#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004001.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.'
_publ_contact_author
; 
Prof. Francis J. DiSalvo 
Department of Chemistry and Chemical Biology 
Cornell University 
Ithaca, NY 14853 
;
_publ_contact_author_email       fjd3@cornell.edu
_publ_contact_author_fax         607-255-4137
_publ_contact_author_phone       607-255-7238
_publ_section_title
;
Synthesis, Characterization, and Ligand Exchange Studies of W₆S₈L₆ 
Cluster Compounds
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2666
_journal_page_last               2674
_journal_paper_doi               10.1021/ic001314q
_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       'ω 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      ?
_exptl_crystal_density_method    .
_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/[σ²(Fo²)+(0.0273P)²+0.0000P] where P=(Fo²+2Fc²)/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)
_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_original_sg_symbol_H-M      'C 2/c'
_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_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'
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
S1 W1 S3 172.80(2) . . ?
S1 W1 S2 89.93(2) . . ?
S3 W1 S2 89.69(3) . . ?
S1 W1 S4 89.72(3) . . ?
S3 W1 S4 89.70(3) . . ?
S2 W1 S4 172.36(2) . . ?
S1 W1 P1 92.37(3) . . ?
S3 W1 P1 94.83(3) . . ?
S2 W1 P1 92.78(2) . . ?
S4 W1 P1 94.86(3) . . ?
S1 W1 W2 57.010(18) . . ?
S3 W1 W2 117.167(19) . . ?
S2 W1 W2 57.117(17) . . ?
S4 W1 W2 116.733(18) . . ?
P1 W1 W2 133.43(2) . . ?
S1 W1 W3 117.054(18) . 7_566 ?
S3 W1 W3 57.117(18) . 7_566 ?
S2 W1 W3 57.000(16) . 7_566 ?
S4 W1 W3 116.681(17) . 7_566 ?
P1 W1 W3 135.265(19) . 7_566 ?
W2 W1 W3 60.092(4) . 7_566 ?
S1 W1 W3 56.944(17) . . ?
S3 W1 W3 117.131(17) . . ?
S2 W1 W3 117.027(17) . . ?
S4 W1 W3 56.827(18) . . ?
P1 W1 W3 134.665(19) . . ?
W2 W1 W3 59.960(4) . . ?
W3 W1 W3 90.029(6) 7_566 . ?
S1 W1 W2 116.950(17) . 7_566 ?
S3 W1 W2 57.121(17) . 7_566 ?
S2 W1 W2 116.887(17) . 7_566 ?
S4 W1 W2 56.801(17) . 7_566 ?
P1 W1 W2 136.57(2) . 7_566 ?
W2 W1 W2 89.999(5) . 7_566 ?
W3 W1 W2 59.930(5) 7_566 7_566 ?
W3 W1 W2 60.050(4) . 7_566 ?
S4 W2 S1 172.62(3) 7_566 . ?
S4 W2 S3 89.84(2) 7_566 7_566 ?
S1 W2 S3 90.00(2) . 7_566 ?
S4 W2 S2 89.34(2) 7_566 . ?
S1 W2 S2 89.88(2) . . ?
S3 W2 S2 172.64(3) 7_566 . ?
S4 W2 P2 94.30(3) 7_566 . ?
S1 W2 P2 93.08(3) . . ?
S3 W2 P2 91.99(3) 7_566 . ?
S2 W2 P2 95.37(3) . . ?
S4 W2 W3 117.201(18) 7_566 . ?
S1 W2 W3 56.962(17) . . ?
S3 W2 W3 57.086(19) 7_566 . ?
S2 W2 W3 117.125(18) . . ?
P2 W2 W3 133.254(19) . . ?
S4 W2 W1 116.874(19) 7_566 . ?
S1 W2 W1 56.936(18) . . ?
S3 W2 W1 117.095(19) 7_566 . ?
S2 W2 W1 57.110(18) . . ?
P2 W2 W1 135.682(19) . . ?
W3 W2 W1 60.064(4) . . ?
S4 W2 W1 57.237(18) 7_566 7_566 ?
S1 W2 W1 116.925(18) . 7_566 ?
S3 W2 W1 56.903(18) 7_566 7_566 ?
S2 W2 W1 116.886(17) . 7_566 ?
P2 W2 W1 134.270(19) . 7_566 ?
W3 W2 W1 60.015(4) . 7_566 ?
W1 W2 W1 89.999(5) . 7_566 ?
S4 W2 W3 56.919(18) 7_566 7_566 ?
S1 W2 W3 116.876(18) . 7_566 ?
S3 W2 W3 116.829(18) 7_566 7_566 ?
S2 W2 W3 56.960(17) . 7_566 ?
P2 W2 W3 136.707(19) . 7_566 ?
W3 W2 W3 90.029(6) . 7_566 ?
W1 W2 W3 59.988(5) . 7_566 ?
W1 W2 W3 59.966(4) 7_566 7_566 ?
S1 W3 S4 89.97(3) . . ?
S1 W3 S2 172.70(2) . 7_566 ?
