# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Chanjuan Xi'
_publ_contact_author_email       CJXI@MAIL.TSINGHUA.EDU.CN

_publ_section_title              
;
Zr-promoted Linear Coupling of Alkynes to Bis(allene)
;
loop_
_publ_author_name
'Chanjuan Xi'
'Chunbo Lai'
'Xiaoyu Yan'

# Attachment 'X-ray_data_of_2a.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 736782'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H45 O3 P3'
_chemical_formula_weight         906.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.8957(4)
_cell_length_b                   14.1576(6)
_cell_length_c                   18.0625(8)
_cell_angle_alpha                82.699(3)
_cell_angle_beta                 75.037(2)
_cell_angle_gamma                81.991(2)
_cell_volume                     2409.89(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    702
_cell_measurement_theta_min      1.17
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.9477
_exptl_absorpt_correction_T_max  0.9750

_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            29875
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.1293
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         28.32
_reflns_number_total             11888
_reflns_number_gt                4916
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0356P)^2^+1.3709P] 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         11888
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_ref          0.2063
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
P2 P 0.83088(11) 0.28018(7) 0.17065(6) 0.0479(3) Uani 1 1 d . . .
O2 O 0.9351(2) 0.21169(17) 0.20124(15) 0.0581(7) Uani 1 1 d . . .
P1 P 0.42521(11) 0.52496(7) 0.21265(6) 0.0516(3) Uani 1 1 d . . .
O3 O 0.7761(3) -0.13127(18) 0.36165(17) 0.0721(9) Uani 1 1 d . . .
P3 P 0.81572(12) -0.03550(8) 0.32582(7) 0.0554(3) Uani 1 1 d . . .
C3 C 0.6555(4) 0.2816(2) 0.2364(2) 0.0410(9) Uani 1 1 d . . .
O1 O 0.4904(3) 0.60347(19) 0.15890(16) 0.0722(9) Uani 1 1 d . . .
C61 C 0.4558(4) 0.1895(2) 0.3246(2) 0.0453(9) Uani 1 1 d . . .
C4 C 0.5984(4) 0.1905(3) 0.2707(2) 0.0447(9) Uani 1 1 d . . .
C31 C 0.5825(4) 0.5004(3) 0.3280(2) 0.0489(10) Uani 1 1 d . . .
C1 C 0.5402(4) 0.4554(3) 0.2683(2) 0.0451(9) Uani 1 1 d . . .
C2 C 0.5895(4) 0.3668(3) 0.2533(2) 0.0444(9) Uani 1 1 d . . .
C6 C 0.7224(4) 0.0157(3) 0.2528(2) 0.0481(10) Uani 1 1 d . . .
C51 C 0.8719(4) 0.4015(3) 0.1603(2) 0.0482(10) Uani 1 1 d . . .
C66 C 0.4258(4) 0.2247(3) 0.3951(2) 0.0606(11) Uani 1 1 d . . .
H66A H 0.4942 0.2525 0.4091 0.073 Uiso 1 1 calc R . .
C91 C 0.7045(4) -0.0421(3) 0.1920(2) 0.0527(10) Uani 1 1 d . . .
C5 C 0.6675(4) 0.1058(3) 0.2561(2) 0.0468(9) Uani 1 1 d . . .
C41 C 0.8134(4) 0.2516(3) 0.0800(2) 0.0502(10) Uani 1 1 d . . .
C81 C 1.0005(4) -0.0378(3) 0.2790(3) 0.0549(11) Uani 1 1 d . . .
C11 C 0.3643(4) 0.4422(3) 0.1641(2) 0.0525(10) Uani 1 1 d . . .
C46 C 0.6951(5) 0.2798(3) 0.0521(3) 0.0653(12) Uani 1 1 d . . .
H46A H 0.6184 0.3153 0.0816 0.078 Uiso 1 1 calc R . .
C36 C 0.5786(4) 0.5987(3) 0.3266(3) 0.0685(13) Uani 1 1 d . . .
H36A H 0.5472 0.6389 0.2881 0.082 Uiso 1 1 calc R . .
C86 C 1.0501(5) 0.0011(3) 0.2055(3) 0.0687(13) Uani 1 1 d . . .
H86A H 0.9871 0.0318 0.1775 0.082 Uiso 1 1 calc R . .
C76 C 0.8394(4) 0.1360(3) 0.3818(3) 0.0624(12) Uani 1 1 d . . .
H76A H 0.9015 0.1506 0.3347 0.075 Uiso 1 1 calc R . .
C21 C 0.2735(4) 0.5665(3) 0.2850(3) 0.0607(12) Uani 1 1 d . . .
C71 C 0.7791(4) 0.0510(3) 0.3953(2) 0.0565(11) Uani 1 1 d . . .
C96 C 0.6988(5) -0.1403(3) 0.2052(3) 0.0747(14) Uani 1 1 d . . .
H96A H 0.7135 -0.1731 0.2509 0.090 Uiso 1 1 calc R . .
C92 C 0.6844(5) 0.0041(3) 0.1234(3) 0.0705(13) Uani 1 1 d . . .
H92A H 0.6882 0.0699 0.1140 0.085 Uiso 1 1 calc R . .
C56 C 0.9180(4) 0.4294(3) 0.2192(3) 0.0682(13) Uani 1 1 d . . .
