#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1004003

_audit_creation_method            SHELXL
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C44 H90 F6 O2 P7 S8 W6'
_chemical_formula_weight          2341.53
_chemical_melting_point           ?
_chemical_compound_source         ?

_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
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'
 'F'  'F'   0.0171   0.0103
 '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'
 'W'  'W'  -0.8490   6.8722
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            ?

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'

loop_
_publ_author_name
    'Laurie I. Hill'
    'Song Jin'
    'Ran Zhou'
    'D. Venkataraman' 
    'Di Salvo, Francis J.'
_journal_name_full 'Inorganic Chemistry'
_journal_volume                    40
_journal_year                      2001
_journal_page_first                2660
_journal_page_last                 2665
_cell_length_a                    13.91170(10)
_cell_length_b                    13.91170(10)
_cell_length_c                    32.4106(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      5432.23(6)
_cell_formula_units_Z             3
_cell_measurement_temperature     163(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        BLOCK
_exptl_crystal_colour             GREEN
_exptl_crystal_size_max           0.15
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.1
_exptl_crystal_density_meas       'NOT MEASURED'
_exptl_crystal_density_diffrn     2.147
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              3303
_exptl_absorpt_coefficient_mu     9.922
_exptl_absorpt_correction_type    SADABS
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
Insert the systematic name here
;

_diffrn_ambient_temperature       163(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        'Bruker SMART CCD'
_diffrn_measurement_method        '\w scans'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         0
_diffrn_reflns_number             11328
_diffrn_reflns_av_R_equivalents   0.0685
_diffrn_reflns_av_sigmaI/netI     0.0397
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -42
_diffrn_reflns_limit_l_max        42
_diffrn_reflns_theta_min          1.80
_diffrn_reflns_theta_max          28.09
_reflns_number_total              2723
_reflns_number_observed           2467
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'BRUKER SMART'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         SHELXTL
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     SHELXTL
_computing_publication_material   SHELXTL

