# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 915866'
loop_
_audit_author_name
_audit_author_address
'Paul G. Williard'
;Gwangju Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2018-11-15 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_chemical_name_systematic        'dinuclear W(V) oxo complex'
_chemical_name_common            ?
_chemical_formula_moiety         C28H58N2O4S7W2
_chemical_formula_sum            'C28 H58 N2 O4 S7 W2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1078.88

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.151(3)
_cell_length_b                   11.518(3)
_cell_length_c                   17.444(5)
_cell_angle_alpha                92.543(3)
_cell_angle_beta                 108.567(3)
_cell_angle_gamma                112.376(3)
_cell_volume                     1928.6(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    193.(2)

_exptl_crystal_description       ?
_exptl_crystal_colour            'red brown'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064

_exptl_absorpt_coefficient_mu    6.372
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_T_max  0.45

_exptl_special_details           
;
;

_diffrn_ambient_temperature      193.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            20150
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         29.86
_diffrn_reflns_theta_full        29.86
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measured_fraction_theta_full 0.886
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             9849
_reflns_number_gt                7931
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0867
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.2399
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_number_reflns         9849
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1712P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.935
_refine_diff_density_min         -6.657
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3681(14) 0.5756(12) 0.5250(7) 0.043(3) Uani d . 1 . .
H H1A 0.4627 0.5844 0.5339 0.064 Uiso calc R 1 . .
H H1B 0.3075 0.4857 0.5203 0.064 Uiso calc R 1 . .
H H1C 0.3694 0.6274 0.5717 0.064 Uiso calc R 1 . .
C C2 0.3138(10) 0.6208(8) 0.4469(6) 0.0245(18) Uani d . 1 . .
C C3 0.3949(12) 0.6870(9) 0.4066(6) 0.032(2) Uani d . 1 . .
C C4 0.5487(11) 0.7299(10) 0.4345(7) 0.034(2) Uani d . 1 . .
H H4A 0.5891 0.8071 0.4134 0.051 Uiso calc R 1 . .
H H4B 0.5694 0.6621 0.4138 0.051 Uiso calc R 1 . .
H H4C 0.5886 0.7486 0.4949 0.051 Uiso calc R 1 . .
C C5 0.2559(12) 0.9931(11) 0.1480(7) 0.037(2) Uani d . 1 . .
H H5A 0.1921 1.023 0.1106 0.055 Uiso calc R 1 . .
H H5B 0.2738 0.9338 0.1158 0.055 Uiso calc R 1 . .
H H5C 0.3438 1.0664 0.1794 0.055 Uiso calc R 1 . .
C C6 0.1914(10) 0.9256(9) 0.2064(7) 0.030(2) Uani d . 1 . .
C C7 0.2026(10) 0.9748(9) 0.2793(7) 0.029(2) Uani d . 1 . .
C C8 0.3098(11) 1.1051(9) 0.3290(7) 0.037(2) Uani d . 1 . .
H H8A 0.3786 1.0948 0.3764 0.056 Uiso calc R 1 . .
H H8B 0.2637 1.151 0.3484 0.056 Uiso calc R 1 . .
H H8C 0.3567 1.1539 0.2944 0.056 Uiso calc R 1 . .
C C9 -0.3144(12) 1.0122(12) 0.0725(7) 0.039(3) Uani d . 1 . .
H H9A -0.4044 1.0109 0.0689 0.058 Uiso calc R 1 . .
H H9B -0.3188 0.9839 0.0174 0.058 Uiso calc R 1 . .
H H9C -0.2418 1.0994 0.0948 0.058 Uiso calc R 1 . .
C C10 -0.2803(9) 0.9227(10) 0.1289(6) 0.0259(19) Uani d . 1 . .
C C11 -0.3578(10) 0.8640(9) 0.1712(6) 0.0259(18) Uani d . 1 . .
C C12 -0.4889(12) 0.8754(12) 0.1709(8) 0.041(3) Uani d . 1 . .
