#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179913 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/08/7020855.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_7020855
loop_
_publ_author_name
'Sugimoto, Hideki'
'Hatakeda, Kohei'
'Toyota, Kazuo'
'Tatemoto, Susumu'
'Kubo, Minoru'
'Ogura, Takashi'
'Itoh, Shinobu'
_publ_section_title
;
 A new series of bis(ene-1,2-dithiolato)tungsten(iv), -(v), -(vi)
 complexes as reaction centre models of tungsten enzymes: Preparation,
 crystal structures and spectroscopic properties.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3059
_journal_page_last               3070
_journal_paper_doi               10.1039/c2dt32179c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C28 H52 N2 O9 S4 W'
_chemical_formula_sum            'C28 H52 N2 O9 S4 W'
_chemical_formula_weight         872.82
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.0939(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.0069(8)
_cell_length_b                   9.2346(4)
_cell_length_c                   20.0827(7)
_cell_measurement_reflns_used    32703
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.00
_cell_volume                     3700.9(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34711
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.399
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.210
_refine_diff_density_min         -0.750
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8424
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0254P)²+6.0554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                7872
_reflns_number_total             8424
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c2dt32179c.txt
_cod_data_source_block           WOL
_cod_database_code               7020855
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,-Y,1/2+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
W1 W 0.2500 1.031350(14) 0.2500 0.01103(4) Uani 1.0 2 d .
W2 W 0.7500 0.432561(14) 0.2500 0.01074(4) Uani 1.0 2 d .
S1 S 0.34697(3) 0.95600(7) 0.31499(3) 0.01450(12) Uani 1.0 4 d .
S2 S 0.19423(3) 0.94426(7) 0.34234(3) 0.01411(12) Uani 1.0 4 d .
S3 S 0.67994(3) 0.51352(7) 0.15671(3) 0.01458(12) Uani 1.0 4 d .
S4 S 0.65891(3) 0.50899(7) 0.31067(3) 0.01380(11) Uani 1.0 4 d .
O1 O 0.2500 1.2182(3) 0.2500 0.0200(6) Uani 1.0 2 d .
O2 O 0.40452(9) 0.9823(2) 0.48188(9) 0.0220(4) Uani 1.0 4 d .
O3 O 0.40776(9) 0.7601(2) 0.43562(9) 0.0234(4) Uani 1.0 4 d .
O4 O 0.17738(12) 0.9057(4) 0.48972(12) 0.0584(9) Uani 1.0 4 d .
O5 O 0.28021(9) 0.8219(2) 0.51667(9) 0.0205(4) Uani 1.0 4 d .
O6 O 0.7500 0.2449(3) 0.2500 0.0189(5) Uani 1.0 2 d .
O7 O 0.50953(10) 0.4590(2) 0.11060(10) 0.0250(5) Uani 1.0 4 d .
O8 O 0.54243(9) 0.6907(2) 0.10514(9) 0.0227(4) Uani 1.0 4 d .
O9 O 0.50986(10) 0.5062(3) 0.33221(10) 0.0305(5) Uani 1.0 4 d .
O10 O 0.47931(8) 0.6221(2) 0.23691(10) 0.0231(4) Uani 1.0 4 d .
N1 N 0.26707(10) 1.3722(3) 0.44310(11) 0.0188(5) Uani 1.0 4 d .
N2 N 0.56027(10) 0.0680(3) 0.23067(10) 0.0152(4) Uani 1.0 4 d .
C1 C 0.32236(12) 0.9140(3) 0.39517(12) 0.0135(5) Uani 1.0 4 d .
C2 C 0.25706(12) 0.9101(3) 0.40789(12) 0.0141(5) Uani 1.0 4 d .
C3 C 0.38097(12) 0.8919(3) 0.44408(12) 0.0161(5) Uani 1.0 4 d .
C4 C 0.47031(14) 0.7298(4) 0.47415(15) 0.0308(7) Uani 1.0 4 d .
C5 C 0.23277(13) 0.8802(3) 0.47428(13) 0.0198(6) Uani 1.0 4 d .
C6 C 0.26204(14) 0.7995(4) 0.58436(13) 0.0259(6) Uani 1.0 4 d .
C7 C 0.59963(12) 0.5420(3) 0.18547(12) 0.0139(5) Uani 1.0 4 d .
C8 C 0.59008(11) 0.5387(3) 0.25133(12) 0.0134(5) Uani 1.0 4 d .
C9 C 0.54519(12) 0.5569(3) 0.13097(13) 0.0164(5) Uani 1.0 4 d .
C10 C 0.48942(16) 0.7150(4) 0.05324(15) 0.0340(7) Uani 1.0 4 d .
C11 C 0.52376(12) 0.5527(3) 0.27883(13) 0.0170(5) Uani 1.0 4 d .
C12 C 0.41102(13) 0.6219(4) 0.25573(16) 0.0290(7) Uani 1.0 4 d .
C13 C 0.32124(13) 1.2887(3) 0.41022(13) 0.0206(6) Uani 1.0 4 d .
C14 C 0.39047(14) 1.3539(4) 0.41919(16) 0.0336(7) Uani 1.0 4 d .
C15 C 0.26324(16) 1.5269(3) 0.41765(15) 0.0293(7) Uani 1.0 4 d .
C16 C 0.25297(18) 1.5422(4) 0.34239(16) 0.0345(8) Uani 1.0 4 d .
C17 C 0.28151(14) 1.3782(4) 0.51839(13) 0.0239(6) Uani 1.0 4 d .
C18 C 0.28482(16) 1.2337(4) 0.55332(14) 0.0309(7) Uani 1.0 4 d .
C19 C 0.20237(13) 1.2910(4) 0.42500(15) 0.0278(7) Uani 1.0 4 d .
C20 C 0.14058(16) 1.3536(5) 0.4537(2) 0.0531(11) Uani 1.0 4 d .
C21 C 0.58776(13) 0.1579(3) 0.17570(13) 0.0232(6) Uani 1.0 4 d .
C22 C 0.57137(17) 0.1001(5) 0.10591(15) 0.0439(9) Uani 1.0 4 d .
C23 C 0.58801(13) -0.0845(3) 0.23109(15) 0.0236(6) Uani 1.0 4 d .
C24 C 0.66337(14) -0.0966(4) 0.23791(18) 0.0327(7) Uani 1.0 4 d .
C25 C 0.58151(14) 0.1447(4) 0.29545(14) 0.0274(6) Uani 1.0 4 d .
C26 C 0.5609(2) 0.0718(5) 0.35785(17) 0.0526(11) Uani 1.0 4 d .
C27 C 0.48471(12) 0.0559(3) 0.22107(14) 0.0205(6) Uani 1.0 4 d .
C28 C 0.44714(13) 0.1989(3) 0.22178(15) 0.0244(6) Uani 1.0 4 d .