H56A H 0.9246 0.3858 0.2616 0.082 Uiso 1 1 calc R . .
C94 C 0.6508(5) -0.1426(4) 0.0820(3) 0.0900(17) Uani 1 1 d . . .
H94A H 0.6319 -0.1761 0.0454 0.108 Uiso 1 1 calc R . .
C62 C 0.3522(5) 0.1486(3) 0.3057(3) 0.0768(14) Uani 1 1 d . . .
H62A H 0.3710 0.1230 0.2587 0.092 Uiso 1 1 calc R . .
C42 C 0.9259(5) 0.1977(3) 0.0353(3) 0.0682(13) Uani 1 1 d . . .
H42A H 1.0068 0.1779 0.0528 0.082 Uiso 1 1 calc R . .
C32 C 0.6287(5) 0.4440(3) 0.3868(3) 0.0713(13) Uani 1 1 d . . .
H32A H 0.6315 0.3777 0.3891 0.086 Uiso 1 1 calc R . .
C75 C 0.8082(5) 0.1997(3) 0.4376(3) 0.0772(14) Uani 1 1 d . . .
H75A H 0.8504 0.2562 0.4283 0.093 Uiso 1 1 calc R . .
C16 C 0.2977(4) 0.3633(3) 0.2018(3) 0.0679(12) Uani 1 1 d . . .
H16A H 0.2876 0.3490 0.2545 0.081 Uiso 1 1 calc R . .
C65 C 0.2944(5) 0.2191(3) 0.4458(3) 0.0755(14) Uani 1 1 d . . .
H65A H 0.2763 0.2417 0.4939 0.091 Uiso 1 1 calc R . .
C84 C 1.2868(6) -0.0498(4) 0.2126(4) 0.0901(17) Uani 1 1 d . . .
H84A H 1.3829 -0.0542 0.1901 0.108 Uiso 1 1 calc R . .
C14 C 0.2633(5) 0.3260(4) 0.0835(4) 0.0854(16) Uani 1 1 d . . .
H14A H 0.2300 0.2867 0.0563 0.103 Uiso 1 1 calc R . .
C72 C 0.6855(5) 0.0314(3) 0.4657(3) 0.0785(14) Uani 1 1 d . . .
H72A H 0.6437 -0.0253 0.4756 0.094 Uiso 1 1 calc R . .
C52 C 0.8642(5) 0.4661(3) 0.0975(3) 0.0735(13) Uani 1 1 d . . .
H52A H 0.8342 0.4484 0.0571 0.088 Uiso 1 1 calc R . .
C53 C 0.9015(6) 0.5581(3) 0.0945(3) 0.0933(17) Uani 1 1 d . . .
H53A H 0.8961 0.6019 0.0521 0.112 Uiso 1 1 calc R . .
C54 C 0.9458(5) 0.5839(4) 0.1536(4) 0.0883(16) Uani 1 1 d . . .
H54A H 0.9705 0.6454 0.1513 0.106 Uiso 1 1 calc R . .
C34 C 0.6654(6) 0.5796(4) 0.4399(3) 0.0924(17) Uani 1 1 d . . .
H34A H 0.6918 0.6063 0.4778 0.111 Uiso 1 1 calc R . .
C13 C 0.3285(5) 0.4028(4) 0.0457(3) 0.0850(15) Uani 1 1 d . . .
H13A H 0.3403 0.4157 -0.0073 0.102 Uiso 1 1 calc R . .
C64 C 0.1923(5) 0.1807(4) 0.4255(3) 0.0844(16) Uani 1 1 d . . .
H64A H 0.1036 0.1786 0.4588 0.101 Uiso 1 1 calc R . .
C93 C 0.6586(5) -0.0449(4) 0.0680(3) 0.0908(16) Uani 1 1 d . . .
H93A H 0.6465 -0.0124 0.0217 0.109 Uiso 1 1 calc R . .
C35 C 0.6217(5) 0.6375(4) 0.3827(3) 0.0854(16) Uani 1 1 d . . .
H35A H 0.6206 0.7035 0.3809 0.102 Uiso 1 1 calc R . .
C82 C 1.0972(5) -0.0814(4) 0.3201(3) 0.0835(15) Uani 1 1 d . . .
H82A H 1.0660 -0.1061 0.3710 0.100 Uiso 1 1 calc R . .
C43 C 0.9181(6) 0.1733(3) -0.0351(3) 0.0855(16) Uani 1 1 d . . .
H43A H 0.9937 0.1369 -0.0646 0.103 Uiso 1 1 calc R . .
C12 C 0.3774(5) 0.4622(3) 0.0863(3) 0.0724(13) Uani 1 1 d . . .
H12A H 0.4193 0.5159 0.0606 0.087 Uiso 1 1 calc R . .
C45 C 0.6881(6) 0.2565(3) -0.0187(3) 0.0830(15) Uani 1 1 d . . .
H45A H 0.6085 0.2774 -0.0371 0.100 Uiso 1 1 calc R . .
C95 C 0.6708(5) -0.1894(4) 0.1497(4) 0.0911(17) Uani 1 1 d . . .
H95A H 0.6657 -0.2551 0.1589 0.109 Uiso 1 1 calc R . .
C22 C 0.2277(5) 0.5151(5) 0.3533(3) 0.110(2) Uani 1 1 d . . .
H22A H 0.2781 0.4570 0.3649 0.132 Uiso 1 1 calc R . .
