ?
C20 Pt2 Pt2 48.0(11) 11_556 11_556 ?
Pt2 Pt2 Pt2 60.000(1) 8_645 11_556 ?
C2 Pt2 Pt1 82.7(18) . . ?
C20 Pt2 Pt1 79.1(14) . . ?
C20 Pt2 Pt1 97.0(13) 11_556 . ?
Pt2 Pt2 Pt1 84.9(2) 8_645 . ?
Pt2 Pt2 Pt1 93.9(3) 11_556 . ?
O2 C2 Pt2 165(5) . . ?
O20 C20 Pt2 141(4) . . ?
O20 C20 Pt2 136(4) . 8_645 ?
Pt2 C20 Pt2 82.2(14) . 8_645 ?
C4 Pt4 C40 102.6(16) . . ?
C4 Pt4 C40 91.4(17) . 11_556 ?
C40 Pt4 C40 150(2) . 11_556 ?
C4 Pt4 Pt4 140.3(18) . 11_556 ?
C40 Pt4 Pt4 115.1(13) . 11_556 ?
C40 Pt4 Pt4 49.6(9) 11_556 11_556 ?
C4 Pt4 Pt4 159.4(18) . 8_645 ?
C40 Pt4 Pt4 57.0(13) . 8_645 ?
C40 Pt4 Pt4 108.0(9) 11_556 8_645 ?
Pt4 Pt4 Pt4 60.0 11_556 8_645 ?
C4 Pt4 Pt3 95.9(12) . . ?
C40 Pt4 Pt3 92.5(10) . . ?
C40 Pt4 Pt3 112.7(11) 11_556 . ?
Pt4 Pt4 Pt3 94.1(2) 11_556 . ?
Pt4 Pt4 Pt3 83.2(3) 8_645 . ?
O4 C4 Pt4 167(4) . . ?
O40 C40 Pt4 136(3) . . ?
O40 C40 Pt4 151(3) . 8_645 ?
Pt4 C40 Pt4 73.4(12) . 8_645 ?
C3 Pt3 C30 99(2) . 8_645 ?
C3 Pt3 C30 104(2) . . ?
C30 Pt3 C30 156.0(16) 8_645 . ?
C3 Pt3 Pt3 150(2) . 11_556 ?
C30 Pt3 Pt3 108.5(11) 8_645 11_556 ?
C30 Pt3 Pt3 47.6(13) . 11_556 ?
C3 Pt3 Pt3 147(2) . 8_645 ?
C30 Pt3 Pt3 48.5(11) 8_645 8_645 ?
C30 Pt3 Pt3 107.6(13) . 8_645 ?
Pt3 Pt3 Pt3 60.0 11_556 8_645 ?
C3 Pt3 Pt4 82.9(19) . . ?
C30 Pt3 Pt4 98.7(14) 8_645 . ?
C30 Pt3 Pt4 77.7(14) . . ?
Pt3 Pt3 Pt4 82.3(2) 11_556 . ?
Pt3 Pt3 Pt4 93.0(2) 8_645 . ?
O3 C3 Pt3 163(5) . . ?
O30 C30 Pt3 142(4) . 11_556 ?
O30 C30 Pt3 134(4) . . ?
Pt3 C30 Pt3 83.9(15) 11_556 . ?
C100 N1 C110 2.2(12) . . ?
C100 N1 C104 109.8(11) . 12_565 ?
C110 N1 C104 110.2(11) . 12_565 ?
C100 N1 C104 109.5(11) . . ?
C110 N1 C104 111.2(11) . . ?
C104 N1 C104 108.2(7) 12_565 . ?
C100 N1 C104 112.7(10) . 6_456 ?
C110 N1 C104 110.6(11) . 6_456 ?
C104 N1 C104 108.2(7) 12_565 6_456 ?
C104 N1 C104 108.2(7) . 6_456 ?
N1 C100 C101 143(2) . . ?
N1 C100 H10A 101.2 . . ?
C101 C100 H10A 101.2 . . ?
N1 C100 H10B 101.2 . . ?
C101 C100 H10B 101.2 . . ?
H10A C100 H10B 104.5 . . ?
C100 C101 C102 113(2) . . ?
C100 C101 H10C 109.0 . . ?
C102 C101 H10C 109.0 . . ?
C100 C101 H10D 109.0 . . ?
C102 C101 H10D 109.0 . . ?
H10C C101 H10D 107.8 . . ?
C101 C102 C103 112(2) . . ?
C101 C102 H10E 109.1 . . ?
C103 C102 H10E 109.1 . . ?
C101 C102 H10F 109.1 . . ?
C103 C102 H10F 109.1 . . ?
H10E C102 H10F 107.8 . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
N1 C110 C111 139(3) . . ?
N1 C110 H11A 102.4 . . ?
C111 C110 H11A 102.4 . . ?
N1 C110 H11B 102.4 . . ?
C111 C110 H11B 102.4 . . ?
H11A C110 H11B 104.9 . . ?
C110 C111 C112 113(2) . . ?
C110 C111 H11C 109.0 . . ?
C112 C111 H11C 109.0 . . ?
C110 C111 H11D 109.0 . . ?
C112 C111 H11D 109.0 . . ?
H11C C111 H11D 107.8 . . ?
C111 C112 C113 112(2) . . ?
C111 C112 H11L 109.1 . . ?
C113 C112 H11L 109.1 . . ?
C111 C112 H11M 109.1 . . ?
C113 C112 H11M 109.1 . . ?
H11L C112 H11M 107.9 . . ?
C112 C113 H11N 109.5 . . ?
C112 C113 H11O 109.5 . . ?
H11N C113 H11O 109.5 . . ?
C112 C113 H11P 109.5 . . ?
H11N C113 H11P 109.5 . . ?
H11O C113 H11P 109.5 . . ?
N1 C104 C105 127(3) . . ?
N1 C104 H10L 105.7 . . ?
C105 C104 H10L 105.7 . . ?
N1 C104 H10M 105.7 . . ?
C105 C104 H10M 105.7 . . ?
H10L C104 H10M 106.1 . . ?
C104 C105 C106 112(2) . . ?
C104 C105 H10N 109.2 . . ?
C106 C105 H10N 109.2 . . ?
C104 C105 H10O 109.2 . . ?
C106 C105 H10O 109.2 . . ?
H10N C105 H10O 107.9 . . ?
C107 C106 C105 106(3) . . ?
C107 C106 H10P 110.6 . . ?
C105 C106 H10P 110.6 . . ?
C107 C106 H10Q 110.6 . . ?
C105 C106 H10Q 110.6 . . ?
H10P C106 H10Q 108.7 . . ?
C106 C107 H10R 109.5 . . ?
C106 C107 H10S 109.5 . . ?
H10R C107 H10S 109.5 . . ?
C106 C107 H10T 109.5 . . ?
H10R C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Pt1 C1 O1 -99(18) 11_556 . . . ?
C10 Pt1 C1 O1 86(19) . . . . ?
Pt1 Pt1 C1 O1 -88(19) 11_556 . . . ?
Pt1 Pt1 C1 O1 79(19) 8_645 . . . ?
Pt2 Pt1 C1 O1 -178(18) . . . . ?
C10 Pt1 C10 O10 175(2) 11_556 . . . ?
C1 Pt1 C10 O10 -13(4) . . . . ?
Pt1 Pt1 C10 O10 164(4) 11_556 . . . ?
Pt1 Pt1 C10 O10 160(5) 8_645 . . . ?
Pt2 Pt1 C10 O10 -111(4) . . . . ?
C10 Pt1 C10 Pt1 15(5) 11_556 . . 8_645 ?
C1 Pt1 C10 Pt1 -173.4(15) . . . 8_645 ?
Pt1 Pt1 C10 Pt1 3.9(13) 11_556 . . 8_645 ?
Pt2 Pt1 C10 Pt1 88.4(12) . . . 8_645 ?
C10 Pt1 Pt2 C2 -78(3) 11_556 . . . ?
C1 Pt1 Pt2 C2 29(3) . . . . ?
C10 Pt1 Pt2 C2 132(3) . . . . ?
Pt1 Pt1 Pt2 C2 -128(2) 11_556 . . . ?
Pt1 Pt1 Pt2 C2 173(2) 8_645 . . . ?
C10 Pt1 Pt2 C20 176.7(19) 11_556 . . . ?
C1 Pt1 Pt2 C20 -77(2) . . . . ?
C10 Pt1 Pt2 C20 26.6(17) . . . . ?
Pt1 Pt1 Pt2 C20 127.2(14) 11_556 . . . ?
Pt1 Pt1 Pt2 C20 67.7(14) 8_645 . . . ?