H H12A -0.4798 0.9625 0.1656 0.061 Uiso calc R 1 . .
H H12B -0.5029 0.8568 0.2224 0.061 Uiso calc R 1 . .
H H12C -0.5689 0.8144 0.1243 0.061 Uiso calc R 1 . .
C C13 0.9942(10) 0.2534(9) 0.4655(6) 0.0286(19) Uani d . 1 . .
H H13A 1.0627 0.3311 0.4563 0.034 Uiso calc R 1 . .
H H13B 0.9572 0.2812 0.5039 0.034 Uiso calc R 1 . .
C C14 1.0678(11) 0.1740(10) 0.5053(6) 0.035(2) Uani d . 1 . .
H H14A 1.0058 0.1057 0.5242 0.053 Uiso calc R 1 . .
H H14B 1.1517 0.2282 0.5524 0.053 Uiso calc R 1 . .
H H14C 1.094 0.1364 0.4653 0.053 Uiso calc R 1 . .
C C15 0.9239(13) 0.1332(11) 0.3220(6) 0.036(2) Uani d . 1 . .
H H15A 0.9574 0.0694 0.3448 0.043 Uiso calc R 1 . .
H H15B 0.844 0.0889 0.2698 0.043 Uiso calc R 1 . .
C C16 1.0395(15) 0.2355(13) 0.3031(8) 0.052(3) Uani d . 1 . .
H H16A 1.0016 0.2878 0.269 0.078 Uiso calc R 1 . .
H H16B 1.0788 0.1949 0.2734 0.078 Uiso calc R 1 . .
H H16C 1.1125 0.2899 0.3547 0.078 Uiso calc R 1 . .
C C17 0.8231(11) 0.2838(10) 0.3517(7) 0.033(2) Uani d . 1 . .
H H17A 0.7985 0.3185 0.3945 0.04 Uiso calc R 1 . .
H H17B 0.9009 0.355 0.3443 0.04 Uiso calc R 1 . .
C C18 0.6989(17) 0.2368(15) 0.2715(9) 0.060(4) Uani d . 1 . .
H H18A 0.7213 0.2013 0.2286 0.09 Uiso calc R 1 . .
H H18B 0.676 0.3084 0.2551 0.09 Uiso calc R 1 . .
H H18C 0.6189 0.1705 0.279 0.09 Uiso calc R 1 . .
C C19 0.7596(11) 0.0685(10) 0.3924(7) 0.037(2) Uani d . 1 . .
H H19A 0.8005 0.0105 0.4177 0.044 Uiso calc R 1 . .
H H19B 0.6903 0.0222 0.337 0.044 Uiso calc R 1 . .
C C20 0.6839(13) 0.0978(11) 0.4444(8) 0.044(3) Uani d . 1 . .
H H20A 0.7466 0.1272 0.5022 0.066 Uiso calc R 1 . .
H H20B 0.602 0.0203 0.4393 0.066 Uiso calc R 1 . .
H H20C 0.6546 0.1648 0.425 0.066 Uiso calc R 1 . .
C C21 0.6922(14) 0.6296(12) 0.8024(7) 0.046(3) Uani d . 1 . .
H H21A 0.7733 0.6384 0.7874 0.055 Uiso calc R 1 . .
H H21B 0.6903 0.7148 0.8071 0.055 Uiso calc R 1 . .
C C22 0.5606(15) 0.5384(12) 0.7324(7) 0.053(4) Uani d . 1 . .
H H22A 0.554 0.451 0.7319 0.079 Uiso calc R 1 . .
H H22B 0.5642 0.563 0.6798 0.079 Uiso calc R 1 . .
H H22C 0.4791 0.5424 0.7403 0.079 Uiso calc R 1 . .
C C23 0.5865(10) 0.5575(10) 0.9112(6) 0.030(2) Uani d . 1 . .
