# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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#
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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_p2
_database_code_depnum_ccdc_archive 'CCDC 895067'
#TrackingRef 'p2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H74 P2 S6 Si6 V'
_chemical_formula_weight         1208.92

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'
Si Si 0.0817 0.0704 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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                   26.551(8)
_cell_length_b                   11.965(4)
_cell_length_c                   21.288(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.204(5)
_cell_angle_gamma                90.00
_cell_volume                     6556(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5847
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.07

_exptl_crystal_description       column
_exptl_crystal_colour            blue
_exptl_crystal_size_max          1.971
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2548
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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            48085
_diffrn_reflns_av_R_equivalents  0.1425
_diffrn_reflns_av_sigmaI/netI    0.1862
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.79
_diffrn_reflns_theta_max         28.32
_reflns_number_total             16135
_reflns_number_gt                7071
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.0556P)^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    fixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16135
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.929
_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
V1 V 0.24333(3) 0.86514(6) 0.00951(3) 0.02680(18) Uani 1 1 d . . .
S6 S 0.31329(4) 0.87751(10) 0.10859(5) 0.0387(3) Uani 1 1 d . . .
S5 S 0.32349(4) 0.85530(9) -0.03691(5) 0.0315(3) Uani 1 1 d . . .
S3 S 0.25770(4) 1.05481(9) -0.02159(5) 0.0311(3) Uani 1 1 d . . .
P2 P 0.23644(4) 0.68874(10) -0.05345(5) 0.0284(3) Uani 1 1 d . . .
P1 P 0.20791(4) 0.99098(10) 0.07420(5) 0.0301(3) Uani 1 1 d . . .
S1 S 0.19548(4) 0.73964(10) 0.06033(5) 0.0377(3) Uani 1 1 d . . .
S2 S 0.16818(4) 0.88610(9) -0.07792(5) 0.0365(3) Uani 1 1 d . . .
S4 S 0.36211(4) 0.60873(10) -0.04005(6) 0.0385(3) Uani 1 1 d . . .
Si3 Si 0.20306(5) 1.21818(11) -0.15036(6) 0.0424(3) Uani 1 1 d . . .
Si5 Si 0.37605(6) 0.94061(13) -0.16120(8) 0.0532(4) Uani 1 1 d . . .
Si6 Si 0.41864(5) 0.99406(14) 0.21299(7) 0.0567(4) Uani 1 1 d . . .
Si4 Si 0.40572(6) 0.37492(15) 0.02964(8) 0.0658(5) Uani 1 1 d . . .
Si2 Si 0.03822(6) 0.87071(14) -0.12927(9) 0.0682(5) Uani 1 1 d . . .
Si1 Si 0.10128(8) 0.60185(15) 0.10947(8) 0.0752(6) Uani 1 1 d . . .
C51 C 0.26183(15) 0.7205(4) -0.12382(18) 0.0291(10) Uani 1 1 d . . .
C50 C 0.26004(17) 1.0612(4) 0.13161(18) 0.0328(10) Uani 1 1 d . . .
C49 C 0.13810(15) 0.7566(4) -0.10021(17) 0.0286(10) Uani 1 1 d . . .
C48 C 0.30843(16) 1.0075(4) 0.14563(18) 0.0308(10) Uani 1 1 d . . .
C47 C 0.31756(16) 0.5262(4) -0.00893(19) 0.0326(10) Uani 1 1 d . . .
C46 C 0.16880(15) 0.6604(4) -0.09084(18) 0.0304(10) Uani 1 1 d . . .
C45 C 0.17622(17) 1.1979(4) -0.07706(19) 0.0337(10) Uani 1 1 d . . .
C44 C 0.08451(16) 0.7514(4) -0.1298(2) 0.0365(11) Uani 1 1 d . . .
C43 C 0.29999(15) 0.8024(4) -0.11721(18) 0.0306(10) Uani 1 1 d . . .
C42 C 0.06469(17) 0.6466(4) -0.1520(2) 0.0407(12) Uani 1 1 d . . .
H42A H 0.0296 0.6404 -0.1725 0.049 Uiso 1 1 calc R . .
C41 C 0.26518(16) 0.5586(3) -0.01653(19) 0.0309(10) Uani 1 1 d . . .
C40 C 0.36536(16) 0.7367(4) 0.0026(2) 0.0388(11) Uani 1 1 d . . .
H40A H 0.4012 0.7620 0.0126 0.047 Uiso 1 1 calc R . .
H40B H 0.3568 0.7213 0.0436 0.047 Uiso 1 1 calc R . .
C39 C 0.23346(17) 0.4904(4) 0.0108(2) 0.0396(11) Uani 1 1 d . . .
H39A H 0.1994 0.5119 0.0086 0.048 Uiso 1 1 calc R . .
C38 C 0.14734(17) 0.5580(4) -0.1140(2) 0.0376(11) Uani 1 1 d . . .
H38A H 0.1679 0.4941 -0.1087 0.045 Uiso 1 1 calc R . .
C37 C 0.15788(16) 0.8105(4) 0.10561(18) 0.0337(11) Uani 1 1 d . . .
C36 C 0.12745(18) 1.1538(4) 0.0253(2) 0.0431(12) Uani 1 1 d . . .
H36A H 0.1111 1.1383 0.0582 0.052 Uiso 1 1 calc R . .
C35 C 0.16608(16) 0.9241(4) 0.11771(19) 0.0364(11) Uani 1 1 d . . .
C34 C 0.32039(17) 0.8397(4) -0.1685(2) 0.0376(11) Uani 1 1 d . . .
C33 C 0.12186(18) 0.7502(4) 0.1314(2) 0.0456(13) Uani 1 1 d . . .
C32 C 0.29818(18) 0.7898(4) -0.2281(2) 0.0483(13) Uani 1 1 d . . .
H32A H 0.3096 0.8122 -0.2641 0.058 Uiso 1 1 calc R . .
C31 C 0.19774(16) 1.1248(4) -0.02652(19) 0.0317(10) Uani 1 1 d . . .
C30 C 0.24225(17) 0.6728(4) -0.1839(2) 0.0422(12) Uani 1 1 d . . .
H30A H 0.2172 0.6169 -0.1894 0.051 Uiso 1 1 calc R . .
C29 C 0.17346(16) 1.1004(4) 0.02362(19) 0.0332(11) Uani 1 1 d . . .
C28 C 0.14268(18) 0.9777(4) 0.1612(2) 0.0472(13) Uani 1 1 d . . .
H28A H 0.1488 1.0532 0.1703 0.057 Uiso 1 1 calc R . .
C27 C 0.25308(18) 1.1628(4) 0.1597(2) 0.0403(12) Uani 1 1 d . . .
H27A H 0.2206 1.1968 0.1507 0.048 Uiso 1 1 calc R . .
C26 C 0.1103(2) 0.9181(5) 0.1908(2) 0.0590(15) Uani 1 1 d . . .
H26A H 0.0961 0.9521 0.2217 0.071 Uiso 1 1 calc R . .
C25 C 0.25198(19) 0.3925(4) 0.0409(2) 0.0452(12) Uani 1 1 d . . .
H25A H 0.2305 0.3478 0.0590 0.054 Uiso 1 1 calc R . .
C24 C 0.35143(18) 1.0574(4) 0.1879(2) 0.0428(12) Uani 1 1 d . . .
C23 C 0.33703(18) 0.4253(4) 0.0211(2) 0.0426(12) Uani 1 1 d . . .
C22 C 0.30264(19) 0.3599(4) 0.0445(2) 0.0464(12) Uani 1 1 d . . .
H22A H 0.3140 0.2913 0.0633 0.056 Uiso 1 1 calc R . .
C21 C 0.09525(17) 0.5518(4) -0.1448(2) 0.0380(11) Uani 1 1 d . . .
H21A H 0.0807 0.4836 -0.1606 0.046 Uiso 1 1 calc R . .
C20 C 0.10633(18) 1.2297(4) -0.0220(2) 0.0527(14) Uani 1 1 d . . .
H20A H 0.0762 1.2678 -0.0204 0.063 Uiso 1 1 calc R . .
C19 C 0.0524(3) 0.9983(5) -0.1714(3) 0.107(3) Uani 1 1 d . . .
H19A H 0.0862 1.0259 -0.1501 0.160 Uiso 1 1 calc R . .
H19B H 0.0268 1.0544 -0.1701 0.160 Uiso 1 1 calc R . .
H19C H 0.0515 0.9806 -0.2156 0.160 Uiso 1 1 calc R . .
C18 C 0.0994(2) 0.8090(5) 0.1742(2) 0.0612(16) Uani 1 1 d . . .
H18A H 0.0757 0.7718 0.1924 0.073 Uiso 1 1 calc R . .
C17 C 0.12971(18) 1.2500(4) -0.0723(2) 0.0467(13) Uani 1 1 d . . .
H17A H 0.1140 1.3003 -0.1045 0.056 Uiso 1 1 calc R . .
C16 C 0.26046(18) 0.7096(5) -0.2360(2) 0.0538(14) Uani 1 1 d . . .
H16A H 0.2469 0.6793 -0.2769 0.065 Uiso 1 1 calc R . .
C15 C 0.43569(19) 0.8749(5) -0.1092(3) 0.0797(19) Uani 1 1 d . . .
H15A H 0.4645 0.9252 -0.1048 0.120 Uiso 1 1 calc R . .
H15B H 0.4430 0.8066 -0.1289 0.120 Uiso 1 1 calc R . .
H15C H 0.4302 0.8591 -0.0672 0.120 Uiso 1 1 calc R . .
C14 C 0.1530(2) 1.2906(5) -0.2143(2) 0.0720(17) Uani 1 1 d . . .
H14A H 0.1451 1.3619 -0.1983 0.108 Uiso 1 1 calc R . .
H14B H 0.1220 1.2459 -0.2253 0.108 Uiso 1 1 calc R . .
H14C H 0.1660 1.3013 -0.2521 0.108 Uiso 1 1 calc R . .
C13 C 0.2151(2) 1.0826(4) -0.1866(2) 0.0563(14) Uani 1 1 d . . .
H13A H 0.2410 1.0415 -0.1560 0.084 Uiso 1 1 calc R . .
H13B H 0.2270 1.0961 -0.2251 0.084 Uiso 1 1 calc R . .
H13C H 0.1834 1.0402 -0.1976 0.084 Uiso 1 1 calc R . .
C12 C 0.3427(2) 1.1597(4) 0.2154(2) 0.0520(14) Uani 1 1 d . . .
H12A H 0.3704 1.1936 0.2445 0.062 Uiso 1 1 calc R . .
C11 C 0.3862(2) 0.9664(5) -0.2437(3) 0.089(2) Uani 1 1 d . . .
H11A H 0.4145 1.0177 -0.2407 0.133 Uiso 1 1 calc R . .
