#------------------------------------------------------------------------------
#$Date: 2011-01-03 14:48:23 +0200 (Mon, 03 Jan 2011) $
#$Revision: 5312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004001.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_1004001
loop_
_publ_author_name
'Jin, Song.'
'Zhou, Ran.'
'Scheuer, Ellen. M.'
'Adamchuk, Jennifer.'
'Rayburn, Lori. L.'
'DiSalvo, Francis. J.'
_journal_name_full
;
Inorganic Chemistry
;
_journal_page_first              2666
_journal_page_last               2674
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'W6 S8 (PC12H27)6'
_chemical_formula_sum            'C72 H162 P6 S8 W6'
_chemical_formula_weight         2573.42
_chemical_melting_point          ?
_chemical_name_common            'Tungsten sulfide cluster with tri-n-'
_chemical_name_systematic
;
octakis(mu!3$-sulfido)-hexakis(tri-n-butylphosphine)
-hexa-tungsten
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.3240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6648(12)
_cell_length_b                   19.8619(9)
_cell_length_c                   20.1365(10)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     9599.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            67732
_diffrn_reflns_theta_full        33.22
_diffrn_reflns_theta_max         33.22
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    7.469
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.529617
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      'NOT MEASURED'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.396
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         17073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                13885
_reflns_number_total             17073
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1004001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
W1 W 0.221998(5) 0.661077(5) 0.487536(5) 0.01761(3) Uani 1 1 d . . .
W2 W 0.318507(5) 0.720290(5) 0.483260(5) 0.01700(3) Uani 1 1 d . . .
W3 W 0.277213(5) 0.732942(5) 0.594292(5) 0.01748(3) Uani 1 1 d . . .
S1 S 0.31176(3) 0.62583(3) 0.55952(4) 0.02175(14) Uani 1 1 d . . .
S2 S 0.26217(3) 0.65700(3) 0.38643(4) 0.02124(14) Uani 1 1 d . . .
S3 S 0.13662(3) 0.71088(4) 0.41763(4) 0.02330(14) Uani 1 1 d . . .
S4 S 0.18644(3) 0.68070(4) 0.59069(4) 0.02235(14) Uani 1 1 d . . .
P1 P 0.18736(4) 0.54149(4) 0.47100(4) 0.02516(16) Uani 1 1 d . . .
P2 P 0.41114(3) 0.68164(4) 0.46487(4) 0.02415(15) Uani 1 1 d . . .
P3 P 0.31241(4) 0.70392(5) 0.71849(4) 0.03089(19) Uani 1 1 d . . .
C101 C 0.1333(4) 0.5201(4) 0.5175(5) 0.0234(16) Uani 0.533(8) 1 d P A 1
H10A H 0.1237 0.4719 0.5093 0.028 Uiso 0.533(8) 1 calc PR A 1