C74 C 0.7147(6) 0.1791(4) 0.5069(3) 0.0922(17) Uani 1 1 d . . .
H74A H 0.6929 0.2224 0.5440 0.111 Uiso 1 1 calc R . .
C24 C 0.0350(10) 0.6321(9) 0.3883(6) 0.187(7) Uani 1 1 d . . .
H24A H -0.0449 0.6548 0.4241 0.225 Uiso 1 1 calc R . .
C33 C 0.6706(6) 0.4831(4) 0.4420(3) 0.0919(16) Uani 1 1 d . . .
H33A H 0.7025 0.4435 0.4806 0.110 Uiso 1 1 calc R . .
C15 C 0.2461(5) 0.3058(4) 0.1614(3) 0.0824(15) Uani 1 1 d . . .
H15A H 0.2001 0.2537 0.1870 0.099 Uiso 1 1 calc R . .
C55 C 0.9545(5) 0.5202(4) 0.2165(3) 0.0828(15) Uani 1 1 d . . .
H55A H 0.9847 0.5382 0.2568 0.099 Uiso 1 1 calc R . .
C85 C 1.1938(6) -0.0046(3) 0.1720(3) 0.0809(15) Uani 1 1 d . . .
H85A H 1.2266 0.0224 0.1219 0.097 Uiso 1 1 calc R . .
C63 C 0.2214(5) 0.1453(4) 0.3555(3) 0.1001(19) Uani 1 1 d . . .
H63A H 0.1520 0.1186 0.3414 0.120 Uiso 1 1 calc R . .
C44 C 0.8001(7) 0.2023(4) -0.0616(3) 0.0905(17) Uani 1 1 d . . .
H44A H 0.7955 0.1852 -0.1089 0.109 Uiso 1 1 calc R . .
C83 C 1.2393(6) -0.0881(4) 0.2854(4) 0.1030(19) Uani 1 1 d . . .
H83A H 1.3031 -0.1195 0.3127 0.124 Uiso 1 1 calc R . .
C26 C 0.1988(6) 0.6520(4) 0.2684(4) 0.1026(19) Uani 1 1 d . . .
H26A H 0.2301 0.6890 0.2223 0.123 Uiso 1 1 calc R . .
C73 C 0.6534(6) 0.0955(5) 0.5215(3) 0.1007(18) Uani 1 1 d . . .
H73A H 0.5907 0.0818 0.5686 0.121 Uiso 1 1 calc R . .
C25 C 0.0753(8) 0.6834(6) 0.3211(6) 0.155(4) Uani 1 1 d . . .
H25A H 0.0215 0.7398 0.3092 0.187 Uiso 1 1 calc R . .
C23 C 0.1082(8) 0.5472(8) 0.4060(5) 0.189(4) Uani 1 1 d . . .
H23A H 0.0779 0.5114 0.4528 0.226 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
P2 0.0415(6) 0.0408(6) 0.0599(7) -0.0082(5) -0.0087(5) -0.0034(5)
O2 0.0432(16) 0.0490(16) 0.081(2) -0.0022(14) -0.0179(14) 0.0022(13)
P1 0.0552(7) 0.0406(6) 0.0571(7) -0.0072(5) -0.0111(5) -0.0018(5)
O3 0.080(2) 0.0418(17) 0.088(2) 0.0096(15) -0.0144(17) -0.0092(15)
P3 0.0555(7) 0.0418(6) 0.0642(8) -0.0030(5) -0.0097(6) -0.0012(5)
C3 0.040(2) 0.035(2) 0.050(2) -0.0080(17) -0.0128(17) -0.0027(17)
O1 0.092(2) 0.0525(18) 0.071(2) 0.0128(15) -0.0209(17) -0.0226(16)
C61 0.043(2) 0.037(2) 0.054(3) -0.0068(18) -0.0083(19) -0.0035(17)
C4 0.048(2) 0.036(2) 0.052(2) -0.0109(18) -0.0145(19) -0.0031(18)
C31 0.044(2) 0.044(2) 0.058(3) -0.016(2) -0.007(2) -0.0068(19)
C1 0.040(2) 0.034(2) 0.058(3) -0.0092(18) -0.0042(18) -0.0067(17)
C2 0.042(2) 0.044(2) 0.047(2) -0.0043(18) -0.0092(18) -0.0063(18)
C6 0.049(2) 0.038(2) 0.056(3) -0.0065(19) -0.0076(19) -0.0097(18)
C51 0.039(2) 0.041(2) 0.063(3) -0.008(2) -0.007(2) -0.0060(18)
C66 0.059(3) 0.059(3) 0.064(3) -0.012(2) -0.010(2) -0.011(2)
C91 0.051(2) 0.041(2) 0.064(3) -0.010(2) -0.008(2) -0.0044(19)
C5 0.044(2) 0.044(2) 0.055(3) -0.0064(19) -0.0119(19) -0.0102(19)
C41 0.055(3) 0.040(2) 0.054(3) -0.0097(19) -0.004(2) -0.011(2)
C81 0.059(3) 0.037(2) 0.066(3) -0.010(2) -0.009(2) -0.003(2)
C11 0.045(2) 0.050(3) 0.060(3) -0.012(2) -0.010(2) 0.0025(19)
C46 0.070(3) 0.059(3) 0.071(3) -0.023(2) -0.019(3) -0.002(2)
