#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339578.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_4339578
loop_
_publ_author_name
'Perruchas, Sandrine'
'Flores, Samuel'
'Jousselme, Bruno'
'Lobkovsky, Emil'
'Abruña, Hector'
'Disalvo, Francis J.'
_publ_section_title
;
 [W6S8] octahedral tungsten clusters functionalized with thiophene
 derivatives: toward polymerizable building blocks.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8976
_journal_page_last               8987
_journal_paper_doi               10.1021/ic7010748
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         C156H124P6S20W6
_chemical_formula_sum            'C156 H124 P6 S20 W6'
_chemical_formula_weight         3928.67
_chemical_name_common            '[W6S8(2T-PPh2)6], 6(C6H6)'
_chemical_name_systematic
;
[W6S8(2T-PPh2)6](C6H6)6
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.7200(10)
_cell_angle_beta                 91.078(2)
_cell_angle_gamma                91.837(2)
_cell_formula_units_Z            1
_cell_length_a                   13.9793(9)
_cell_length_b                   16.2266(10)
_cell_length_c                   17.7880(11)
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      36.03
_cell_measurement_theta_min      2.31
_cell_volume                     3630.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            125608
_diffrn_reflns_theta_full        36.22
_diffrn_reflns_theta_max         36.22
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    5.138
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1914
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         6.537
_refine_diff_density_min         -5.034
_refine_diff_density_rms         0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         32665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0885P)²+87.6097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                24558
_reflns_number_total             32665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7010748-file001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.40116(2) 0.57947(2) 0.056365(18) 0.00971(6) Uani 1 1 d . . .
W2 W 0.57655(2) 0.54968(2) 0.100012(18) 0.00999(6) Uani 1 1 d . . .
W3 W 0.55301(2) 0.590275(19) -0.029477(18) 0.00959(6) Uani 1 1 d . . .
S3 S 0.29382(14) 0.44479(16) -0.01353(14) 0.0178(4) Uani 1 1 d . . .
S1 S 0.38773(17) 0.60752(15) -0.06594(14) 0.0196(4) Uani 1 1 d . . .
S4 S 0.43332(16) 0.53419(15) 0.16767(11) 0.0164(4) Uani 1 1 d . . .
S2 S 0.52905(17) 0.69729(12) 0.11320(13) 0.0178(4) Uani 1 1 d . . .
P1A P 0.27758(16) 0.70160(15) 0.12661(14) 0.0164(4) Uani 1 1 d . B .
S1A S 0.2108(3) 0.8388(2) 0.30167(19) 0.0406(8) Uani 1 1 d . . .
S2A S 0.1301(8) 0.8390(5) 0.5350(4) 0.138(4) Uani 1 1 d . . .
C1A C 0.2546(6) 0.7333(6) 0.2358(5) 0.0201(16) Uani 1 1 d . . .
C2A C 0.2590(8) 0.6808(7) 0.2772(7) 0.028(2) Uani 1 1 d . . .
H2A H 0.2812 0.6203 0.2528 0.033 Uiso 1 1 calc R . .
C3A C 0.2281(9) 0.7229(9) 0.3595(7) 0.033(2) Uani 1 1 d . . .
H3A H 0.2271 0.6934 0.3954 0.040 Uiso 1 1 calc R . .
C4A C 0.2002(8) 0.8085(8) 0.3827(6) 0.030(2) Uani 1 1 d . . .
C5A C 0.1640(11) 0.8731(10) 0.4629(8) 0.043(3) Uani 1 1 d . . .
C6A C 0.159(3) 0.9636(15) 0.4943(15) 0.17(2) Uani 1 1 d . . .
H6A H 0.1846 0.9993 0.4682 0.200 Uiso 1 1 calc R . .
C7A C 0.112(3) 1.0017(19) 0.5733(19) 0.155(18) Uani 1 1 d . . .
H7A H 0.0944 1.0638 0.6012 0.186 Uiso 1 1 calc R . .
C8A C 0.0952(19) 0.9420(18) 0.6008(12) 0.091(8) Uani 1 1 d . . .
H8A H 0.0666 0.9548 0.6525 0.109 Uiso 1 1 calc R . .
C9A C 0.3183(7) 0.8109(6) 0.1273(6) 0.0215(17) Uani 1 1 d . . .
C10A C 0.3825(8) 0.8692(7) 0.1885(7) 0.0268(19) Uani 1 1 d . . .
H10A H 0.4018 0.8555 0.2332 0.032 Uiso 1 1 calc R . .
C11A C 0.4189(10) 0.9476(8) 0.1849(9) 0.040(3) Uani 1 1 d . . .
H11A H 0.4631 0.9873 0.2275 0.049 Uiso 1 1 calc R . .
C12A C 0.3927(11) 0.9691(8) 0.1217(10) 0.043(3) Uani 1 1 d . . .
H12A H 0.4178 1.0235 0.1204 0.051 Uiso 1 1 calc R . .
C13A C 0.3293(13) 0.9109(10) 0.0596(10) 0.052(4) Uani 1 1 d . . .
H13A H 0.3104 0.9257 0.0155 0.063 Uiso 1 1 calc R . .
C14A C 0.2929(11) 0.8313(9) 0.0609(9) 0.044(3) Uani 1 1 d . . .
H14A H 0.2509 0.7906 0.0169 0.053 Uiso 1 1 calc R . .
C15A C 0.1564(7) 0.6828(7) 0.0789(6) 0.0243(18) Uani 1 1 d . . .
C18A C -0.0269(10) 0.6538(11) 0.0053(8) 0.044(3) Uani 1 1 d . . .