H10B H 0.1495 0.5255 0.5669 0.028 Uiso 0.533(8) 1 calc PR A 1
C102 C 0.0800(3) 0.5605(3) 0.4994(4) 0.0297(15) Uani 0.533(8) 1 d P A 1
H10C H 0.0610 0.5508 0.4514 0.036 Uiso 0.533(8) 1 calc PR A 1
H10Z H 0.0895 0.6090 0.5026 0.036 Uiso 0.533(8) 1 calc PR A 1
C103 C 0.0396(3) 0.5458(4) 0.5453(4) 0.046(2) Uani 0.533(8) 1 d P A 1
H10D H 0.0044 0.5707 0.5277 0.056 Uiso 0.533(8) 1 calc PR A 1
H10E H 0.0308 0.4971 0.5433 0.056 Uiso 0.533(8) 1 calc PR A 1
C104 C 0.0624(4) 0.5650(6) 0.6156(6) 0.061(3) Uani 0.533(8) 1 d P A 1
H10F H 0.0352 0.5551 0.6429 0.091 Uiso 0.533(8) 1 calc PR A 1
H10G H 0.0708 0.6133 0.6179 0.091 Uiso 0.533(8) 1 calc PR A 1
H10H H 0.0967 0.5395 0.6336 0.091 Uiso 0.533(8) 1 calc PR A 1
C11' C 0.1512(5) 0.5088(7) 0.5335(7) 0.038(3) Uani 0.467(8) 1 d P A 2
H11H H 0.1430 0.4605 0.5240 0.046 Uiso 0.467(8) 1 calc PR A 2
H11I H 0.1763 0.5122 0.5795 0.046 Uiso 0.467(8) 1 calc PR A 2
C12' C 0.0974(5) 0.5450(5) 0.5340(6) 0.050(3) Uani 0.467(8) 1 d P A 2
H12A H 0.0694 0.5362 0.4910 0.060 Uiso 0.467(8) 1 calc PR A 2
H12Z H 0.1039 0.5942 0.5384 0.060 Uiso 0.467(8) 1 calc PR A 2
C13' C 0.0750(5) 0.5158(5) 0.6005(5) 0.090(5) Uani 0.467(8) 1 d P A 2
H13A H 0.0616 0.4689 0.5925 0.03(2) Uiso 0.467(8) 1 calc PR A 2
H13B H 0.1051 0.5172 0.6426 0.25(11) Uiso 0.467(8) 1 calc PR A 2
C14' C 0.0282(5) 0.5624(5) 0.6060(5) 0.082(5) Uani 0.467(8) 1 d PR A 2
H14A H 0.0124 0.5484 0.6443 0.099 Uiso 0.467(8) 1 calc PR A 2
H14B H -0.0008 0.5607 0.5636 0.099 Uiso 0.467(8) 1 calc PR A 2
H14C H 0.0425 0.6085 0.6137 0.099 Uiso 0.467(8) 1 calc PR A 2
C105 C 0.15063(15) 0.51964(15) 0.38377(17) 0.0318(7) Uani 1 1 d . A .
H10I H 0.1173 0.5488 0.3710 0.038 Uiso 1 1 calc R . .
H10Y H 0.1752 0.5310 0.3529 0.038 Uiso 1 1 calc R . .
C106 C 0.13194(17) 0.44700(17) 0.37022(19) 0.0426(9) Uani 1 1 d . . .
H10J H 0.1652 0.4175 0.3806 0.051 Uiso 1 1 calc R A .
H10K H 0.1080 0.4346 0.4016 0.051 Uiso 1 1 calc R . .
C107 C 0.10028(19) 0.4340(2) 0.2979(2) 0.0516(11) Uani 1 1 d . A .
H10L H 0.0659 0.4615 0.2883 0.062 Uiso 1 1 calc R . .
H10M H 0.1233 0.4487 0.2663 0.062 Uiso 1 1 calc R . .
C108 C 0.0847(2) 0.3611(2) 0.2838(2) 0.0760(18) Uani 1 1 d . . .
H10N H 0.0642 0.3561 0.2362 0.114 Uiso 1 1 calc R A .
H10O H 0.0611 0.3463 0.3141 0.114 Uiso 1 1 calc R . .
H10P H 0.1185 0.3336 0.2919 0.114 Uiso 1 1 calc R . .
C109 C 0.24167(15) 0.47756(15) 0.49410(17) 0.0333(8) Uani 1 1 d . A .
H10Q H 0.2599 0.4831 0.5430 0.040 Uiso 1 1 calc R . .
H10R H 0.2237 0.4327 0.4886 0.040 Uiso 1 1 calc R . .
C110 C 0.28632(15) 0.47870(16) 0.45350(17) 0.0333(8) Uani 1 1 d . . .
H11A H 0.2982 0.5258 0.4491 0.040 Uiso 1 1 calc R A .
H11B H 0.2706 0.4611 0.4071 0.040 Uiso 1 1 calc R . .