C10 Pt1 Pt2 C20 19.2(15) 11_556 . . 11_556 ?
C1 Pt1 Pt2 C20 125.8(19) . . . 11_556 ?
C10 Pt1 Pt2 C20 -130.9(17) . . . 11_556 ?
Pt1 Pt1 Pt2 C20 -30.3(11) 11_556 . . 11_556 ?
Pt1 Pt1 Pt2 C20 -89.8(11) 8_645 . . 11_556 ?
C10 Pt1 Pt2 Pt2 126.7(12) 11_556 . . 8_645 ?
C1 Pt1 Pt2 Pt2 -126.7(16) . . . 8_645 ?
C10 Pt1 Pt2 Pt2 -23.4(12) . . . 8_645 ?
Pt1 Pt1 Pt2 Pt2 77.2(4) 11_556 . . 8_645 ?
Pt1 Pt1 Pt2 Pt2 17.7(4) 8_645 . . 8_645 ?
C10 Pt1 Pt2 Pt2 67.3(12) 11_556 . . 11_556 ?
C1 Pt1 Pt2 Pt2 173.9(16) . . . 11_556 ?
C10 Pt1 Pt2 Pt2 -82.7(12) . . . 11_556 ?
Pt1 Pt1 Pt2 Pt2 17.8(4) 11_556 . . 11_556 ?
Pt1 Pt1 Pt2 Pt2 -41.6(5) 8_645 . . 11_556 ?
C20 Pt2 C2 O2 -110(24) . . . . ?
C20 Pt2 C2 O2 78(24) 11_556 . . . ?
Pt2 Pt2 C2 O2 -123(21) 8_645 . . . ?
Pt2 Pt2 C2 O2 87(25) 11_556 . . . ?
Pt1 Pt2 C2 O2 174(24) . . . . ?
C2 Pt2 C20 O20 21(7) . . . . ?
C20 Pt2 C20 O20 -178(4) 11_556 . . . ?
Pt2 Pt2 C20 O20 -167(7) 8_645 . . . ?
Pt2 Pt2 C20 O20 -169(5) 11_556 . . . ?
Pt1 Pt2 C20 O20 100(6) . . . . ?
C2 Pt2 C20 Pt2 -172(2) . . . 8_645 ?
C20 Pt2 C20 Pt2 -11(8) 11_556 . . 8_645 ?
Pt2 Pt2 C20 Pt2 -2.2(16) 11_556 . . 8_645 ?
Pt1 Pt2 C20 Pt2 -92.5(12) . . . 8_645 ?
C40 Pt4 C4 O4 -61(21) . . . . ?
C40 Pt4 C4 O4 146(20) 11_556 . . . ?
Pt4 Pt4 C4 O4 137(19) 11_556 . . . ?
Pt4 Pt4 C4 O4 -53(22) 8_645 . . . ?
Pt3 Pt4 C4 O4 33(21) . . . . ?
C4 Pt4 C40 O40 -4(4) . . . . ?
C40 Pt4 C40 O40 112(4) 11_556 . . . ?
Pt4 Pt4 C40 O40 164(4) 11_556 . . . ?
Pt4 Pt4 C40 O40 179(5) 8_645 . . . ?
Pt3 Pt4 C40 O40 -101(4) . . . . ?
C4 Pt4 C40 Pt4 176.8(14) . . . 8_645 ?
C40 Pt4 C40 Pt4 -67(3) 11_556 . . 8_645 ?
Pt4 Pt4 C40 Pt4 -15.5(12) 11_556 . . 8_645 ?
Pt3 Pt4 C40 Pt4 80.2(8) . . . 8_645 ?
C4 Pt4 Pt3 C3 -35(3) . . . . ?
C40 Pt4 Pt3 C3 68(3) . . . . ?
C40 Pt4 Pt3 C3 -129(3) 11_556 . . . ?
Pt4 Pt4 Pt3 C3 -176(2) 11_556 . . . ?
Pt4 Pt4 Pt3 C3 125(2) 8_645 . . . ?
C4 Pt4 Pt3 C30 -133(2) . . . 8_645 ?
C40 Pt4 Pt3 C30 -30.0(17) . . . 8_645 ?
C40 Pt4 Pt3 C30 133.0(16) 11_556 . . 8_645 ?
Pt4 Pt4 Pt3 C30 85.4(12) 11_556 . . 8_645 ?
Pt4 Pt4 Pt3 C30 26.3(12) 8_645 . . 8_645 ?
C4 Pt4 Pt3 C30 71(2) . . . . ?
C40 Pt4 Pt3 C30 174(2) . . . . ?
C40 Pt4 Pt3 C30 -22.8(17) 11_556 . . . ?
Pt4 Pt4 Pt3 C30 -70.4(15) 11_556 . . . ?
Pt4 Pt4 Pt3 C30 -129.5(15) 8_645 . . . ?
C4 Pt4 Pt3 Pt3 119.3(17) . . . 11_556 ?
C40 Pt4 Pt3 Pt3 -137.7(13) . . . 11_556 ?
C40 Pt4 Pt3 Pt3 25.3(10) 11_556 . . 11_556 ?
Pt4 Pt4 Pt3 Pt3 -22.2(5) 11_556 . . 11_556 ?
Pt4 Pt4 Pt3 Pt3 -81.3(4) 8_645 . . 11_556 ?
C4 Pt4 Pt3 Pt3 178.5(17) . . . 8_645 ?
C40 Pt4 Pt3 Pt3 -78.5(13) . . . 8_645 ?
C40 Pt4 Pt3 Pt3 84.5(11) 11_556 . . 8_645 ?
Pt4 Pt4 Pt3 Pt3 36.9(5) 11_556 . . 8_645 ?
Pt4 Pt4 Pt3 Pt3 -22.2(5) 8_645 . . 8_645 ?
C30 Pt3 C3 O3 -78(22) 8_645 . . . ?
C30 Pt3 C3 O3 109(22) . . . . ?
Pt3 Pt3 C3 O3 123(20) 11_556 . . . ?
Pt3 Pt3 C3 O3 -91(23) 8_645 . . . ?
Pt4 Pt3 C3 O3 -176(22) . . . . ?
C3 Pt3 C30 O30 -10(6) . . . . ?
C30 Pt3 C30 O30 -173(3) 8_645 . . . ?
Pt3 Pt3 C30 O30 -180(6) 11_556 . . . ?
Pt3 Pt3 C30 O30 -178(5) 8_645 . . . ?
Pt4 Pt3 C30 O30 -89(5) . . . . ?
C3 Pt3 C30 Pt3 170(2) . . . 11_556 ?
C30 Pt3 C30 Pt3 7(8) 8_645 . . 11_556 ?
Pt3 Pt3 C30 Pt3 1.6(17) 8_645 . . 11_556 ?
Pt4 Pt3 C30 Pt3 90.8(13) . . . 11_556 ?
C110 N1 C100 C101 -16(30) . . . . ?
C104 N1 C100 C101 -118(8) 12_565 . . . ?
C104 N1 C100 C101 123(8) . . . . ?
C104 N1 C100 C101 3(8) 6_456 . . . ?
N1 C100 C101 C102 162(4) . . . . ?
C100 C101 C102 C103 137(7) . . . . ?
C100 N1 C110 C111 64(34) . . . . ?
C104 N1 C110 C111 143(10) 12_565 . . . ?
C104 N1 C110 C111 23(10) . . . . ?
C104 N1 C110 C111 -97(10) 6_456 . . . ?
N1 C110 C111 C112 143(9) . . . . ?
C110 C111 C112 C113 29(17) . . . . ?
C100 N1 C104 C105 84(3) . . . . ?
C110 N1 C104 C105 86(3) . . . . ?
C104 N1 C104 C105 -35(4) 12_565 . . . ?
C104 N1 C104 C105 -153(3) 6_456 . . . ?
N1 C104 C105 C106 -171(3) . . . . ?
C104 C105 C106 C107 170(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.151

#===END

data_p4b
_database_code_depnum_ccdc_archive 'CCDC 284956'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H72 O48 P2 Pt38'
_chemical_formula_weight         9613.02

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'
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'
Pt Pt -1.7033 8.3905 '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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P-4

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

_cell_length_a                   15.6156(5)
_cell_length_b                   15.6156(5)
_cell_length_c                   14.0477(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3425.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6213
_cell_measurement_theta_min      2.346
_cell_measurement_theta_max      28.5235

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4098
_exptl_absorpt_coefficient_mu    38.712
_exptl_absorpt_correction_type   'empirical sadabs'
_exptl_absorpt_correction_T_min  0.034
_exptl_absorpt_correction_T_max  0.144
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16791
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7694
_reflns_number_gt                5868
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0676P)^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   0.01(2)
_refine_ls_number_reflns         7694
_refine_ls_number_parameters     442
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.990
_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
Pt1 Pt 0.11958(3) -0.04359(3) 0.49978(9) 0.00889(12) Uani 1 1 d . . .