H11B H 0.3551 0.9978 -0.2710 0.133 Uiso 1 1 calc R . .
H11C H 0.3940 0.8972 -0.2620 0.133 Uiso 1 1 calc R . .
C10 C 0.0764(2) 0.5836(5) 0.0213(3) 0.085(2) Uani 1 1 d . . .
H10A H 0.1036 0.5993 0.0000 0.128 Uiso 1 1 calc R . .
H10B H 0.0479 0.6340 0.0057 0.128 Uiso 1 1 calc R . .
H10C H 0.0647 0.5081 0.0122 0.128 Uiso 1 1 calc R . .
C9 C 0.4179(2) 0.8778(6) 0.2700(3) 0.102(2) Uani 1 1 d . . .
H9A H 0.4519 0.8453 0.2831 0.153 Uiso 1 1 calc R . .
H9B H 0.3934 0.8221 0.2491 0.153 Uiso 1 1 calc R . .
H9C H 0.4078 0.9057 0.3074 0.153 Uiso 1 1 calc R . .
C8 C 0.2952(2) 1.2127(4) 0.2015(2) 0.0523(14) Uani 1 1 d . . .
H8A H 0.2915 1.2816 0.2201 0.063 Uiso 1 1 calc R . .
C7 C 0.2626(2) 1.3057(4) -0.1299(2) 0.0594(15) Uani 1 1 d . . .
H7A H 0.2887 1.2690 -0.0972 0.089 Uiso 1 1 calc R . .
H7B H 0.2546 1.3769 -0.1140 0.089 Uiso 1 1 calc R . .
H7C H 0.2753 1.3165 -0.1679 0.089 Uiso 1 1 calc R . .
C5 C 0.1560(3) 0.5046(6) 0.1412(3) 0.130(3) Uani 1 1 d . . .
H5A H 0.1842 0.5217 0.1220 0.194 Uiso 1 1 calc R . .
H5B H 0.1447 0.4291 0.1308 0.194 Uiso 1 1 calc R . .
H5C H 0.1674 0.5125 0.1874 0.194 Uiso 1 1 calc R . .
C4 C 0.4647(2) 1.1024(5) 0.2553(3) 0.090(2) Uani 1 1 d . . .
H4A H 0.4990 1.0711 0.2683 0.135 Uiso 1 1 calc R . .
H4B H 0.4542 1.1280 0.2928 0.135 Uiso 1 1 calc R . .
H4C H 0.4649 1.1642 0.2265 0.135 Uiso 1 1 calc R . .
C3 C 0.0458(4) 0.5680(7) 0.1469(4) 0.180(5) Uani 1 1 d . . .
H3A H 0.0346 0.4926 0.1363 0.270 Uiso 1 1 calc R . .
H3B H 0.0175 0.6184 0.1304 0.270 Uiso 1 1 calc R . .
H3C H 0.0571 0.5758 0.1931 0.270 Uiso 1 1 calc R . .
C2 C -0.0279(2) 0.8181(7) -0.1709(5) 0.181(5) Uani 1 1 d . . .
H2A H -0.0356 0.7524 -0.1491 0.272 Uiso 1 1 calc R . .
H2B H -0.0288 0.8001 -0.2151 0.272 Uiso 1 1 calc R . .
H2C H -0.0533 0.8747 -0.1699 0.272 Uiso 1 1 calc R . .
C1 C 0.4237(2) 0.3661(5) -0.0488(3) 0.090(2) Uani 1 1 d . . .
H1A H 0.4234 0.4396 -0.0671 0.135 Uiso 1 1 calc R . .
H1B H 0.3993 0.3194 -0.0780 0.135 Uiso 1 1 calc R . .
H1C H 0.4579 0.3348 -0.0422 0.135 Uiso 1 1 calc R . .
C54 C 0.4435(2) 0.9438(5) 0.1432(3) 0.0814(19) Uani 1 1 d . . .
H54A H 0.4776 0.9128 0.1590 0.122 Uiso 1 1 calc R . .
H54B H 0.4451 1.0053 0.1147 0.122 Uiso 1 1 calc R . .
H54C H 0.4206 0.8874 0.1199 0.122 Uiso 1 1 calc R . .
C53 C 0.3648(2) 1.0779(4) -0.1276(3) 0.086(2) Uani 1 1 d . . .
H53A H 0.3946 1.1249 -0.1250 0.129 Uiso 1 1 calc R . .
H53B H 0.3592 1.0681 -0.0850 0.129 Uiso 1 1 calc R . .
H53C H 0.3347 1.1123 -0.1552 0.129 Uiso 1 1 calc R . .
C52 C 0.4091(2) 0.2299(6) 0.0626(4) 0.130(3) Uani 1 1 d . . .
H52A H 0.3852 0.1829 0.0329 0.195 Uiso 1 1 calc R . .
H52B H 0.4000 0.2307 0.1036 0.195 Uiso 1 1 calc R . .
H52C H 0.4437 0.2015 0.0684 0.195 Uiso 1 1 calc R . .
C55 C 0.0396(3) 0.9055(6) -0.0436(4) 0.113(3) Uani 1 1 d . . .
H55A H 0.0318 0.8397 -0.0219 0.169 Uiso 1 1 calc R . .
H55B H 0.0142 0.9621 -0.0426 0.169 Uiso 1 1 calc R . .
H55C H 0.0735 0.9325 -0.0221 0.169 Uiso 1 1 calc R . .
C56 C 0.4523(2) 0.4649(7) 0.0869(3) 0.122(3) Uani 1 1 d . . .
H56A H 0.4502 0.5399 0.0704 0.182 Uiso 1 1 calc R . .
H56B H 0.4869 0.4368 0.0918 0.182 Uiso 1 1 calc R . .
H56C H 0.4438 0.4648 0.1282 0.182 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
V1 0.0294(4) 0.0291(4) 0.0221(4) 0.0003(3) 0.0067(3) 0.0001(3)
S6 0.0375(7) 0.0424(7) 0.0313(6) -0.0020(5) -0.0011(5) 0.0047(6)
S5 0.0295(6) 0.0305(6) 0.0353(6) -0.0036(5) 0.0092(5) -0.0029(5)
S3 0.0352(6) 0.0308(6) 0.0279(6) 0.0018(5) 0.0090(5) 0.0019(5)
P2 0.0262(6) 0.0294(6) 0.0292(6) -0.0006(5) 0.0062(5) -0.0007(5)
P1 0.0336(6) 0.0352(7) 0.0223(5) -0.0006(5) 0.0082(5) 0.0019(6)
S1 0.0469(7) 0.0364(7) 0.0341(6) -0.0002(5) 0.0181(5) -0.0052(6)
S2 0.0348(7) 0.0319(7) 0.0371(6) 0.0012(5) -0.0023(5) 0.0001(5)
S4 0.0347(7) 0.0333(7) 0.0491(7) -0.0009(6) 0.0132(5) 0.0027(5)
Si3 0.0573(9) 0.0384(8) 0.0295(7) 0.0056(6) 0.0072(6) 0.0027(7)
Si5 0.0526(9) 0.0477(9) 0.0706(10) 0.0046(8) 0.0370(8) -0.0030(8)
Si6 0.0419(9) 0.0627(11) 0.0562(9) 0.0117(8) -0.0058(7) -0.0121(8)
Si4 0.0423(9) 0.0666(11) 0.0849(12) 0.0280(10) 0.0086(8) 0.0174(9)
Si2 0.0368(9) 0.0555(11) 0.1010(13) -0.0113(10) -0.0048(8) 0.0119(8)
Si1 0.1064(15) 0.0732(13) 0.0584(10) 0.0030(9) 0.0440(10) -0.0362(11)
C51 0.029(2) 0.033(3) 0.027(2) -0.0036(19) 0.0084(18) 0.000(2)
C50 0.043(3) 0.037(3) 0.022(2) -0.002(2) 0.013(2) -0.001(2)
C49 0.029(2) 0.035(3) 0.021(2) -0.0008(19) 0.0051(18) -0.003(2)
C48 0.036(3) 0.038(3) 0.019(2) 0.0000(19) 0.0077(19) -0.003(2)
C47 0.031(3) 0.035(3) 0.030(2) -0.004(2) 0.0042(19) -0.002(2)
C46 0.029(2) 0.037(3) 0.026(2) -0.0020(19) 0.0083(19) -0.003(2)
C45 0.043(3) 0.026(2) 0.030(2) 0.001(2) 0.004(2) 0.001(2)
C44 0.029(3) 0.044(3) 0.034(2) -0.001(2) 0.003(2) -0.004(2)
C43 0.030(2) 0.035(3) 0.026(2) -0.001(2) 0.0066(18) 0.002(2)
C42 0.025(3) 0.058(3) 0.037(3) -0.001(2) 0.003(2) -0.006(2)
C41 0.034(3) 0.027(2) 0.030(2) -0.005(2) 0.004(2) 0.000(2)
C40 0.029(2) 0.036(3) 0.049(3) -0.009(2) 0.003(2) 0.000(2)
C39 0.040(3) 0.037(3) 0.042(3) 0.001(2) 0.009(2) 0.001(2)
C38 0.034(3) 0.039(3) 0.041(3) -0.006(2) 0.012(2) -0.003(2)
C37 0.037(3) 0.045(3) 0.019(2) 0.002(2) 0.0049(19) 0.003(2)
C36 0.049(3) 0.045(3) 0.040(3) 0.004(2) 0.019(2) 0.016(3)
C35 0.039(3) 0.050(3) 0.023(2) 0.004(2) 0.012(2) 0.000(2)
C34 0.039(3) 0.037(3) 0.041(3) 0.002(2) 0.017(2) 0.009(2)
C33 0.053(3) 0.059(4) 0.030(2) 0.003(2) 0.019(2) -0.013(3)
C32 0.048(3) 0.065(4) 0.038(3) 0.004(3) 0.022(2) 0.002(3)
C31 0.039(3) 0.029(3) 0.024(2) -0.0039(19) 0.0020(19) 0.000(2)
C30 0.037(3) 0.050(3) 0.040(3) -0.010(2) 0.010(2) -0.005(2)
C29 0.039(3) 0.032(3) 0.028(2) 0.001(2) 0.007(2) 0.003(2)
C28 0.058(3) 0.054(3) 0.033(3) 0.001(2) 0.017(2) 0.003(3)
C27 0.051(3) 0.040(3) 0.033(2) -0.004(2) 0.016(2) -0.001(2)
C26 0.068(4) 0.081(5) 0.038(3) -0.001(3) 0.032(3) 0.002(3)
C25 0.050(3) 0.039(3) 0.047(3) 0.011(2) 0.013(2) 0.001(3)
C24 0.049(3) 0.051(3) 0.028(2) 0.001(2) 0.009(2) -0.011(3)
C23 0.044(3) 0.035(3) 0.047(3) 0.005(2) 0.006(2) 0.002(2)
C22 0.051(3) 0.034(3) 0.052(3) 0.010(2) 0.006(2) 0.005(3)
C21 0.034(3) 0.038(3) 0.040(3) -0.004(2) 0.006(2) -0.007(2)
C20 0.045(3) 0.053(3) 0.062(3) 0.003(3) 0.016(3) 0.019(3)
C19 0.135(6) 0.066(5) 0.091(5) 0.012(4) -0.027(4) 0.028(4)
C18 0.069(4) 0.078(5) 0.047(3) 0.007(3) 0.034(3) -0.015(3)
C17 0.050(3) 0.041(3) 0.045(3) 0.013(2) 0.004(2) 0.018(3)
C16 0.047(3) 0.079(4) 0.034(3) -0.012(3) 0.010(2) -0.003(3)
C15 0.043(3) 0.090(5) 0.106(5) 0.006(4) 0.019(3) -0.012(3)
C14 0.089(4) 0.081(5) 0.043(3) 0.018(3) 0.011(3) 0.027(4)
C13 0.084(4) 0.052(3) 0.034(3) -0.007(2) 0.018(3) -0.006(3)
C12 0.059(4) 0.058(4) 0.035(3) -0.011(3) 0.004(2) -0.021(3)
C11 0.105(5) 0.091(5) 0.086(5) 0.017(4) 0.055(4) -0.019(4)
C10 0.092(5) 0.092(5) 0.075(4) -0.018(4) 0.026(4) -0.049(4)
C9 0.079(5) 0.104(6) 0.109(6) 0.051(5) -0.004(4) -0.017(4)
C8 0.066(4) 0.045(3) 0.045(3) -0.018(3) 0.013(3) -0.008(3)
C7 0.079(4) 0.053(4) 0.054(3) -0.009(3) 0.029(3) -0.011(3)
C5 0.218(9) 0.090(6) 0.085(5) 0.043(5) 0.045(6) 0.014(6)
C4 0.060(4) 0.102(5) 0.091(5) 0.004(4) -0.012(3) -0.027(4)
C3 0.253(11) 0.158(9) 0.196(9) -0.059(7) 0.180(9) -0.136(8)
C2 0.040(4) 0.101(7) 0.353(14) -0.053(8) -0.049(6) 0.024(4)
C1 0.086(5) 0.064(4) 0.137(6) 0.000(4) 0.059(4) 0.019(4)
C54 0.056(4) 0.085(5) 0.105(5) -0.007(4) 0.022(4) -0.008(4)
C53 0.101(5) 0.044(4) 0.134(6) -0.002(4) 0.072(5) -0.006(3)
C52 0.078(5) 0.109(6) 0.211(9) 0.101(6) 0.052(5) 0.054(5)
C55 0.129(6) 0.093(6) 0.144(7) -0.030(5) 0.087(6) 0.016(5)
C56 0.066(5) 0.173(9) 0.103(6) 0.013(5) -0.023(4) -0.004(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
V1 P1 2.3841(13) . ?
