#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/23/4322381.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_4322381
loop_
_publ_author_name
'Christine A. Goddard'
'R. H. Holm'
_publ_section_title
;
 Synthesis and Reactivity Aspects of the Bis(dithiolene) Chalcogenide
 Series [WIVQ(S2C2R2)2]2- (Q = O, S, Se)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5389
_journal_page_last               5398
_journal_paper_doi               10.1021/ic9903329
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C46 H64 N2 O1.5 S4 W'
_chemical_formula_weight         981.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.5920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.3362(3)
_cell_length_b                   17.6679(3)
_cell_length_c                   30.9649(2)
_cell_measurement_temperature    213(2)
_cell_volume                     9218.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            48614
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             4032
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.005
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         16229
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_obs          0.0412
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0560P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1035
_refine_ls_wR_factor_obs         0.0973
_reflns_number_observed          11774
_reflns_number_total             16232
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9903329_3.cif
_cod_data_source_block           cag19a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C46 H64 N2 O1.50 S4 W'
_cod_database_code               4322381
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
W1 W 0.564794(13) 0.969146(14) 0.228734(7) 0.03206(7) Uani 1 d . .
W2 W 0.927393(13) 0.658311(14) 0.223364(7) 0.03343(8) Uani 1 d . .
S1 S 0.58056(9) 1.06310(9) 0.17728(5) 0.0380(3) Uani 1 d . .
S2 S 0.44681(9) 0.94417(9) 0.17441(5) 0.0356(3) Uani 1 d . .
S3 S 0.49034(9) 0.93729(10) 0.28106(5) 0.0443(4) Uani 1 d . .
S4 S 0.62192(8) 1.05906(9) 0.28388(5) 0.0376(3) Uani 1 d . .
S5 S 0.90873(9) 0.57366(9) 0.27953(5) 0.0396(4) Uani 1 d . .
S6 S 1.04803(9) 0.68372(9) 0.27552(5) 0.0394(4) Uani 1 d . .
S7 S 1.00626(9) 0.67407(9) 0.17094(5) 0.0371(3) Uani 1 d . .
S8 S 0.86072(9) 0.57070(9) 0.16948(5) 0.0370(3) Uani 1 d . .
O1 O 0.6330(2) 0.8973(2) 0.22793(12) 0.0392(9) Uani 1 d . .
O2 O 0.8648(2) 0.7347(2) 0.22236(12) 0.0475(11) Uani 1 d . .
C1 C 0.5069(3) 1.0484(3) 0.1269(2) 0.0344(13) Uani 1 d . .
C2 C 0.5190(3) 1.0953(4) 0.0890(2) 0.0411(15) Uani 1 d . .
C3 C 0.5357(4) 1.0615(4) 0.0517(2) 0.050(2) Uani 1 d . .
H3A H 0.5384(4) 1.0085(4) 0.0504(2) 0.060 Uiso 1 calc R .
C4 C 0.5486(4) 1.1041(6) 0.0165(2) 0.076(3) Uani 1 d . .
H4A H 0.5591(4) 1.0804(6) -0.0086(2) 0.091 Uiso 1 calc R .
C5 C 0.5456(5) 1.1815(6) 0.0191(3) 0.089(3) Uani 1 d . .
H5A H 0.5541(5) 1.2108(6) -0.0047(3) 0.106 Uiso 1 calc R .
C6 C 0.5307(5) 1.2166(5) 0.0553(3) 0.077(3) Uani 1 d . .
H6A H 0.5286(5) 1.2697(5) 0.0565(3) 0.093 Uiso 1 calc R .
C7 C 0.5184(4) 1.1729(4) 0.0907(2) 0.058(2) Uani 1 d . .
H7A H 0.5096(4) 1.1971(4) 0.1162(2) 0.070 Uiso 1 calc R .
C8 C 0.4485(3) 0.9982(3) 0.1254(2) 0.0322(13) Uani 1 d . .
C9 C 0.3802(3) 0.9847(3) 0.0873(2) 0.0346(14) Uani 1 d . .
C10 C 0.3433(4) 1.0439(4) 0.0600(2) 0.046(2) Uani 1 d . .
H10A H 0.3630(4) 1.0934(4) 0.0654(2) 0.055 Uiso 1 calc R .
C11 C 0.2784(4) 1.0307(4) 0.0252(2) 0.051(2) Uani 1 d . .
H11A H 0.2552(4) 1.0714(4) 0.0072(2) 0.061 Uiso 1 calc R .
C12 C 0.2471(4) 0.9595(4) 0.0164(2) 0.054(2) Uani 1 d . .
H12A H 0.2029(4) 0.9511(4) -0.0073(2) 0.065 Uiso 1 calc R .
C13 C 0.2818(4) 0.9007(4) 0.0429(2) 0.050(2) Uani 1 d . .
H13A H 0.2613(4) 0.8515(4) 0.0372(2) 0.060 Uiso 1 calc R .
C14 C 0.3468(3) 0.9129(4) 0.0780(2) 0.0410(15) Uani 1 d . .
H14A H 0.3688(3) 0.8719(4) 0.0961(2) 0.049 Uiso 1 calc R .
C15 C 0.5321(4) 0.9852(4) 0.3322(2) 0.045(2) Uani 1 d . .
C16 C 0.5023(4) 0.9618(4) 0.3711(2) 0.048(2) Uani 1 d . .
C17 C 0.4215(4) 0.9596(5) 0.3694(2) 0.063(2) Uani 1 d . .
H17A H 0.3848(4) 0.9685(5) 0.3422(2) 0.076 Uiso 1 calc R .
C18 C 0.3943(5) 0.9444(5) 0.4075(3) 0.073(2) Uani 1 d . .
