# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_1b-W-CH3CN
_database_code_depnum_ccdc_archive 'CCDC 1482891'
_audit_update_record             
;
2016-08-27 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;
_audit_creation_date             2016-08-26
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
(NEt4)2[WO(S2C6H3NHCO-t-Bu)2]-CH3CN
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H69 N5 O3 S4 W'
_chemical_formula_sum            'C40 H69 N5 O3 S4 W'
_chemical_formula_weight         980.09

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.7336(12)
_cell_length_b                   17.9441(5)
_cell_length_c                   15.2516(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.304(7)
_cell_angle_gamma                90
_cell_volume                     4551.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200
_cell_measurement_reflns_used    29098
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.762
_shelx_estimated_absorpt_T_min   0.608
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6081
_exptl_absorpt_correction_T_max  0.8093
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   
;
 MicroMax-007HF microfocus rotating anode X-ray generator
;
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            43561
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10398
_reflns_number_gt                8613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID AUTO (Rigaku, 2006)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_refine_special_details          
;This crystal was not a single crystal. In spite of several trials, a good 
single crystal could not be found. The poor quality of the crystal resulted 
in incorrect intensity of the reflections. The crystal was layered or laid 
overlapping with small and thin crystals. Some spots of the reflections were 
overlapped or unusually closed each other. Because major spots were separated, 
the data were collected. Successfully a reasonable structure was obtained but 
some high electron density peaks remained in the differential Fourier map. 
These intense peaks are near to the heavy tungsten and sulfur atoms. Any 
significant feature was not found. These were probably caused by inaccurate 
intensities overlapping with the undesired reflections. Some largely deviated 
peaks were removed by OMIT instruction in the refinements.   
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+21.7840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10398
_refine_ls_number_parameters     485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.48953(2) 0.63144(2) 0.23175(2) 0.02550(7) Uani 1 1 d . . . . .
S11 S 0.49808(7) 0.66172(8) 0.38582(9) 0.0288(3) Uani 1 1 d . . . . .
S12 S 0.62622(7) 0.67218(8) 0.28423(9) 0.0306(3) Uani 1 1 d . . . . .
S21 S 0.47323(7) 0.68691(8) 0.08480(9) 0.0297(3) Uani 1 1 d . . . . .
S22 S 0.35081(8) 0.66066(8) 0.19096(9) 0.0317(3) Uani 1 1 d . . . . .
O1 O 0.9129(3) 0.6782(5) 0.5316(4) 0.104(3) Uani 1 1 d . . . . .
O2 O 0.0724(3) 0.6130(3) -0.0372(3) 0.0549(13) Uani 1 1 d . . . . .
O3 O 0.4936(2) 0.5366(2) 0.2209(3) 0.0353(8) Uani 1 1 d . . . . .
N1 N 0.7952(2) 0.6876(3) 0.4146(3) 0.0330(10) Uani 1 1 d . . . . .
H1 H 0.7738 0.6926 0.3536 0.040 Uiso 1 1 calc R U . . .
N2 N 0.1792(3) 0.6687(3) 0.0703(3) 0.0371(11) Uani 1 1 d . . . . .
H2 H 0.1964 0.6856 0.1280 0.045 Uiso 1 1 calc R U . . .
N3 N 0.3250(3) 0.4343(2) 0.0211(3) 0.0324(10) Uani 1 1 d . . . . .
N4 N 0.6802(3) 0.4381(3) 0.4679(3) 0.0340(10) Uani 1 1 d . . . . .
N5 N 0.8783(6) 0.3914(7) 0.3359(7) 0.127(4) Uani 1 1 d . . . . .
C11 C 0.6009(3) 0.6760(3) 0.4531(4) 0.0282(11) Uani 1 1 d . . . . .
C12 C 0.6582(3) 0.6788(3) 0.4088(4) 0.0266(10) Uani 1 1 d . . . . .
C13 C 0.7398(3) 0.6885(3) 0.4632(4) 0.0286(11) Uani 1 1 d . . . . .
C14 C 0.7629(3) 0.6978(3) 0.5597(4) 0.0346(12) Uani 1 1 d . . . . .
H3 H 0.8179 0.7049 0.5962 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7052(3) 0.6967(3) 0.6021(4) 0.0351(12) Uani 1 1 d . . . . .
H4 H 0.7211 0.7035 0.6678 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6246(3) 0.6857(3) 0.5497(4) 0.0311(11) Uani 1 1 d . . . . .
H5 H 0.5856 0.6848 0.5796 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8752(3) 0.6803(4) 0.4483(4) 0.0436(15) Uani 1 1 d . . . . .
C18 C 0.9175(4) 0.6718(4) 0.3767(4) 0.0454(15) Uani 1 1 d . . . . .
C21 C 0.3677(3) 0.6920(3) 0.0220(4) 0.0287(11) Uani 1 1 d . . . . .
C22 C 0.3136(3) 0.6794(3) 0.0688(3) 0.0262(10) Uani 1 1 d . . . . .
C23 C 0.2309(3) 0.6817(3) 0.0185(4) 0.0318(11) Uani 1 1 d . . . . .
C24 C 0.2028(3) 0.6960(3) -0.0770(4) 0.0368(13) Uani 1 1 d . . . . .
H6 H 0.1466 0.6974 -0.1111 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2574(3) 0.7082(3) -0.1221(4) 0.0371(12) Uani 1 1 d . . . . .
H7 H 0.2382 0.7178 -0.1874 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3391(3) 0.7068(3) -0.0737(4) 0.0314(11) Uani 1 1 d . . . . .
H8 H 0.3757 0.7158 -0.1055 0.038 Uiso 1 1 calc R U . . .
C27 C 0.1070(3) 0.6337(3) 0.0423(4) 0.0373(13) Uani 1 1 d . . . . .
C28 C 0.0719(4) 0.6194(4) 0.1206(4) 0.0436(15) Uani 1 1 d . . . . .
C31 C 0.3012(4) 0.4523(3) 0.1051(4) 0.0435(14) Uani 1 1 d . . . . .
H9 H 0.3504 0.4647 0.1584 0.052 Uiso 1 1 calc R U . . .
H10 H 0.2667 0.4972 0.0907 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2572(5) 0.3908(4) 0.1349(6) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.2443 0.4072 0.1893 0.076 Uiso 1 1 calc R U . . .
H12 H 0.2074 0.3790 0.0834 0.076 Uiso 1 1 calc R U . . .
H13 H 0.2913 0.3464 0.1513 0.076 Uiso 1 1 calc R U . . .
C33 C 0.3701(3) 0.5021(3) 0.0055(4) 0.0343(12) Uani 1 1 d . . . . .
H14 H 0.3360 0.5466 0.0010 0.041 Uiso 1 1 calc R U . . .
H15 H 0.4192 0.5086 0.0612 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3945(4) 0.4997(4) -0.0800(5) 0.0499(16) Uani 1 1 d . . . . .
H16 H 0.4230 0.5457 -0.0836 0.060 Uiso 1 1 calc R U . . .
H17 H 0.4299 0.4569 -0.0757 0.060 Uiso 1 1 calc R U . . .
H18 H 0.3464 0.4950 -0.1361 0.060 Uiso 1 1 calc R U . . .
C35 C 0.3771(3) 0.3655(3) 0.0380(4) 0.0383(13) Uani 1 1 d . . . . .
H19 H 0.3428 0.3215 0.0351 0.046 Uiso 1 1 calc R U . . .
H20 H 0.3987 0.3610 -0.0135 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4466(4) 0.3634(4) 0.1293(5) 0.0491(16) Uani 1 1 d . . . . .
H21 H 0.4765 0.3169 0.1335 0.059 Uiso 1 1 calc R U . . .
H22 H 0.4823 0.4058 0.1325 0.059 Uiso 1 1 calc R U . . .
H23 H 0.4262 0.3662 0.1812 0.059 Uiso 1 1 calc R U . . .
C37 C 0.2521(4) 0.4190(3) -0.0650(5) 0.0446(14) Uani 1 1 d . . . . .
H24 H 0.2220 0.3768 -0.0515 0.053 Uiso 1 1 calc R U . . .
H25 H 0.2708 0.4035 -0.1164 0.053 Uiso 1 1 calc R U . . .
C38 C 0.1951(4) 0.4843(4) -0.0985(6) 0.066(2) Uani 1 1 d . . . . .
H26 H 0.1500 0.4696 -0.1542 0.079 Uiso 1 1 calc R U . . .
H27 H 0.1749 0.4994 -0.0491 0.079 Uiso 1 1 calc R U . . .
H28 H 0.2238 0.5262 -0.1140 0.079 Uiso 1 1 calc R U . . .
C41 C 0.6027(3) 0.4802(4) 0.4197(4) 0.0441(14) Uani 1 1 d . . . . .
H29 H 0.6014 0.5243 0.4580 0.053 Uiso 1 1 calc R U . . .
H30 H 0.6036 0.4985 0.3588 0.053 Uiso 1 1 calc R U . . .
C42 C 0.5267(4) 0.4368(5) 0.4025(5) 0.0567(19) Uani 1 1 d . . . . .
H31 H 0.4803 0.4688 0.3712 0.068 Uiso 1 1 calc R U . . .
H32 H 0.5261 0.3937 0.3628 0.068 Uiso 1 1 calc R U . . .
H33 H 0.5240 0.4196 0.4624 0.068 Uiso 1 1 calc R U . . .
C43 C 0.7479(4) 0.4922(4) 0.4742(4) 0.0447(14) Uani 1 1 d . . . . .
H34 H 0.7445 0.5056 0.4100 0.054 Uiso 1 1 calc R U . . .
H35 H 0.7394 0.5384 0.5051 0.054 Uiso 1 1 calc R U . . .
C44 C 0.8313(4) 0.4638(5) 0.5264(5) 0.070(2) Uani 1 1 d . . . . .
H36 H 0.8707 0.5023 0.5268 0.084 Uiso 1 1 calc R U . . .
H37 H 0.8362 0.4518 0.5908 0.084 Uiso 1 1 calc R U . . .
H38 H 0.8414 0.4189 0.4955 0.084 Uiso 1 1 calc R U . . .
C45 C 0.6840(4) 0.4132(4) 0.5641(4) 0.0472(15) Uani 1 1 d . . . . .
H39 H 0.6365 0.3818 0.5572 0.057 Uiso 1 1 calc R U . . .
H40 H 0.7323 0.3817 0.5912 0.057 Uiso 1 1 calc R U . . .
C46 C 0.6868(5) 0.4745(5) 0.6317(5) 0.069(2) Uani 1 1 d . . . . .
H41 H 0.6892 0.4529 0.6916 0.083 Uiso 1 1 calc R U . . .
H42 H 0.7346 0.5052 0.6409 0.083 Uiso 1 1 calc R U . . .
H43 H 0.6385 0.5054 0.6068 0.083 Uiso 1 1 calc R U . . .
C47 C 0.6841(5) 0.3686(4) 0.4132(5) 0.063(2) Uani 1 1 d . . . . .
H44 H 0.7365 0.3439 0.4443 0.075 Uiso 1 1 calc R U . . .
H45 H 0.6415 0.3338 0.4157 0.075 Uiso 1 1 calc R U . . .
C48 C 0.6741(6) 0.3818(5) 0.3118(6) 0.082(3) Uani 1 1 d . . . . .
H46 H 0.6774 0.3341 0.2820 0.099 Uiso 1 1 calc R U . . .
H47 H 0.6217 0.4048 0.2795 0.099 Uiso 1 1 calc R U . . .
H48 H 0.7169 0.4149 0.3082 0.099 Uiso 1 1 calc R U . . .
C51 C 0.9291(6) 0.3922(6) 0.3075(6) 0.080(3) Uani 1 1 d . . . . .
C52 C 0.9922(6) 0.3891(7) 0.2712(6) 0.091(3) Uani 1 1 d . . . . .
H49 H 1.0157 0.3390 0.2806 0.110 Uiso 1 1 calc R U . . .
H50 H 1.0336 0.4256 0.3035 0.110 Uiso 1 1 calc R U . . .
H51 H 0.9711 0.4005 0.2042 0.110 Uiso 1 1 calc R U . . .
C101 C 0.8732(5) 0.7003(8) 0.2839(6) 0.107(4) Uani 1 1 d . . . . .
H53 H 0.8625 0.7536 0.2879 0.128 Uiso 1 1 calc R U . . .
H52 H 0.8221 0.6735 0.2578 0.128 Uiso 1 1 calc R U . . .
H54 H 0.9050 0.6931 0.2433 0.128 Uiso 1 1 calc R U . . .
C102 C 0.9295(8) 0.5857(6) 0.3673(9) 0.117(4) Uani 1 1 d . . . . .
H55 H 0.8769 0.5614 0.3410 0.140 Uiso 1 1 calc R U . . .
H57 H 0.9588 0.5647 0.4290 0.140 Uiso 1 1 calc R U . . .
H56 H 0.9603 0.5773 0.3258 0.140 Uiso 1 1 calc R U . . .
C103 C 1.0014(5) 0.7009(7) 0.4182(6) 0.091(3) Uani 1 1 d . . . . .
H58 H 1.0329 0.6846 0.3801 0.110 Uiso 1 1 calc R U . . .
H59 H 1.0261 0.6817 0.4819 0.110 Uiso 1 1 calc R U . . .
H60 H 1.0003 0.7555 0.4197 0.110 Uiso 1 1 calc R U . . .
C201 C 0.1036(5) 0.6697(6) 0.2034(6) 0.084(3) Uani 1 1 d . . . . .
H63 H 0.0771 0.6581 0.2484 0.101 Uiso 1 1 calc R U . . .
H62 H 0.0927 0.7216 0.1831 0.101 Uiso 1 1 calc R U . . .
H61 H 0.1617 0.6623 0.2328 0.101 Uiso 1 1 calc R U . . .
C202 C 0.0953(7) 0.5401(6) 0.1534(7) 0.100(3) Uani 1 1 d . . . . .
H64 H 0.1540 0.5362 0.1801 0.120 Uiso 1 1 calc R U . . .
H65 H 0.0749 0.5059 0.1003 0.120 Uiso 1 1 calc R U . . .
H66 H 0.0722 0.5269 0.2011 0.120 Uiso 1 1 calc R U . . .
C203 C -0.0185(4) 0.6243(7) 0.0795(6) 0.105(4) Uani 1 1 d . . . . .
H67 H -0.0414 0.6123 0.1278 0.126 Uiso 1 1 calc R U . . .
H68 H -0.0386 0.5889 0.0277 0.126 Uiso 1 1 calc R U . . .
H69 H -0.0343 0.6750 0.0564 0.126 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O3 1.715(4) . ?
W1 S11 2.3649(13) . ?
W1 S21 2.3764(13) . ?
W1 S22 2.3773(13) . ?
W1 S12 2.3884(13) . ?
S11 C11 1.774(5) . ?
S12 C12 1.789(5) . ?
S21 C21 1.784(5) . ?
S22 C22 1.780(5) . ?
O1 C17 1.214(7) . ?
O2 C27 1.212(7) . ?
N1 C17 1.337(7) . ?
N1 C13 1.422(6) . ?
N1 H1 0.8800 . ?
N2 C27 1.356(7) . ?
N2 C23 1.421(7) . ?
N2 H2 0.8800 . ?
N3 C35 1.509(7) . ?
N3 C37 1.514(7) . ?
N3 C31 1.516(7) . ?
N3 C33 1.520(7) . ?
N4 C45 1.512(7) . ?
N4 C47 1.515(8) . ?
N4 C41 1.516(7) . ?
N4 C43 1.521(7) . ?
N5 C51 1.127(13) . ?
C11 C16 1.396(7) . ?
C11 C12 1.403(7) . ?
C12 C13 1.406(7) . ?
C13 C14 1.394(7) . ?
C14 C15 1.387(7) . ?
C14 H3 0.9500 . ?
C15 C16 1.389(7) . ?
C15 H4 0.9500 . ?
C16 H5 0.9500 . ?
C17 C18 1.531(8) . ?
C18 C101 1.453(10) . ?
C18 C103 1.495(9) . ?
C18 C102 1.574(13) . ?
C21 C26 1.395(7) . ?
C21 C22 1.398(7) . ?
C22 C23 1.401(7) . ?
C23 C24 1.390(7) . ?
C24 C25 1.386(8) . ?
C24 H6 0.9500 . ?
C25 C26 1.379(7) . ?
C25 H7 0.9500 . ?
C26 H8 0.9500 . ?
C27 C28 1.547(8) . ?
C28 C201 1.493(9) . ?
C28 C203 1.508(9) . ?
C28 C202 1.519(11) . ?
C31 C32 1.509(9) . ?
C31 H9 0.9900 . ?
C31 H10 0.9900 . ?
C32 H11 0.9800 . ?
C32 H12 0.9800 . ?
C32 H13 0.9800 . ?
C33 C34 1.510(8) . ?
C33 H14 0.9900 . ?
C33 H15 0.9900 . ?
C34 H16 0.9800 . ?
C34 H17 0.9800 . ?
C34 H18 0.9800 . ?
C35 C36 1.505(8) . ?
C35 H19 0.9900 . ?
C35 H20 0.9900 . ?
C36 H21 0.9800 . ?
C36 H22 0.9800 . ?
C36 H23 0.9800 . ?
C37 C38 1.515(9) . ?
C37 H24 0.9900 . ?
C37 H25 0.9900 . ?
C38 H26 0.9800 . ?
C38 H27 0.9800 . ?
C38 H28 0.9800 . ?
C41 C42 1.498(9) . ?
C41 H29 0.9900 . ?
C41 H30 0.9900 . ?
C42 H31 0.9800 . ?
C42 H32 0.9800 . ?
C42 H33 0.9800 . ?
C43 C44 1.504(9) . ?
C43 H34 0.9900 . ?
C43 H35 0.9900 . ?
C44 H36 0.9800 . ?
C44 H37 0.9800 . ?
C44 H38 0.9800 . ?
C45 C46 1.495(10) . ?
C45 H39 0.9900 . ?
C45 H40 0.9900 . ?
C46 H41 0.9800 . ?
C46 H42 0.9800 . ?
C46 H43 0.9800 . ?
C47 C48 1.513(11) . ?
C47 H44 0.9900 . ?
C47 H45 0.9900 . ?
C48 H46 0.9800 . ?
C48 H47 0.9800 . ?
C48 H48 0.9800 . ?
C51 C52 1.411(13) . ?
C52 H49 0.9800 . ?
C52 H50 0.9800 . ?
C52 H51 0.9800 . ?
C101 H53 0.9800 . ?
C101 H52 0.9800 . ?
C101 H54 0.9800 . ?
C102 H55 0.9800 . ?
C102 H57 0.9800 . ?
C102 H56 0.9800 . ?
C103 H58 0.9800 . ?
C103 H59 0.9800 . ?
C103 H60 0.9800 . ?
C201 H63 0.9800 . ?
C201 H62 0.9800 . ?
C201 H61 0.9800 . ?
C202 H64 0.9800 . ?
C202 H65 0.9800 . ?
C202 H66 0.9800 . ?
C203 H67 0.9800 . ?
C203 H68 0.9800 . ?
C203 H69 0.9800 . ?

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
O3 W1 S11 109.52(13) . . ?
O3 W1 S21 108.65(13) . . ?
S11 W1 S21 141.79(5) . . ?
O3 W1 S22 105.58(13) . . ?
S11 W1 S22 85.01(4) . . ?
S21 W1 S22 83.38(4) . . ?
O3 W1 S12 105.31(13) . . ?
S11 W1 S12 83.63(4) . . ?
S21 W1 S12 88.00(4) . . ?
S22 W1 S12 149.09(5) . . ?
C11 S11 W1 107.87(17) . . ?
C12 S12 W1 106.70(16) . . ?
C21 S21 W1 106.81(17) . . ?
C22 S22 W1 106.82(16) . . ?
C17 N1 C13 129.4(5) . . ?
C17 N1 H1 115.3 . . ?
C13 N1 H1 115.3 . . ?
C27 N2 C23 128.5(5) . . ?
C27 N2 H2 115.8 . . ?
C23 N2 H2 115.8 . . ?
C35 N3 C37 106.8(4) . . ?
C35 N3 C31 111.3(4) . . ?
C37 N3 C31 111.5(5) . . ?
C35 N3 C33 110.9(4) . . ?
C37 N3 C33 110.3(4) . . ?
C31 N3 C33 106.1(4) . . ?
C45 N4 C47 107.2(5) . . ?
C45 N4 C41 110.2(4) . . ?
C47 N4 C41 110.4(5) . . ?
C45 N4 C43 111.0(5) . . ?
C47 N4 C43 112.0(5) . . ?
C41 N4 C43 106.0(4) . . ?
C16 C11 C12 120.1(5) . . ?
C16 C11 S11 120.1(4) . . ?
C12 C11 S11 119.8(4) . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 S12 119.6(4) . . ?
C13 C12 S12 121.1(4) . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 N1 123.2(5) . . ?
C12 C13 N1 116.6(4) . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H3 120.1 . . ?
C13 C14 H3 120.1 . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H4 119.6 . . ?
C16 C15 H4 119.6 . . ?
C15 C16 C11 119.8(5) . . ?
C15 C16 H5 120.1 . . ?
C11 C16 H5 120.1 . . ?
O1 C17 N1 122.0(6) . . ?
O1 C17 C18 121.1(5) . . ?
N1 C17 C18 116.9(5) . . ?
C101 C18 C103 114.3(8) . . ?
C101 C18 C17 115.3(6) . . ?
C103 C18 C17 109.0(5) . . ?
C101 C18 C102 107.5(8) . . ?
C103 C18 C102 103.6(8) . . ?
C17 C18 C102 106.2(6) . . ?
C26 C21 C22 120.0(5) . . ?
C26 C21 S21 120.3(4) . . ?
C22 C21 S21 119.7(4) . . ?
C21 C22 C23 119.3(4) . . ?
C21 C22 S22 119.6(4) . . ?
C23 C22 S22 121.1(4) . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 N2 123.1(5) . . ?
C22 C23 N2 116.4(5) . . ?
C25 C24 C23 119.4(5) . . ?
C25 C24 H6 120.3 . . ?
C23 C24 H6 120.3 . . ?
C26 C25 C24 121.1(5) . . ?
C26 C25 H7 119.4 . . ?
C24 C25 H7 119.4 . . ?
C25 C26 C21 119.8(5) . . ?
C25 C26 H8 120.1 . . ?
C21 C26 H8 120.1 . . ?
O2 C27 N2 123.5(5) . . ?
O2 C27 C28 121.4(5) . . ?
N2 C27 C28 115.1(5) . . ?
C201 C28 C203 110.5(7) . . ?
C201 C28 C202 107.9(7) . . ?
C203 C28 C202 108.8(7) . . ?
C201 C28 C27 114.7(5) . . ?
C203 C28 C27 108.9(5) . . ?
C202 C28 C27 105.8(6) . . ?
C32 C31 N3 115.1(5) . . ?
C32 C31 H9 108.5 . . ?
N3 C31 H9 108.5 . . ?
C32 C31 H10 108.5 . . ?
N3 C31 H10 108.5 . . ?
H9 C31 H10 107.5 . . ?
C31 C32 H11 109.5 . . ?
C31 C32 H12 109.5 . . ?
H11 C32 H12 109.5 . . ?
C31 C32 H13 109.5 . . ?
H11 C32 H13 109.5 . . ?
H12 C32 H13 109.5 . . ?
C34 C33 N3 115.9(5) . . ?
C34 C33 H14 108.3 . . ?
N3 C33 H14 108.3 . . ?
C34 C33 H15 108.3 . . ?
N3 C33 H15 108.3 . . ?
H14 C33 H15 107.4 . . ?
C33 C34 H16 109.5 . . ?
C33 C34 H17 109.5 . . ?
H16 C34 H17 109.5 . . ?
C33 C34 H18 109.5 . . ?
H16 C34 H18 109.5 . . ?
H17 C34 H18 109.5 . . ?
C36 C35 N3 115.8(5) . . ?
C36 C35 H19 108.3 . . ?
N3 C35 H19 108.3 . . ?
C36 C35 H20 108.3 . . ?
N3 C35 H20 108.3 . . ?
H19 C35 H20 107.4 . . ?
C35 C36 H21 109.5 . . ?
C35 C36 H22 109.5 . . ?
H21 C36 H22 109.5 . . ?
C35 C36 H23 109.5 . . ?
H21 C36 H23 109.5 . . ?
H22 C36 H23 109.5 . . ?
N3 C37 C38 114.9(5) . . ?
N3 C37 H24 108.5 . . ?
C38 C37 H24 108.5 . . ?
N3 C37 H25 108.5 . . ?
C38 C37 H25 108.5 . . ?
H24 C37 H25 107.5 . . ?
C37 C38 H26 109.5 . . ?
C37 C38 H27 109.5 . . ?
H26 C38 H27 109.5 . . ?
C37 C38 H28 109.5 . . ?
H26 C38 H28 109.5 . . ?
H27 C38 H28 109.5 . . ?
C42 C41 N4 115.8(5) . . ?
C42 C41 H29 108.3 . . ?
N4 C41 H29 108.3 . . ?
C42 C41 H30 108.3 . . ?
N4 C41 H30 108.3 . . ?
H29 C41 H30 107.4 . . ?
C41 C42 H31 109.5 . . ?
C41 C42 H32 109.5 . . ?
H31 C42 H32 109.5 . . ?
C41 C42 H33 109.5 . . ?
H31 C42 H33 109.5 . . ?
H32 C42 H33 109.5 . . ?
C44 C43 N4 115.3(6) . . ?
C44 C43 H34 108.5 . . ?
N4 C43 H34 108.5 . . ?
C44 C43 H35 108.5 . . ?
N4 C43 H35 108.5 . . ?
H34 C43 H35 107.5 . . ?
C43 C44 H36 109.5 . . ?
C43 C44 H37 109.5 . . ?
H36 C44 H37 109.5 . . ?
C43 C44 H38 109.5 . . ?
H36 C44 H38 109.5 . . ?
H37 C44 H38 109.5 . . ?
C46 C45 N4 115.6(6) . . ?
C46 C45 H39 108.4 . . ?
N4 C45 H39 108.4 . . ?
C46 C45 H40 108.4 . . ?
N4 C45 H40 108.4 . . ?
H39 C45 H40 107.4 . . ?
C45 C46 H41 109.5 . . ?
C45 C46 H42 109.5 . . ?
H41 C46 H42 109.5 . . ?
C45 C46 H43 109.5 . . ?
H41 C46 H43 109.5 . . ?
H42 C46 H43 109.5 . . ?
C48 C47 N4 115.0(6) . . ?
C48 C47 H44 108.5 . . ?
N4 C47 H44 108.5 . . ?
C48 C47 H45 108.5 . . ?
N4 C47 H45 108.5 . . ?
H44 C47 H45 107.5 . . ?
C47 C48 H46 109.5 . . ?
C47 C48 H47 109.5 . . ?
H46 C48 H47 109.5 . . ?
C47 C48 H48 109.5 . . ?
H46 C48 H48 109.5 . . ?
H47 C48 H48 109.5 . . ?
N5 C51 C52 177.0(13) . . ?
C51 C52 H49 109.5 . . ?
C51 C52 H50 109.5 . . ?
H49 C52 H50 109.5 . . ?
C51 C52 H51 109.5 . . ?
H49 C52 H51 109.5 . . ?
H50 C52 H51 109.5 . . ?
C18 C101 H53 109.5 . . ?
C18 C101 H52 109.5 . . ?
H53 C101 H52 109.5 . . ?
C18 C101 H54 109.5 . . ?
H53 C101 H54 109.5 . . ?
H52 C101 H54 109.5 . . ?
C18 C102 H55 109.5 . . ?
C18 C102 H57 109.5 . . ?
H55 C102 H57 109.5 . . ?
C18 C102 H56 109.5 . . ?
H55 C102 H56 109.5 . . ?
H57 C102 H56 109.5 . . ?
C18 C103 H58 109.5 . . ?
C18 C103 H59 109.5 . . ?
H58 C103 H59 109.5 . . ?
C18 C103 H60 109.5 . . ?
H58 C103 H60 109.5 . . ?
H59 C103 H60 109.5 . . ?
C28 C201 H63 109.5 . . ?
C28 C201 H62 109.5 . . ?
H63 C201 H62 109.5 . . ?
C28 C201 H61 109.5 . . ?
H63 C201 H61 109.5 . . ?
H62 C201 H61 109.5 . . ?
C28 C202 H64 109.5 . . ?
C28 C202 H65 109.5 . . ?
H64 C202 H65 109.5 . . ?
C28 C202 H66 109.5 . . ?
H64 C202 H66 109.5 . . ?
H65 C202 H66 109.5 . . ?
C28 C203 H67 109.5 . . ?
C28 C203 H68 109.5 . . ?
H67 C203 H68 109.5 . . ?
C28 C203 H69 109.5 . . ?
H67 C203 H69 109.5 . . ?
H68 C203 H69 109.5 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 S11 C11 C16 -172.1(4) . . . . ?
W1 S11 C11 C12 9.0(4) . . . . ?
C16 C11 C12 C13 2.5(7) . . . . ?
S11 C11 C12 C13 -178.6(4) . . . . ?
C16 C11 C12 S12 -176.1(4) . . . . ?
S11 C11 C12 S12 2.8(6) . . . . ?
W1 S12 C12 C11 -12.9(4) . . . . ?
W1 S12 C12 C13 168.6(4) . . . . ?
C11 C12 C13 C14 -2.2(7) . . . . ?
S12 C12 C13 C14 176.3(4) . . . . ?
C11 C12 C13 N1 177.3(5) . . . . ?
S12 C12 C13 N1 -4.2(6) . . . . ?
C17 N1 C13 C14 14.6(9) . . . . ?
C17 N1 C13 C12 -164.9(6) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
N1 C13 C14 C15 -178.8(5) . . . . ?
C13 C14 C15 C16 0.6(9) . . . . ?
C14 C15 C16 C11 -0.3(8) . . . . ?
C12 C11 C16 C15 -1.2(8) . . . . ?
S11 C11 C16 C15 179.9(4) . . . . ?
C13 N1 C17 O1 -5.3(11) . . . . ?
C13 N1 C17 C18 172.6(5) . . . . ?
O1 C17 C18 C101 -159.5(9) . . . . ?
N1 C17 C18 C101 22.5(10) . . . . ?
O1 C17 C18 C103 -29.5(11) . . . . ?
N1 C17 C18 C103 152.6(7) . . . . ?
O1 C17 C18 C102 81.5(10) . . . . ?
N1 C17 C18 C102 -96.4(8) . . . . ?
W1 S21 C21 C26 -166.0(4) . . . . ?
W1 S21 C21 C22 12.6(5) . . . . ?
C26 C21 C22 C23 0.1(8) . . . . ?
S21 C21 C22 C23 -178.5(4) . . . . ?
C26 C21 C22 S22 -179.9(4) . . . . ?
S21 C21 C22 S22 1.4(6) . . . . ?
W1 S22 C22 C21 -14.7(5) . . . . ?
W1 S22 C22 C23 165.2(4) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
S22 C22 C23 C24 -179.6(4) . . . . ?
C21 C22 C23 N2 -179.8(5) . . . . ?
S22 C22 C23 N2 0.3(7) . . . . ?
C27 N2 C23 C24 34.5(9) . . . . ?
C27 N2 C23 C22 -145.4(6) . . . . ?
C22 C23 C24 C25 -0.2(9) . . . . ?
N2 C23 C24 C25 179.9(5) . . . . ?
C23 C24 C25 C26 -0.3(9) . . . . ?
C24 C25 C26 C21 0.7(8) . . . . ?
C22 C21 C26 C25 -0.7(8) . . . . ?
S21 C21 C26 C25 178.0(4) . . . . ?
C23 N2 C27 O2 -6.2(10) . . . . ?
C23 N2 C27 C28 171.9(5) . . . . ?
O2 C27 C28 C201 -159.2(7) . . . . ?
N2 C27 C28 C201 22.6(9) . . . . ?
O2 C27 C28 C203 -34.9(9) . . . . ?
N2 C27 C28 C203 147.0(7) . . . . ?
O2 C27 C28 C202 81.9(8) . . . . ?
N2 C27 C28 C202 -96.2(7) . . . . ?
C35 N3 C31 C32 -57.6(7) . . . . ?
C37 N3 C31 C32 61.5(7) . . . . ?
C33 N3 C31 C32 -178.3(6) . . . . ?
C35 N3 C33 C34 63.6(6) . . . . ?
C37 N3 C33 C34 -54.4(6) . . . . ?
C31 N3 C33 C34 -175.4(5) . . . . ?
C37 N3 C35 C36 -170.5(5) . . . . ?
C31 N3 C35 C36 -48.5(7) . . . . ?
C33 N3 C35 C36 69.4(6) . . . . ?
C35 N3 C37 C38 -175.2(6) . . . . ?
C31 N3 C37 C38 63.0(7) . . . . ?
C33 N3 C37 C38 -54.6(7) . . . . ?
C45 N4 C41 C42 -61.7(7) . . . . ?
C47 N4 C41 C42 56.5(7) . . . . ?
C43 N4 C41 C42 178.0(6) . . . . ?
C45 N4 C43 C44 56.1(7) . . . . ?
C47 N4 C43 C44 -63.7(7) . . . . ?
C41 N4 C43 C44 175.8(6) . . . . ?
C47 N4 C45 C46 175.9(6) . . . . ?
C41 N4 C45 C46 -63.9(7) . . . . ?
C43 N4 C45 C46 53.3(7) . . . . ?
C45 N4 C47 C48 175.2(6) . . . . ?
C41 N4 C47 C48 55.1(8) . . . . ?
C43 N4 C47 C48 -62.8(8) . . . . ?

