# Electronic Supplementary Material (ESI) for Dalton Transactions.
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#                                CCDC 
# 
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#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_L1-3.1(MeOH)-H2O
_audit_creation_date             2014-08-06
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
;
[{(t-BuC6H4)3CCONH}2C6H2S]2S-3.1(MeOH)-H2O
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C73.1 H96.4 N2 O6.1 S3'
_chemical_formula_sum            'C73.1 H96.4 N2 O6.1 S3'
_chemical_formula_weight         1193.94

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.228(9)
_cell_length_b                   20.296(6)
_cell_length_c                   14.423(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.207(13)
_cell_angle_gamma                90
_cell_volume                     7190(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200
_cell_measurement_reflns_used    13215
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.70

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             2577
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.152
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.997
_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            26258
_diffrn_reflns_av_unetI/netI     0.1534
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.995
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             11821
_reflns_number_gt                4071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.970

_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    'SIR2008 (M.C. Burla, et al. 2007)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.1(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11821
_refine_ls_number_parameters     805
_refine_ls_number_restraints     345
_refine_ls_R_factor_all          0.2918
_refine_ls_R_factor_gt           0.1461
_refine_ls_wR_factor_ref         0.4201
_refine_ls_wR_factor_gt          0.3355
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.004
_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
S1 S 0.5416(2) 0.5135(4) 0.6465(5) 0.143(2) Uani 1 1 d . U . . .
S2 S 0.6456(2) 0.5854(3) 0.6526(5) 0.134(2) Uani 1 1 d . U . . .
S3 S 0.6192(3) 0.5105(4) 0.7242(6) 0.161(3) Uani 1 1 d . U . . .
O1 O 0.3741(5) 0.6630(7) 0.5695(13) 0.137(5) Uani 1 1 d . U . . .
O2 O 0.6465(6) 0.7638(8) 0.7672(12) 0.146(6) Uani 1 1 d . U . . .
N1 N 0.4396(5) 0.5992(7) 0.6400(12) 0.107(5) Uani 1 1 d . U . . .
H1 H 0.4459 0.5597 0.6653 0.129 Uiso 1 1 calc R U . . .
N2 N 0.6311(6) 0.7332(8) 0.6248(13) 0.126(5) Uani 1 1 d . U . . .
H2 H 0.6464 0.7276 0.5763 0.151 Uiso 1 1 calc R U . . .
C11 C 0.5354(7) 0.5994(12) 0.6391(14) 0.116(5) Uani 1 1 d . U . . .
C12 C 0.5831(8) 0.6314(11) 0.6394(15) 0.112(5) Uani 1 1 d D U . . .
C13 C 0.5813(7) 0.6970(10) 0.6267(15) 0.107(5) Uani 1 1 d D U . . .
C14 C 0.5379(8) 0.7355(11) 0.6226(17) 0.128(7) Uani 1 1 d . U . . .
H3 H 0.5394 0.7820 0.6170 0.153 Uiso 1 1 calc R U . . .
C15 C 0.4849(8) 0.6986(12) 0.6278(18) 0.136(8) Uani 1 1 d . U . . .
H4 H 0.4521 0.7220 0.6261 0.163 Uiso 1 1 calc R U . . .
C16 C 0.4866(7) 0.6333(10) 0.6345(15) 0.109(6) Uani 1 1 d . U . . .
C17 C 0.3904(7) 0.6135(9) 0.6164(18) 0.107(6) Uani 1 1 d . U . . .
C18 C 0.3462(6) 0.5602(8) 0.6289(13) 0.083(3) Uani 1 1 d . U . . .
C27 C 0.6531(8) 0.7729(10) 0.6915(18) 0.103(6) Uani 1 1 d . U . . .
C28 C 0.6930(6) 0.8304(8) 0.6773(11) 0.076(3) Uani 1 1 d . U . . .
C111 C 0.3744(5) 0.4936(8) 0.6414(13) 0.077(4) Uani 1 1 d . U . . .
C112 C 0.3992(5) 0.4679(7) 0.5659(12) 0.081(4) Uani 1 1 d . U . . .