H18A H 0.3394(5) 0.9424(5) 0.4057(3) 0.087 Uiso 1 calc R .
C19 C 0.4468(6) 0.9322(5) 0.4476(3) 0.074(2) Uani 1 d . .
H19A H 0.4284(6) 0.9249(5) 0.4735(3) 0.089 Uiso 1 calc R .
C20 C 0.5259(5) 0.9309(4) 0.4492(2) 0.066(2) Uani 1 d . .
H20A H 0.5619(5) 0.9197(4) 0.4762(2) 0.079 Uiso 1 calc R .
C21 C 0.5543(4) 0.9460(4) 0.4118(2) 0.054(2) Uani 1 d . .
H21A H 0.6093(4) 0.9455(4) 0.4138(2) 0.065 Uiso 1 calc R .
C22 C 0.5869(3) 1.0397(4) 0.3330(2) 0.0389(15) Uani 1 d . .
C23 C 0.6158(4) 1.0919(4) 0.3711(2) 0.049(2) Uani 1 d . .
C24 C 0.6929(5) 1.1172(4) 0.3819(2) 0.059(2) Uani 1 d . .
H24A H 0.7286(5) 1.1006(4) 0.3652(2) 0.071 Uiso 1 calc R .
C25 C 0.7192(6) 1.1677(5) 0.4173(3) 0.088(3) Uani 1 d . .
H25A H 0.7720(6) 1.1850(5) 0.4245(3) 0.105 Uiso 1 calc R .
C26 C 0.6667(9) 1.1911(5) 0.4412(3) 0.098(4) Uani 1 d . .
H26A H 0.6841(9) 1.2243(5) 0.4653(3) 0.118 Uiso 1 calc R .
C27 C 0.5899(8) 1.1678(5) 0.4312(3) 0.100(4) Uani 1 d . .
H27A H 0.5550(8) 1.1845(5) 0.4483(3) 0.120 Uiso 1 calc R .
C28 C 0.5632(5) 1.1193(4) 0.3957(2) 0.065(2) Uani 1 d . .
H28A H 0.5096(5) 1.1047(4) 0.3881(2) 0.078 Uiso 1 calc R .
C29 C 0.9876(3) 0.5901(3) 0.3283(2) 0.0358(13) Uani 1 d . .
C30 C 0.9834(4) 0.5444(4) 0.3685(2) 0.0404(15) Uani 1 d . .
C31 C 0.9148(4) 0.5405(5) 0.3837(2) 0.067(2) Uani 1 d . .
H31A H 0.8694(4) 0.5665(5) 0.3681(2) 0.081 Uiso 1 calc R .
C32 C 0.9110(6) 0.4996(6) 0.4209(3) 0.083(3) Uani 1 d . .
H32A H 0.8641(6) 0.4997(6) 0.4313(3) 0.100 Uiso 1 calc R .
C33 C 0.9745(6) 0.4593(5) 0.4427(3) 0.079(3) Uani 1 d . .
H33A H 0.9714(6) 0.4299(5) 0.4675(3) 0.095 Uiso 1 calc R .
C34 C 1.0435(5) 0.4614(5) 0.4284(2) 0.072(2) Uani 1 d . .
H34A H 1.0882(5) 0.4343(5) 0.4438(2) 0.087 Uiso 1 calc R .
C35 C 1.0475(4) 0.5035(4) 0.3915(2) 0.054(2) Uani 1 d . .
H35A H 1.0950(4) 0.5043(4) 0.3818(2) 0.065 Uiso 1 calc R .
C36 C 1.0462(3) 0.6382(3) 0.3265(2) 0.0365(14) Uani 1 d . .
C37 C 1.1134(3) 0.6584(3) 0.3643(2) 0.0360(14) Uani 1 d . .
C38 C 1.1917(3) 0.6542(4) 0.3596(2) 0.043(2) Uani 1 d . .
H38A H 1.2014(3) 0.6372(4) 0.3326(2) 0.052 Uiso 1 calc R .
C39 C 1.2545(4) 0.6745(4) 0.3937(2) 0.049(2) Uani 1 d . .
H39A H 1.3066(4) 0.6714(4) 0.3899(2) 0.058 Uiso 1 calc R .
C40 C 1.2413(4) 0.6993(4) 0.4336(2) 0.059(2) Uani 1 d . .
H40A H 1.2839(4) 0.7136(4) 0.4571(2) 0.071 Uiso 1 calc R .
C41 C 1.1641(4) 0.7028(4) 0.4384(2) 0.057(2) Uani 1 d . .
H41A H 1.1547(4) 0.7189(4) 0.4657(2) 0.069 Uiso 1 calc R .
C42 C 1.1012(4) 0.6836(4) 0.4046(2) 0.048(2) Uani 1 d . .
H42A H 1.0493(4) 0.6876(4) 0.4086(2) 0.058 Uiso 1 calc R .
C43 C 0.9593(3) 0.6261(3) 0.1207(2) 0.0334(13) Uani 1 d . .
C44 C 0.9985(3) 0.6387(4) 0.0836(2) 0.0379(14) Uani 1 d . .
C45 C 1.0237(4) 0.7102(4) 0.0740(2) 0.048(2) Uani 1 d . .
H45A H 1.0163(4) 0.7518(4) 0.0915(2) 0.057 Uiso 1 calc R .
C46 C 1.0599(4) 0.7210(5) 0.0385(2) 0.064(2) Uani 1 d . .
H46A H 1.0747(4) 0.7701(5) 0.0318(2) 0.077 Uiso 1 calc R .