H18A H -0.0872 0.6427 -0.0238 0.053 Uiso 1 1 calc R A 1
C16A C 0.0987(18) 0.7600(17) 0.0855(15) 0.033(5) Uiso 0.50 1 d P B 1
H16A H 0.1235 0.8210 0.1168 0.040 Uiso 0.50 1 calc PR B 1
C17A C 0.010(2) 0.745(2) 0.0471(19) 0.046(6) Uiso 0.50 1 d P B 1
H17A H -0.0262 0.7943 0.0485 0.055 Uiso 0.50 1 calc PR B 1
C19A C 0.0179(18) 0.5827(17) 0.0043(15) 0.033(5) Uiso 0.50 1 d P B 1
H19A H -0.0126 0.5234 -0.0176 0.040 Uiso 0.50 1 calc PR B 1
C20A C 0.1146(17) 0.5990(16) 0.0377(15) 0.032(4) Uiso 0.50 1 d P B 1
H20A H 0.1509 0.5476 0.0302 0.039 Uiso 0.50 1 calc PR B 1
C16 C 0.078(2) 0.711(2) 0.125(2) 0.051(7) Uiso 0.50 1 d P B 2
H16 H 0.0836 0.7402 0.1840 0.061 Uiso 0.50 1 calc PR B 2
C17 C -0.012(3) 0.697(2) 0.083(2) 0.058(8) Uiso 0.50 1 d P B 2
H17 H -0.0654 0.7209 0.1167 0.069 Uiso 0.50 1 calc PR B 2
C19 C 0.060(2) 0.617(2) -0.0421(19) 0.044(6) Uiso 0.50 1 d P B 2
H19 H 0.0543 0.5845 -0.1012 0.053 Uiso 0.50 1 calc PR B 2
C20 C 0.1449(17) 0.6284(15) -0.0050(14) 0.029(4) Uiso 0.50 1 d P B 2
H20 H 0.1981 0.5988 -0.0364 0.035 Uiso 0.50 1 calc PR B 2
P2B P 0.65664(16) 0.62288(15) 0.24588(13) 0.0162(4) Uani 1 1 d . F .
S1B S 0.6635(2) 0.60871(17) 0.41452(14) 0.0279(5) Uani 1 1 d . . .
C1B C 0.6315(7) 0.5640(6) 0.3096(5) 0.0195(16) Uani 1 1 d . . .
C2B C 0.5927(9) 0.4778(7) 0.2832(6) 0.029(2) Uani 1 1 d . . .
H2B H 0.5695 0.4415 0.2276 0.035 Uiso 1 1 calc R . .
C3B C 0.5900(9) 0.4470(8) 0.3466(6) 0.034(2) Uani 1 1 d . . .
H3B H 0.5659 0.3878 0.3372 0.040 Uiso 1 1 calc R . .
C4B C 0.6252(7) 0.5107(6) 0.4221(5) 0.0202(16) Uani 1 1 d . C .
C5B C 0.6331(7) 0.5017(7) 0.4995(5) 0.0224(17) Uani 1 1 d . . .
S2B S 0.6073(4) 0.4090(3) 0.5075(3) 0.0373(13) Uiso 0.530(15) 1 d P C 1
C6B C 0.6595(4) 0.5827(4) 0.5909(4) 0.0395(15) Uiso 0.530(15) 1 d P C 1
C2BB C 0.6073(4) 0.4090(3) 0.5075(3) 0.0373(13) Uiso 0.470(15) 1 d P C 2
S6B S 0.6595(4) 0.5827(4) 0.5909(4) 0.0395(15) Uiso 0.470(15) 1 d P C 2
C7B C 0.6287(14) 0.4415(14) 0.6010(11) 0.066(6) Uani 1 1 d . . .
H7B H 0.6205 0.4022 0.6276 0.079 Uiso 1 1 calc R C 1
C8B C 0.6585(17) 0.5262(14) 0.6414(9) 0.082(8) Uani 1 1 d . C .
H8B H 0.6785 0.5518 0.6987 0.099 Uiso 1 1 calc R D 1
C9B C 0.6124(8) 0.7381(6) 0.3060(6) 0.0250(19) Uani 1 1 d . . .
C10B C 0.5219(8) 0.7474(8) 0.3391(7) 0.030(2) Uani 1 1 d . . .
H10B H 0.4868 0.6950 0.3362 0.036 Uiso 1 1 calc R . .
C11B C 0.4832(9) 0.8311(8) 0.3757(8) 0.035(2) Uani 1 1 d . . .
H11B H 0.4216 0.8360 0.3984 0.042 Uiso 1 1 calc R . .
C12B C 0.5293(14) 0.9065(10) 0.3804(11) 0.063(5) Uani 1 1 d . . .
H12B H 0.5051 0.9651 0.4127 0.075 Uiso 1 1 calc R . .
C13B C 0.6120(15) 0.8985(11) 0.3382(14) 0.077(7) Uani 1 1 d . . .
H13B H 0.6378 0.9489 0.3302 0.092 Uiso 1 1 calc R . .
C14B C 0.6589(15) 0.8148(9) 0.3067(14) 0.082(8) Uani 1 1 d . . .
H14B H 0.7216 0.8114 0.2862 0.099 Uiso 1 1 calc R . .
C15B C 0.7872(7) 0.6396(7) 0.2564(6) 0.0238(18) Uani 1 1 d . . .
C18B C 0.9847(10) 0.6570(15) 0.2722(13) 0.072(6) Uani 1 1 d . . .