V1 S2 2.3844(14) . ?
V1 S1 2.3903(13) . ?
V1 S3 2.4204(14) . ?
V1 S6 2.4493(14) . ?
V1 P2 2.4827(14) . ?
V1 S5 2.5598(14) . ?
S6 C48 1.762(4) . ?
S5 C43 1.786(4) . ?
S5 C40 1.871(4) . ?
S3 C31 1.779(4) . ?
P2 C46 1.809(4) . ?
P2 C41 1.825(4) . ?
P2 C51 1.827(4) . ?
P1 C29 1.796(4) . ?
P1 C35 1.799(4) . ?
P1 C50 1.813(4) . ?
S1 C37 1.766(4) . ?
S2 C49 1.754(4) . ?
S4 C40 1.771(4) . ?
S4 C47 1.788(4) . ?
Si3 C7 1.857(5) . ?
Si3 C13 1.858(5) . ?
Si3 C14 1.866(5) . ?
Si3 C45 1.884(4) . ?
Si5 C53 1.846(5) . ?
Si5 C11 1.867(5) . ?
Si5 C15 1.869(6) . ?
Si5 C34 1.885(5) . ?
Si6 C9 1.850(6) . ?
Si6 C4 1.857(6) . ?
Si6 C54 1.868(6) . ?
Si6 C24 1.891(5) . ?
Si4 C1 1.850(6) . ?
Si4 C56 1.853(7) . ?
Si4 C52 1.866(6) . ?
Si4 C23 1.887(5) . ?
Si2 C19 1.855(7) . ?
Si2 C55 1.863(7) . ?
Si2 C2 1.871(7) . ?
Si2 C44 1.885(5) . ?
Si1 C10 1.844(6) . ?
Si1 C5 1.855(7) . ?
Si1 C33 1.882(5) . ?
Si1 C3 1.883(6) . ?
C51 C30 1.381(5) . ?
C51 C43 1.391(5) . ?
C50 C27 1.388(6) . ?
C50 C48 1.402(6) . ?
C49 C46 1.396(6) . ?
C49 C44 1.409(5) . ?
C48 C24 1.402(6) . ?
C47 C23 1.404(6) . ?
C47 C41 1.414(5) . ?
C46 C38 1.390(6) . ?
C45 C31 1.396(6) . ?
C45 C17 1.409(6) . ?
C44 C42 1.397(6) . ?
C43 C34 1.406(5) . ?
C42 C21 1.381(6) . ?
C41 C39 1.398(6) . ?
C39 C25 1.367(6) . ?
C38 C21 1.380(6) . ?
C37 C35 1.390(6) . ?
C37 C33 1.412(6) . ?
C36 C20 1.370(6) . ?
C36 C29 1.387(6) . ?
C35 C28 1.392(6) . ?
C34 C32 1.394(6) . ?
C33 C18 1.395(6) . ?
C32 C16 1.368(6) . ?
C31 C29 1.406(5) . ?
C30 C16 1.385(6) . ?
C28 C26 1.380(6) . ?
C27 C8 1.382(6) . ?
C26 C18 1.365(7) . ?
C25 C22 1.385(6) . ?
C24 C12 1.401(7) . ?
C23 C22 1.384(6) . ?
C20 C17 1.384(6) . ?
C12 C8 1.377(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 V1 S2 90.64(5) . . ?
P1 V1 S1 78.85(5) . . ?
S2 V1 S1 89.05(5) . . ?
P1 V1 S3 71.14(4) . . ?
S2 V1 S3 81.13(4) . . ?
S1 V1 S3 148.19(5) . . ?
P1 V1 S6 77.74(5) . . ?
S2 V1 S6 168.07(5) . . ?
S1 V1 S6 91.33(5) . . ?
S3 V1 S6 92.39(5) . . ?
P1 V1 P2 149.49(5) . . ?
S2 V1 P2 74.42(4) . . ?
S1 V1 P2 74.54(4) . . ?
S3 V1 P2 130.18(5) . . ?
S6 V1 P2 117.14(5) . . ?
P1 V1 S5 137.33(5) . . ?
S2 V1 S5 108.62(5) . . ?
S1 V1 S5 136.92(5) . . ?
S3 V1 S5 74.68(4) . . ?
S6 V1 S5 78.96(5) . . ?
P2 V1 S5 73.18(4) . . ?
C48 S6 V1 108.38(14) . . ?
C43 S5 C40 101.02(19) . . ?
C43 S5 V1 104.92(14) . . ?
C40 S5 V1 108.65(15) . . ?
C31 S3 V1 104.98(15) . . ?
C46 P2 C41 107.13(19) . . ?
C46 P2 C51 101.79(18) . . ?
C41 P2 C51 109.35(19) . . ?
C46 P2 V1 109.29(14) . . ?
C41 P2 V1 121.69(13) . . ?
C51 P2 V1 105.82(14) . . ?
C29 P1 C35 110.2(2) . . ?
C29 P1 C50 105.0(2) . . ?
C35 P1 C50 108.95(19) . . ?
C29 P1 V1 109.21(14) . . ?
C35 P1 V1 113.41(16) . . ?
C50 P1 V1 109.77(14) . . ?
C37 S1 V1 112.33(16) . . ?
C49 S2 V1 110.89(14) . . ?
C40 S4 C47 103.9(2) . . ?
C7 Si3 C13 111.5(2) . . ?
C7 Si3 C14 108.8(3) . . ?
C13 Si3 C14 105.5(2) . . ?
C7 Si3 C45 110.6(2) . . ?
C13 Si3 C45 111.7(2) . . ?
C14 Si3 C45 108.5(2) . . ?
C53 Si5 C11 107.0(3) . . ?
C53 Si5 C15 109.8(3) . . ?
C11 Si5 C15 109.3(3) . . ?
C53 Si5 C34 113.8(2) . . ?
C11 Si5 C34 108.6(2) . . ?
C15 Si5 C34 108.2(2) . . ?
C9 Si6 C4 108.6(3) . . ?
C9 Si6 C54 110.1(3) . . ?
C4 Si6 C54 106.9(3) . . ?
C9 Si6 C24 108.9(3) . . ?
C4 Si6 C24 108.7(3) . . ?
C54 Si6 C24 113.4(2) . . ?
C1 Si4 C56 110.4(3) . . ?
C1 Si4 C52 106.7(3) . . ?
C56 Si4 C52 109.3(4) . . ?
C1 Si4 C23 112.9(2) . . ?
C56 Si4 C23 110.5(3) . . ?
C52 Si4 C23 106.8(2) . . ?
C19 Si2 C55 109.4(3) . . ?
C19 Si2 C2 109.0(4) . . ?
C55 Si2 C2 109.2(4) . . ?
C19 Si2 C44 114.2(3) . . ?
C55 Si2 C44 108.6(3) . . ?
C2 Si2 C44 106.2(3) . . ?
C10 Si1 C5 110.5(3) . . ?
C10 Si1 C33 111.9(2) . . ?
C5 Si1 C33 110.4(3) . . ?
C10 Si1 C3 106.5(4) . . ?
C5 Si1 C3 109.5(4) . . ?
C33 Si1 C3 107.9(3) . . ?
C30 C51 C43 118.9(4) . . ?
C30 C51 P2 122.9(3) . . ?
C43 C51 P2 118.0(3) . . ?
C27 C50 C48 121.5(4) . . ?
C27 C50 P1 122.5(3) . . ?
C48 C50 P1 116.0(3) . . ?
C46 C49 C44 121.2(4) . . ?
C46 C49 S2 118.6(3) . . ?
C44 C49 S2 120.2(3) . . ?
C50 C48 C24 120.0(4) . . ?
C50 C48 S6 118.3(3) . . ?
C24 C48 S6 121.7(3) . . ?
C23 C47 C41 121.9(4) . . ?
C23 C47 S4 116.1(3) . . ?