C47 C 1.0741(4) 0.6613(5) 0.0133(2) 0.066(2) Uani 1 d . .
H47A H 1.0987(4) 0.6689(5) -0.0104(2) 0.079 Uiso 1 calc R .
C48 C 1.0516(4) 0.5895(5) 0.0234(2) 0.060(2) Uani 1 d . .
H48A H 1.0623(4) 0.5478(5) 0.0069(2) 0.071 Uiso 1 calc R .
C49 C 1.0136(4) 0.5785(4) 0.0574(2) 0.046(2) Uani 1 d . .
H49A H 0.9975(4) 0.5294(4) 0.0630(2) 0.055 Uiso 1 calc R .
C50 C 0.8951(3) 0.5838(3) 0.1195(2) 0.0345(13) Uani 1 d . .
C51 C 0.8465(3) 0.5447(3) 0.0799(2) 0.0363(14) Uani 1 d . .
C52 C 0.8170(4) 0.5840(4) 0.0406(2) 0.051(2) Uani 1 d . .
H52A H 0.8304(4) 0.6353(4) 0.0389(2) 0.062 Uiso 1 calc R .
C53 C 0.7686(4) 0.5498(5) 0.0041(2) 0.066(2) Uani 1 d . .
H53A H 0.7482(4) 0.5785(5) -0.0216(2) 0.079 Uiso 1 calc R .
C54 C 0.7501(5) 0.4751(5) 0.0048(3) 0.072(2) Uani 1 d . .
H54A H 0.7175(5) 0.4519(5) -0.0202(3) 0.087 Uiso 1 calc R .
C55 C 0.7806(4) 0.4334(4) 0.0435(3) 0.062(2) Uani 1 d . .
H55A H 0.7694(4) 0.3814(4) 0.0445(3) 0.074 Uiso 1 calc R .
C56 C 0.8278(4) 0.4692(4) 0.0808(2) 0.049(2) Uani 1 d . .
H56A H 0.8470(4) 0.4412(4) 0.1070(2) 0.058 Uiso 1 calc R .
N1 N 1.2383(3) 0.8228(3) 0.2367(2) 0.0376(12) Uani 1 d . .
C57 C 1.2328(4) 0.8881(4) 0.2671(2) 0.056(2) Uani 1 d . .
H57A H 1.2064(4) 0.9303(4) 0.2489(2) 0.067 Uiso 1 calc R .
H57B H 1.2868(4) 0.9045(4) 0.2813(2) 0.067 Uiso 1 calc R .
C58 C 1.1892(5) 0.8723(5) 0.3030(2) 0.075(2) Uani 1 d . .
H58A H 1.1889(5) 0.9176(5) 0.3206(2) 0.113 Uiso 1 calc R .
H58B H 1.2156(5) 0.8317(5) 0.3219(2) 0.113 Uiso 1 calc R .
H58C H 1.1350(5) 0.8575(5) 0.2894(2) 0.113 Uiso 1 calc R .
C59 C 1.2696(4) 0.7524(4) 0.2637(2) 0.047(2) Uani 1 d . .
H59A H 1.2314(4) 0.7371(4) 0.2809(2) 0.056 Uiso 1 calc R .
H59B H 1.2736(4) 0.7110(4) 0.2433(2) 0.056 Uiso 1 calc R .
C60 C 1.3490(5) 0.7637(5) 0.2949(3) 0.076(2) Uani 1 d . .
H60A H 1.3655(5) 0.7171(5) 0.3110(3) 0.114 Uiso 1 calc R .
H60B H 1.3454(5) 0.8037(5) 0.3158(3) 0.114 Uiso 1 calc R .
H60C H 1.3876(5) 0.7775(5) 0.2781(3) 0.114 Uiso 1 calc R .
C61 C 1.2921(4) 0.8451(4) 0.2071(2) 0.055(2) Uani 1 d . .
H61A H 1.3448(4) 0.8565(4) 0.2259(2) 0.066 Uiso 1 calc R .
H61B H 1.2716(4) 0.8916(4) 0.1913(2) 0.066 Uiso 1 calc R .
C62 C 1.3012(5) 0.7861(5) 0.1734(3) 0.076(2) Uani 1 d . .
H62A H 1.3366(5) 0.8050(5) 0.1558(3) 0.114 Uiso 1 calc R .
H62B H 1.2497(5) 0.7754(5) 0.1540(3) 0.114 Uiso 1 calc R .
H62C H 1.3230(5) 0.7402(5) 0.1886(3) 0.114 Uiso 1 calc R .
C63 C 1.1560(3) 0.8018(4) 0.2086(2) 0.051(2) Uani 1 d . .
H63A H 1.1606(3) 0.7549(4) 0.1925(2) 0.061 Uiso 1 calc R .
H63B H 1.1211(3) 0.7915(4) 0.2286(2) 0.061 Uiso 1 calc R .
C64 C 1.1168(4) 0.8618(5) 0.1750(3) 0.071(2) Uani 1 d . .
H64A H 1.0653(4) 0.8439(5) 0.1588(3) 0.107 Uiso 1 calc R .
H64B H 1.1500(4) 0.8715(5) 0.1544(3) 0.107 Uiso 1 calc R .
H64C H 1.1104(4) 0.9082(5) 0.1906(3) 0.107 Uiso 1 calc R .
N2 N 0.3711(3) 0.1801(3) 0.2271(2) 0.0466(13) Uani 1 d . .
C65 C 0.3139(4) 0.1750(5) 0.2565(2) 0.071(3) Uani 1 d . .
H65A H 0.3190(4) 0.2211(5) 0.2746(2) 0.086 Uiso 1 calc R .