H5 H 0.3972 0.4930 0.5097 0.097 Uiso 1 1 calc R U . . .
C113 C 0.4244(5) 0.4096(9) 0.5754(12) 0.080(4) Uani 1 1 d . U . . .
H6 H 0.4395 0.3937 0.5251 0.096 Uiso 1 1 calc R U . . .
C114 C 0.4290(6) 0.3731(8) 0.6539(12) 0.079(4) Uani 1 1 d . U . . .
C115 C 0.4032(6) 0.3936(8) 0.7266(12) 0.079(4) Uani 1 1 d . U . . .
H7 H 0.4036 0.3658 0.7798 0.095 Uiso 1 1 calc R U . . .
C116 C 0.3774(6) 0.4543(9) 0.7201(14) 0.088(4) Uani 1 1 d . U . . .
H8 H 0.3616 0.4688 0.7704 0.106 Uiso 1 1 calc R U . . .
C117 C 0.4614(6) 0.3064(9) 0.6657(15) 0.097(5) Uani 1 1 d . U . . .
C118 C 0.5200(7) 0.3256(9) 0.6640(17) 0.117(6) Uani 1 1 d . U . . .
H9 H 0.5351 0.3537 0.7190 0.140 Uiso 1 1 calc R U . . .
H10 H 0.5422 0.2857 0.6669 0.140 Uiso 1 1 calc R U . . .
H11 H 0.5201 0.3497 0.6052 0.140 Uiso 1 1 calc R U . . .
C119 C 0.4405(7) 0.2643(8) 0.5819(14) 0.093(5) Uani 1 1 d . U . . .
H12 H 0.4030 0.2511 0.5808 0.111 Uiso 1 1 calc R U . . .
H13 H 0.4413 0.2889 0.5237 0.111 Uiso 1 1 calc R U . . .
H14 H 0.4634 0.2250 0.5854 0.111 Uiso 1 1 calc R U . . .
C120 C 0.4585(8) 0.2700(8) 0.7583(14) 0.107(5) Uani 1 1 d . U . . .
H15 H 0.4725 0.2987 0.8130 0.129 Uiso 1 1 calc R U . . .
H16 H 0.4206 0.2584 0.7566 0.129 Uiso 1 1 calc R U . . .
H17 H 0.4806 0.2298 0.7640 0.129 Uiso 1 1 calc R U . . .
C121 C 0.2966(5) 0.5613(8) 0.5445(12) 0.074(3) Uani 1 1 d . U . . .
C122 C 0.2243(6) 0.6195(8) 0.4413(12) 0.090(5) Uani 1 1 d . U . . .
H18 H 0.2067 0.6602 0.4213 0.108 Uiso 1 1 calc R U . . .
C123 C 0.2672(6) 0.6198(8) 0.5200(13) 0.088(4) Uani 1 1 d . U . . .
H19 H 0.2767 0.6587 0.5566 0.106 Uiso 1 1 calc R U . . .
C124 C 0.2055(6) 0.5636(9) 0.3902(13) 0.091(4) Uani 1 1 d . U . . .
C125 C 0.2320(5) 0.5053(9) 0.4224(12) 0.084(4) Uani 1 1 d . U . . .
H20 H 0.2198 0.4648 0.3919 0.101 Uiso 1 1 calc R U . . .
C126 C 0.2762(5) 0.5065(8) 0.4986(12) 0.080(4) Uani 1 1 d . U . . .
H21 H 0.2932 0.4657 0.5200 0.096 Uiso 1 1 calc R U . . .
C127 C 0.1565(7) 0.5633(10) 0.3037(15) 0.108(5) Uani 1 1 d . U . . .
C128 C 0.1246(8) 0.6250(12) 0.2936(18) 0.165(10) Uani 1 1 d . U . . .
H22 H 0.1067 0.6291 0.3469 0.198 Uiso 1 1 calc R U . . .
H23 H 0.1490 0.6626 0.2938 0.198 Uiso 1 1 calc R U . . .