H4A H 0.4944 0.6530 0.4522 0.0370 Uiso 1.0 4 calc R
H4B H 0.4609 0.6985 0.5192 0.0370 Uiso 1.0 4 calc R
H4C H 0.4979 0.8176 0.4771 0.0370 Uiso 1.0 4 calc R
H6A H 0.2599 0.8932 0.6071 0.0311 Uiso 1.0 4 calc R
H6B H 0.2958 0.7382 0.6083 0.0311 Uiso 1.0 4 calc R
H6C H 0.2182 0.7520 0.5836 0.0311 Uiso 1.0 4 calc R
H10A H 0.4463 0.7212 0.0733 0.0408 Uiso 1.0 4 calc R
H10B H 0.4883 0.6345 0.0214 0.0408 Uiso 1.0 4 calc R
H10C H 0.4979 0.8057 0.0300 0.0408 Uiso 1.0 4 calc R
H12A H 0.4099 0.6563 0.3018 0.0348 Uiso 1.0 4 calc R
H12B H 0.3930 0.5233 0.2523 0.0348 Uiso 1.0 4 calc R
H12C H 0.3838 0.6860 0.2258 0.0348 Uiso 1.0 4 calc R
H13A H 0.3230 1.1891 0.4286 0.0247 Uiso 1.0 4 calc R
H13B H 0.3083 1.2812 0.3618 0.0247 Uiso 1.0 4 calc R
H14A H 0.3903 1.4496 0.3981 0.0403 Uiso 1.0 4 calc R
H14B H 0.4224 1.2909 0.3984 0.0403 Uiso 1.0 4 calc R
H14C H 0.4037 1.3635 0.4669 0.0403 Uiso 1.0 4 calc R
H15A H 0.3052 1.5774 0.4330 0.0351 Uiso 1.0 4 calc R
H15B H 0.2259 1.5765 0.4381 0.0351 Uiso 1.0 4 calc R
H16A H 0.2904 1.4965 0.3215 0.0414 Uiso 1.0 4 calc R
H16B H 0.2509 1.6451 0.3305 0.0414 Uiso 1.0 4 calc R
H16C H 0.2110 1.4948 0.3266 0.0414 Uiso 1.0 4 calc R
H17A H 0.3248 1.4287 0.5282 0.0287 Uiso 1.0 4 calc R
H17B H 0.2463 1.4372 0.5375 0.0287 Uiso 1.0 4 calc R
H18A H 0.2434 1.1798 0.5420 0.0371 Uiso 1.0 4 calc R
H18B H 0.2901 1.2488 0.6017 0.0371 Uiso 1.0 4 calc R
H18C H 0.3231 1.1785 0.5390 0.0371 Uiso 1.0 4 calc R
H19A H 0.1948 1.2887 0.3758 0.0333 Uiso 1.0 4 calc R
H19B H 0.2079 1.1896 0.4405 0.0333 Uiso 1.0 4 calc R
H20A H 0.1332 1.4525 0.4371 0.0637 Uiso 1.0 4 calc R
H20B H 0.1471 1.3552 0.5026 0.0637 Uiso 1.0 4 calc R
H20C H 0.1016 1.2936 0.4401 0.0637 Uiso 1.0 4 calc R
H21A H 0.5698 0.2575 0.1782 0.0278 Uiso 1.0 4 calc R
H21B H 0.6371 0.1639 0.1838 0.0278 Uiso 1.0 4 calc R
H22A H 0.5228 0.1025 0.0956 0.0527 Uiso 1.0 4 calc R
H22B H 0.5874 0.0001 0.1032 0.0527 Uiso 1.0 4 calc R
H22C H 0.5934 0.1602 0.0737 0.0527 Uiso 1.0 4 calc R
H23A H 0.5697 -0.1382 0.2684 0.0283 Uiso 1.0 4 calc R
H23B H 0.5715 -0.1329 0.1891 0.0283 Uiso 1.0 4 calc R
H24A H 0.6805 -0.0520 0.2800 0.0392 Uiso 1.0 4 calc R
H24B H 0.6823 -0.0467 0.2005 0.0392 Uiso 1.0 4 calc R
H24C H 0.6763 -0.1990 0.2377 0.0392 Uiso 1.0 4 calc R
H25A H 0.6309 0.1543 0.2987 0.0329 Uiso 1.0 4 calc R
H25B H 0.5625 0.2437 0.2936 0.0329 Uiso 1.0 4 calc R
H26A H 0.5803 -0.0256 0.3610 0.0631 Uiso 1.0 4 calc R
H26B H 0.5119 0.0649 0.3562 0.0631 Uiso 1.0 4 calc R
H26C H 0.5771 0.1286 0.3970 0.0631 Uiso 1.0 4 calc R
H27A H 0.4690 -0.0067 0.2568 0.0246 Uiso 1.0 4 calc R
H27B H 0.4730 0.0071 0.1779 0.0246 Uiso 1.0 4 calc R
H28A H 0.4599 0.2596 0.1847 0.0293 Uiso 1.0 4 calc R
H28B H 0.4585 0.2490 0.2641 0.0293 Uiso 1.0 4 calc R
H28C H 0.3988 0.1805 0.2170 0.0293 Uiso 1.0 4 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W -0.8490 6.8722
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S1 W1 S1 145.77(3) yes . 2_555
S1 W1 S2 83.22(2) yes . .
S1 W1 S2 85.33(2) yes . 2_555
S1 W1 O1 107.116(16) yes . .
S1 W1 S2 85.33(2) yes 2_555 .
S1 W1 S2 83.22(2) yes 2_555 2_555
S1 W1 O1 107.116(16) yes 2_555 .
S2 W1 S2 140.36(3) yes . 2_555
S2 W1 O1 109.820(16) yes . .
S2 W1 O1 109.820(16) yes 2_555 .
S3 W2 S3 143.36(3) yes . 2_655
S3 W2 S4 83.10(2) yes . .
S3 W2 S4 86.16(2) yes . 2_655
S3 W2 O6 108.318(16) yes . .
S3 W2 S4 86.16(2) yes 2_655 .
S3 W2 S4 83.10(2) yes 2_655 2_655
S3 W2 O6 108.318(16) yes 2_655 .
S4 W2 S4 145.36(3) yes . 2_655
S4 W2 O6 107.319(16) yes . .
S4 W2 O6 107.319(16) yes 2_655 .
W1 S1 C1 107.32(9) yes . .
W1 S2 C2 106.92(9) yes . .
W2 S3 C7 106.74(9) yes . .
W2 S4 C8 106.78(9) yes . .
C3 O3 C4 116.3(2) yes . .
C5 O5 C6 116.1(2) yes . .
C9 O8 C10 115.4(2) yes . .
C11 O10 C12 115.6(3) yes . .
C13 N1 C15 110.6(2) yes . .
C13 N1 C17 111.1(2) yes . .
C13 N1 C19 105.5(2) yes . .
C15 N1 C17 107.6(2) yes . .
C15 N1 C19 111.3(2) yes . .
C17 N1 C19 110.8(2) yes . .
C21 N2 C23 111.2(2) yes . .
C21 N2 C25 106.0(2) yes . .
C21 N2 C27 111.00(19) yes . .
C23 N2 C25 110.5(2) yes . .
C23 N2 C27 107.13(19) yes . .
C25 N2 C27 111.1(2) yes . .
S1 C1 C2 121.12(19) yes . .
S1 C1 C3 112.03(18) yes . .
C2 C1 C3 126.8(3) yes . .
S2 C2 C1 119.79(19) yes . .
S2 C2 C5 116.08(18) yes . .
C1 C2 C5 124.1(3) yes . .
O2 C3 O3 124.5(3) yes . .
O2 C3 C1 125.2(3) yes . .
O3 C3 C1 110.1(2) yes . .
O4 C5 O5 122.8(3) yes . .
O4 C5 C2 124.6(3) yes . .
O5 C5 C2 112.6(3) yes . .
S3 C7 C8 120.86(18) yes . .
S3 C7 C9 114.01(18) yes . .
C8 C7 C9 125.0(3) yes . .
S4 C8 C7 120.22(18) yes . .
S4 C8 C11 115.85(18) yes . .
C7 C8 C11 123.9(2) yes . .
O7 C9 O8 123.6(3) yes . .
O7 C9 C7 124.2(3) yes . .
O8 C9 C7 112.1(2) yes . .
O9 C11 O10 122.9(3) yes . .
O9 C11 C8 124.8(3) yes . .
O10 C11 C8 112.3(3) yes . .
N1 C13 C14 115.0(3) yes . .
N1 C15 C16 115.0(3) yes . .
N1 C17 C18 115.5(3) yes . .
N1 C19 C20 115.1(3) yes . .
N2 C21 C22 114.5(3) yes . .
N2 C23 C24 115.7(3) yes . .
N2 C25 C26 115.4(3) yes . .
N2 C27 C28 115.1(2) yes . .
O3 C4 H4A 109.481 no . .
O3 C4 H4B 109.465 no . .
O3 C4 H4C 109.477 no . .
H4A C4 H4B 109.470 no . .
H4A C4 H4C 109.474 no . .
H4B C4 H4C 109.460 no . .
O5 C6 H6A 109.476 no . .
O5 C6 H6B 109.472 no . .
O5 C6 H6C 109.471 no . .
H6A C6 H6B 109.471 no . .
H6A C6 H6C 109.473 no . .
H6B C6 H6C 109.464 no . .
O8 C10 H10A 109.473 no . .
O8 C10 H10B 109.464 no . .
O8 C10 H10C 109.467 no . .
H10A C10 H10B 109.473 no . .
H10A C10 H10C 109.471 no . .
H10B C10 H10C 109.479 no . .
O10 C12 H12A 109.481 no . .
O10 C12 H12B 109.466 no . .
O10 C12 H12C 109.473 no . .
H12A C12 H12B 109.474 no . .
H12A C12 H12C 109.475 no . .
H12B C12 H12C 109.458 no . .
N1 C13 H13A 108.515 no . .
N1 C13 H13B 108.522 no . .
C14 C13 H13A 108.519 no . .
C14 C13 H13B 108.528 no . .
H13A C13 H13B 107.524 no . .
C13 C14 H14A 109.463 no . .
C13 C14 H14B 109.475 no . .
C13 C14 H14C 109.484 no . .
H14A C14 H14B 109.470 no . .
H14A C14 H14C 109.471 no . .
H14B C14 H14C 109.464 no . .
N1 C15 H15A 108.509 no . .
N1 C15 H15B 108.520 no . .
C16 C15 H15A 108.508 no . .
C16 C15 H15B 108.511 no . .
H15A C15 H15B 107.510 no . .
C15 C16 H16A 109.476 no . .
C15 C16 H16B 109.470 no . .
C15 C16 H16C 109.477 no . .