C41 C47 S4 121.9(3) . . ?
C38 C46 C49 120.1(4) . . ?
C38 C46 P2 126.7(3) . . ?
C49 C46 P2 113.0(3) . . ?
C31 C45 C17 115.0(4) . . ?
C31 C45 Si3 123.6(3) . . ?
C17 C45 Si3 121.2(3) . . ?
C42 C44 C49 116.5(4) . . ?
C42 C44 Si2 119.3(3) . . ?
C49 C44 Si2 123.5(3) . . ?
C51 C43 C34 123.7(4) . . ?
C51 C43 S5 114.9(3) . . ?
C34 C43 S5 121.4(3) . . ?
C21 C42 C44 122.5(4) . . ?
C39 C41 C47 118.0(4) . . ?
C39 C41 P2 116.5(3) . . ?
C47 C41 P2 125.3(3) . . ?
S4 C40 S5 118.4(2) . . ?
C25 C39 C41 120.7(4) . . ?
C21 C38 C46 119.5(4) . . ?
C35 C37 C33 121.2(4) . . ?
C35 C37 S1 119.1(3) . . ?
C33 C37 S1 119.6(4) . . ?
C20 C36 C29 119.4(4) . . ?
C37 C35 C28 119.9(4) . . ?
C37 C35 P1 115.3(3) . . ?
C28 C35 P1 124.8(4) . . ?
C32 C34 C43 114.4(4) . . ?
C32 C34 Si5 119.8(3) . . ?
C43 C34 Si5 125.7(3) . . ?
C18 C33 C37 115.7(5) . . ?
C18 C33 Si1 119.6(4) . . ?
C37 C33 Si1 124.7(3) . . ?
C16 C32 C34 123.1(4) . . ?
C45 C31 C29 122.5(4) . . ?
C45 C31 S3 122.1(3) . . ?
C29 C31 S3 115.3(3) . . ?
C51 C30 C16 119.0(4) . . ?
C36 C29 C31 119.6(4) . . ?
C36 C29 P1 130.0(3) . . ?
C31 C29 P1 110.2(3) . . ?
C26 C28 C35 119.7(5) . . ?
C8 C27 C50 118.9(4) . . ?
C18 C26 C28 119.5(5) . . ?
C39 C25 C22 120.0(5) . . ?
C12 C24 C48 116.7(4) . . ?
C12 C24 Si6 118.3(4) . . ?
C48 C24 Si6 125.0(4) . . ?
C22 C23 C47 116.7(4) . . ?
C22 C23 Si4 119.4(3) . . ?
C47 C23 Si4 123.9(4) . . ?
C23 C22 C25 122.5(4) . . ?
C38 C21 C42 120.1(4) . . ?
C36 C20 C17 120.3(4) . . ?
C26 C18 C33 123.7(5) . . ?
C20 C17 C45 123.0(4) . . ?
C32 C16 C30 120.9(4) . . ?
C8 C12 C24 123.3(5) . . ?
C12 C8 C27 119.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.084




data_ic15446
_database_code_depnum_ccdc_archive 'CCDC 895276'
#TrackingRef 'ic15446.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79.93 H98.07 O0.56 P3 S6 Si6 V'
_chemical_formula_weight         1572.52

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'
Si Si 0.0817 0.0704 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.2824(2)
_cell_length_b                   16.9608(3)
_cell_length_c                   20.7372(3)
_cell_angle_alpha                80.6212(11)
_cell_angle_beta                 86.5684(12)
_cell_angle_gamma                70.7773(7)
_cell_volume                     4352.15(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    67094
_cell_measurement_theta_min      1.29
_cell_measurement_theta_max      27.50

_exptl_crystal_description       rod
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67094
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         27.50
_reflns_number_total             19900
_reflns_number_gt                13331
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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.
The s.o.f. of the disordered methyl groups (C25, C26, C27, C25', C26' and
C27') are refined. The fine results, the s.o.f. of C25, C26 and C27 are
0.686(11), while the atoms of C25', C26' and C27' are 0.314(11). The
disordered solvents of MeOH and THF have large Ueq. So the Ueq. of the
solvents are fiexed to 0.10 and refined its occupancies. The final L.S.
got the s.o.f. of THF equals to 0.455(3) and MeOH equals to 0.103(5).
The distance restrains (DFIX) were used for disordered methyl groups (C25,
C26, C27, C25', C26' and C27') and disordered solvents. The structure
restrain (DELU) was applied for the C70-C71.
;

_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^)+(0.0838P)^2^+1.5046P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19900
_refine_ls_number_parameters     880
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V V 0.38762(4) 0.33199(3) 0.26818(2) 0.02738(12) Uani 1 1 d . . .
S1 S 0.30765(7) 0.33781(5) 0.37527(4) 0.03389(18) Uani 1 1 d . . .
S2 S 0.54600(6) 0.20948(5) 0.28828(4) 0.03096(17) Uani 1 1 d . . .
S3 S 0.29799(8) 0.22815(7) 0.11791(4) 0.0507(2) Uani 1 1 d . A .
H3 H 0.311(3) 0.286(3) 0.1519(19) 0.076 Uiso 1 1 d . . .
S4 S 0.49335(6) 0.41081(5) 0.29751(4) 0.03343(18) Uani 1 1 d . . .
S5 S 0.22819(6) 0.41850(5) 0.21427(4) 0.03830(19) Uani 1 1 d . . .
S6 S 0.63195(7) 0.21327(5) 0.11803(4) 0.0425(2) Uani 1 1 d . . .
H6 H 0.596(3) 0.229(2) 0.1706(18) 0.064 Uiso 1 1 d . . .
P1 P 0.32176(6) 0.21161(5) 0.27426(4) 0.02815(17) Uani 1 1 d . . .
P2 P 0.45409(6) 0.39018(5) 0.15998(4) 0.02917(17) Uani 1 1 d . . .
Si1 Si 0.20786(7) 0.30536(5) 0.52516(4) 0.0334(2) Uani 1 1 d . . .
Si2 Si 0.75735(7) 0.03600(6) 0.28468(5) 0.0427(2) Uani 1 1 d . . .
Si3 Si 0.07166(10) 0.23913(9) 0.05105(6) 0.0703(4) Uani 1 1 d D . .
Si4 Si 0.73490(8) 0.40344(6) 0.34522(5) 0.0415(2) Uani 1 1 d . . .
Si5 Si 0.04346(8) 0.60656(7) 0.20486(6) 0.0542(3) Uani 1 1 d . . .
Si6 Si 0.59583(10) 0.13742(6) -0.00966(5) 0.0495(3) Uani 1 1 d . . .
C1 C 0.2995(2) 0.18104(18) 0.36075(13) 0.0286(6) Uani 1 1 d . . .
C2 C 0.2836(2) 0.24196(17) 0.40293(14) 0.0285(6) Uani 1 1 d . . .
C3 C 0.2506(2) 0.22407(17) 0.46831(14) 0.0282(6) Uani 1 1 d . . .
C4 C 0.2435(2) 0.14345(18) 0.48982(15) 0.0331(7) Uani 1 1 d . . .
H4 H 0.2216 0.1305 0.5336 0.040 Uiso 1 1 calc R . .
C5 C 0.2672(3) 0.08178(19) 0.44982(15) 0.0366(7) Uani 1 1 d . . .
H5 H 0.2658 0.0266 0.4666 0.044 Uiso 1 1 calc R . .
C6 C 0.2927(2) 0.10161(18) 0.38544(14) 0.0330(7) Uani 1 1 d . . .
H6A H 0.3060 0.0603 0.3573 0.040 Uiso 1 1 calc R . .
C7 C 0.0870(3) 0.3915(2) 0.49084(17) 0.0470(9) Uani 1 1 d . . .
H7A H 0.0580 0.4302 0.5227 0.070 Uiso 1 1 calc R . .
H7B H 0.0332 0.3670 0.4813 0.070 Uiso 1 1 calc R . .
H7C H 0.1061 0.4225 0.4505 0.070 Uiso 1 1 calc R . .
C8 C 0.3120(3) 0.3497(2) 0.54331(16) 0.0449(8) Uani 1 1 d . . .
H8A H 0.3759 0.3036 0.5597 0.067 Uiso 1 1 calc R . .
H8B H 0.2851 0.3868 0.5765 0.067 Uiso 1 1 calc R . .
H8C H 0.3298 0.3822 0.5033 0.067 Uiso 1 1 calc R . .
C9 C 0.1730(3) 0.2523(2) 0.60614(16) 0.0493(9) Uani 1 1 d . . .
H9A H 0.2365 0.2073 0.6246 0.074 Uiso 1 1 calc R . .
H9B H 0.1174 0.2280 0.6000 0.074 Uiso 1 1 calc R . .
H9C H 0.1469 0.2939 0.6361 0.074 Uiso 1 1 calc R . .
C10 C 0.4259(2) 0.11768(18) 0.25479(13) 0.0294(6) Uani 1 1 d . . .
C11 C 0.5288(2) 0.11755(18) 0.26648(13) 0.0290(6) Uani 1 1 d . . .
C12 C 0.6178(2) 0.04614(18) 0.26089(14) 0.0336(7) Uani 1 1 d . . .
C13 C 0.5984(3) -0.02279(19) 0.24063(15) 0.0386(7) Uani 1 1 d . . .
H13 H 0.6571 -0.0720 0.2362 0.046 Uiso 1 1 calc R . .
C14 C 0.4973(3) -0.0217(2) 0.22694(14) 0.0385(7) Uani 1 1 d . . .
H14 H 0.4878 -0.0692 0.2126 0.046 Uiso 1 1 calc R . .
C15 C 0.4101(3) 0.04859(19) 0.23422(14) 0.0339(7) Uani 1 1 d . . .
H15 H 0.3403 0.0497 0.2253 0.041 Uiso 1 1 calc R . .
C16 C 0.8136(3) 0.1174(2) 0.24027(19) 0.0504(9) Uani 1 1 d . . .
H16A H 0.7665 0.1738 0.2465 0.076 Uiso 1 1 calc R . .
H16B H 0.8195 0.1130 0.1936 0.076 Uiso 1 1 calc R . .
H16C H 0.8844 0.1080 0.2575 0.076 Uiso 1 1 calc R . .
C17 C 0.8507(3) -0.0682(2) 0.2664(2) 0.0666(12) Uani 1 1 d . . .
H17A H 0.8486 -0.0705 0.2196 0.100 Uiso 1 1 calc R . .
H17B H 0.8288 -0.1141 0.2915 0.100 Uiso 1 1 calc R . .
H17C H 0.9234 -0.0744 0.2786 0.100 Uiso 1 1 calc R . .
C18 C 0.7571(3) 0.0384(3) 0.37420(18) 0.0621(11) Uani 1 1 d . . .