H24 H 0.0971 0.6242 0.2335 0.198 Uiso 1 1 calc R U . . .
C129 C 0.1188(7) 0.5054(12) 0.312(2) 0.161(9) Uani 1 1 d . U . . .
H25 H 0.1397 0.4642 0.3190 0.193 Uiso 1 1 calc R U . . .
H26 H 0.1035 0.5117 0.3682 0.193 Uiso 1 1 calc R U . . .
H27 H 0.0893 0.5032 0.2549 0.193 Uiso 1 1 calc R U . . .
C130 C 0.1818(12) 0.5630(17) 0.2182(17) 0.174(10) Uani 1 1 d . U . . .
H28 H 0.2039 0.5232 0.2194 0.209 Uiso 1 1 calc R U . . .
H29 H 0.1529 0.5636 0.1598 0.209 Uiso 1 1 calc R U . . .
H30 H 0.2049 0.6020 0.2201 0.209 Uiso 1 1 calc R U . . .
C131 C 0.3290(6) 0.5797(8) 0.7220(13) 0.087(4) Uani 1 1 d . U . . .
C132 C 0.3620(9) 0.6108(13) 0.793(2) 0.152(10) Uani 1 1 d . U . . .
H31 H 0.3961 0.6271 0.7855 0.183 Uiso 1 1 calc R U . . .
C133 C 0.3473(9) 0.6191(15) 0.8760(16) 0.159(10) Uani 1 1 d . U . . .
H32 H 0.3733 0.6391 0.9262 0.191 Uiso 1 1 calc R U . . .
C134 C 0.2994(9) 0.6020(13) 0.8950(15) 0.130(7) Uani 1 1 d . U . . .
C135 C 0.2649(8) 0.5678(10) 0.8185(14) 0.105(5) Uani 1 1 d . U . . .
H33 H 0.2312 0.5510 0.8273 0.126 Uiso 1 1 calc R U . . .
C136 C 0.2778(6) 0.5583(9) 0.7353(13) 0.085(4) Uani 1 1 d . U . . .
H34 H 0.2528 0.5372 0.6849 0.101 Uiso 1 1 calc R U . . .
C137 C 0.2818(11) 0.6089(15) 0.9868(16) 0.159(8) Uani 1 1 d D U . . .
C138 C 0.3212(19) 0.647(2) 1.061(2) 0.31(2) Uani 1 1 d D U . . .
H35 H 0.3584 0.6332 1.0603 0.376 Uiso 1 1 calc R U . . .
H36 H 0.3169 0.6940 1.0468 0.376 Uiso 1 1 calc R U . . .
H37 H 0.3140 0.6379 1.1235 0.376 Uiso 1 1 calc R U . . .
C139 C 0.2236(14) 0.625(2) 0.980(2) 0.29(2) Uani 1 1 d . U . . .
H38 H 0.2010 0.5976 0.9295 0.351 Uiso 1 1 calc R U . . .
H39 H 0.2142 0.6153 1.0405 0.351 Uiso 1 1 calc R U . . .
H40 H 0.2172 0.6714 0.9638 0.351 Uiso 1 1 calc R U . . .
C140 C 0.2860(18) 0.5416(14) 1.039(3) 0.248(14) Uani 1 1 d D U . . .
H41 H 0.3233 0.5249 1.0484 0.298 Uiso 1 1 calc R U . . .
H42 H 0.2765 0.5472 1.1003 0.298 Uiso 1 1 calc R U . . .
H43 H 0.2608 0.5103 0.9997 0.298 Uiso 1 1 calc R U . . .
C211 C 0.7118(5) 0.8219(6) 0.5841(11) 0.067(3) Uani 1 1 d . U . . .
C212 C 0.6788(7) 0.8145(8) 0.4939(12) 0.097(5) Uani 1 1 d . U . . .
H44 H 0.6406 0.8119 0.4892 0.116 Uiso 1 1 calc R U . . .
C213 C 0.6950(7) 0.8108(11) 0.4171(14) 0.107(6) Uani 1 1 d . U . . .