H16A C16 H16B 109.472 no . .
H16A C16 H16C 109.462 no . .
H16B C16 H16C 109.470 no . .
N1 C17 H17A 108.407 no . .
N1 C17 H17B 108.422 no . .
C18 C17 H17A 108.409 no . .
C18 C17 H17B 108.417 no . .
H17A C17 H17B 107.456 no . .
C17 C18 H18A 109.468 no . .
C17 C18 H18B 109.474 no . .
C17 C18 H18C 109.477 no . .
H18A C18 H18B 109.469 no . .
H18A C18 H18C 109.471 no . .
H18B C18 H18C 109.468 no . .
N1 C19 H19A 108.486 no . .
N1 C19 H19B 108.478 no . .
C20 C19 H19A 108.488 no . .
C20 C19 H19B 108.491 no . .
H19A C19 H19B 107.498 no . .
C19 C20 H20A 109.473 no . .
C19 C20 H20B 109.465 no . .
C19 C20 H20C 109.472 no . .
H20A C20 H20B 109.469 no . .
H20A C20 H20C 109.475 no . .
H20B C20 H20C 109.474 no . .
N2 C21 H21A 108.629 no . .
N2 C21 H21B 108.630 no . .
C22 C21 H21A 108.641 no . .
C22 C21 H21B 108.629 no . .
H21A C21 H21B 107.577 no . .
C21 C22 H22A 109.470 no . .
C21 C22 H22B 109.469 no . .
C21 C22 H22C 109.475 no . .
H22A C22 H22B 109.475 no . .
H22A C22 H22C 109.468 no . .
H22B C22 H22C 109.471 no . .
N2 C23 H23A 108.362 no . .
N2 C23 H23B 108.356 no . .
C24 C23 H23A 108.370 no . .
C24 C23 H23B 108.368 no . .
H23A C23 H23B 107.437 no . .
C23 C24 H24A 109.464 no . .
C23 C24 H24B 109.469 no . .
C23 C24 H24C 109.462 no . .
H24A C24 H24B 109.478 no . .
H24A C24 H24C 109.479 no . .
H24B C24 H24C 109.474 no . .
N2 C25 H25A 108.430 no . .
N2 C25 H25B 108.430 no . .
C26 C25 H25A 108.429 no . .
C26 C25 H25B 108.427 no . .
H25A C25 H25B 107.475 no . .
C25 C26 H26A 109.470 no . .
C25 C26 H26B 109.475 no . .
C25 C26 H26C 109.468 no . .
H26A C26 H26B 109.470 no . .
H26A C26 H26C 109.462 no . .
H26B C26 H26C 109.482 no . .
N2 C27 H27A 108.485 no . .
N2 C27 H27B 108.484 no . .
C28 C27 H27A 108.503 no . .
C28 C27 H27B 108.490 no . .
H27A C27 H27B 107.514 no . .
C27 C28 H28A 109.469 no . .
C27 C28 H28B 109.465 no . .
C27 C28 H28C 109.469 no . .
H28A C28 H28B 109.466 no . .
H28A C28 H28C 109.485 no . .
H28B C28 H28C 109.473 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
W1 S1 2.3643(6) yes .
W1 S1 2.3643(6) yes 2_555
W1 S2 2.3720(7) yes .
W1 S2 2.3720(7) yes 2_555
W1 O1 1.725(3) yes .
W2 S3 2.3788(6) yes .
W2 S3 2.3788(6) yes 2_655
W2 S4 2.3709(7) yes .
W2 S4 2.3709(7) yes 2_655
W2 O6 1.733(3) yes .
S1 C1 1.760(3) yes .
S2 C2 1.782(3) yes .
S3 C7 1.766(3) yes .
S4 C8 1.777(3) yes .
O2 C3 1.202(3) yes .
O3 C3 1.346(4) yes .
O3 C4 1.451(4) yes .
O4 C5 1.195(4) yes .
O5 C5 1.341(3) yes .
O5 C6 1.447(4) yes .
O7 C9 1.205(3) yes .
O8 C9 1.340(4) yes .
O8 C10 1.450(4) yes .
O9 C11 1.206(4) yes .
O10 C11 1.343(3) yes .
O10 C12 1.443(4) yes .
N1 C13 1.519(4) yes .
N1 C15 1.517(4) yes .
N1 C17 1.520(4) yes .
N1 C19 1.518(4) yes .
N2 C21 1.516(4) yes .
N2 C23 1.514(4) yes .
N2 C25 1.515(4) yes .
N2 C27 1.514(3) yes .
C1 C2 1.349(4) yes .
C1 C3 1.489(4) yes .
C2 C5 1.477(4) yes .
C7 C8 1.350(4) yes .
C7 C9 1.494(4) yes .
C8 C11 1.479(4) yes .
C13 C14 1.509(4) yes .
C15 C16 1.517(5) yes .
C17 C18 1.507(5) yes .
C19 C20 1.516(5) yes .
C21 C22 1.514(5) yes .
C23 C24 1.508(4) yes .
C25 C26 1.506(5) yes .
C27 C28 1.520(4) yes .
C4 H4A 0.980 no .
C4 H4B 0.980 no .
C4 H4C 0.980 no .
C6 H6A 0.980 no .
C6 H6B 0.980 no .
C6 H6C 0.980 no .
C10 H10A 0.980 no .
C10 H10B 0.980 no .
C10 H10C 0.980 no .
C12 H12A 0.980 no .
C12 H12B 0.980 no .
C12 H12C 0.980 no .
C13 H13A 0.990 no .
C13 H13B 0.990 no .
C14 H14A 0.980 no .
C14 H14B 0.980 no .
C14 H14C 0.980 no .
C15 H15A 0.990 no .
C15 H15B 0.990 no .
C16 H16A 0.980 no .
C16 H16B 0.980 no .
C16 H16C 0.980 no .
C17 H17A 0.990 no .
C17 H17B 0.990 no .
C18 H18A 0.980 no .
C18 H18B 0.980 no .
C18 H18C 0.980 no .
C19 H19A 0.990 no .
C19 H19B 0.990 no .
C20 H20A 0.980 no .
C20 H20B 0.980 no .
C20 H20C 0.980 no .
C21 H21A 0.990 no .
C21 H21B 0.990 no .
C22 H22A 0.980 no .
C22 H22B 0.980 no .
C22 H22C 0.980 no .
C23 H23A 0.990 no .
C23 H23B 0.990 no .
C24 H24A 0.980 no .
C24 H24B 0.980 no .
C24 H24C 0.980 no .
C25 H25A 0.990 no .
C25 H25B 0.990 no .
C26 H26A 0.980 no .
C26 H26B 0.980 no .
C26 H26C 0.980 no .
C27 H27A 0.990 no .
C27 H27B 0.990 no .
C28 H28A 0.980 no .
C28 H28B 0.980 no .
C28 H28C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
W1 C1 3.342(3) no 2_555
W1 C2 3.356(3) no 2_555
W2 C7 3.346(3) no 2_655
W2 C8 3.348(3) no 2_655
S1 O2 3.4738(19) no .
S1 O3 3.194(2) no .
S2 O4 3.024(3) no .
S3 O7 3.505(2) no .
S3 O8 3.3033(19) no .
S4 O9 3.044(3) no .
O2 O5 3.019(3) no .
O2 C2 3.276(3) no .
O2 C4 2.688(4) no .
O2 C5 3.556(4) no .
O3 O5 3.175(3) no .
O3 C2 3.329(3) no .
O4 C1 3.579(4) no .
O4 C6 2.643(4) no .
O5 C1 2.772(3) no .
O5 C3 2.651(4) no .
O7 O10 3.048(3) no .
O7 C8 3.237(3) no .
O7 C10 2.648(4) no .
O7 C11 3.480(4) no .
O8 O10 3.078(3) no .
O8 C8 3.331(3) no .
O9 C7 3.574(4) no .
O9 C12 2.641(4) no .
O10 C7 2.786(3) no .
O10 C9 2.651(4) no .
C3 C5 3.070(4) no .
C9 C11 3.031(4) no .
C13 C16 2.989(4) no .
C13 C18 3.057(4) no .
C14 C15 3.004(5) no .
C14 C16 3.516(5) no .
C14 C17 3.065(5) no .
C15 C20 3.060(5) no .
C16 C19 3.066(5) no .
C17 C20 3.027(5) no .
C18 C19 3.006(4) no .
C18 C20 3.568(5) no .
C21 C24 3.017(4) no .
C21 C28 3.047(4) no .
C22 C23 3.036(5) no .
C22 C27 3.016(5) no .
C23 C26 3.009(5) no .
C24 C25 3.042(5) no .
C25 C28 3.016(4) no .
C26 C27 3.048(5) no .
S1 C12 3.577(4) no .
S1 C27 3.570(3) no 1_565
O1 C13 3.486(3) no .