C36 0.074(3) 0.045(3) 0.091(4) -0.021(2) -0.021(3) -0.008(2)
C86 0.057(3) 0.062(3) 0.079(3) -0.015(3) -0.004(3) 0.006(2)
C76 0.063(3) 0.061(3) 0.064(3) -0.012(2) -0.019(2) 0.002(2)
C21 0.056(3) 0.056(3) 0.074(3) -0.025(2) -0.022(2) 0.009(2)
C71 0.054(3) 0.053(3) 0.059(3) -0.002(2) -0.015(2) 0.004(2)
C96 0.092(4) 0.038(3) 0.096(4) -0.016(2) -0.022(3) -0.006(2)
C92 0.088(4) 0.060(3) 0.065(3) -0.015(3) -0.011(3) -0.019(3)
C56 0.070(3) 0.059(3) 0.083(3) -0.008(3) -0.026(3) -0.019(2)
C94 0.092(4) 0.092(4) 0.091(4) -0.054(3) -0.004(3) -0.019(3)
C62 0.058(3) 0.097(4) 0.084(4) -0.033(3) -0.011(3) -0.026(3)
C42 0.065(3) 0.062(3) 0.069(3) -0.016(2) 0.003(2) -0.006(2)
C32 0.089(4) 0.061(3) 0.073(3) -0.016(3) -0.029(3) -0.011(3)
C75 0.084(4) 0.066(3) 0.092(4) -0.018(3) -0.041(3) 0.004(3)
C16 0.066(3) 0.066(3) 0.075(3) -0.012(3) -0.019(3) -0.012(2)
C65 0.073(3) 0.072(3) 0.073(3) -0.018(3) 0.006(3) -0.014(3)
C84 0.060(3) 0.095(4) 0.117(5) -0.044(4) -0.008(4) -0.011(3)
C14 0.068(3) 0.087(4) 0.117(5) -0.048(4) -0.037(3) -0.001(3)
C72 0.085(4) 0.068(3) 0.076(4) -0.005(3) -0.011(3) -0.006(3)
C52 0.086(3) 0.058(3) 0.083(4) 0.002(3) -0.031(3) -0.021(3)
C53 0.119(5) 0.055(3) 0.114(5) 0.015(3) -0.043(4) -0.030(3)
C54 0.085(4) 0.052(3) 0.137(5) -0.015(3) -0.033(4) -0.022(3)
C34 0.111(5) 0.092(4) 0.087(4) -0.027(3) -0.034(3) -0.021(4)
C13 0.092(4) 0.102(4) 0.070(4) -0.023(3) -0.032(3) -0.006(3)
C64 0.057(3) 0.079(4) 0.104(4) -0.013(3) 0.011(3) -0.016(3)
C93 0.113(4) 0.095(4) 0.068(4) -0.029(3) -0.009(3) -0.031(3)
C35 0.099(4) 0.058(3) 0.110(5) -0.038(3) -0.026(3) -0.018(3)
C82 0.067(3) 0.096(4) 0.087(4) 0.001(3) -0.022(3) -0.009(3)
C43 0.099(4) 0.073(4) 0.070(4) -0.027(3) 0.012(3) -0.005(3)
C12 0.072(3) 0.075(3) 0.075(4) -0.012(3) -0.024(3) -0.004(3)
C45 0.111(4) 0.071(3) 0.078(4) -0.019(3) -0.040(3) -0.004(3)
C95 0.104(4) 0.052(3) 0.117(5) -0.031(3) -0.012(4) -0.015(3)
C22 0.064(4) 0.166(6) 0.076(4) -0.006(4) 0.007(3) 0.015(4)
C74 0.114(5) 0.091(4) 0.080(4) -0.033(3) -0.041(4) 0.016(4)
C24 0.070(6) 0.279(16) 0.223(12) -0.175(12) 0.002(7) 0.010(7)
C33 0.122(5) 0.082(4) 0.086(4) -0.010(3) -0.045(3) -0.018(3)
C15 0.069(3) 0.083(4) 0.103(4) -0.028(3) -0.019(3) -0.022(3)
C55 0.087(4) 0.063(3) 0.115(5) -0.017(3) -0.042(3) -0.022(3)
C85 0.076(4) 0.073(4) 0.082(4) -0.016(3) 0.003(3) -0.005(3)
C63 0.055(3) 0.125(5) 0.123(5) -0.034(4) -0.003(3) -0.038(3)
C44 0.140(5) 0.068(4) 0.067(4) -0.017(3) -0.022(4) -0.019(4)
C83 0.067(4) 0.128(5) 0.118(5) -0.015(4) -0.033(4) -0.001(4)
C26 0.083(4) 0.056(3) 0.174(6) -0.037(4) -0.039(4) 0.011(3)
C73 0.116(5) 0.105(5) 0.069(4) -0.016(4) -0.006(3) 0.003(4)
C25 0.077(6) 0.099(6) 0.314(14) -0.127(8) -0.063(7) 0.038(4)
C23 0.086(6) 0.334(14) 0.119(6) -0.060(8) 0.019(5) 0.018(7)

_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
P2 O2 1.479(3) . ?
P2 C41 1.791(4) . ?
P2 C51 1.795(4) . ?
P2 C3 1.832(4) . ?
P1 O1 1.482(3) . ?
P1 C11 1.798(4) . ?
P1 C21 1.801(4) . ?