H18B H 1.0484 0.6794 0.2915 0.087 Uiso 1 1 calc R E 1
C16B C 0.855(4) 0.597(4) 0.295(3) 0.039(11) Uiso 0.25 1 d P F 1
H16B H 0.8316 0.5612 0.3217 0.047 Uiso 0.25 1 calc PR F 1
C17B C 0.952(5) 0.612(4) 0.291(4) 0.043(12) Uiso 0.25 1 d P F 1
H17B H 0.9928 0.5759 0.3062 0.052 Uiso 0.25 1 calc PR F 1
C19B C 0.930(3) 0.690(3) 0.211(2) 0.022(7) Uiso 0.25 1 d P F 1
H19B H 0.9613 0.7168 0.1797 0.026 Uiso 0.25 1 calc PR F 1
C20B C 0.832(3) 0.677(2) 0.209(2) 0.021(6) Uiso 0.25 1 d P F 1
H20B H 0.7932 0.6938 0.1742 0.025 Uiso 0.25 1 calc PR F 1
C16Z C 0.8303(13) 0.7122(12) 0.3285(11) 0.040(4) Uiso 0.75 1 d P F 2
H16Z H 0.7928 0.7565 0.3691 0.048 Uiso 0.75 1 calc PR F 2
C17Z C 0.9295(15) 0.7161(14) 0.3374(13) 0.047(4) Uiso 0.75 1 d P F 2
H17Z H 0.9603 0.7590 0.3880 0.057 Uiso 0.75 1 calc PR F 2
C19Z C 0.940(2) 0.584(2) 0.2106(18) 0.071(7) Uiso 0.75 1 d P F 2
H19Z H 0.9764 0.5351 0.1739 0.085 Uiso 0.75 1 calc PR F 2
C20Z C 0.8399(15) 0.5795(14) 0.1998(13) 0.046(4) Uiso 0.75 1 d P F 2
H20Z H 0.8099 0.5324 0.1510 0.055 Uiso 0.75 1 calc PR F 2
P3C P 0.63788(17) 0.71011(15) -0.06381(14) 0.0166(4) Uani 1 1 d . . .
S1C S 0.61054(19) 0.76176(18) -0.21213(16) 0.0249(5) Uani 1 1 d . . .
S2C S 0.3780(3) 0.8341(3) -0.3375(2) 0.0462(8) Uani 1 1 d . . .
C1C C 0.5681(7) 0.7509(7) -0.1264(7) 0.0238(18) Uani 1 1 d . . .
C2C C 0.4728(8) 0.7708(8) -0.1166(8) 0.033(2) Uani 1 1 d . . .
H2C H 0.4363 0.7687 -0.0729 0.040 Uiso 1 1 calc R . .
C3C C 0.4351(8) 0.7945(8) -0.1788(8) 0.031(2) Uani 1 1 d . . .
H3C H 0.3708 0.8110 -0.1805 0.038 Uiso 1 1 calc R . .
C4C C 0.5012(8) 0.7914(7) -0.2364(7) 0.028(2) Uani 1 1 d . . .
C5C C 0.4887(9) 0.8074(7) -0.3104(7) 0.032(2) Uani 1 1 d . . .
C6C C 0.5530(11) 0.8043(9) -0.3671(8) 0.040(3) Uani 1 1 d . . .
H6C H 0.6182 0.7910 -0.3638 0.048 Uiso 1 1 calc R . .
C7C C 0.5140(14) 0.8228(10) -0.4325(8) 0.052(4) Uani 1 1 d . . .
H7C H 0.5496 0.8221 -0.4777 0.063 Uiso 1 1 calc R . .
C8C C 0.4217(13) 0.8410(10) -0.4225(10) 0.052(4) Uani 1 1 d . . .
H8C H 0.3843 0.8563 -0.4594 0.063 Uiso 1 1 calc R . .
C9C C 0.7495(7) 0.6793(7) -0.1212(6) 0.0214(17) Uani 1 1 d . . .
C10C C 0.7758(7) 0.5902(8) -0.1591(6) 0.026(2) Uani 1 1 d . . .
H10C H 0.7373 0.5437 -0.1540 0.031 Uiso 1 1 calc R . .
C11C C 0.8589(8) 0.5671(10) -0.2055(7) 0.035(2) Uani 1 1 d . . .
H11C H 0.8755 0.5050 -0.2343 0.043 Uiso 1 1 calc R . .
C12C C 0.9170(9) 0.6378(12) -0.2084(9) 0.046(3) Uani 1 1 d . . .
H12C H 0.9740 0.6233 -0.2389 0.056 Uiso 1 1 calc R . .
C13C C 0.8929(9) 0.7265(12) -0.1682(11) 0.052(4) Uani 1 1 d . . .
H13C H 0.9331 0.7730 -0.1715 0.063 Uiso 1 1 calc R . .
C14C C 0.8115(8) 0.7502(10) -0.1229(9) 0.039(3) Uani 1 1 d . . .
H14C H 0.7967 0.8127 -0.0932 0.046 Uiso 1 1 calc R . .
C15C C 0.6778(7) 0.8127(7) 0.0287(7) 0.0254(18) Uani 1 1 d . . .
C16C C 0.7470(9) 0.8037(8) 0.0823(8) 0.033(2) Uani 1 1 d . . .
H16C H 0.7727 0.7456 0.0688 0.040 Uiso 1 1 calc R . .
C17C C 0.7787(10) 0.8791(9) 0.1555(8) 0.041(3) Uani 1 1 d . . .
H17C H 0.8257 0.8726 0.1915 0.049 Uiso 1 1 calc R . .
C18C C 0.7407(11) 0.9638(9) 0.1750(9) 0.048(3) Uani 1 1 d . . .
H18C H 0.7652 1.0164 0.2224 0.057 Uiso 1 1 calc R . .
C19C C 0.6680(13) 0.9714(10) 0.1262(11) 0.059(4) Uani 1 1 d . . .
H19C H 0.6380 1.0281 0.1430 0.070 Uiso 1 1 calc R . .
C20C C 0.6381(9) 0.8984(6) 0.0538(8) 0.035(3) Uani 1 1 d . . .
H20C H 0.5893 0.9059 0.0197 0.042 Uiso 1 1 calc R . .
C1D C 0.8170(15) 0.317(2) 0.185(2) 0.112(11) Uani 1 1 d . . .
H1D H 0.8012 0.3501 0.1536 0.135 Uiso 1 1 calc R . .
C2D C 0.8466(14) 0.2302(16) 0.1466(13) 0.070(5) Uani 1 1 d . . .
H2D H 0.8536 0.2020 0.0879 0.084 Uiso 1 1 calc R . .
C3D C 0.8655(14) 0.1856(15) 0.1897(16) 0.070(5) Uani 1 1 d . . .
H3D H 0.8826 0.1235 0.1622 0.084 Uiso 1 1 calc R . .
C4D C 0.861(4) 0.226(4) 0.272(3) 0.18(3) Uani 1 1 d . . .
H4D H 0.8757 0.1929 0.3035 0.210 Uiso 1 1 calc R . .