O1 C13 3.486(3) no 2_555
O1 C16 3.519(4) no .
O1 C16 3.519(4) no 2_555
O2 C13 3.536(4) no .
O2 C26 3.282(4) no 3_666
O4 C22 3.264(5) no 4_465
O5 C15 3.376(4) no 1_545
O6 C6 3.377(3) no 3_666
O6 C6 3.377(3) no 4_564
O6 C21 3.566(3) no .
O6 C21 3.566(3) no 2_655
O6 C24 3.599(4) no .
O6 C24 3.599(4) no 2_655
O7 C20 3.329(4) no 2_545
O7 C21 3.405(4) no .
O7 C22 3.541(5) no .
O7 C28 3.565(4) no .
O8 C23 3.348(4) no 1_565
O9 C14 3.366(4) no 1_545
O10 C23 3.481(4) no 1_565
C1 C13 3.473(4) no .
C2 C15 3.546(4) no 1_545
C4 C14 3.477(4) no 3_676
C5 C15 3.523(4) no 1_545
C6 O6 3.377(3) no 3_666
C7 C21 3.559(4) no .
C7 C23 3.580(4) no 1_565
C8 C23 3.502(4) no 1_565
C12 S1 3.577(4) no .
C13 O1 3.486(3) no .
C13 O2 3.536(4) no .
C13 C1 3.473(4) no .
C14 O9 3.366(4) no 1_565
C14 C4 3.477(4) no 3_676
C15 O5 3.376(4) no 1_565
C15 C2 3.546(4) no 1_565
C15 C5 3.523(4) no 1_565
C16 O1 3.519(4) no .
C20 O7 3.329(4) no 2_565
C21 O6 3.566(3) no .
C21 O7 3.405(4) no .
C21 C7 3.559(4) no .
C22 O4 3.264(5) no 4_564
C22 O7 3.541(5) no .
C23 O8 3.348(4) no 1_545
C23 O10 3.481(4) no 1_545
C23 C7 3.580(4) no 1_545
C23 C8 3.502(4) no 1_545
C24 O6 3.599(4) no .
C24 C24 3.466(4) no 2_655
C26 O2 3.282(4) no 3_666
C27 S1 3.570(3) no 1_545
C28 O7 3.565(4) no .
O2 H4B 2.9298 no .
O2 H4C 2.4161 no .
O4 H6A 2.7814 no .
O4 H6B 3.5872 no .
O4 H6C 2.4523 no .
O7 H10A 2.8089 no .
O7 H10B 2.4310 no .
O7 H10C 3.5885 no .
O9 H12A 2.4741 no .
O9 H12B 2.7440 no .
O9 H12C 3.5931 no .
O10 H10A 3.4288 no .
N1 H14A 2.7789 no .
N1 H14B 3.3812 no .
N1 H14C 2.7414 no .
N1 H16A 2.7683 no .
N1 H16B 3.3856 no .
N1 H16C 2.7647 no .
N1 H18A 2.7313 no .
N1 H18B 3.3835 no .
N1 H18C 2.8035 no .
N1 H20A 2.7740 no .
N1 H20B 2.7611 no .
N1 H20C 3.3862 no .
N2 H22A 2.7803 no .
N2 H22B 2.7270 no .
N2 H22C 3.3761 no .
N2 H24A 2.7671 no .
N2 H24B 2.7670 no .
N2 H24C 3.3820 no .
N2 H26A 2.7582 no .
N2 H26B 2.7642 no .
N2 H26C 3.3791 no .
N2 H28A 2.7839 no .
N2 H28B 2.7539 no .
N2 H28C 3.3860 no .
C3 H4A 3.1612 no .
C3 H4B 2.7705 no .
C3 H4C 2.4819 no .
C5 H6A 2.6858 no .
C5 H6B 3.1728 no .
C5 H6C 2.5287 no .
C9 H10A 2.6891 no .
C9 H10B 2.5091 no .
C9 H10C 3.1653 no .
C11 H12A 2.5436 no .
C11 H12B 2.6462 no .
C11 H12C 3.1720 no .
C13 H15A 2.7281 no .
C13 H15B 3.3420 no .
C13 H16A 2.6613 no .
C13 H16C 3.2842 no .
C13 H17A 2.6952 no .
C13 H17B 3.3488 no .
C13 H18A 3.3205 no .
C13 H18C 2.7771 no .
C13 H19A 2.5749 no .
C13 H19B 2.5578 no .
C14 H15A 2.7048 no .
C14 H16A 3.0052 no .
C14 H17A 2.7215 no .
C14 H18C 3.2700 no .
C15 H13A 3.3421 no .
C15 H13B 2.7132 no .
C15 H14A 2.6958 no .
C15 H14C 3.2788 no .
C15 H17A 2.6218 no .
C15 H17B 2.5907 no .
C15 H19A 2.6940 no .
C15 H19B 3.3476 no .
C15 H20A 2.7463 no .
C15 H20B 3.3746 no .
C16 H13B 2.6692 no .
C16 H14A 3.0153 no .
C16 H19A 2.7195 no .
C16 H20A 3.2707 no .
C17 H13A 2.6843 no .
C17 H13B 3.3491 no .
C17 H14A 3.4289 no .
C17 H14C 2.7238 no .
C17 H15A 2.5819 no .
C17 H15B 2.6335 no .
C17 H19A 3.3451 no .
C17 H19B 2.7045 no .
C17 H20A 3.3548 no .
C17 H20B 2.6942 no .
C18 H13A 2.7023 no .
C18 H14C 3.2694 no .
C18 H19B 2.6765 no .
C18 H20B 3.0811 no .
C19 H13A 2.5867 no .
C19 H13B 2.5487 no .
C19 H15A 3.3478 no .
C19 H15B 2.6884 no .
C19 H16A 3.3986 no .
C19 H16C 2.7441 no .
C19 H17A 3.3439 no .
C19 H17B 2.7239 no .
C19 H18A 2.6400 no .
C19 H18C 3.3713 no .
C20 H15B 2.7071 no .
C20 H16C 3.2738 no .
C20 H17B 2.7192 no .
C20 H18A 3.0703 no .
C21 H23A 3.3423 no .
C21 H23B 2.7211 no .
C21 H24A 3.3222 no .
C21 H24B 2.6942 no .
C21 H25A 2.5585 no .
C21 H25B 2.5812 no .
C21 H27A 3.3413 no .
C21 H27B 2.6889 no .
C21 H28A 2.7428 no .
C21 H28B 3.3468 no .
C22 H23B 2.7241 no .
C22 H24B 3.1251 no .
C22 H27B 2.6664 no .
C22 H28A 3.1857 no .
C23 H21A 3.3438 no .
C23 H21B 2.6943 no .
C23 H22A 3.4033 no .
C23 H22B 2.6835 no .
C23 H25A 2.6978 no .
C23 H25B 3.3341 no .
C23 H26A 2.6800 no .
C23 H26B 3.3290 no .
C23 H27A 2.5750 no .
C23 H27B 2.6081 no .
C24 H21B 2.6759 no .
C24 H22B 3.1366 no .
C24 H25A 2.7191 no .
C24 H26A 3.1445 no .
C25 H21A 2.5696 no .
C25 H21B 2.5786 no .
C25 H23A 2.6755 no .
C25 H23B 3.3336 no .
C25 H24A 2.7218 no .
C25 H24B 3.3722 no .
C25 H27A 2.7161 no .
C25 H27B 3.3421 no .
C25 H28A 3.3496 no .
C25 H28B 2.6752 no .
C26 H23A 2.6579 no .
C26 H24A 3.1642 no .
C26 H27A 2.7375 no .
C26 H28B 3.1409 no .
C27 H21A 2.7039 no .
C27 H21B 3.3425 no .
C27 H22A 2.7177 no .
C27 H22B 3.2835 no .
C27 H23A 2.6037 no .
C27 H23B 2.5737 no .
C27 H25A 3.3410 no .
C27 H25B 2.6880 no .
C27 H26A 3.3694 no .
C27 H26B 2.7310 no .
C28 H21A 2.7172 no .
C28 H22A 3.1699 no .
C28 H25B 2.6644 no .
C28 H26B 3.1624 no .
H10A H12C 3.4050 no .
H13A H14A 2.8440 no .
H13A H14B 2.3192 no .
H13A H14C 2.3686 no .
H13A H16A 3.5927 no .
H13A H17A 2.9808 no .
H13A H17B 3.5879 no .
H13A H18A 2.8721 no .
H13A H18C 2.2198 no .
H13A H19A 2.8574 no .
H13A H19B 2.3319 no .
H13B H14A 2.3380 no .
H13B H14B 2.3491 no .
H13B H14C 2.8449 no .
H13B H15A 3.0886 no .
H13B H15B 3.5862 no .
H13B H16A 2.1669 no .