P1 C1 1.818(4) . ?
O3 P3 1.485(3) . ?
P3 C71 1.799(4) . ?
P3 C81 1.803(4) . ?
P3 C6 1.821(4) . ?
C3 C2 1.322(4) . ?
C3 C4 1.478(5) . ?
C61 C66 1.373(5) . ?
C61 C62 1.377(5) . ?
C61 C4 1.494(5) . ?
C4 C5 1.318(5) . ?
C31 C32 1.381(5) . ?
C31 C36 1.384(5) . ?
C31 C1 1.492(5) . ?
C1 C2 1.315(5) . ?
C6 C5 1.316(5) . ?
C6 C91 1.509(5) . ?
C51 C52 1.375(5) . ?
C51 C56 1.379(5) . ?
C66 C65 1.390(5) . ?
C66 H66A 0.9300 . ?
C91 C92 1.375(5) . ?
C91 C96 1.386(5) . ?
C41 C46 1.382(5) . ?
C41 C42 1.389(5) . ?
C81 C86 1.364(5) . ?
C81 C82 1.390(6) . ?
C11 C12 1.374(5) . ?
C11 C16 1.388(5) . ?
C46 C45 1.380(6) . ?
C46 H46A 0.9300 . ?
C36 C35 1.393(6) . ?
C36 H36A 0.9300 . ?
C86 C85 1.390(6) . ?
C86 H86A 0.9300 . ?
C76 C71 1.384(5) . ?
C76 C75 1.385(6) . ?
C76 H76A 0.9300 . ?
C21 C22 1.354(6) . ?
C21 C26 1.369(6) . ?
C71 C72 1.388(6) . ?
C96 C95 1.393(6) . ?
C96 H96A 0.9300 . ?
C92 C93 1.379(6) . ?
C92 H92A 0.9300 . ?
C56 C55 1.374(5) . ?
C56 H56A 0.9300 . ?
C94 C95 1.362(7) . ?
C94 C93 1.384(7) . ?
C94 H94A 0.9300 . ?
C62 C63 1.376(6) . ?
C62 H62A 0.9300 . ?
C42 C43 1.384(6) . ?
C42 H42A 0.9300 . ?
C32 C33 1.375(6) . ?
C32 H32A 0.9300 . ?
C75 C74 1.374(6) . ?
C75 H75A 0.9300 . ?
C16 C15 1.384(6) . ?
C16 H16A 0.9300 . ?
C65 C64 1.359(6) . ?
C65 H65A 0.9300 . ?
C84 C83 1.347(7) . ?
C84 C85 1.363(7) . ?
C84 H84A 0.9300 . ?
C14 C13 1.358(6) . ?
C14 C15 1.370(6) . ?
C14 H14A 0.9300 . ?
C72 C73 1.390(6) . ?
C72 H72A 0.9300 . ?
C52 C53 1.393(6) . ?
C52 H52A 0.9300 . ?
C53 C54 1.360(6) . ?
C53 H53A 0.9300 . ?
C54 C55 1.371(6) . ?
C54 H54A 0.9300 . ?
C34 C35 1.357(6) . ?
C34 C33 1.357(6) . ?
C34 H34A 0.9300 . ?
C13 C12 1.391(6) . ?
C13 H13A 0.9300 . ?
C64 C63 1.365(6) . ?
C64 H64A 0.9300 . ?
C93 H93A 0.9300 . ?
C35 H35A 0.9300 . ?
C82 C83 1.379(6) . ?
C82 H82A 0.9300 . ?
C43 C44 1.366(7) . ?
C43 H43A 0.9300 . ?
C12 H12A 0.9300 . ?
C45 C44 1.375(6) . ?
C45 H45A 0.9300 . ?
C95 H95A 0.9300 . ?
C22 C23 1.374(8) . ?
C22 H22A 0.9300 . ?
C74 C73 1.370(7) . ?
C74 H74A 0.9300 . ?
C24 C25 1.329(13) . ?
C24 C23 1.360(13) . ?
C24 H24A 0.9300 . ?
C33 H33A 0.9300 . ?
C15 H15A 0.9300 . ?
C55 H55A 0.9300 . ?
C85 H85A 0.9300 . ?
C63 H63A 0.9300 . ?
C44 H44A 0.9300 . ?
C83 H83A 0.9300 . ?
C26 C25 1.397(8) . ?
C26 H26A 0.9300 . ?
C73 H73A 0.9300 . ?
C25 H25A 0.9300 . ?
C23 H23A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 P2 C41 112.47(17) . . ?
O2 P2 C51 112.27(17) . . ?
C41 P2 C51 108.78(18) . . ?
O2 P2 C3 111.47(16) . . ?
C41 P2 C3 106.64(17) . . ?
C51 P2 C3 104.77(16) . . ?
O1 P1 C11 112.32(19) . . ?
O1 P1 C21 113.3(2) . . ?
C11 P1 C21 105.35(18) . . ?
O1 P1 C1 114.21(17) . . ?
C11 P1 C1 107.29(18) . . ?
C21 P1 C1 103.57(19) . . ?
O3 P3 C71 112.16(19) . . ?
O3 P3 C81 112.60(18) . . ?
C71 P3 C81 106.39(19) . . ?
O3 P3 C6 113.38(17) . . ?
C71 P3 C6 105.80(18) . . ?