_refine_diff_density_max         3.123
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.198


# start Validation Reply Form
_vrf_PLAT973_1b-W-CH3CN          
;
PROBLEM: Check Calcd Positive Residual Density on W1 2.50 eA-3
RESPONSE: It caused by the poor quality of the crystal. See "_refine_special_details".
;
_chemical_properties_physical    ', Air-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_3-W
_database_code_depnum_ccdc_archive 'CCDC 1482892'
_audit_update_record             
;
2016-08-27 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;
_audit_creation_date             2016-08-27
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
(NEt4)2[WO{S2C6H2(NHCO-t-Bu)2]-5/2(CH3CN)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H91.5 N8.5 O5 S4 W'
_chemical_formula_sum            'C53 H91.50 N8.50 O5 S4 W'
_chemical_formula_weight         1239.93

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.772(6)
_cell_length_b                   16.687(2)
_cell_length_c                   26.502(4)
_cell_angle_alpha                90
_cell_angle_beta                 127.642(4)
_cell_angle_gamma                90
_cell_volume                     12877(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200
_cell_measurement_reflns_used    39745
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             5176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.971
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   
;
 MicroMax-007HF microfocus rotating anode X-ray generator
;
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            49036
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11302
_reflns_number_gt                8277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID AUTO (Rigaku, 2006)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_refine_special_details          
;
The structure was highly disordered, especially, crystal solvents, that is 
acetonitrile molecules, and ethyl groups of NEt4+ cations. These disordered 
moieties were refined using PART instruction. The poor quality of the data 
resulted in unusual anisotropic thermal parameters; therefore, these were 
refined isotropically and each occupancy was fixed to 0.5. The other 
non-hydrogen atoms were refined anisotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+36.0668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11302
_refine_ls_number_parameters     635
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.75033(2) 0.64609(2) 0.76563(2) 0.05474(11) Uani 1 1 d . . . . .
S1 S 0.68264(5) 0.57749(10) 0.73261(7) 0.0602(4) Uani 1 1 d . . . . .
S2 S 0.71996(5) 0.62959(10) 0.65748(7) 0.0604(4) Uani 1 1 d . . . . .
S3 S 0.82339(5) 0.63142(10) 0.78929(7) 0.0621(4) Uani 1 1 d . . . . .
S4 S 0.78591(5) 0.57952(10) 0.86447(7) 0.0629(4) Uani 1 1 d . . . . .
O1 O 0.50999(18) 0.5709(5) 0.5858(3) 0.135(3) Uani 1 1 d . . . . .
O2 O 0.6012(3) 0.5720(8) 0.4207(3) 0.214(6) Uani 1 1 d . . . . .
O3 O 0.99923(18) 0.5884(5) 0.9291(3) 0.127(3) Uani 1 1 d . . . . .
O4 O 0.9173(2) 0.5657(5) 1.1006(3) 0.142(3) Uani 1 1 d . . . . .
O5 O 0.74382(14) 0.7442(3) 0.77656(19) 0.0706(12) Uani 1 1 d . . . . .
N1 N 0.58399(17) 0.5330(3) 0.6509(2) 0.0709(15) Uani 1 1 d . . . . .
H1 H 0.6047 0.5087 0.6871 0.085 Uiso 1 1 calc R U . . .
N2 N 0.65045(18) 0.6237(3) 0.5166(2) 0.0664(14) Uani 1 1 d . . . . .
H2 H 0.6760 0.6517 0.5400 0.080 Uiso 1 1 calc R U . . .
N3 N 0.92462(17) 0.6205(3) 0.8650(2) 0.0702(15) Uani 1 1 d . . . . .
H3 H 0.9032 0.6415 0.8275 0.084 Uiso 1 1 calc R U . . .
N4 N 0.85790(19) 0.5353(3) 0.9995(2) 0.0725(15) Uani 1 1 d . . . . .
H4 H 0.8299 0.5155 0.9754 0.087 Uiso 1 1 calc R U . . .
N5 N 0.8677(2) 0.8321(4) 0.9673(3) 0.0897(19) Uani 1 1 d D . . . .
N6 N 0.8978(3) 0.3332(4) 0.8748(4) 0.101(2) Uani 1 1 d D . . . .
C11 C 0.64500(19) 0.5779(4) 0.6479(3) 0.0558(14) Uani 1 1 d . . . . .
C12 C 0.66121(19) 0.5997(4) 0.6147(3) 0.0550(14) Uani 1 1 d . . . . .
C13 C 0.6314(2) 0.6010(4) 0.5478(3) 0.0592(15) Uani 1 1 d . . . . .
C14 C 0.5859(2) 0.5809(4) 0.5153(3) 0.0647(17) Uani 1 1 d . . . . .
H5 H 0.5657 0.5828 0.4700 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5692(2) 0.5579(4) 0.5481(3) 0.0672(17) Uani 1 1 d . . . . .
H6 H 0.5379 0.5428 0.5255 0.081 Uiso 1 1 calc R U . . .
C16 C 0.59871(19) 0.5573(4) 0.6143(3) 0.0601(15) Uani 1 1 d . . . . .
C17 C 0.5428(2) 0.5427(5) 0.6371(3) 0.083(2) Uani 1 1 d . . . . .
C18 C 0.5385(3) 0.5164(7) 0.6879(4) 0.103(3) Uani 1 1 d . . . . .
C27 C 0.6354(3) 0.6092(7) 0.4574(3) 0.107(3) Uani 1 1 d . . . . .
C28 C 0.6638(3) 0.6384(6) 0.4375(4) 0.102(3) Uani 1 1 d . . . . .
C31 C 0.8630(2) 0.6008(4) 0.8711(3) 0.0580(15) Uani 1 1 d . . . . .
C32 C 0.8457(2) 0.5790(4) 0.9036(3) 0.0569(15) Uani 1 1 d . . . . .
C33 C 0.8766(2) 0.5555(4) 0.9678(3) 0.0618(16) Uani 1 1 d . . . . .
C34 C 0.9229(2) 0.5522(4) 0.9967(3) 0.0715(19) Uani 1 1 d . . . . .
H7 H 0.9437 0.5360 1.0400 0.086 Uiso 1 1 calc R U . . .
C35 C 0.9396(2) 0.5720(4) 0.9638(3) 0.0653(17) Uani 1 1 d . . . . .
H8 H 0.9716 0.5682 0.9841 0.078 Uiso 1 1 calc R U . . .
C36 C 0.9095(2) 0.5977(4) 0.9009(3) 0.0601(15) Uani 1 1 d . . . . .
C37 C 0.9664(3) 0.6152(6) 0.8789(3) 0.087(2) Uani 1 1 d . . . . .
C38 C 0.9713(3) 0.6439(7) 0.8290(4) 0.111(3) Uani 1 1 d . . . . .
C47 C 0.8776(3) 0.5424(5) 1.0625(3) 0.088(2) Uani 1 1 d . . . . .
C48 C 0.8490(3) 0.5188(6) 1.0832(3) 0.093(2) Uani 1 1 d . . . . .
C51 C 0.8203(5) 0.8207(12) 0.9084(8) 0.128(7) Uiso 0.5 1 d D . P A 1
H45 H 0.7995 0.8116 0.9197 0.154 Uiso 0.5 1 calc R U P A 1
H46 H 0.8192 0.7727 0.8856 0.154 Uiso 0.5 1 calc R U P A 1
C52 C 0.8031(7) 0.8969(12) 0.8626(9) 0.122(6) Uiso 0.5 1 d D . P A 1
H47 H 0.7717 0.8876 0.8241 0.146 Uiso 0.5 1 calc R U P A 1
H48 H 0.8037 0.9444 0.8849 0.146 Uiso 0.5 1 calc R U P A 1
H49 H 0.8234 0.9054 0.8508 0.146 Uiso 0.5 1 calc R U P A 1
C53 C 0.8872(5) 0.7523(8) 1.0013(7) 0.092(5) Uiso 0.5 1 d D . P A 1
H50 H 0.8900 0.7166 0.9741 0.110 Uiso 0.5 1 calc R U P A 1
H51 H 0.8649 0.7275 1.0059 0.110 Uiso 0.5 1 calc R U P A 1
C54 C 0.9345(6) 0.7566(14) 1.0681(9) 0.112(7) Uiso 0.5 1 d D . P A 1
H52 H 0.9441 0.7025 1.0861 0.135 Uiso 0.5 1 calc R U P A 1
H53 H 0.9572 0.7795 1.0642 0.135 Uiso 0.5 1 calc R U P A 1
H54 H 0.9321 0.7904 1.0961 0.135 Uiso 0.5 1 calc R U P A 1
C55 C 0.8727(6) 0.8916(10) 1.0158(7) 0.097(5) Uiso 0.5 1 d D . P A 1
H55 H 0.8568 0.9416 0.9924 0.117 Uiso 0.5 1 calc R U P A 1
H56 H 0.9058 0.9046 1.0469 0.117 Uiso 0.5 1 calc R U P A 1
C56 C 0.8551(12) 0.868(2) 1.0546(17) 0.212(15) Uiso 0.5 1 d D . P A 1
H57 H 0.8609 0.9123 1.0830 0.254 Uiso 0.5 1 calc R U P A 1
H58 H 0.8221 0.8572 1.0251 0.254 Uiso 0.5 1 calc R U P A 1
H59 H 0.8713 0.8200 1.0799 0.254 Uiso 0.5 1 calc R U P A 1
C57 C 0.8992(6) 0.8736(10) 0.9564(8) 0.097(5) Uiso 0.5 1 d D . P A 1
H60 H 0.9284 0.8873 0.9983 0.116 Uiso 0.5 1 calc R U P A 1
H61 H 0.8847 0.9244 0.9332 0.116 Uiso 0.5 1 calc R U P A 1
C58 C 0.9101(8) 0.8221(13) 0.9180(11) 0.127(7) Uiso 0.5 1 d D . P A 1
H62 H 0.9305 0.8522 0.9127 0.152 Uiso 0.5 1 calc R U P A 1
H63 H 0.9253 0.7722 0.9411 0.152 Uiso 0.5 1 calc R U P A 1
H64 H 0.8815 0.8094 0.8760 0.152 Uiso 0.5 1 calc R U P A 1
C51B C 0.8414(6) 0.9087(11) 0.9368(11) 0.144(8) Uiso 0.5 1 d D . P A 2
H45B H 0.8525 0.9339 0.9146 0.173 Uiso 0.5 1 calc R U P A 2
H46B H 0.8486 0.9459 0.9709 0.173 Uiso 0.5 1 calc R U P A 2
C52B C 0.7881(6) 0.8992(13) 0.8881(10) 0.121(6) Uiso 0.5 1 d D . P A 2
H47B H 0.7740 0.9519 0.8708 0.145 Uiso 0.5 1 calc R U P A 2
H48B H 0.7804 0.8639 0.8533 0.145 Uiso 0.5 1 calc R U P A 2
H49B H 0.7765 0.8759 0.9097 0.145 Uiso 0.5 1 calc R U P A 2
C53B C 0.9146(6) 0.8516(13) 1.0241(9) 0.134(8) Uiso 0.5 1 d D . P A 2
H50B H 0.9139 0.8791 1.0566 0.161 Uiso 0.5 1 calc R U P A 2
H51B H 0.9305 0.8863 1.0128 0.161 Uiso 0.5 1 calc R U P A 2
C54B C 0.9392(10) 0.7670(16) 1.0493(15) 0.178(14) Uiso 0.5 1 d D . P A 2
H52B H 0.9709 0.7746 1.0875 0.213 Uiso 0.5 1 calc R U P A 2
H53B H 0.9227 0.7336 1.0597 0.213 Uiso 0.5 1 calc R U P A 2
H54B H 0.9391 0.7407 1.0162 0.213 Uiso 0.5 1 calc R U P A 2
C55B C 0.8392(9) 0.7719(15) 0.9722(14) 0.175(10) Uiso 0.5 1 d D . P A 2
H55B H 0.8554 0.7201 0.9897 0.210 Uiso 0.5 1 calc R U P A 2
H56B H 0.8090 0.7627 0.9305 0.210 Uiso 0.5 1 calc R U P A 2
C56B C 0.8340(17) 0.816(3) 1.020(2) 0.31(3) Uiso 0.5 1 d D . P A 2
H57B H 0.8157 0.7830 1.0277 0.374 Uiso 0.5 1 calc R U P A 2
H58B H 0.8644 0.8255 1.0605 0.374 Uiso 0.5 1 calc R U P A 2
H59B H 0.8185 0.8677 1.0018 0.374 Uiso 0.5 1 calc R U P A 2
C57B C 0.8679(8) 0.7909(14) 0.9148(10) 0.150(9) Uiso 0.5 1 d D . P A 2
H60B H 0.8865 0.7416 0.9337 0.181 Uiso 0.5 1 calc R U P A 2
H61B H 0.8360 0.7737 0.8807 0.181 Uiso 0.5 1 calc R U P A 2
C58B C 0.8828(10) 0.8301(16) 0.8868(13) 0.144(9) Uiso 0.5 1 d . . P A 2
H62B H 0.8804 0.7952 0.8552 0.173 Uiso 0.5 1 calc R U P A 2
H63B H 0.8640 0.8781 0.8657 0.173 Uiso 0.5 1 calc R U P A 2
H64B H 0.9149 0.8458 0.9190 0.173 Uiso 0.5 1 calc R U P A 2
C61 C 0.8953(6) 0.3727(9) 0.9253(7) 0.082(4) Uiso 0.5 1 d D . P B 1
H65 H 0.9266 0.3886 0.9622 0.099 Uiso 0.5 1 calc R U P B 1
H66 H 0.8765 0.4220 0.9070 0.099 Uiso 0.5 1 calc R U P B 1
C62 C 0.8751(10) 0.3193(17) 0.9482(13) 0.123(10) Uiso 0.5 1 d D . P B 1
H67 H 0.8745 0.3479 0.9800 0.148 Uiso 0.5 1 calc R U P B 1
H68 H 0.8437 0.3043 0.9120 0.148 Uiso 0.5 1 calc R U P B 1
H69 H 0.8939 0.2709 0.9674 0.148 Uiso 0.5 1 calc R U P B 1
C63 C 0.9307(6) 0.3943(10) 0.8759(8) 0.099(5) Uiso 0.5 1 d D . P B 1
H70 H 0.9146 0.4465 0.8606 0.119 Uiso 0.5 1 calc R U P B 1
H71 H 0.9578 0.4018 0.9209 0.119 Uiso 0.5 1 calc R U P B 1
C64 C 0.9477(8) 0.3753(15) 0.8389(11) 0.142(8) Uiso 0.5 1 d D . P B 1
H72 H 0.9677 0.4185 0.8441 0.171 Uiso 0.5 1 calc R U P B 1
H73 H 0.9649 0.3249 0.8544 0.171 Uiso 0.5 1 calc R U P B 1
H74 H 0.9215 0.3698 0.7937 0.171 Uiso 0.5 1 calc R U P B 1
C65 C 0.8520(5) 0.3261(12) 0.8127(8) 0.119(6) Uiso 0.5 1 d D . P B 1
H75 H 0.8362 0.2791 0.8138 0.143 Uiso 0.5 1 calc R U P B 1
H76 H 0.8559 0.3161 0.7794 0.143 Uiso 0.5 1 calc R U P B 1
C66 C 0.8216(7) 0.4005(11) 0.7940(10) 0.121(7) Uiso 0.5 1 d D . P B 1
H77 H 0.7918 0.3916 0.7524 0.145 Uiso 0.5 1 calc R U P B 1
H78 H 0.8168 0.4101 0.8261 0.145 Uiso 0.5 1 calc R U P B 1
H79 H 0.8366 0.4472 0.7916 0.145 Uiso 0.5 1 calc R U P B 1
C67 C 0.9233(5) 0.2538(8) 0.9019(7) 0.088(4) Uiso 0.5 1 d D . P B 1
H80 H 0.9087 0.2219 0.9165 0.105 Uiso 0.5 1 calc R U P B 1
H81 H 0.9206 0.2233 0.8677 0.105 Uiso 0.5 1 calc R U P B 1
C68 C 0.9721(7) 0.2644(13) 0.9553(10) 0.131(9) Uiso 0.5 1 d D . P B 1
H82 H 0.9868 0.2118 0.9708 0.157 Uiso 0.5 1 calc R U P B 1
H83 H 0.9870 0.2949 0.9409 0.157 Uiso 0.5 1 calc R U P B 1
H84 H 0.9751 0.2935 0.9897 0.157 Uiso 0.5 1 calc R U P B 1
C61B C 0.8659(7) 0.2911(13) 0.8852(11) 0.134(7) Uiso 0.5 1 d D . P B 2
H65B H 0.8345 0.2879 0.8445 0.161 Uiso 0.5 1 calc R U P B 2
H66B H 0.8769 0.2360 0.9010 0.161 Uiso 0.5 1 calc R U P B 2
C62B C 0.8654(12) 0.3373(19) 0.9324(15) 0.151(14) Uiso 0.5 1 d D . P B 2
H67B H 0.8450 0.3108 0.9395 0.181 Uiso 0.5 1 calc R U P B 2
H68B H 0.8965 0.3398 0.9727 0.181 Uiso 0.5 1 calc R U P B 2
H69B H 0.8542 0.3917 0.9164 0.181 Uiso 0.5 1 calc R U P B 2
C63B C 0.8882(9) 0.2724(14) 0.8244(10) 0.156(9) Uiso 0.5 1 d D . P B 2
H70B H 0.8948 0.2175 0.8421 0.187 Uiso 0.5 1 calc R U P B 2
H71B H 0.8555 0.2750 0.7867 0.187 Uiso 0.5 1 calc R U P B 2
C64B C 0.9179(11) 0.292(2) 0.8054(18) 0.234(15) Uiso 0.5 1 d D . P B 2
H72B H 0.9121 0.2532 0.7733 0.281 Uiso 0.5 1 calc R U P B 2
H73B H 0.9110 0.3460 0.7877 0.281 Uiso 0.5 1 calc R U P B 2
H74B H 0.9503 0.2887 0.8429 0.281 Uiso 0.5 1 calc R U P B 2
C65B C 0.8755(7) 0.4089(11) 0.8381(9) 0.146(8) Uiso 0.5 1 d D . P B 2
H75B H 0.8686 0.4420 0.8623 0.176 Uiso 0.5 1 calc R U P B 2
H76B H 0.8983 0.4387 0.8370 0.176 Uiso 0.5 1 calc R U P B 2
C66B C 0.8325(6) 0.4024(11) 0.7714(8) 0.099(5) Uiso 0.5 1 d D . P B 2
H77B H 0.8218 0.4562 0.7532 0.119 Uiso 0.5 1 calc R U P B 2
H78B H 0.8387 0.3717 0.7458 0.119 Uiso 0.5 1 calc R U P B 2
H79B H 0.8089 0.3750 0.7713 0.119 Uiso 0.5 1 calc R U P B 2
C67B C 0.9456(6) 0.3430(12) 0.9318(9) 0.136(8) Uiso 0.5 1 d D . P B 2
H80B H 0.9471 0.3853 0.9592 0.163 Uiso 0.5 1 calc R U P B 2
H81B H 0.9645 0.3608 0.9188 0.163 Uiso 0.5 1 calc R U P B 2
C68B C 0.9677(6) 0.2583(10) 0.9738(9) 0.090(5) Uiso 0.5 1 d . . P B 2
H82B H 0.9995 0.2677 1.0113 0.108 Uiso 0.5 1 calc R U P B 2
H83B H 0.9496 0.2410 0.9876 0.108 Uiso 0.5 1 calc R U P B 2
H84B H 0.9670 0.2166 0.9472 0.108 Uiso 0.5 1 calc R U P B 2
N7 N 1.0000 0.3597(18) 0.7500 0.266(15) Uani 1 2 d DS T P C 2
C71 C 0.9776(11) 0.3043(16) 0.7350(14) 0.178(15) Uani 0.5 1 d D U P C 2
C72 C 0.9440(12) 0.244(2) 0.7123(19) 0.25(2) Uani 0.5 1 d D U P C 2
H85 H 0.9165 0.2585 0.6698 0.305 Uiso 0.5 1 calc R U P C 2
H86 H 0.9361 0.2385 0.7413 0.305 Uiso 0.5 1 calc R U P C 2
H87 H 0.9561 0.1929 0.7100 0.305 Uiso 0.5 1 calc R U P C 2
N8 N 0.7987(7) 0.2061(13) 0.6367(9) 0.128(6) Uiso 0.5 1 d D . P D 1
C81 C 0.8360(8) 0.2211(16) 0.6612(12) 0.155(9) Uiso 0.5 1 d D . P D 1
C82 C 0.8807(8) 0.2454(18) 0.7012(13) 0.181(11) Uiso 0.5 1 d D . P D 1
H88 H 0.8996 0.2022 0.7313 0.217 Uiso 0.5 1 calc R U P D 1
H89 H 0.8831 0.2929 0.7249 0.217 Uiso 0.5 1 calc R U P D 1
H90 H 0.8915 0.2585 0.6763 0.217 Uiso 0.5 1 calc R U P D 1
N8B N 0.7529(11) 0.246(2) 0.5337(12) 0.258(15) Uiso 0.5 1 d D . P E 2
C81B C 0.7797(8) 0.2196(13) 0.5832(11) 0.132(7) Uiso 0.5 1 d D . P E 2
C82B C 0.8037(7) 0.1563(12) 0.6310(9) 0.110(6) Uiso 0.5 1 d D . P E 2
H88B H 0.8285 0.1798 0.6722 0.132 Uiso 0.5 1 calc R U P E 2
H89B H 0.7821 0.1286 0.6349 0.132 Uiso 0.5 1 calc R U P E 2
H90B H 0.8168 0.1179 0.6180 0.132 Uiso 0.5 1 calc R U P E 2
N9 N 0.7295(11) 0.348(2) 0.8213(17) 0.227(14) Uiso 0.5 1 d D U P F 1
C91 C 0.6909(9) 0.3519(15) 0.7781(14) 0.145(9) Uiso 0.5 1 d D . P F 1
C92 C 0.6428(8) 0.3631(15) 0.7437(13) 0.163(10) Uiso 0.5 1 d D . P F 1
H91 H 0.6374 0.4014 0.7664 0.196 Uiso 0.5 1 calc R U P F 1
H92 H 0.6284 0.3117 0.7398 0.196 Uiso 0.5 1 calc R U P F 1
H93 H 0.6296 0.3839 0.7011 0.196 Uiso 0.5 1 calc R U P F 1
N9B N 0.7713(5) 0.3637(9) 0.9185(7) 0.109(5) Uiso 0.5 1 d D . P G 2
C91B C 0.7480(5) 0.3577(9) 0.8659(6) 0.077(4) Uiso 0.5 1 d D . P G 2
C92B C 0.7248(6) 0.3573(11) 0.7971(7) 0.078(4) Uiso 0.5 1 d D U P G 2
H91B H 0.6941 0.3337 0.7748 0.093 Uiso 0.5 1 calc R U P G 2
H92B H 0.7219 0.4123 0.7822 0.093 Uiso 0.5 1 calc R U P G 2
H93B H 0.7427 0.3254 0.7882 0.093 Uiso 0.5 1 calc R U P G 2
C101 C 0.5789(3) 0.5346(8) 0.7536(4) 0.136(4) Uani 1 1 d . . . . .
H9 H 0.6067 0.5146 0.7604 0.163 Uiso 1 1 calc R U . . .
H10 H 0.5814 0.5928 0.7603 0.163 Uiso 1 1 calc R U . . .
H11 H 0.5755 0.5087 0.7837 0.163 Uiso 1 1 calc R U . . .
C102 C 0.4941(3) 0.5436(12) 0.6712(5) 0.221(9) Uani 1 1 d . . . . .
H12 H 0.4693 0.5291 0.6269 0.265 Uiso 1 1 calc R U . . .
H13 H 0.4889 0.5179 0.6994 0.265 Uiso 1 1 calc R U . . .
H14 H 0.4947 0.6019 0.6760 0.265 Uiso 1 1 calc R U . . .
C103 C 0.5335(5) 0.4225(9) 0.6836(6) 0.212(8) Uani 1 1 d . . . . .
H15 H 0.5069 0.4072 0.6406 0.254 Uiso 1 1 calc R U . . .
H16 H 0.5613 0.3982 0.6931 0.254 Uiso 1 1 calc R U . . .
H17 H 0.5290 0.4036 0.7145 0.254 Uiso 1 1 calc R U . . .
C104 C 0.7077(4) 0.6739(9) 0.4886(6) 0.187(7) Uani 1 1 d . . . . .
H18 H 0.7244 0.6370 0.5249 0.224 Uiso 1 1 calc R U . . .
H19 H 0.7258 0.6838 0.4735 0.224 Uiso 1 1 calc R U . . .
H20 H 0.7023 0.7246 0.5017 0.224 Uiso 1 1 calc R U . . .
C105 C 0.6331(5) 0.6843(10) 0.3780(6) 0.197(7) Uani 1 1 d . . . . .
H21 H 0.6051 0.6535 0.3480 0.236 Uiso 1 1 calc R U . . .
H22 H 0.6252 0.7354 0.3874 0.236 Uiso 1 1 calc R U . . .
H23 H 0.6488 0.6946 0.3591 0.236 Uiso 1 1 calc R U . . .
C106 C 0.6759(4) 0.5603(9) 0.4159(6) 0.172(5) Uani 1 1 d . . . . .
H24 H 0.6475 0.5338 0.3813 0.206 Uiso 1 1 calc R U . . .
H25 H 0.6937 0.5756 0.4011 0.206 Uiso 1 1 calc R U . . .
H26 H 0.6941 0.5236 0.4522 0.206 Uiso 1 1 calc R U . . .
C107 C 0.9298(3) 0.6830(8) 0.7724(5) 0.152(5) Uani 1 1 d . . . . .
H27 H 0.9032 0.6479 0.7546 0.182 Uiso 1 1 calc R U . . .
H28 H 0.9245 0.7341 0.7851 0.182 Uiso 1 1 calc R U . . .
H29 H 0.9344 0.6927 0.7402 0.182 Uiso 1 1 calc R U . . .
C108 C 1.0133(4) 0.6910(13) 0.8595(6) 0.266(12) Uani 1 1 d . . . . .
H30 H 1.0391 0.6615 0.8962 0.319 Uiso 1 1 calc R U . . .
H31 H 1.0195 0.7009 0.8290 0.319 Uiso 1 1 calc R U . . .
H32 H 1.0095 0.7423 0.8739 0.319 Uiso 1 1 calc R U . . .
C109 C 0.9781(6) 0.5647(12) 0.8032(7) 0.233(9) Uani 1 1 d . . . . .
H33 H 0.9505 0.5315 0.7823 0.280 Uiso 1 1 calc R U . . .
H34 H 0.9836 0.5784 0.7724 0.280 Uiso 1 1 calc R U . . .
H35 H 1.0045 0.5349 0.8388 0.280 Uiso 1 1 calc R U . . .
C110 C 0.7999(4) 0.5407(9) 1.0353(5) 0.162(5) Uani 1 1 d . . . . .
H36 H 0.7878 0.5158 0.9944 0.194 Uiso 1 1 calc R U . . .
H37 H 0.7824 0.5218 1.0497 0.194 Uiso 1 1 calc R U . . .
H38 H 0.7971 0.5991 1.0303 0.194 Uiso 1 1 calc R U . . .
C111 C 0.8685(5) 0.5552(10) 1.1455(5) 0.193(7) Uani 1 1 d . . . . .
H39 H 0.9008 0.5398 1.1761 0.232 Uiso 1 1 calc R U . . .
H40 H 0.8661 0.6137 1.1412 0.232 Uiso 1 1 calc R U . . .
H41 H 0.8514 0.5364 1.1607 0.232 Uiso 1 1 calc R U . . .
C112 C 0.8516(5) 0.4275(9) 1.0904(7) 0.193(6) Uani 1 1 d . . . . .
H42 H 0.8387 0.4025 1.0492 0.232 Uiso 1 1 calc R U . . .
H43 H 0.8837 0.4111 1.1215 0.232 Uiso 1 1 calc R U . . .
H44 H 0.8340 0.4104 1.1051 0.232 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O5 1.704(4) . ?
W1 S1 2.3688(16) . ?
W1 S3 2.3693(17) . ?
W1 S4 2.3709(15) . ?
W1 S2 2.3725(16) . ?
S1 C11 1.777(6) . ?
S2 C12 1.792(6) . ?
S3 C31 1.796(6) . ?
S4 C32 1.768(6) . ?
O1 C17 1.234(8) . ?
O2 C27 1.191(9) . ?
O3 C37 1.212(8) . ?
O4 C47 1.224(9) . ?
N1 C17 1.332(8) . ?
N1 C16 1.427(8) . ?
N1 H1 0.8800 . ?
N2 C27 1.330(9) . ?
N2 C13 1.422(8) . ?
N2 H2 0.8800 . ?
N3 C37 1.346(9) . ?
N3 C36 1.414(8) . ?
N3 H3 0.8800 . ?
N4 C47 1.358(9) . ?
N4 C33 1.413(8) . ?
N4 H4 0.8800 . ?
N5 C53B 1.474(14) . ?
N5 C51 1.479(13) . ?
N5 C51B 1.505(14) . ?
N5 C55B 1.517(15) . ?
N5 C57 1.519(12) . ?
N5 C53 1.520(12) . ?
N5 C55 1.542(12) . ?
N5 C57B 1.554(14) . ?
N6 C67B 1.470(14) . ?
N6 C65 1.473(13) . ?
N6 C65B 1.496(14) . ?
N6 C67 1.526(12) . ?
N6 C61B 1.531(13) . ?
N6 C63B 1.536(14) . ?
N6 C61 1.544(12) . ?
N6 C63 1.569(12) . ?
C11 C12 1.379(8) . ?
C11 C16 1.399(8) . ?
C12 C13 1.405(8) . ?
C13 C14 1.378(8) . ?
C14 C15 1.391(9) . ?
C14 H5 0.9500 . ?
C15 C16 1.389(8) . ?
C15 H6 0.9500 . ?
C17 C18 1.513(10) . ?
C18 C101 1.472(11) . ?
C18 C102 1.477(13) . ?
C18 C103 1.574(17) . ?
C27 C28 1.510(11) . ?
C28 C104 1.456(12) . ?
C28 C105 1.473(14) . ?
C28 C106 1.591(15) . ?
C31 C36 1.381(8) . ?
C31 C32 1.394(8) . ?
C32 C33 1.407(8) . ?
C33 C34 1.379(9) . ?
C34 C35 1.377(9) . ?
C34 H7 0.9500 . ?
C35 C36 1.392(8) . ?
C35 H8 0.9500 . ?
C37 C38 1.519(12) . ?
C38 C108 1.460(15) . ?
C38 C107 1.486(12) . ?
C38 C109 1.577(18) . ?
C47 C48 1.507(11) . ?
C48 C111 1.471(12) . ?
C48 C110 1.485(12) . ?
C48 C112 1.532(15) . ?
C51 C52 1.597(16) . ?
C51 H45 0.9900 . ?
C51 H46 0.9900 . ?
C52 H47 0.9800 . ?
C52 H48 0.9800 . ?
C52 H49 0.9800 . ?
C53 C54 1.550(16) . ?
C53 H50 0.9900 . ?
C53 H51 0.9900 . ?
C54 H52 0.9800 . ?
C54 H53 0.9800 . ?
C54 H54 0.9800 . ?
C55 C56 1.564(17) . ?
C55 H55 0.9900 . ?
C55 H56 0.9900 . ?
C56 H57 0.9800 . ?
C56 H58 0.9800 . ?
C56 H59 0.9800 . ?
C57 C58 1.562(16) . ?
C57 H60 0.9900 . ?
C57 H61 0.9900 . ?
C58 H62 0.9800 . ?
C58 H63 0.9800 . ?
C58 H64 0.9800 . ?
C51B C52B 1.564(15) . ?
C51B H45B 0.9900 . ?
C51B H46B 0.9900 . ?
C52B H47B 0.9800 . ?
C52B H48B 0.9800 . ?
C52B H49B 0.9800 . ?
C53B C54B 1.586(17) . ?
C53B H50B 0.9900 . ?
C53B H51B 0.9900 . ?
C54B H52B 0.9800 . ?
C54B H53B 0.9800 . ?
C54B H54B 0.9800 . ?
C55B C56B 1.578(18) . ?
C55B H55B 0.9900 . ?
C55B H56B 0.9900 . ?
C56B H57B 0.9800 . ?
C56B H58B 0.9800 . ?
C56B H59B 0.9800 . ?
C57B C58B 1.33(3) . ?
C57B H60B 0.9900 . ?
C57B H61B 0.9900 . ?
C58B H62B 0.9800 . ?
C58B H63B 0.9800 . ?
C58B H64B 0.9800 . ?
C61 C62 1.504(16) . ?
C61 H65 0.9900 . ?
C61 H66 0.9900 . ?
C62 H67 0.9800 . ?
C62 H68 0.9800 . ?
C62 H69 0.9800 . ?
C63 C64 1.484(15) . ?
C63 H70 0.9900 . ?
C63 H71 0.9900 . ?
C64 H72 0.9800 . ?
C64 H73 0.9800 . ?
C64 H74 0.9800 . ?
C65 C66 1.538(15) . ?
C65 H75 0.9900 . ?
C65 H76 0.9900 . ?
C66 H77 0.9800 . ?
C66 H78 0.9800 . ?
C66 H79 0.9800 . ?
C67 C68 1.466(16) . ?
C67 H80 0.9900 . ?
C67 H81 0.9900 . ?
C68 H82 0.9800 . ?
C68 H83 0.9800 . ?
C68 H84 0.9800 . ?
C61B C62B 1.479(17) . ?
C61B H65B 0.9900 . ?
C61B H66B 0.9900 . ?
C62B H67B 0.9800 . ?
C62B H68B 0.9800 . ?
C62B H69B 0.9800 . ?
C63B C64B 1.492(17) . ?
C63B H70B 0.9900 . ?
C63B H71B 0.9900 . ?
C64B H72B 0.9800 . ?
C64B H73B 0.9800 . ?
C64B H74B 0.9800 . ?
C65B C66B 1.490(15) . ?
C65B H75B 0.9900 . ?
C65B H76B 0.9900 . ?
C66B H77B 0.9800 . ?
C66B H78B 0.9800 . ?
C66B H79B 0.9800 . ?
C67B C68B 1.67(3) . ?
C67B H80B 0.9900 . ?
C67B H81B 0.9900 . ?
C68B H82B 0.9800 . ?
C68B H83B 0.9800 . ?
C68B H84B 0.9800 . ?
N7 C71 1.136(18) . ?
N7 C71 1.136(18) 2_756 ?
C71 C72 1.412(18) . ?
C72 H85 0.9800 . ?
C72 H86 0.9800 . ?
C72 H87 0.9800 . ?
N8 C81 1.131(17) . ?
C81 C82 1.364(17) . ?
C82 H88 0.9800 . ?
C82 H89 0.9800 . ?
C82 H90 0.9800 . ?
N8B C81B 1.142(18) . ?
N8B N8B 1.67(5) 7_656 ?
C81B C82B 1.462(17) . ?
C82B H88B 0.9800 . ?
C82B H89B 0.9800 . ?
C82B H90B 0.9800 . ?
N9 C91 1.160(18) . ?
C91 C92 1.422(17) . ?
C92 H91 0.9800 . ?
C92 H92 0.9800 . ?
C92 H93 0.9800 . ?
N9B C91B 1.107(14) . ?
C91B C92B 1.468(16) . ?
C92B H91B 0.9800 . ?
C92B H92B 0.9800 . ?
C92B H93B 0.9800 . ?
C101 H9 0.9800 . ?
C101 H10 0.9800 . ?
C101 H11 0.9800 . ?
C102 H12 0.9800 . ?
C102 H13 0.9800 . ?
C102 H14 0.9800 . ?
C103 H15 0.9800 . ?
C103 H16 0.9800 . ?
C103 H17 0.9800 . ?
C104 H18 0.9800 . ?
C104 H19 0.9800 . ?
C104 H20 0.9800 . ?
C105 H21 0.9800 . ?
C105 H22 0.9800 . ?
C105 H23 0.9800 . ?
C106 H24 0.9800 . ?
C106 H25 0.9800 . ?
C106 H26 0.9800 . ?
C107 H27 0.9800 . ?
C107 H28 0.9800 . ?
C107 H29 0.9800 . ?
C108 H30 0.9800 . ?
C108 H31 0.9800 . ?
C108 H32 0.9800 . ?
C109 H33 0.9800 . ?
C109 H34 0.9800 . ?
C109 H35 0.9800 . ?
C110 H36 0.9800 . ?
C110 H37 0.9800 . ?
C110 H38 0.9800 . ?
C111 H39 0.9800 . ?
C111 H40 0.9800 . ?
C111 H41 0.9800 . ?
C112 H42 0.9800 . ?
C112 H43 0.9800 . ?
C112 H44 0.9800 . ?