H18A H 0.8303 0.0140 0.3906 0.093 Uiso 1 1 calc R . .
H18B H 0.7135 0.0054 0.3967 0.093 Uiso 1 1 calc R . .
H18C H 0.7274 0.0969 0.3824 0.093 Uiso 1 1 calc R . .
C19 C 0.1970(2) 0.21656(18) 0.23807(14) 0.0310(6) Uani 1 1 d . A .
C20 C 0.1867(2) 0.22493(19) 0.17011(15) 0.0358(7) Uani 1 1 d . . .
C21 C 0.0903(3) 0.2308(2) 0.14148(16) 0.0423(8) Uani 1 1 d . A .
C22 C 0.0039(3) 0.2335(2) 0.18266(19) 0.0489(9) Uani 1 1 d . . .
H22 H -0.0620 0.2372 0.1647 0.059 Uiso 1 1 calc R A .
C23 C 0.0107(3) 0.2308(2) 0.24951(18) 0.0448(8) Uani 1 1 d . A .
H23 H -0.0506 0.2348 0.2765 0.054 Uiso 1 1 calc R . .
C24 C 0.1064(2) 0.22227(19) 0.27664(16) 0.0364(7) Uani 1 1 d . . .
H24 H 0.1106 0.2203 0.3225 0.044 Uiso 1 1 calc R A .
C25 C 0.1718(6) 0.1458(5) 0.0203(4) 0.0722(17) Uiso 0.686(11) 1 d PD A 1
H25A H 0.2435 0.1497 0.0225 0.108 Uiso 0.686(11) 1 calc PR A 1
H25B H 0.1556 0.1452 -0.0251 0.108 Uiso 0.686(11) 1 calc PR A 1
H25C H 0.1687 0.0936 0.0475 0.108 Uiso 0.686(11) 1 calc PR A 1
C26 C 0.0817(9) 0.3395(6) 0.0099(6) 0.104(3) Uiso 0.686(11) 1 d PD A 1
H26A H 0.1514 0.3433 0.0188 0.157 Uiso 0.686(11) 1 calc PR A 1
H26B H 0.0253 0.3859 0.0261 0.157 Uiso 0.686(11) 1 calc PR A 1
H26C H 0.0737 0.3434 -0.0373 0.157 Uiso 0.686(11) 1 calc PR A 1
C27 C -0.0584(5) 0.2190(6) 0.0412(3) 0.0679(17) Uiso 0.686(11) 1 d PD A 1
H27A H -0.0499 0.1596 0.0576 0.102 Uiso 0.686(11) 1 calc PR A 1
H27B H -0.0776 0.2316 -0.0051 0.102 Uiso 0.686(11) 1 calc PR A 1
H27C H -0.1148 0.2552 0.0661 0.102 Uiso 0.686(11) 1 calc PR A 1
C25' C 0.1792(12) 0.1805(12) 0.0007(8) 0.0722(17) Uiso 0.314(11) 1 d PD A 2
H25D H 0.2439 0.1941 0.0066 0.108 Uiso 0.314(11) 1 calc PR A 2
H25E H 0.1583 0.1962 -0.0453 0.108 Uiso 0.314(11) 1 calc PR A 2
H25F H 0.1929 0.1198 0.0140 0.108 Uiso 0.314(11) 1 calc PR A 2
C26' C 0.049(2) 0.3542(11) 0.0186(13) 0.104(3) Uiso 0.314(11) 1 d PD A 2
H26D H 0.1141 0.3675 0.0229 0.157 Uiso 0.314(11) 1 calc PR A 2
H26E H -0.0089 0.3893 0.0437 0.157 Uiso 0.314(11) 1 calc PR A 2
H26F H 0.0286 0.3657 -0.0275 0.157 Uiso 0.314(11) 1 calc PR A 2
C27' C -0.0676(10) 0.2635(13) 0.0290(7) 0.0679(17) Uiso 0.314(11) 1 d PD A 2
H27D H -0.0982 0.3241 0.0130 0.102 Uiso 0.314(11) 1 calc PR A 2
H27E H -0.1077 0.2484 0.0676 0.102 Uiso 0.314(11) 1 calc PR A 2
H27F H -0.0717 0.2312 -0.0053 0.102 Uiso 0.314(11) 1 calc PR A 2
C28 C 0.5802(2) 0.40444(17) 0.17346(14) 0.0291(6) Uani 1 1 d . . .
C29 C 0.5976(2) 0.40795(17) 0.23890(14) 0.0294(6) Uani 1 1 d . . .
C30 C 0.6960(2) 0.41313(19) 0.25714(15) 0.0345(7) Uani 1 1 d . . .
C31 C 0.7706(2) 0.41780(19) 0.20777(16) 0.0380(7) Uani 1 1 d . . .
H31 H 0.8370 0.4214 0.2190 0.046 Uiso 1 1 calc R . .
C32 C 0.7515(2) 0.4173(2) 0.14251(16) 0.0399(8) Uani 1 1 d . . .
H32 H 0.8032 0.4228 0.1099 0.048 Uiso 1 1 calc R . .
C33 C 0.6568(2) 0.40896(19) 0.12572(15) 0.0359(7) Uani 1 1 d . . .
H33 H 0.6441 0.4063 0.0816 0.043 Uiso 1 1 calc R . .
C34 C 0.8617(3) 0.4281(3) 0.3460(2) 0.0657(12) Uani 1 1 d . . .
H34A H 0.8507 0.4861 0.3242 0.099 Uiso 1 1 calc R . .
H34B H 0.9175 0.3887 0.3230 0.099 Uiso 1 1 calc R . .
H34C H 0.8834 0.4226 0.3913 0.099 Uiso 1 1 calc R . .
C35 C 0.7579(3) 0.2918(2) 0.38473(18) 0.0572(10) Uani 1 1 d . . .
H35A H 0.7718 0.2866 0.4314 0.086 Uiso 1 1 calc R . .
H35B H 0.8194 0.2543 0.3641 0.086 Uiso 1 1 calc R . .
H35C H 0.6945 0.2761 0.3794 0.086 Uiso 1 1 calc R . .
C36 C 0.6369(3) 0.4764(3) 0.3936(2) 0.0616(11) Uani 1 1 d . . .
H36A H 0.5741 0.4582 0.4026 0.092 Uiso 1 1 calc R . .
H36B H 0.6155 0.5337 0.3689 0.092 Uiso 1 1 calc R . .
H36C H 0.6692 0.4761 0.4350 0.092 Uiso 1 1 calc R . .
C37 C 0.3606(2) 0.49763(18) 0.14687(14) 0.0313(6) Uani 1 1 d . . .
C38 C 0.2584(2) 0.50841(19) 0.17294(14) 0.0330(7) Uani 1 1 d . . .
C39 C 0.1799(3) 0.5887(2) 0.16616(16) 0.0387(7) Uani 1 1 d . . .
C40 C 0.2094(3) 0.6555(2) 0.13146(19) 0.0502(9) Uani 1 1 d . . .
H40 H 0.1585 0.7106 0.1265 0.060 Uiso 1 1 calc R . .
C41 C 0.3100(3) 0.6450(2) 0.10390(19) 0.0513(9) Uani 1 1 d . . .
H41 H 0.3265 0.6920 0.0800 0.062 Uiso 1 1 calc R . .
C42 C 0.3856(3) 0.5660(2) 0.11153(16) 0.0400(8) Uani 1 1 d . . .
H42 H 0.4545 0.5581 0.0927 0.048 Uiso 1 1 calc R . .
C43 C -0.0307(3) 0.5453(3) 0.1730(2) 0.0728(13) Uani 1 1 d . . .
H43A H -0.0001 0.4853 0.1910 0.109 Uiso 1 1 calc R . .
H43B H -0.0253 0.5523 0.1252 0.109 Uiso 1 1 calc R . .
H43C H -0.1059 0.5659 0.1861 0.109 Uiso 1 1 calc R . .
C44 C 0.0546(4) 0.5792(3) 0.2954(2) 0.0859(15) Uani 1 1 d . . .
H44A H -0.0156 0.5819 0.3144 0.129 Uiso 1 1 calc R . .
H44B H 0.0805 0.6195 0.3126 0.129 Uiso 1 1 calc R . .
H44C H 0.1046 0.5220 0.3069 0.129 Uiso 1 1 calc R . .
C45 C -0.0337(4) 0.7222(3) 0.1835(3) 0.104(2) Uani 1 1 d . . .
H45A H -0.0345 0.7385 0.1359 0.156 Uiso 1 1 calc R . .
H45B H 0.0002 0.7554 0.2036 0.156 Uiso 1 1 calc R . .
H45C H -0.1070 0.7329 0.1998 0.156 Uiso 1 1 calc R . .
C46 C 0.4585(2) 0.35708(19) 0.07932(14) 0.0334(7) Uani 1 1 d . . .
C47 C 0.5272(3) 0.2780(2) 0.06551(14) 0.0355(7) Uani 1 1 d . . .
C48 C 0.5172(3) 0.2474(2) 0.00745(15) 0.0398(8) Uani 1 1 d . . .
C49 C 0.4385(3) 0.2998(2) -0.03635(16) 0.0477(9) Uani 1 1 d . . .
H49 H 0.4303 0.2810 -0.0758 0.057 Uiso 1 1 calc R . .
C50 C 0.3723(3) 0.3775(2) -0.02445(16) 0.0470(9) Uani 1 1 d . . .
H50 H 0.3207 0.4119 -0.0559 0.056 Uiso 1 1 calc R . .
C51 C 0.3808(3) 0.4058(2) 0.03316(15) 0.0388(7) Uani 1 1 d . . .
H51 H 0.3335 0.4589 0.0416 0.047 Uiso 1 1 calc R . .
C52 C 0.5648(4) 0.0562(3) 0.05294(19) 0.0700(13) Uani 1 1 d . . .
H52A H 0.6001 0.0000 0.0409 0.105 Uiso 1 1 calc R . .
H52B H 0.4875 0.0674 0.0551 0.105 Uiso 1 1 calc R . .
H52C H 0.5905 0.0585 0.0957 0.105 Uiso 1 1 calc R . .
C53 C 0.5526(4) 0.1268(3) -0.09136(18) 0.0681(12) Uani 1 1 d . . .
H53A H 0.5668 0.1698 -0.1249 0.102 Uiso 1 1 calc R . .
H53B H 0.4761 0.1346 -0.0900 0.102 Uiso 1 1 calc R . .
H53C H 0.5923 0.0705 -0.1019 0.102 Uiso 1 1 calc R . .
C54 C 0.7418(4) 0.1183(3) -0.0145(2) 0.0668(12) Uani 1 1 d . . .
H54A H 0.7682 0.1179 0.0287 0.100 Uiso 1 1 calc R . .
H54B H 0.7564 0.1633 -0.0457 0.100 Uiso 1 1 calc R . .