H13B H16B 3.5922 no .
H13B H16C 2.8268 no .
H13B H19A 2.3097 no .
H13B H19B 2.7751 no .
H14A H15A 2.2254 no .
H14A H16A 2.4716 no .
H14A H16B 3.5127 no .
H14A H17A 3.0114 no .
H14B H16A 3.5189 no .
H14C H15A 2.8381 no .
H14C H17A 2.1550 no .
H14C H18C 2.8187 no .
H15A H16A 2.3591 no .
H15A H16B 2.3425 no .
H15A H16C 2.8509 no .
H15A H17A 2.3637 no .
H15A H17B 2.7973 no .
H15A H19A 3.5981 no .
H15B H16A 2.8508 no .
H15B H16B 2.3396 no .
H15B H16C 2.3620 no .
H15B H17A 2.9217 no .
H15B H17B 2.3856 no .
H15B H19A 2.9847 no .
H15B H19B 3.5913 no .
H15B H20A 2.1798 no .
H15B H20B 2.9381 no .
H16A H19A 2.9715 no .
H16C H19A 2.1795 no .
H16C H20A 2.8271 no .
H17A H18A 2.8417 no .
H17A H18B 2.3592 no .
H17A H18C 2.3211 no .
H17A H19B 3.5840 no .
H17B H18A 2.3803 no .
H17B H18B 2.3016 no .
H17B H18C 2.8400 no .
H17B H19B 3.0654 no .
H17B H20A 2.9259 no .
H17B H20B 2.1928 no .
H18A H19A 3.5545 no .
H18A H19B 2.1103 no .
H18A H20B 2.5974 no .
H18A H20C 3.5367 no .
H18B H19B 3.5664 no .
H18B H20B 3.5085 no .
H18C H19B 2.9290 no .
H19A H20A 2.3536 no .
H19A H20B 2.8494 no .
H19A H20C 2.3442 no .
H19B H20A 2.8493 no .
H19B H20B 2.3639 no .
H19B H20C 2.3341 no .
H21A H22A 2.3371 no .
H21A H22B 2.8492 no .
H21A H22C 2.3616 no .
H21A H25A 2.7997 no .
H21A H25B 2.3359 no .
H21A H27B 3.0157 no .
H21A H28A 2.2113 no .
H21A H28B 2.9127 no .
H21B H22A 2.8480 no .
H21B H22B 2.3801 no .
H21B H22C 2.3195 no .
H21B H23A 3.5790 no .
H21B H23B 3.0437 no .
H21B H24A 2.8674 no .
H21B H24B 2.1601 no .
H21B H24C 3.5901 no .
H21B H25A 2.3213 no .
H21B H25B 2.8470 no .
H21B H27B 3.5823 no .
H22A H23B 2.9899 no .
H22A H27B 2.1759 no .
H22A H28A 2.6843 no .
H22B H23A 3.5956 no .
H22B H23B 2.1595 no .
H22B H24B 2.6602 no .
H22B H27B 2.8256 no .
H22C H24B 3.5569 no .
H22C H27B 3.5913 no .
H23A H24A 2.3508 no .
H23A H24B 2.8427 no .
H23A H24C 2.3301 no .
H23A H25A 3.0097 no .
H23A H25B 3.5672 no .
H23A H26A 2.1277 no .
H23A H26B 2.8736 no .
H23A H26C 3.5642 no .
H23A H27A 2.3508 no .
H23A H27B 2.8893 no .
H23B H24A 2.8428 no .
H23B H24B 2.3510 no .
H23B H24C 2.3300 no .
H23B H25A 3.5944 no .
H23B H26A 3.5836 no .
H23B H27A 2.7946 no .
H23B H27B 2.3541 no .
H24A H25A 2.1928 no .
H24A H26A 2.6813 no .
H24B H25A 2.9460 no .
H25A H26A 2.3517 no .
H25A H26B 2.8414 no .
H25A H26C 2.3266 no .
H25A H28B 3.5780 no .
H25B H26A 2.8415 no .
H25B H26B 2.3468 no .
H25B H26C 2.3314 no .
H25B H27A 3.0319 no .
H25B H27B 3.5753 no .
H25B H28A 2.8941 no .
H25B H28B 2.1216 no .
H25B H28C 3.5649 no .
H26A H27A 2.9505 no .
H26B H27A 2.2176 no .
H26B H28B 2.6773 no .
H27A H28A 2.8525 no .
H27A H28B 2.3756 no .
H27A H28C 2.3319 no .
H27B H28A 2.3509 no .
H27B H28B 2.8533 no .
H27B H28C 2.3558 no .
W1 H13B 3.3698 no .
W1 H13B 3.3698 no 2_555
W1 H28C 3.3884 no 1_565
W1 H28C 3.3884 no 2_565
W2 H6B 3.4343 no 3_666
W2 H6B 3.4343 no 4_564
W2 H21B 3.5495 no .
W2 H21B 3.5495 no 2_655
S1 H12A 3.0599 no .
S1 H12C 3.1866 no .
S1 H13A 3.1975 no .
S1 H13B 3.2566 no .
S1 H16B 3.4815 no 1_545
S1 H26B 3.4928 no 1_565
S1 H27A 2.8018 no 1_565
S1 H28C 3.0883 no 1_565
S2 H12C 3.1137 no 2_555
S2 H16B 3.0023 no 1_545
S2 H19A 3.2505 no .
S2 H19B 3.0037 no .
S2 H27B 3.3911 no 2_565
S2 H28C 3.0541 no 2_565
S3 H6B 3.4696 no 4_564
S3 H6C 2.9860 no 4_564
S3 H17B 2.8552 no 4_574
S3 H18B 3.3533 no 4_574
S3 H20B 3.3461 no 4_574
S3 H21A 3.2820 no .
S3 H21B 3.3949 no .
S3 H24C 3.1167 no 1_565
S4 H6B 2.9104 no 3_666
S4 H17A 3.2806 no 3_676
S4 H17B 3.5090 no 3_676
S4 H18B 2.9803 no 3_676
S4 H24C 3.1012 no 1_565
S4 H25A 3.3291 no .
S4 H25B 3.1226 no .
O1 H13B 2.5239 no .
O1 H13B 2.5239 no 2_555
O1 H16A 3.0254 no .
O1 H16A 3.0254 no 2_555
O1 H16C 3.1099 no .
O1 H16C 3.1099 no 2_555
O1 H19A 2.9019 no .
O1 H19A 2.9019 no 2_555
O1 H28C 3.1153 no 1_565
O1 H28C 3.1153 no 2_565
O2 H4C 2.7702 no 3_676
O2 H13A 2.6836 no .
O2 H14B 3.3383 no .
O2 H14C 3.5324 no .
O2 H18C 2.7418 no .
O2 H26A 3.1738 no 3_666
O2 H26B 3.5133 no 1_565
O2 H26B 3.5751 no 3_666
O2 H26C 2.6415 no 3_666
O3 H12A 2.8565 no .
O3 H14A 2.9790 no 1_545
O3 H15A 2.6540 no 1_545
O3 H26C 3.5083 no 3_666
O4 H10A 3.1907 no 2_555
O4 H15B 3.3770 no 1_545
O4 H18A 3.0084 no .
O4 H19B 2.8827 no .
O4 H22B 3.1272 no 4_465
O4 H22C 2.5391 no 4_465
O5 H15A 2.8800 no 1_545
O5 H15B 2.9261 no 1_545
O5 H18A 3.4313 no .
O5 H18C 3.4240 no .
O5 H26C 3.2655 no 3_666
O6 H6A 3.1598 no 3_666
O6 H6A 3.1598 no 4_564
O6 H6B 3.0549 no 3_666
O6 H6B 3.0549 no 4_564
O6 H6C 3.3578 no 3_666
O6 H6C 3.3578 no 4_564
O6 H21B 2.6461 no .
O6 H21B 2.6461 no 2_655
O6 H24A 3.1521 no .
O6 H24A 3.1521 no 2_655
O6 H24B 3.1438 no .
O6 H24B 3.1438 no 2_655
O6 H25A 2.7689 no .
O6 H25A 2.7689 no 2_655
O7 H10B 2.7910 no 3_665
O7 H20A 2.9461 no 2_545
O7 H20C 2.8264 no 2_545
O7 H21A 2.5547 no .
O7 H22A 3.3180 no .
O7 H22C 3.3394 no .
O7 H28A 2.6083 no .
O8 H20B 3.0697 no 4_574
O8 H22B 2.9966 no 1_565
O8 H23B 2.3862 no 1_565
O8 H27B 3.5907 no 1_565
O9 H4A 2.8017 no .
O9 H4B 3.5463 no 3_666
O9 H14A 2.8634 no 1_545
O9 H14B 3.0185 no 1_545
O9 H25B 2.7753 no .
O9 H28B 2.8927 no .