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
O5 W1 S1 107.58(16) . . ?
O5 W1 S3 107.97(16) . . ?
S1 W1 S3 144.45(6) . . ?
O5 W1 S4 107.59(15) . . ?
S1 W1 S4 85.88(5) . . ?
S3 W1 S4 83.55(6) . . ?
O5 W1 S2 107.79(15) . . ?
S1 W1 S2 83.36(5) . . ?
S3 W1 S2 85.92(5) . . ?
S4 W1 S2 144.62(6) . . ?
C11 S1 W1 107.3(2) . . ?
C12 S2 W1 107.0(2) . . ?
C31 S3 W1 107.5(2) . . ?
C32 S4 W1 107.5(2) . . ?
C17 N1 C16 128.2(5) . . ?
C17 N1 H1 115.9 . . ?
C16 N1 H1 115.9 . . ?
C27 N2 C13 129.7(6) . . ?
C27 N2 H2 115.2 . . ?
C13 N2 H2 115.2 . . ?
C37 N3 C36 130.5(6) . . ?
C37 N3 H3 114.7 . . ?
C36 N3 H3 114.7 . . ?
C47 N4 C33 128.3(6) . . ?
C47 N4 H4 115.8 . . ?
C33 N4 H4 115.8 . . ?
C53B N5 C51B 109.2(12) . . ?
C53B N5 C55B 119.8(15) . . ?
C51B N5 C55B 110.9(15) . . ?
C51 N5 C57 113.7(12) . . ?
C51 N5 C53 109.8(10) . . ?
C57 N5 C53 112.0(11) . . ?
C51 N5 C55 115.2(12) . . ?
C57 N5 C55 98.5(9) . . ?
C53 N5 C55 107.1(10) . . ?
C53B N5 C57B 111.8(14) . . ?
C51B N5 C57B 104.3(14) . . ?
C55B N5 C57B 99.5(14) . . ?
C67B N6 C65B 114.3(12) . . ?
C65 N6 C67 114.3(10) . . ?
C67B N6 C61B 115.7(14) . . ?
C65B N6 C61B 109.2(14) . . ?
C67B N6 C63B 117.6(14) . . ?
C65B N6 C63B 104.4(15) . . ?
C61B N6 C63B 93.4(13) . . ?
C65 N6 C61 111.8(11) . . ?
C67 N6 C61 107.9(10) . . ?
C65 N6 C63 114.5(12) . . ?
C67 N6 C63 108.0(10) . . ?
C61 N6 C63 99.2(9) . . ?
C12 C11 C16 119.4(5) . . ?
C12 C11 S1 120.0(4) . . ?
C16 C11 S1 120.6(5) . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 S2 119.6(4) . . ?
C13 C12 S2 120.2(5) . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 N2 122.9(5) . . ?
C12 C13 N2 117.2(5) . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H5 119.7 . . ?
C15 C14 H5 119.7 . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H6 120.3 . . ?
C14 C15 H6 120.3 . . ?
C15 C16 C11 120.7(6) . . ?
C15 C16 N1 122.1(5) . . ?
C11 C16 N1 117.1(5) . . ?
O1 C17 N1 122.2(7) . . ?
O1 C17 C18 121.7(7) . . ?
N1 C17 C18 116.1(6) . . ?
C101 C18 C102 115.1(10) . . ?
C101 C18 C17 114.4(7) . . ?
C102 C18 C17 109.9(7) . . ?
C101 C18 C103 106.3(9) . . ?
C102 C18 C103 102.9(11) . . ?
C17 C18 C103 107.2(9) . . ?
O2 C27 N2 122.0(8) . . ?
O2 C27 C28 119.6(7) . . ?
N2 C27 C28 118.4(7) . . ?
C104 C28 C105 118.2(11) . . ?
C104 C28 C27 114.6(7) . . ?
C105 C28 C27 107.5(9) . . ?
C104 C28 C106 105.8(10) . . ?
C105 C28 C106 104.0(9) . . ?
C27 C28 C106 105.4(9) . . ?
C36 C31 C32 120.7(5) . . ?
C36 C31 S3 120.5(5) . . ?
C32 C31 S3 118.8(4) . . ?
C31 C32 C33 119.0(6) . . ?
C31 C32 S4 120.6(4) . . ?
C33 C32 S4 120.4(5) . . ?
C34 C33 C32 119.5(6) . . ?
C34 C33 N4 123.1(5) . . ?
C32 C33 N4 117.4(6) . . ?
C35 C34 C33 121.2(6) . . ?
C35 C34 H7 119.4 . . ?
C33 C34 H7 119.4 . . ?
C34 C35 C36 119.7(6) . . ?
C34 C35 H8 120.1 . . ?
C36 C35 H8 120.1 . . ?
C31 C36 C35 119.8(6) . . ?
C31 C36 N3 117.7(5) . . ?
C35 C36 N3 122.5(6) . . ?
O3 C37 N3 122.0(7) . . ?
O3 C37 C38 120.2(7) . . ?
N3 C37 C38 117.7(6) . . ?
C108 C38 C107 114.2(11) . . ?
C108 C38 C37 109.6(9) . . ?
C107 C38 C37 114.9(7) . . ?
C108 C38 C109 107.3(12) . . ?
C107 C38 C109 105.5(10) . . ?
C37 C38 C109 104.4(9) . . ?
O4 C47 N4 121.0(8) . . ?
O4 C47 C48 121.9(7) . . ?
N4 C47 C48 117.1(7) . . ?
C111 C48 C110 111.2(10) . . ?
C111 C48 C47 109.4(8) . . ?
C110 C48 C47 112.3(7) . . ?
C111 C48 C112 108.6(10) . . ?
C110 C48 C112 107.6(10) . . ?
C47 C48 C112 107.6(9) . . ?
N5 C51 C52 111.4(14) . . ?
N5 C51 H45 109.4 . . ?
C52 C51 H45 109.4 . . ?
N5 C51 H46 109.4 . . ?
C52 C51 H46 109.4 . . ?
H45 C51 H46 108.0 . . ?
C51 C52 H47 109.5 . . ?
C51 C52 H48 109.5 . . ?
H47 C52 H48 109.5 . . ?
C51 C52 H49 109.5 . . ?
H47 C52 H49 109.5 . . ?
H48 C52 H49 109.5 . . ?
N5 C53 C54 115.5(13) . . ?
N5 C53 H50 108.4 . . ?
C54 C53 H50 108.4 . . ?
N5 C53 H51 108.4 . . ?
C54 C53 H51 108.4 . . ?
H50 C53 H51 107.5 . . ?
C53 C54 H52 109.5 . . ?
C53 C54 H53 109.5 . . ?
H52 C54 H53 109.5 . . ?
C53 C54 H54 109.5 . . ?
H52 C54 H54 109.5 . . ?
H53 C54 H54 109.5 . . ?
N5 C55 C56 120.0(18) . . ?
N5 C55 H55 107.3 . . ?
C56 C55 H55 107.3 . . ?
N5 C55 H56 107.3 . . ?
C56 C55 H56 107.3 . . ?
H55 C55 H56 106.9 . . ?
C55 C56 H57 109.5 . . ?
C55 C56 H58 109.5 . . ?
H57 C56 H58 109.5 . . ?
C55 C56 H59 109.5 . . ?
H57 C56 H59 109.5 . . ?
H58 C56 H59 109.5 . . ?
N5 C57 C58 113.7(12) . . ?
N5 C57 H60 108.8 . . ?
C58 C57 H60 108.8 . . ?
N5 C57 H61 108.8 . . ?
C58 C57 H61 108.8 . . ?
H60 C57 H61 107.7 . . ?
C57 C58 H62 109.5 . . ?
C57 C58 H63 109.5 . . ?
H62 C58 H63 109.5 . . ?
C57 C58 H64 109.5 . . ?
H62 C58 H64 109.5 . . ?
H63 C58 H64 109.5 . . ?
N5 C51B C52B 115.3(15) . . ?
N5 C51B H45B 108.4 . . ?
C52B C51B H45B 108.4 . . ?
N5 C51B H46B 108.4 . . ?
C52B C51B H46B 108.4 . . ?
H45B C51B H46B 107.5 . . ?
C51B C52B H47B 109.5 . . ?
C51B C52B H48B 109.5 . . ?
H47B C52B H48B 109.5 . . ?
C51B C52B H49B 109.5 . . ?
H47B C52B H49B 109.5 . . ?
H48B C52B H49B 109.5 . . ?
N5 C53B C54B 104.2(16) . . ?
N5 C53B H50B 110.9 . . ?
C54B C53B H50B 110.9 . . ?
N5 C53B H51B 110.9 . . ?
C54B C53B H51B 110.9 . . ?
H50B C53B H51B 108.9 . . ?
C53B C54B H52B 109.5 . . ?
C53B C54B H53B 109.5 . . ?
H52B C54B H53B 109.5 . . ?
C53B C54B H54B 109.5 . . ?
H52B C54B H54B 109.5 . . ?
H53B C54B H54B 109.5 . . ?
N5 C55B C56B 101(2) . . ?
N5 C55B H55B 111.6 . . ?
C56B C55B H55B 111.6 . . ?
N5 C55B H56B 111.6 . . ?
C56B C55B H56B 111.6 . . ?
H55B C55B H56B 109.4 . . ?
C55B C56B H57B 109.5 . . ?
C55B C56B H58B 109.5 . . ?
H57B C56B H58B 109.5 . . ?
C55B C56B H59B 109.5 . . ?
H57B C56B H59B 109.5 . . ?
H58B C56B H59B 109.5 . . ?
C58B C57B N5 121(2) . . ?
C58B C57B H60B 107.2 . . ?
N5 C57B H60B 107.2 . . ?
C58B C57B H61B 107.2 . . ?
N5 C57B H61B 107.2 . . ?
H60B C57B H61B 106.8 . . ?
C57B C58B H62B 109.5 . . ?
C57B C58B H63B 109.5 . . ?
H62B C58B H63B 109.5 . . ?
C57B C58B H64B 109.5 . . ?
H62B C58B H64B 109.5 . . ?
H63B C58B H64B 109.5 . . ?
C62 C61 N6 113.8(14) . . ?
C62 C61 H65 108.8 . . ?
N6 C61 H65 108.8 . . ?
C62 C61 H66 108.8 . . ?
N6 C61 H66 108.8 . . ?
H65 C61 H66 107.7 . . ?
C61 C62 H67 109.5 . . ?
C61 C62 H68 109.5 . . ?
H67 C62 H68 109.5 . . ?
C61 C62 H69 109.5 . . ?
H67 C62 H69 109.5 . . ?
H68 C62 H69 109.5 . . ?
C64 C63 N6 118.6(15) . . ?
C64 C63 H70 107.7 . . ?
N6 C63 H70 107.7 . . ?
C64 C63 H71 107.7 . . ?
N6 C63 H71 107.7 . . ?
H70 C63 H71 107.1 . . ?
C63 C64 H72 109.5 . . ?
C63 C64 H73 109.5 . . ?
H72 C64 H73 109.5 . . ?
C63 C64 H74 109.5 . . ?
H72 C64 H74 109.5 . . ?
H73 C64 H74 109.5 . . ?
N6 C65 C66 113.9(15) . . ?
N6 C65 H75 108.8 . . ?
C66 C65 H75 108.8 . . ?
N6 C65 H76 108.8 . . ?
C66 C65 H76 108.8 . . ?
H75 C65 H76 107.7 . . ?
C65 C66 H77 109.5 . . ?
C65 C66 H78 109.5 . . ?
H77 C66 H78 109.5 . . ?
C65 C66 H79 109.5 . . ?
H77 C66 H79 109.5 . . ?
H78 C66 H79 109.5 . . ?
C68 C67 N6 112.9(12) . . ?
C68 C67 H80 109.0 . . ?
N6 C67 H80 109.0 . . ?
C68 C67 H81 109.0 . . ?
N6 C67 H81 109.0 . . ?
H80 C67 H81 107.8 . . ?
C67 C68 H82 109.5 . . ?
C67 C68 H83 109.5 . . ?
H82 C68 H83 109.5 . . ?
C67 C68 H84 109.5 . . ?
H82 C68 H84 109.5 . . ?
H83 C68 H84 109.5 . . ?
C62B C61B N6 108.8(18) . . ?
C62B C61B H65B 109.9 . . ?
N6 C61B H65B 109.9 . . ?
C62B C61B H66B 109.9 . . ?
N6 C61B H66B 109.9 . . ?
H65B C61B H66B 108.3 . . ?
C61B C62B H67B 109.5 . . ?
C61B C62B H68B 109.5 . . ?
H67B C62B H68B 109.5 . . ?
C61B C62B H69B 109.5 . . ?
H67B C62B H69B 109.5 . . ?
H68B C62B H69B 109.5 . . ?
C64B C63B N6 109(2) . . ?
C64B C63B H70B 109.9 . . ?
N6 C63B H70B 109.9 . . ?
C64B C63B H71B 109.9 . . ?
N6 C63B H71B 109.9 . . ?
H70B C63B H71B 108.3 . . ?
C63B C64B H72B 109.5 . . ?
C63B C64B H73B 109.5 . . ?
H72B C64B H73B 109.5 . . ?
C63B C64B H74B 109.5 . . ?
H72B C64B H74B 109.5 . . ?
H73B C64B H74B 109.5 . . ?
C66B C65B N6 118.2(16) . . ?
C66B C65B H75B 107.8 . . ?
N6 C65B H75B 107.8 . . ?
C66B C65B H76B 107.8 . . ?
N6 C65B H76B 107.8 . . ?
H75B C65B H76B 107.1 . . ?
C65B C66B H77B 109.5 . . ?
C65B C66B H78B 109.5 . . ?
H77B C66B H78B 109.5 . . ?
C65B C66B H79B 109.5 . . ?
H77B C66B H79B 109.5 . . ?
H78B C66B H79B 109.5 . . ?
N6 C67B C68B 112.4(14) . . ?
N6 C67B H80B 109.1 . . ?
C68B C67B H80B 109.1 . . ?
N6 C67B H81B 109.1 . . ?
C68B C67B H81B 109.1 . . ?
H80B C67B H81B 107.9 . . ?
C67B C68B H82B 109.5 . . ?
C67B C68B H83B 109.5 . . ?
H82B C68B H83B 109.5 . . ?
C67B C68B H84B 109.5 . . ?
H82B C68B H84B 109.5 . . ?
H83B C68B H84B 109.5 . . ?
C71 N7 C71 71(4) . 2_756 ?
N7 C71 C72 171(4) . . ?
C71 C72 H85 109.5 . . ?
C71 C72 H86 109.5 . . ?
H85 C72 H86 109.5 . . ?
C71 C72 H87 109.5 . . ?
H85 C72 H87 109.5 . . ?
H86 C72 H87 109.5 . . ?
N8 C81 C82 167(3) . . ?
C81 C82 H88 109.5 . . ?
C81 C82 H89 109.5 . . ?
H88 C82 H89 109.5 . . ?
C81 C82 H90 109.5 . . ?
H88 C82 H90 109.5 . . ?
H89 C82 H90 109.5 . . ?
C81B N8B N8B 136(4) . 7_656 ?
N8B C81B C82B 156(3) . . ?
C81B C82B H88B 109.5 . . ?
C81B C82B H89B 109.5 . . ?
H88B C82B H89B 109.5 . . ?
C81B C82B H90B 109.5 . . ?
H88B C82B H90B 109.5 . . ?
H89B C82B H90B 109.5 . . ?
N9 C91 C92 159(4) . . ?
C91 C92 H91 109.5 . . ?
C91 C92 H92 109.5 . . ?
H91 C92 H92 109.5 . . ?
C91 C92 H93 109.5 . . ?
H91 C92 H93 109.5 . . ?
H92 C92 H93 109.5 . . ?
N9B C91B C92B 168.5(18) . . ?
C91B C92B H91B 109.5 . . ?
C91B C92B H92B 109.5 . . ?
H91B C92B H92B 109.5 . . ?
C91B C92B H93B 109.5 . . ?
H91B C92B H93B 109.5 . . ?
H92B C92B H93B 109.5 . . ?
C18 C101 H9 109.5 . . ?
C18 C101 H10 109.5 . . ?
H9 C101 H10 109.5 . . ?
C18 C101 H11 109.5 . . ?
H9 C101 H11 109.5 . . ?
H10 C101 H11 109.5 . . ?
C18 C102 H12 109.5 . . ?
C18 C102 H13 109.5 . . ?
H12 C102 H13 109.5 . . ?
C18 C102 H14 109.5 . . ?
H12 C102 H14 109.5 . . ?
H13 C102 H14 109.5 . . ?
C18 C103 H15 109.5 . . ?
C18 C103 H16 109.5 . . ?
H15 C103 H16 109.5 . . ?
C18 C103 H17 109.5 . . ?
H15 C103 H17 109.5 . . ?
H16 C103 H17 109.5 . . ?
C28 C104 H18 109.5 . . ?
C28 C104 H19 109.5 . . ?
H18 C104 H19 109.5 . . ?
C28 C104 H20 109.5 . . ?
H18 C104 H20 109.5 . . ?
H19 C104 H20 109.5 . . ?
C28 C105 H21 109.5 . . ?
C28 C105 H22 109.5 . . ?
H21 C105 H22 109.5 . . ?
C28 C105 H23 109.5 . . ?
H21 C105 H23 109.5 . . ?
H22 C105 H23 109.5 . . ?
C28 C106 H24 109.5 . . ?
C28 C106 H25 109.5 . . ?
H24 C106 H25 109.5 . . ?
C28 C106 H26 109.5 . . ?
H24 C106 H26 109.5 . . ?
H25 C106 H26 109.5 . . ?
C38 C107 H27 109.5 . . ?
C38 C107 H28 109.5 . . ?
H27 C107 H28 109.5 . . ?
C38 C107 H29 109.5 . . ?
H27 C107 H29 109.5 . . ?
H28 C107 H29 109.5 . . ?
C38 C108 H30 109.5 . . ?
C38 C108 H31 109.5 . . ?
H30 C108 H31 109.5 . . ?
C38 C108 H32 109.5 . . ?
H30 C108 H32 109.5 . . ?
H31 C108 H32 109.5 . . ?
C38 C109 H33 109.5 . . ?
C38 C109 H34 109.5 . . ?
H33 C109 H34 109.5 . . ?
C38 C109 H35 109.5 . . ?
H33 C109 H35 109.5 . . ?
H34 C109 H35 109.5 . . ?
C48 C110 H36 109.5 . . ?
C48 C110 H37 109.5 . . ?
H36 C110 H37 109.5 . . ?
C48 C110 H38 109.5 . . ?
H36 C110 H38 109.5 . . ?
H37 C110 H38 109.5 . . ?
C48 C111 H39 109.5 . . ?
C48 C111 H40 109.5 . . ?
H39 C111 H40 109.5 . . ?
C48 C111 H41 109.5 . . ?
H39 C111 H41 109.5 . . ?
H40 C111 H41 109.5 . . ?
C48 C112 H42 109.5 . . ?
C48 C112 H43 109.5 . . ?
H42 C112 H43 109.5 . . ?
C48 C112 H44 109.5 . . ?
H42 C112 H44 109.5 . . ?
H43 C112 H44 109.5 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 S1 C11 C12 12.9(5) . . . . ?
W1 S1 C11 C16 -166.3(5) . . . . ?
C16 C11 C12 C13 -0.1(9) . . . . ?
S1 C11 C12 C13 -179.3(5) . . . . ?
C16 C11 C12 S2 177.8(5) . . . . ?
S1 C11 C12 S2 -1.4(7) . . . . ?
W1 S2 C12 C11 -10.8(5) . . . . ?
W1 S2 C12 C13 167.0(4) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
S2 C12 C13 C14 -177.5(5) . . . . ?
C11 C12 C13 N2 -179.8(6) . . . . ?
S2 C12 C13 N2 2.3(8) . . . . ?
C27 N2 C13 C14 -21.5(12) . . . . ?
C27 N2 C13 C12 158.7(8) . . . . ?
C12 C13 C14 C15 -1.2(10) . . . . ?
N2 C13 C14 C15 179.0(6) . . . . ?
C13 C14 C15 C16 1.6(10) . . . . ?
C14 C15 C16 C11 -1.3(10) . . . . ?
C14 C15 C16 N1 -178.9(6) . . . . ?
C12 C11 C16 C15 0.5(10) . . . . ?
S1 C11 C16 C15 179.7(5) . . . . ?
C12 C11 C16 N1 178.3(6) . . . . ?
S1 C11 C16 N1 -2.5(8) . . . . ?
C17 N1 C16 C15 -33.3(11) . . . . ?
C17 N1 C16 C11 149.0(7) . . . . ?
C16 N1 C17 O1 5.1(14) . . . . ?
C16 N1 C17 C18 -175.3(7) . . . . ?
O1 C17 C18 C101 -141.7(11) . . . . ?
N1 C17 C18 C101 38.7(13) . . . . ?
O1 C17 C18 C102 -10.4(15) . . . . ?
N1 C17 C18 C102 170.0(11) . . . . ?
O1 C17 C18 C103 100.8(12) . . . . ?
N1 C17 C18 C103 -78.9(10) . . . . ?
C13 N2 C27 O2 -0.1(18) . . . . ?
C13 N2 C27 C28 -177.8(8) . . . . ?
O2 C27 C28 C104 -172.4(13) . . . . ?
N2 C27 C28 C104 5.4(16) . . . . ?
O2 C27 C28 C105 54.0(17) . . . . ?
N2 C27 C28 C105 -128.2(11) . . . . ?
O2 C27 C28 C106 -56.5(15) . . . . ?
N2 C27 C28 C106 121.3(10) . . . . ?
W1 S3 C31 C36 -171.4(4) . . . . ?
W1 S3 C31 C32 9.6(5) . . . . ?
C36 C31 C32 C33 1.5(9) . . . . ?
S3 C31 C32 C33 -179.6(5) . . . . ?
C36 C31 C32 S4 -177.7(5) . . . . ?
S3 C31 C32 S4 1.3(7) . . . . ?
W1 S4 C32 C31 -11.5(5) . . . . ?
W1 S4 C32 C33 169.4(4) . . . . ?
C31 C32 C33 C34 -1.9(9) . . . . ?
S4 C32 C33 C34 177.2(5) . . . . ?
C31 C32 C33 N4 178.8(6) . . . . ?
S4 C32 C33 N4 -2.0(8) . . . . ?
C47 N4 C33 C34 30.2(11) . . . . ?
C47 N4 C33 C32 -150.6(7) . . . . ?
C32 C33 C34 C35 0.4(10) . . . . ?
N4 C33 C34 C35 179.6(6) . . . . ?
C33 C34 C35 C36 1.5(10) . . . . ?
C32 C31 C36 C35 0.5(9) . . . . ?
S3 C31 C36 C35 -178.5(5) . . . . ?
C32 C31 C36 N3 179.8(6) . . . . ?
S3 C31 C36 N3 0.9(8) . . . . ?
C34 C35 C36 C31 -2.0(10) . . . . ?
C34 C35 C36 N3 178.7(6) . . . . ?
C37 N3 C36 C31 -171.8(7) . . . . ?
C37 N3 C36 C35 7.5(11) . . . . ?
C36 N3 C37 O3 -0.9(14) . . . . ?
C36 N3 C37 C38 178.8(8) . . . . ?
O3 C37 C38 C108 -43.9(16) . . . . ?
N3 C37 C38 C108 136.4(12) . . . . ?
O3 C37 C38 C107 -174.1(11) . . . . ?
N3 C37 C38 C107 6.2(14) . . . . ?
O3 C37 C38 C109 70.8(13) . . . . ?
N3 C37 C38 C109 -108.9(10) . . . . ?
C33 N4 C47 O4 -3.5(13) . . . . ?
C33 N4 C47 C48 177.8(7) . . . . ?
O4 C47 C48 C111 20.6(14) . . . . ?
N4 C47 C48 C111 -160.7(10) . . . . ?
O4 C47 C48 C110 144.6(11) . . . . ?
N4 C47 C48 C110 -36.7(12) . . . . ?
O4 C47 C48 C112 -97.2(12) . . . . ?
N4 C47 C48 C112 81.5(10) . . . . ?
C57 N5 C51 C52 -39(2) . . . . ?
C53 N5 C51 C52 -165.8(15) . . . . ?
C55 N5 C51 C52 73.2(19) . . . . ?
C51 N5 C53 C54 -172.9(16) . . . . ?
C57 N5 C53 C54 59.8(17) . . . . ?
C55 N5 C53 C54 -47.1(18) . . . . ?
C51 N5 C55 C56 72(2) . . . . ?
C57 N5 C55 C56 -167(2) . . . . ?
C53 N5 C55 C56 -51(2) . . . . ?
C51 N5 C57 C58 -68.0(19) . . . . ?
C53 N5 C57 C58 57.1(18) . . . . ?
C55 N5 C57 C58 169.5(16) . . . . ?
C53B N5 C51B C52B -163.6(19) . . . . ?
C55B N5 C51B C52B -30(2) . . . . ?
C57B N5 C51B C52B 77(2) . . . . ?
C51B N5 C53B C54B -177.1(19) . . . . ?
C55B N5 C53B C54B 54(2) . . . . ?
C57B N5 C53B C54B -62(2) . . . . ?
C53B N5 C55B C56B 64(3) . . . . ?
C51B N5 C55B C56B -65(3) . . . . ?
C57B N5 C55B C56B -174(3) . . . . ?
C53B N5 C57B C58B -64(3) . . . . ?
C51B N5 C57B C58B 54(3) . . . . ?
C55B N5 C57B C58B 168(3) . . . . ?
C65 N6 C61 C62 73(2) . . . . ?
C67 N6 C61 C62 -54(2) . . . . ?
C63 N6 C61 C62 -166.2(18) . . . . ?
C65 N6 C63 C64 -68(2) . . . . ?
C67 N6 C63 C64 60.7(19) . . . . ?
C61 N6 C63 C64 173.0(17) . . . . ?
C67 N6 C65 C66 164.6(15) . . . . ?
C61 N6 C65 C66 42(2) . . . . ?
C63 N6 C65 C66 -70.0(19) . . . . ?
C65 N6 C67 C68 166.5(17) . . . . ?
C61 N6 C67 C68 -68.5(17) . . . . ?
C63 N6 C67 C68 37.8(18) . . . . ?
C67B N6 C61B C62B 59(2) . . . . ?
C65B N6 C61B C62B -72(2) . . . . ?
C63B N6 C61B C62B -178(2) . . . . ?
C67B N6 C63B C64B -54(3) . . . . ?
C65B N6 C63B C64B 74(2) . . . . ?
C61B N6 C63B C64B -176(2) . . . . ?
C67B N6 C65B C66B 163.4(19) . . . . ?
C61B N6 C65B C66B -65(2) . . . . ?
C63B N6 C65B C66B 34(2) . . . . ?
C65B N6 C67B C68B 175.9(16) . . . . ?
C61B N6 C67B C68B 48(2) . . . . ?
C63B N6 C67B C68B -61(2) . . . . ?
N8B N8B C81B C82B -80(10) 7_656 . . . ?