H45 H 0.6684 0.8073 0.3589 0.128 Uiso 1 1 calc R U . . .
C214 C 0.7480(8) 0.8116(9) 0.4134(14) 0.096(5) Uani 1 1 d . U . . .
C215 C 0.7827(7) 0.8176(9) 0.4984(14) 0.090(5) Uani 1 1 d . U . . .
H46 H 0.8206 0.8187 0.5010 0.108 Uiso 1 1 calc R U . . .
C216 C 0.7657(6) 0.8221(8) 0.5808(11) 0.078(4) Uani 1 1 d . U . . .
H47 H 0.7923 0.8255 0.6389 0.093 Uiso 1 1 calc R U . . .
C217 C 0.7697(8) 0.8061(10) 0.3231(15) 0.110(5) Uani 1 1 d D U . . .
C218 C 0.7658(17) 0.7385(16) 0.290(3) 0.249(17) Uani 1 1 d . U . . .
H48 H 0.7283 0.7229 0.2820 0.299 Uiso 1 1 calc R U . . .
H49 H 0.7761 0.7362 0.2282 0.299 Uiso 1 1 calc R U . . .
H50 H 0.7903 0.7107 0.3361 0.299 Uiso 1 1 calc R U . . .
C219 C 0.7377(16) 0.846(2) 0.2448(19) 0.26(2) Uani 1 1 d D U . . .
H51 H 0.6990 0.8357 0.2360 0.313 Uiso 1 1 calc R U . . .
H52 H 0.7435 0.8931 0.2605 0.313 Uiso 1 1 calc R U . . .
H53 H 0.7494 0.8367 0.1860 0.313 Uiso 1 1 calc R U . . .
C220 C 0.8252(12) 0.824(2) 0.3318(19) 0.219(14) Uani 1 1 d . U . . .
H54 H 0.8308 0.8694 0.3544 0.263 Uiso 1 1 calc R U . . .
H55 H 0.8485 0.7944 0.3775 0.263 Uiso 1 1 calc R U . . .
H56 H 0.8344 0.8199 0.2696 0.263 Uiso 1 1 calc R U . . .
C221 C 0.6628(6) 0.8985(8) 0.6742(12) 0.078(4) Uani 1 1 d . U . . .
C222 C 0.6667(6) 0.9486(7) 0.6114(13) 0.088(5) Uani 1 1 d . U . . .
H57 H 0.6891 0.9422 0.5674 0.106 Uiso 1 1 calc R U . . .
C223 C 0.6408(6) 1.0044(9) 0.6099(13) 0.086(4) Uani 1 1 d . U . . .
H58 H 0.6440 1.0356 0.5623 0.103 Uiso 1 1 calc R U . . .
C224 C 0.6104(6) 1.0206(8) 0.6700(15) 0.087(4) Uani 1 1 d . U . . .
C225 C 0.6088(7) 0.9733(10) 0.7356(14) 0.101(5) Uani 1 1 d . U . . .
H59 H 0.5912 0.9845 0.7851 0.122 Uiso 1 1 calc R U . . .
C226 C 0.6305(7) 0.9094(11) 0.7380(15) 0.117(7) Uani 1 1 d . U . . .
H60 H 0.6235 0.8764 0.7802 0.140 Uiso 1 1 calc R U . . .
C227 C 0.5817(7) 1.0879(9) 0.6728(15) 0.100(5) Uani 1 1 d . U . . .
C228 C 0.5864(11) 1.1302(11) 0.5865(19) 0.153(8) Uani 1 1 d . U . . .
H61 H 0.5693 1.1070 0.5276 0.184 Uiso 1 1 calc R U . . .
H62 H 0.5678 1.1724 0.5889 0.184 Uiso 1 1 calc R U . . .
H63 H 0.6248 1.1382 0.5879 0.184 Uiso 1 1 calc R U . . .
C229 C 0.6085(11) 1.1257(12) 0.7615(19) 0.160(9) Uani 1 1 d . U . . .
H64 H 0.6062 1.1000 0.8180 0.192 Uiso 1 1 calc R U . . .