Pt2 Pt 0.0000 0.0000 0.64129(4) 0.00908(15) Uani 1 2 d S . .
Pt3 Pt -0.07484(6) 0.15978(6) 0.64377(6) 0.0112(2) Uani 1 1 d . . .
Pt4 Pt -0.16333(6) -0.07490(7) 0.63571(5) 0.0110(2) Uani 1 1 d . . .
Pt5 Pt 0.04353(6) 0.11813(5) 0.78540(7) 0.0135(2) Uani 1 1 d . . .
Pt6 Pt -0.12119(6) 0.04345(6) 0.78563(7) 0.0141(2) Uani 1 1 d . . .
Pt7 Pt -0.08883(6) -0.24089(6) 0.64423(7) 0.0146(2) Uani 1 1 d . . .
Pt8 Pt 0.28592(3) 0.03106(3) 0.49695(9) 0.01512(13) Uani 1 1 d . . .
Pt9 Pt 0.20743(3) 0.19683(3) 0.49662(8) 0.01406(13) Uani 1 1 d . . .
Pt10 Pt -0.24335(6) 0.08833(6) 0.64461(7) 0.0155(2) Uani 1 1 d . . .
C1 C -0.1175(16) 0.2549(14) 0.7160(19) 0.029(4) Uani 1 1 d U . .
O1 O -0.1386(11) 0.3102(10) 0.7549(12) 0.035(4) Uani 1 1 d U . .
C2 C -0.1861(12) 0.1162(11) 0.8701(12) 0.026(3) Uani 1 1 d U . .
O2 O -0.2245(8) 0.1586(8) 0.9157(9) 0.032(3) Uani 1 1 d U . .
C3 C -0.1091(13) -0.0477(10) 0.8825(12) 0.027(3) Uani 1 1 d U . .
O3 O -0.1293(9) -0.0595(8) 0.9608(8) 0.036(3) Uani 1 1 d U . .
C4 C -0.2458(14) -0.1135(14) 0.7126(15) 0.021(4) Uani 1 1 d U . .
O4 O -0.3012(11) -0.1422(11) 0.7638(11) 0.033(4) Uani 1 1 d U . .
C5 C 0.3081(12) 0.2425(11) 0.5541(12) 0.027(3) Uani 1 1 d U . .
O5 O 0.3644(8) 0.2723(8) 0.5888(10) 0.035(3) Uani 1 1 d U . .
C6 C -0.3366(12) 0.0689(11) 0.7262(15) 0.030(4) Uani 1 1 d U . .
O6 O -0.3933(9) 0.0591(9) 0.7735(11) 0.045(3) Uani 1 1 d U . .
C7 C -0.1624(12) -0.2936(12) 0.7326(13) 0.029(4) Uani 1 1 d U . .
O7 O -0.2066(9) -0.3265(9) 0.7863(10) 0.041(3) Uani 1 1 d U . .
C8 C 0.0254(13) 0.2093(12) 0.8707(13) 0.032(4) Uani 1 1 d U . .
O8 O 0.0193(9) 0.2687(8) 0.9184(10) 0.039(3) Uani 1 1 d U . .
C9 C 0.1970(12) 0.2863(12) 0.4000(15) 0.037(4) Uani 1 1 d U . .
O9 O 0.2406(9) 0.3520(9) 0.3794(11) 0.047(4) Uani 1 1 d U . .
C10 C 0.3900(12) 0.0694(12) 0.5516(14) 0.031(4) Uani 1 1 d U . .
O10 O 0.4515(8) 0.0888(8) 0.5856(11) 0.041(3) Uani 1 1 d U . .
C11 C -0.0424(11) -0.3519(11) 0.5962(15) 0.031(4) Uani 1 1 d U . .
O11 O -0.0543(8) -0.4235(8) 0.6130(11) 0.041(3) Uani 1 1 d U . .
P1 P 0.5000 0.5000 0.5000 0.0213(15) Uani 1 4 d S . .
C100 C 0.4971(11) 0.4021(10) 0.4293(13) 0.023(4) Uani 1 1 d U . .
C101 C 0.5331(10) 0.3331(10) 0.4693(14) 0.029(4) Uani 1 1 d U . .
H101 H 0.5638 0.3383 0.5274 0.035 Uiso 1 1 calc R . .
C102 C 0.5251(12) 0.2524(14) 0.4240(17) 0.042(5) Uani 1 1 d U . .
H102 H 0.5470 0.2025 0.4541 0.051 Uiso 1 1 calc R . .
C103 C 0.4851(14) 0.2456(14) 0.3351(15) 0.042(5) Uani 1 1 d U . .
H103 H 0.4824 0.1919 0.3035 0.050 Uiso 1 1 calc R . .
C104 C 0.4506(13) 0.3155(13) 0.2951(16) 0.041(5) Uani 1 1 d U . .
H104 H 0.4226 0.3119 0.2352 0.050 Uiso 1 1 calc R . .
C105 C 0.4567(14) 0.3984(13) 0.3456(16) 0.040(5) Uani 1 1 d U . .
H105 H 0.4322 0.4486 0.3188 0.048 Uiso 1 1 calc R . .
P2 P 0.5000 0.5000 0.0000 0.0258(15) Uani 1 4 d S . .
C200 C 0.5936(11) 0.4977(12) 0.0742(13) 0.028(4) Uani 1 1 d U . .
C201 C 0.6433(12) 0.5675(12) 0.0874(12) 0.030(4) Uani 1 1 d U . .
H201 H 0.6347 0.6160 0.0478 0.036 Uiso 1 1 calc R . .
C202 C 0.7062(14) 0.5707(14) 0.1568(15) 0.043(5) Uani 1 1 d U . .
H202 H 0.7390 0.6213 0.1662 0.051 Uiso 1 1 calc R . .
C203 C 0.7204(16) 0.4986(17) 0.2123(15) 0.057(6) Uani 1 1 d U . .
H203 H 0.7655 0.4986 0.2576 0.068 Uiso 1 1 calc R . .
C204 C 0.6701(16) 0.4277(15) 0.2023(16) 0.052(6) Uani 1 1 d U . .
H204 H 0.6784 0.3789 0.2417 0.062 Uiso 1 1 calc R . .
C205 C 0.6064(14) 0.4287(12) 0.1332(13) 0.034(5) Uani 1 1 d U . .
H205 H 0.5705 0.3800 0.1265 0.041 Uiso 1 1 calc R . .
O300 O 0.7672(12) 0.4198(17) 0.9455(15) 0.100(7) Uani 1 1 d U . .
C301 C 0.8202(17) 0.3709(19) 1.003(3) 0.095(8) Uani 1 1 d U . .
H30A H 0.8420 0.3211 0.9670 0.114 Uiso 1 1 calc R . .
H30B H 0.7871 0.3490 1.0583 0.114 Uiso 1 1 calc R . .
C302 C 0.8932(19) 0.423(2) 1.038(2) 0.095(10) Uani 1 1 d U . .
H30C H 0.9489 0.3935 1.0289 0.114 Uiso 1 1 calc R . .
H30D H 0.8865 0.4397 1.1056 0.114 Uiso 1 1 calc R . .
C303 C 0.881(2) 0.501(2) 0.967(3) 0.121(11) Uani 1 1 d U . .
H30E H 0.8678 0.5532 1.0045 0.145 Uiso 1 1 calc R . .
H30F H 0.9348 0.5109 0.9322 0.145 Uiso 1 1 calc R . .
C304 C 0.820(2) 0.488(2) 0.908(3) 0.111(10) Uani 1 1 d U . .
H30G H 0.8441 0.4706 0.8451 0.133 Uiso 1 1 calc R . .