S4 W3 S2 89.40(2) . 7_566 ?
S1 W3 S3 90.04(3) . 7_566 ?
S4 W3 S3 172.61(2) . 7_566 ?
S2 W3 S3 89.65(3) 7_566 7_566 ?
S1 W3 P3 91.27(3) . . ?
S4 W3 P3 92.06(3) . . ?
S2 W3 P3 96.03(3) 7_566 . ?
S3 W3 P3 95.33(3) 7_566 . ?
S1 W3 W2 57.008(17) . . ?
S4 W3 W2 117.156(17) . . ?
S2 W3 W2 117.132(17) 7_566 . ?
S3 W3 W2 57.109(17) 7_566 . ?
P3 W3 W2 134.31(2) . . ?
S1 W3 W1 117.009(18) . 7_566 ?
S4 W3 W1 116.778(17) . 7_566 ?
S2 W3 W1 57.122(17) 7_566 7_566 ?
S3 W3 W1 56.924(17) 7_566 7_566 ?
P3 W3 W1 137.89(2) . 7_566 ?
W2 W3 W1 60.053(5) . 7_566 ?
S1 W3 W1 56.916(18) . . ?
S4 W3 W1 57.235(17) . . ?
S2 W3 W1 117.029(17) 7_566 . ?
S3 W3 W1 117.030(17) 7_566 . ?
P3 W3 W1 132.13(2) . . ?
W2 W3 W1 59.976(5) . . ?
W1 W3 W1 89.970(6) 7_566 . ?
S1 W3 W2 116.855(18) . 7_566 ?
S4 W3 W2 56.894(17) . 7_566 ?
S2 W3 W2 57.085(17) 7_566 7_566 ?
S3 W3 W2 116.800(18) 7_566 7_566 ?
P3 W3 W2 135.58(2) . 7_566 ?
W2 W3 W2 89.970(5) . 7_566 ?
W1 W3 W2 59.918(4) 7_566 7_566 ?
W1 W3 W2 59.983(4) . 7_566 ?
W1 S1 W3 66.140(18) . . ?
W1 S1 W2 66.054(17) . . ?
W3 S1 W2 66.030(18) . . ?
W3 S2 W1 65.878(18) 7_566 . ?
W3 S2 W2 65.953(17) 7_566 . ?
W1 S2 W2 65.773(18) . . ?
W1 S3 W3 65.960(19) . 7_566 ?
W1 S3 W2 65.977(18) . 7_566 ?
W3 S3 W2 65.803(18) 7_566 7_566 ?
W2 S4 W3 66.186(18) 7_566 . ?
W2 S4 W1 65.962(18) 7_566 . ?
W3 S4 W1 65.938(19) . . ?
C11' P1 C109 91.3(4) . . ?
C11' P1 C105 111.4(4) . . ?
C109 P1 C105 104.53(15) . . ?
C11' P1 C101 16.7(3) . . ?
C109 P1 C101 106.5(3) . . ?
C105 P1 C101 100.1(3) . . ?
C11' P1 W1 116.7(4) . . ?
C109 P1 W1 114.53(11) . . ?
C105 P1 W1 115.29(10) . . ?
C101 P1 W1 114.4(3) . . ?
C21' P2 C205 92.3(7) . . ?
C21' P2 C209 108.0(11) . . ?
C205 P2 C209 104.05(16) . . ?
C21' P2 C201 12.8(7) . . ?
C205 P2 C201 104.9(2) . . ?
C209 P2 C201 102.6(4) . . ?
C21' P2 W2 120.2(11) . . ?
C205 P2 W2 115.09(12) . . ?
C209 P2 W2 114.26(11) . . ?
C201 P2 W2 114.5(4) . . ?
C35' P3 C301 84.5(6) . . ?
C35' P3 C309 106.1(5) . . ?
C301 P3 C309 106.6(4) . . ?
C35' P3 C305 16.7(3) . . ?
C301 P3 C305 101.0(6) . . ?
C309 P3 C305 103.0(3) . . ?
C35' P3 C31' 97.9(6) . . ?
C301 P3 C31' 13.5(5) . . ?
C309 P3 C31' 101.1(5) . . ?
C305 P3 C31' 114.5(5) . . ?
C35' P3 W3 122.6(4) . . ?
C301 P3 W3 117.8(4) . . ?
C309 P3 W3 114.74(10) . . ?
C305 P3 W3 111.8(2) . . ?
C31' P3 W3 111.1(4) . . ?
C102 C101 P1 116.4(6) . . ?
C101 C102 C103 113.8(7) . . ?
C104 C103 C102 112.2(7) . . ?
C12' C11' P1 113.8(8) . . ?
C11' C12' C13' 107.0(9) . . ?
C14' C13' C12' 104.3(6) . . ?
C106 C105 P1 117.3(2) . . ?
C107 C106 C105 113.8(3) . . ?
C108 C107 C106 113.5(4) . . ?
C110 C109 P1 115.7(2) . . ?
C109 C110 C111 111.8(3) . . ?
C112 C111 C110 113.1(4) . . ?