C111 C 0.33680(18) 0.4367(2) 0.4873(2) 0.0528(11) Uani 1 1 d . A .
H11C H 0.3520 0.4539 0.5340 0.063 Uiso 1 1 calc R . .
H11D H 0.3248 0.3896 0.4912 0.063 Uiso 1 1 calc R . .
C112 C 0.38193(18) 0.4376(2) 0.4487(3) 0.0576(12) Uani 1 1 d . . .
H11E H 0.4133 0.4099 0.4728 0.086 Uiso 1 1 calc R A .
H11F H 0.3946 0.4839 0.4454 0.086 Uiso 1 1 calc R . .
H11G H 0.3675 0.4194 0.4028 0.086 Uiso 1 1 calc R . .
C201 C 0.4087(5) 0.6477(5) 0.3791(6) 0.0270(17) Uani 0.734(12) 1 d P B 1
H20A H 0.4459 0.6295 0.3784 0.032 Uiso 0.734(12) 1 calc PR B 1
H20B H 0.3820 0.6096 0.3707 0.032 Uiso 0.734(12) 1 calc PR B 1
C202 C 0.3920(3) 0.6979(3) 0.3214(3) 0.0305(12) Uani 0.734(12) 1 d P B 1
H20C H 0.3598 0.7242 0.3289 0.037 Uiso 0.734(12) 1 calc PR B 1
H20D H 0.4232 0.7297 0.3235 0.037 Uiso 0.734(12) 1 calc PR B 1
C203 C 0.3766(3) 0.6683(3) 0.2508(3) 0.0493(19) Uani 0.734(12) 1 d P B 1
H20E H 0.3465 0.6349 0.2490 0.059 Uiso 0.734(12) 1 calc PR B 1
H20F H 0.3617 0.7046 0.2179 0.059 Uiso 0.734(12) 1 calc PR B 1
C204 C 0.4236(6) 0.6351(7) 0.2287(5) 0.174(8) Uani 0.734(12) 1 d P B 1
H20G H 0.4104 0.6172 0.1825 0.261 Uiso 0.734(12) 1 calc PR B 1
H20H H 0.4380 0.5981 0.2601 0.261 Uiso 0.734(12) 1 calc PR B 1
H20I H 0.4532 0.6680 0.2292 0.261 Uiso 0.734(12) 1 calc PR B 1
C21' C 0.4144(14) 0.6309(13) 0.3902(18) 0.027(4) Uani 0.266(12) 1 d P B 2
H21F H 0.4516 0.6094 0.3977 0.032 Uiso 0.266(12) 1 calc PR B 2
H21G H 0.3862 0.5946 0.3849 0.032 Uiso 0.266(12) 1 calc PR B 2
C22' C 0.4042(8) 0.6725(11) 0.3247(9) 0.037(4) Uani 0.266(12) 1 d P B 2
H22A H 0.3672 0.6942 0.3176 0.044 Uiso 0.266(12) 1 calc PR B 2
H22B H 0.4325 0.7087 0.3303 0.044 Uiso 0.266(12) 1 calc PR B 2
C23' C 0.4065(8) 0.6313(9) 0.2611(9) 0.050(5) Uani 0.266(12) 1 d P B 2
H23A H 0.4412 0.6045 0.2713 0.060 Uiso 0.266(12) 1 calc PR B 2
H23B H 0.3749 0.5992 0.2525 0.060 Uiso 0.266(12) 1 calc PR B 2
C24' C 0.4045(10) 0.6679(14) 0.2005(10) 0.083(8) Uani 0.266(12) 1 d P B 2
H24A H 0.4035 0.6365 0.1627 0.099 Uiso 0.266(12) 1 calc PR B 2
H24B H 0.4376 0.6965 0.2063 0.099 Uiso 0.266(12) 1 calc PR B 2
H24C H 0.3710 0.6962 0.1904 0.099 Uiso 0.266(12) 1 calc PR B 2
C205 C 0.44569(15) 0.61636(17) 0.52372(18) 0.0344(7) Uani 1 1 d . B .