H30H H 0.7859 0.5404 0.8988 0.133 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
Pt1 0.0129(2) 0.0127(2) 0.0011(2) -0.0012(4) -0.0007(4) 0.00055(16)
Pt2 0.0129(7) 0.0138(8) 0.0006(3) 0.000 0.000 0.0026(7)
Pt3 0.0156(5) 0.0138(5) 0.0042(3) 0.0001(3) 0.0001(3) 0.0010(4)
Pt4 0.0155(5) 0.0153(5) 0.0022(3) 0.0002(3) 0.0026(3) -0.0008(4)
Pt5 0.0209(6) 0.0166(5) 0.0031(4) -0.0007(3) -0.0009(3) 0.0016(4)
Pt6 0.0221(6) 0.0166(5) 0.0036(4) -0.0001(3) 0.0018(3) 0.0020(4)
Pt7 0.0189(5) 0.0154(6) 0.0095(5) 0.0005(4) 0.0026(4) -0.0003(4)
Pt8 0.0150(2) 0.0209(2) 0.0094(3) -0.0018(5) -0.0024(5) 0.00038(17)
Pt9 0.0187(2) 0.0163(2) 0.0072(3) 0.0008(5) -0.0028(5) -0.00354(18)
Pt10 0.0173(6) 0.0192(5) 0.0099(5) 0.0016(4) 0.0029(4) 0.0032(4)
C1 0.040(10) 0.013(8) 0.034(10) -0.003(8) -0.002(8) 0.005(7)
O1 0.054(10) 0.023(7) 0.029(8) -0.006(6) 0.002(7) 0.002(7)
C2 0.037(8) 0.025(8) 0.015(7) 0.001(6) 0.002(7) 0.002(7)
O2 0.039(7) 0.040(7) 0.016(6) -0.004(5) 0.003(5) 0.020(5)
C3 0.057(9) 0.019(7) 0.006(6) 0.002(6) 0.013(7) 0.003(7)
O3 0.074(8) 0.030(6) 0.006(5) 0.003(5) 0.011(5) 0.015(6)
C4 0.027(9) 0.029(9) 0.008(7) -0.006(7) 0.004(7) 0.006(7)
O4 0.042(8) 0.045(9) 0.012(6) 0.011(6) 0.012(6) 0.002(7)
C5 0.040(8) 0.029(8) 0.012(8) 0.002(6) -0.002(7) -0.006(7)
O5 0.042(7) 0.035(7) 0.028(7) -0.002(5) -0.013(6) -0.010(5)
C6 0.037(8) 0.016(7) 0.037(9) 0.002(7) 0.008(7) 0.002(7)
O6 0.047(8) 0.034(6) 0.054(9) 0.001(6) 0.030(6) -0.015(6)
C7 0.029(8) 0.035(8) 0.024(8) 0.001(7) 0.007(7) -0.005(7)
O7 0.037(7) 0.050(7) 0.036(7) 0.005(6) 0.007(6) -0.004(6)
C8 0.042(8) 0.033(8) 0.021(8) 0.004(7) -0.004(7) 0.012(7)
O8 0.057(7) 0.036(7) 0.024(7) -0.007(5) 0.005(6) 0.017(6)
C9 0.037(8) 0.030(8) 0.044(10) 0.014(7) -0.010(8) -0.022(7)
O9 0.056(8) 0.035(7) 0.050(8) 0.024(6) -0.013(7) -0.025(6)
C10 0.030(8) 0.032(8) 0.031(9) -0.002(7) -0.001(7) -0.006(7)
O10 0.031(7) 0.047(7) 0.044(8) -0.002(6) -0.011(6) -0.008(6)
C11 0.026(7) 0.021(7) 0.046(10) 0.010(7) 0.001(7) -0.002(6)
O11 0.035(6) 0.025(6) 0.062(9) 0.005(6) 0.008(6) -0.003(5)
P1 0.024(2) 0.024(2) 0.017(4) 0.000 0.000 0.000
C100 0.031(9) 0.016(8) 0.020(9) 0.003(7) 0.005(8) 0.006(7)
C101 0.028(8) 0.023(8) 0.035(11) -0.002(7) 0.009(7) 0.000(7)
C102 0.031(10) 0.049(11) 0.047(12) -0.015(10) 0.003(9) 0.002(9)
C103 0.053(12) 0.041(11) 0.031(11) 0.002(10) 0.011(10) -0.002(10)
C104 0.046(11) 0.047(11) 0.031(11) -0.017(10) 0.004(9) -0.017(10)
C105 0.062(13) 0.027(9) 0.030(11) -0.005(9) 0.009(10) -0.006(9)
P2 0.031(2) 0.031(2) 0.015(4) 0.000 0.000 0.000
C200 0.037(10) 0.033(9) 0.014(9) -0.008(8) -0.003(8) 0.010(8)
C201 0.043(10) 0.031(9) 0.015(8) 0.001(8) -0.015(8) 0.004(8)
C202 0.052(12) 0.041(11) 0.036(11) -0.009(10) -0.015(10) 0.008(10)
C203 0.062(14) 0.082(15) 0.026(11) -0.025(11) -0.030(11) 0.024(12)
C204 0.075(15) 0.050(12) 0.030(11) 0.001(10) -0.028(11) 0.026(11)
C205 0.062(12) 0.018(9) 0.023(10) 0.001(7) -0.001(9) -0.001(9)
O300 0.055(11) 0.172(19) 0.072(14) 0.008(13) -0.015(10) -0.035(12)
C301 0.075(15) 0.126(19) 0.083(18) 0.03(2) 0.00(2) 0.015(15)
C302 0.074(16) 0.12(2) 0.09(2) 0.045(17) -0.008(15) 0.009(17)
C303 0.089(18) 0.15(2) 0.13(3) 0.071(19) -0.014(18) -0.065(18)
C304 0.063(17) 0.16(2) 0.11(2) 0.07(2) -0.024(16) -0.036(17)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Pt4 2.7453(14) 2 ?
Pt1 Pt4 2.7578(13) 4_556 ?
Pt1 Pt3 2.8056(13) 2 ?
Pt1 Pt2 2.8066(11) 3_556 ?
Pt1 Pt3 2.8073(14) 3_556 ?
Pt1 Pt1 2.8107(6) 3_556 ?
Pt1 Pt1 2.8107(6) 4_556 ?
Pt1 Pt2 2.8110(10) . ?
Pt1 Pt9 2.8290(6) 3_556 ?
Pt1 Pt8 2.8473(6) . ?
Pt1 Pt7 2.8601(15) 4_556 ?
Pt1 Pt10 2.8920(14) 2 ?
Pt2 Pt3 2.7554(10) 2 ?
Pt2 Pt3 2.7554(10) . ?
Pt2 Pt1 2.8066(11) 3_556 ?
Pt2 Pt1 2.8066(11) 4_556 ?
Pt2 Pt4 2.8069(10) . ?
Pt2 Pt4 2.8069(10) 2 ?
Pt2 Pt1 2.8110(10) 2 ?
Pt2 Pt5 2.8219(10) . ?
Pt2 Pt5 2.8219(10) 2 ?
Pt2 Pt6 2.8554(10) 2 ?
Pt2 Pt6 2.8554(10) . ?
Pt3 C1 1.92(2) . ?
Pt3 Pt6 2.7919(13) . ?
Pt3 Pt5 2.7926(13) . ?
Pt3 Pt1 2.8056(13) 2 ?
Pt3 Pt1 2.8073(14) 4_556 ?
Pt3 Pt9 2.8411(13) 4_556 ?
Pt3 Pt7 2.8524(14) 2 ?
Pt3 Pt10 2.8581(15) . ?
Pt3 Pt8 2.8732(14) 4_556 ?
Pt4 C4 1.79(2) . ?
Pt4 Pt1 2.7453(14) 2 ?
Pt4 Pt1 2.7578(13) 3_556 ?
Pt4 Pt9 2.8137(14) 2 ?
Pt4 Pt8 2.8165(14) 2 ?
Pt4 Pt10 2.8415(14) . ?
Pt4 Pt7 2.8436(14) . ?
Pt4 Pt6 2.8781(13) . ?
Pt4 Pt5 2.8944(14) 2 ?
Pt5 C8 1.883(19) . ?
Pt5 C3 2.030(17) 2 ?
Pt5 Pt6 2.7996(12) 2 ?
Pt5 Pt6 2.8243(13) . ?
Pt5 Pt7 2.8474(14) 2 ?
Pt5 Pt4 2.8944(14) 2 ?
Pt6 C2 1.931(18) . ?
Pt6 C3 1.977(17) . ?
Pt6 Pt5 2.7996(12) 2 ?
Pt6 Pt10 2.8380(14) . ?
Pt7 C7 1.881(18) . ?
Pt7 C11 1.998(18) . ?
Pt7 Pt8 2.8165(14) 3_556 ?
Pt7 Pt5 2.8474(14) 2 ?
Pt7 Pt3 2.8524(14) 2 ?
Pt7 Pt1 2.8601(15) 3_556 ?
Pt7 Pt9 2.8640(13) 2 ?
Pt8 C10 1.894(18) . ?
Pt8 C11 2.022(18) 4_556 ?
Pt8 Pt4 2.8165(14) 2 ?