_refine_diff_density_max         1.252
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.098

_chemical_properties_physical    ', Air-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_3-Mo
_database_code_depnum_ccdc_archive 'CCDC 1482893'
_audit_update_record             
;
2016-08-27 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;
_audit_creation_date             2016-08-27
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
(NEt4)2[MoO{S2C6H2(NHCO-t-Bu)2}2]-5/2(CH3CN)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H91.5 Mo N8.5 O5 S4'
_chemical_formula_sum            'C53 H91.50 Mo N8.50 O5 S4'
_chemical_formula_weight         1152.02

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'
Mo Mo -1.6832 0.6857 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.769(6)
_cell_length_b                   16.624(3)
_cell_length_c                   26.525(4)
_cell_angle_alpha                90
_cell_angle_beta                 127.696(5)
_cell_angle_gamma                90
_cell_volume                     12829(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    200
_cell_measurement_reflns_used    36110
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             4920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.382
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   none
_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   
;
 MicroMax-007HF microfocus rotating anode X-ray generator
;
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            48881
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11274
_reflns_number_gt                7920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID AUTO (Rigaku, 2006)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_refine_special_details          
;
The structure was highly disordered, especially, acetonitrile molecules as 
crystal solvents and ethyl groups of NEt4+ cations. These disordered moieties 
were refined using PART instruction. Each occupancy two sets of the disordered 
ethyl groups was refined and converged to about 0.5. Because the disordered 
acetonitrile molecules were found at the special position, the occupancy 
should be 0.5. Therefore, the occupancies of all disordered groups were fixed 
to 0.5. All ethyl groups were separated two parts but some disordered terminal 
methyl groups were much closed. Anisotropic refinements of such close atoms 
resulted unusual thermal parameters. For such atoms were refined using 
isotropic parameter and SIMU instruction of SHELXL.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²+15.7634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11274
_refine_ls_number_parameters     722
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1567
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.24986(2) 0.64551(2) 0.23454(2) 0.05223(14) Uani 1 1 d . . . . .
S1 S 0.31750(3) 0.57529(7) 0.26756(5) 0.0574(3) Uani 1 1 d . . . . .
S2 S 0.28009(4) 0.62795(7) 0.34298(5) 0.0591(3) Uani 1 1 d . . . . .
S3 S 0.17652(4) 0.62981(7) 0.21105(5) 0.0605(3) Uani 1 1 d . . . . .
S4 S 0.21435(4) 0.57778(7) 0.13584(5) 0.0603(3) Uani 1 1 d . . . . .
O1 O 0.48985(13) 0.5703(4) 0.41381(19) 0.132(2) Uani 1 1 d . . . . .
O2 O 0.3979(2) 0.5688(5) 0.5780(2) 0.223(4) Uani 1 1 d . . . . .
O3 O 0.00098(13) 0.5869(3) 0.07160(19) 0.1239(17) Uani 1 1 d . . . . .
O4 O 0.08319(16) 0.5658(4) -0.10012(18) 0.139(2) Uani 1 1 d . . . . .
O5 O 0.25625(10) 0.74290(17) 0.22333(14) 0.0685(8) Uani 1 1 d . . . . .
N1 N 0.41611(11) 0.5326(2) 0.34944(16) 0.0671(10) Uani 1 1 d . . . . .
H1 H 0.3953 0.5086 0.3130 0.080 Uiso 1 1 calc R U . . .
N2 N 0.34960(12) 0.6231(2) 0.48320(16) 0.0631(9) Uani 1 1 d . . . . .
H2 H 0.3242 0.6518 0.4599 0.076 Uiso 1 1 calc R U . . .
N3 N 0.07555(12) 0.6203(2) 0.13521(17) 0.0663(10) Uani 1 1 d . . . . .
H3 H 0.0969 0.6425 0.1723 0.080 Uiso 1 1 calc R U . . .
N4 N 0.14213(13) 0.5349(2) 0.00066(16) 0.0681(10) Uani 1 1 d . . . . .
H4 H 0.1703 0.5155 0.0247 0.082 Uiso 1 1 calc R U . . .
N5 N 0.13270(16) 0.8307(2) 0.0336(2) 0.0853(12) Uani 1 1 d D . . . .
N6 N 0.10251(17) 0.3318(3) 0.1256(2) 0.0945(14) Uani 1 1 d D . . . .
C11 C 0.35502(13) 0.5770(2) 0.35174(18) 0.0521(9) Uani 1 1 d . . . . .
C12 C 0.33830(13) 0.5993(2) 0.38480(18) 0.0550(10) Uani 1 1 d . . . . .
C13 C 0.36833(14) 0.6006(3) 0.45200(18) 0.0555(10) Uani 1 1 d . . . . .
C14 C 0.41415(14) 0.5811(3) 0.48461(19) 0.0629(11) Uani 1 1 d . . . . .
H5 H 0.4344 0.5834 0.5298 0.076 Uiso 1 1 calc R U . . .
C15 C 0.43083(14) 0.5581(3) 0.45187(19) 0.0651(11) Uani 1 1 d . . . . .
H6 H 0.4622 0.5438 0.4746 0.078 Uiso 1 1 calc R U . . .
C16 C 0.40126(14) 0.5561(3) 0.38541(19) 0.0575(10) Uani 1 1 d . . . . .
C17 C 0.45720(16) 0.5418(4) 0.3632(2) 0.0803(15) Uani 1 1 d . . . . .
C18 C 0.46164(17) 0.5147(5) 0.3120(2) 0.100(2) Uani 1 1 d . . . . .
C27 C 0.3642(2) 0.6078(5) 0.5421(2) 0.105(2) Uani 1 1 d . . . . .
C28 C 0.3364(2) 0.6371(4) 0.5631(3) 0.101(2) Uani 1 1 d . . . . .
C31 C 0.13780(13) 0.5997(2) 0.12971(18) 0.0547(10) Uani 1 1 d . . . . .
C32 C 0.15467(13) 0.5780(2) 0.09690(18) 0.0557(10) Uani 1 1 d . . . . .
C33 C 0.12399(15) 0.5545(2) 0.03267(18) 0.0594(11) Uani 1 1 d . . . . .
C34 C 0.07729(15) 0.5514(3) 0.00295(19) 0.0663(12) Uani 1 1 d . . . . .
H7 H 0.0565 0.5353 -0.0404 0.080 Uiso 1 1 calc R U . . .
C35 C 0.06063(15) 0.5719(3) 0.0363(2) 0.0656(12) Uani 1 1 d . . . . .
H8 H 0.0286 0.5689 0.0156 0.079 Uiso 1 1 calc R U . . .
C36 C 0.09048(14) 0.5968(3) 0.09977(19) 0.0586(10) Uani 1 1 d . . . . .
C37 C 0.03410(17) 0.6147(4) 0.1219(2) 0.0860(16) Uani 1 1 d . . . . .
C38 C 0.0293(2) 0.6421(5) 0.1721(3) 0.107(2) Uani 1 1 d . . . . .
C47 C 0.12245(18) 0.5416(4) -0.0619(2) 0.0817(15) Uani 1 1 d . . . . .
C48 C 0.1508(2) 0.5182(4) -0.0828(2) 0.0918(17) Uani 1 1 d . . . . .
C51 C 0.1785(4) 0.8203(7) 0.0919(7) 0.138(6) Uani 0.5 1 d D U P A 1
H45 H 0.1994 0.8083 0.0813 0.166 Uiso 0.5 1 calc R U P A 1
H46 H 0.1787 0.7732 0.1149 0.166 Uiso 0.5 1 calc R U P A 1
C52 C 0.1976(5) 0.8956(8) 0.1377(6) 0.119(4) Uiso 0.5 1 d D U P A 1
H47 H 0.2288 0.8841 0.1762 0.142 Uiso 0.5 1 calc R U P A 1
H48 H 0.1984 0.9423 0.1159 0.142 Uiso 0.5 1 calc R U P A 1
H49 H 0.1776 0.9072 0.1496 0.142 Uiso 0.5 1 calc R U P A 1
C53 C 0.1124(4) 0.7522(6) -0.0007(5) 0.089(3) Uani 0.5 1 d D . P A 1
H50 H 0.1349 0.7250 -0.0038 0.107 Uiso 0.5 1 calc R U P A 1
H51 H 0.1079 0.7176 0.0255 0.107 Uiso 0.5 1 calc R U P A 1
C54 C 0.0675(6) 0.7579(10) -0.0663(8) 0.111(5) Uiso 0.5 1 d . U P A 1
H52 H 0.0572 0.7038 -0.0845 0.133 Uiso 0.5 1 calc R U P A 1
H53 H 0.0445 0.7831 -0.0639 0.133 Uiso 0.5 1 calc R U P A 1
H54 H 0.0715 0.7905 -0.0933 0.133 Uiso 0.5 1 calc R U P A 1
C55 C 0.1009(4) 0.8707(6) 0.0441(6) 0.092(3) Uani 0.5 1 d D . P A 1
H55 H 0.0718 0.8844 0.0021 0.111 Uiso 0.5 1 calc R U P A 1
H56 H 0.1151 0.9216 0.0675 0.111 Uiso 0.5 1 calc R U P A 1
C56 C 0.0897(5) 0.8202(10) 0.0808(8) 0.126(5) Uiso 0.5 1 d D U P A 1
H57 H 0.0690 0.8503 0.0855 0.151 Uiso 0.5 1 calc R U P A 1
H58 H 0.0747 0.7702 0.0575 0.151 Uiso 0.5 1 calc R U P A 1
H59 H 0.1181 0.8075 0.1230 0.151 Uiso 0.5 1 calc R U P A 1
C57 C 0.1279(5) 0.8909(7) -0.0153(6) 0.105(4) Uani 0.5 1 d D . P A 1
H60 H 0.0952 0.9065 -0.0459 0.126 Uiso 0.5 1 calc R U P A 1
H61 H 0.1455 0.9401 0.0080 0.126 Uiso 0.5 1 calc R U P A 1
C58 C 0.1441(9) 0.8607(15) -0.0531(12) 0.208(11) Uani 0.5 1 d D U P A 1
H62 H 0.1396 0.9030 -0.0822 0.249 Uiso 0.5 1 calc R U P A 1
H63 H 0.1768 0.8466 -0.0237 0.249 Uiso 0.5 1 calc R U P A 1
H64 H 0.1263 0.8130 -0.0778 0.249 Uiso 0.5 1 calc R U P A 1
C51B C 0.1588(4) 0.9067(6) 0.0637(6) 0.123(5) Uani 0.5 1 d D U P A 2
H45B H 0.1471 0.9329 0.0848 0.148 Uiso 0.5 1 calc R U P A 2
H46B H 0.1523 0.9433 0.0296 0.148 Uiso 0.5 1 calc R U P A 2
C52B C 0.2110(4) 0.8973(9) 0.1128(6) 0.110(4) Uiso 0.5 1 d D U P A 2
H47B H 0.2250 0.9502 0.1298 0.132 Uiso 0.5 1 calc R U P A 2
H48B H 0.2180 0.8625 0.1476 0.132 Uiso 0.5 1 calc R U P A 2
H49B H 0.2232 0.8730 0.0923 0.132 Uiso 0.5 1 calc R U P A 2
C53B C 0.0871(4) 0.8494(8) -0.0217(6) 0.114(4) Uani 0.5 1 d D . P A 2
H50B H 0.0884 0.8778 -0.0534 0.137 Uiso 0.5 1 calc R U P A 2
H51B H 0.0719 0.8851 -0.0098 0.137 Uiso 0.5 1 calc R U P A 2
C54B C 0.0580(7) 0.7659(13) -0.0524(10) 0.150(7) Uiso 0.5 1 d . U P A 2
H52B H 0.0267 0.7782 -0.0903 0.180 Uiso 0.5 1 calc R U P A 2
H53B H 0.0731 0.7311 -0.0643 0.180 Uiso 0.5 1 calc R U P A 2
H54B H 0.0566 0.7382 -0.0209 0.180 Uiso 0.5 1 calc R U P A 2
C55B C 0.1316(6) 0.7861(8) 0.0847(7) 0.128(5) Uani 0.5 1 d D . P A 2
H55B H 0.1133 0.7363 0.0653 0.154 Uiso 0.5 1 calc R U P A 2
H56B H 0.1634 0.7698 0.1203 0.154 Uiso 0.5 1 calc R U P A 2
C56B C 0.1126(7) 0.8328(11) 0.1112(9) 0.148(7) Uiso 0.5 1 d D U P A 2
H57B H 0.1134 0.8000 0.1426 0.178 Uiso 0.5 1 calc R U P A 2
H58B H 0.1311 0.8815 0.1319 0.178 Uiso 0.5 1 calc R U P A 2
H59B H 0.0808 0.8479 0.0767 0.178 Uiso 0.5 1 calc R U P A 2
C57B C 0.1602(7) 0.7716(8) 0.0261(11) 0.164(8) Uani 0.5 1 d D . P A 2
H60B H 0.1423 0.7217 0.0053 0.197 Uiso 0.5 1 calc R U P A 2
H61B H 0.1891 0.7576 0.0682 0.197 Uiso 0.5 1 calc R U P A 2
C58B C 0.1705(10) 0.814(2) -0.0158(14) 0.269(16) Uani 0.5 1 d D U P A 2
H62B H 0.1884 0.7776 -0.0222 0.323 Uiso 0.5 1 calc R U P A 2
H63B H 0.1415 0.8273 -0.0572 0.323 Uiso 0.5 1 calc R U P A 2
H64B H 0.1881 0.8630 0.0054 0.323 Uiso 0.5 1 calc R U P A 2
C61 C 0.1041(4) 0.3721(6) 0.0744(5) 0.089(3) Uani 0.5 1 d D . P B 1
H65 H 0.0725 0.3884 0.0382 0.107 Uiso 0.5 1 calc R U P B 1
H66 H 0.1229 0.4216 0.0927 0.107 Uiso 0.5 1 calc R U P B 1
C62 C 0.1236(6) 0.3190(10) 0.0490(8) 0.113(5) Uiso 0.5 1 d D U P B 1
H67 H 0.1234 0.3488 0.0170 0.135 Uiso 0.5 1 calc R U P B 1
H68 H 0.1553 0.3037 0.0843 0.135 Uiso 0.5 1 calc R U P B 1
H69 H 0.1048 0.2705 0.0296 0.135 Uiso 0.5 1 calc R U P B 1
C63 C 0.0684(4) 0.3929(7) 0.1224(6) 0.103(4) Uani 0.5 1 d D . P B 1
H70 H 0.0838 0.4459 0.1376 0.124 Uiso 0.5 1 calc R U P B 1
H71 H 0.0412 0.3992 0.0773 0.124 Uiso 0.5 1 calc R U P B 1
C64 C 0.0518(6) 0.3703(12) 0.1605(8) 0.156(7) Uani 0.5 1 d D . P B 1
H72 H 0.0309 0.4120 0.1554 0.187 Uiso 0.5 1 calc R U P B 1
H73 H 0.0355 0.3188 0.1452 0.187 Uiso 0.5 1 calc R U P B 1
H74 H 0.0782 0.3656 0.2057 0.187 Uiso 0.5 1 calc R U P B 1
C65 C 0.0763(3) 0.2540(6) 0.0978(6) 0.092(3) Uani 0.5 1 d D . P B 1
H75 H 0.0924 0.2209 0.0859 0.110 Uiso 0.5 1 calc R U P B 1
H76 H 0.0783 0.2248 0.1319 0.110 Uiso 0.5 1 calc R U P B 1
C66 C 0.0274(5) 0.2581(11) 0.0419(7) 0.129(6) Uiso 0.5 1 d D U P B 1
H77 H 0.0148 0.2036 0.0290 0.154 Uiso 0.5 1 calc R U P B 1
H78 H 0.0104 0.2887 0.0530 0.154 Uiso 0.5 1 calc R U P B 1
H79 H 0.0245 0.2849 0.0067 0.154 Uiso 0.5 1 calc R U P B 1
C67 C 0.1469(4) 0.3234(7) 0.1867(6) 0.142(7) Uani 0.5 1 d D . P B 1
H80 H 0.1630 0.2768 0.1853 0.170 Uiso 0.5 1 calc R U P B 1
H81 H 0.1426 0.3122 0.2194 0.170 Uiso 0.5 1 calc R U P B 1
C68 C 0.1777(4) 0.3999(8) 0.2068(7) 0.119(5) Uiso 0.5 1 d D U P B 1
H82 H 0.2073 0.3908 0.2486 0.143 Uiso 0.5 1 calc R U P B 1
H83 H 0.1827 0.4107 0.1752 0.143 Uiso 0.5 1 calc R U P B 1
H84 H 0.1623 0.4461 0.2094 0.143 Uiso 0.5 1 calc R U P B 1
C61B C 0.1334(5) 0.2880(8) 0.1130(7) 0.120(5) Uani 0.5 1 d D . P B 2
H65B H 0.1644 0.2790 0.1536 0.144 Uiso 0.5 1 calc R U P B 2
H66B H 0.1200 0.2352 0.0928 0.144 Uiso 0.5 1 calc R U P B 2