C81 P3 C6 105.93(19) . . ?
C2 C3 C4 123.5(3) . . ?
C2 C3 P2 116.3(3) . . ?
C4 C3 P2 120.1(3) . . ?
C66 C61 C62 118.2(4) . . ?
C66 C61 C4 121.5(4) . . ?
C62 C61 C4 120.2(4) . . ?
C5 C4 C3 123.2(3) . . ?
C5 C4 C61 115.6(3) . . ?
C3 C4 C61 121.3(3) . . ?
C32 C31 C36 117.7(4) . . ?
C32 C31 C1 120.3(4) . . ?
C36 C31 C1 122.1(4) . . ?
C2 C1 C31 120.8(4) . . ?
C2 C1 P1 119.3(3) . . ?
C31 C1 P1 119.8(3) . . ?
C1 C2 C3 172.5(4) . . ?
C5 C6 C91 120.7(4) . . ?
C5 C6 P3 117.1(3) . . ?
C91 C6 P3 122.2(3) . . ?
C52 C51 C56 118.8(4) . . ?
C52 C51 P2 124.6(3) . . ?
C56 C51 P2 116.6(3) . . ?
C61 C66 C65 120.7(4) . . ?
C61 C66 H66A 119.7 . . ?
C65 C66 H66A 119.7 . . ?
C92 C91 C96 118.7(4) . . ?
C92 C91 C6 119.4(4) . . ?
C96 C91 C6 121.7(4) . . ?
C6 C5 C4 170.1(4) . . ?
C46 C41 C42 118.2(4) . . ?
C46 C41 P2 124.0(3) . . ?
C42 C41 P2 117.7(3) . . ?
C86 C81 C82 118.4(4) . . ?
C86 C81 P3 123.4(4) . . ?
C82 C81 P3 118.2(4) . . ?
C12 C11 C16 118.8(4) . . ?
C12 C11 P1 117.6(3) . . ?
C16 C11 P1 123.5(3) . . ?
C45 C46 C41 121.5(4) . . ?
C45 C46 H46A 119.3 . . ?
C41 C46 H46A 119.3 . . ?
C31 C36 C35 120.1(5) . . ?
C31 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C81 C86 C85 120.6(5) . . ?
C81 C86 H86A 119.7 . . ?
C85 C86 H86A 119.7 . . ?
C71 C76 C75 120.7(4) . . ?
C71 C76 H76A 119.6 . . ?
C75 C76 H76A 119.6 . . ?
C22 C21 C26 119.0(5) . . ?
C22 C21 P1 122.8(4) . . ?
C26 C21 P1 118.1(4) . . ?
C76 C71 C72 118.5(4) . . ?
C76 C71 P3 123.2(3) . . ?
C72 C71 P3 118.3(4) . . ?
C91 C96 C95 119.7(5) . . ?
C91 C96 H96A 120.2 . . ?
C95 C96 H96A 120.2 . . ?
C91 C92 C93 121.5(4) . . ?
C91 C92 H92A 119.2 . . ?
C93 C92 H92A 119.2 . . ?
C55 C56 C51 121.4(4) . . ?
C55 C56 H56A 119.3 . . ?
C51 C56 H56A 119.3 . . ?
C95 C94 C93 119.6(5) . . ?
C95 C94 H94A 120.2 . . ?
C93 C94 H94A 120.2 . . ?
C63 C62 C61 120.8(4) . . ?
C63 C62 H62A 119.6 . . ?
C61 C62 H62A 119.6 . . ?
C43 C42 C41 120.2(5) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C33 C32 C31 121.8(4) . . ?
C33 C32 H32A 119.1 . . ?
C31 C32 H32A 119.1 . . ?
C74 C75 C76 119.8(5) . . ?
C74 C75 H75A 120.1 . . ?
C76 C75 H75A 120.1 . . ?
C15 C16 C11 120.4(5) . . ?
C15 C16 H16A 119.8 . . ?
C11 C16 H16A 119.8 . . ?
C64 C65 C66 120.4(5) . . ?
C64 C65 H65A 119.8 . . ?
C66 C65 H65A 119.8 . . ?
C83 C84 C85 120.0(5) . . ?
C83 C84 H84A 120.0 . . ?
C85 C84 H84A 120.0 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C71 C72 C73 120.7(5) . . ?
C71 C72 H72A 119.6 . . ?
C73 C72 H72A 119.6 . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C54 C53 C52 119.9(5) . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C53 C54 C55 120.8(5) . . ?
C53 C54 H54A 119.6 . . ?
C55 C54 H54A 119.6 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C65 C64 C63 119.3(5) . . ?
C65 C64 H64A 120.3 . . ?
C63 C64 H64A 120.3 . . ?
C92 C93 C94 119.5(5) . . ?
C92 C93 H93A 120.2 . . ?
C94 C93 H93A 120.2 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C83 C82 C81 120.1(5) . . ?
C83 C82 H82A 120.0 . . ?
C81 C82 H82A 120.0 . . ?
C44 C43 C42 120.4(5) . . ?
C44 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C44 C45 C46 119.4(5) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
C94 C95 C96 120.9(5) . . ?
C94 C95 H95A 119.5 . . ?
C96 C95 H95A 119.5 . . ?
C21 C22 C23 121.3(7) . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
C73 C74 C75 120.5(5) . . ?
C73 C74 H74A 119.7 . . ?