H65B H 0.2599(4) 0.1742(5) 0.2376(2) 0.086 Uiso 1 calc R .
C66 C 0.3234(5) 0.1092(7) 0.2864(3) 0.107(4) Uani 1 d . .
H66A H 0.2837(5) 0.1112(7) 0.3038(3) 0.161 Uiso 1 calc R .
H66B H 0.3759(5) 0.1100(7) 0.3061(3) 0.161 Uiso 1 calc R .
H66C H 0.3167(5) 0.0630(7) 0.2690(3) 0.161 Uiso 1 calc R .
C67 C 0.3534(5) 0.2541(4) 0.2018(2) 0.070(2) Uani 1 d . .
H67A H 0.3641(5) 0.2957(4) 0.2233(2) 0.084 Uiso 1 calc R .
H67B H 0.2966(5) 0.2554(4) 0.1876(2) 0.084 Uiso 1 calc R .
C68 C 0.3993(6) 0.2689(6) 0.1664(3) 0.110(4) Uani 1 d . .
H68A H 0.3835(6) 0.3174(6) 0.1524(3) 0.165 Uiso 1 calc R .
H68B H 0.3880(6) 0.2292(6) 0.1442(3) 0.165 Uiso 1 calc R .
H68C H 0.4557(6) 0.2697(6) 0.1800(3) 0.165 Uiso 1 calc R .
C69 C 0.3624(4) 0.1126(4) 0.1963(2) 0.061(2) Uani 1 d . .
H69A H 0.3758(4) 0.0667(4) 0.2142(2) 0.074 Uiso 1 calc R .
H69B H 0.4009(4) 0.1176(4) 0.1778(2) 0.074 Uiso 1 calc R .
C70 C 0.2801(4) 0.1029(5) 0.1660(2) 0.084(3) Uani 1 d . .
H70A H 0.2797(4) 0.0586(5) 0.1474(2) 0.127 Uiso 1 calc R .
H70B H 0.2667(4) 0.1474(5) 0.1474(2) 0.127 Uiso 1 calc R .
H70C H 0.2416(4) 0.0964(5) 0.1839(2) 0.127 Uiso 1 calc R .
C71 C 0.4561(4) 0.1771(4) 0.2532(2) 0.051(2) Uani 1 d . .
H71A H 0.4904(4) 0.1815(4) 0.2323(2) 0.062 Uiso 1 calc R .
H71B H 0.4657(4) 0.1273(4) 0.2673(2) 0.062 Uiso 1 calc R .
C72 C 0.4811(4) 0.2372(4) 0.2890(2) 0.068(2) Uani 1 d . .
H72A H 0.5366(4) 0.2301(4) 0.3036(2) 0.102 Uiso 1 calc R .
H72B H 0.4490(4) 0.2326(4) 0.3106(2) 0.102 Uiso 1 calc R .
H72C H 0.4738(4) 0.2870(4) 0.2755(2) 0.102 Uiso 1 calc R .
N3 N 0.8878(3) 0.9326(3) 0.2952(2) 0.0503(14) Uani 1 d . .
C73 C 0.8878(6) 0.8496(5) 0.3078(3) 0.095(3) Uani 1 d . .
H73A H 0.8843(6) 0.8187(5) 0.2811(3) 0.114 Uiso 1 calc R .
H73B H 0.8405(6) 0.8392(5) 0.3190(3) 0.114 Uiso 1 calc R .
C75 C 0.8126(5) 0.9473(6) 0.2614(3) 0.104(4) Uani 1 d . .
H75A H 0.8086(5) 0.9111(6) 0.2370(3) 0.124 Uiso 1 calc R .
H75B H 0.7679(5) 0.9378(6) 0.2750(3) 0.124 Uiso 1 calc R .
C77 C 0.8945(6) 0.9815(6) 0.3355(4) 0.116(4) Uani 1 d . .
H77A H 0.8913(6) 1.0347(6) 0.3262(4) 0.139 Uiso 1 calc R .
H77B H 0.9468(6) 0.9735(6) 0.3555(4) 0.139 Uiso 1 calc R .
C78 C 0.8299(7) 0.9661(6) 0.3615(3) 0.113(4) Uani 1 d . .
H78A H 0.8379(7) 0.9996(6) 0.3870(3) 0.169 Uiso 1 calc R .
H78B H 0.8335(7) 0.9140(6) 0.3715(3) 0.169 Uiso 1 calc R .
H78C H 0.7779(7) 0.9752(6) 0.3422(3) 0.169 Uiso 1 calc R .
C79 C 0.9582(5) 0.9510(5) 0.2761(4) 0.101(4) Uani 1 d . .
H79A H 1.0070(5) 0.9396(5) 0.2984(4) 0.121 Uiso 1 calc R .
H79B H 0.9580(5) 1.0053(5) 0.2698(4) 0.121 Uiso 1 calc R .
C80 C 0.9591(6) 0.9071(6) 0.2332(3) 0.099(3) Uani 1 d . .
H80A H 1.0056(6) 0.9214(6) 0.2228(3) 0.149 Uiso 1 calc R .
H80B H 0.9116(6) 0.9190(6) 0.2106(3) 0.149 Uiso 1 calc R .
H80C H 0.9607(6) 0.8531(6) 0.2393(3) 0.149 Uiso 1 calc R .
C76 C 0.8050(5) 1.0251(8) 0.2427(4) 0.155(6) Uani 1 d . .
H76A H 0.7547(5) 1.0299(8) 0.2212(4) 0.233 Uiso 1 calc R .
H76B H 0.8481(5) 1.0347(8) 0.2284(4) 0.233 Uiso 1 calc R .