C62B C 0.1366(6) 0.3392(11) 0.0704(8) 0.124(6) Uiso 0.5 1 d D U P B 2
H67B H 0.1561 0.3127 0.0617 0.149 Uiso 0.5 1 calc R U P B 2
H68B H 0.1058 0.3475 0.0303 0.149 Uiso 0.5 1 calc R U P B 2
H69B H 0.1501 0.3912 0.0909 0.149 Uiso 0.5 1 calc R U P B 2
C63B C 0.1095(7) 0.2682(9) 0.1738(8) 0.149(7) Uani 0.5 1 d D . P B 2
H70B H 0.0992 0.2147 0.1532 0.179 Uiso 0.5 1 calc R U P B 2
H71B H 0.1425 0.2645 0.2108 0.179 Uiso 0.5 1 calc R U P B 2
C64B C 0.0814(9) 0.2941(14) 0.1957(11) 0.224(12) Uani 0.5 1 d D . P B 2
H72B H 0.0853 0.2547 0.2262 0.269 Uiso 0.5 1 calc R U P B 2
H73B H 0.0920 0.3470 0.2162 0.269 Uiso 0.5 1 calc R U P B 2
H74B H 0.0488 0.2973 0.1589 0.269 Uiso 0.5 1 calc R U P B 2
C65B C 0.0550(4) 0.3397(8) 0.0690(7) 0.128(5) Uani 0.5 1 d D . P B 2
H75B H 0.0534 0.3841 0.0428 0.154 Uiso 0.5 1 calc R U P B 2
H76B H 0.0362 0.3556 0.0826 0.154 Uiso 0.5 1 calc R U P B 2
C66B C 0.0325(5) 0.2620(8) 0.0254(6) 0.095(4) Uiso 0.5 1 d D U P B 2
H77B H 0.0007 0.2738 -0.0112 0.114 Uiso 0.5 1 calc R U P B 2
H78B H 0.0500 0.2464 0.0102 0.114 Uiso 0.5 1 calc R U P B 2
H79B H 0.0329 0.2178 0.0501 0.114 Uiso 0.5 1 calc R U P B 2
C67B C 0.1254(4) 0.4085(7) 0.1615(7) 0.141(6) Uani 0.5 1 d D . P B 2
H80B H 0.1332 0.4400 0.1376 0.169 Uiso 0.5 1 calc R U P B 2
H81B H 0.1028 0.4403 0.1619 0.169 Uiso 0.5 1 calc R U P B 2
C68B C 0.1675(4) 0.4000(8) 0.2281(6) 0.097(4) Uiso 0.5 1 d . U P B 2
H82B H 0.1794 0.4535 0.2468 0.116 Uiso 0.5 1 calc R U P B 2
H83B H 0.1603 0.3707 0.2530 0.116 Uiso 0.5 1 calc R U P B 2
H84B H 0.1908 0.3703 0.2287 0.116 Uiso 0.5 1 calc R U P B 2
N7 N 0.4365(10) 0.7443(19) 0.2064(18) 0.338(19) Uani 0.5 1 d D . P C 1
C71 C 0.4673(8) 0.7833(14) 0.2255(13) 0.176(9) Uani 0.5 1 d D . P C 1
C72 C 0.5000 0.8463(10) 0.2500 0.174(6) Uani 1 2 d DS T P C 1
H85 H 0.4886 0.8880 0.2174 0.209 Uiso 0.5 1 calc R U P C 1
H86 H 0.5291 0.8249 0.2618 0.209 Uiso 0.5 1 calc R U P C 1
H87 H 0.5049 0.8694 0.2877 0.209 Uiso 0.5 1 calc R U P C 1
N8 N 0.2551(8) 0.7488(16) 0.0365(10) 0.258(11) Uiso 0.5 1 d D . P D 1
C81 C 0.2793(6) 0.7195(11) 0.0838(9) 0.142(6) Uiso 0.5 1 d D . P D 1
C82 C 0.3029(5) 0.6598(8) 0.1313(6) 0.096(4) Uiso 0.5 1 d D U P D 1
H88 H 0.3254 0.6854 0.1727 0.115 Uiso 0.5 1 calc R U P D 1
H89 H 0.2809 0.6288 0.1327 0.115 Uiso 0.5 1 calc R U P D 1
H90 H 0.3189 0.6238 0.1214 0.115 Uiso 0.5 1 calc R U P D 1
N8B N 0.2984(6) 0.7104(11) 0.1363(8) 0.151(5) Uiso 0.5 1 d D U P E 2
C81B C 0.3362(7) 0.7173(13) 0.1593(10) 0.163(7) Uiso 0.5 1 d D . P E 2
C82B C 0.3804(8) 0.7434(15) 0.2012(11) 0.219(10) Uiso 0.5 1 d D . P E 2
H88B H 0.3982 0.7041 0.2358 0.262 Uiso 0.5 1 calc DR U P E 2
H89B H 0.3808 0.7954 0.2190 0.262 Uiso 0.5 1 calc R U P E 2
H90B H 0.3940 0.7493 0.1792 0.262 Uiso 0.5 1 calc R U P E 2
N9 N 0.2748 0.3538 0.1966 0.123 Uiso 0.5 1 d D U P F 2
C91 C 0.3124 0.3505 0.2216 0.189 Uiso 0.5 1 d D . P F 2
C92 C 0.3596 0.3602 0.2576 0.203 Uiso 0.5 1 d D . P F 2
H91 H 0.3710 0.3283 0.2390 0.244 Uiso 0.5 1 calc R U P F 2
H92 H 0.3667 0.4172 0.2580 0.244 Uiso 0.5 1 calc R U P F 2
H93 H 0.3743 0.3422 0.3014 0.244 Uiso 0.5 1 calc R U P F 2
N9B N 0.2288(4) 0.3637(6) 0.0818(5) 0.107(3) Uiso 0.5 1 d D . P F 2
C91B C 0.2519(4) 0.3557(6) 0.1340(5) 0.074(3) Uiso 0.5 1 d D . P F 2
C92B C 0.2819(7) 0.3492(14) 0.2024(8) 0.202(9) Uiso 0.5 1 d D U P F 2
H91B H 0.2740 0.2980 0.2119 0.242 Uiso 0.5 1 calc R U P F 2
H92B H 0.2739 0.3938 0.2182 0.242 Uiso 0.5 1 calc R U P F 2
H93B H 0.2647 0.3545 0.1562 0.242 Uiso 0.5 1 calc R U P F 2
C101 C 0.4214(2) 0.5335(6) 0.2469(3) 0.138(3) Uani 1 1 d . . . . .
H9 H 0.3936 0.5141 0.2402 0.165 Uiso 1 1 calc R U . . .
H10 H 0.4193 0.5918 0.2403 0.165 Uiso 1 1 calc DR U . . .
H11 H 0.4244 0.5071 0.2165 0.165 Uiso 1 1 calc R U . . .
C102 C 0.5059(2) 0.5394(8) 0.3300(4) 0.209(6) Uani 1 1 d . . . . .
H12 H 0.5301 0.5238 0.3743 0.250 Uiso 1 1 calc R U . . .
H13 H 0.5114 0.5132 0.3020 0.250 Uiso 1 1 calc R U . . .
H14 H 0.5063 0.5979 0.3258 0.250 Uiso 1 1 calc R U . . .
C103 C 0.4667(3) 0.4214(6) 0.3176(4) 0.191(5) Uani 1 1 d . . . . .
H15 H 0.4382 0.3974 0.3063 0.230 Uiso 1 1 calc R U . . .
H16 H 0.4726 0.4014 0.2885 0.230 Uiso 1 1 calc R U . . .
H17 H 0.4923 0.4067 0.3614 0.230 Uiso 1 1 calc R U . . .
C104 C 0.2923(3) 0.6749(6) 0.5122(4) 0.162(4) Uani 1 1 d . . . . .
H18 H 0.2748 0.6385 0.4755 0.194 Uiso 1 1 calc R U . . .
H19 H 0.2747 0.6858 0.5279 0.194 Uiso 1 1 calc R U . . .
H20 H 0.2982 0.7254 0.4992 0.194 Uiso 1 1 calc R U . . .
C105 C 0.3671(3) 0.6845(6) 0.6221(4) 0.180(4) Uani 1 1 d . . . . .
H21 H 0.3953 0.6538 0.6525 0.216 Uiso 1 1 calc R U . . .
H22 H 0.3750 0.7353 0.6122 0.216 Uiso 1 1 calc R U . . .
H23 H 0.3515 0.6957 0.6409 0.216 Uiso 1 1 calc R U . . .
C106 C 0.3242(3) 0.5594(6) 0.5838(4) 0.159(3) Uani 1 1 d . . . . .
H24 H 0.3526 0.5319 0.6178 0.190 Uiso 1 1 calc R U . . .
H25 H 0.3068 0.5745 0.5993 0.190 Uiso 1 1 calc R U . . .
H26 H 0.3055 0.5232 0.5472 0.190 Uiso 1 1 calc R U . . .
C107 C 0.0700(2) 0.6826(6) 0.2276(3) 0.141(3) Uani 1 1 d . . . . .
H27 H 0.0969 0.6476 0.2468 0.169 Uiso 1 1 calc R U . . .
H28 H 0.0754 0.7331 0.2139 0.169 Uiso 1 1 calc R U . . .
H29 H 0.0649 0.6943 0.2590 0.169 Uiso 1 1 calc R U . . .
C108 C -0.0128(3) 0.6900(9) 0.1401(4) 0.247(8) Uani 1 1 d . . . . .
H30 H -0.0385 0.6599 0.1037 0.296 Uiso 1 1 calc R U . . .
H31 H -0.0193 0.7018 0.1701 0.296 Uiso 1 1 calc R U . . .
H32 H -0.0088 0.7406 0.1250 0.296 Uiso 1 1 calc R U . . .
C109 C 0.0224(4) 0.5633(7) 0.1973(4) 0.195(5) Uani 1 1 d . . . . .
H33 H 0.0503 0.5304 0.2189 0.234 Uiso 1 1 calc R U . . .
H34 H 0.0163 0.5769 0.2274 0.234 Uiso 1 1 calc R U . . .
H35 H -0.0036 0.5330 0.1614 0.234 Uiso 1 1 calc R U . . .
C110 C 0.2009(2) 0.5383(6) -0.0344(4) 0.154(3) Uani 1 1 d . . . . .
H36 H 0.2127 0.5134 0.0065 0.184 Uiso 1 1 calc R U . . .
H37 H 0.2180 0.5177 -0.0490 0.184 Uiso 1 1 calc R U . . .
H38 H 0.2046 0.5968 -0.0292 0.184 Uiso 1 1 calc R U . . .
C111 C 0.1314(3) 0.5545(7) -0.1453(4) 0.185(5) Uani 1 1 d . . . . .
H39 H 0.1502 0.5389 -0.1586 0.222 Uiso 1 1 calc R U . . .
H40 H 0.0999 0.5355 -0.1769 0.222 Uiso 1 1 calc R U . . .
H41 H 0.1314 0.6132 -0.1420 0.222 Uiso 1 1 calc R U . . .
C112 C 0.1472(4) 0.4280(6) -0.0914(5) 0.178(4) Uani 1 1 d . . . . .
H42 H 0.1598 0.4019 -0.0506 0.214 Uiso 1 1 calc R U . . .
H43 H 0.1149 0.4127 -0.1228 0.214 Uiso 1 1 calc R U . . .
H44 H 0.1647 0.4108 -0.1063 0.214 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O5 1.688(3) . ?
Mo1 S4 2.3761(11) . ?
Mo1 S1 2.3772(11) . ?
Mo1 S3 2.3817(12) . ?
Mo1 S2 2.3841(11) . ?
S1 C11 1.767(4) . ?
S2 C12 1.771(4) . ?
S3 C31 1.782(4) . ?
S4 C32 1.764(4) . ?
O1 C17 1.224(6) . ?
O2 C27 1.192(6) . ?
O3 C37 1.221(6) . ?
O4 C47 1.218(6) . ?
N1 C17 1.329(6) . ?
N1 C16 1.414(5) . ?
N1 H1 0.8800 . ?
N2 C27 1.329(6) . ?
N2 C13 1.413(5) . ?
N2 H2 0.8800 . ?
N3 C37 1.341(6) . ?
N3 C36 1.403(6) . ?
N3 H3 0.8800 . ?
N4 C47 1.349(6) . ?
N4 C33 1.401(6) . ?
N4 H4 0.8800 . ?
N5 C53B 1.432(10) . ?
N5 C51 1.439(10) . ?
N5 C51B 1.489(10) . ?
N5 C53 1.502(9) . ?
N5 C57B 1.506(11) . ?
N5 C55 1.513(9) . ?
N5 C57 1.561(10) . ?
N5 C55B 1.567(10) . ?
N6 C67 1.441(10) . ?
N6 C65B 1.454(10) . ?
N6 C67B 1.504(10) . ?
N6 C65 1.509(10) . ?
N6 C61 1.547(9) . ?
N6 C61B 1.549(10) . ?
N6 C63B 1.553(11) . ?
N6 C63 1.576(11) . ?
C11 C12 1.394(6) . ?
C11 C16 1.397(5) . ?
C12 C13 1.411(5) . ?
C13 C14 1.382(6) . ?
C14 C15 1.388(6) . ?
C14 H5 0.9500 . ?
C15 C16 1.395(6) . ?
C15 H6 0.9500 . ?
C17 C18 1.530(7) . ?
C18 C102 1.449(9) . ?
C18 C101 1.465(8) . ?
C18 C103 1.558(11) . ?
C27 C28 1.512(8) . ?
C28 C104 1.472(8) . ?
C28 C105 1.479(10) . ?
C28 C106 1.574(11) . ?
C31 C32 1.390(6) . ?
C31 C36 1.404(6) . ?
C32 C33 1.406(5) . ?
C33 C34 1.385(6) . ?
C34 C35 1.391(6) . ?
C34 H7 0.9500 . ?
C35 C36 1.397(6) . ?
C35 H8 0.9500 . ?
C37 C38 1.516(8) . ?
C38 C108 1.464(10) . ?
C38 C107 1.473(8) . ?
C38 C109 1.559(11) . ?
C47 C48 1.500(8) . ?
C48 C111 1.476(8) . ?
C48 C110 1.504(9) . ?
C48 C112 1.511(10) . ?
C51 C52 1.580(13) . ?
C51 H45 0.9900 . ?
C51 H46 0.9900 . ?
C52 H47 0.9800 . ?
C52 H48 0.9800 . ?
C52 H49 0.9800 . ?
C53 C54 1.499(19) . ?
C53 H50 0.9900 . ?
C53 H51 0.9900 . ?
C54 H52 0.9800 . ?
C54 H53 0.9800 . ?
C54 H54 0.9800 . ?
C55 C56 1.519(13) . ?
C55 H55 0.9900 . ?
C55 H56 0.9900 . ?
C56 H57 0.9800 . ?
C56 H58 0.9800 . ?
C56 H59 0.9800 . ?
C57 C58 1.530(15) . ?
C57 H60 0.9900 . ?
C57 H61 0.9900 . ?
C58 H62 0.9800 . ?
C58 H63 0.9800 . ?
C58 H64 0.9800 . ?
C51B C52B 1.531(12) . ?
C51B H45B 0.9900 . ?
C51B H46B 0.9900 . ?
C52B H47B 0.9800 . ?
C52B H48B 0.9800 . ?
C52B H49B 0.9800 . ?
C53B C54B 1.64(2) . ?
C53B H50B 0.9900 . ?
C53B H51B 0.9900 . ?
C54B H52B 0.9800 . ?
C54B H53B 0.9800 . ?
C54B H54B 0.9800 . ?
C55B C56B 1.479(14) . ?
C55B H55B 0.9900 . ?
C55B H56B 0.9900 . ?
C56B H57B 0.9800 . ?
C56B H58B 0.9800 . ?
C56B H59B 0.9800 . ?
C57B C58B 1.545(14) . ?
C57B H60B 0.9900 . ?
C57B H61B 0.9900 . ?
C58B H62B 0.9800 . ?
C58B H63B 0.9800 . ?
C58B H64B 0.9800 . ?
C61 C62 1.531(13) . ?
C61 H65 0.9900 . ?
C61 H66 0.9900 . ?
C62 H67 0.9800 . ?
C62 H68 0.9800 . ?
C62 H69 0.9800 . ?
C63 C64 1.512(13) . ?
C63 H70 0.9900 . ?
C63 H71 0.9900 . ?
C64 H72 0.9800 . ?
C64 H73 0.9800 . ?
C64 H74 0.9800 . ?
C65 C66 1.475(13) . ?
C65 H75 0.9900 . ?
C65 H76 0.9900 . ?
C66 H77 0.9800 . ?
C66 H78 0.9800 . ?
C66 H79 0.9800 . ?
C67 C68 1.563(13) . ?
C67 H80 0.9900 . ?
C67 H81 0.9900 . ?
C68 H82 0.9800 . ?
C68 H83 0.9800 . ?
C68 H84 0.9800 . ?
C61B C62B 1.475(13) . ?
C61B H65B 0.9900 . ?
C61B H66B 0.9900 . ?
C62B H67B 0.9800 . ?
C62B H68B 0.9800 . ?
C62B H69B 0.9800 . ?
C63B C64B 1.527(14) . ?
C63B H70B 0.9900 . ?
C63B H71B 0.9900 . ?
C64B H72B 0.9800 . ?
C64B H73B 0.9800 . ?
C64B H74B 0.9800 . ?
C65B C66B 1.588(13) . ?
C65B H75B 0.9900 . ?
C65B H76B 0.9900 . ?
C66B H77B 0.9800 . ?
C66B H78B 0.9800 . ?
C66B H79B 0.9800 . ?
C67B C68B 1.482(17) . ?
C67B H80B 0.9900 . ?
C67B H81B 0.9900 . ?
C68B H82B 0.9800 . ?
C68B H83B 0.9800 . ?
C68B H84B 0.9800 . ?
N7 C71 1.121(18) . ?
C71 C72 1.417(16) . ?
C72 H85 0.9800 . ?
C72 H86 0.9800 . ?
C72 H87 0.9800 . ?
N8 C81 1.112(16) . ?
C81 C82 1.410(15) . ?
C82 H88 0.9800 . ?
C82 H89 0.9800 . ?
C82 H90 0.9800 . ?
N8B C81B 1.131(15) . ?
C81B C82B 1.363(16) . ?
C82B H88B 0.9800 . ?
C82B H89B 0.9800 . ?
C82B H90B 0.9800 . ?
N9 C91 1.1079 . ?
N9 C91B 1.325(10) . ?
C91 C92B 0.90(2) . ?
C91 C92 1.3868 . ?
C91 C91B 2.009(10) . ?
C92 H91 0.9800 . ?
C92 H92 0.9800 . ?
C92 H93 0.9800 . ?
N9B C91B 1.104(11) . ?
C91B C92B 1.440(15) . ?
C92B H91B 0.9800 . ?
C92B H92B 0.9800 . ?
C92B H93B 0.9800 . ?
C101 H9 0.9800 . ?
C101 H10 0.9800 . ?
C101 H11 0.9800 . ?
C102 H12 0.9800 . ?
C102 H13 0.9800 . ?
C102 H14 0.9800 . ?
C103 H15 0.9800 . ?
C103 H16 0.9800 . ?
C103 H17 0.9800 . ?
C104 H18 0.9800 . ?
C104 H19 0.9800 . ?
C104 H20 0.9800 . ?
C105 H21 0.9800 . ?
C105 H22 0.9800 . ?
C105 H23 0.9800 . ?
C106 H24 0.9800 . ?
C106 H25 0.9800 . ?
C106 H26 0.9800 . ?
C107 H27 0.9800 . ?
C107 H28 0.9800 . ?
C107 H29 0.9800 . ?
C108 H30 0.9800 . ?
C108 H31 0.9800 . ?
C108 H32 0.9800 . ?
C109 H33 0.9800 . ?
C109 H34 0.9800 . ?
C109 H35 0.9800 . ?
C110 H36 0.9800 . ?
C110 H37 0.9800 . ?
C110 H38 0.9800 . ?
C111 H39 0.9800 . ?
C111 H40 0.9800 . ?
C111 H41 0.9800 . ?
C112 H42 0.9800 . ?
C112 H43 0.9800 . ?
C112 H44 0.9800 . ?