Pt8 Pt7 2.8165(14) 4_556 ?
Pt8 Pt9 2.8641(7) . ?
Pt8 Pt10 2.8671(15) 2 ?
Pt8 Pt3 2.8732(14) 3_556 ?
Pt9 C5 1.906(18) . ?
Pt9 C9 1.955(18) . ?
Pt9 Pt4 2.8137(14) 2 ?
Pt9 Pt10 2.8147(13) 3_556 ?
Pt9 Pt1 2.8290(6) 4_556 ?
Pt9 Pt3 2.8411(13) 3_556 ?
Pt9 Pt7 2.8640(13) 2 ?
Pt10 C6 1.878(19) . ?
Pt10 C9 1.929(18) 4_556 ?
Pt10 Pt9 2.8147(13) 4_556 ?
Pt10 Pt8 2.8671(15) 2 ?
Pt10 Pt1 2.8920(14) 2 ?
C1 O1 1.07(3) . ?
C2 O2 1.10(2) . ?
C3 O3 1.159(19) . ?
C3 Pt5 2.030(17) 2 ?
C4 O4 1.21(3) . ?
C5 O5 1.11(2) . ?
C6 O6 1.12(2) . ?
C7 O7 1.14(2) . ?
C8 O8 1.15(2) . ?
C9 O9 1.27(2) . ?
C9 Pt10 1.929(18) 3_556 ?
C10 O10 1.11(2) . ?
C11 O11 1.158(19) . ?
C11 Pt8 2.022(18) 3_556 ?
P1 C100 1.824(16) 4_656 ?
P1 C100 1.824(16) . ?
P1 C100 1.824(16) 2_665 ?
P1 C100 1.824(16) 3_566 ?
C100 C105 1.34(3) . ?
C100 C101 1.34(2) . ?
C101 C102 1.42(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.40(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.34(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.48(3) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
P2 C200 1.796(17) 3_565 ?
P2 C200 1.796(17) 4_655 ?
P2 C200 1.796(18) . ?
P2 C200 1.796(17) 2_665 ?
C200 C201 1.35(3) . ?
C200 C205 1.37(3) . ?
C201 C202 1.39(2) . ?
C201 H201 0.9500 . ?
C202 C203 1.39(3) . ?
C202 H202 0.9500 . ?
C203 C204 1.36(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.39(3) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
O300 C301 1.39(4) . ?
O300 C304 1.45(3) . ?
C301 C302 1.48(4) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 C303 1.59(4) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.28(4) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 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
Pt4 Pt1 Pt4 179.55(4) 2 4_556 ?
Pt4 Pt1 Pt3 89.79(4) 2 2 ?
Pt4 Pt1 Pt3 89.779(19) 4_556 2 ?
Pt4 Pt1 Pt2 119.55(3) 2 3_556 ?
Pt4 Pt1 Pt2 60.58(3) 4_556 3_556 ?
Pt3 Pt1 Pt2 120.02(3) 2 3_556 ?
Pt4 Pt1 Pt3 90.00(2) 2 3_556 ?
Pt4 Pt1 Pt3 90.43(4) 4_556 3_556 ?
Pt3 Pt1 Pt3 178.38(3) 2 3_556 ?
Pt2 Pt1 Pt3 58.79(3) 3_556 3_556 ?
Pt4 Pt1 Pt1 120.57(6) 2 3_556 ?
Pt4 Pt1 Pt1 59.07(4) 4_556 3_556 ?
Pt3 Pt1 Pt1 59.98(4) 2 3_556 ?
Pt2 Pt1 Pt1 60.06(3) 3_556 3_556 ?
Pt3 Pt1 Pt1 118.85(6) 3_556 3_556 ?
Pt4 Pt1 Pt1 59.51(4) 2 4_556 ?
Pt4 Pt1 Pt1 120.62(6) 4_556 4_556 ?
Pt3 Pt1 Pt1 118.65(6) 2 4_556 ?
Pt2 Pt1 Pt1 60.06(3) 3_556 4_556 ?
Pt3 Pt1 Pt1 59.92(4) 3_556 4_556 ?
Pt1 Pt1 Pt1 90.0 3_556 4_556 ?
Pt4 Pt1 Pt2 60.67(3) 2 . ?
Pt4 Pt1 Pt2 118.96(3) 4_556 . ?
Pt3 Pt1 Pt2 58.76(3) 2 . ?
Pt2 Pt1 Pt2 89.92(2) 3_556 . ?
Pt3 Pt1 Pt2 119.80(3) 3_556 . ?
Pt1 Pt1 Pt2 59.90(3) 3_556 . ?
Pt1 Pt1 Pt2 59.90(3) 4_556 . ?
Pt4 Pt1 Pt9 119.40(5) 2 3_556 ?
Pt4 Pt1 Pt9 60.47(3) 4_556 3_556 ?
Pt3 Pt1 Pt9 60.56(3) 2 3_556 ?
Pt2 Pt1 Pt9 121.04(4) 3_556 3_556 ?
Pt3 Pt1 Pt9 120.88(5) 3_556 3_556 ?
Pt1 Pt1 Pt9 90.27(2) 3_556 3_556 ?
Pt1 Pt1 Pt9 178.82(8) 4_556 3_556 ?
Pt2 Pt1 Pt9 119.31(4) . 3_556 ?
Pt4 Pt1 Pt8 60.45(3) 2 . ?
Pt4 Pt1 Pt8 119.92(5) 4_556 . ?
Pt3 Pt1 Pt8 120.13(5) 2 . ?
Pt2 Pt1 Pt8 119.85(4) 3_556 . ?
Pt3 Pt1 Pt8 61.07(3) 3_556 . ?
Pt1 Pt1 Pt8 178.95(6) 3_556 . ?
Pt1 Pt1 Pt8 90.80(2) 4_556 . ?
Pt2 Pt1 Pt8 121.11(4) . . ?
Pt9 Pt1 Pt8 88.940(17) 3_556 . ?
Pt4 Pt1 Pt7 119.58(3) 2 4_556 ?
Pt4 Pt1 Pt7 60.79(4) 4_556 4_556 ?
Pt3 Pt1 Pt7 121.01(3) 2 4_556 ?
Pt2 Pt1 Pt7 90.06(5) 3_556 4_556 ?
Pt3 Pt1 Pt7 60.43(3) 3_556 4_556 ?
Pt1 Pt1 Pt7 119.85(6) 3_556 4_556 ?
Pt1 Pt1 Pt7 120.34(6) 4_556 4_556 ?
Pt2 Pt1 Pt7 179.70(3) . 4_556 ?
Pt9 Pt1 Pt7 60.45(3) 3_556 4_556 ?
Pt8 Pt1 Pt7 59.14(3) . 4_556 ?
Pt4 Pt1 Pt10 60.47(3) 2 2 ?
Pt4 Pt1 Pt10 119.39(3) 4_556 2 ?
Pt3 Pt1 Pt10 60.19(4) 2 2 ?
Pt2 Pt1 Pt10 179.77(5) 3_556 2 ?
Pt3 Pt1 Pt10 121.00(3) 3_556 2 ?
Pt1 Pt1 Pt10 120.15(6) 3_556 2 ?
Pt1 Pt1 Pt10 119.97(6) 4_556 2 ?
Pt2 Pt1 Pt10 90.28(4) . 2 ?
Pt9 Pt1 Pt10 58.93(3) 3_556 2 ?
Pt8 Pt1 Pt10 59.94(3) . 2 ?
Pt7 Pt1 Pt10 89.730(19) 4_556 2 ?
Pt3 Pt2 Pt3 178.55(4) 2 . ?
Pt3 Pt2 Pt1 60.62(2) 2 3_556 ?
Pt3 Pt2 Pt1 120.56(3) . 3_556 ?
Pt3 Pt2 Pt1 120.56(3) 2 4_556 ?
Pt3 Pt2 Pt1 60.62(2) . 4_556 ?
Pt1 Pt2 Pt1 90.17(5) 3_556 4_556 ?
Pt3 Pt2 Pt4 90.48(4) 2 . ?
Pt3 Pt2 Pt4 89.56(4) . . ?
Pt1 Pt2 Pt4 58.85(2) 3_556 . ?
Pt1 Pt2 Pt4 118.55(3) 4_556 . ?
Pt3 Pt2 Pt4 89.56(4) 2 2 ?
Pt3 Pt2 Pt4 90.48(4) . 2 ?
Pt1 Pt2 Pt4 118.55(3) 3_556 2 ?
Pt1 Pt2 Pt4 58.85(2) 4_556 2 ?
Pt4 Pt2 Pt4 176.80(4) . 2 ?