H76C H 0.8072(5) 1.0614(8) 0.2665(4) 0.233 Uiso 1 calc R .
C74 C 0.9624(8) 0.8256(8) 0.3435(4) 0.186(8) Uani 1 d . .
H74A H 0.9589(8) 0.7722(8) 0.3501(4) 0.279 Uiso 1 calc R .
H74B H 0.9656(8) 0.8550(8) 0.3703(4) 0.279 Uiso 1 calc R .
H74C H 1.0095(8) 0.8345(8) 0.3324(4) 0.279 Uiso 1 calc R .
N4 N 0.6966(3) 0.8141(3) 0.1051(2) 0.0434(13) Uani 1 d D .
C83A C 0.6732(7) 0.7506(6) 0.0689(3) 0.033(3) Uiso 0.50 d P 1
H83A H 0.6251(7) 0.7683(6) 0.0479(3) 0.039 Uiso 0.50 calc PR 1
H83D H 0.7152(7) 0.7497(6) 0.0525(3) 0.039 Uiso 0.50 calc PR 1
C84A C 0.6596(12) 0.6773(13) 0.0781(7) 0.090(7) Uiso 0.50 d P 1
H84A H 0.6461(12) 0.6486(13) 0.0507(7) 0.135 Uiso 0.50 calc PR 1
H84B H 0.6160(12) 0.6749(13) 0.0928(7) 0.135 Uiso 0.50 calc PR 1
H84C H 0.7069(12) 0.6562(13) 0.0974(7) 0.135 Uiso 0.50 calc PR 1
C88A C 0.8470(14) 0.8025(13) 0.1174(7) 0.058(6) Uiso 0.50 d P 1
H88A H 0.8931(14) 0.7905(13) 0.1409(7) 0.088 Uiso 0.50 calc PR 1
H88B H 0.8522(14) 0.8534(13) 0.1066(7) 0.088 Uiso 0.50 calc PR 1
H88C H 0.8429(14) 0.7668(13) 0.0932(7) 0.088 Uiso 0.50 calc PR 1
C86A C 0.5459(10) 0.8243(10) 0.1074(6) 0.047(5) Uiso 0.50 d P 1
H86A H 0.5136(10) 0.8250(10) 0.1291(6) 0.070 Uiso 0.50 calc PR 1
H86B H 0.5304(10) 0.7819(10) 0.0874(6) 0.070 Uiso 0.50 calc PR 1
H86C H 0.5382(10) 0.8711(10) 0.0906(6) 0.070 Uiso 0.50 calc PR 1
C81A C 0.6957(6) 0.8868(6) 0.0775(3) 0.026(2) Uiso 0.50 d P 1
H81A H 0.7336(6) 0.8798(6) 0.0588(3) 0.031 Uiso 0.50 calc PR 1
H81D H 0.6429(6) 0.8910(6) 0.0574(3) 0.031 Uiso 0.50 calc PR 1
C82A C 0.7126(9) 0.9552(9) 0.0991(5) 0.064(4) Uiso 0.50 d P 1
H82A H 0.7097(9) 0.9953(9) 0.0773(5) 0.096 Uiso 0.50 calc PR 1
H82B H 0.7656(9) 0.9535(9) 0.1182(5) 0.096 Uiso 0.50 calc PR 1
H82C H 0.6744(9) 0.9648(9) 0.1168(5) 0.096 Uiso 0.50 calc PR 1
C85A C 0.6341(5) 0.8164(6) 0.1316(3) 0.024(2) Uiso 0.50 d P 1
H85A H 0.6471(5) 0.8587(6) 0.1525(3) 0.028 Uiso 0.50 calc PR 1
H85D H 0.6394(5) 0.7700(6) 0.1494(3) 0.028 Uiso 0.50 calc PR 1
C87A C 0.7755(6) 0.7980(7) 0.1348(4) 0.032(3) Uiso 0.50 d P 1
H87A H 0.7827(6) 0.8329(7) 0.1600(4) 0.038 Uiso 0.50 calc PR 1
H87C H 0.7734(6) 0.7468(7) 0.1467(4) 0.038 Uiso 0.50 calc PR 1
C87B C 0.7584(22) 0.8134(22) 0.0808(12) 0.227(17) Uiso 0.50 d P 2
H87B H 0.7596(22) 0.8635(22) 0.0673(12) 0.273 Uiso 0.50 calc PR 2
H87D H 0.7429(22) 0.7770(22) 0.0563(12) 0.273 Uiso 0.50 calc PR 2
C84B C 0.6710(10) 0.6700(11) 0.0973(6) 0.064(5) Uiso 0.50 d P 2
H84D H 0.6746(10) 0.6229(11) 0.1138(6) 0.096 Uiso 0.50 calc PR 2
H84E H 0.7035(10) 0.6667(11) 0.0758(6) 0.096 Uiso 0.50 calc PR 2
H84F H 0.6163(10) 0.6792(11) 0.0820(6) 0.096 Uiso 0.50 calc PR 2
C88B C 0.8441(14) 0.7939(13) 0.1064(7) 0.057(6) Uiso 0.50 d P 2
H88D H 0.8791(14) 0.7955(13) 0.0862(7) 0.086 Uiso 0.50 calc PR 2
H88E H 0.8450(14) 0.7435(13) 0.1190(7) 0.086 Uiso 0.50 calc PR 2
H88F H 0.8617(14) 0.8304(13) 0.1301(7) 0.086 Uiso 0.50 calc PR 2
C82B C 0.7288(11) 0.9530(11) 0.1285(6) 0.088(6) Uiso 0.50 d PD 2
H82D H 0.7514(11) 0.9888(11) 0.1518(6) 0.131 Uiso 0.50 calc PR 2