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
O5 Mo1 S4 107.60(11) . . ?
O5 Mo1 S1 107.99(11) . . ?
S4 Mo1 S1 85.39(4) . . ?
O5 Mo1 S3 108.44(11) . . ?
S4 Mo1 S3 83.59(4) . . ?
S1 Mo1 S3 143.57(4) . . ?
O5 Mo1 S2 108.51(11) . . ?
S4 Mo1 S2 143.89(4) . . ?
S1 Mo1 S2 83.36(4) . . ?
S3 Mo1 S2 85.43(4) . . ?
C11 S1 Mo1 106.88(14) . . ?
C12 S2 Mo1 106.38(14) . . ?
C31 S3 Mo1 106.63(15) . . ?
C32 S4 Mo1 107.04(14) . . ?
C17 N1 C16 128.8(4) . . ?
C17 N1 H1 115.6 . . ?
C16 N1 H1 115.6 . . ?
C27 N2 C13 130.3(4) . . ?
C27 N2 H2 114.9 . . ?
C13 N2 H2 114.9 . . ?
C37 N3 C36 130.7(4) . . ?
C37 N3 H3 114.7 . . ?
C36 N3 H3 114.7 . . ?
C47 N4 C33 129.0(4) . . ?
C47 N4 H4 115.5 . . ?
C33 N4 H4 115.5 . . ?
C53B N5 C51B 109.4(7) . . ?
C51 N5 C53 111.6(7) . . ?
C53B N5 C57B 117.8(12) . . ?
C51B N5 C57B 111.1(10) . . ?
C51 N5 C55 112.5(9) . . ?
C53 N5 C55 109.8(8) . . ?
C51 N5 C57 115.7(10) . . ?
C53 N5 C57 107.0(7) . . ?
C55 N5 C57 99.5(6) . . ?
C53B N5 C55B 110.9(9) . . ?
C51B N5 C55B 106.6(9) . . ?
C57B N5 C55B 100.3(8) . . ?
C65B N6 C67B 115.5(8) . . ?
C67 N6 C65 114.4(7) . . ?
C67 N6 C61 113.8(9) . . ?
C65 N6 C61 107.3(7) . . ?
C65B N6 C61B 113.3(9) . . ?
C67B N6 C61B 109.6(10) . . ?
C65B N6 C63B 113.7(11) . . ?
C67B N6 C63B 108.0(10) . . ?
C61B N6 C63B 94.8(8) . . ?
C67 N6 C63 116.1(10) . . ?
C65 N6 C63 106.1(7) . . ?
C61 N6 C63 97.4(7) . . ?
C12 C11 C16 119.8(3) . . ?
C12 C11 S1 119.7(3) . . ?
C16 C11 S1 120.6(3) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 S2 120.4(3) . . ?
C13 C12 S2 120.0(3) . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 N2 122.7(3) . . ?
C12 C13 N2 117.3(4) . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H5 119.7 . . ?
C15 C14 H5 119.7 . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H6 120.1 . . ?
C16 C15 H6 120.1 . . ?
C15 C16 C11 120.3(4) . . ?
C15 C16 N1 122.4(4) . . ?
C11 C16 N1 117.3(3) . . ?
O1 C17 N1 122.2(4) . . ?
O1 C17 C18 121.5(4) . . ?
N1 C17 C18 116.3(4) . . ?
C102 C18 C101 116.7(7) . . ?
C102 C18 C17 109.5(5) . . ?
C101 C18 C17 113.9(5) . . ?
C102 C18 C103 101.9(7) . . ?
C101 C18 C103 107.4(6) . . ?
C17 C18 C103 106.2(6) . . ?
O2 C27 N2 121.3(5) . . ?
O2 C27 C28 119.1(5) . . ?
N2 C27 C28 119.5(5) . . ?
C104 C28 C105 116.4(7) . . ?
C104 C28 C27 114.4(5) . . ?
C105 C28 C27 108.1(6) . . ?
C104 C28 C106 106.3(7) . . ?
C105 C28 C106 105.2(6) . . ?
C27 C28 C106 105.4(6) . . ?
C32 C31 C36 120.7(4) . . ?
C32 C31 S3 119.9(3) . . ?
C36 C31 S3 119.4(3) . . ?
C31 C32 C33 119.8(4) . . ?
C31 C32 S4 120.4(3) . . ?
C33 C32 S4 119.9(3) . . ?
C34 C33 N4 122.0(4) . . ?
C34 C33 C32 119.8(4) . . ?
N4 C33 C32 118.2(4) . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H7 119.9 . . ?
C35 C34 H7 119.9 . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H8 119.6 . . ?
C36 C35 H8 119.6 . . ?
C35 C36 N3 123.3(4) . . ?
C35 C36 C31 118.7(4) . . ?
N3 C36 C31 118.0(3) . . ?
O3 C37 N3 121.9(5) . . ?
O3 C37 C38 119.9(5) . . ?
N3 C37 C38 118.2(4) . . ?
C108 C38 C107 113.5(8) . . ?
C108 C38 C37 107.7(6) . . ?
C107 C38 C37 114.9(5) . . ?
C108 C38 C109 108.4(8) . . ?
C107 C38 C109 106.7(7) . . ?
C37 C38 C109 105.1(6) . . ?
O4 C47 N4 121.5(5) . . ?
O4 C47 C48 121.0(5) . . ?
N4 C47 C48 117.5(5) . . ?
C111 C48 C47 110.1(6) . . ?
C111 C48 C110 111.4(7) . . ?
C47 C48 C110 113.2(5) . . ?
C111 C48 C112 107.3(7) . . ?
C47 C48 C112 107.3(6) . . ?
C110 C48 C112 107.2(7) . . ?
N5 C51 C52 114.2(10) . . ?
N5 C51 H45 108.7 . . ?
C52 C51 H45 108.7 . . ?
N5 C51 H46 108.7 . . ?
C52 C51 H46 108.7 . . ?
H45 C51 H46 107.6 . . ?
C51 C52 H47 109.5 . . ?
C51 C52 H48 109.5 . . ?
H47 C52 H48 109.5 . . ?
C51 C52 H49 109.5 . . ?
H47 C52 H49 109.5 . . ?
H48 C52 H49 109.5 . . ?
C54 C53 N5 115.8(9) . . ?
C54 C53 H50 108.3 . . ?
N5 C53 H50 108.3 . . ?
C54 C53 H51 108.3 . . ?
N5 C53 H51 108.3 . . ?
H50 C53 H51 107.4 . . ?
C53 C54 H52 109.5 . . ?
C53 C54 H53 109.5 . . ?
H52 C54 H53 109.5 . . ?
C53 C54 H54 109.5 . . ?
H52 C54 H54 109.5 . . ?
H53 C54 H54 109.5 . . ?
N5 C55 C56 114.7(8) . . ?
N5 C55 H55 108.6 . . ?
C56 C55 H55 108.6 . . ?
N5 C55 H56 108.6 . . ?
C56 C55 H56 108.6 . . ?
H55 C55 H56 107.6 . . ?
C55 C56 H57 109.5 . . ?
C55 C56 H58 109.5 . . ?
H57 C56 H58 109.5 . . ?
C55 C56 H59 109.5 . . ?
H57 C56 H59 109.5 . . ?
H58 C56 H59 109.5 . . ?
C58 C57 N5 116.3(12) . . ?
C58 C57 H60 108.2 . . ?
N5 C57 H60 108.2 . . ?
C58 C57 H61 108.2 . . ?
N5 C57 H61 108.2 . . ?
H60 C57 H61 107.4 . . ?
C57 C58 H62 109.5 . . ?
C57 C58 H63 109.5 . . ?
H62 C58 H63 109.5 . . ?
C57 C58 H64 109.5 . . ?
H62 C58 H64 109.5 . . ?
H63 C58 H64 109.5 . . ?
N5 C51B C52B 115.5(9) . . ?
N5 C51B H45B 108.4 . . ?
C52B C51B H45B 108.4 . . ?
N5 C51B H46B 108.4 . . ?
C52B C51B H46B 108.4 . . ?
H45B C51B H46B 107.5 . . ?
C51B C52B H47B 109.5 . . ?
C51B C52B H48B 109.5 . . ?
H47B C52B H48B 109.5 . . ?
C51B C52B H49B 109.5 . . ?
H47B C52B H49B 109.5 . . ?
H48B C52B H49B 109.5 . . ?
N5 C53B C54B 109.0(11) . . ?
N5 C53B H50B 109.9 . . ?
C54B C53B H50B 109.9 . . ?
N5 C53B H51B 109.9 . . ?
C54B C53B H51B 109.9 . . ?
H50B C53B H51B 108.3 . . ?
C53B C54B H52B 109.5 . . ?
C53B C54B H53B 109.5 . . ?
H52B C54B H53B 109.5 . . ?
C53B C54B H54B 109.5 . . ?
H52B C54B H54B 109.5 . . ?
H53B C54B H54B 109.5 . . ?
C56B C55B N5 115.6(11) . . ?
C56B C55B H55B 108.4 . . ?
N5 C55B H55B 108.4 . . ?
C56B C55B H56B 108.4 . . ?
N5 C55B H56B 108.4 . . ?
H55B C55B H56B 107.4 . . ?
C55B C56B H57B 109.5 . . ?
C55B C56B H58B 109.5 . . ?
H57B C56B H58B 109.5 . . ?
C55B C56B H59B 109.5 . . ?
H57B C56B H59B 109.5 . . ?
H58B C56B H59B 109.5 . . ?
N5 C57B C58B 106.2(13) . . ?
N5 C57B H60B 110.5 . . ?
C58B C57B H60B 110.5 . . ?
N5 C57B H61B 110.5 . . ?
C58B C57B H61B 110.5 . . ?
H60B C57B H61B 108.7 . . ?
C57B C58B H62B 109.5 . . ?
C57B C58B H63B 109.5 . . ?
H62B C58B H63B 109.5 . . ?
C57B C58B H64B 109.5 . . ?
H62B C58B H64B 109.5 . . ?
H63B C58B H64B 109.5 . . ?
C62 C61 N6 114.6(9) . . ?
C62 C61 H65 108.6 . . ?
N6 C61 H65 108.6 . . ?
C62 C61 H66 108.6 . . ?
N6 C61 H66 108.6 . . ?
H65 C61 H66 107.6 . . ?
C61 C62 H67 109.5 . . ?
C61 C62 H68 109.5 . . ?
H67 C62 H68 109.5 . . ?
C61 C62 H69 109.5 . . ?
H67 C62 H69 109.5 . . ?
H68 C62 H69 109.5 . . ?
C64 C63 N6 115.9(9) . . ?
C64 C63 H70 108.3 . . ?
N6 C63 H70 108.3 . . ?
C64 C63 H71 108.3 . . ?
N6 C63 H71 108.3 . . ?
H70 C63 H71 107.4 . . ?
C63 C64 H72 109.5 . . ?
C63 C64 H73 109.5 . . ?
H72 C64 H73 109.5 . . ?
C63 C64 H74 109.5 . . ?
H72 C64 H74 109.5 . . ?
H73 C64 H74 109.5 . . ?
C66 C65 N6 118.3(10) . . ?
C66 C65 H75 107.7 . . ?
N6 C65 H75 107.7 . . ?
C66 C65 H76 107.7 . . ?
N6 C65 H76 107.7 . . ?
H75 C65 H76 107.1 . . ?
C65 C66 H77 109.5 . . ?
C65 C66 H78 109.5 . . ?
H77 C66 H78 109.5 . . ?
C65 C66 H79 109.5 . . ?
H77 C66 H79 109.5 . . ?
H78 C66 H79 109.5 . . ?
N6 C67 C68 113.1(9) . . ?
N6 C67 H80 109.0 . . ?
C68 C67 H80 109.0 . . ?
N6 C67 H81 109.0 . . ?
C68 C67 H81 109.0 . . ?
H80 C67 H81 107.8 . . ?
C67 C68 H82 109.5 . . ?
C67 C68 H83 109.5 . . ?
H82 C68 H83 109.5 . . ?
C67 C68 H84 109.5 . . ?
H82 C68 H84 109.5 . . ?
H83 C68 H84 109.5 . . ?
C62B C61B N6 107.9(10) . . ?
C62B C61B H65B 110.1 . . ?
N6 C61B H65B 110.1 . . ?
C62B C61B H66B 110.1 . . ?
N6 C61B H66B 110.1 . . ?
H65B C61B H66B 108.4 . . ?
C61B C62B H67B 109.5 . . ?
C61B C62B H68B 109.5 . . ?
H67B C62B H68B 109.5 . . ?
C61B C62B H69B 109.5 . . ?
H67B C62B H69B 109.5 . . ?
H68B C62B H69B 109.5 . . ?
C64B C63B N6 108.1(12) . . ?
C64B C63B H70B 110.1 . . ?
N6 C63B H70B 110.1 . . ?
C64B C63B H71B 110.1 . . ?
N6 C63B H71B 110.1 . . ?
H70B C63B H71B 108.4 . . ?
C63B C64B H72B 109.5 . . ?
C63B C64B H73B 109.5 . . ?
H72B C64B H73B 109.5 . . ?
C63B C64B H74B 109.5 . . ?
H72B C64B H74B 109.5 . . ?
H73B C64B H74B 109.5 . . ?
N6 C65B C66B 116.2(10) . . ?
N6 C65B H75B 108.2 . . ?
C66B C65B H75B 108.2 . . ?
N6 C65B H76B 108.2 . . ?
C66B C65B H76B 108.2 . . ?
H75B C65B H76B 107.4 . . ?
C65B C66B H77B 109.5 . . ?
C65B C66B H78B 109.5 . . ?
H77B C66B H78B 109.5 . . ?
C65B C66B H79B 109.5 . . ?
H77B C66B H79B 109.5 . . ?
H78B C66B H79B 109.5 . . ?
C68B C67B N6 116.5(10) . . ?
C68B C67B H80B 108.2 . . ?
N6 C67B H80B 108.2 . . ?
C68B C67B H81B 108.2 . . ?
N6 C67B H81B 108.2 . . ?
H80B C67B H81B 107.3 . . ?
C67B C68B H82B 109.5 . . ?
C67B C68B H83B 109.5 . . ?
H82B C68B H83B 109.5 . . ?
C67B C68B H84B 109.5 . . ?
H82B C68B H84B 109.5 . . ?
H83B C68B H84B 109.5 . . ?
N7 C71 C72 167(4) . . ?
C71 C72 H85 109.5 . . ?
C71 C72 H86 109.5 . . ?
H85 C72 H86 109.5 . . ?
C71 C72 H87 109.5 . . ?
H85 C72 H87 109.5 . . ?
H86 C72 H87 109.5 . . ?
N8 C81 C82 161(3) . . ?
C81 C82 H88 109.5 . . ?
C81 C82 H89 109.5 . . ?
H88 C82 H89 109.5 . . ?
C81 C82 H90 109.5 . . ?
H88 C82 H90 109.5 . . ?
H89 C82 H90 109.5 . . ?
N8B C81B C82B 159(3) . . ?
C81B C82B H88B 109.5 . . ?
C81B C82B H89B 109.5 . . ?
H88B C82B H89B 109.5 . . ?
C81B C82B H90B 109.5 . . ?
H88B C82B H90B 109.5 . . ?
H89B C82B H90B 109.5 . . ?
C91 N9 C91B 111.0(4) . . ?
C92B C91 N9 4.6(14) . . ?
C92B C91 C92 171.4(13) . . ?
N9 C91 C92 169.3 . . ?
C92B C91 C91B 40.1(12) . . ?
N9 C91 C91B 38.0(3) . . ?
C92 C91 C91B 145.6(3) . . ?
C91 C92 H91 109.5 . . ?
C91 C92 H92 109.5 . . ?
H91 C92 H92 109.5 . . ?
C91 C92 H93 109.5 . . ?
H91 C92 H93 109.5 . . ?
H92 C92 H93 109.5 . . ?
N9B C91B N9 170.7(12) . . ?
N9B C91B C92B 177.3(15) . . ?
N9 C91B C92B 7.7(9) . . ?
N9B C91B C91 156.2(10) . . ?
N9 C91B C91 31.0(2) . . ?
C92B C91B C91 23.8(9) . . ?
C91 C92B C91B 116(2) . . ?
C91 C92B H91B 109.5 . . ?
C91B C92B H91B 105.7 . . ?
C91 C92B H92B 109.5 . . ?
C91B C92B H92B 106.4 . . ?
H91B C92B H92B 109.5 . . ?
C91 C92B H93B 109.5 . . ?
C91B C92B H93B 6.6 . . ?
H91B C92B H93B 109.5 . . ?
H92B C92B H93B 109.5 . . ?
C18 C101 H9 109.5 . . ?
C18 C101 H10 109.5 . . ?
H9 C101 H10 109.5 . . ?
C18 C101 H11 109.5 . . ?
H9 C101 H11 109.5 . . ?
H10 C101 H11 109.5 . . ?
C18 C102 H12 109.5 . . ?
C18 C102 H13 109.5 . . ?
H12 C102 H13 109.5 . . ?
C18 C102 H14 109.5 . . ?
H12 C102 H14 109.5 . . ?
H13 C102 H14 109.5 . . ?
C18 C103 H15 109.5 . . ?
C18 C103 H16 109.5 . . ?
H15 C103 H16 109.5 . . ?
C18 C103 H17 109.5 . . ?
H15 C103 H17 109.5 . . ?
H16 C103 H17 109.5 . . ?
C28 C104 H18 109.5 . . ?
C28 C104 H19 109.5 . . ?
H18 C104 H19 109.5 . . ?
C28 C104 H20 109.5 . . ?
H18 C104 H20 109.5 . . ?
H19 C104 H20 109.5 . . ?
C28 C105 H21 109.5 . . ?
C28 C105 H22 109.5 . . ?
H21 C105 H22 109.5 . . ?
C28 C105 H23 109.5 . . ?
H21 C105 H23 109.5 . . ?
H22 C105 H23 109.5 . . ?
C28 C106 H24 109.5 . . ?
C28 C106 H25 109.5 . . ?
H24 C106 H25 109.5 . . ?
C28 C106 H26 109.5 . . ?
H24 C106 H26 109.5 . . ?
H25 C106 H26 109.5 . . ?
C38 C107 H27 109.5 . . ?
C38 C107 H28 109.5 . . ?
H27 C107 H28 109.5 . . ?
C38 C107 H29 109.5 . . ?
H27 C107 H29 109.5 . . ?
H28 C107 H29 109.5 . . ?
C38 C108 H30 109.5 . . ?
C38 C108 H31 109.5 . . ?
H30 C108 H31 109.5 . . ?
C38 C108 H32 109.5 . . ?
H30 C108 H32 109.5 . . ?
H31 C108 H32 109.5 . . ?
C38 C109 H33 109.5 . . ?
C38 C109 H34 109.5 . . ?
H33 C109 H34 109.5 . . ?
C38 C109 H35 109.5 . . ?
H33 C109 H35 109.5 . . ?
H34 C109 H35 109.5 . . ?
C48 C110 H36 109.5 . . ?
C48 C110 H37 109.5 . . ?
H36 C110 H37 109.5 . . ?
C48 C110 H38 109.5 . . ?
H36 C110 H38 109.5 . . ?
H37 C110 H38 109.5 . . ?
C48 C111 H39 109.5 . . ?
C48 C111 H40 109.5 . . ?
H39 C111 H40 109.5 . . ?
C48 C111 H41 109.5 . . ?
H39 C111 H41 109.5 . . ?
H40 C111 H41 109.5 . . ?
C48 C112 H42 109.5 . . ?
C48 C112 H43 109.5 . . ?
H42 C112 H43 109.5 . . ?
C48 C112 H44 109.5 . . ?
H42 C112 H44 109.5 . . ?
H43 C112 H44 109.5 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 S1 C11 C12 13.9(4) . . . . ?
Mo1 S1 C11 C16 -166.1(3) . . . . ?
C16 C11 C12 C13 0.0(6) . . . . ?
S1 C11 C12 C13 -180.0(3) . . . . ?
C16 C11 C12 S2 178.7(3) . . . . ?
S1 C11 C12 S2 -1.3(5) . . . . ?
Mo1 S2 C12 C11 -11.9(4) . . . . ?
Mo1 S2 C12 C13 166.7(3) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
S2 C12 C13 C14 -177.6(3) . . . . ?
C11 C12 C13 N2 -179.6(4) . . . . ?
S2 C12 C13 N2 1.8(5) . . . . ?
C27 N2 C13 C14 -23.0(8) . . . . ?
C27 N2 C13 C12 157.6(6) . . . . ?
C12 C13 C14 C15 -1.6(7) . . . . ?
N2 C13 C14 C15 179.0(4) . . . . ?
C13 C14 C15 C16 1.1(7) . . . . ?
C14 C15 C16 C11 -0.1(7) . . . . ?
C14 C15 C16 N1 -179.5(4) . . . . ?
C12 C11 C16 C15 -0.5(6) . . . . ?
S1 C11 C16 C15 179.5(3) . . . . ?
C12 C11 C16 N1 178.9(4) . . . . ?
S1 C11 C16 N1 -1.1(6) . . . . ?
C17 N1 C16 C15 -31.4(8) . . . . ?
C17 N1 C16 C11 149.2(5) . . . . ?
C16 N1 C17 O1 4.0(9) . . . . ?
C16 N1 C17 C18 -176.0(5) . . . . ?
O1 C17 C18 C102 -8.4(10) . . . . ?
N1 C17 C18 C102 171.6(7) . . . . ?
O1 C17 C18 C101 -141.0(7) . . . . ?
N1 C17 C18 C101 39.0(9) . . . . ?
O1 C17 C18 C103 100.9(8) . . . . ?
N1 C17 C18 C103 -79.1(7) . . . . ?
C13 N2 C27 O2 -0.8(13) . . . . ?
C13 N2 C27 C28 -177.9(5) . . . . ?
O2 C27 C28 C104 -171.9(9) . . . . ?
N2 C27 C28 C104 5.2(11) . . . . ?
O2 C27 C28 C105 56.7(11) . . . . ?
N2 C27 C28 C105 -126.2(8) . . . . ?
O2 C27 C28 C106 -55.5(11) . . . . ?
N2 C27 C28 C106 121.6(7) . . . . ?
Mo1 S3 C31 C32 10.1(4) . . . . ?
Mo1 S3 C31 C36 -171.1(3) . . . . ?
C36 C31 C32 C33 1.4(6) . . . . ?
S3 C31 C32 C33 -179.8(3) . . . . ?
C36 C31 C32 S4 -177.3(3) . . . . ?
S3 C31 C32 S4 1.4(5) . . . . ?
Mo1 S4 C32 C31 -12.3(4) . . . . ?
Mo1 S4 C32 C33 169.0(3) . . . . ?
C47 N4 C33 C34 28.9(7) . . . . ?
C47 N4 C33 C32 -151.1(5) . . . . ?
C31 C32 C33 C34 -1.5(6) . . . . ?
S4 C32 C33 C34 177.3(3) . . . . ?
C31 C32 C33 N4 178.5(4) . . . . ?
S4 C32 C33 N4 -2.8(5) . . . . ?
N4 C33 C34 C35 -179.6(4) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C34 C35 C36 N3 178.2(4) . . . . ?
C34 C35 C36 C31 -0.9(6) . . . . ?
C37 N3 C36 C35 9.9(8) . . . . ?
C37 N3 C36 C31 -171.0(5) . . . . ?
C32 C31 C36 C35 -0.2(6) . . . . ?
S3 C31 C36 C35 -179.0(3) . . . . ?
C32 C31 C36 N3 -179.3(4) . . . . ?
S3 C31 C36 N3 1.9(5) . . . . ?
C36 N3 C37 O3 -1.7(10) . . . . ?
C36 N3 C37 C38 176.9(5) . . . . ?
O3 C37 C38 C108 -46.0(11) . . . . ?
N3 C37 C38 C108 135.4(8) . . . . ?
O3 C37 C38 C107 -173.5(7) . . . . ?
N3 C37 C38 C107 7.9(10) . . . . ?
O3 C37 C38 C109 69.5(9) . . . . ?
N3 C37 C38 C109 -109.1(7) . . . . ?
C33 N4 C47 O4 -1.8(9) . . . . ?
C33 N4 C47 C48 178.1(5) . . . . ?
O4 C47 C48 C111 19.6(10) . . . . ?
N4 C47 C48 C111 -160.4(7) . . . . ?
O4 C47 C48 C110 144.9(7) . . . . ?
N4 C47 C48 C110 -35.0(8) . . . . ?
O4 C47 C48 C112 -97.0(8) . . . . ?
N4 C47 C48 C112 83.1(7) . . . . ?
C53 N5 C51 C52 -167.0(12) . . . . ?
C55 N5 C51 C52 -43.1(17) . . . . ?
C57 N5 C51 C52 70.3(17) . . . . ?
C51 N5 C53 C54 -171.8(14) . . . . ?
C55 N5 C53 C54 62.8(13) . . . . ?
C57 N5 C53 C54 -44.2(14) . . . . ?
C51 N5 C55 C56 -67.7(14) . . . . ?
C53 N5 C55 C56 57.2(13) . . . . ?
C57 N5 C55 C56 169.2(13) . . . . ?
C51 N5 C57 C58 76.1(18) . . . . ?
C53 N5 C57 C58 -49.0(18) . . . . ?
C55 N5 C57 C58 -163.2(17) . . . . ?
C53B N5 C51B C52B -165.2(13) . . . . ?
C57B N5 C51B C52B -33.5(16) . . . . ?
C55B N5 C51B C52B 74.8(14) . . . . ?
C51B N5 C53B C54B -177.2(13) . . . . ?
C57B N5 C53B C54B 54.7(15) . . . . ?
C55B N5 C53B C54B -59.9(14) . . . . ?
C53B N5 C55B C56B -63.3(17) . . . . ?
C51B N5 C55B C56B 55.7(16) . . . . ?
C57B N5 C55B C56B 171.5(17) . . . . ?
C53B N5 C57B C58B 68(2) . . . . ?
C51B N5 C57B C58B -59(2) . . . . ?
C55B N5 C57B C58B -171.6(19) . . . . ?
C67 N6 C61 C62 73.0(13) . . . . ?
C65 N6 C61 C62 -54.7(12) . . . . ?
C63 N6 C61 C62 -164.2(12) . . . . ?
C67 N6 C63 C64 -66.3(15) . . . . ?
C65 N6 C63 C64 62.1(14) . . . . ?
C61 N6 C63 C64 172.5(13) . . . . ?
C67 N6 C65 C66 168.4(14) . . . . ?
C61 N6 C65 C66 -64.2(13) . . . . ?
C63 N6 C65 C66 39.1(14) . . . . ?
C65 N6 C67 C68 166.6(12) . . . . ?
C61 N6 C67 C68 42.6(17) . . . . ?
C63 N6 C67 C68 -69.3(17) . . . . ?
C65B N6 C61B C62B 65.8(15) . . . . ?
C67B N6 C61B C62B -64.7(15) . . . . ?
C63B N6 C61B C62B -175.8(15) . . . . ?
C65B N6 C63B C64B -61.0(18) . . . . ?
C67B N6 C63B C64B 68.5(18) . . . . ?
C61B N6 C63B C64B -179.1(16) . . . . ?
C67B N6 C65B C66B 171.9(13) . . . . ?
C61B N6 C65B C66B 44.4(16) . . . . ?
C63B N6 C65B C66B -62.4(16) . . . . ?
C65B N6 C67B C68B 162.0(14) . . . . ?
C61B N6 C67B C68B -68.6(16) . . . . ?
C63B N6 C67B C68B 33.5(17) . . . . ?
C91B N9 C91 C92B -114(16) . . . . ?
C91B N9 C91 C92 116.6(5) . . . . ?
C91 N9 C91B C92B 20(7) . . . . ?
N9 C91 C92B C91B 60(15) . . . . ?
N9 C91B C92B C91 -154(9) . . . . ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.071

_chemical_properties_physical    ', Air-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_6-CH3CN
_database_code_depnum_ccdc_archive 'CCDC 1482894'
_audit_update_record             
;
2016-08-27 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;
_audit_creation_date             2016-08-27
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
(NEt4)2[W(S2C6H3NHCO-t-Bu)3]-CH3CN
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H82 N6 O3 S6 W'
_chemical_formula_sum            'C51 H82 N6 O3 S6 W'
_chemical_formula_weight         1203.43

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4233(4)
_cell_length_b                   28.3088(11)
_cell_length_c                   18.3378(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.752(7)
_cell_angle_gamma                90
_cell_volume                     5900.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200
_cell_measurement_reflns_used    32033
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.47