H H23A 0.5086 0.4821 0.8713 0.036 Uiso calc R 1 . .
H H23B 0.6092 0.5323 0.9657 0.036 Uiso calc R 1 . .
C C24 0.5374(14) 0.6615(12) 0.9163(9) 0.052(3) Uani d . 1 . .
H H24A 0.6094 0.7332 0.9602 0.078 Uiso calc R 1 . .
H H24B 0.4518 0.6282 0.9284 0.078 Uiso calc R 1 . .
H H24C 0.5192 0.6909 0.8636 0.078 Uiso calc R 1 . .
C C25 0.8375(12) 0.7021(10) 0.9498(6) 0.036(2) Uani d . 1 . .
H H25A 0.8125 0.7754 0.9534 0.044 Uiso calc R 1 . .
H H25B 0.8537 0.6754 1.004 0.044 Uiso calc R 1 . .
C C26 0.9707(12) 0.7465(13) 0.9339(7) 0.050(3) Uani d . 1 . .
H H26A 0.9689 0.6775 0.898 0.074 Uiso calc R 1 . .
H H26B 1.0491 0.7704 0.9862 0.074 Uiso calc R 1 . .
H H26C 0.9812 0.8208 0.907 0.074 Uiso calc R 1 . .
C C27 0.7442(12) 0.4750(11) 0.8804(7) 0.037(2) Uani d . 1 . .
H H27A 0.8162 0.4921 0.8555 0.045 Uiso calc R 1 . .
H H27B 0.6586 0.4031 0.8427 0.045 Uiso calc R 1 . .
C C28 0.7931(16) 0.4331(14) 0.9615(8) 0.053(3) Uani d . 1 . .
H H28A 0.8789 0.5026 0.9993 0.08 Uiso calc R 1 . .
H H28B 0.8109 0.3577 0.9518 0.08 Uiso calc R 1 . .
H H28C 0.721 0.4118 0.9858 0.08 Uiso calc R 1 . .
N N1 0.8733(9) 0.1834(8) 0.3825(5) 0.0274(16) Uani d . 1 . .
N N2 0.7143(9) 0.5920(8) 0.8854(5) 0.0288(17) Uani d . 1 . .
O O1 0.0252(8) 0.5066(7) 0.2126(4) 0.0336(16) Uani d . 1 . .
O O2 -0.2369(7) 0.6020(6) 0.1121(4) 0.0251(14) Uani d . 1 . .
S S1 0.1349(3) 0.5856(2) 0.41330(15) 0.0267(5) Uani d . 1 . .
S S2 0.3215(3) 0.7421(2) 0.31870(16) 0.0295(5) Uani d . 1 . .
S S3 0.0718(2) 0.7605(2) 0.16427(14) 0.0237(4) Uani d . 1 . .
S S4 0.0937(2) 0.8794(2) 0.32778(14) 0.0255(5) Uani d . 1 . .
S S5 -0.1271(3) 0.9077(2) 0.13520(15) 0.0271(5) Uani d . 1 . .
S S6 -0.3076(2) 0.7637(2) 0.23771(14) 0.0248(5) Uani d . 1 . .
S S7 -0.1367(3) 0.6039(2) 0.30621(15) 0.0253(5) Uani d . 1 . .
W W1 -0.13838(4) 0.72172(3) 0.19791(2) 0.02048(14) Uani d . 1 . .
W W2 0.07103(4) 0.64211(3) 0.28020(2) 0.02188(14) Uani d . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.508(14) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.349(14) ?
C2 S1 . 1.762(10) ?
C3 C4 . 1.491(15) ?
C3 S2 . 1.762(11) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 C6 . 1.507(13) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C7 . 1.318(14) ?
C6 S3 . 1.805(10) ?
C7 C8 . 1.514(14) ?
C7 S4 . 1.766(9) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 C10 . 1.526(14) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.325(13) ?
C10 S5 . 1.751(9) ?
C11 C12 . 1.515(15) ?