H82E H 0.6731(11) 0.9644(11) 0.1169(6) 0.131 Uiso 0.50 calc PR 2
H82F H 0.7566(11) 0.9566(11) 0.1048(6) 0.131 Uiso 0.50 calc PR 2
C85B C 0.6332(21) 0.8430(22) 0.0791(12) 0.228(17) Uiso 0.50 d PD 2
H85B H 0.6177(21) 0.8128(22) 0.0519(12) 0.274 Uiso 0.50 calc PR 2
H85C H 0.6443(21) 0.8946(22) 0.0707(12) 0.274 Uiso 0.50 calc PR 2
C86B C 0.5578(11) 0.8442(11) 0.1058(6) 0.051(5) Uiso 0.50 d PD 2
H86D H 0.5107(11) 0.8657(11) 0.0864(6) 0.076 Uiso 0.50 calc PR 2
H86E H 0.5731(11) 0.8746(11) 0.1325(6) 0.076 Uiso 0.50 calc PR 2
H86F H 0.5466(11) 0.7929(11) 0.1137(6) 0.076 Uiso 0.50 calc PR 2
C83B C 0.6998(26) 0.7334(26) 0.1287(14) 0.267(20) Uiso 0.50 d P 2
H83B H 0.7547(26) 0.7230(26) 0.1446(14) 0.320 Uiso 0.50 calc PR 2
H83C H 0.6675(26) 0.7354(26) 0.1507(14) 0.320 Uiso 0.50 calc PR 2
C81B C 0.7386(26) 0.8599(24) 0.1506(13) 0.274(21) Uiso 0.50 d PD 2
H81B H 0.7943(26) 0.8453(24) 0.1618(13) 0.329 Uiso 0.50 calc PR 2
H81C H 0.7097(26) 0.8533(24) 0.1740(13) 0.329 Uiso 0.50 calc PR 2
C1S C 0.7914(4) 0.7825(5) -0.0090(2) 0.064(2) Uiso 1 d . .
H1SA H 0.8036(4) 0.7423(5) 0.0124(2) 0.077 Uiso 1 d R .
H1SB H 0.7596(4) 0.8188(5) 0.0020(2) 0.077 Uiso 1 d R .
C2S C 0.8779(10) 0.7497(10) -0.0534(5) 0.186(6) Uiso 1 d . .
H2SA H 0.8894(10) 0.7862(10) -0.0740(5) 0.223 Uiso 1 d R .
H2SB H 0.9204(10) 0.7138(10) -0.0453(5) 0.223 Uiso 1 d R .
C3S C 0.8006(8) 0.7172(9) -0.0752(5) 0.160(5) Uiso 1 d . .
H3SA H 0.7770(8) 0.7267(9) -0.1060(5) 0.191 Uiso 1 d R .
H3SB H 0.8053(8) 0.6635(9) -0.0707(5) 0.191 Uiso 1 d R .
C4S C 0.8621(8) 0.7942(8) -0.0162(4) 0.146(5) Uiso 1 d . .
H5SA H 0.9021(8) 0.7897(8) 0.0110(4) 0.176 Uiso 1 d R .
H5SB H 0.8543(8) 0.8466(8) -0.0242(4) 0.176 Uiso 1 d R .
O3 O 0.7419(8) 0.7522(8) -0.0477(4) 0.230(5) Uiso 1 d . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 W1 S1 108.46(13) . . ?
O1 W1 S2 109.33(13) . . ?
S1 W1 S2 82.48(5) . . ?
O1 W1 S3 108.58(13) . . ?
S1 W1 S3 142.96(6) . . ?
S2 W1 S3 85.57(5) . . ?
O1 W1 S4 109.21(13) . . ?
S1 W1 S4 85.41(5) . . ?
S2 W1 S4 141.46(5) . . ?
S3 W1 S4 82.46(5) . . ?
O2 W2 S6 108.34(14) . . ?
O2 W2 S8 107.32(14) . . ?
S6 W2 S8 144.27(6) . . ?
O2 W2 S7 110.89(15) . . ?
S6 W2 S7 83.44(5) . . ?
S8 W2 S7 81.89(5) . . ?
O2 W2 S5 108.21(15) . . ?
S6 W2 S5 82.54(5) . . ?
S8 W2 S5 88.65(5) . . ?
S7 W2 S5 140.85(6) . . ?
C1 S1 W1 108.4(2) . . ?
C8 S2 W1 108.5(2) . . ?
C15 S3 W1 108.7(2) . . ?
C22 S4 W1 108.3(2) . . ?
C29 S5 W2 107.8(2) . . ?
C36 S6 W2 108.8(2) . . ?
C43 S7 W2 108.7(2) . . ?
C50 S8 W2 108.4(2) . . ?
C8 C1 C2 126.0(5) . . ?
C8 C1 S1 120.3(4) . . ?
C2 C1 S1 113.7(4) . . ?
C7 C2 C3 117.8(6) . . ?
C7 C2 C1 121.4(6) . . ?
C3 C2 C1 120.7(6) . . ?
C4 C3 C2 121.6(7) . . ?
C5 C4 C3 118.8(8) . . ?
C6 C5 C4 121.3(8) . . ?
C5 C6 C7 119.3(8) . . ?
C2 C7 C6 121.1(8) . . ?
C1 C8 C9 126.2(5) . . ?
C1 C8 S2 119.1(4) . . ?
C9 C8 S2 114.7(4) . . ?
C14 C9 C10 116.5(6) . . ?
C14 C9 C8 121.7(5) . . ?
C10 C9 C8 121.8(5) . . ?
C11 C10 C9 121.1(6) . . ?