H20J H 0.4201 0.5776 0.5208 0.041 Uiso 1 1 calc R . .
H20K H 0.4790 0.6007 0.5085 0.041 Uiso 1 1 calc R . .
C206 C 0.46383(18) 0.6381(2) 0.59829(19) 0.0463(10) Uani 1 1 d . . .
H20L H 0.4302 0.6485 0.6153 0.056 Uiso 0.52(2) 1 calc PR B 1
H20M H 0.4858 0.6801 0.6007 0.056 Uiso 0.52(2) 1 calc PR B 1
H20R H 0.5004 0.6610 0.6056 0.056 Uiso 0.48(2) 1 calc PR B 2
H20S H 0.4366 0.6709 0.6083 0.056 Uiso 0.48(2) 1 calc PR B 2
C207 C 0.4992(5) 0.5848(7) 0.6465(6) 0.057(3) Uani 0.52(2) 1 d P B 1
H20N H 0.5321 0.5718 0.6290 0.068 Uiso 0.52(2) 1 calc PR B 1
H20X H 0.5126 0.6040 0.6928 0.068 Uiso 0.52(2) 1 calc PR B 1
C208 C 0.4622(7) 0.5219(6) 0.6497(6) 0.068(4) Uani 0.52(2) 1 d P B 1
H20P H 0.4834 0.4890 0.6817 0.102 Uiso 0.52(2) 1 calc PR B 1
H20Q H 0.4510 0.5016 0.6042 0.102 Uiso 0.52(2) 1 calc PR B 1
H20R H 0.4289 0.5355 0.6651 0.102 Uiso 0.52(2) 1 calc PR B 1
C27' C 0.4685(12) 0.5791(9) 0.6475(7) 0.090(7) Uani 0.48(2) 1 d P B 2
H27A H 0.4817 0.5976 0.6941 0.108 Uiso 0.48(2) 1 calc PR B 2
H27B H 0.4302 0.5623 0.6443 0.108 Uiso 0.48(2) 1 calc PR B 2
C28' C 0.5010(12) 0.5240(8) 0.6425(8) 0.117(9) Uani 0.48(2) 1 d P B 2
H28A H 0.4951 0.4893 0.6747 0.175 Uiso 0.48(2) 1 calc PR B 2
H28B H 0.5404 0.5374 0.6534 0.175 Uiso 0.48(2) 1 calc PR B 2
H28C H 0.4909 0.5061 0.5960 0.175 Uiso 0.48(2) 1 calc PR B 2
C209 C 0.46358(13) 0.74862(16) 0.47293(18) 0.0300(7) Uani 1 1 d . B .
H20O H 0.4489 0.7834 0.4382 0.036 Uiso 1 1 calc R . .
H20W H 0.4675 0.7699 0.5182 0.036 Uiso 1 1 calc R . .
C210 C 0.52155(15) 0.72880(19) 0.4654(2) 0.0405(8) Uani 1 1 d . . .
H20S H 0.5375 0.6958 0.5014 0.049 Uiso 1 1 calc R B .
H20T H 0.5181 0.7063 0.4207 0.049 Uiso 1 1 calc R . .
C211 C 0.56111(17) 0.7870(2) 0.4700(2) 0.0517(11) Uani 1 1 d . B .
H21A H 0.5650 0.8093 0.5149 0.062 Uiso 1 1 calc R . .
H21B H 0.5452 0.8203 0.4342 0.062 Uiso 1 1 calc R . .
C212 C 0.61794(18) 0.7662(3) 0.4618(3) 0.0619(13) Uani 1 1 d . . .
H21C H 0.6419 0.8060 0.4652 0.093 Uiso 1 1 calc R B .