C11 S6 . 1.787(10) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.502(14) ?
C13 N1 . 1.545(13) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C16 . 1.518(17) ?
C15 N1 . 1.531(13) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.516(16) ?
C17 N1 . 1.516(12) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 N1 . 1.507(13) ?
C19 C20 . 1.524(16) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 N2 . 1.501(13) ?
C21 C22 . 1.523(16) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C24 . 1.505(16) ?
C23 N2 . 1.544(13) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C26 . 1.496(16) ?
C25 N2 . 1.524(13) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 N2 . 1.511(14) ?
C27 C28 . 1.518(17) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
O1 W2 . 1.712(7) ?
O2 W1 . 1.722(6) ?
S1 W2 . 2.399(2) ?
S2 W2 . 2.422(3) ?
S3 W1 . 2.478(2) ?
S3 W2 . 2.489(2) ?
S4 W2 . 2.713(2) ?
S4 W1 . 2.730(2) ?
S5 W1 . 2.427(2) ?
S6 W1 . 2.403(2) ?
S7 W1 . 2.374(2) ?
S7 W2 . 2.382(2) ?
W1 W2 . 2.8226(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C2 C1 . . 123.5(10) ?
C3 C2 S1 . . 121.8(8) ?
C1 C2 S1 . . 114.6(8) ?
C2 C3 C4 . . 125.2(10) ?
C2 C3 S2 . . 119.5(9) ?
C4 C3 S2 . . 115.1(7) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C6 C5 H5A . . 109.5 ?
C6 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C6 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 C5 . . 128.2(9) ?
C7 C6 S3 . . 117.7(7) ?
C5 C6 S3 . . 113.8(8) ?
C6 C7 C8 . . 125.1(9) ?
C6 C7 S4 . . 118.6(7) ?
C8 C7 S4 . . 116.1(8) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C10 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C9 . . 122.9(9) ?
C11 C10 S5 . . 122.9(7) ?
C9 C10 S5 . . 114.2(7) ?
C10 C11 C12 . . 125.8(9) ?
C10 C11 S6 . . 119.8(7) ?
C12 C11 S6 . . 114.4(7) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 N1 . . 114.2(8) ?
C14 C13 H13A . . 108.7 ?
N1 C13 H13A . . 108.7 ?
C14 C13 H13B . . 108.7 ?
N1 C13 H13B . . 108.7 ?
H13A C13 H13B . . 107.6 ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 C15 N1 . . 114.5(9) ?
C16 C15 H15A . . 108.6 ?
N1 C15 H15A . . 108.6 ?
C16 C15 H15B . . 108.6 ?
N1 C15 H15B . . 108.6 ?
H15A C15 H15B . . 107.6 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 N1 . . 114.9(9) ?
C18 C17 H17A . . 108.5 ?
N1 C17 H17A . . 108.5 ?
C18 C17 H17B . . 108.5 ?
N1 C17 H17B . . 108.5 ?
H17A C17 H17B . . 107.5 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N1 C19 C20 . . 115.3(9) ?
N1 C19 H19A . . 108.5 ?
C20 C19 H19A . . 108.5 ?
N1 C19 H19B . . 108.5 ?
C20 C19 H19B . . 108.5 ?
H19A C19 H19B . . 107.5 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N2 C21 C22 . . 116.0(9) ?
N2 C21 H21A . . 108.3 ?
C22 C21 H21A . . 108.3 ?
N2 C21 H21B . . 108.3 ?
C22 C21 H21B . . 108.3 ?
H21A C21 H21B . . 107.4 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C24 C23 N2 . . 115.7(9) ?
C24 C23 H23A . . 108.3 ?
N2 C23 H23A . . 108.3 ?
C24 C23 H23B . . 108.3 ?
N2 C23 H23B . . 108.3 ?
H23A C23 H23B . . 107.4 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C26 C25 N2 . . 115.3(9) ?
C26 C25 H25A . . 108.5 ?