Pt3 Pt2 Pt1 120.66(3) 2 2 ?
Pt3 Pt2 Pt1 60.52(2) . 2 ?
Pt1 Pt2 Pt1 60.044(13) 3_556 2 ?
Pt1 Pt2 Pt1 60.044(13) 4_556 2 ?
Pt4 Pt2 Pt1 58.50(2) . 2 ?
Pt4 Pt2 Pt1 118.88(3) 2 2 ?
Pt3 Pt2 Pt1 60.52(2) 2 . ?
Pt3 Pt2 Pt1 120.66(3) . . ?
Pt1 Pt2 Pt1 60.044(13) 3_556 . ?
Pt1 Pt2 Pt1 60.044(13) 4_556 . ?
Pt4 Pt2 Pt1 118.88(3) . . ?
Pt4 Pt2 Pt1 58.50(2) 2 . ?
Pt1 Pt2 Pt1 89.99(4) 2 . ?
Pt3 Pt2 Pt5 118.73(3) 2 . ?
Pt3 Pt2 Pt5 60.08(3) . . ?
Pt1 Pt2 Pt5 179.07(3) 3_556 . ?
Pt1 Pt2 Pt5 90.76(3) 4_556 . ?
Pt4 Pt2 Pt5 120.75(3) . . ?
Pt4 Pt2 Pt5 61.89(3) 2 . ?
Pt1 Pt2 Pt5 120.60(2) 2 . ?
Pt1 Pt2 Pt5 120.37(2) . . ?
Pt3 Pt2 Pt5 60.08(3) 2 2 ?
Pt3 Pt2 Pt5 118.73(3) . 2 ?
Pt1 Pt2 Pt5 90.76(3) 3_556 2 ?
Pt1 Pt2 Pt5 179.07(3) 4_556 2 ?
Pt4 Pt2 Pt5 61.89(3) . 2 ?
Pt4 Pt2 Pt5 120.75(3) 2 2 ?
Pt1 Pt2 Pt5 120.37(2) 2 2 ?
Pt1 Pt2 Pt5 120.60(2) . 2 ?
Pt5 Pt2 Pt5 88.32(4) . 2 ?
Pt3 Pt2 Pt6 59.65(3) 2 2 ?
Pt3 Pt2 Pt6 119.17(3) . 2 ?
Pt1 Pt2 Pt6 120.27(2) 3_556 2 ?
Pt1 Pt2 Pt6 119.92(2) 4_556 2 ?
Pt4 Pt2 Pt6 121.54(3) . 2 ?
Pt4 Pt2 Pt6 61.09(2) 2 2 ?
Pt1 Pt2 Pt6 179.68(3) 2 2 ?
Pt1 Pt2 Pt6 90.25(3) . 2 ?
Pt5 Pt2 Pt6 59.09(3) . 2 ?
Pt5 Pt2 Pt6 59.66(3) 2 2 ?
Pt3 Pt2 Pt6 119.17(3) 2 . ?
Pt3 Pt2 Pt6 59.65(3) . . ?
Pt1 Pt2 Pt6 119.92(2) 3_556 . ?
Pt1 Pt2 Pt6 120.27(2) 4_556 . ?
Pt4 Pt2 Pt6 61.09(2) . . ?
Pt4 Pt2 Pt6 121.54(3) 2 . ?
Pt1 Pt2 Pt6 90.25(3) 2 . ?
Pt1 Pt2 Pt6 179.68(3) . . ?
Pt5 Pt2 Pt6 59.66(3) . . ?
Pt5 Pt2 Pt6 59.09(3) 2 . ?
Pt6 Pt2 Pt6 89.51(4) 2 . ?
C1 Pt3 Pt2 148.8(7) . . ?
C1 Pt3 Pt6 92.1(7) . . ?
Pt2 Pt3 Pt6 61.95(3) . . ?
C1 Pt3 Pt5 91.9(8) . . ?
Pt2 Pt3 Pt5 61.14(3) . . ?
Pt6 Pt3 Pt5 60.76(3) . . ?
C1 Pt3 Pt1 142.7(8) . 2 ?
Pt2 Pt3 Pt1 60.72(3) . 2 ?
Pt6 Pt3 Pt1 91.68(4) . 2 ?
Pt5 Pt3 Pt1 121.86(4) . 2 ?
C1 Pt3 Pt1 141.5(7) . 4_556 ?
Pt2 Pt3 Pt1 60.59(3) . 4_556 ?
Pt6 Pt3 Pt1 122.55(4) . 4_556 ?
Pt5 Pt3 Pt1 91.35(4) . 4_556 ?
Pt1 Pt3 Pt1 60.10(2) 2 4_556 ?
C1 Pt3 Pt9 86.1(8) . 4_556 ?
Pt2 Pt3 Pt9 120.85(4) . 4_556 ?
Pt6 Pt3 Pt9 119.48(4) . 4_556 ?
Pt5 Pt3 Pt9 177.98(5) . 4_556 ?
Pt1 Pt3 Pt9 60.13(3) 2 4_556 ?
Pt1 Pt3 Pt9 90.09(4) 4_556 4_556 ?
C1 Pt3 Pt7 88.1(8) . 2 ?
Pt2 Pt3 Pt7 91.26(4) . 2 ?
Pt6 Pt3 Pt7 121.30(4) . 2 ?
Pt5 Pt3 Pt7 60.57(3) . 2 ?
Pt1 Pt3 Pt7 120.79(4) 2 2 ?
Pt1 Pt3 Pt7 60.70(3) 4_556 2 ?
Pt9 Pt3 Pt7 119.08(4) 4_556 2 ?
C1 Pt3 Pt10 88.9(7) . . ?
Pt2 Pt3 Pt10 92.13(4) . . ?
Pt6 Pt3 Pt10 60.29(4) . . ?
Pt5 Pt3 Pt10 121.04(4) . . ?
Pt1 Pt3 Pt10 61.40(3) 2 . ?
Pt1 Pt3 Pt10 121.48(4) 4_556 . ?
Pt9 Pt3 Pt10 59.19(3) 4_556 . ?
Pt7 Pt3 Pt10 176.60(5) 2 . ?
C1 Pt3 Pt8 85.2(7) . 4_556 ?
Pt2 Pt3 Pt8 120.74(4) . 4_556 ?
Pt6 Pt3 Pt8 177.23(5) . 4_556 ?
Pt5 Pt3 Pt8 119.49(4) . 4_556 ?
Pt1 Pt3 Pt8 90.37(4) 2 4_556 ?
Pt1 Pt3 Pt8 60.15(3) 4_556 4_556 ?
Pt9 Pt3 Pt8 60.16(3) 4_556 4_556 ?
Pt7 Pt3 Pt8 58.93(3) 2 4_556 ?
Pt10 Pt3 Pt8 119.31(4) . 4_556 ?
C4 Pt4 Pt1 145.9(7) . 2 ?
C4 Pt4 Pt1 145.2(7) . 3_556 ?
Pt1 Pt4 Pt1 61.43(2) 2 3_556 ?
C4 Pt4 Pt2 141.2(7) . . ?
Pt1 Pt4 Pt2 60.82(2) 2 . ?
Pt1 Pt4 Pt2 60.57(3) 3_556 . ?
C4 Pt4 Pt9 90.9(7) . 2 ?
Pt1 Pt4 Pt9 91.95(4) 2 2 ?
Pt1 Pt4 Pt9 61.02(3) 3_556 2 ?
Pt2 Pt4 Pt9 121.58(3) . 2 ?
C4 Pt4 Pt8 90.6(7) . 2 ?
Pt1 Pt4 Pt8 61.57(3) 2 2 ?
Pt1 Pt4 Pt8 92.56(4) 3_556 2 ?
Pt2 Pt4 Pt8 122.39(4) . 2 ?
Pt9 Pt4 Pt8 61.15(3) 2 2 ?
C4 Pt4 Pt10 87.7(7) . . ?
Pt1 Pt4 Pt10 62.32(3) 2 . ?
Pt1 Pt4 Pt10 123.74(4) 3_556 . ?
Pt2 Pt4 Pt10 91.41(4) . . ?
Pt9 Pt4 Pt10 122.00(4) 2 . ?
Pt8 Pt4 Pt10 60.89(3) 2 . ?
C4 Pt4 Pt7 87.8(7) . . ?
Pt1 Pt4 Pt7 122.81(4) 2 . ?
Pt1 Pt4 Pt7 61.38(3) 3_556 . ?
Pt2 Pt4 Pt7 90.40(3) . . ?
Pt9 Pt4 Pt7 60.83(3) 2 . ?
Pt8 Pt4 Pt7 121.92(4) 2 . ?