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0104P)^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     noref
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          2723
_refine_ls_number_parameters      104
_refine_ls_number_restraints      26
_refine_ls_R_factor_all           0.0539
_refine_ls_R_factor_obs           0.0451
_refine_ls_wR_factor_all          0.0774
_refine_ls_wR_factor_obs          0.0755
_refine_ls_goodness_of_fit_all    2.052
_refine_ls_goodness_of_fit_obs    2.105
_refine_ls_restrained_S_all       2.057
_refine_ls_restrained_S_obs       2.110
_refine_ls_shift/esd_max          -0.034
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
W1 W 0.28989(2) 0.54026(2) 0.132895(6) 0.02091(10) Uani 1 d D .
S1 S 0.3333 0.6667 0.07405(6) 0.0219(5) Uani 1 d S .
S2 S 0.4846(2) 0.5877(2) 0.13580(5) 0.0438(5) Uani 1 d . .
P1 P 0.2390(2) 0.37547(15) 0.08644(5) 0.0474(6) Uani 1 d D .
P2 P 0.6667 0.3333 0.3333 0.0268(8) Uani 1 d S .
C1 C 0.3335(13) 0.4151(13) 0.0458(4) 0.044(4) Uiso 0.478(6) d PD 1
H1A H 0.3680(13) 0.3707(13) 0.0542(4) 0.052 Uiso 0.478(6) calc PR 1
H1B H 0.2796(13) 0.3688(13) 0.0243(4) 0.052 Uiso 0.478(6) calc PR 1
C2 C 0.4066(12) 0.4771(13) 0.0226(4) 0.041(4) Uiso 0.478(6) d PD 1
H2A H 0.4224(12) 0.4335(13) 0.0028(4) 0.061 Uiso 0.478(6) calc PR 1
H2B H 0.4738(12) 0.5251(13) 0.0385(4) 0.061 Uiso 0.478(6) calc PR 1
H2C H 0.3828(12) 0.5229(13) 0.0077(4) 0.061 Uiso 0.478(6) calc PR 1
C3 C 0.1005(10) 0.3415(11) 0.0531(3) 0.030(3) Uiso 0.478(6) d PD 1
H3A H 0.1054(10) 0.4125(11) 0.0451(3) 0.036 Uiso 0.478(6) calc PR 1
H3B H 0.0998(10) 0.3026(11) 0.0275(3) 0.036 Uiso 0.478(6) calc PR 1
C4 C -0.0105(12) 0.2697(12) 0.0762(4) 0.039(4) Uiso 0.478(6) d PD 1
H4A H -0.0725(12) 0.2571(12) 0.0583(4) 0.058 Uiso 0.478(6) calc PR 1
H4B H -0.0118(12) 0.3082(12) 0.1013(4) 0.058 Uiso 0.478(6) calc PR 1
H4C H -0.0174(12) 0.1982(12) 0.0836(4) 0.058 Uiso 0.478(6) calc PR 1
C5 C 0.1971(12) 0.2475(12) 0.1053(4) 0.039(3) Uiso 0.478(6) d PD 1
H5A H 0.1361(12) 0.2261(12) 0.1254(4) 0.046 Uiso 0.478(6) calc PR 1
H5B H 0.1702(12) 0.1923(12) 0.0827(4) 0.046 Uiso 0.478(6) calc PR 1
C6 C 0.2962(15) 0.2520(16) 0.1261(5) 0.061(5) Uiso 0.478(6) d PD 1
H6A H 0.2751(15) 0.1789(16) 0.1375(5) 0.092 Uiso 0.478(6) calc PR 1
H6B H 0.3220(15) 0.3069(16) 0.1484(5) 0.092 Uiso 0.478(6) calc PR 1
H6C H 0.3559(15) 0.2732(16) 0.1059(5) 0.092 Uiso 0.478(6) calc PR 1
C1' C 0.2803(11) 0.4025(10) 0.0339(3) 0.031(3) Uiso 0.522(6) d PD 2
H1'A H 0.2176(11) 0.3975(10) 0.0178(3) 0.037 Uiso 0.522(6) calc PR 2
H1'B H 0.3423(11) 0.4799(10) 0.0318(3) 0.037 Uiso 0.522(6) calc PR 2
C2' C 0.3178(14) 0.3251(13) 0.0131(5) 0.054(4) Uiso 0.522(6) d PD 2
H2'A H 0.3385(14) 0.3478(13) -0.0156(5) 0.081 Uiso 0.522(6) calc PR 2
H2'B H 0.2566(14) 0.2481(13) 0.0140(5) 0.081 Uiso 0.522(6) calc PR 2
H2'C H 0.3818(14) 0.3309(13) 0.0280(5) 0.081 Uiso 0.522(6) calc PR 2
C3' C 0.1071(10) 0.2632(11) 0.0900(3) 0.035(3) Uiso 0.522(6) d PD 2
H3'A H 0.0544(10) 0.2872(11) 0.0809(3) 0.042 Uiso 0.522(6) calc PR 2
H3'B H 0.1011(10) 0.2062(11) 0.0703(3) 0.042 Uiso 0.522(6) calc PR 2
C4' C 0.0694(13) 0.2089(13) 0.1315(4) 0.048(4) Uiso 0.522(6) d PD 2
H4'A H -0.0067(13) 0.1465(13) 0.1294(4) 0.072 Uiso 0.522(6) calc PR 2
H4'B H 0.0717(13) 0.2630(13) 0.1514(4) 0.072 Uiso 0.522(6) calc PR 2
H4'C H 0.1186(13) 0.1817(13) 0.1408(4) 0.072 Uiso 0.522(6) calc PR 2
C5' C 0.3293(12) 0.3017(11) 0.1040(4) 0.041(3) Uiso 0.522(6) d PD 2
H5'A H 0.4091(12) 0.3585(11) 0.1040(4) 0.049 Uiso 0.522(6) calc PR 2
H5'B H 0.3085(12) 0.2738(11) 0.1326(4) 0.049 Uiso 0.522(6) calc PR 2
C6' C 0.3119(13) 0.2052(12) 0.0761(4) 0.051(4) Uiso 0.522(6) d PD 2
H6'A H 0.3571(13) 0.1742(12) 0.0862(4) 0.076 Uiso 0.522(6) calc PR 2
H6'B H 0.3342(13) 0.2324(12) 0.0478(4) 0.076 Uiso 0.522(6) calc PR 2
H6'C H 0.2334(13) 0.1476(12) 0.0764(4) 0.076 Uiso 0.522(6) calc PR 2
F1 F 0.6667 0.3333 0.3825(2) 0.053(2) Uiso 1 d S .
F2 F 0.7872(15) 0.4432(16) 0.3339(5) 0.050(3) Uiso 0.33 d P .
F3 F 0.6087(22) 0.4076(20) 0.3391(4) 0.047(3) Uiso 0.33 d P .
C1S C 0.6625(44) 0.3876(32) 0.1108(8) 0.199(14) Uiso 0.67 d PD .
C2S C 0.6138(33) 0.3827(33) 0.0738(9) 0.203(15) Uiso 0.67 d PD .
O1S O 0.7016(40) 0.3955(29) 0.0474(10) 0.178(16) Uiso 0.33 d PD .

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
W1 0.0301(2) 0.01441(13) 0.01617(13) -0.00141(8) 0.00024(8) 0.00956(11)
S1 0.0250(8) 0.0250(8) 0.0155(10) 0.000 0.000 0.0125(4)
S2 0.0597(12) 0.0826(15) 0.0245(8) -0.0067(8) -0.0026(7) 0.0621(12)
P1 0.0624(14) 0.0208(9) 0.0339(9) -0.0104(7) 0.0162(9) 0.0019(9)
P2 0.0248(13) 0.0248(13) 0.031(2) 0.000 0.000 0.0124(6)

_refine_diff_density_max    1.665
_refine_diff_density_min   -1.526
_refine_diff_density_rms    0.218
_cod_database_code 1004003