_exptl_crystal_description       platelet
_exptl_crystal_colour            reddish-purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.213
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   
;
 MicroMax-007HF microfocus rotating anode X-ray generator
;
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            44800
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10371
_reflns_number_gt                8022
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID AUTO (Rigaku, 2006)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2006)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_refine_special_details          
;
The NEt4+ cations and an acetonitrile molecule were disordered.  Because two 
cations were apart from each other, these were independently disordered. Each 
occupancy was refined for the two sets of ethyl groups. The occupancies were 
converged to 0.614 and 0.501 for the each major groups. Because these were 
distorted in the refinements, geometrical parameters NEt4+ cations and 
acetonitrile molecules were restricted using DFIX and SADI. Unusual anisotropic
 thermal parameters were restrained by ISOR.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+25.2278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10371
_refine_ls_number_parameters     751
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.66233(3) 0.66423(2) 0.70547(2) 0.04312(11) Uani 1 1 d . . . . .
S11 S 0.55082(16) 0.60946(7) 0.62790(11) 0.0500(5) Uani 1 1 d . . . . .
S12 S 0.81384(17) 0.63762(8) 0.63393(11) 0.0535(5) Uani 1 1 d . . . . .
S21 S 0.57317(19) 0.62816(10) 0.80369(12) 0.0720(7) Uani 1 1 d . . . . .
S22 S 0.82709(16) 0.66406(7) 0.79641(10) 0.0468(4) Uani 1 1 d . . . . .
S31 S 0.73854(17) 0.73919(8) 0.67720(12) 0.0554(5) Uani 1 1 d . . . . .
S32 S 0.48228(16) 0.70830(7) 0.69424(12) 0.0538(5) Uani 1 1 d . . . . .
O1 O 1.0197(6) 0.5671(3) 0.4222(4) 0.097(2) Uani 1 1 d . . . . .
O2 O 1.1067(6) 0.5986(3) 1.0088(4) 0.113(3) Uani 1 1 d . . . . .
O3 O 0.2271(7) 0.8537(3) 0.7127(7) 0.147(4) Uani 1 1 d . U . . .
N1 N 0.9478(6) 0.5913(3) 0.5249(4) 0.070(2) Uani 1 1 d . . . . .
H1 H 0.9698 0.6056 0.5666 0.084 Uiso 1 1 calc R U . . .
N2 N 0.9933(6) 0.6402(3) 0.9242(4) 0.071(2) Uani 1 1 d . . . . .
H2 H 0.9985 0.6629 0.8919 0.086 Uiso 1 1 calc R U . . .
N3 N 0.3052(6) 0.7864(2) 0.6729(5) 0.079(3) Uani 1 1 d . . . . .
H3 H 0.2897 0.7566 0.6628 0.094 Uiso 1 1 calc R U . . .
N4 N 0.8448(8) 0.4930(2) 0.7885(4) 0.079(2) Uani 1 1 d D . . . .
N5 N 0.6480(7) 0.7929(3) 0.9129(4) 0.083(2) Uani 1 1 d D . . . .
N6 N 0.271(2) 0.4693(7) 0.8111(14) 0.289(12) Uani 1 1 d D U . . .
C11 C 0.6383(7) 0.5843(3) 0.5645(4) 0.0493(18) Uani 1 1 d . . . . .
C12 C 0.7574(7) 0.5965(3) 0.5679(4) 0.0479(18) Uani 1 1 d . . . . .
C13 C 0.8282(7) 0.5763(3) 0.5178(4) 0.056(2) Uani 1 1 d . . . . .
C14 C 0.7826(8) 0.5446(3) 0.4651(5) 0.066(2) Uani 1 1 d . . . . .
H4 H 0.8312 0.5307 0.4318 0.079 Uiso 1 1 calc R U . . .
C15 C 0.6628(8) 0.5336(3) 0.4620(5) 0.065(2) Uani 1 1 d . . . . .
H5 H 0.6294 0.5125 0.4253 0.078 Uiso 1 1 calc R U . . .
C16 C 0.5930(7) 0.5524(3) 0.5107(5) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.5124 0.5438 0.5080 0.070 Uiso 1 1 calc R U . . .
C17 C 1.0328(8) 0.5877(3) 0.4805(5) 0.065(2) Uani 1 1 d . . . . .
C18 C 1.1498(8) 0.6132(3) 0.5069(5) 0.063(2) Uani 1 1 d . . . . .
C21 C 0.6778(7) 0.6194(3) 0.8810(4) 0.056(2) Uani 1 1 d . . . . .
C22 C 0.7925(7) 0.6346(3) 0.8765(4) 0.0451(17) Uani 1 1 d . . . . .
C23 C 0.8801(7) 0.6259(3) 0.9340(4) 0.057(2) Uani 1 1 d . . . . .
C24 C 0.8508(8) 0.6037(3) 0.9967(4) 0.060(2) Uani 1 1 d . . . . .
H7 H 0.9088 0.5987 1.0368 0.072 Uiso 1 1 calc R U . . .
C25 C 0.7357(8) 0.5887(3) 1.0008(5) 0.066(2) Uani 1 1 d . . . . .
H8 H 0.7154 0.5730 1.0436 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6508(8) 0.5964(4) 0.9432(5) 0.073(3) Uani 1 1 d . . . . .
H9 H 0.5727 0.5857 0.9465 0.088 Uiso 1 1 calc R U . . .
C27 C 1.0951(9) 0.6246(5) 0.9567(6) 0.101(4) Uani 1 1 d . . . . .
C28 C 1.2064(10) 0.6431(6) 0.9209(7) 0.113(4) Uani 1 1 d . U . . .
C31 C 0.6269(6) 0.7815(3) 0.6659(4) 0.0471(18) Uani 1 1 d . . . . .
C32 C 0.5124(7) 0.7677(3) 0.6730(4) 0.0485(18) Uani 1 1 d . . . . .
C33 C 0.4221(7) 0.8018(3) 0.6648(6) 0.066(2) Uani 1 1 d . . . . .
C34 C 0.4457(8) 0.8479(3) 0.6496(6) 0.079(3) Uani 1 1 d . . . . .
H10 H 0.3841 0.8705 0.6453 0.095 Uiso 1 1 calc R U . . .
C35 C 0.5614(8) 0.8617(3) 0.6404(6) 0.077(3) Uani 1 1 d . . . . .
H11 H 0.5783 0.8935 0.6288 0.092 Uiso 1 1 calc R U . . .
C36 C 0.6508(8) 0.8283(3) 0.6485(5) 0.063(2) Uani 1 1 d . . . . .
H12 H 0.7292 0.8374 0.6421 0.075 Uiso 1 1 calc R U . . .
C37 C 0.2144(8) 0.8128(4) 0.6948(8) 0.091(4) Uani 1 1 d . . . . .
C38 C 0.0976(8) 0.7880(3) 0.6963(7) 0.084(3) Uani 1 1 d . . . . .
C41 C 0.9408(14) 0.4661(5) 0.8286(9) 0.081(5) Uani 0.614(11) 1 d D . P A 1
H13 H 0.9958 0.4547 0.7940 0.097 Uiso 0.614(11) 1 calc R U P A 1
H14 H 0.9084 0.4384 0.8525 0.097 Uiso 0.614(11) 1 calc R U P A 1
C42 C 1.007(3) 0.4982(10) 0.8870(17) 0.116(14) Uani 0.614(11) 1 d D . P A 1
H15 H 1.0710 0.4803 0.9137 0.139 Uiso 0.614(11) 1 calc R U P A 1
H16 H 1.0395 0.5254 0.8630 0.139 Uiso 0.614(11) 1 calc R U P A 1
H17 H 0.9524 0.5091 0.9213 0.139 Uiso 0.614(11) 1 calc R U P A 1
C43 C 0.7785(14) 0.4595(5) 0.7320(8) 0.072(5) Uani 0.614(11) 1 d D . P A 1
H18 H 0.8318 0.4518 0.6943 0.086 Uiso 0.614(11) 1 calc R U P A 1
H19 H 0.7628 0.4297 0.7575 0.086 Uiso 0.614(11) 1 calc R U P A 1
C44 C 0.663(2) 0.4767(12) 0.6929(16) 0.097(11) Uani 0.614(11) 1 d D . P A 1
H20 H 0.6305 0.4522 0.6588 0.116 Uiso 0.614(11) 1 calc R U P A 1
H21 H 0.6076 0.4833 0.7290 0.116 Uiso 0.614(11) 1 calc R U P A 1
H22 H 0.6770 0.5055 0.6656 0.116 Uiso 0.614(11) 1 calc R U P A 1
C45 C 0.7481(13) 0.5111(5) 0.8343(8) 0.074(5) Uani 0.614(11) 1 d D . P A 1
H23 H 0.7833 0.5344 0.8703 0.089 Uiso 0.614(11) 1 calc R U P A 1
H24 H 0.6878 0.5278 0.8013 0.089 Uiso 0.614(11) 1 calc R U P A 1
C46 C 0.688(4) 0.4728(12) 0.875(2) 0.100(13) Uani 0.614(11) 1 d D . P A 1
H25 H 0.6276 0.4873 0.9030 0.121 Uiso 0.614(11) 1 calc R U P A 1
H26 H 0.6502 0.4500 0.8404 0.121 Uiso 0.614(11) 1 calc R U P A 1
H27 H 0.7460 0.4567 0.9095 0.121 Uiso 0.614(11) 1 calc R U P A 1
C47 C 0.8764(14) 0.5368(4) 0.7486(7) 0.066(4) Uani 0.614(11) 1 d D . P A 1
H28 H 0.9026 0.5615 0.7849 0.080 Uiso 0.614(11) 1 calc R U P A 1
H29 H 0.8055 0.5487 0.7188 0.080 Uiso 0.614(11) 1 calc R U P A 1
C48 C 0.9735(18) 0.5281(8) 0.6988(12) 0.088(6) Uani 0.614(11) 1 d D . P A 1
H30 H 0.9909 0.5576 0.6741 0.105 Uiso 0.614(11) 1 calc R U P A 1
H31 H 1.0445 0.5170 0.7282 0.105 Uiso 0.614(11) 1 calc R U P A 1
H32 H 0.9474 0.5042 0.6622 0.105 Uiso 0.614(11) 1 calc R U P A 1
C41B C 0.917(2) 0.5254(8) 0.8436(14) 0.091(9) Uani 0.386(11) 1 d D . P A 2
H13B H 0.9477 0.5509 0.8138 0.109 Uiso 0.386(11) 1 calc R U P A 2
H14B H 0.8590 0.5404 0.8728 0.109 Uiso 0.386(11) 1 calc R U P A 2
C42B C 1.021(5) 0.511(2) 0.899(3) 0.12(2) Uani 0.386(11) 1 d D U P A 2
H15B H 1.0498 0.5390 0.9272 0.150 Uiso 0.386(11) 1 calc R U P A 2
H16B H 0.9944 0.4874 0.9330 0.150 Uiso 0.386(11) 1 calc R U P A 2
H17B H 1.0841 0.4980 0.8733 0.150 Uiso 0.386(11) 1 calc R U P A 2
C43B C 0.755(2) 0.5196(10) 0.7408(13) 0.100(12) Uani 0.386(11) 1 d D . P A 2
H18B H 0.7919 0.5470 0.7186 0.120 Uiso 0.386(11) 1 calc R U P A 2
H19B H 0.6925 0.5312 0.7697 0.120 Uiso 0.386(11) 1 calc R U P A 2
C44B C 0.704(5) 0.4857(17) 0.681(2) 0.10(2) Uani 0.386(11) 1 d D . P A 2
H20B H 0.6445 0.5022 0.6487 0.124 Uiso 0.386(11) 1 calc R U P A 2
H21B H 0.7672 0.4745 0.6532 0.124 Uiso 0.386(11) 1 calc R U P A 2
H22B H 0.6683 0.4588 0.7041 0.124 Uiso 0.386(11) 1 calc R U P A 2
C45B C 0.817(3) 0.4521(7) 0.8375(13) 0.083(9) Uani 0.386(11) 1 d D . P A 2
H23B H 0.8894 0.4433 0.8690 0.099 Uiso 0.386(11) 1 calc R U P A 2
H24B H 0.7928 0.4245 0.8066 0.099 Uiso 0.386(11) 1 calc R U P A 2
C46B C 0.720(5) 0.464(2) 0.886(4) 0.093(17) Uani 0.386(11) 1 d D U P A 2
H25B H 0.7056 0.4364 0.9164 0.112 Uiso 0.386(11) 1 calc R U P A 2
H26B H 0.7445 0.4907 0.9176 0.112 Uiso 0.386(11) 1 calc R U P A 2
H27B H 0.6479 0.4719 0.8551 0.112 Uiso 0.386(11) 1 calc R U P A 2
C47B C 0.948(2) 0.4718(9) 0.7513(15) 0.099(10) Uani 0.386(11) 1 d D . P A 2
H28B H 1.0053 0.4583 0.7900 0.119 Uiso 0.386(11) 1 calc R U P A 2
H29B H 0.9175 0.4453 0.7198 0.119 Uiso 0.386(11) 1 calc R U P A 2
C48B C 1.015(4) 0.5055(13) 0.705(2) 0.128(17) Uani 0.386(11) 1 d D U P A 2
H30B H 1.0782 0.4882 0.6838 0.153 Uiso 0.386(11) 1 calc R U P A 2
H31B H 0.9605 0.5183 0.6647 0.153 Uiso 0.386(11) 1 calc R U P A 2
H32B H 1.0487 0.5314 0.7352 0.153 Uiso 0.386(11) 1 calc R U P A 2
C51 C 0.609(2) 0.7406(5) 0.9033(11) 0.080(6) Uani 0.501(12) 1 d D . P B 1
H33 H 0.5569 0.7375 0.8570 0.096 Uiso 0.501(12) 1 calc R U P B 1
H34 H 0.6792 0.7208 0.8992 0.096 Uiso 0.501(12) 1 calc R U P B 1
C52 C 0.545(2) 0.7223(11) 0.9653(14) 0.124(10) Uani 0.501(12) 1 d D . P B 1
H35 H 0.5226 0.6892 0.9559 0.149 Uiso 0.501(12) 1 calc R U P B 1
H36 H 0.5961 0.7244 1.0113 0.149 Uiso 0.501(12) 1 calc R U P B 1
H37 H 0.4738 0.7412 0.9691 0.149 Uiso 0.501(12) 1 calc R U P B 1
C53 C 0.710(2) 0.7980(8) 0.8430(10) 0.101(8) Uani 0.501(12) 1 d D . P B 1
H38 H 0.6501 0.8019 0.8005 0.122 Uiso 0.501(12) 1 calc R U P B 1
H39 H 0.7549 0.7689 0.8353 0.122 Uiso 0.501(12) 1 calc R U P B 1
C54 C 0.794(4) 0.8405(15) 0.8473(17) 0.115(16) Uani 0.501(12) 1 d D U P B 1
H40 H 0.8316 0.8427 0.8018 0.138 Uiso 0.501(12) 1 calc R U P B 1
H41 H 0.7490 0.8695 0.8540 0.138 Uiso 0.501(12) 1 calc R U P B 1
H42 H 0.8538 0.8365 0.8888 0.138 Uiso 0.501(12) 1 calc R U P B 1
C55 C 0.7461(17) 0.7890(8) 0.9764(11) 0.092(8) Uani 0.501(12) 1 d D . P B 1
H43 H 0.7979 0.8169 0.9741 0.110 Uiso 0.501(12) 1 calc R U P B 1
H44 H 0.7090 0.7914 1.0228 0.110 Uiso 0.501(12) 1 calc R U P B 1
C56 C 0.824(4) 0.7452(14) 0.981(3) 0.13(2) Uani 0.501(12) 1 d D U P B 1
H45 H 0.8820 0.7476 1.0240 0.155 Uiso 0.501(12) 1 calc R U P B 1
H46 H 0.7751 0.7171 0.9856 0.155 Uiso 0.501(12) 1 calc R U P B 1
H47 H 0.8645 0.7427 0.9366 0.155 Uiso 0.501(12) 1 calc R U P B 1
C57 C 0.5566(19) 0.8272(9) 0.9297(13) 0.106(8) Uani 0.501(12) 1 d D U P B 1
H48 H 0.5917 0.8591 0.9366 0.127 Uiso 0.501(12) 1 calc R U P B 1
H49 H 0.5237 0.8180 0.9756 0.127 Uiso 0.501(12) 1 calc R U P B 1
C58 C 0.457(3) 0.8280(15) 0.8648(18) 0.134(16) Uani 0.501(12) 1 d D U P B 1
H50 H 0.3959 0.8507 0.8756 0.160 Uiso 0.501(12) 1 calc R U P B 1
H51 H 0.4896 0.8374 0.8197 0.160 Uiso 0.501(12) 1 calc R U P B 1
H52 H 0.4218 0.7965 0.8586 0.160 Uiso 0.501(12) 1 calc R U P B 1
C51B C 0.5825(17) 0.8015(8) 0.9804(9) 0.077(6) Uani 0.499(12) 1 d D . P B 2
H33B H 0.5477 0.8336 0.9764 0.093 Uiso 0.499(12) 1 calc R U P B 2
H34B H 0.6409 0.8014 1.0242 0.093 Uiso 0.499(12) 1 calc R U P B 2
C52B C 0.485(3) 0.7664(12) 0.9935(15) 0.143(12) Uani 0.499(12) 1 d D U P B 2
H35B H 0.4492 0.7753 1.0380 0.172 Uiso 0.499(12) 1 calc R U P B 2
H36B H 0.4246 0.7669 0.9515 0.172 Uiso 0.499(12) 1 calc R U P B 2
H37B H 0.5181 0.7346 0.9994 0.172 Uiso 0.499(12) 1 calc R U P B 2
C53B C 0.7205(19) 0.8392(7) 0.9141(11) 0.090(7) Uani 0.499(12) 1 d D . P B 2
H38B H 0.6698 0.8655 0.9276 0.108 Uiso 0.499(12) 1 calc R U P B 2
H39B H 0.7867 0.8366 0.9530 0.108 Uiso 0.499(12) 1 calc R U P B 2
C54B C 0.770(4) 0.8521(17) 0.842(2) 0.14(2) Uani 0.499(12) 1 d D . P B 2
H40B H 0.8144 0.8817 0.8487 0.165 Uiso 0.499(12) 1 calc R U P B 2
H41B H 0.8229 0.8268 0.8290 0.165 Uiso 0.499(12) 1 calc R U P B 2
H42B H 0.7056 0.8558 0.8035 0.165 Uiso 0.499(12) 1 calc R U P B 2
C55B C 0.731(2) 0.7524(9) 0.9058(16) 0.130(10) Uani 0.499(12) 1 d D U P B 2
H43B H 0.7530 0.7512 0.8550 0.155 Uiso 0.499(12) 1 calc R U P B 2
H44B H 0.6907 0.7224 0.9156 0.155 Uiso 0.499(12) 1 calc R U P B 2
C56B C 0.842(3) 0.7573(15) 0.959(2) 0.108(14) Uani 0.499(12) 1 d D U P B 2
H45B H 0.8944 0.7304 0.9533 0.130 Uiso 0.499(12) 1 calc R U P B 2
H46B H 0.8830 0.7866 0.9492 0.130 Uiso 0.499(12) 1 calc R U P B 2
H47B H 0.8206 0.7579 1.0097 0.130 Uiso 0.499(12) 1 calc R U P B 2
C57B C 0.5551(15) 0.8004(8) 0.8464(8) 0.081(7) Uani 0.499(12) 1 d D . P B 2
H48B H 0.4992 0.7736 0.8450 0.097 Uiso 0.499(12) 1 calc R U P B 2
H49B H 0.5962 0.7984 0.8014 0.097 Uiso 0.499(12) 1 calc R U P B 2
C58B C 0.482(4) 0.8470(12) 0.842(2) 0.148(19) Uani 0.499(12) 1 d D U P B 2
H50B H 0.4269 0.8469 0.7975 0.178 Uiso 0.499(12) 1 calc R U P B 2
H51B H 0.4373 0.8492 0.8851 0.178 Uiso 0.499(12) 1 calc R U P B 2
H52B H 0.5348 0.8741 0.8414 0.178 Uiso 0.499(12) 1 calc R U P B 2
C61 C 0.3255(16) 0.4985(6) 0.7851(11) 0.167(8) Uani 1 1 d D . . . .
C62 C 0.3758(15) 0.5320(6) 0.7402(9) 0.162(7) Uani 1 1 d D . . . .
H80 H 0.3132 0.5510 0.7140 0.195 Uiso 1 1 calc R U . . .
H81 H 0.4198 0.5155 0.7046 0.195 Uiso 1 1 calc R U . . .
H82 H 0.4292 0.5527 0.7707 0.195 Uiso 1 1 calc R U . . .
C101 C 1.1848(9) 0.6030(5) 0.5882(6) 0.101(4) Uani 1 1 d . . . . .
H53 H 1.1953 0.5689 0.5954 0.121 Uiso 1 1 calc R U . . .
H54 H 1.2587 0.6192 0.6041 0.121 Uiso 1 1 calc R U . . .
H55 H 1.1228 0.6142 0.6172 0.121 Uiso 1 1 calc R U . . .
C102 C 1.1337(11) 0.6646(4) 0.4954(8) 0.108(4) Uani 1 1 d . . . . .
H56 H 1.0718 0.6761 0.5243 0.130 Uiso 1 1 calc R U . . .
H57 H 1.2075 0.6810 0.5109 0.130 Uiso 1 1 calc R U . . .
H58 H 1.1110 0.6709 0.4433 0.130 Uiso 1 1 calc R U . . .
C103 C 1.2448(10) 0.5949(4) 0.4628(6) 0.096(3) Uani 1 1 d . . . . .
H59 H 1.2546 0.5609 0.4709 0.116 Uiso 1 1 calc R U . . .
H60 H 1.2224 0.6010 0.4106 0.116 Uiso 1 1 calc R U . . .
H61 H 1.3190 0.6111 0.4782 0.116 Uiso 1 1 calc R U . . .
C201 C 1.2181(16) 0.6926(8) 0.9287(12) 0.209(10) Uani 1 1 d . U . . .
H62 H 1.1464 0.7080 0.9065 0.251 Uiso 1 1 calc R U . . .
H63 H 1.2304 0.7007 0.9809 0.251 Uiso 1 1 calc R U . . .
H64 H 1.2856 0.7034 0.9042 0.251 Uiso 1 1 calc R U . . .
C202 C 1.1934(12) 0.6295(6) 0.8383(7) 0.123(5) Uani 1 1 d . U . . .
H65 H 1.1853 0.5952 0.8334 0.147 Uiso 1 1 calc R U . . .
H66 H 1.1233 0.6449 0.8137 0.147 Uiso 1 1 calc R U . . .
H67 H 1.2632 0.6399 0.8157 0.147 Uiso 1 1 calc R U . . .
C203 C 1.3139(13) 0.6176(9) 0.9540(10) 0.235(11) Uani 1 1 d . U . . .
H68 H 1.3028 0.5835 0.9476 0.282 Uiso 1 1 calc R U . . .
H69 H 1.3823 0.6277 0.9297 0.282 Uiso 1 1 calc R U . . .
H70 H 1.3270 0.6250 1.0064 0.282 Uiso 1 1 calc R U . . .
C301 C 0.0974(10) 0.7367(4) 0.6818(9) 0.120(5) Uani 1 1 d . U . . .
H71 H 0.1339 0.7306 0.6366 0.144 Uiso 1 1 calc R U . . .
H72 H 0.1420 0.7204 0.7228 0.144 Uiso 1 1 calc R U . . .
H73 H 0.0162 0.7251 0.6764 0.144 Uiso 1 1 calc R U . . .
C302 C 0.0156(12) 0.8074(7) 0.6293(14) 0.226(11) Uani 1 1 d . U . . .
H74 H 0.0499 0.8000 0.5838 0.271 Uiso 1 1 calc R U . . .
H75 H -0.0621 0.7926 0.6284 0.271 Uiso 1 1 calc R U . . .
H76 H 0.0075 0.8417 0.6339 0.271 Uiso 1 1 calc R U . . .
C303 C 0.0452(15) 0.7993(7) 0.7619(12) 0.228(11) Uani 1 1 d . U . . .
H77 H 0.0471 0.8336 0.7694 0.274 Uiso 1 1 calc R U . . .
H78 H -0.0366 0.7883 0.7574 0.274 Uiso 1 1 calc R U . . .
H79 H 0.0892 0.7837 0.8038 0.274 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 S31 2.371(2) . ?
W1 S11 2.385(2) . ?
W1 S21 2.386(2) . ?
W1 S22 2.3862(19) . ?
W1 S12 2.396(2) . ?
W1 S32 2.3968(19) . ?
S11 C11 1.758(8) . ?
S12 C12 1.755(8) . ?
S21 C21 1.777(8) . ?
S22 C22 1.768(7) . ?
S31 C31 1.747(8) . ?
S32 C32 1.768(8) . ?
O1 C17 1.214(10) . ?
O2 C27 1.202(11) . ?
O3 C37 1.208(11) . ?
N1 C17 1.332(10) . ?
N1 C13 1.424(10) . ?
N1 H1 0.8800 . ?
N2 C27 1.329(12) . ?
N2 C23 1.385(10) . ?
N2 H2 0.8800 . ?
N3 C37 1.370(11) . ?
N3 C33 1.426(10) . ?
N3 H3 0.8800 . ?
N4 C41 1.470(12) . ?
N4 C43B 1.482(15) . ?
N4 C47 1.501(11) . ?
N4 C45B 1.519(14) . ?
N4 C41B 1.540(15) . ?
N4 C45 1.541(12) . ?
N4 C47B 1.544(15) . ?
N4 C43 1.547(12) . ?
N5 C57 1.482(14) . ?
N5 C55B 1.500(14) . ?
N5 C51B 1.530(13) . ?
N5 C53 1.531(14) . ?
N5 C55 1.538(13) . ?
N5 C57B 1.548(13) . ?
N5 C51 1.550(13) . ?
N5 C53B 1.551(14) . ?
N6 C61 1.169(15) . ?
C11 C16 1.397(11) . ?
C11 C12 1.399(10) . ?
C12 C13 1.405(11) . ?
C13 C14 1.383(11) . ?
C14 C15 1.400(12) . ?
C14 H4 0.9500 . ?
C15 C16 1.364(12) . ?
C15 H5 0.9500 . ?
C16 H6 0.9500 . ?
C17 C18 1.552(12) . ?
C18 C102 1.481(13) . ?
C18 C103 1.508(13) . ?
C18 C101 1.531(14) . ?
C21 C26 1.375(11) . ?
C21 C22 1.389(11) . ?
C22 C23 1.401(11) . ?
C23 C24 1.380(11) . ?
C24 C25 1.391(12) . ?
C24 H7 0.9500 . ?
C25 C26 1.377(12) . ?
C25 H8 0.9500 . ?
C26 H9 0.9500 . ?
C27 C28 1.578(16) . ?
C28 C201 1.41(2) . ?
C28 C203 1.498(18) . ?
C28 C202 1.555(18) . ?
C31 C32 1.384(10) . ?
C31 C36 1.395(11) . ?
C32 C33 1.410(11) . ?
C33 C34 1.365(12) . ?
C34 C35 1.404(13) . ?
C34 H10 0.9500 . ?
C35 C36 1.389(12) . ?
C35 H11 0.9500 . ?
C36 H12 0.9500 . ?
C37 C38 1.511(13) . ?
C38 C303 1.433(19) . ?
C38 C301 1.476(14) . ?
C38 C302 1.57(2) . ?
C41 C42 1.542(19) . ?
C41 H13 0.9900 . ?
C41 H14 0.9900 . ?
C42 H15 0.9800 . ?
C42 H16 0.9800 . ?
C42 H17 0.9800 . ?
C43 C44 1.515(19) . ?
C43 H18 0.9900 . ?
C43 H19 0.9900 . ?
C44 H20 0.9800 . ?
C44 H21 0.9800 . ?
C44 H22 0.9800 . ?
C45 C46 1.525(19) . ?
C45 H23 0.9900 . ?
C45 H24 0.9900 . ?
C46 H25 0.9800 . ?
C46 H26 0.9800 . ?
C46 H27 0.9800 . ?
C47 C48 1.526(16) . ?
C47 H28 0.9900 . ?
C47 H29 0.9900 . ?
C48 H30 0.9800 . ?
C48 H31 0.9800 . ?
C48 H32 0.9800 . ?
C41B C42B 1.54(2) . ?
C41B H13B 0.9900 . ?
C41B H14B 0.9900 . ?
C42B H15B 0.9800 . ?
C42B H16B 0.9800 . ?
C42B H17B 0.9800 . ?
C43B C44B 1.52(2) . ?
C43B H18B 0.9900 . ?
C43B H19B 0.9900 . ?
C44B H20B 0.9800 . ?
C44B H21B 0.9800 . ?
C44B H22B 0.9800 . ?
C45B C46B 1.53(2) . ?
C45B H23B 0.9900 . ?
C45B H24B 0.9900 . ?
C46B H25B 0.9800 . ?
C46B H26B 0.9800 . ?
C46B H27B 0.9800 . ?
C47B C48B 1.535(19) . ?
C47B H28B 0.9900 . ?
C47B H29B 0.9900 . ?
C48B H30B 0.9800 . ?
C48B H31B 0.9800 . ?
C48B H32B 0.9800 . ?
C51 C52 1.505(18) . ?
C51 H33 0.9900 . ?
C51 H34 0.9900 . ?
C52 H35 0.9800 . ?
C52 H36 0.9800 . ?
C52 H37 0.9800 . ?
C53 C54 1.53(2) . ?
C53 H38 0.9900 . ?
C53 H39 0.9900 . ?
C54 H40 0.9800 . ?
C54 H41 0.9800 . ?
C54 H42 0.9800 . ?
C55 C56 1.52(2) . ?
C55 H43 0.9900 . ?
C55 H44 0.9900 . ?
C56 H45 0.9800 . ?
C56 H46 0.9800 . ?
C56 H47 0.9800 . ?
C57 C58 1.564(19) . ?
C57 H48 0.9900 . ?
C57 H49 0.9900 . ?
C58 H50 0.9800 . ?
C58 H51 0.9800 . ?
C58 H52 0.9800 . ?
C51B C52B 1.532(18) . ?
C51B H33B 0.9900 . ?
C51B H34B 0.9900 . ?
C52B H35B 0.9800 . ?
C52B H36B 0.9800 . ?
C52B H37B 0.9800 . ?
C53B C54B 1.527(19) . ?
C53B H38B 0.9900 . ?
C53B H39B 0.9900 . ?
C54B H40B 0.9800 . ?
C54B H41B 0.9800 . ?
C54B H42B 0.9800 . ?
C55B C56B 1.53(2) . ?
C55B H43B 0.9900 . ?
C55B H44B 0.9900 . ?
C56B H45B 0.9800 . ?
C56B H46B 0.9800 . ?
C56B H47B 0.9800 . ?
C57B C58B 1.561(19) . ?
C57B H48B 0.9900 . ?
C57B H49B 0.9900 . ?
C58B H50B 0.9800 . ?
C58B H51B 0.9800 . ?
C58B H52B 0.9800 . ?
C61 C62 1.415(13) . ?
C62 H80 0.9800 . ?
C62 H81 0.9800 . ?
C62 H82 0.9800 . ?
C101 H53 0.9800 . ?
C101 H54 0.9800 . ?
C101 H55 0.9800 . ?
C102 H56 0.9800 . ?
C102 H57 0.9800 . ?
C102 H58 0.9800 . ?
C103 H59 0.9800 . ?
C103 H60 0.9800 . ?
C103 H61 0.9800 . ?
C201 H62 0.9800 . ?
C201 H63 0.9800 . ?
C201 H64 0.9800 . ?
C202 H65 0.9800 . ?
C202 H66 0.9800 . ?
C202 H67 0.9800 . ?
C203 H68 0.9800 . ?
C203 H69 0.9800 . ?
C203 H70 0.9800 . ?
C301 H71 0.9800 . ?
C301 H72 0.9800 . ?
C301 H73 0.9800 . ?
C302 H74 0.9800 . ?
C302 H75 0.9800 . ?
C302 H76 0.9800 . ?
C303 H77 0.9800 . ?
C303 H78 0.9800 . ?
C303 H79 0.9800 . ?