H21D H 0.6145 0.7450 0.4170 0.093 Uiso 1 1 calc R . .
H21E H 0.6343 0.7341 0.4977 0.093 Uiso 1 1 calc R . .
C301 C 0.3311(6) 0.6203(6) 0.7393(5) 0.033(2) Uani 0.64(3) 1 d P C 1
H30A H 0.3577 0.6049 0.7123 0.040 Uiso 0.64(3) 1 calc PR C 1
H30B H 0.3500 0.6173 0.7883 0.040 Uiso 0.64(3) 1 calc PR C 1
C302 C 0.2795(7) 0.5741(5) 0.7247(6) 0.039(3) Uani 0.64(3) 1 d P C 1
H30C H 0.2536 0.5894 0.7526 0.047 Uiso 0.64(3) 1 calc PR C 1
H30D H 0.2601 0.5788 0.6761 0.047 Uiso 0.64(3) 1 calc PR C 1
C303 C 0.2925(9) 0.5014(5) 0.7395(5) 0.051(4) Uani 0.64(3) 1 d P C 1
H30E H 0.3132 0.4967 0.7876 0.062 Uiso 0.64(3) 1 calc PR C 1
H30F H 0.3171 0.4854 0.7102 0.062 Uiso 0.64(3) 1 calc PR C 1
C304 C 0.2418(9) 0.4574(5) 0.7277(7) 0.062(4) Uani 0.64(3) 1 d P C 1
H30G H 0.2530 0.4105 0.7383 0.093 Uiso 0.64(3) 1 calc PR C 1
H30H H 0.2215 0.4607 0.6799 0.093 Uiso 0.64(3) 1 calc PR C 1
H30I H 0.2176 0.4721 0.7573 0.093 Uiso 0.64(3) 1 calc PR C 1
C31' C 0.3148(7) 0.6045(8) 0.7326(7) 0.016(2) Uani 0.36(3) 1 d P C 2
H31H H 0.3410 0.5852 0.7071 0.019 Uiso 0.36(3) 1 calc PR C 2
H31Z H 0.3304 0.5955 0.7816 0.019 Uiso 0.36(3) 1 calc PR C 2
C32' C 0.2585(8) 0.5665(9) 0.7105(9) 0.026(3) Uani 0.36(3) 1 d P C 2
H32A H 0.2437 0.5714 0.6607 0.031 Uiso 0.36(3) 1 calc PR C 2
H32B H 0.2311 0.5861 0.7340 0.031 Uiso 0.36(3) 1 calc PR C 2
C33' C 0.2674(8) 0.4899(7) 0.7294(9) 0.032(3) Uani 0.36(3) 1 d P C 2
H33A H 0.2948 0.4707 0.7057 0.038 Uiso 0.36(3) 1 calc PR C 2
H33B H 0.2827 0.4854 0.7791 0.038 Uiso 0.36(3) 1 calc PR C 2
C34' C 0.2131(9) 0.4505(7) 0.7093(8) 0.039(4) Uani 0.36(3) 1 d P C 2
H34A H 0.2202 0.4030 0.7214 0.058 Uiso 0.36(3) 1 calc PR C 2
H34B H 0.1980 0.4544 0.6600 0.058 Uiso 0.36(3) 1 calc PR C 2
H34C H 0.1862 0.4687 0.7335 0.058 Uiso 0.36(3) 1 calc PR C 2
C305 C 0.3817(3) 0.7501(4) 0.7583(4) 0.0340(18) Uani 0.610(10) 1 d P C 1
H30J H 0.3969 0.7315 0.8045 0.041 Uiso 0.610(10) 1 calc PR C 1
H30K H 0.4089 0.7402 0.7303 0.041 Uiso 0.610(10) 1 calc PR C 1
C306 C 0.3768(3) 0.8273(4) 0.7643(4) 0.0363(16) Uani 0.610(10) 1 d P C 1