O10 H23A 2.8997 no 1_565
O10 H23B 3.1133 no 1_565
O10 H27A 3.4590 no 1_565
O10 H28A 3.5216 no .
O10 H28B 3.5182 no .
C1 H12A 3.5659 no .
C1 H13A 2.6273 no .
C1 H13B 3.4638 no .
C1 H15A 3.2242 no 1_545
C1 H16B 3.1038 no 1_545
C1 H19B 3.5842 no .
C2 H13A 2.9110 no .
C2 H15A 3.2486 no 1_545
C2 H15B 3.2095 no 1_545
C2 H16B 2.8972 no 1_545
C2 H19B 2.8549 no .
C3 H13A 2.9872 no .
C3 H15A 3.2763 no 1_545
C3 H18C 3.5063 no .
C3 H26C 3.2479 no 3_666
C4 H14A 3.3533 no 1_545
C4 H14B 3.2268 no 3_676
C4 H14C 2.8418 no 3_676
C4 H26C 3.1078 no 3_666
C5 H13A 3.5325 no .
C5 H15A 3.2830 no 1_545
C5 H15B 2.8977 no 1_545
C5 H18A 3.0830 no .
C5 H18C 3.4941 no .
C5 H19B 2.9706 no .
C5 H22C 3.5640 no 4_465
C6 H17B 3.4833 no 1_545
C6 H21B 3.3268 no 4_465
C6 H22C 3.3870 no 4_465
C6 H25A 3.0926 no 3_666
C6 H26C 3.2819 no 3_666
C7 H21A 2.6961 no .
C7 H21B 3.5723 no .
C7 H23A 3.4632 no 1_565
C7 H23B 3.0562 no 1_565
C7 H24C 2.9904 no 1_565
C8 H21A 2.9968 no .
C8 H23A 3.0335 no 1_565
C8 H23B 3.2906 no 1_565
C8 H24C 2.9975 no 1_565
C8 H25B 2.9187 no .
C9 H10B 3.5557 no 3_665
C9 H20B 3.4951 no 4_574
C9 H21A 2.9531 no .
C9 H23B 3.1236 no 1_565
C9 H28A 3.4465 no .
C10 H20A 3.4642 no 2_545
C10 H20B 3.4444 no 4_574
C10 H20C 3.3058 no 4_574
C10 H22A 3.4251 no 3_665
C10 H22B 3.3911 no 1_565
C10 H22C 3.1570 no 3_665
C10 H23B 3.3869 no 1_565
C11 H21A 3.5534 no .
C11 H23A 3.0105 no 1_565
C11 H23B 3.5822 no 1_565
C11 H25B 2.9663 no .
C11 H28A 3.4915 no .
C11 H28B 3.0990 no .
C12 H14A 3.3240 no 1_545
C12 H16A 3.0597 no 1_545
C12 H16B 3.5691 no 2_545
C12 H16C 3.0804 no 2_545
C12 H28B 3.5734 no .
C14 H4A 3.4927 no 1_565
C14 H4A 3.3355 no 3_676
C14 H4B 3.1758 no 3_676
C14 H4C 3.3422 no 3_676
C16 H12A 3.4630 no 1_565
C16 H12B 3.4460 no 1_565
C16 H12B 3.3740 no 2_565
C16 H12C 3.2551 no 2_565
C16 H16A 3.3696 no 2_555
C16 H16B 3.5953 no 2_555
C16 H16C 3.5462 no 2_555
C18 H6A 3.3735 no .
C19 H28C 3.5278 no 2_565
C20 H10B 3.4251 no 4_475
C20 H28A 3.4240 no 2_565
C21 H6C 3.4081 no 4_564
C22 H6C 3.2991 no 4_564
C22 H10C 3.3998 no 1_545
C22 H10C 3.0950 no 3_665
C24 H18B 3.5759 no 3_666
C24 H24A 3.1962 no 2_655
C24 H24B 3.2765 no 2_655
C24 H24C 3.3467 no 2_655
C25 H6B 3.2029 no 3_666
C26 H4B 3.3086 no 3_666
C26 H6B 3.3895 no 3_666
C26 H14B 3.5709 no 1_545
C28 H12B 3.2581 no .
C28 H19A 3.4339 no 2_545
C28 H20C 3.4401 no 2_545
H4A O9 2.8017 no .
H4A C14 3.4927 no 1_545
H4A C14 3.3355 no 3_676
H4A H4A 3.4134 no 3_666
H4A H4B 3.4043 no 3_666
H4A H12A 3.3558 no .
H4A H14A 2.9542 no 1_545
H4A H14B 3.3654 no 3_676
H4A H14C 3.2571 no 1_545
H4A H14C 2.5189 no 3_676
H4B O9 3.5463 no 3_666
H4B C14 3.1758 no 3_676
H4B C26 3.3086 no 3_666
H4B H4A 3.4043 no 3_666
H4B H14A 3.5633 no 1_545
H4B H14A 3.5763 no 3_676
H4B H14B 2.7663 no 3_676
H4B H14C 3.4364 no 1_545
H4B H14C 2.7646 no 3_676
H4B H26B 3.3379 no 3_666
H4B H26C 2.4796 no 3_666
H4C O2 2.7702 no 3_676
H4C C14 3.3422 no 3_676
H4C H4C 3.4911 no 3_676
H4C H14B 3.0382 no 3_676
H4C H14C 2.7614 no 3_676
H4C H26A 3.2866 no 1_565
H4C H26B 3.3597 no 1_565
H4C H26B 3.5375 no 3_666
H4C H26C 3.0713 no 3_666
H6A O6 3.1598 no 3_666
H6A C18 3.3735 no .
H6A H18A 2.9601 no .
H6A H18B 3.3428 no .
H6A H18C 3.2647 no .
H6A H21B 3.0379 no 4_465
H6A H22B 3.5843 no 4_465
H6A H22C 3.3871 no 4_465
H6A H24A 2.8866 no 3_666
H6A H24B 2.8910 no 4_465
H6A H25A 2.8205 no 3_666
H6A H26A 3.4411 no 3_666
H6A H26C 3.2753 no 3_666
H6B W2 3.4343 no 3_666
H6B S3 3.4696 no 4_465
H6B S4 2.9104 no 3_666
H6B O6 3.0549 no 3_666
H6B C25 3.2029 no 3_666
H6B C26 3.3895 no 3_666
H6B H17A 3.3511 no 1_545
H6B H17B 3.2439 no 1_545
H6B H25A 2.4969 no 3_666
H6B H25B 3.3404 no 3_666
H6B H26C 2.8351 no 3_666
H6C S3 2.9860 no 4_465
H6C O6 3.3578 no 3_666
H6C C21 3.4081 no 4_465
H6C C22 3.2991 no 4_465
H6C H15B 3.3540 no 1_545
H6C H17B 3.1134 no 1_545
H6C H21B 2.7853 no 4_465
H6C H22B 3.5202 no 4_465
H6C H22C 2.6200 no 4_465
H10A O4 3.1907 no 2_555
H10A H20A 2.9468 no 2_545
H10A H22C 3.1958 no 3_665
H10A H23B 3.5582 no 1_565
H10A H27B 3.3919 no 1_565
H10B O7 2.7910 no 3_665
H10B C9 3.5557 no 3_665
H10B C20 3.4251 no 4_574
H10B H10B 2.6811 no 3_665
H10B H20A 3.1175 no 2_545
H10B H20A 3.5515 no 4_574
H10B H20B 3.2270 no 4_574
H10B H20C 2.9608 no 4_574
H10B H22A 3.3751 no 3_665
H10B H22C 3.0761 no 3_665
H10C C22 3.3998 no 1_565
H10C C22 3.0950 no 3_665
H10C H20B 3.4144 no 4_574
H10C H20C 2.9892 no 4_574
H10C H22A 3.0666 no 1_565
H10C H22A 2.6643 no 3_665
H10C H22B 2.8669 no 1_565
H10C H22B 3.5530 no 3_665
H10C H22C 2.6870 no 3_665
H10C H23B 3.4689 no 1_565
H10C H27B 3.5701 no 1_565
H12A S1 3.0599 no .
H12A O3 2.8565 no .
H12A C1 3.5659 no .
H12A C16 3.4630 no 1_545
H12A H4A 3.3558 no .
H12A H14A 2.7649 no 1_545
H12A H15A 3.5557 no 1_545
H12A H16A 2.8598 no 1_545
H12A H16B 3.2740 no 1_545
H12A H27A 3.4723 no 1_565
H12B C16 3.4460 no 1_545
H12B C16 3.3740 no 2_545
H12B C28 3.2581 no .
H12B H14A 3.0100 no 1_545
H12B H16A 2.5709 no 1_545
H12B H16B 3.5285 no 1_545
H12B H16B 3.4112 no 2_545
H12B H16C 2.5367 no 2_545
H12B H28A 3.1348 no .