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
S31 W1 S11 129.60(7) . . ?
S31 W1 S21 137.91(9) . . ?
S11 W1 S21 85.94(8) . . ?
S31 W1 S22 82.73(7) . . ?
S11 W1 S22 138.79(7) . . ?
S21 W1 S22 80.68(7) . . ?
S31 W1 S12 81.98(8) . . ?
S11 W1 S12 80.85(7) . . ?
S21 W1 S12 131.72(9) . . ?
S22 W1 S12 79.61(7) . . ?
S31 W1 S32 81.14(7) . . ?
S11 W1 S32 83.38(7) . . ?
S21 W1 S32 81.95(8) . . ?
S22 W1 S32 132.15(7) . . ?
S12 W1 S32 141.03(8) . . ?
C11 S11 W1 110.7(3) . . ?
C12 S12 W1 110.5(3) . . ?
C21 S21 W1 111.0(3) . . ?
C22 S22 W1 110.8(3) . . ?
C31 S31 W1 111.1(3) . . ?
C32 S32 W1 109.3(3) . . ?
C17 N1 C13 132.3(7) . . ?
C17 N1 H1 113.8 . . ?
C13 N1 H1 113.8 . . ?
C27 N2 C23 129.1(8) . . ?
C27 N2 H2 115.4 . . ?
C23 N2 H2 115.4 . . ?
C37 N3 C33 127.4(8) . . ?
C37 N3 H3 116.3 . . ?
C33 N3 H3 116.3 . . ?
C41 N4 C47 117.9(11) . . ?
C43B N4 C45B 124.3(17) . . ?
C43B N4 C41B 112.3(16) . . ?
C45B N4 C41B 101.3(16) . . ?
C41 N4 C45 116.1(11) . . ?
C47 N4 C45 102.2(9) . . ?
C43B N4 C47B 116.7(16) . . ?
C45B N4 C47B 100.2(16) . . ?
C41B N4 C47B 97.9(16) . . ?
C41 N4 C43 107.9(10) . . ?
C47 N4 C43 107.8(10) . . ?
C45 N4 C43 103.8(10) . . ?
C55B N5 C51B 123.8(17) . . ?
C57 N5 C53 120.4(16) . . ?
C57 N5 C55 111.3(12) . . ?
C53 N5 C55 106.1(15) . . ?
C55B N5 C57B 115.2(13) . . ?
C51B N5 C57B 105.3(11) . . ?
C57 N5 C51 116.7(15) . . ?
C53 N5 C51 98.5(12) . . ?
C55 N5 C51 101.4(13) . . ?
C55B N5 C53B 107.8(17) . . ?
C51B N5 C53B 99.0(12) . . ?
C57B N5 C53B 102.6(13) . . ?
C16 C11 C12 118.7(7) . . ?
C16 C11 S11 122.3(6) . . ?
C12 C11 S11 119.0(6) . . ?
C11 C12 C13 119.4(7) . . ?
C11 C12 S12 118.9(6) . . ?
C13 C12 S12 121.7(6) . . ?
C14 C13 C12 121.4(8) . . ?
C14 C13 N1 123.2(7) . . ?
C12 C13 N1 115.4(7) . . ?
C13 C14 C15 118.1(8) . . ?
C13 C14 H4 121.0 . . ?
C15 C14 H4 121.0 . . ?
C16 C15 C14 121.3(8) . . ?
C16 C15 H5 119.3 . . ?
C14 C15 H5 119.3 . . ?
C15 C16 C11 121.1(8) . . ?
C15 C16 H6 119.5 . . ?
C11 C16 H6 119.5 . . ?
O1 C17 N1 122.8(9) . . ?
O1 C17 C18 121.7(8) . . ?
N1 C17 C18 115.5(7) . . ?
C102 C18 C103 110.2(9) . . ?
C102 C18 C101 110.0(9) . . ?
C103 C18 C101 109.0(8) . . ?
C102 C18 C17 108.7(8) . . ?
C103 C18 C17 108.5(8) . . ?
C101 C18 C17 110.4(8) . . ?
C26 C21 C22 119.1(8) . . ?
C26 C21 S21 122.6(7) . . ?
C22 C21 S21 118.2(6) . . ?
C21 C22 C23 120.5(7) . . ?
C21 C22 S22 119.1(6) . . ?
C23 C22 S22 120.4(6) . . ?
C24 C23 N2 123.3(8) . . ?
C24 C23 C22 119.6(8) . . ?
N2 C23 C22 117.1(7) . . ?
C23 C24 C25 119.5(8) . . ?
C23 C24 H7 120.3 . . ?
C25 C24 H7 120.3 . . ?
C26 C25 C24 120.5(8) . . ?
C26 C25 H8 119.8 . . ?
C24 C25 H8 119.8 . . ?
C21 C26 C25 120.8(9) . . ?
C21 C26 H9 119.6 . . ?
C25 C26 H9 119.6 . . ?
O2 C27 N2 125.6(10) . . ?
O2 C27 C28 120.3(10) . . ?
N2 C27 C28 114.1(9) . . ?
C201 C28 C203 111.7(16) . . ?
C201 C28 C202 110.0(13) . . ?
C203 C28 C202 105.7(15) . . ?
C201 C28 C27 111.0(14) . . ?
C203 C28 C27 109.5(11) . . ?
C202 C28 C27 108.7(11) . . ?
C32 C31 C36 119.9(7) . . ?
C32 C31 S31 118.8(6) . . ?
C36 C31 S31 121.4(6) . . ?
C31 C32 C33 119.0(7) . . ?
C31 C32 S32 119.7(6) . . ?
C33 C32 S32 121.3(6) . . ?
C34 C33 C32 121.2(8) . . ?
C34 C33 N3 121.3(8) . . ?
C32 C33 N3 117.5(8) . . ?
C33 C34 C35 119.9(8) . . ?
C33 C34 H10 120.1 . . ?
C35 C34 H10 120.1 . . ?
C36 C35 C34 119.2(9) . . ?
C36 C35 H11 120.4 . . ?
C34 C35 H11 120.4 . . ?
C35 C36 C31 120.8(8) . . ?
C35 C36 H12 119.6 . . ?
C31 C36 H12 119.6 . . ?
O3 C37 N3 121.9(9) . . ?
O3 C37 C38 121.5(9) . . ?
N3 C37 C38 116.6(8) . . ?
C303 C38 C301 112.1(12) . . ?
C303 C38 C37 110.8(11) . . ?
C301 C38 C37 116.1(8) . . ?
C303 C38 C302 108.2(14) . . ?
C301 C38 C302 102.3(13) . . ?
C37 C38 C302 106.4(10) . . ?
N4 C41 C42 109.3(15) . . ?
N4 C41 H13 109.8 . . ?
C42 C41 H13 109.8 . . ?
N4 C41 H14 109.8 . . ?
C42 C41 H14 109.8 . . ?
H13 C41 H14 108.3 . . ?
C41 C42 H15 109.5 . . ?
C41 C42 H16 109.5 . . ?
H15 C42 H16 109.5 . . ?
C41 C42 H17 109.5 . . ?
H15 C42 H17 109.5 . . ?
H16 C42 H17 109.5 . . ?
C44 C43 N4 117.7(15) . . ?
C44 C43 H18 107.9 . . ?
N4 C43 H18 107.9 . . ?
C44 C43 H19 107.9 . . ?
N4 C43 H19 107.9 . . ?
H18 C43 H19 107.2 . . ?
C43 C44 H20 109.5 . . ?
C43 C44 H21 109.5 . . ?
H20 C44 H21 109.5 . . ?
C43 C44 H22 109.5 . . ?
H20 C44 H22 109.5 . . ?
H21 C44 H22 109.5 . . ?
C46 C45 N4 114.8(16) . . ?
C46 C45 H23 108.6 . . ?
N4 C45 H23 108.6 . . ?
C46 C45 H24 108.6 . . ?
N4 C45 H24 108.6 . . ?
H23 C45 H24 107.5 . . ?
C45 C46 H25 109.5 . . ?
C45 C46 H26 109.5 . . ?
H25 C46 H26 109.5 . . ?
C45 C46 H27 109.5 . . ?
H25 C46 H27 109.5 . . ?
H26 C46 H27 109.5 . . ?
N4 C47 C48 112.5(12) . . ?
N4 C47 H28 109.1 . . ?
C48 C47 H28 109.1 . . ?
N4 C47 H29 109.1 . . ?
C48 C47 H29 109.1 . . ?
H28 C47 H29 107.8 . . ?
C47 C48 H30 109.5 . . ?
C47 C48 H31 109.5 . . ?
H30 C48 H31 109.5 . . ?
C47 C48 H32 109.5 . . ?
H30 C48 H32 109.5 . . ?
H31 C48 H32 109.5 . . ?
C42B C41B N4 127(3) . . ?
C42B C41B H13B 105.5 . . ?
N4 C41B H13B 105.5 . . ?
C42B C41B H14B 105.5 . . ?
N4 C41B H14B 105.5 . . ?
H13B C41B H14B 106.1 . . ?
C41B C42B H15B 109.5 . . ?
C41B C42B H16B 109.5 . . ?
H15B C42B H16B 109.5 . . ?
C41B C42B H17B 109.5 . . ?
H15B C42B H17B 109.5 . . ?
H16B C42B H17B 109.5 . . ?
N4 C43B C44B 107(2) . . ?
N4 C43B H18B 110.3 . . ?
C44B C43B H18B 110.3 . . ?
N4 C43B H19B 110.3 . . ?
C44B C43B H19B 110.3 . . ?
H18B C43B H19B 108.5 . . ?
C43B C44B H20B 109.5 . . ?
C43B C44B H21B 109.5 . . ?
H20B C44B H21B 109.5 . . ?
C43B C44B H22B 109.5 . . ?
H20B C44B H22B 109.5 . . ?
H21B C44B H22B 109.5 . . ?
N4 C45B C46B 113(2) . . ?
N4 C45B H23B 109.1 . . ?
C46B C45B H23B 109.1 . . ?
N4 C45B H24B 109.1 . . ?
C46B C45B H24B 109.1 . . ?
H23B C45B H24B 107.8 . . ?
C45B C46B H25B 109.5 . . ?
C45B C46B H26B 109.5 . . ?
H25B C46B H26B 109.5 . . ?
C45B C46B H27B 109.5 . . ?
H25B C46B H27B 109.5 . . ?
H26B C46B H27B 109.5 . . ?
C48B C47B N4 117(2) . . ?
C48B C47B H28B 108.1 . . ?
N4 C47B H28B 108.1 . . ?
C48B C47B H29B 108.1 . . ?
N4 C47B H29B 108.1 . . ?
H28B C47B H29B 107.3 . . ?
C47B C48B H30B 109.5 . . ?
C47B C48B H31B 109.5 . . ?
H30B C48B H31B 109.5 . . ?
C47B C48B H32B 109.5 . . ?
H30B C48B H32B 109.5 . . ?
H31B C48B H32B 109.5 . . ?
C52 C51 N5 113.6(16) . . ?
C52 C51 H33 108.8 . . ?
N5 C51 H33 108.8 . . ?
C52 C51 H34 108.8 . . ?
N5 C51 H34 108.8 . . ?
H33 C51 H34 107.7 . . ?
C51 C52 H35 109.5 . . ?
C51 C52 H36 109.5 . . ?
H35 C52 H36 109.5 . . ?
C51 C52 H37 109.5 . . ?
H35 C52 H37 109.5 . . ?
H36 C52 H37 109.5 . . ?
N5 C53 C54 111.7(15) . . ?
N5 C53 H38 109.3 . . ?
C54 C53 H38 109.3 . . ?
N5 C53 H39 109.3 . . ?
C54 C53 H39 109.3 . . ?
H38 C53 H39 107.9 . . ?
C53 C54 H40 109.5 . . ?
C53 C54 H41 109.5 . . ?
H40 C54 H41 109.5 . . ?
C53 C54 H42 109.5 . . ?
H40 C54 H42 109.5 . . ?
H41 C54 H42 109.5 . . ?
C56 C55 N5 118(2) . . ?
C56 C55 H43 107.7 . . ?
N5 C55 H43 107.7 . . ?
C56 C55 H44 107.7 . . ?
N5 C55 H44 107.7 . . ?
H43 C55 H44 107.1 . . ?
C55 C56 H45 109.5 . . ?
C55 C56 H46 109.5 . . ?
H45 C56 H46 109.5 . . ?
C55 C56 H47 109.5 . . ?
H45 C56 H47 109.5 . . ?
H46 C56 H47 109.5 . . ?
N5 C57 C58 109.1(17) . . ?
N5 C57 H48 109.9 . . ?
C58 C57 H48 109.9 . . ?
N5 C57 H49 109.9 . . ?
C58 C57 H49 109.9 . . ?
H48 C57 H49 108.3 . . ?
C57 C58 H50 109.5 . . ?
C57 C58 H51 109.5 . . ?
H50 C58 H51 109.5 . . ?
C57 C58 H52 109.5 . . ?
H50 C58 H52 109.5 . . ?
H51 C58 H52 109.5 . . ?
N5 C51B C52B 116.4(18) . . ?
N5 C51B H33B 108.2 . . ?
C52B C51B H33B 108.2 . . ?
N5 C51B H34B 108.2 . . ?
C52B C51B H34B 108.2 . . ?
H33B C51B H34B 107.3 . . ?
C51B C52B H35B 109.5 . . ?
C51B C52B H36B 109.5 . . ?
H35B C52B H36B 109.5 . . ?
C51B C52B H37B 109.5 . . ?
H35B C52B H37B 109.5 . . ?
H36B C52B H37B 109.5 . . ?
C54B C53B N5 115.7(19) . . ?
C54B C53B H38B 108.4 . . ?
N5 C53B H38B 108.4 . . ?
C54B C53B H39B 108.4 . . ?
N5 C53B H39B 108.4 . . ?
H38B C53B H39B 107.4 . . ?
C53B C54B H40B 109.5 . . ?
C53B C54B H41B 109.5 . . ?
H40B C54B H41B 109.5 . . ?
C53B C54B H42B 109.5 . . ?
H40B C54B H42B 109.5 . . ?
H41B C54B H42B 109.5 . . ?
N5 C55B C56B 112(2) . . ?
N5 C55B H43B 109.3 . . ?
C56B C55B H43B 109.3 . . ?
N5 C55B H44B 109.3 . . ?
C56B C55B H44B 109.3 . . ?
H43B C55B H44B 108.0 . . ?
C55B C56B H45B 109.5 . . ?
C55B C56B H46B 109.5 . . ?
H45B C56B H46B 109.5 . . ?
C55B C56B H47B 109.5 . . ?
H45B C56B H47B 109.5 . . ?
H46B C56B H47B 109.5 . . ?
N5 C57B C58B 118(2) . . ?
N5 C57B H48B 107.7 . . ?
C58B C57B H48B 107.7 . . ?
N5 C57B H49B 107.7 . . ?
C58B C57B H49B 107.7 . . ?
H48B C57B H49B 107.1 . . ?
C57B C58B H50B 109.5 . . ?
C57B C58B H51B 109.5 . . ?
H50B C58B H51B 109.5 . . ?
C57B C58B H52B 109.5 . . ?
H50B C58B H52B 109.5 . . ?
H51B C58B H52B 109.5 . . ?
N6 C61 C62 168(3) . . ?
C61 C62 H80 109.5 . . ?
C61 C62 H81 109.5 . . ?
H80 C62 H81 109.5 . . ?
C61 C62 H82 109.5 . . ?
H80 C62 H82 109.5 . . ?
H81 C62 H82 109.5 . . ?
C18 C101 H53 109.5 . . ?
C18 C101 H54 109.5 . . ?
H53 C101 H54 109.5 . . ?
C18 C101 H55 109.5 . . ?
H53 C101 H55 109.5 . . ?
H54 C101 H55 109.5 . . ?
C18 C102 H56 109.5 . . ?
C18 C102 H57 109.5 . . ?
H56 C102 H57 109.5 . . ?
C18 C102 H58 109.5 . . ?
H56 C102 H58 109.5 . . ?
H57 C102 H58 109.5 . . ?
C18 C103 H59 109.5 . . ?
C18 C103 H60 109.5 . . ?
H59 C103 H60 109.5 . . ?
C18 C103 H61 109.5 . . ?
H59 C103 H61 109.5 . . ?
H60 C103 H61 109.5 . . ?
C28 C201 H62 109.5 . . ?
C28 C201 H63 109.5 . . ?
H62 C201 H63 109.5 . . ?
C28 C201 H64 109.5 . . ?
H62 C201 H64 109.5 . . ?
H63 C201 H64 109.5 . . ?
C28 C202 H65 109.5 . . ?
C28 C202 H66 109.5 . . ?
H65 C202 H66 109.5 . . ?
C28 C202 H67 109.5 . . ?
H65 C202 H67 109.5 . . ?
H66 C202 H67 109.5 . . ?
C28 C203 H68 109.5 . . ?
C28 C203 H69 109.5 . . ?
H68 C203 H69 109.5 . . ?
C28 C203 H70 109.5 . . ?
H68 C203 H70 109.5 . . ?
H69 C203 H70 109.5 . . ?
C38 C301 H71 109.5 . . ?
C38 C301 H72 109.5 . . ?
H71 C301 H72 109.5 . . ?
C38 C301 H73 109.5 . . ?
H71 C301 H73 109.5 . . ?
H72 C301 H73 109.5 . . ?
C38 C302 H74 109.5 . . ?
C38 C302 H75 109.5 . . ?
H74 C302 H75 109.5 . . ?
C38 C302 H76 109.5 . . ?
H74 C302 H76 109.5 . . ?
H75 C302 H76 109.5 . . ?
C38 C303 H77 109.5 . . ?
C38 C303 H78 109.5 . . ?
H77 C303 H78 109.5 . . ?
C38 C303 H79 109.5 . . ?
H77 C303 H79 109.5 . . ?
H78 C303 H79 109.5 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 S11 C11 C16 -177.4(6) . . . . ?
W1 S11 C11 C12 2.7(7) . . . . ?
C16 C11 C12 C13 -0.4(11) . . . . ?
S11 C11 C12 C13 179.5(6) . . . . ?
C16 C11 C12 S12 178.5(6) . . . . ?
S11 C11 C12 S12 -1.6(9) . . . . ?
W1 S12 C12 C11 -0.3(7) . . . . ?
W1 S12 C12 C13 178.6(6) . . . . ?
C11 C12 C13 C14 0.1(12) . . . . ?
S12 C12 C13 C14 -178.8(7) . . . . ?
C11 C12 C13 N1 179.2(7) . . . . ?
S12 C12 C13 N1 0.4(10) . . . . ?
C17 N1 C13 C14 14.5(16) . . . . ?
C17 N1 C13 C12 -164.7(10) . . . . ?
C12 C13 C14 C15 1.0(14) . . . . ?
N1 C13 C14 C15 -178.1(8) . . . . ?
C13 C14 C15 C16 -1.7(14) . . . . ?
C14 C15 C16 C11 1.4(14) . . . . ?
C12 C11 C16 C15 -0.3(12) . . . . ?
S11 C11 C16 C15 179.8(7) . . . . ?
C13 N1 C17 O1 -3.5(18) . . . . ?
C13 N1 C17 C18 174.7(9) . . . . ?
O1 C17 C18 C102 102.6(12) . . . . ?
N1 C17 C18 C102 -75.5(11) . . . . ?
O1 C17 C18 C103 -17.2(14) . . . . ?
N1 C17 C18 C103 164.6(9) . . . . ?
O1 C17 C18 C101 -136.6(11) . . . . ?
N1 C17 C18 C101 45.2(12) . . . . ?
W1 S21 C21 C26 -175.6(7) . . . . ?
W1 S21 C21 C22 1.2(8) . . . . ?
C26 C21 C22 C23 1.0(13) . . . . ?
S21 C21 C22 C23 -175.9(6) . . . . ?
C26 C21 C22 S22 179.9(7) . . . . ?
S21 C21 C22 S22 3.0(9) . . . . ?
W1 S22 C22 C21 -5.8(7) . . . . ?
W1 S22 C22 C23 173.2(6) . . . . ?
C27 N2 C23 C24 22.9(17) . . . . ?
C27 N2 C23 C22 -156.9(11) . . . . ?
C21 C22 C23 C24 -2.5(12) . . . . ?
S22 C22 C23 C24 178.6(6) . . . . ?
C21 C22 C23 N2 177.4(8) . . . . ?
S22 C22 C23 N2 -1.6(11) . . . . ?
N2 C23 C24 C25 -177.4(8) . . . . ?
C22 C23 C24 C25 2.4(13) . . . . ?
C23 C24 C25 C26 -0.9(14) . . . . ?
C22 C21 C26 C25 0.6(14) . . . . ?
S21 C21 C26 C25 177.4(8) . . . . ?
C24 C25 C26 C21 -0.6(15) . . . . ?
C23 N2 C27 O2 -11(2) . . . . ?
C23 N2 C27 C28 169.3(11) . . . . ?
O2 C27 C28 C201 -115.2(17) . . . . ?
N2 C27 C28 C201 64.9(17) . . . . ?
O2 C27 C28 C203 9(2) . . . . ?
N2 C27 C28 C203 -171.4(15) . . . . ?
O2 C27 C28 C202 123.7(14) . . . . ?
N2 C27 C28 C202 -56.3(17) . . . . ?
W1 S31 C31 C32 -0.9(7) . . . . ?
W1 S31 C31 C36 -179.6(6) . . . . ?
C36 C31 C32 C33 -2.1(12) . . . . ?
S31 C31 C32 C33 179.3(7) . . . . ?
C36 C31 C32 S32 179.4(6) . . . . ?
S31 C31 C32 S32 0.8(9) . . . . ?
W1 S32 C32 C31 -0.2(7) . . . . ?
W1 S32 C32 C33 -178.7(6) . . . . ?
C31 C32 C33 C34 0.4(14) . . . . ?
S32 C32 C33 C34 178.9(8) . . . . ?
C31 C32 C33 N3 -179.6(8) . . . . ?
S32 C32 C33 N3 -1.1(12) . . . . ?
C37 N3 C33 C34 -26.8(17) . . . . ?
C37 N3 C33 C32 153.2(11) . . . . ?
C32 C33 C34 C35 1.3(16) . . . . ?
N3 C33 C34 C35 -178.7(10) . . . . ?
C33 C34 C35 C36 -1.3(17) . . . . ?
C34 C35 C36 C31 -0.3(16) . . . . ?
C32 C31 C36 C35 2.1(13) . . . . ?
S31 C31 C36 C35 -179.3(8) . . . . ?
C33 N3 C37 O3 -3(2) . . . . ?
C33 N3 C37 C38 177.9(11) . . . . ?
O3 C37 C38 C303 -43(2) . . . . ?
N3 C37 C38 C303 135.9(15) . . . . ?
O3 C37 C38 C301 -172.7(14) . . . . ?
N3 C37 C38 C301 6.5(18) . . . . ?
O3 C37 C38 C302 74.2(19) . . . . ?
N3 C37 C38 C302 -106.7(15) . . . . ?
C47 N4 C41 C42 59(2) . . . . ?
C45 N4 C41 C42 -62(2) . . . . ?
C43 N4 C41 C42 -178(2) . . . . ?
C41 N4 C43 C44 169.8(19) . . . . ?
C47 N4 C43 C44 -62(2) . . . . ?
C45 N4 C43 C44 46(2) . . . . ?
C41 N4 C45 C46 -57(3) . . . . ?
C47 N4 C45 C46 174(2) . . . . ?
C43 N4 C45 C46 62(3) . . . . ?
C41 N4 C47 C48 50.9(18) . . . . ?
C45 N4 C47 C48 179.6(14) . . . . ?
C43 N4 C47 C48 -71.4(16) . . . . ?
C43B N4 C41B C42B -177(4) . . . . ?
C45B N4 C41B C42B 48(5) . . . . ?
C47B N4 C41B C42B -54(5) . . . . ?
C45B N4 C43B C44B -67(3) . . . . ?
C41B N4 C43B C44B 171(3) . . . . ?
C47B N4 C43B C44B 59(3) . . . . ?
C43B N4 C45B C46B -51(4) . . . . ?
C41B N4 C45B C46B 76(4) . . . . ?
C47B N4 C45B C46B 177(4) . . . . ?
C43B N4 C47B C48B 52(4) . . . . ?
C45B N4 C47B C48B -171(3) . . . . ?
C41B N4 C47B C48B -68(3) . . . . ?
C57 N5 C51 C52 -51(2) . . . . ?
C53 N5 C51 C52 179(2) . . . . ?
C55 N5 C51 C52 70(2) . . . . ?
C57 N5 C53 C54 71(3) . . . . ?
C55 N5 C53 C54 -57(3) . . . . ?
C51 N5 C53 C54 -161(3) . . . . ?
C57 N5 C55 C56 160(3) . . . . ?
C53 N5 C55 C56 -67(3) . . . . ?
C51 N5 C55 C56 35(3) . . . . ?
C53 N5 C57 C58 57(3) . . . . ?
C55 N5 C57 C58 -178(3) . . . . ?
C51 N5 C57 C58 -62(3) . . . . ?
C55B N5 C51B C52B -70(3) . . . . ?
C57B N5 C51B C52B 66(2) . . . . ?
C53B N5 C51B C52B 171(2) . . . . ?
C55B N5 C53B C54B 68(3) . . . . ?
C51B N5 C53B C54B -162(3) . . . . ?
C57B N5 C53B C54B -54(3) . . . . ?
C51B N5 C55B C56B -68(4) . . . . ?
C57B N5 C55B C56B 161(3) . . . . ?
C53B N5 C55B C56B 47(3) . . . . ?
C55B N5 C57B C58B -168(3) . . . . ?
C51B N5 C57B C58B 52(3) . . . . ?
C53B N5 C57B C58B -51(3) . . . . ?

_refine_diff_density_max         1.797
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.117


#===END
_chemical_properties_physical    ', Air-sensitive,Oxygen-sensitive'