C12 C11 C10 121.4(6) . . ?
C13 C12 C11 118.6(6) . . ?
C12 C13 C14 120.8(7) . . ?
C13 C14 C9 121.6(6) . . ?
C22 C15 C16 124.4(5) . . ?
C22 C15 S3 119.3(5) . . ?
C16 C15 S3 116.3(5) . . ?
C17 C16 C21 117.6(6) . . ?
C17 C16 C15 121.2(6) . . ?
C21 C16 C15 121.1(6) . . ?
C16 C17 C18 120.7(7) . . ?
C19 C18 C17 120.6(7) . . ?
C20 C19 C18 119.0(7) . . ?
C19 C20 C21 121.2(7) . . ?
C20 C21 C16 120.8(7) . . ?
C15 C22 C23 124.1(6) . . ?
C15 C22 S4 119.8(4) . . ?
C23 C22 S4 115.8(5) . . ?
C24 C23 C28 118.4(6) . . ?
C24 C23 C22 121.3(6) . . ?
C28 C23 C22 120.2(6) . . ?
C23 C24 C25 120.9(8) . . ?
C26 C25 C24 118.7(9) . . ?
C27 C26 C25 121.8(9) . . ?
C26 C27 C28 119.8(10) . . ?
C27 C28 C23 120.3(9) . . ?
C36 C29 C30 124.3(5) . . ?
C36 C29 S5 120.0(4) . . ?
C30 C29 S5 115.7(4) . . ?
C35 C30 C31 117.1(6) . . ?
C35 C30 C29 121.4(5) . . ?
C31 C30 C29 121.6(6) . . ?
C32 C31 C30 121.9(7) . . ?
C33 C32 C31 120.0(8) . . ?
C32 C33 C34 119.8(8) . . ?
C33 C34 C35 120.0(8) . . ?
C30 C35 C34 121.3(7) . . ?
C29 C36 C37 125.7(5) . . ?
C29 C36 S6 119.8(4) . . ?
C37 C36 S6 114.5(4) . . ?
C42 C37 C38 117.9(5) . . ?
C42 C37 C36 121.9(5) . . ?
C38 C37 C36 120.2(5) . . ?
C39 C38 C37 121.1(6) . . ?
C38 C39 C40 120.3(6) . . ?
C39 C40 C41 118.6(6) . . ?
C42 C41 C40 121.7(6) . . ?
C41 C42 C37 120.5(6) . . ?
C50 C43 C44 126.3(5) . . ?
C50 C43 S7 119.8(4) . . ?
C44 C43 S7 113.9(4) . . ?
C45 C44 C49 117.0(6) . . ?
C45 C44 C43 121.7(5) . . ?
C49 C44 C43 121.2(6) . . ?
C44 C45 C46 120.8(6) . . ?
C47 C46 C45 121.0(7) . . ?
C46 C47 C48 118.7(7) . . ?
C49 C48 C47 120.8(7) . . ?
C48 C49 C44 121.5(6) . . ?
C43 C50 C51 126.3(5) . . ?
C43 C50 S8 119.4(4) . . ?
C51 C50 S8 114.3(4) . . ?
C56 C51 C52 117.6(6) . . ?
C56 C51 C50 121.7(5) . . ?
C52 C51 C50 120.7(6) . . ?
C53 C52 C51 121.8(7) . . ?
C54 C53 C52 120.9(7) . . ?
C53 C54 C55 118.8(7) . . ?
C56 C55 C54 119.8(7) . . ?
C51 C56 C55 121.1(7) . . ?
C61 N1 C57 108.6(5) . . ?
C61 N1 C59 110.8(5) . . ?
C57 N1 C59 110.3(5) . . ?
C61 N1 C63 110.3(5) . . ?
C57 N1 C63 110.7(5) . . ?
C59 N1 C63 106.1(5) . . ?
N1 C57 C58 115.8(6) . . ?
C60 C59 N1 113.6(5) . . ?
N1 C61 C62 114.9(5) . . ?
C64 C63 N1 115.0(5) . . ?
C65 N2 C71 112.2(5) . . ?
C65 N2 C69 110.7(6) . . ?
C71 N2 C69 104.5(5) . . ?
C65 N2 C67 106.5(6) . . ?
C71 N2 C67 111.1(5) . . ?
C69 N2 C67 112.0(5) . . ?
C66 C65 N2 116.0(7) . . ?
N2 C67 C68 116.4(7) . . ?
N2 C69 C70 114.7(6) . . ?
N2 C71 C72 116.2(5) . . ?
C75 N3 C77 111.5(7) . . ?
C75 N3 C79 110.0(6) . . ?
C77 N3 C79 106.8(7) . . ?
C75 N3 C73 107.2(6) . . ?
C77 N3 C73 110.3(7) . . ?
C79 N3 C73 111.0(6) . . ?
N3 C73 C74 113.4(9) . . ?
C76 C75 N3 114.7(8) . . ?
N3 C77 C78 114.0(8) . . ?
N3 C79 C80 113.7(7) . . ?
C85B N4 C87B 107.6(21) . . ?
C87A N4 C85A 110.1(6) . . ?
C87A N4 C81A 113.0(7) . . ?
C85A N4 C81A 111.4(6) . . ?
C87A N4 C83A 110.6(7) . . ?
C85A N4 C83A 108.1(6) . . ?
C81A N4 C83A 103.4(6) . . ?
C85B N4 C83B 124.5(23) . . ?
C87B N4 C83B 106.3(21) . . ?
C85B N4 C81B 118.4(23) . . ?
C87B N4 C81B 102.6(22) . . ?
C83B N4 C81B 95.0(20) . . ?