C75 C74 H74A 119.7 . . ?
C25 C24 C23 121.5(10) . . ?
C25 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C54 C55 C56 119.1(5) . . ?
C54 C55 H55A 120.4 . . ?
C56 C55 H55A 120.4 . . ?
C84 C85 C86 120.0(5) . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C64 C63 C62 120.6(5) . . ?
C64 C63 H63A 119.7 . . ?
C62 C63 H63A 119.7 . . ?
C43 C44 C45 120.2(5) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C84 C83 C82 120.8(6) . . ?
C84 C83 H83A 119.6 . . ?
C82 C83 H83A 119.6 . . ?
C21 C26 C25 119.7(7) . . ?
C21 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C74 C73 C72 119.6(5) . . ?
C74 C73 H73A 120.2 . . ?
C72 C73 H73A 120.2 . . ?
C24 C25 C26 119.6(9) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C24 C23 C22 118.8(9) . . ?
C24 C23 H23A 120.6 . . ?
C22 C23 H23A 120.6 . . ?

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
O2 P2 C3 C2 130.6(3) . . . . ?
C41 P2 C3 C2 -106.3(3) . . . . ?
C51 P2 C3 C2 8.9(3) . . . . ?
O2 P2 C3 C4 -46.1(3) . . . . ?
C41 P2 C3 C4 77.0(3) . . . . ?
C51 P2 C3 C4 -167.8(3) . . . . ?
C2 C3 C4 C5 -177.0(4) . . . . ?
P2 C3 C4 C5 -0.5(5) . . . . ?
C2 C3 C4 C61 3.5(5) . . . . ?
P2 C3 C4 C61 180.0(3) . . . . ?
C66 C61 C4 C5 115.4(4) . . . . ?
C62 C61 C4 C5 -61.5(5) . . . . ?
C66 C61 C4 C3 -65.0(5) . . . . ?
C62 C61 C4 C3 118.0(4) . . . . ?
C32 C31 C1 C2 -24.0(6) . . . . ?
C36 C31 C1 C2 155.3(4) . . . . ?
C32 C31 C1 P1 158.7(3) . . . . ?
C36 C31 C1 P1 -22.0(5) . . . . ?
O1 P1 C1 C2 -109.3(3) . . . . ?
C11 P1 C1 C2 15.9(4) . . . . ?
C21 P1 C1 C2 127.0(3) . . . . ?
O1 P1 C1 C31 68.1(3) . . . . ?
C11 P1 C1 C31 -166.7(3) . . . . ?
C21 P1 C1 C31 -55.6(3) . . . . ?
C31 C1 C2 C3 -56(3) . . . . ?
P1 C1 C2 C3 121(3) . . . . ?
C4 C3 C2 C1 149(3) . . . . ?
P2 C3 C2 C1 -27(3) . . . . ?
O3 P3 C6 C5 133.2(3) . . . . ?
C71 P3 C6 C5 9.8(4) . . . . ?
C81 P3 C6 C5 -102.9(3) . . . . ?
O3 P3 C6 C91 -45.3(3) . . . . ?
C71 P3 C6 C91 -168.6(3) . . . . ?
C81 P3 C6 C91 78.7(3) . . . . ?
O2 P2 C51 C52 136.4(4) . . . . ?
C41 P2 C51 C52 11.2(4) . . . . ?
C3 P2 C51 C52 -102.5(4) . . . . ?
O2 P2 C51 C56 -41.6(3) . . . . ?
C41 P2 C51 C56 -166.8(3) . . . . ?
C3 P2 C51 C56 79.5(3) . . . . ?
C62 C61 C66 C65 0.0(6) . . . . ?
C4 C61 C66 C65 -177.0(4) . . . . ?
C5 C6 C91 C92 26.5(6) . . . . ?
P3 C6 C91 C92 -155.1(3) . . . . ?
C5 C6 C91 C96 -149.3(4) . . . . ?
P3 C6 C91 C96 29.1(5) . . . . ?
C91 C6 C5 C4 113(2) . . . . ?
P3 C6 C5 C4 -66(2) . . . . ?
C3 C4 C5 C6 158(2) . . . . ?
C61 C4 C5 C6 -22(2) . . . . ?
O2 P2 C41 C46 156.2(3) . . . . ?
C51 P2 C41 C46 -78.8(4) . . . . ?
C3 P2 C41 C46 33.7(4) . . . . ?
O2 P2 C41 C42 -23.8(4) . . . . ?
C51 P2 C41 C42 101.3(3) . . . . ?
C3 P2 C41 C42 -146.2(3) . . . . ?
O3 P3 C81 C86 130.0(3) . . . . ?
C71 P3 C81 C86 -106.8(4) . . . . ?
C6 P3 C81 C86 5.5(4) . . . . ?
O3 P3 C81 C82 -50.2(4) . . . . ?
C71 P3 C81 C82 73.1(4) . . . . ?
C6 P3 C81 C82 -174.6(3) . . . . ?
O1 P1 C11 C12 -3.1(4) . . . . ?
C21 P1 C11 C12 120.7(3) . . . . ?
C1 P1 C11 C12 -129.4(3) . . . . ?
O1 P1 C11 C16 -179.1(3) . . . . ?
C21 P1 C11 C16 -55.3(4) . . . . ?
C1 P1 C11 C16 54.6(4) . . . . ?