C5D C 0.837(5) 0.308(5) 0.310(3) 0.22(4) Uani 1 1 d . . .
H5D H 0.8391 0.3354 0.3694 0.270 Uiso 1 1 calc R . .
C6D C 0.810(2) 0.358(2) 0.273(3) 0.18(3) Uani 1 1 d . . .
H6D H 0.7876 0.4176 0.3033 0.213 Uiso 1 1 calc R . .
C1E C 0.1919(19) 0.0664(15) 0.2871(15) 0.081(7) Uani 1 1 d . . .
H1E H 0.2035 0.0119 0.2387 0.097 Uiso 1 1 calc R . .
C2E C 0.137(3) 0.1292(19) 0.2818(18) 0.117(11) Uani 1 1 d . . .
H2E H 0.1126 0.1235 0.2294 0.140 Uiso 1 1 calc R . .
C3E C 0.115(3) 0.206(2) 0.3588(18) 0.124(12) Uani 1 1 d . . .
H3E H 0.0734 0.2505 0.3566 0.148 Uiso 1 1 calc R . .
C4E C 0.1496(16) 0.2176(15) 0.4295(13) 0.074(6) Uani 1 1 d . . .
H4E H 0.1325 0.2680 0.4793 0.089 Uiso 1 1 calc R . .
C5E C 0.212(2) 0.1556(17) 0.4321(13) 0.086(7) Uani 1 1 d . . .
H5E H 0.2414 0.1648 0.4838 0.103 Uiso 1 1 calc R . .
C6E C 0.231(2) 0.0807(17) 0.3611(17) 0.092(7) Uani 1 1 d . . .
H6E H 0.2730 0.0375 0.3642 0.110 Uiso 1 1 calc R . .
C1F C 0.921(2) 0.488(2) 0.540(2) 0.130(13) Uani 1 1 d . . .
H1F H 0.8662 0.4762 0.5647 0.156 Uiso 1 1 calc R . .
C2F C 0.914(3) 0.535(3) 0.495(3) 0.139(15) Uani 1 1 d . . .
H2F H 0.8562 0.5632 0.4925 0.166 Uiso 1 1 calc R . .
C3F C 1.004(4) 0.459(3) 0.550(3) 0.18(2) Uani 1 1 d . . .
H3F H 1.0108 0.4332 0.5881 0.215 Uiso 1 1 calc R . .
C1G C 0.0866(18) 0.011(2) 0.0366(18) 0.100(10) Uani 1 1 d . . .
H1G H 0.1474 0.0198 0.0643 0.120 Uiso 1 1 calc R . .
C2G C 0.014(4) -0.0328(19) 0.0532(19) 0.144(17) Uani 1 1 d . . .
H2G H 0.0242 -0.0585 0.0914 0.173 Uiso 1 1 calc R . .
C3G C 0.071(3) 0.041(3) -0.018(2) 0.18(2) Uani 1 1 d . . .
H3G H 0.1226 0.0704 -0.0332 0.212 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
S1 W1 S2 89.98(8) . .
S1 W1 S4 171.02(7) . .
S2 W1 S4 89.81(7) . .
S1 W1 S3 88.86(8) . .
S2 W1 S3 170.46(7) . .
S4 W1 S3 89.87(7) . .
S1 W1 P1A 89.05(7) . .
S2 W1 P1A 89.63(7) . .
S4 W1 P1A 99.92(7) . .
S3 W1 P1A 99.81(7) . .
S1 W1 W2 116.80(6) . .
S2 W1 W2 56.27(5) . .
S4 W1 W2 56.20(5) . .
S3 W1 W2 116.23(5) . .
P1A W1 W2 134.63(5) . .
S1 W1 W3 57.05(6) . .
S2 W1 W3 56.00(5) . .
S4 W1 W3 115.94(5) . .
S3 W1 W3 115.95(5) . .
P1A W1 W3 127.82(5) . .
W2 W1 W3 59.825(12) . .
S1 W1 W3 116.01(5) . 2_665
S2 W1 W3 116.15(5) . 2_665
S4 W1 W3 56.38(5) . 2_665
S3 W1 W3 56.32(5) . 2_665
P1A W1 W3 142.50(5) . 2_665
W2 W1 W3 59.985(11) . 2_665
W3 W1 W3 89.683(13) . 2_665
S1 W1 W2 56.38(5) . 2_665
S2 W1 W2 115.79(5) . 2_665
S4 W1 W2 115.96(5) . 2_665
S3 W1 W2 56.15(5) . 2_665
P1A W1 W2 134.70(5) . 2_665
W2 W1 W2 89.736(13) . 2_665
W3 W1 W2 59.860(11) . 2_665
W3 W1 W2 59.659(11) 2_665 2_665
S4 W2 S2 90.43(8) . .
S4 W2 S3 171.69(7) . 2_665
S2 W2 S3 89.26(8) . 2_665
S4 W2 S1 90.15(8) . 2_665
S2 W2 S1 171.29(7) . 2_665
S3 W2 S1 88.92(8) 2_665 2_665
S4 W2 P2B 86.26(7) . .
S2 W2 P2B 91.31(7) . .
S3 W2 P2B 102.05(7) 2_665 .
S1 W2 P2B 97.40(7) 2_665 .
S4 W2 W3 116.80(5) . .
S2 W2 W3 56.24(5) . .
S3 W2 W3 56.60(5) 2_665 .
S1 W2 W3 116.03(5) 2_665 .
P2B W2 W3 137.83(5) . .
S4 W2 W1 56.72(5) . .
S2 W2 W1 56.67(5) . .
S3 W2 W1 116.71(5) 2_665 .
S1 W2 W1 117.00(6) 2_665 .
P2B W2 W1 126.98(5) . .
W3 W2 W1 60.159(11) . .