Pt10 Pt4 Pt7 174.70(4) . . ?
C4 Pt4 Pt6 86.5(7) . . ?
Pt1 Pt4 Pt6 91.11(4) 2 . ?
Pt1 Pt4 Pt6 120.83(4) 3_556 . ?
Pt2 Pt4 Pt6 60.28(3) . . ?
Pt9 Pt4 Pt6 176.94(5) 2 . ?
Pt8 Pt4 Pt6 120.38(4) 2 . ?
Pt10 Pt4 Pt6 59.49(3) . . ?
Pt7 Pt4 Pt6 117.45(4) . . ?
C4 Pt4 Pt5 87.0(7) . 2 ?
Pt1 Pt4 Pt5 120.12(4) 2 2 ?
Pt1 Pt4 Pt5 90.24(4) 3_556 2 ?
Pt2 Pt4 Pt5 59.31(3) . 2 ?
Pt9 Pt4 Pt5 120.32(4) 2 2 ?
Pt8 Pt4 Pt5 177.19(5) 2 2 ?
Pt10 Pt4 Pt5 117.48(4) . 2 ?
Pt7 Pt4 Pt5 59.49(3) . 2 ?
Pt6 Pt4 Pt5 58.02(2) . 2 ?
C8 Pt5 C3 93.4(7) . 2 ?
C8 Pt5 Pt3 100.2(5) . . ?
C3 Pt5 Pt3 159.9(5) 2 . ?
C8 Pt5 Pt6 138.3(5) . 2 ?
C3 Pt5 Pt6 44.9(5) 2 2 ?
Pt3 Pt5 Pt6 119.83(5) . 2 ?
C8 Pt5 Pt2 156.2(6) . . ?
C3 Pt5 Pt2 104.4(5) 2 . ?
Pt3 Pt5 Pt2 58.78(3) . . ?
Pt6 Pt5 Pt2 61.05(3) 2 . ?
C8 Pt5 Pt6 100.1(6) . . ?
C3 Pt5 Pt6 103.6(6) 2 . ?
Pt3 Pt5 Pt6 59.61(3) . . ?
Pt6 Pt5 Pt6 91.28(5) 2 . ?
Pt2 Pt5 Pt6 60.76(4) . . ?
C8 Pt5 Pt7 88.4(6) . 2 ?
C3 Pt5 Pt7 135.0(6) 2 2 ?
Pt3 Pt5 Pt7 60.75(3) . 2 ?
Pt6 Pt5 Pt7 119.99(5) 2 2 ?
Pt2 Pt5 Pt7 90.01(3) . 2 ?
Pt6 Pt5 Pt7 120.33(5) . 2 ?
C8 Pt5 Pt4 137.4(6) . 2 ?
C3 Pt5 Pt4 92.0(5) 2 2 ?
Pt3 Pt5 Pt4 87.97(3) . 2 ?
Pt6 Pt5 Pt4 60.70(3) 2 2 ?
Pt2 Pt5 Pt4 58.80(3) . 2 ?
Pt6 Pt5 Pt4 119.55(5) . 2 ?
Pt7 Pt5 Pt4 59.37(3) 2 2 ?
C2 Pt6 C3 92.9(7) . . ?
C2 Pt6 Pt3 101.1(5) . . ?
C3 Pt6 Pt3 159.1(6) . . ?
C2 Pt6 Pt5 139.3(5) . 2 ?
C3 Pt6 Pt5 46.5(5) . 2 ?
Pt3 Pt6 Pt5 118.25(5) . 2 ?
C2 Pt6 Pt5 103.6(6) . . ?
C3 Pt6 Pt5 102.2(6) . . ?
Pt3 Pt6 Pt5 59.63(3) . . ?
Pt5 Pt6 Pt5 88.72(5) 2 . ?
C2 Pt6 Pt10 86.0(5) . . ?
C3 Pt6 Pt10 136.2(6) . . ?
Pt3 Pt6 Pt10 61.01(3) . . ?
Pt5 Pt6 Pt10 120.86(5) 2 . ?
Pt5 Pt6 Pt10 120.63(5) . . ?
C2 Pt6 Pt2 157.6(5) . . ?
C3 Pt6 Pt2 104.7(5) . . ?
Pt3 Pt6 Pt2 58.40(3) . . ?
Pt5 Pt6 Pt2 59.86(3) 2 . ?
Pt5 Pt6 Pt2 59.58(3) . . ?
Pt10 Pt6 Pt2 90.49(3) . . ?
C2 Pt6 Pt4 135.1(6) . . ?
C3 Pt6 Pt4 93.6(5) . . ?
Pt3 Pt6 Pt4 87.41(3) . . ?
Pt5 Pt6 Pt4 61.28(3) 2 . ?
Pt5 Pt6 Pt4 118.20(5) . . ?
Pt10 Pt6 Pt4 59.61(3) . . ?
Pt2 Pt6 Pt4 58.62(3) . . ?
C7 Pt7 C11 93.7(8) . . ?
C7 Pt7 Pt8 139.6(6) . 3_556 ?
C11 Pt7 Pt8 45.9(5) . 3_556 ?
C7 Pt7 Pt4 100.2(6) . . ?
C11 Pt7 Pt4 157.8(6) . . ?
Pt8 Pt7 Pt4 118.02(4) 3_556 . ?
C7 Pt7 Pt5 89.3(6) . 2 ?
C11 Pt7 Pt5 136.9(6) . 2 ?
Pt8 Pt7 Pt5 119.56(4) 3_556 2 ?
Pt4 Pt7 Pt5 61.14(3) . 2 ?
C7 Pt7 Pt3 138.0(6) . 2 ?
C11 Pt7 Pt3 93.4(5) . 2 ?
Pt8 Pt7 Pt3 60.90(3) 3_556 2 ?
Pt4 Pt7 Pt3 87.81(3) . 2 ?
Pt5 Pt7 Pt3 58.67(3) 2 2 ?
C7 Pt7 Pt1 155.2(6) . 3_556 ?
C11 Pt7 Pt1 104.2(5) . 3_556 ?
Pt8 Pt7 Pt1 60.20(3) 3_556 3_556 ?
Pt4 Pt7 Pt1 57.83(3) . 3_556 ?
Pt5 Pt7 Pt1 89.16(4) 2 3_556 ?
Pt3 Pt7 Pt1 58.87(3) 2 3_556 ?
C7 Pt7 Pt9 100.8(6) . 2 ?
C11 Pt7 Pt9 101.5(6) . 2 ?
Pt8 Pt7 Pt9 88.85(4) 3_556 2 ?
Pt4 Pt7 Pt9 59.07(3) . 2 ?
Pt5 Pt7 Pt9 120.21(4) 2 2 ?
Pt3 Pt7 Pt9 118.11(4) 2 2 ?
Pt1 Pt7 Pt9 59.24(3) 3_556 2 ?
C10 Pt8 C11 90.2(8) . 4_556 ?
C10 Pt8 Pt4 103.0(6) . 2 ?
C11 Pt8 Pt4 158.8(5) 4_556 2 ?
C10 Pt8 Pt7 135.2(6) . 4_556 ?
C11 Pt8 Pt7 45.2(5) 4_556 4_556 ?
Pt4 Pt8 Pt7 118.63(3) 2 4_556 ?
C10 Pt8 Pt1 155.0(6) . . ?
C11 Pt8 Pt1 104.0(5) 4_556 . ?
Pt4 Pt8 Pt1 57.98(3) 2 . ?
Pt7 Pt8 Pt1 60.66(3) 4_556 . ?
C10 Pt8 Pt9 94.7(6) . . ?
C11 Pt8 Pt9 136.9(6) 4_556 . ?
Pt4 Pt8 Pt9 59.38(3) 2 . ?
Pt7 Pt8 Pt9 119.52(4) 4_556 . ?
Pt1 Pt8 Pt9 88.834(18) . . ?
C10 Pt8 Pt10 96.4(6) . 2 ?
C11 Pt8 Pt10 102.6(5) 4_556 2 ?
Pt4 Pt8 Pt10 59.99(4) 2 2 ?
Pt7 Pt8 Pt10 91.11(2) 4_556 2 ?
Pt1 Pt8 Pt10 60.81(3) . 2 ?
Pt9 Pt8 Pt10 119.32(5) . 2 ?
C10 Pt8 Pt3 142.3(6) . 3_556 ?
C11 Pt8 Pt3 92.3(6) 4_556 3_556 ?
Pt4 Pt8 Pt3 87.271(19) 2 3_556 ?
Pt7 Pt8 Pt3 60.17(3) 4_556 3_556 ?
Pt1 Pt8 Pt3 58.78(3) . 3_556 ?