C42 C41 C46 C45 -0.8(6) . . . . ?
P2 C41 C46 C45 179.3(3) . . . . ?
C32 C31 C36 C35 0.6(6) . . . . ?
C1 C31 C36 C35 -178.7(4) . . . . ?
C82 C81 C86 C85 1.4(6) . . . . ?
P3 C81 C86 C85 -178.8(3) . . . . ?
O1 P1 C21 C22 -156.6(4) . . . . ?
C11 P1 C21 C22 80.2(5) . . . . ?
C1 P1 C21 C22 -32.3(5) . . . . ?
O1 P1 C21 C26 26.0(4) . . . . ?
C11 P1 C21 C26 -97.1(4) . . . . ?
C1 P1 C21 C26 150.3(3) . . . . ?
C75 C76 C71 C72 0.8(6) . . . . ?
C75 C76 C71 P3 -179.5(3) . . . . ?
O3 P3 C71 C76 161.8(3) . . . . ?
C81 P3 C71 C76 38.3(4) . . . . ?
C6 P3 C71 C76 -74.1(4) . . . . ?
O3 P3 C71 C72 -18.4(4) . . . . ?
C81 P3 C71 C72 -142.0(3) . . . . ?
C6 P3 C71 C72 105.7(4) . . . . ?
C92 C91 C96 C95 -1.0(7) . . . . ?
C6 C91 C96 C95 174.8(4) . . . . ?
C96 C91 C92 C93 0.1(7) . . . . ?
C6 C91 C92 C93 -175.8(4) . . . . ?
C52 C51 C56 C55 0.8(6) . . . . ?
P2 C51 C56 C55 178.9(3) . . . . ?
C66 C61 C62 C63 1.5(7) . . . . ?
C4 C61 C62 C63 178.5(4) . . . . ?
C46 C41 C42 C43 -0.1(6) . . . . ?
P2 C41 C42 C43 179.8(3) . . . . ?
C36 C31 C32 C33 -0.5(7) . . . . ?
C1 C31 C32 C33 178.9(4) . . . . ?
C71 C76 C75 C74 -1.0(7) . . . . ?
C12 C11 C16 C15 0.3(6) . . . . ?
P1 C11 C16 C15 176.2(3) . . . . ?
C61 C66 C65 C64 -1.6(7) . . . . ?
C76 C71 C72 C73 -0.3(7) . . . . ?
P3 C71 C72 C73 179.9(4) . . . . ?
C56 C51 C52 C53 -0.6(7) . . . . ?
P2 C51 C52 C53 -178.5(4) . . . . ?
C51 C52 C53 C54 0.2(8) . . . . ?
C52 C53 C54 C55 0.0(8) . . . . ?
C15 C14 C13 C12 -0.5(8) . . . . ?
C66 C65 C64 C63 1.8(8) . . . . ?
C91 C92 C93 C94 0.9(7) . . . . ?
C95 C94 C93 C92 -1.0(8) . . . . ?
C33 C34 C35 C36 1.6(8) . . . . ?
C31 C36 C35 C34 -1.2(7) . . . . ?
C86 C81 C82 C83 -2.6(7) . . . . ?
P3 C81 C82 C83 177.5(4) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C16 C11 C12 C13 -1.9(6) . . . . ?
P1 C11 C12 C13 -178.0(3) . . . . ?
C14 C13 C12 C11 2.0(7) . . . . ?
C41 C46 C45 C44 1.5(7) . . . . ?
C93 C94 C95 C96 0.2(8) . . . . ?
C91 C96 C95 C94 0.9(8) . . . . ?
C26 C21 C22 C23 0.0(9) . . . . ?
P1 C21 C22 C23 -177.3(5) . . . . ?
C76 C75 C74 C73 0.9(8) . . . . ?
C35 C34 C33 C32 -1.4(8) . . . . ?
C31 C32 C33 C34 0.8(8) . . . . ?
C13 C14 C15 C16 -1.0(7) . . . . ?
C11 C16 C15 C14 1.2(7) . . . . ?
C53 C54 C55 C56 0.1(8) . . . . ?
C51 C56 C55 C54 -0.6(7) . . . . ?
C83 C84 C85 C86 -0.6(8) . . . . ?
C81 C86 C85 C84 0.3(7) . . . . ?
C65 C64 C63 C62 -0.3(8) . . . . ?
C61 C62 C63 C64 -1.4(8) . . . . ?
C42 C43 C44 C45 0.4(8) . . . . ?
C46 C45 C44 C43 -1.3(8) . . . . ?
C85 C84 C83 C82 -0.7(9) . . . . ?
C81 C82 C83 C84 2.4(8) . . . . ?
C22 C21 C26 C25 -1.7(8) . . . . ?
P1 C21 C26 C25 175.7(5) . . . . ?
C75 C74 C73 C72 -0.4(8) . . . . ?
C71 C72 C73 C74 0.1(8) . . . . ?
C23 C24 C25 C26 -2.9(17) . . . . ?
C21 C26 C25 C24 3.2(12) . . . . ?
C25 C24 C23 C22 1.2(17) . . . . ?
C21 C22 C23 C24 0.3(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.050

_publ_section_references         
;
Sheldrick G.M.(1996), SADABS, Absorption Correction Program, University of
Goeltingen, German
Siemens(1994), SAINT Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1996), SMART Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1994), SHELXTL^TM^ Version 5 Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
;