H30L H 0.3510 0.8444 0.7225 0.044 Uiso 0.610(10) 1 calc PR C 1
H30Z H 0.3602 0.8376 0.8035 0.044 Uiso 0.610(10) 1 calc PR C 1
C307 C 0.4315(3) 0.8638(4) 0.7736(4) 0.058(2) Uani 0.610(10) 1 d P C 1
H30M H 0.4474 0.8546 0.7337 0.069 Uiso 0.610(10) 1 calc PR C 1
H30N H 0.4246 0.9128 0.7748 0.069 Uiso 0.610(10) 1 calc PR C 1
C308 C 0.4733(4) 0.8442(6) 0.8373(5) 0.092(4) Uani 0.610(10) 1 d P C 1
H30O H 0.5075 0.8704 0.8408 0.138 Uiso 0.610(10) 1 calc PR C 1
H30P H 0.4818 0.7961 0.8356 0.138 Uiso 0.610(10) 1 calc PR C 1
H30Q H 0.4579 0.8532 0.8772 0.138 Uiso 0.610(10) 1 calc PR C 1
C35' C 0.3787(5) 0.7217(5) 0.7626(6) 0.025(2) Uani 0.390(10) 1 d P C 2
H35A H 0.3867 0.6972 0.8066 0.030 Uiso 0.390(10) 1 calc PR C 2
H35B H 0.4055 0.7063 0.7361 0.030 Uiso 0.390(10) 1 calc PR C 2
C36' C 0.3862(4) 0.7979(5) 0.7763(5) 0.0246(19) Uani 0.390(10) 1 d P C 2
H36A H 0.3767 0.8222 0.7322 0.030 Uiso 0.390(10) 1 calc PR C 2
H36B H 0.3598 0.8127 0.8037 0.030 Uiso 0.390(10) 1 calc PR C 2
C37' C 0.4451(4) 0.8163(5) 0.8137(6) 0.046(3) Uani 0.390(10) 1 d P C 2
H37A H 0.4554 0.7898 0.8564 0.055 Uiso 0.390(10) 1 calc PR C 2
H37B H 0.4712 0.8041 0.7849 0.055 Uiso 0.390(10) 1 calc PR C 2
C38' C 0.4515(6) 0.8908(6) 0.8310(8) 0.067(4) Uani 0.390(10) 1 d P C 2
H38A H 0.4901 0.9000 0.8552 0.100 Uiso 0.390(10) 1 calc PR C 2
H38B H 0.4263 0.9032 0.8601 0.100 Uiso 0.390(10) 1 calc PR C 2
H38C H 0.4424 0.9173 0.7888 0.100 Uiso 0.390(10) 1 calc PR C 2
C309 C 0.26647(14) 0.72969(16) 0.77369(15) 0.0286(7) Uani 1 1 d . C .
H30R H 0.2629 0.7793 0.7715 0.034 Uiso 1 1 calc R . .
H30S H 0.2290 0.7106 0.7547 0.034 Uiso 1 1 calc R . .
C310 C 0.28445(17) 0.70919(19) 0.84890(17) 0.0401(9) Uani 1 1 d . . .
H31A H 0.2864 0.6595 0.8518 0.048 Uiso 1 1 calc R C .
H31B H 0.3223 0.7269 0.8681 0.048 Uiso 1 1 calc R . .
C311 C 0.24542(17) 0.73457(19) 0.89221(18) 0.0403(9) Uani 1 1 d . C .
H31C H 0.2070 0.7199 0.8709 0.048 Uiso 1 1 calc R . .
H31D H 0.2562 0.7135 0.9379 0.048 Uiso 1 1 calc R . .
C312 C 0.24594(19) 0.8098(2) 0.9005(2) 0.0477(10) Uani 1 1 d . . .
H31E H 0.2202 0.8227 0.9288 0.072 Uiso 1 1 calc R C .