C84A C83A N4 124.0(12) . . ?
C82A C81A N4 119.2(10) . . ?
N4 C85A C86A 119.7(9) . . ?
C88A C87A N4 119.9(12) . . ?
N4 C87B C88B 118.2(26) . . ?
N4 C85B C86B 109.7(24) . . ?
C84B C83B N4 113.7(28) . . ?
N4 C81B C82B 98.3(22) . . ?
C4S C1S O3 108.7(10) . . ?
C3S C2S C4S 104.5(13) . . ?
C2S C3S O3 103.4(12) . . ?
C1S C4S C2S 113.8(12) . . ?
C1S O3 C3S 105.3(10) . . ?
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 O1 1.739(4) . ?
W1 S1 2.361(2) . ?
W1 S2 2.3644(14) . ?
W1 S3 2.3646(15) . ?
W1 S4 2.3719(14) . ?
W2 O2 1.727(4) . ?
W2 S6 2.3657(14) . ?
W2 S8 2.3684(15) . ?
W2 S7 2.3717(15) . ?
W2 S5 2.373(2) . ?
S1 C1 1.789(6) . ?
S2 C8 1.799(5) . ?
S3 C15 1.791(6) . ?
S4 C22 1.797(6) . ?
S5 C29 1.807(5) . ?
S6 C36 1.780(6) . ?
S7 C43 1.790(5) . ?
S8 C50 1.800(6) . ?
C1 C8 1.338(8) . ?
C1 C2 1.490(8) . ?
C2 C7 1.371(9) . ?
C2 C3 1.390(9) . ?
C3 C4 1.384(9) . ?
C4 C5 1.370(13) . ?
C5 C6 1.358(13) . ?
C6 C7 1.399(10) . ?
C8 C9 1.482(8) . ?
C9 C14 1.395(8) . ?
C9 C10 1.402(8) . ?
C10 C11 1.382(8) . ?
C11 C12 1.372(10) . ?
C12 C13 1.372(9) . ?
C13 C14 1.388(8) . ?
C15 C22 1.348(9) . ?
C15 C16 1.479(9) . ?
C16 C17 1.389(9) . ?
C16 C21 1.393(9) . ?
C17 C18 1.399(9) . ?
C18 C19 1.372(11) . ?
C19 C20 1.360(11) . ?
C20 C21 1.388(9) . ?
C22 C23 1.491(8) . ?
C23 C24 1.374(9) . ?
C23 C28 1.404(10) . ?
C24 C25 1.405(11) . ?
C25 C26 1.366(14) . ?
C26 C27 1.357(15) . ?
C27 C28 1.383(11) . ?
C29 C36 1.335(8) . ?
C29 C30 1.499(8) . ?
C30 C35 1.375(9) . ?
C30 C31 1.378(9) . ?
C31 C32 1.377(10) . ?
C32 C33 1.351(12) . ?
C33 C34 1.370(11) . ?
C34 C35 1.381(9) . ?
C36 C37 1.488(8) . ?
C37 C42 1.385(8) . ?
C37 C38 1.402(8) . ?
C38 C39 1.375(8) . ?
C39 C40 1.381(9) . ?
C40 C41 1.381(9) . ?
C41 C42 1.366(9) . ?
C43 C50 1.334(8) . ?
C43 C44 1.483(8) . ?
C44 C45 1.393(9) . ?
C44 C49 1.400(8) . ?
C45 C46 1.402(9) . ?
C46 C47 1.367(10) . ?
C47 C48 1.384(10) . ?
C48 C49 1.380(9) . ?
C50 C51 1.485(8) . ?
C51 C56 1.375(9) . ?
C51 C52 1.390(8) . ?
C52 C53 1.378(9) . ?
C53 C54 1.360(11) . ?
C54 C55 1.401(11) . ?
C55 C56 1.400(9) . ?
N1 C61 1.505(8) . ?
N1 C57 1.505(7) . ?
N1 C59 1.527(7) . ?
N1 C63 1.532(7) . ?
C57 C58 1.510(10) . ?
C59 C60 1.497(9) . ?
C61 C62 1.509(10) . ?
C63 C64 1.528(9) . ?
N2 C65 1.496(8) . ?
N2 C71 1.506(8) . ?
N2 C69 1.513(8) . ?
N2 C67 1.517(9) . ?
C65 C66 1.472(12) . ?
C67 C68 1.522(11) . ?
C69 C70 1.521(9) . ?
C71 C72 1.522(9) . ?
N3 C75 1.490(9) . ?
N3 C77 1.501(10) . ?
N3 C79 1.511(10) . ?
N3 C73 1.517(10) . ?
C73 C74 1.551(14) . ?
C75 C76 1.485(14) . ?
C77 C78 1.549(14) . ?
C79 C80 1.540(13) . ?
N4 C85B 1.30(3) . ?
N4 C87B 1.45(4) . ?
N4 C87A 1.485(11) . ?
N4 C85A 1.506(10) . ?
N4 C81A 1.541(11) . ?
N4 C83A 1.570(12) . ?
N4 C83B 1.60(4) . ?
N4 C81B 1.64(4) . ?
C83A C84A 1.36(2) . ?
C88A C87A 1.46(2) . ?
C86A C85A 1.54(2) . ?
C81A C82A 1.38(2) . ?
C87B C88B 1.55(4) . ?
C84B C83B 1.49(4) . ?
C82B C81B 1.77(4) . ?
C85B C86B 1.70(4) . ?
C1S C4S 1.313(13) . ?
C1S O3 1.408(13) . ?
C2S C3S 1.47(2) . ?
C2S C4S 1.47(2) . ?
C3S O3 1.60(2) . ?