H65 H 0.6468 1.1337 0.7614 0.192 Uiso 1 1 calc R U . . .
H66 H 0.5898 1.1679 0.7625 0.192 Uiso 1 1 calc R U . . .
C230 C 0.5213(8) 1.0771(11) 0.673(2) 0.161(9) Uani 1 1 d . U . . .
H67 H 0.5036 1.0525 0.6155 0.193 Uiso 1 1 calc R U . . .
H68 H 0.5185 1.0520 0.7295 0.193 Uiso 1 1 calc R U . . .
H69 H 0.5034 1.1198 0.6732 0.193 Uiso 1 1 calc R U . . .
C231 C 0.7412(5) 0.8302(9) 0.7669(12) 0.081(4) Uani 1 1 d . U . . .
C232 C 0.7672(6) 0.7696(9) 0.7948(13) 0.101(6) Uani 1 1 d . U . . .
H70 H 0.7537 0.7302 0.7624 0.122 Uiso 1 1 calc R U . . .
C233 C 0.8101(7) 0.7681(10) 0.8655(14) 0.109(6) Uani 1 1 d . U . . .
H71 H 0.8276 0.7269 0.8821 0.131 Uiso 1 1 calc R U . . .
C234 C 0.8312(6) 0.8224(12) 0.9171(15) 0.106(5) Uani 1 1 d . U . . .
C235 C 0.8056(7) 0.8824(10) 0.8881(14) 0.101(5) Uani 1 1 d . U . . .
H72 H 0.8187 0.9215 0.9217 0.122 Uiso 1 1 calc R U . . .
C236 C 0.7613(6) 0.8857(9) 0.8106(14) 0.098(5) Uani 1 1 d . U . . .
H73 H 0.7454 0.9270 0.7891 0.118 Uiso 1 1 calc R U . . .
C237 C 0.8781(7) 0.8180(12) 1.0055(16) 0.125(6) Uani 1 1 d D U . . .
C238 C 0.8563(10) 0.816(2) 1.0867(18) 0.214(14) Uani 1 1 d . U . . .
H74 H 0.8298 0.7799 1.0803 0.257 Uiso 1 1 calc R U . . .
H75 H 0.8857 0.8084 1.1433 0.257 Uiso 1 1 calc R U . . .
H76 H 0.8383 0.8578 1.0933 0.257 Uiso 1 1 calc R U . . .
C239 C 0.9096(11) 0.7525(17) 1.011(2) 0.206(12) Uani 1 1 d . U . . .
H77 H 0.9266 0.7493 0.9561 0.248 Uiso 1 1 calc R U . . .
H78 H 0.9379 0.7509 1.0699 0.248 Uiso 1 1 calc R U . . .
H79 H 0.8844 0.7155 1.0092 0.248 Uiso 1 1 calc R U . . .
C240 C 0.9194(10) 0.8699(15) 1.0027(18) 0.193(13) Uani 1 1 d D U . . .
H80 H 0.9315 0.8664 0.9430 0.232 Uiso 1 1 calc R U . . .
H81 H 0.9032 0.9134 1.0067 0.232 Uiso 1 1 calc R U . . .
H82 H 0.9506 0.8640 1.0567 0.232 Uiso 1 1 calc R U . . .
O3 O 0.5121(16) 0.648(3) 0.911(3) 0.323(18) Uani 1 1 d D U . . .
C3 C 0.514(2) 0.577(3) 0.8930(10) 0.34(3) Uani 1 1 d D U . . .
H83 H 0.5034 0.5689 0.8243 0.405 Uiso 1 1 calc R U . . .
H84 H 0.4898 0.5539 0.9253 0.405 Uiso 1 1 calc R U . . .
H85 H 0.5517 0.5613 0.9173 0.405 Uiso 1 1 calc R U . . .
O4 O 0.4603(17) 0.877(2) 0.539(4) 0.24(2) Uani 0.5 1 d D U P . .
C4 C 0.5000 0.912(3) 0.5000 0.25(3) Uani 1 2 d DS TU P . .