H12B H28B 2.8544 no .
H12B H28C 3.2477 no .
H12C S1 3.1866 no .
H12C S2 3.1137 no 2_555
H12C C16 3.2551 no 2_545
H12C H16A 3.2799 no 1_545
H12C H16B 3.5259 no 1_545
H12C H16B 2.8726 no 2_545
H12C H16C 2.7451 no 2_545
H12C H27A 3.3452 no 1_565
H13A S1 3.1975 no .
H13A O2 2.6836 no .
H13A C1 2.6273 no .
H13A C2 2.9110 no .
H13A C3 2.9872 no .
H13A C5 3.5325 no .
H13B W1 3.3698 no .
H13B S1 3.2566 no .
H13B O1 2.5239 no .
H13B C1 3.4638 no .
H14A O3 2.9790 no 1_565
H14A O9 2.8634 no 1_565
H14A C4 3.3533 no 1_565
H14A C12 3.3240 no 1_565
H14A H4A 2.9542 no 1_565
H14A H4B 3.5633 no 1_565
H14A H4B 3.5763 no 3_676
H14A H12A 2.7649 no 1_565
H14A H12B 3.0100 no 1_565
H14B O2 3.3383 no .
H14B O9 3.0185 no 1_565
H14B C4 3.2268 no 3_676
H14B C26 3.5709 no 1_565
H14B H4A 3.3654 no 3_676
H14B H4B 2.7663 no 3_676
H14B H4C 3.0382 no 3_676
H14B H26B 2.9141 no 1_565
H14B H26C 3.4396 no 1_565
H14B H28B 2.8665 no 1_565
H14C O2 3.5324 no .
H14C C4 2.8418 no 3_676
H14C H4A 3.2571 no 1_565
H14C H4A 2.5189 no 3_676
H14C H4B 3.4364 no 1_565
H14C H4B 2.7646 no 3_676
H14C H4C 2.7614 no 3_676
H15A O3 2.6540 no 1_565
H15A O5 2.8800 no 1_565
H15A C1 3.2242 no 1_565
H15A C2 3.2486 no 1_565
H15A C3 3.2763 no 1_565
H15A C5 3.2830 no 1_565
H15A H12A 3.5557 no 1_565
H15B O4 3.3770 no 1_565
H15B O5 2.9261 no 1_565
H15B C2 3.2095 no 1_565
H15B C5 2.8977 no 1_565
H15B H6C 3.3540 no 1_565
H16A O1 3.0254 no .
H16A C12 3.0597 no 1_565
H16A C16 3.3696 no 2_555
H16A H12A 2.8598 no 1_565
H16A H12B 2.5709 no 1_565
H16A H12C 3.2799 no 1_565
H16A H16A 3.1931 no 2_555
H16A H16B 3.3944 no 2_555
H16A H16C 2.9714 no 2_555
H16B S1 3.4815 no 1_565
H16B S2 3.0023 no 1_565
H16B C1 3.1038 no 1_565
H16B C2 2.8972 no 1_565
H16B C12 3.5691 no 2_565
H16B C16 3.5953 no 2_555
H16B H12A 3.2740 no 1_565
H16B H12B 3.5285 no 1_565
H16B H12B 3.4112 no 2_565
H16B H12C 3.5259 no 1_565
H16B H12C 2.8726 no 2_565
H16B H16A 3.3944 no 2_555
H16B H16B 3.2309 no 2_555
H16B H16C 3.5779 no 2_555
H16C O1 3.1099 no .
H16C C12 3.0804 no 2_565
H16C C16 3.5462 no 2_555
H16C H12B 2.5367 no 2_565
H16C H12C 2.7451 no 2_565
H16C H16A 2.9714 no 2_555
H16C H16B 3.5779 no 2_555
H16C H16C 3.5475 no 2_555
H17A S4 3.2806 no 3_676
H17A H6B 3.3511 no 1_565
H17B S3 2.8552 no 4_475
H17B S4 3.5090 no 3_676
H17B C6 3.4833 no 1_565
H17B H6B 3.2439 no 1_565
H17B H6C 3.1134 no 1_565
H18A O4 3.0084 no .
H18A O5 3.4313 no .
H18A C5 3.0830 no .
H18A H6A 2.9601 no .
H18B S3 3.3533 no 4_475
H18B S4 2.9803 no 3_676
H18B C24 3.5759 no 3_666
H18B H6A 3.3428 no .
H18B H24A 3.0149 no 3_666
H18B H24B 3.5621 no 4_465
H18B H24C 3.2805 no 3_666
H18B H26A 3.3543 no 3_666
H18C O2 2.7418 no .
H18C O5 3.4240 no .
H18C C3 3.5063 no .
H18C C5 3.4941 no .
H18C H6A 3.2647 no .
H18C H26A 3.0342 no 3_666
H19A S2 3.2505 no .
H19A O1 2.9019 no .
H19A C28 3.4339 no 2_565
H19A H28A 3.2537 no 2_565
H19A H28C 2.7341 no 2_565
H19B S2 3.0037 no .
H19B O4 2.8827 no .
H19B C1 3.5842 no .
H19B C2 2.8549 no .
H19B C5 2.9706 no .
H20A O7 2.9461 no 2_565
H20A C10 3.4642 no 2_565
H20A H10A 2.9468 no 2_565
H20A H10B 3.1175 no 2_565
H20A H10B 3.5515 no 4_475
H20A H28A 3.4595 no 2_565
H20B S3 3.3461 no 4_475
H20B O8 3.0697 no 4_475
H20B C9 3.4951 no 4_475
H20B C10 3.4444 no 4_475
H20B H10B 3.2270 no 4_475
H20B H10C 3.4144 no 4_475
H20C O7 2.8264 no 2_565
H20C C10 3.3058 no 4_475
H20C C28 3.4401 no 2_565
H20C H10B 2.9608 no 4_475
H20C H10C 2.9892 no 4_475
H20C H22A 3.0921 no 2_565
H20C H28A 2.7303 no 2_565
H20C H28C 3.3234 no 2_565
H21A S3 3.2820 no .
H21A O7 2.5547 no .
H21A C7 2.6961 no .
H21A C8 2.9968 no .
H21A C9 2.9531 no .
H21A C11 3.5534 no .
H21B W2 3.5495 no .
H21B S3 3.3949 no .
H21B O6 2.6461 no .
H21B C6 3.3268 no 4_564
H21B C7 3.5723 no .
H21B H6A 3.0379 no 4_564
H21B H6C 2.7853 no 4_564
H22A O7 3.3180 no .
H22A C10 3.4251 no 3_665
H22A H10B 3.3751 no 3_665
H22A H10C 3.0666 no 1_545
H22A H10C 2.6643 no 3_665
H22A H20C 3.0921 no 2_545
H22B O4 3.1272 no 4_564
H22B O8 2.9966 no 1_545
H22B C10 3.3911 no 1_545
H22B H6A 3.5843 no 4_564
H22B H6C 3.5202 no 4_564
H22B H10C 2.8669 no 1_545
H22B H10C 3.5530 no 3_665
H22C O4 2.5391 no 4_564
H22C O7 3.3394 no .
H22C C5 3.5640 no 4_564
H22C C6 3.3870 no 4_564
H22C C10 3.1570 no 3_665
H22C H6A 3.3871 no 4_564
H22C H6C 2.6200 no 4_564
H22C H10A 3.1958 no 3_665
H22C H10B 3.0761 no 3_665
H22C H10C 2.6870 no 3_665
H23A O10 2.8997 no 1_545
H23A C7 3.4632 no 1_545
H23A C8 3.0335 no 1_545
H23A C11 3.0105 no 1_545
H23B O8 2.3862 no 1_545
H23B O10 3.1133 no 1_545
H23B C7 3.0562 no 1_545
H23B C8 3.2906 no 1_545
H23B C9 3.1236 no 1_545
H23B C10 3.3869 no 1_545
H23B C11 3.5822 no 1_545
H23B H10A 3.5582 no 1_545
H23B H10C 3.4689 no 1_545
H24A O6 3.1521 no .
H24A C24 3.1962 no 2_655
H24A H6A 2.8866 no 3_666
H24A H18B 3.0149 no 3_666
H24A H24A 3.1085 no 2_655
H24A H24B 2.7460 no 2_655
H24A H24C 3.2124 no 2_655
H24B O6 3.1438 no .
H24B C24 3.2765 no 2_655
H24B H6A 2.8910 no 4_564
H24B H18B 3.5621 no 4_564
H24B H24A 2.7460 no 2_655
H24B H24B 3.2451 no 2_655
H24B H24C 3.3207 no 2_655
H24C S3 3.1167 no 1_545
H24C S4 3.1012 no 1_545
H24C C7 2.9904 no 1_545
H24C C8 2.9975 no 1_545
H24C C24 3.3467 no 2_655
H24C H18B 3.2805 no 3_666
H24C H24A 3.2124 no 2_655
H24C H24B 3.3207 no 2_655
H24C H24C 2.9557 no 2_655
H25A S4 3.3291 no .