H31F H 0.2343 0.8311 0.8556 0.072 Uiso 1 1 calc R . .
H31G H 0.2837 0.8247 0.9225 0.072 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
W1 0.01963(6) 0.01538(5) 0.01926(5) -0.00059(4) 0.00741(4) -0.00143(4)
W2 0.01750(6) 0.01722(5) 0.01737(5) -0.00004(4) 0.00626(4) 0.00013(4)
W3 0.01970(6) 0.01794(5) 0.01551(5) 0.00054(4) 0.00549(4) 0.00091(4)
S1 0.0252(4) 0.0197(3) 0.0216(3) 0.0028(2) 0.0080(3) 0.0040(3)
S2 0.0242(4) 0.0207(3) 0.0198(3) -0.0031(2) 0.0072(3) -0.0006(2)
S3 0.0191(4) 0.0270(3) 0.0234(3) -0.0045(3) 0.0041(3) -0.0019(3)
S4 0.0260(4) 0.0206(3) 0.0233(3) 0.0013(2) 0.0114(3) -0.0020(3)
P1 0.0318(5) 0.0181(3) 0.0286(4) -0.0015(3) 0.0133(3) -0.0041(3)
P2 0.0211(4) 0.0261(4) 0.0270(4) -0.0009(3) 0.0091(3) 0.0022(3)
P3 0.0338(5) 0.0426(5) 0.0170(4) 0.0040(3) 0.0075(3) 0.0157(4)
C101 0.017(5) 0.019(3) 0.039(5) 0.003(3) 0.016(3) 0.001(3)
C102 0.028(4) 0.031(3) 0.034(4) 0.000(3) 0.014(3) -0.003(3)
C103 0.044(5) 0.042(4) 0.063(5) 0.006(4) 0.032(4) 0.000(3)
C104 0.048(6) 0.069(6) 0.075(7) -0.005(5) 0.035(6) -0.007(5)
C11' 0.028(7) 0.038(6) 0.050(7) 0.000(4) 0.011(5) -0.005(4)
C12' 0.045(6) 0.042(5) 0.057(7) 0.001(4) 0.000(5) -0.019(4)
C13' 0.087(10) 0.124(13) 0.062(8) -0.050(8) 0.025(7) -0.003(9)
C14' 0.136(15) 0.066(8) 0.061(8) -0.006(6) 0.054(10) -0.011(10)
C105 0.034(2) 0.0225(14) 0.0368(18) -0.0027(12) 0.0032(14) -0.0031(12)
C106 0.052(2) 0.0265(16) 0.043(2) -0.0046(14) -0.0026(17) -0.0082(15)
C107 0.062(3) 0.042(2) 0.044(2) -0.0078(17) -0.0041(19) -0.0134(19)
C108 0.111(5) 0.046(3) 0.052(3) -0.016(2) -0.019(3) -0.012(3)
C109 0.046(2) 0.0196(14) 0.0322(17) 0.0040(12) 0.0040(14) -0.0018(13)
C110 0.037(2) 0.0243(15) 0.0360(18) -0.0045(13) 0.0030(14) 0.0078(13)
C111 0.044(3) 0.043(2) 0.069(3) 0.015(2) 0.006(2) 0.0122(18)
C112 0.042(3) 0.047(2) 0.081(3) -0.011(2) 0.007(2) 0.0113(19)
C201 0.030(3) 0.025(5) 0.029(4) 0.001(3) 0.012(3) 0.007(3)
C202 0.033(3) 0.033(3) 0.027(2) 0.000(2) 0.011(2) 0.005(2)
C203 0.069(5) 0.046(3) 0.029(3) -0.004(2) 0.004(3) 0.015(3)
C204 0.228(16) 0.261(17) 0.042(6) 0.027(8) 0.049(8) 0.182(14)
C21' 0.033(12) 0.014(10) 0.036(13) 0.001(7) 0.014(9) -0.001(7)