S4 W2 W3 56.58(5) . 2_665
S2 W2 W3 116.68(5) . 2_665
S3 W2 W3 116.46(5) 2_665 2_665
S1 W2 W3 56.97(6) 2_665 2_665
P2B W2 W3 131.19(5) . 2_665
W3 W2 W3 89.947(13) . 2_665
W1 W2 W3 60.110(12) . 2_665
S4 W2 W1 116.46(5) . 2_665
S2 W2 W1 116.24(5) . 2_665
S3 W2 W1 56.60(5) 2_665 2_665
S1 W2 W1 56.02(5) 2_665 2_665
P2B W2 W1 142.54(6) . 2_665
W3 W2 W1 60.053(12) . 2_665
W1 W2 W1 90.264(13) . 2_665
W3 W2 W1 59.922(11) 2_665 2_665
S2 W3 S3 89.38(8) . 2_665
S2 W3 S4 171.64(7) . 2_665
S3 W3 S4 90.20(8) 2_665 2_665
S2 W3 S1 89.69(8) . .
S3 W3 S1 170.81(7) 2_665 .
S4 W3 S1 89.40(8) 2_665 .
S2 W3 P3C 93.34(7) . .
S3 W3 P3C 89.39(7) 2_665 .
S4 W3 P3C 95.00(7) 2_665 .
S1 W3 P3C 99.79(7) . .
S2 W3 W2 56.54(5) . .
S3 W3 W2 56.48(5) 2_665 .
S4 W3 W2 116.74(5) 2_665 .
S1 W3 W2 115.85(5) . .
P3C W3 W2 130.95(5) . .
S2 W3 W2 116.85(5) . 2_665
S3 W3 W2 116.49(5) 2_665 2_665
S4 W3 W2 56.21(5) 2_665 2_665
S1 W3 W2 56.20(5) . 2_665
P3C W3 W2 138.83(5) . 2_665
W2 W3 W2 90.053(12) . 2_665
S2 W3 W1 56.70(5) . .
S3 W3 W1 116.45(5) 2_665 .
S4 W3 W1 116.39(5) 2_665 .
S1 W3 W1 55.92(5) . .
P3C W3 W1 137.68(5) . .
W2 W3 W1 60.016(11) . .
W2 W3 W1 60.218(11) 2_665 .
S2 W3 W1 116.78(5) . 2_665
S3 W3 W1 56.66(5) 2_665 2_665
S4 W3 W1 56.54(5) 2_665 2_665
S1 W3 W1 116.03(5) . 2_665
P3C W3 W1 131.74(5) . 2_665
W2 W3 W1 60.289(11) . 2_665
W2 W3 W1 59.905(12) 2_665 2_665
W1 W3 W1 90.317(13) . 2_665
W2 S3 W3 66.92(5) 2_665 2_665
W2 S3 W1 67.25(5) 2_665 .
W3 S3 W1 67.02(5) 2_665 .
W1 S1 W2 67.60(5) . 2_665
W1 S1 W3 67.03(5) . .
W2 S1 W3 66.82(5) 2_665 .
W2 S4 W3 67.21(5) . 2_665
W2 S4 W1 67.08(5) . .
W3 S4 W1 67.08(5) 2_665 .
W3 S2 W2 67.22(5) . .
W3 S2 W1 67.30(5) . .
W2 S2 W1 67.06(5) . .
C1A P1A C15A 102.7(4) . .
C1A P1A C9A 103.1(4) . .
C15A P1A C9A 102.8(5) . .
C1A P1A W1 117.7(3) . .
C15A P1A W1 118.6(3) . .
C9A P1A W1 110.0(3) . .
C4A S1A C1A 92.6(5) . .
C8A S2A C5A 94.0(11) . .
C2A C1A S1A 108.9(7) . .
C2A C1A P1A 128.3(8) . .
S1A C1A P1A 122.6(6) . .
C1A C2A C3A 114.5(10) . .
C1A C2A H2A 122.8 . .
C3A C2A H2A 122.8 . .
C4A C3A C2A 113.8(10) . .
C4A C3A H3A 123.1 . .
C2A C3A H3A 123.1 . .
C3A C4A C5A 129.3(11) . .
C3A C4A S1A 110.3(8) . .
C5A C4A S1A 120.4(10) . .
C6A C5A C4A 129.5(14) . .
C6A C5A S2A 108.9(12) . .
C4A C5A S2A 121.4(11) . .
C5A C6A C7A 112(2) . .
C5A C6A H6A 123.8 . .
C7A C6A H6A 123.8 . .
C8A C7A C6A 112(2) . .
C8A C7A H7A 124.0 . .
C6A C7A H7A 124.0 . .
C7A C8A S2A 111.9(16) . .
C7A C8A H8A 124.1 . .
S2A C8A H8A 124.1 . .
C10A C9A C14A 118.9(10) . .
C10A C9A P1A 120.3(8) . .
C14A C9A P1A 120.4(8) . .
C9A C10A C11A 120.0(11) . .
C9A C10A H10A 120.0 . .
C11A C10A H10A 120.0 . .
C12A C11A C10A 121.3(12) . .
C12A C11A H11A 119.3 . .
C10A C11A H11A 119.3 . .
C11A C12A C13A 119.3(11) . .
C11A C12A H12A 120.4 . .
C13A C12A H12A 120.4 . .
C12A C13A C14A 120.7(13) . .
C12A C13A H13A 119.7 . .
C14A C13A H13A 119.7 . .
C13A C14A C9A 119.7(13) . .
C13A C14A H14A 120.1 . .
C9A C14A H14A 120.1 . .
C20A C15A C16 90.0(18) . .
C20A C15A C20 49.7(14) . .
C16 C15A C20 119.0(19) . .
C20A C15A C16A 116.2(16) . .
C16 C15A C16A 54.4(17) . .
C20 C15A C16A 99.5(15) . .
C20A C15A P1A 122.4(12) . .
C16 C15A P1A 122.3(16) . .
C20 C15A P1A 118.2(11) . .
C16A C15A P1A 121.5(12) . .
C17 C18A C19A 91(2) . .
C17 C18A C17A 55(2) . .
C19A C18A C17A 123.7(19) . .
C17 C18A C19 114(2) . .
C19A C18A C19 55.7(16) . .
C17A C18A C19 95.7(19) . .
C17 C18A H18A 126.4 . .