H25A O6 2.7689 no .
H25A C6 3.0926 no 3_666
H25A H6A 2.8205 no 3_666
H25A H6B 2.4969 no 3_666
H25B S4 3.1226 no .
H25B O9 2.7753 no .
H25B C8 2.9187 no .
H25B C11 2.9663 no .
H25B H6B 3.3404 no 3_666
H26A O2 3.1738 no 3_666
H26A H4C 3.2866 no 1_545
H26A H6A 3.4411 no 3_666
H26A H18B 3.3543 no 3_666
H26A H18C 3.0342 no 3_666
H26B S1 3.4928 no 1_545
H26B O2 3.5133 no 1_545
H26B O2 3.5751 no 3_666
H26B H4B 3.3379 no 3_666
H26B H4C 3.3597 no 1_545
H26B H4C 3.5375 no 3_666
H26B H14B 2.9141 no 1_545
H26C O2 2.6415 no 3_666
H26C O3 3.5083 no 3_666
H26C O5 3.2655 no 3_666
H26C C3 3.2479 no 3_666
H26C C4 3.1078 no 3_666
H26C C6 3.2819 no 3_666
H26C H4B 2.4796 no 3_666
H26C H4C 3.0713 no 3_666
H26C H6A 3.2753 no 3_666
H26C H6B 2.8351 no 3_666
H26C H14B 3.4396 no 1_545
H27A S1 2.8018 no 1_545
H27A O10 3.4590 no 1_545
H27A H12A 3.4723 no 1_545
H27A H12C 3.3452 no 1_545
H27B S2 3.3911 no 2_545
H27B O8 3.5907 no 1_545
H27B H10A 3.3919 no 1_545
H27B H10C 3.5701 no 1_545
H28A O7 2.6083 no .
H28A O10 3.5216 no .
H28A C9 3.4465 no .
H28A C11 3.4915 no .
H28A C20 3.4240 no 2_545
H28A H12B 3.1348 no .
H28A H19A 3.2537 no 2_545
H28A H20A 3.4595 no 2_545
H28A H20C 2.7303 no 2_545
H28B O9 2.8927 no .
H28B O10 3.5182 no .
H28B C11 3.0990 no .
H28B C12 3.5734 no .
H28B H12B 2.8544 no .
H28B H14B 2.8665 no 1_545
H28C W1 3.3884 no 1_545
H28C S1 3.0883 no 1_545
H28C S2 3.0541 no 2_545
H28C O1 3.1153 no 1_545
H28C C19 3.5278 no 2_545
H28C H12B 3.2477 no .
H28C H19A 2.7341 no 2_545
H28C H20C 3.3234 no 2_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S1 W1 S1 C1 -81.64(5) no . 2_555 2_555
S1 W1 S1 C1 -81.64(5) no 2_555 . .
S1 W1 S2 C2 10.81(3) no . . .
S2 W1 S1 C1 -10.34(3) no . . .
S1 W1 S2 C2 158.49(4) no . 2_555 2_555
S2 W1 S1 C1 -152.33(4) no 2_555 . .
O1 W1 S1 C1 98.36(3) no . . .
S1 W1 S2 C2 158.49(4) no 2_555 . .
S2 W1 S1 C1 -152.33(4) no . 2_555 2_555
S1 W1 S2 C2 10.81(3) no 2_555 2_555 2_555
S2 W1 S1 C1 -10.34(3) no 2_555 2_555 2_555
O1 W1 S1 C1 98.36(3) no . 2_555 2_555
S2 W1 S2 C2 85.02(4) no . 2_555 2_555
S2 W1 S2 C2 85.02(4) no 2_555 . .
O1 W1 S2 C2 -94.98(3) no . . .
O1 W1 S2 C2 -94.98(3) no . 2_555 2_555
S3 W2 S3 C7 -86.31(5) no . 2_655 2_655
S3 W2 S3 C7 -86.31(5) no 2_655 . .
S3 W2 S4 C8 12.78(3) no . . .
S4 W2 S3 C7 -12.32(3) no . . .
S3 W2 S4 C8 157.69(4) no . 2_655 2_655
S4 W2 S3 C7 -159.33(4) no 2_655 . .
O6 W2 S3 C7 93.69(3) no . . .
S3 W2 S4 C8 157.69(4) no 2_655 . .
S4 W2 S3 C7 -159.33(4) no . 2_655 2_655
S3 W2 S4 C8 12.78(3) no 2_655 2_655 2_655
S4 W2 S3 C7 -12.32(3) no 2_655 2_655 2_655
O6 W2 S3 C7 93.69(3) no . 2_655 2_655
S4 W2 S4 C8 85.69(5) no . 2_655 2_655
S4 W2 S4 C8 85.69(5) no 2_655 . .
O6 W2 S4 C8 -94.31(3) no . . .
O6 W2 S4 C8 -94.31(3) no . 2_655 2_655
W1 S1 C1 C2 8.2(2) no . . .
W1 S1 C1 C3 -169.24(11) no . . .
W1 S2 C2 C1 -10.07(19) no . . .
W1 S2 C2 C5 169.32(12) no . . .
W2 S3 C7 C8 9.97(19) no . . .
W2 S3 C7 C9 -165.34(11) no . . .
W2 S4 C8 C7 -11.79(19) no . . .
W2 S4 C8 C11 165.76(12) no . . .
C4 O3 C3 O2 -1.7(4) no . . .
C4 O3 C3 C1 172.57(19) no . . .
C6 O5 C5 O4 -3.8(4) no . . .
C6 O5 C5 C2 175.4(2) no . . .
C10 O8 C9 O7 4.6(4) no . . .
C10 O8 C9 C7 -178.2(2) no . . .
C12 O10 C11 O9 -7.6(4) no . . .
C12 O10 C11 C8 171.4(2) no . . .
C13 N1 C15 C16 55.1(3) no . . .
C15 N1 C13 C14 57.1(3) no . . .
C13 N1 C17 C18 -60.8(3) no . . .
C17 N1 C13 C14 -62.3(3) no . . .
C13 N1 C19 C20 178.9(2) no . . .
C19 N1 C13 C14 177.60(19) no . . .
C15 N1 C17 C18 178.0(2) no . . .
C17 N1 C15 C16 176.7(2) no . . .
C15 N1 C19 C20 -61.0(3) no . . .
C19 N1 C15 C16 -61.8(3) no . . .
C17 N1 C19 C20 58.6(3) no . . .
C19 N1 C17 C18 56.1(3) no . . .
C21 N2 C23 C24 56.6(3) no . . .
C23 N2 C21 C22 60.5(3) no . . .
C21 N2 C25 C26 -178.56(19) no . . .
C25 N2 C21 C22 -179.44(19) no . . .
C21 N2 C27 C28 -60.5(3) no . . .
C27 N2 C21 C22 -58.7(3) no . . .
C23 N2 C25 C26 -58.0(3) no . . .
C25 N2 C23 C24 -60.8(3) no . . .
C23 N2 C27 C28 177.9(2) no . . .
C27 N2 C23 C24 178.1(2) no . . .
C25 N2 C27 C28 57.1(3) no . . .
C27 N2 C25 C26 60.8(3) no . . .
S1 C1 C2 S2 1.3(3) no . . .
S1 C1 C2 C5 -178.05(15) no . . .
S1 C1 C3 O2 96.5(3) no . . .
S1 C1 C3 O3 -77.7(3) no . . .
C2 C1 C3 O2 -80.8(4) no . . .
C2 C1 C3 O3 105.0(3) no . . .
C3 C1 C2 S2 178.4(2) no . . .
C3 C1 C2 C5 -1.0(4) no . . .
S2 C2 C5 O4 -15.9(4) no . . .
S2 C2 C5 O5 164.88(16) no . . .
C1 C2 C5 O4 163.5(3) no . . .
C1 C2 C5 O5 -15.7(4) no . . .
S3 C7 C8 S4 1.2(3) no . . .
S3 C7 C8 C11 -176.12(15) no . . .
S3 C7 C9 O7 96.0(3) no . . .
S3 C7 C9 O8 -81.2(3) no . . .
C8 C7 C9 O7 -79.1(4) no . . .
C8 C7 C9 O8 103.7(3) no . . .
C9 C7 C8 S4 176.00(19) no . . .
C9 C7 C8 C11 -1.4(4) no . . .
S4 C8 C11 O9 -22.3(4) no . . .
S4 C8 C11 O10 158.67(15) no . . .
C7 C8 C11 O9 155.2(3) no . . .
C7 C8 C11 O10 -23.9(4) no . . .