H54C H 0.7777 0.0636 -0.0290 0.100 Uiso 1 1 calc R . .
P3 P 0.36425(6) 0.77252(5) 0.34299(4) 0.03184(18) Uani 1 1 d . . .
C55 C 0.4100(2) 0.80888(19) 0.40855(15) 0.0333(7) Uani 1 1 d . . .
C56 C 0.4093(3) 0.7691(2) 0.47224(15) 0.0436(8) Uani 1 1 d . . .
H56 H 0.3819 0.7233 0.4819 0.052 Uiso 1 1 calc R . .
C57 C 0.4488(3) 0.7963(3) 0.52221(17) 0.0547(10) Uani 1 1 d . . .
H57 H 0.4486 0.7688 0.5659 0.066 Uiso 1 1 calc R . .
C58 C 0.4879(3) 0.8626(3) 0.50844(19) 0.0524(10) Uani 1 1 d . . .
H58 H 0.5145 0.8809 0.5427 0.063 Uiso 1 1 calc R . .
C59 C 0.4890(3) 0.9029(2) 0.44492(18) 0.0464(9) Uani 1 1 d . . .
H59 H 0.5170 0.9484 0.4357 0.056 Uiso 1 1 calc R . .
C60 C 0.4496(2) 0.8772(2) 0.39501(16) 0.0398(8) Uani 1 1 d . . .
H60 H 0.4491 0.9056 0.3515 0.048 Uiso 1 1 calc R . .
C61 C 0.4741(2) 0.72208(18) 0.29250(14) 0.0317(7) Uani 1 1 d . . .
C62 C 0.5697(2) 0.7389(2) 0.29240(15) 0.0371(7) Uani 1 1 d . . .
H62 H 0.5776 0.7768 0.3193 0.045 Uiso 1 1 calc R . .
C63 C 0.6534(3) 0.7003(2) 0.25299(16) 0.0441(8) Uani 1 1 d . . .
H63 H 0.7188 0.7116 0.2531 0.053 Uiso 1 1 calc R . .
C64 C 0.6427(3) 0.6455(2) 0.21361(16) 0.0434(8) Uani 1 1 d . . .
H64 H 0.7005 0.6195 0.1866 0.052 Uiso 1 1 calc R . .
C65 C 0.5479(3) 0.6286(2) 0.21342(15) 0.0420(8) Uani 1 1 d . . .
H65 H 0.5411 0.5902 0.1866 0.050 Uiso 1 1 calc R . .
C66 C 0.4632(3) 0.6667(2) 0.25170(15) 0.0388(7) Uani 1 1 d . . .
H66 H 0.3978 0.6557 0.2506 0.047 Uiso 1 1 calc R . .
C67 C 0.2708(2) 0.8614(2) 0.29483(15) 0.0380(7) Uani 1 1 d . . .
C68 C 0.2560(3) 0.8609(3) 0.23104(19) 0.0762(15) Uani 1 1 d . . .
H68 H 0.2961 0.8138 0.2107 0.091 Uiso 1 1 calc R . .
C69 C 0.1809(4) 0.9306(3) 0.1949(2) 0.0789(10) Uani 1 1 d . . .
H69 H 0.1706 0.9308 0.1499 0.095 Uiso 1 1 calc R . .
C70 C 0.1234(3) 0.9970(3) 0.2238(2) 0.0720(12) Uani 1 1 d U . .
H70 H 0.0728 1.0436 0.1990 0.086 Uiso 1 1 calc R . .
C71 C 0.1363(4) 0.9984(3) 0.2869(2) 0.0789(10) Uani 1 1 d U . .
H71 H 0.0943 1.0454 0.3067 0.095 Uiso 1 1 calc R . .
C72 C 0.2106(3) 0.9314(2) 0.3234(2) 0.0514(9) Uani 1 1 d . . .
H72 H 0.2207 0.9330 0.3681 0.062 Uiso 1 1 calc R . .
C73 C 0.2976(3) 0.6986(2) 0.37718(15) 0.0371(7) Uani 1 1 d . . .
C74 C 0.3498(3) 0.6125(2) 0.38596(19) 0.0558(10) Uani 1 1 d . . .
H74 H 0.4214 0.5909 0.3715 0.067 Uiso 1 1 calc R . .
C75 C 0.2974(4) 0.5578(2) 0.4160(2) 0.0651(12) Uani 1 1 d . . .
H75 H 0.3325 0.4985 0.4210 0.078 Uiso 1 1 calc R . .
C76 C 0.1966(3) 0.5884(3) 0.43807(19) 0.0597(11) Uani 1 1 d . . .
H76 H 0.1618 0.5505 0.4594 0.072 Uiso 1 1 calc R . .
C77 C 0.1438(3) 0.6735(3) 0.4301(2) 0.0667(12) Uani 1 1 d . . .
H77 H 0.0730 0.6944 0.4462 0.080 Uiso 1 1 calc R . .
C78 C 0.1939(3) 0.7292(2) 0.39855(19) 0.0533(9) Uani 1 1 d . . .
H78 H 0.1568 0.7882 0.3917 0.064 Uiso 1 1 calc R . .
O1 O -0.0014(7) -0.0420(6) 0.5203(4) 0.100 Uiso 0.455(3) 1 d PD B -1
C79 C 0.0359(12) -0.0095(9) 0.4519(6) 0.100 Uiso 0.455(3) 1 d PD B -1
H79A H 0.1149 -0.0299 0.4505 0.120 Uiso 0.455(3) 1 calc PR B -1
H79B H 0.0106 -0.0343 0.4187 0.120 Uiso 0.455(3) 1 calc PR B -1
C80 C 0.0023(11) 0.0732(8) 0.4360(6) 0.100 Uiso 0.455(3) 1 d PD B -1
H80A H -0.0553 0.0909 0.4032 0.120 Uiso 0.455(3) 1 calc PR B -1
H80B H 0.0615 0.0931 0.4171 0.120 Uiso 0.455(3) 1 calc PR B -1
C81 C -0.0367(11) 0.1078(8) 0.4946(6) 0.100 Uiso 0.455(3) 1 d PD B -1
H81A H 0.0190 0.1209 0.5164 0.120 Uiso 0.455(3) 1 calc PR B -1
H81B H -0.1000 0.1591 0.4864 0.120 Uiso 0.455(3) 1 calc PR B -1
C82 C -0.0612(11) 0.0436(7) 0.5284(7) 0.100 Uiso 0.455(3) 1 d PD B -1
H82A H -0.1366 0.0523 0.5189 0.120 Uiso 0.455(3) 1 calc PR B -1
H82B H -0.0578 0.0477 0.5752 0.120 Uiso 0.455(3) 1 calc PR B -1
O2 O 1.007(3) 0.023(2) 0.0018(18) 0.100 Uiso 0.103(5) 1 d PD C -1
H2 H 1.0535 0.0476 -0.0031 0.150 Uiso 0.103(5) 1 d PR C -1
C83 C 0.987(5) 0.003(4) 0.0687(19) 0.100 Uiso 0.103(5) 1 d PD C -1
H83A H 1.0299 0.0239 0.0944 0.150 Uiso 0.103(5) 1 calc PR C -1
H83B H 1.0059 -0.0583 0.0806 0.150 Uiso 0.103(5) 1 calc PR C -1
H83C H 0.9113 0.0298 0.0779 0.150 Uiso 0.103(5) 1 calc PR C -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
V 0.0311(3) 0.0257(3) 0.0268(3) -0.00087(19) 0.0001(2) -0.0126(2)
S1 0.0494(5) 0.0264(4) 0.0297(4) -0.0049(3) 0.0070(3) -0.0184(3)
S2 0.0330(4) 0.0276(4) 0.0330(4) -0.0028(3) -0.0032(3) -0.0112(3)
S3 0.0554(6) 0.0709(6) 0.0330(4) -0.0005(4) 0.0013(4) -0.0339(5)
S4 0.0361(4) 0.0376(4) 0.0331(4) -0.0107(3) 0.0052(3) -0.0189(3)
S5 0.0319(4) 0.0370(4) 0.0437(5) 0.0086(3) -0.0030(3) -0.0147(3)
S6 0.0516(5) 0.0396(5) 0.0326(4) -0.0093(4) 0.0004(4) -0.0084(4)
P1 0.0322(4) 0.0268(4) 0.0271(4) -0.0035(3) -0.0006(3) -0.0119(3)
P2 0.0308(4) 0.0296(4) 0.0285(4) -0.0030(3) 0.0003(3) -0.0126(3)
Si1 0.0401(5) 0.0278(4) 0.0287(4) -0.0035(3) 0.0045(4) -0.0075(4)
Si2 0.0350(5) 0.0366(5) 0.0488(6) 0.0060(4) 0.0009(4) -0.0074(4)
Si3 0.0650(8) 0.0996(10) 0.0463(6) -0.0104(6) -0.0179(6) -0.0240(7)
Si4 0.0411(5) 0.0439(5) 0.0437(5) -0.0070(4) -0.0063(4) -0.0181(4)
Si5 0.0398(6) 0.0496(6) 0.0631(7) -0.0017(5) 0.0073(5) -0.0055(5)
Si6 0.0817(8) 0.0448(6) 0.0333(5) -0.0121(4) 0.0113(5) -0.0349(6)
C1 0.0305(15) 0.0293(15) 0.0272(15) -0.0034(12) -0.0001(12) -0.0120(13)
C2 0.0302(15) 0.0232(14) 0.0309(15) 0.0004(12) -0.0023(12) -0.0089(12)
C3 0.0295(15) 0.0243(14) 0.0295(15) -0.0024(12) 0.0010(12) -0.0078(12)
C4 0.0374(17) 0.0305(16) 0.0307(16) 0.0003(12) 0.0045(13) -0.0131(13)
C5 0.049(2) 0.0244(15) 0.0380(18) 0.0013(13) 0.0023(14) -0.0173(14)
C6 0.0403(18) 0.0250(15) 0.0353(17) -0.0061(12) 0.0001(13) -0.0122(13)
C7 0.044(2) 0.0363(19) 0.048(2) -0.0014(15) 0.0048(16) 0.0013(16)
C8 0.058(2) 0.043(2) 0.0372(18) -0.0109(15) -0.0024(16) -0.0184(17)
C9 0.062(2) 0.044(2) 0.0346(18) -0.0035(15) 0.0098(16) -0.0102(18)
C10 0.0372(17) 0.0255(15) 0.0252(14) -0.0014(11) 0.0033(12) -0.0112(13)
C11 0.0358(17) 0.0261(15) 0.0254(14) -0.0014(11) 0.0001(12) -0.0116(13)
C12 0.0400(18) 0.0297(16) 0.0285(15) 0.0008(12) 0.0058(13) -0.0113(14)
C13 0.049(2) 0.0271(16) 0.0346(17) -0.0024(13) 0.0112(14) -0.0089(14)