C19A C18A H18A 118.2 . .
C17A C18A H18A 118.2 . .
C19 C18A H18A 119.4 . .
C17A C16A C15A 121(2) . .
C17A C16A H16A 119.6 . .
C15A C16A H16A 119.6 . .
C16A C17A C18A 118(3) . .
C16A C17A H17A 121.1 . .
C18A C17A H17A 121.1 . .
C18A C19A C20A 117(2) . .
C18A C19A H19A 121.4 . .
C20A C19A H19A 121.4 . .
C15A C20A C19A 123(2) . .
C15A C20A H20A 118.3 . .
C19A C20A H20A 118.3 . .
C15A C16 C17 119(3) . .
C15A C16 H16 120.6 . .
C17 C16 H16 120.6 . .
C18A C17 C16 125(3) . .
C18A C17 H17 117.4 . .
C16 C17 H17 117.4 . .
C20 C19 C18A 122(2) . .
C20 C19 H19 119.0 . .
C18A C19 H19 119.0 . .
C19 C20 C15A 120(2) . .
C19 C20 H20 120.1 . .
C15A C20 H20 120.1 . .
C1B P2B C15B 102.7(4) . .
C1B P2B C9B 104.1(4) . .
C15B P2B C9B 104.4(5) . .
C1B P2B W2 115.0(3) . .
C15B P2B W2 119.1(3) . .
C9B P2B W2 110.0(3) . .
C4B S1B C1B 93.0(4) . .
C2B C1B S1B 109.9(7) . .
C2B C1B P2B 126.8(7) . .
S1B C1B P2B 123.2(5) . .
C1B C2B C3B 113.7(9) . .
C1B C2B H2B 123.2 . .
C3B C2B H2B 123.2 . .
C4B C3B C2B 113.4(10) . .
C4B C3B H3B 123.3 . .
C2B C3B H3B 123.3 . .
C3B C4B C5B 127.6(9) . .
C3B C4B S1B 110.0(7) . .
C5B C4B S1B 122.4(7) . .
C4B C5B S2B 124.0(8) . .
C4B C5B C6B 126.5(8) . .
S2B C5B C6B 109.3(6) . .
C7B S2B C5B 99.9(8) . .
C8B C6B C5B 99.1(8) . .
C8B C7B S2B 115.5(12) . .
C8B C7B H7B 122.3 . .
S2B C7B H7B 122.3 . .
C7B C8B C6B 115.7(11) . .
C7B C8B H8B 122.1 . .
C6B C8B H8B 122.1 . .
C14B C9B C10B 118.1(11) . .
C14B C9B P2B 121.4(9) . .
C10B C9B P2B 119.5(8) . .
C11B C10B C9B 120.6(11) . .
C11B C10B H10B 119.7 . .
C9B C10B H10B 119.7 . .
C12B C11B C10B 121.9(13) . .
C12B C11B H11B 119.1 . .
C10B C11B H11B 119.1 . .
C11B C12B C13B 119.3(13) . .
C11B C12B H12B 120.4 . .
C13B C12B H12B 120.4 . .
C12B C13B C14B 119.6(16) . .
C12B C13B H13B 120.2 . .
C14B C13B H13B 120.2 . .
C9B C14B C13B 119.2(15) . .
C9B C14B H14B 120.4 . .
C13B C14B H14B 120.4 . .
C20Z C15B C20B 68.9(18) . .
C20Z C15B C16Z 120.8(14) . .
C20B C15B C16Z 88.1(18) . .
C20Z C15B C16B 69(2) . .
C20B C15B C16B 114(3) . .
C16Z C15B C16B 73(2) . .
C20Z C15B P2B 119.2(11) . .
C20B C15B P2B 117.9(17) . .
C16Z C15B P2B 119.8(10) . .
C16B C15B P2B 127(2) . .
C17B C18B C19Z 65(4) . .
C17B C18B C17Z 79(4) . .
C19Z C18B C17Z 118.0(19) . .
C17B C18B C19B 120(4) . .
C19Z C18B C19B 71(2) . .
C17Z C18B C19B 88.1(19) . .
C17B C18B H18B 119.8 . .
C19Z C18B H18B 138.3 . .
C17Z C18B H18B 103.0 . .
C19B C18B H18B 119.8 . .
C17B C16B C15B 118(5) . .
C17B C16B H16B 121.1 . .
C15B C16B H16B 121.1 . .
C18B C17B C16B 128(6) . .
C18B C17B H17B 116.2 . .
C16B C17B H17B 116.2 . .
C20B C19B C18B 113(3) . .
C20B C19B H19B 123.4 . .
C18B C19B H19B 123.4 . .
C15B C20B C19B 122(3) . .
C15B C20B H20B 118.8 . .
C19B C20B H20B 118.8 . .
C17Z C16Z C15B 117.4(16) . .
C17Z C16Z H16Z 121.3 . .
C15B C16Z H16Z 121.3 . .
C16Z C17Z C18B 120.6(18) . .
C16Z C17Z H17Z 119.7 . .
C18B C17Z H17Z 119.7 . .
C18B C19Z C20Z 120(2) . .
C18B C19Z H19Z 119.8 . .
C20Z C19Z H19Z 119.8 . .
C15B C20Z C19Z 121(2) . .
C15B C20Z H20Z 119.6 . .
C19Z C20Z H20Z 119.6 . .
C1C P3C C15C 105.1(5) . .
C1C P3C C9C 102.1(4) . .
C15C P3C C9C 101.3(5) . .
C1C P3C W3 115.4(3) . .
C15C P3C W3 113.1(3) . .
C9C P3C W3 117.9(3) . .
C4C S1C C1C 92.8(5) . .
C8C S2C C5C 91.9(7) . .
C2C C1C S1C 110.7(8) . .
C2C C1C P3C 125.2(8) . .
S1C C1C P3C 123.9(6) . .
C1C C2C C3C 112.7(10) . .
C1C C2C H2C 123.6 . .
C3C C2C H2C 123.6 . .
C4C C3C C2C 113.2(10) . .
C4C C3C H3C 123.4 . .