C22' 0.029(9) 0.042(11) 0.040(9) 0.001(8) 0.010(6) 0.015(7)
C23' 0.043(11) 0.056(11) 0.054(11) 0.019(8) 0.018(8) -0.004(8)
C24' 0.072(16) 0.14(2) 0.035(11) -0.016(12) 0.013(10) 0.008(14)
C205 0.0283(19) 0.0326(17) 0.044(2) 0.0031(14) 0.0112(14) 0.0087(13)
C206 0.046(3) 0.048(2) 0.040(2) 0.0087(17) 0.0001(17) 0.0079(18)
C207 0.018(5) 0.090(8) 0.063(6) 0.035(5) 0.010(4) 0.015(5)
C208 0.071(9) 0.061(7) 0.077(7) 0.042(5) 0.027(6) 0.030(6)
C27' 0.117(18) 0.095(12) 0.054(7) 0.026(7) 0.012(9) 0.053(12)
C28' 0.15(2) 0.101(12) 0.108(12) 0.051(9) 0.047(12) 0.087(13)
C209 0.0201(16) 0.0326(16) 0.0385(18) -0.0018(13) 0.0093(13) -0.0007(12)
C210 0.0266(19) 0.049(2) 0.049(2) 0.0014(17) 0.0169(16) 0.0019(15)
C211 0.028(2) 0.061(3) 0.070(3) 0.010(2) 0.0203(19) -0.0047(18)
C212 0.028(2) 0.091(4) 0.069(3) 0.023(3) 0.015(2) -0.001(2)
C301 0.042(6) 0.030(5) 0.029(3) 0.004(3) 0.011(4) 0.005(4)
C302 0.062(9) 0.031(4) 0.025(4) 0.009(3) 0.014(5) 0.019(5)
C303 0.091(11) 0.027(4) 0.036(4) 0.007(3) 0.015(5) 0.007(5)
C304 0.109(13) 0.032(4) 0.055(6) 0.006(4) 0.035(7) 0.004(6)
C31' 0.017(6) 0.011(5) 0.017(4) 0.003(3) 0.001(4) -0.003(4)
C32' 0.031(8) 0.024(5) 0.021(6) 0.002(4) 0.002(5) 0.002(5)
C33' 0.037(9) 0.015(5) 0.041(7) 0.007(4) 0.004(6) -0.006(5)
C34' 0.052(10) 0.030(5) 0.035(7) 0.004(4) 0.012(6) -0.016(6)
C305 0.030(4) 0.049(5) 0.022(3) 0.008(4) 0.003(2) 0.007(4)
C306 0.034(4) 0.039(4) 0.034(3) -0.004(3) 0.004(3) 0.000(3)
C307 0.046(5) 0.064(5) 0.056(5) 0.001(4) -0.004(3) -0.009(4)
C308 0.069(7) 0.116(10) 0.071(7) 0.003(6) -0.026(5) -0.023(6)
C35' 0.029(5) 0.026(5) 0.021(4) 0.007(4) 0.007(3) 0.002(4)
C36' 0.028(5) 0.016(4) 0.028(4) -0.005(4) 0.003(3) 0.002(3)
C37' 0.019(5) 0.047(6) 0.070(8) -0.022(5) 0.006(5) -0.007(4)
C38' 0.050(8) 0.044(7) 0.104(12) -0.030(7) 0.013(7) -0.019(6)
C309 0.0320(18) 0.0340(16) 0.0211(14) 0.0019(12) 0.0085(12) 0.0095(13)
C310 0.051(2) 0.051(2) 0.0215(16) 0.0055(14) 0.0145(15) 0.0200(18)
C311 0.048(2) 0.053(2) 0.0233(16) 0.0026(15) 0.0155(15) 0.0113(17)
C312 0.058(3) 0.053(2) 0.035(2) -0.0089(17) 0.0165(18) 0.006(2)
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'
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'