C14 0.059(2) 0.0314(17) 0.0290(16) -0.0082(13) 0.0070(14) -0.0191(16)
C15 0.0450(19) 0.0330(16) 0.0278(15) -0.0058(13) 0.0020(13) -0.0182(15)
C16 0.0358(19) 0.049(2) 0.063(2) 0.0052(18) 0.0010(17) -0.0154(16)
C17 0.047(2) 0.042(2) 0.096(3) 0.008(2) 0.008(2) -0.0037(18)
C18 0.053(2) 0.066(3) 0.056(2) 0.013(2) -0.0160(19) -0.012(2)
C19 0.0340(16) 0.0250(15) 0.0351(16) -0.0031(12) -0.0034(13) -0.0113(13)
C20 0.0396(18) 0.0353(17) 0.0357(17) -0.0040(13) -0.0024(14) -0.0166(14)
C21 0.042(2) 0.0422(19) 0.0438(19) -0.0075(15) -0.0095(15) -0.0131(16)
C22 0.0371(19) 0.044(2) 0.065(2) -0.0104(17) -0.0137(17) -0.0089(16)
C23 0.0317(18) 0.0412(19) 0.060(2) -0.0092(16) 0.0031(16) -0.0092(15)
C24 0.0346(17) 0.0336(17) 0.0388(17) -0.0033(14) -0.0024(14) -0.0087(14)
C28 0.0302(16) 0.0216(14) 0.0340(16) 0.0008(12) 0.0002(12) -0.0086(12)
C29 0.0291(15) 0.0253(15) 0.0351(16) -0.0027(12) 0.0027(12) -0.0118(12)
C30 0.0327(17) 0.0296(16) 0.0419(18) -0.0032(13) -0.0036(14) -0.0116(13)
C31 0.0294(17) 0.0345(17) 0.050(2) 0.0000(14) -0.0035(14) -0.0134(14)
C32 0.0304(17) 0.0403(18) 0.047(2) 0.0021(15) 0.0067(14) -0.0144(14)
C33 0.0370(18) 0.0359(17) 0.0340(17) -0.0003(13) 0.0020(13) -0.0133(14)
C34 0.059(3) 0.089(3) 0.061(3) -0.002(2) -0.021(2) -0.040(2)
C35 0.073(3) 0.056(2) 0.041(2) -0.0005(17) 0.0025(18) -0.022(2)
C36 0.058(2) 0.066(3) 0.069(3) -0.034(2) -0.011(2) -0.018(2)
C37 0.0315(16) 0.0307(16) 0.0307(15) 0.0003(12) -0.0033(12) -0.0105(13)
C38 0.0349(17) 0.0335(16) 0.0310(16) 0.0028(13) -0.0060(13) -0.0143(14)
C39 0.0358(18) 0.0357(17) 0.0430(18) -0.0017(14) -0.0032(14) -0.0111(14)
C40 0.043(2) 0.0299(18) 0.071(3) -0.0006(17) -0.0055(18) -0.0058(15)
C41 0.048(2) 0.0327(18) 0.072(3) 0.0100(17) -0.0047(18) -0.0185(16)
C42 0.0365(18) 0.0340(17) 0.050(2) 0.0029(15) 0.0014(15) -0.0172(15)
C43 0.041(2) 0.092(3) 0.077(3) 0.024(2) -0.012(2) -0.026(2)
C44 0.087(4) 0.100(4) 0.067(3) -0.032(3) 0.026(3) -0.021(3)
C45 0.060(3) 0.065(3) 0.155(5) -0.004(3) 0.040(3) 0.010(3)
C46 0.0373(17) 0.0380(17) 0.0281(15) -0.0008(13) 0.0023(13) -0.0189(14)
C47 0.0442(19) 0.0401(18) 0.0277(16) -0.0043(13) 0.0054(13) -0.0223(15)
C48 0.057(2) 0.0447(19) 0.0276(16) -0.0040(14) 0.0071(15) -0.0316(17)
C49 0.071(3) 0.058(2) 0.0271(17) -0.0010(16) -0.0016(16) -0.040(2)
C50 0.058(2) 0.056(2) 0.0308(18) 0.0057(16) -0.0092(16) -0.0285(19)
C51 0.0436(19) 0.0398(18) 0.0339(17) 0.0020(14) -0.0056(14) -0.0173(15)
C52 0.120(4) 0.057(3) 0.048(2) -0.0075(19) 0.010(2) -0.050(3)
C53 0.117(4) 0.064(3) 0.040(2) -0.0199(19) 0.007(2) -0.047(3)
C54 0.081(3) 0.057(3) 0.066(3) -0.026(2) 0.022(2) -0.022(2)
P3 0.0306(4) 0.0321(4) 0.0302(4) -0.0003(3) 0.0012(3) -0.0090(3)
C55 0.0283(16) 0.0330(16) 0.0351(17) -0.0060(13) 0.0028(13) -0.0053(13)
C56 0.0367(19) 0.061(2) 0.0325(17) -0.0031(15) 0.0055(14) -0.0177(17)
C57 0.044(2) 0.082(3) 0.0312(19) -0.0070(18) 0.0032(15) -0.013(2)
C58 0.039(2) 0.062(2) 0.053(2) -0.0274(19) -0.0053(16) -0.0019(18)
C59 0.0394(19) 0.0399(19) 0.059(2) -0.0157(17) -0.0078(16) -0.0065(16)
C60 0.0367(18) 0.0351(17) 0.0418(18) -0.0061(14) -0.0048(14) -0.0030(14)
C61 0.0331(16) 0.0288(15) 0.0288(15) -0.0003(12) -0.0007(12) -0.0060(13)
C62 0.0366(18) 0.0410(18) 0.0343(17) -0.0085(14) 0.0008(14) -0.0122(15)
C63 0.0341(18) 0.054(2) 0.0438(19) -0.0102(16) 0.0029(15) -0.0136(16)
C64 0.043(2) 0.044(2) 0.0338(17) -0.0077(15) 0.0069(14) -0.0023(16)
C65 0.055(2) 0.0319(17) 0.0367(18) -0.0080(14) -0.0021(16) -0.0090(16)
C66 0.0442(19) 0.0360(17) 0.0370(17) -0.0015(14) -0.0013(14) -0.0159(15)
C67 0.0277(16) 0.0413(19) 0.0384(18) 0.0054(14) 0.0022(13) -0.0081(14)
C68 0.063(3) 0.084(3) 0.039(2) -0.004(2) -0.0004(19) 0.030(2)
C69 0.061(2) 0.073(2) 0.0769(18) 0.0084(17) -0.0037(17) 0.0049(17)
C70 0.047(2) 0.068(3) 0.0662(18) 0.026(2) 0.0086(19) 0.009(2)
C71 0.061(2) 0.073(2) 0.0769(18) 0.0084(17) -0.0037(17) 0.0049(17)
C72 0.046(2) 0.0351(19) 0.071(3) -0.0065(17) -0.0170(18) -0.0088(16)
C73 0.0370(18) 0.0385(18) 0.0355(17) -0.0003(14) 0.0007(14) -0.0148(15)
C74 0.053(2) 0.040(2) 0.065(2) 0.0073(18) 0.0134(19) -0.0115(18)
C75 0.087(3) 0.039(2) 0.065(3) 0.0055(19) 0.014(2) -0.022(2)
C76 0.067(3) 0.061(3) 0.061(2) 0.007(2) 0.000(2) -0.042(2)
C77 0.040(2) 0.067(3) 0.092(3) 0.009(2) 0.006(2) -0.027(2)
C78 0.041(2) 0.046(2) 0.071(3) 0.0014(18) 0.0080(18) -0.0175(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
V S5 2.3643(9) . ?
V S4 2.3943(9) . ?
V S1 2.4061(9) . ?
V S2 2.4210(9) . ?
V P1 2.4553(9) . ?
V P2 2.5303(9) . ?
S1 C2 1.758(3) . ?
S2 C11 1.779(3) . ?
S3 C20 1.790(3) . ?
S4 C29 1.780(3) . ?
S5 C38 1.777(3) . ?
S6 C47 1.765(3) . ?
P1 C10 1.818(3) . ?
P1 C1 1.819(3) . ?
P1 C19 1.831(3) . ?
P2 C28 1.812(3) . ?
P2 C37 1.824(3) . ?
P2 C46 1.841(3) . ?
Si1 C8 1.860(3) . ?
Si1 C7 1.863(3) . ?
Si1 C9 1.880(3) . ?
Si1 C3 1.883(3) . ?
Si2 C18 1.863(4) . ?
Si2 C16 1.869(3) . ?
Si2 C17 1.877(4) . ?
Si2 C12 1.892(3) . ?
Si3 C26 1.818(9) . ?
Si3 C25' 1.828(12) . ?
Si3 C27' 1.827(12) . ?
Si3 C25 1.878(7) . ?
Si3 C21 1.883(3) . ?
Si3 C26' 1.886(16) . ?
Si3 C27 1.896(7) . ?
Si4 C36 1.850(4) . ?
Si4 C34 1.866(4) . ?
Si4 C35 1.869(4) . ?
Si4 C30 1.895(3) . ?
Si5 C43 1.861(5) . ?
Si5 C44 1.862(5) . ?
Si5 C45 1.882(5) . ?
Si5 C39 1.887(3) . ?
Si6 C54 1.856(5) . ?
Si6 C52 1.866(4) . ?
Si6 C53 1.875(4) . ?
Si6 C48 1.893(4) . ?
C1 C6 1.391(4) . ?
C1 C2 1.416(4) . ?
C2 C3 1.416(4) . ?
C3 C4 1.399(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.373(4) . ?
C10 C15 1.391(4) . ?
C10 C11 1.402(4) . ?
C11 C12 1.402(4) . ?
C12 C13 1.408(4) . ?
C13 C14 1.382(5) . ?
C14 C15 1.384(4) . ?
C19 C24 1.390(4) . ?
C19 C20 1.404(4) . ?
C20 C21 1.410(4) . ?
C21 C22 1.382(5) . ?
C22 C23 1.387(5) . ?
C23 C24 1.376(4) . ?
C28 C33 1.389(4) . ?
C28 C29 1.404(4) . ?
C29 C30 1.416(4) . ?
C30 C31 1.393(4) . ?
C31 C32 1.393(5) . ?
C32 C33 1.383(4) . ?
C37 C42 1.392(4) . ?
C37 C38 1.397(4) . ?
C38 C39 1.408(4) . ?
C39 C40 1.395(5) . ?
C40 C41 1.388(5) . ?
C41 C42 1.376(5) . ?
C46 C51 1.400(4) . ?
C46 C47 1.415(4) . ?
C47 C48 1.416(4) . ?
C48 C49 1.395(5) . ?
C49 C50 1.374(5) . ?