C2C C3C H3C 123.4 . .
C3C C4C C5C 129.4(11) . .
C3C C4C S1C 110.5(8) . .
C5C C4C S1C 120.2(9) . .
C6C C5C C4C 129.6(12) . .
C6C C5C S2C 109.6(9) . .
C4C C5C S2C 120.8(10) . .
C5C C6C C7C 113.7(14) . .
C5C C6C H6C 123.2 . .
C7C C6C H6C 123.2 . .
C8C C7C C6C 111.8(14) . .
C8C C7C H7C 124.1 . .
C6C C7C H7C 124.1 . .
C7C C8C S2C 112.9(10) . .
C7C C8C H8C 123.5 . .
S2C C8C H8C 123.5 . .
C10C C9C C14C 119.6(9) . .
C10C C9C P3C 121.1(7) . .
C14C C9C P3C 119.2(8) . .
C9C C10C C11C 120.6(11) . .
C9C C10C H10C 119.7 . .
C11C C10C H10C 119.7 . .
C10C C11C C12C 118.4(12) . .
C10C C11C H11C 120.8 . .
C12C C11C H11C 120.8 . .
C13C C12C C11C 121.0(11) . .
C13C C12C H12C 119.5 . .
C11C C12C H12C 119.5 . .
C12C C13C C14C 121.2(12) . .
C12C C13C H13C 119.4 . .
C14C C13C H13C 119.4 . .
C13C C14C C9C 118.9(13) . .
C13C C14C H14C 120.6 . .
C9C C14C H14C 120.6 . .
C20C C15C C16C 117.5(10) . .
C20C C15C P3C 124.4(9) . .
C16C C15C P3C 117.8(8) . .
C17C C16C C15C 120.7(12) . .
C17C C16C H16C 119.7 . .
C15C C16C H16C 119.7 . .
C18C C17C C16C 119.4(13) . .
C18C C17C H17C 120.3 . .
C16C C17C H17C 120.3 . .
C19C C18C C17C 120.1(13) . .
C19C C18C H18C 120.0 . .
C17C C18C H18C 120.0 . .
C20C C19C C18C 120.6(13) . .
C20C C19C H19C 119.7 . .
C18C C19C H19C 119.7 . .
C19C C20C C15C 121.4(13) . .
C19C C20C H20C 119.3 . .
C15C C20C H20C 119.3 . .
C2D C1D C6D 118(3) . .
C2D C1D H1D 120.9 . .
C6D C1D H1D 120.9 . .
C3D C2D C1D 120(2) . .
C3D C2D H2D 119.9 . .
C1D C2D H2D 119.9 . .
C2D C3D C4D 120(3) . .
C2D C3D H3D 119.9 . .
C4D C3D H3D 119.9 . .
C5D C4D C3D 121(5) . .
C5D C4D H4D 119.6 . .
C3D C4D H4D 119.6 . .
C4D C5D C6D 124(5) . .
C4D C5D H5D 117.8 . .
C6D C5D H5D 117.8 . .
C5D C6D C1D 116(3) . .
C5D C6D H6D 122.1 . .
C1D C6D H6D 122.1 . .
C6E C1E C2E 119(3) . .
C6E C1E H1E 120.4 . .
C2E C1E H1E 120.4 . .
C1E C2E C3E 117(3) . .
C1E C2E H2E 121.3 . .
C3E C2E H2E 121.3 . .
C4E C3E C2E 123(3) . .
C4E C3E H3E 118.7 . .
C2E C3E H3E 118.7 . .
C3E C4E C5E 119(2) . .
C3E C4E H4E 120.7 . .
C5E C4E H4E 120.7 . .
C6E C5E C4E 120(2) . .
C6E C5E H5E 119.9 . .
C4E C5E H5E 119.9 . .
C1E C6E C5E 122(3) . .
C1E C6E H6E 119.1 . .
C5E C6E H6E 119.1 . .
C3F C1F C2F 120(4) . .
C3F C1F H1F 120.2 . .
C2F C1F H1F 120.2 . .
C1F C2F C3F 118(3) . 2_766
C1F C2F H2F 121.2 . .
C3F C2F H2F 121.2 2_766 .
C1F C3F C2F 122(4) . 2_766
C1F C3F H3F 118.8 . .
C2F C3F H3F 118.8 2_766 .
C3G C1G C2G 118(3) . .
C3G C1G H1G 121.2 . .
C2G C1G H1G 121.2 . .
C3G C2G C1G 122(3) 2 .
C3G C2G H2G 119.2 2 .
C1G C2G H2G 119.2 . .
C1G C3G C2G 121(3) . 2
C1G C3G H3G 119.6 . .
C2G C3G H3G 119.6 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 S1 2.413(2) .
W1 S2 2.431(2) .
W1 S4 2.432(2) .
W1 S3 2.436(2) .
W1 P1A 2.574(2) .
W1 W2 2.6791(4) .
W1 W3 2.6830(4) .
W1 W3 2.6846(4) 2_665
W1 W2 2.6910(4) 2_665
W2 S4 2.417(2) .
W2 S2 2.419(2) .
W2 S3 2.423(2) 2_665
W2 S1 2.424(2) 2_665
W2 P2B 2.555(2) .
W2 W3 2.6739(4) .
W2 W3 2.6813(4) 2_665
W2 W1 2.6910(4) 2_665
W3 S2 2.411(2) .
W3 S3 2.427(2) 2_665
W3 S4 2.427(2) 2_665
W3 S1 2.445(2) .
W3 P3C 2.544(2) .
W3 W2 2.6813(4) 2_665
W3 W1 2.6846(4) 2_665
S3 W2 2.423(2) 2_665
S3 W3 2.427(2) 2_665
S1 W2 2.424(2) 2_665
S4 W3 2.427(2) 2_665
P1A C1A 1.818(9) .
P1A C15A 1.836(10) .
P1A C9A 1.840(9) .
S1A C4A 1.721(11) .
S1A C1A 1.741(9) .
S2A C8A 1.67(2) .
S2A C5A 1.673(15) .