N2 C25 H25A . . 108.5 ?
C26 C25 H25B . . 108.5 ?
N2 C25 H25B . . 108.5 ?
H25A C25 H25B . . 107.5 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N2 C27 C28 . . 115.8(9) ?
N2 C27 H27A . . 108.3 ?
C28 C27 H27A . . 108.3 ?
N2 C27 H27B . . 108.3 ?
C28 C27 H27B . . 108.3 ?
H27A C27 H27B . . 107.4 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C19 N1 C17 . . 112.2(8) ?
C19 N1 C15 . . 106.2(8) ?
C17 N1 C15 . . 111.2(8) ?
C19 N1 C13 . . 111.9(8) ?
C17 N1 C13 . . 104.6(7) ?
C15 N1 C13 . . 110.8(8) ?
C21 N2 C27 . . 106.9(8) ?
C21 N2 C25 . . 108.9(8) ?
C27 N2 C25 . . 110.7(9) ?
C21 N2 C23 . . 113.7(9) ?
C27 N2 C23 . . 108.0(8) ?
C25 N2 C23 . . 108.6(8) ?
C2 S1 W2 . . 107.5(3) ?
C3 S2 W2 . . 107.7(4) ?
C6 S3 W1 . . 107.7(3) ?
C6 S3 W2 . . 108.2(4) ?
W1 S3 W2 . . 69.26(6) ?
C7 S4 W2 . . 102.7(3) ?
C7 S4 W1 . . 102.9(4) ?
W2 S4 W1 . . 62.48(5) ?
C10 S5 W1 . . 104.8(3) ?
C11 S6 W1 . . 105.7(3) ?
W1 S7 W2 . . 72.80(6) ?
O2 W1 S7 . . 101.9(2) ?
O2 W1 S6 . . 104.0(2) ?
S7 W1 S6 . . 82.21(8) ?
O2 W1 S5 . . 100.2(2) ?
S7 W1 S5 . . 155.33(8) ?
S6 W1 S5 . . 81.85(8) ?
O2 W1 S3 . . 89.8(2) ?
S7 W1 S3 . . 109.27(8) ?
S6 W1 S3 . . 160.03(8) ?
S5 W1 S3 . . 81.61(8) ?
O2 W1 S4 . . 157.2(2) ?
S7 W1 S4 . . 75.69(8) ?
S6 W1 S4 . . 98.07(8) ?
S5 W1 S4 . . 88.07(8) ?
S3 W1 S4 . . 70.28(7) ?
O2 W1 W2 . . 101.4(2) ?
S7 W1 W2 . . 53.74(6) ?
S6 W1 W2 . . 132.67(6) ?
S5 W1 W2 . . 131.35(6) ?
S3 W1 W2 . . 55.56(6) ?
S4 W1 W2 . . 58.47(5) ?
O1 W2 S7 . . 102.9(3) ?
O1 W2 S1 . . 104.3(3) ?
S7 W2 S1 . . 80.90(8) ?
O1 W2 S2 . . 102.1(3) ?
S7 W2 S2 . . 152.25(9) ?
S1 W2 S2 . . 81.47(8) ?
O1 W2 S3 . . 88.3(2) ?
S7 W2 S3 . . 108.63(8) ?
S1 W2 S3 . . 162.36(8) ?
S2 W2 S3 . . 83.88(8) ?
O1 W2 S4 . . 156.5(3) ?
S7 W2 S4 . . 75.88(8) ?
S1 W2 S4 . . 98.67(8) ?
S2 W2 S4 . . 85.81(8) ?
S3 W2 S4 . . 70.40(7) ?
O1 W2 W1 . . 100.9(3) ?
S7 W2 W1 . . 53.46(6) ?
S1 W2 W1 . . 131.69(6) ?
S2 W2 W1 . . 131.82(6) ?
S3 W2 W1 . . 55.18(6) ?
S4 W2 W1 . . 59.05(5) ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