C50 C51 1.381(5) . ?
P3 C55 1.794(3) . ?
P3 C73 1.796(3) . ?
P3 C67 1.799(3) . ?
P3 C61 1.801(3) . ?
C55 C56 1.383(4) . ?
C55 C60 1.405(4) . ?
C56 C57 1.393(5) . ?
C57 C58 1.370(6) . ?
C58 C59 1.384(5) . ?
C59 C60 1.378(5) . ?
C61 C62 1.389(4) . ?
C61 C66 1.408(4) . ?
C62 C63 1.386(4) . ?
C63 C64 1.377(5) . ?
C64 C65 1.382(5) . ?
C65 C66 1.376(5) . ?
C67 C68 1.351(5) . ?
C67 C72 1.396(5) . ?
C68 C69 1.406(6) . ?
C69 C70 1.345(6) . ?
C70 C71 1.334(6) . ?
C71 C72 1.381(5) . ?
C73 C78 1.376(5) . ?
C73 C74 1.381(5) . ?
C74 C75 1.385(5) . ?
C75 C76 1.348(6) . ?
C76 C77 1.368(6) . ?
C77 C78 1.387(5) . ?
O1 C82 1.439(13) . ?
O1 C79 1.551(13) . ?
C79 C80 1.315(13) . ?
C80 C81 1.431(13) . ?
C81 C82 1.320(13) . ?
O2 C83 1.41(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S5 V S4 113.04(3) . . ?
S5 V S1 93.71(3) . . ?
S4 V S1 87.90(3) . . ?
S5 V S2 155.78(4) . . ?
S4 V S2 86.12(3) . . ?
S1 V S2 102.00(3) . . ?
S5 V P1 88.41(3) . . ?
S4 V P1 156.87(3) . . ?
S1 V P1 81.90(3) . . ?
S2 V P1 75.87(3) . . ?
S5 V P2 77.11(3) . . ?
S4 V P2 75.74(3) . . ?
S1 V P2 155.92(3) . . ?
S2 V P2 94.52(3) . . ?
P1 V P2 119.48(3) . . ?
C2 S1 V 108.66(10) . . ?
C11 S2 V 112.26(10) . . ?
C29 S4 V 109.26(10) . . ?
C38 S5 V 104.85(10) . . ?
C10 P1 C1 101.58(13) . . ?
C10 P1 C19 108.34(13) . . ?
C1 P1 C19 102.16(13) . . ?
C10 P1 V 111.75(10) . . ?
C1 P1 V 105.43(9) . . ?
C19 P1 V 124.58(10) . . ?
C28 P2 C37 103.71(13) . . ?
C28 P2 C46 108.68(14) . . ?
C37 P2 C46 102.47(14) . . ?
C28 P2 V 108.44(10) . . ?
C37 P2 V 101.02(10) . . ?
C46 P2 V 129.23(10) . . ?
C8 Si1 C7 110.51(17) . . ?
C8 Si1 C9 105.44(17) . . ?
C7 Si1 C9 109.17(16) . . ?
C8 Si1 C3 115.32(14) . . ?
C7 Si1 C3 108.54(15) . . ?
C9 Si1 C3 107.67(15) . . ?
C18 Si2 C16 109.34(19) . . ?
C18 Si2 C17 109.4(2) . . ?
C16 Si2 C17 105.56(18) . . ?
C18 Si2 C12 107.93(16) . . ?
C16 Si2 C12 115.99(15) . . ?
C17 Si2 C12 108.53(17) . . ?
C26 Si3 C25' 91.5(7) . . ?
C26 Si3 C27' 94.6(8) . . ?
C25' Si3 C27' 120.5(7) . . ?
C26 Si3 C25 112.9(4) . . ?
C25' Si3 C25 21.4(6) . . ?
C27' Si3 C25 117.3(6) . . ?
C26 Si3 C21 109.3(4) . . ?
C25' Si3 C21 120.5(6) . . ?
C27' Si3 C21 112.8(5) . . ?
C25 Si3 C21 109.2(3) . . ?
C26 Si3 C26' 14.4(10) . . ?
C25' Si3 C26' 105.5(10) . . ?
C27' Si3 C26' 84.3(11) . . ?
C25 Si3 C26' 126.9(8) . . ?
C21 Si3 C26' 104.2(9) . . ?
C26 Si3 C27 116.6(5) . . ?
C25' Si3 C27 112.5(6) . . ?
C27' Si3 C27 22.5(5) . . ?
C25 Si3 C27 102.0(4) . . ?
C21 Si3 C27 106.4(2) . . ?
C26' Si3 C27 106.8(9) . . ?
C36 Si4 C34 106.5(2) . . ?
C36 Si4 C35 109.83(19) . . ?
C34 Si4 C35 109.1(2) . . ?
C36 Si4 C30 114.78(16) . . ?
C34 Si4 C30 108.50(17) . . ?
C35 Si4 C30 108.11(15) . . ?
C43 Si5 C44 110.1(2) . . ?
C43 Si5 C45 108.1(2) . . ?
C44 Si5 C45 108.8(3) . . ?
C43 Si5 C39 112.06(18) . . ?
C44 Si5 C39 110.4(2) . . ?
C45 Si5 C39 107.29(19) . . ?
C54 Si6 C52 110.5(2) . . ?
C54 Si6 C53 107.4(2) . . ?
C52 Si6 C53 108.17(19) . . ?
C54 Si6 C48 112.86(17) . . ?
C52 Si6 C48 110.43(17) . . ?
C53 Si6 C48 107.35(18) . . ?
C6 C1 C2 119.8(3) . . ?
C6 C1 P1 121.8(2) . . ?
C2 C1 P1 118.3(2) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 S1 120.1(2) . . ?
C1 C2 S1 120.5(2) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 Si1 119.0(2) . . ?
C2 C3 Si1 123.1(2) . . ?
C5 C4 C3 122.6(3) . . ?
C6 C5 C4 119.0(3) . . ?
C5 C6 C1 121.2(3) . . ?
C15 C10 C11 120.8(3) . . ?
C15 C10 P1 125.9(2) . . ?
C11 C10 P1 113.2(2) . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 S2 119.3(2) . . ?
C12 C11 S2 119.9(2) . . ?
C11 C12 C13 116.6(3) . . ?
C11 C12 Si2 123.5(2) . . ?
C13 C12 Si2 119.7(2) . . ?
C14 C13 C12 122.7(3) . . ?
C13 C14 C15 119.9(3) . . ?
C14 C15 C10 119.2(3) . . ?
C24 C19 C20 118.1(3) . . ?
C24 C19 P1 120.5(2) . . ?
C20 C19 P1 121.0(2) . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 S3 119.7(2) . . ?
C21 C20 S3 118.7(2) . . ?
C22 C21 C20 117.4(3) . . ?
C22 C21 Si3 118.6(3) . . ?
C20 C21 Si3 124.0(3) . . ?
C21 C22 C23 121.7(3) . . ?
C24 C23 C22 119.9(3) . . ?
C23 C24 C19 121.1(3) . . ?
C33 C28 C29 120.9(3) . . ?
C33 C28 P2 125.2(2) . . ?
C29 C28 P2 113.8(2) . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 S4 119.6(2) . . ?
C30 C29 S4 120.5(2) . . ?
C31 C30 C29 117.5(3) . . ?
C31 C30 Si4 119.1(2) . . ?
C29 C30 Si4 123.2(2) . . ?
C32 C31 C30 122.6(3) . . ?
C33 C32 C31 119.4(3) . . ?
C32 C33 C28 119.8(3) . . ?
C42 C37 C38 120.3(3) . . ?
C42 C37 P2 123.6(2) . . ?
C38 C37 P2 116.0(2) . . ?
C37 C38 C39 120.9(3) . . ?
C37 C38 S5 118.8(2) . . ?
C39 C38 S5 120.3(2) . . ?
C40 C39 C38 116.5(3) . . ?
C40 C39 Si5 121.4(3) . . ?
C38 C39 Si5 122.0(2) . . ?
C41 C40 C39 122.9(3) . . ?
C42 C41 C40 119.5(3) . . ?
C41 C42 C37 119.8(3) . . ?
C51 C46 C47 118.2(3) . . ?
C51 C46 P2 118.9(2) . . ?
C47 C46 P2 122.3(2) . . ?
C46 C47 C48 121.5(3) . . ?
C46 C47 S6 122.3(2) . . ?
C48 C47 S6 116.1(2) . . ?
C49 C48 C47 117.0(3) . . ?
C49 C48 Si6 119.2(2) . . ?
C47 C48 Si6 123.6(3) . . ?
C50 C49 C48 122.4(3) . . ?
C49 C50 C51 120.1(3) . . ?
C50 C51 C46 120.8(3) . . ?
C55 P3 C73 108.68(15) . . ?
C55 P3 C67 108.72(15) . . ?
C73 P3 C67 108.95(15) . . ?
C55 P3 C61 110.91(14) . . ?
C73 P3 C61 109.53(14) . . ?
C67 P3 C61 110.01(14) . . ?
C56 C55 C60 119.5(3) . . ?
C56 C55 P3 120.8(3) . . ?
C60 C55 P3 119.8(2) . . ?
C55 C56 C57 120.0(3) . . ?
C58 C57 C56 120.2(3) . . ?
C57 C58 C59 120.5(3) . . ?
C60 C59 C58 120.1(4) . . ?
C59 C60 C55 119.9(3) . . ?
C62 C61 C66 119.3(3) . . ?
C62 C61 P3 120.3(2) . . ?
C66 C61 P3 120.4(2) . . ?
C63 C62 C61 119.8(3) . . ?
C64 C63 C62 120.6(3) . . ?
C63 C64 C65 119.9(3) . . ?
C66 C65 C64 120.6(3) . . ?
C65 C66 C61 119.7(3) . . ?
C68 C67 C72 118.9(3) . . ?
C68 C67 P3 120.8(3) . . ?
C72 C67 P3 120.2(3) . . ?
C67 C68 C69 119.6(4) . . ?
C70 C69 C68 120.2(5) . . ?
C71 C70 C69 121.1(4) . . ?
C70 C71 C72 120.0(4) . . ?
C71 C72 C67 120.1(4) . . ?
C78 C73 C74 119.6(3) . . ?
C78 C73 P3 118.7(3) . . ?
C74 C73 P3 121.6(3) . . ?
C73 C74 C75 119.8(4) . . ?
C76 C75 C74 120.2(4) . . ?
C75 C76 C77 120.8(4) . . ?
C76 C77 C78 119.8(4) . . ?
C73 C78 C77 119.8(4) . . ?
C82 O1 C79 89.6(8) . . ?
C80 C79 O1 114.4(13) . . ?
C79 C80 C81 107.1(12) . . ?
C82 C81 C80 99.4(12) . . ?
C81 C82 O1 121.0(13) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.114