C1A C2A 1.349(14) .
C2A C3A 1.403(16) .
C2A H2A 0.9500 .
C3A C4A 1.340(17) .
C3A H3A 0.9500 .
C4A C5A 1.467(16) .
C5A C6A 1.33(2) .
C6A C7A 1.45(3) .
C6A H6A 0.9500 .
C7A C8A 1.28(4) .
C7A H7A 0.9500 .
C8A H8A 0.9500 .
C9A C10A 1.379(14) .
C9A C14A 1.400(15) .
C10A C11A 1.383(16) .
C10A H10A 0.9500 .
C11A C12A 1.36(2) .
C11A H11A 0.9500 .
C12A C13A 1.38(2) .
C12A H12A 0.9500 .
C13A C14A 1.382(19) .
C13A H13A 0.9500 .
C14A H14A 0.9500 .
C15A C20A 1.34(3) .
C15A C16 1.35(3) .
C15A C20 1.37(2) .
C15A C16A 1.48(3) .
C18A C17 1.27(4) .
C18A C19A 1.32(3) .
C18A C17A 1.41(3) .
C18A C19 1.48(3) .
C18A H18A 0.9500 .
C16A C17A 1.37(4) .
C16A H16A 0.9500 .
C17A H17A 0.9500 .
C19A C20A 1.44(3) .
C19A H19A 0.9500 .
C20A H20A 0.9500 .
C16 C17 1.40(5) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C19 C20 1.32(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
P2B C1B 1.805(9) .
P2B C15B 1.831(10) .
P2B C9B 1.840(10) .
S1B C4B 1.723(10) .
S1B C1B 1.727(9) .
C1B C2B 1.357(13) .
C2B C3B 1.416(14) .
C2B H2B 0.9500 .
C3B C4B 1.362(13) .
C3B H3B 0.9500 .
C4B C5B 1.448(12) .
C5B S2B 1.602(11) .
C5B C6B 1.612(11) .
S2B C7B 1.531(19) .
C6B C8B 1.54(2) .
C7B C8B 1.29(3) .
C7B H7B 0.9500 .
C8B H8B 0.9500 .
C9B C14B 1.381(16) .
C9B C10B 1.390(15) .
C10B C11B 1.362(16) .
C10B H10B 0.9500 .
C11B C12B 1.33(2) .
C11B H11B 0.9500 .
C12B C13B 1.37(2) .
C12B H12B 0.9500 .
C13B C14B 1.41(2) .
C13B H13B 0.9500 .
C14B H14B 0.9500 .
C15B C20Z 1.31(2) .
C15B C20B 1.37(4) .
C15B C16Z 1.42(2) .
C15B C16B 1.51(6) .
C18B C17B 1.02(6) .
C18B C19Z 1.34(3) .
C18B C17Z 1.41(3) .
C18B C19B 1.60(4) .
C18B H18B 0.9500 .
C16B C17B 1.38(8) .
C16B H16B 0.9500 .
C17B H17B 0.9500 .
C19B C20B 1.38(5) .
C19B H19B 0.9500 .
C20B H20B 0.9500 .
C16Z C17Z 1.39(3) .
C16Z H16Z 0.9500 .
C17Z H17Z 0.9500 .
C19Z C20Z 1.41(3) .
C19Z H19Z 0.9500 .
C20Z H20Z 0.9500 .
P3C C1C 1.809(10) .
P3C C15C 1.822(11) .
P3C C9C 1.842(10) .
S1C C4C 1.720(11) .
S1C C1C 1.722(10) .
S2C C8C 1.688(18) .
S2C C5C 1.735(13) .
C1C C2C 1.377(14) .
C2C C3C 1.418(15) .
C2C H2C 0.9500 .
C3C C4C 1.378(17) .
C3C H3C 0.9500 .
C4C C5C 1.458(15) .
C5C C6C 1.349(19) .
C6C C7C 1.423(17) .
C6C H6C 0.9500 .
C7C C8C 1.33(2) .
C7C H7C 0.9500 .
C8C H8C 0.9500 .
C9C C10C 1.370(15) .
C9C C14C 1.429(15) .
C10C C11C 1.403(15) .
C10C H10C 0.9500 .
C11C C12C 1.40(2) .
C11C H11C 0.9500 .
C12C C13C 1.36(2) .
C12C H12C 0.9500 .
C13C C14C 1.373(17) .
C13C H13C 0.9500 .
C14C H14C 0.9500 .
C15C C20C 1.400(14) .
C15C C16C 1.402(16) .
C16C C17C 1.396(17) .
C16C H16C 0.9500 .
C17C C18C 1.39(2) .
C17C H17C 0.9500 .
C18C C19C 1.37(2) .
C18C H18C 0.9500 .
C19C C20C 1.364(19) .
C19C H19C 0.9500 .
C20C H20C 0.9500 .
C1D C2D 1.36(4) .
C1D C6D 1.42(5) .
C1D H1D 0.9500 .
C2D C3D 1.29(3) .
C2D H2D 0.9500 .
C3D C4D 1.33(5) .
C3D H3D 0.9500 .
C4D C5D 1.26(8) .
C4D H4D 0.9500 .
C5D C6D 1.30(8) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C1E C6E 1.33(3) .
C1E C2E 1.33(3) .
C1E H1E 0.9500 .
C2E C3E 1.44(4) .
C2E H2E 0.9500 .
C3E C4E 1.27(3) .
C3E H3E 0.9500 .
C4E C5E 1.36(3) .
C4E H4E 0.9500 .
C5E C6E 1.36(3) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C1F C3F 1.31(5) .
C1F C2F 1.32(5) .
C1F H1F 0.9500 .
C2F C3F 1.43(6) 2_766
C2F H2F 0.9500 .
C3F C2F 1.43(6) 2_766
C3F H3F 0.9500 .
C1G C3G 1.28(5) .
C1G C2G 1.33(4) .
C1G H1G 0.9500 .
C2G C3G 1.31(5) 2
C2G H2G 0.9500 .
C3G C2G 1.31(5) 2
C3G H3G 0.9500 .