C202 C201 P2 115.0(6) . . ?
C203 C202 C201 115.6(6) . . ?
C204 C203 C202 114.3(7) . . ?
C22' C21' P2 112.5(16) . . ?
C23' C22' C21' 113.7(19) . . ?
C24' C23' C22' 116.6(18) . . ?
C206 C205 P2 115.0(2) . . ?
C27' C206 C205 112.5(7) . . ?
C27' C206 C207 29.0(9) . . ?
C205 C206 C207 114.5(6) . . ?
C208 C207 C206 108.7(10) . . ?
C28' C27' C206 122(2) . . ?
C210 C209 P2 117.5(2) . . ?
C211 C210 C209 113.9(3) . . ?
C210 C211 C212 112.9(4) . . ?
C302 C301 P3 111.0(7) . . ?
C303 C302 C301 114.0(8) . . ?
C302 C303 C304 113.5(8) . . ?
C32' C31' P3 116.4(10) . . ?
C31' C32' C33' 109.6(11) . . ?
C34' C33' C32' 111.7(12) . . ?
C306 C305 P3 115.0(5) . . ?
C307 C306 C305 113.8(7) . . ?
C308 C307 C306 113.7(7) . . ?
C36' C35' P3 110.9(7) . . ?
C37' C36' C35' 112.7(9) . . ?
C38' C37' C36' 112.7(9) . . ?
C310 C309 P3 116.5(2) . . ?
C311 C310 C309 113.6(3) . . ?
C312 C311 C310 113.7(3) . . ?
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
W1 S1 2.4522(7) . ?
W1 S3 2.4553(7) . ?
W1 S2 2.4624(7) . ?
W1 S4 2.4649(7) . ?
W1 P1 2.5202(8) . ?
W1 W2 2.67417(19) . ?
W1 W3 2.67604(17) 7_566 ?
W1 W3 2.67655(17) . ?
W1 W2 2.67701(18) 7_566 ?
W2 S4 2.4527(7) 7_566 ?
W2 S1 2.4543(7) . ?
W2 S3 2.4614(7) 7_566 ?
W2 S2 2.4626(7) . ?
W2 P2 2.5172(8) . ?
W2 W3 2.67374(19) . ?
W2 W1 2.67702(18) 7_566 ?
W2 W3 2.67884(18) 7_566 ?
W3 S1 2.4530(7) . ?
W3 S4 2.4535(8) . ?
W3 S2 2.4590(7) 7_566 ?
W3 S3 2.4607(8) 7_566 ?
W3 P3 2.5179(8) . ?
W3 W1 2.67599(18) 7_566 ?
W3 W2 2.67882(18) 7_566 ?
S2 W3 2.4591(7) 7_566 ?
S3 W3 2.4607(8) 7_566 ?
S3 W2 2.4614(7) 7_566 ?
S4 W2 2.4528(7) 7_566 ?
P1 C11' 1.822(15) . ?
P1 C109 1.826(3) . ?
P1 C105 1.833(3) . ?
P1 C101 1.847(10) . ?
P2 C21' 1.83(4) . ?
P2 C205 1.829(3) . ?
P2 C209 1.836(3) . ?
P2 C201 1.842(13) . ?
P3 C35' 1.709(12) . ?
P3 C301 1.749(11) . ?
P3 C309 1.834(3) . ?
P3 C305 1.943(9) . ?
P3 C31' 1.994(15) . ?
C101 C102 1.511(10) . ?
C102 C103 1.535(10) . ?
C103 C104 1.450(14) . ?
C11' C12' 1.511(14) . ?
C12' C13' 1.668(13) . ?
C13' C14' 1.5039 . ?
C105 C106 1.520(4) . ?
C106 C107 1.508(5) . ?
C107 C108 1.508(5) . ?
C109 C110 1.516(5) . ?
C110 C111 1.523(5) . ?
C111 C112 1.496(6) . ?
C201 C202 1.516(9) . ?
C202 C203 1.504(8) . ?
C203 C204 1.486(13) . ?
C21' C22' 1.53(3) . ?
C22' C23' 1.53(3) . ?
C23' C24' 1.41(3) . ?
C205 C206 1.527(5) . ?
C206 C27' 1.521(16) . ?
C206 C207 1.561(11) . ?
C207 C208 1.557(19) . ?
C27' C28' 1.38(3) . ?
C209 C210 1.524(5) . ?
C210 C211 1.502(5) . ?
C211 C212 1.507(6) . ?
C301 C302 1.542(11) . ?
C302 C303 1.494(12) . ?
C303 C304 1.500(12) . ?
C31' C32' 1.554(15) . ?
C32' C33' 1.57(2) . ?
C33' C34' 1.522(15) . ?
C305 C306 1.544(9) . ?
C306 C307 1.505(10) . ?
C307 C308 1.501(12) . ?
C35' C36' 1.540(12) . ?
C36' C37' 1.520(13) . ?
C37' C38' 1.520(15) . ?
C309 C310 1.532(4) . ?
C310 C311 1.526(5) . ?
C311 C312 1.503(5) . ?