H86 H 0.5146 0.8829 0.4576 0.298 Uiso 0.5 1 calc R U P . .
H87 H 0.5297 0.9269 0.5521 0.298 Uiso 0.5 1 calc R U P . .
H88 H 0.4826 0.9503 0.4640 0.298 Uiso 0.5 1 calc R U P . .
O5 O 0.482(4) 0.854(3) 0.728(7) 0.39(4) Uani 0.68(6) 1 d D U P A 1
C5 C 0.459(5) 0.841(4) 0.811(6) 0.41(4) Uani 0.68(6) 1 d D U P A 1
H89 H 0.4356 0.8778 0.8191 0.488 Uiso 0.68(6) 1 calc R U P A 1
H90 H 0.4893 0.8374 0.8674 0.488 Uiso 0.68(6) 1 calc R U P A 1
H91 H 0.4385 0.8002 0.8014 0.488 Uiso 0.68(6) 1 calc R U P A 1
O5B O 0.428(4) 0.781(5) 0.800(7) 0.28(4) Uani 0.32(6) 1 d D U P A 2
C5B C 0.459(5) 0.841(4) 0.811(6) 0.41(4) Uani 0.32(6) 1 d D U P A 2
H89B H 0.4852 0.8413 0.8730 0.488 Uiso 0.32(6) 1 calc R U P A 2
H90B H 0.4351 0.8793 0.8063 0.488 Uiso 0.32(6) 1 calc R U P A 2
H91B H 0.4797 0.8439 0.7603 0.488 Uiso 0.32(6) 1 calc R U P A 2
O6 O 0.630(5) 0.845(6) 0.992(8) 0.28(5) Uani 0.30(3) 1 d D U P B 1
C6 C 0.668(5) 0.898(5) 1.007(7) 0.19(4) Uani 0.30(3) 1 d D U P B 1
H92 H 0.6630 0.9250 0.9498 0.224 Uiso 0.30(3) 1 calc R U P B 1
H93 H 0.7056 0.8801 1.0223 0.224 Uiso 0.30(3) 1 calc R U P B 1
H94 H 0.6628 0.9246 1.0607 0.224 Uiso 0.30(3) 1 calc R U P B 1
C6B C 0.605(5) 0.915(5) 0.993(9) 0.22(5) Uani 0.30(3) 1 d D U P B 2
H92B H 0.5886 0.9414 1.0364 0.270 Uiso 0.30(3) 1 calc R U P B 2
H93B H 0.5986 0.9374 0.9308 0.270 Uiso 0.30(3) 1 calc R U P B 2
H94B H 0.6442 0.9112 1.0192 0.270 Uiso 0.30(3) 1 calc R U P B 2
O6B O 0.581(5) 0.851(5) 0.981(8) 0.26(5) Uani 0.30(3) 1 d D U P B 2
O7 O 0.5621(13) 0.739(2) 0.868(2) 0.294(14) Uani 1 1 d . 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
S1 C11 1.75(2) . ?
S1 S3 2.024(10) . ?
S2 C12 1.81(2) . ?
S2 S3 2.033(10) . ?
O1 C17 1.23(2) . ?
O2 C27 1.16(2) . ?
N1 C17 1.24(2) . ?
N1 C16 1.391(19) . ?
N1 H1 0.8800 . ?
N2 C27 1.28(2) . ?
N2 C13 1.46(2) . ?
N2 H2 0.8800 . ?
C11 C12 1.37(2) . ?
C11 C16 1.40(3) . ?
C12 C13 1.342(19) . ?
C13 C14 1.34(3) . ?
C14 C15 1.55(3) . ?
C14 H3 0.9500 . ?
C15 C16 1.33(3) . ?
C15 H4 0.9500 . ?
C17 C18 1.59(2) . ?
C18 C111 1.52(2) . ?
C18 C121 1.53(2) . ?
C18 C131 1.55(2) . ?
C27 C28 1.59(2) . ?
C28 C211 1.53(2) . ?
C28 C231 1.56(2) . ?
C28 C221 1.57(2) . ?
C111 C116 1.38(2) . ?