Pt9 Pt8 Pt3 59.37(3) . 3_556 ?
Pt10 Pt8 Pt3 119.58(3) 2 3_556 ?
C5 Pt9 C9 95.5(7) . . ?
C5 Pt9 Pt4 99.3(5) . 2 ?
C9 Pt9 Pt4 161.0(6) . 2 ?
C5 Pt9 Pt10 138.3(5) . 3_556 ?
C9 Pt9 Pt10 43.2(5) . 3_556 ?
Pt4 Pt9 Pt10 120.16(3) 2 3_556 ?
C5 Pt9 Pt1 153.9(5) . 4_556 ?
C9 Pt9 Pt1 104.0(5) . 4_556 ?
Pt4 Pt9 Pt1 58.51(3) 2 4_556 ?
Pt10 Pt9 Pt1 61.65(3) 3_556 4_556 ?
C5 Pt9 Pt3 139.6(5) . 3_556 ?
C9 Pt9 Pt3 88.6(6) . 3_556 ?
Pt4 Pt9 Pt3 87.951(19) 2 3_556 ?
Pt10 Pt9 Pt3 60.71(4) 3_556 3_556 ?
Pt1 Pt9 Pt3 59.31(3) 4_556 3_556 ?
C5 Pt9 Pt7 97.9(5) . 2 ?
C9 Pt9 Pt7 106.1(6) . 2 ?
Pt4 Pt9 Pt7 60.10(4) 2 2 ?
Pt10 Pt9 Pt7 91.21(2) 3_556 2 ?
Pt1 Pt9 Pt7 60.31(3) 4_556 2 ?
Pt3 Pt9 Pt7 119.62(3) 3_556 2 ?
C5 Pt9 Pt8 89.1(5) . . ?
C9 Pt9 Pt8 133.1(7) . . ?
Pt4 Pt9 Pt8 59.47(3) 2 . ?
Pt10 Pt9 Pt8 121.14(5) 3_556 . ?
Pt1 Pt9 Pt8 90.091(19) 4_556 . ?
Pt3 Pt9 Pt8 60.48(3) 3_556 . ?
Pt7 Pt9 Pt8 119.52(5) 2 . ?
C6 Pt10 C9 94.1(8) . 4_556 ?
C6 Pt10 Pt9 137.5(5) . 4_556 ?
C9 Pt10 Pt9 43.9(5) 4_556 4_556 ?
C6 Pt10 Pt6 93.1(6) . . ?
C9 Pt10 Pt6 132.7(7) 4_556 . ?
Pt9 Pt10 Pt6 118.80(4) 4_556 . ?
C6 Pt10 Pt4 102.9(5) . . ?
C9 Pt10 Pt4 158.1(6) 4_556 . ?
Pt9 Pt10 Pt4 116.62(4) 4_556 . ?
Pt6 Pt10 Pt4 60.90(3) . . ?
C6 Pt10 Pt3 141.2(6) . . ?
C9 Pt10 Pt3 88.6(6) 4_556 . ?
Pt9 Pt10 Pt3 60.10(3) 4_556 . ?
Pt6 Pt10 Pt3 58.70(3) . . ?
Pt4 Pt10 Pt3 86.85(3) . . ?
C6 Pt10 Pt8 99.0(6) . 2 ?
C9 Pt10 Pt8 104.8(7) 4_556 2 ?
Pt9 Pt10 Pt8 88.83(4) 4_556 2 ?
Pt6 Pt10 Pt8 120.01(4) . 2 ?
Pt4 Pt10 Pt8 59.12(3) . 2 ?
Pt3 Pt10 Pt8 117.66(4) . 2 ?
C6 Pt10 Pt1 155.3(5) . 2 ?
C9 Pt10 Pt1 102.5(6) 4_556 2 ?
Pt9 Pt10 Pt1 59.42(3) 4_556 2 ?
Pt6 Pt10 Pt1 88.98(4) . 2 ?
Pt4 Pt10 Pt1 57.21(3) . 2 ?
Pt3 Pt10 Pt1 58.41(3) . 2 ?
Pt8 Pt10 Pt1 59.26(3) 2 2 ?
O1 C1 Pt3 177(2) . . ?
O2 C2 Pt6 177.7(17) . . ?
O3 C3 Pt6 137.9(14) . . ?
O3 C3 Pt5 133.5(14) . 2 ?
Pt6 C3 Pt5 88.6(7) . 2 ?
O4 C4 Pt4 178.0(19) . . ?
O5 C5 Pt9 176.7(17) . . ?
O6 C6 Pt10 178.0(18) . . ?
O7 C7 Pt7 179.3(17) . . ?
O8 C8 Pt5 174.4(18) . . ?
O9 C9 Pt10 132.9(15) . 3_556 ?
O9 C9 Pt9 133.9(15) . . ?
Pt10 C9 Pt9 92.9(7) 3_556 . ?
O10 C10 Pt8 177.1(17) . . ?
O11 C11 Pt7 135.2(16) . . ?
O11 C11 Pt8 135.8(16) . 3_556 ?
Pt7 C11 Pt8 89.0(7) . 3_556 ?
C100 P1 C100 107.3(5) 4_656 . ?
C100 P1 C100 107.3(5) 4_656 2_665 ?
C100 P1 C100 114.0(11) . 2_665 ?
C100 P1 C100 114.0(11) 4_656 3_566 ?
C100 P1 C100 107.3(5) . 3_566 ?
C100 P1 C100 107.3(5) 2_665 3_566 ?
C105 C100 C101 122.3(18) . . ?
C105 C100 P1 121.8(14) . . ?
C101 C100 P1 115.8(14) . . ?
C100 C101 C102 119.3(19) . . ?
C100 C101 H101 120.3 . . ?
C102 C101 H101 120.3 . . ?
C103 C102 C101 120(2) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C104 C103 C102 119(2) . . ?
C104 C103 H103 120.3 . . ?
C102 C103 H103 120.3 . . ?
C103 C104 C105 119(2) . . ?
C103 C104 H104 120.5 . . ?
C105 C104 H104 120.5 . . ?
C100 C105 C104 119(2) . . ?
C100 C105 H105 120.3 . . ?
C104 C105 H105 120.3 . . ?
C200 P2 C200 109.0(12) 3_565 4_655 ?
C200 P2 C200 109.7(6) 3_565 . ?
C200 P2 C200 109.7(6) 4_655 . ?
C200 P2 C200 109.7(6) 3_565 2_665 ?
C200 P2 C200 109.7(6) 4_655 2_665 ?
C200 P2 C200 109.0(12) . 2_665 ?
C201 C200 C205 117.8(17) . . ?
C201 C200 P2 122.1(14) . . ?
C205 C200 P2 119.0(15) . . ?
C200 C201 C202 122.2(19) . . ?
C200 C201 H201 118.9 . . ?
C202 C201 H201 118.9 . . ?
C201 C202 C203 119(2) . . ?
C201 C202 H202 120.7 . . ?
C203 C202 H202 120.7 . . ?
C204 C203 C202 121(2) . . ?
C204 C203 H203 119.7 . . ?
C202 C203 H203 119.7 . . ?
C203 C204 C205 118(2) . . ?
C203 C204 H204 120.9 . . ?
C205 C204 H204 120.9 . . ?
C200 C205 C204 122(2) . . ?
C200 C205 H205 118.8 . . ?
C204 C205 H205 118.8 . . ?
C301 O300 C304 106(2) . . ?
O300 C301 C302 111(2) . . ?
O300 C301 H30A 109.5 . . ?
C302 C301 H30A 109.5 . . ?
O300 C301 H30B 109.5 . . ?
C302 C301 H30B 109.5 . . ?
H30A C301 H30B 108.1 . . ?
C301 C302 C303 97(3) . . ?
C301 C302 H30C 112.4 . . ?
C303 C302 H30C 112.4 . . ?
C301 C302 H30D 112.4 . . ?
C303 C302 H30D 112.4 . . ?
H30C C302 H30D 109.9 . . ?
C304 C303 C302 112(3) . . ?
C304 C303 H30E 109.2 . . ?
C302 C303 H30E 109.2 . . ?
C304 C303 H30F 109.2 . . ?
C302 C303 H30F 109.2 . . ?
H30E C303 H30F 107.9 . . ?
C303 C304 O300 107(3) . . ?
C303 C304 H30G 110.2 . . ?
O300 C304 H30G 110.2 . . ?
C303 C304 H30H 110.2 . . ?
O300 C304 H30H 110.2 . . ?
H30G C304 H30H 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.797
_refine_diff_density_min         -4.805
_refine_diff_density_rms         0.752