C111 C112 1.47(2) . ?
C112 C113 1.34(2) . ?
C112 H5 0.9500 . ?
C113 C114 1.34(2) . ?
C113 H6 0.9500 . ?
C114 C115 1.42(2) . ?
C114 C117 1.57(2) . ?
C115 C116 1.39(2) . ?
C115 H7 0.9500 . ?
C116 H8 0.9500 . ?
C117 C119 1.47(3) . ?
C117 C118 1.53(2) . ?
C117 C120 1.54(3) . ?
C118 H9 0.9800 . ?
C118 H10 0.9800 . ?
C118 H11 0.9800 . ?
C119 H12 0.9800 . ?
C119 H13 0.9800 . ?
C119 H14 0.9800 . ?
C120 H15 0.9800 . ?
C120 H16 0.9800 . ?
C120 H17 0.9800 . ?
C121 C126 1.34(2) . ?
C121 C123 1.40(2) . ?
C122 C123 1.38(2) . ?
C122 C124 1.38(2) . ?
C122 H18 0.9500 . ?
C123 H19 0.9500 . ?
C124 C125 1.39(2) . ?
C124 C127 1.54(3) . ?
C125 C126 1.37(2) . ?
C125 H20 0.9500 . ?
C126 H21 0.9500 . ?
C127 C128 1.48(3) . ?
C127 C130 1.51(3) . ?
C127 C129 1.53(3) . ?
C128 H22 0.9800 . ?
C128 H23 0.9800 . ?
C128 H24 0.9800 . ?
C129 H25 0.9800 . ?
C129 H26 0.9800 . ?
C129 H27 0.9800 . ?
C130 H28 0.9800 . ?
C130 H29 0.9800 . ?
C130 H30 0.9800 . ?
C131 C132 1.32(2) . ?
C131 C136 1.42(2) . ?
C132 C133 1.34(3) . ?
C132 H31 0.9500 . ?
C133 C134 1.34(3) . ?
C133 H32 0.9500 . ?
C134 C135 1.42(3) . ?
C134 C137 1.50(3) . ?
C135 C136 1.33(2) . ?
C135 H33 0.9500 . ?
C136 H34 0.9500 . ?
C137 C139 1.48(4) . ?
C137 C138 1.49(2) . ?
C137 C140 1.55(2) . ?
C138 H35 0.9800 . ?
C138 H36 0.9800 . ?
C138 H37 0.9800 . ?
C139 H38 0.9800 . ?
C139 H39 0.9800 . ?
C139 H40 0.9800 . ?
C140 H41 0.9800 . ?
C140 H42 0.9800 . ?
C140 H43 0.9800 . ?
C211 C216 1.37(2) . ?
C211 C212 1.38(2) . ?
C212 C213 1.27(2) . ?
C212 H44 0.9500 . ?
C213 C214 1.35(2) . ?
C213 H45 0.9500 . ?
C214 C215 1.34(2) . ?
C214 C217 1.53(3) . ?
C215 C216 1.36(2) . ?
C215 H46 0.9500 . ?
C216 H47 0.9500 . ?
C217 C220 1.42(3) . ?
C217 C218 1.45(3) . ?
C217 C219 1.47(2) . ?
C218 H48 0.9800 . ?
C218 H49 0.9800 . ?
C218 H50 0.9800 . ?
C219 H51 0.9800 . ?
C219 H52 0.9800 . ?
C219 H53 0.9800 . ?
C220 H54 0.9800 . ?
C220 H55 0.9800 . ?
C220 H56 0.9800 . ?
C221 C226 1.38(2) . ?
C221 C222 1.38(2) . ?
C222 C223 1.30(2) . ?
C222 H57 0.9500 . ?
C223 C224 1.32(2) . ?
C223 H58 0.9500 . ?
C224 C225 1.36(2) . ?
C224 C227 1.55(2) . ?
C225 C226 1.40(3) . ?
C225 H59 0.9500 . ?
C226 H60 0.9500 . ?
C227 C229 1.51(3) . ?
C227 C228 1.54(3) . ?
C227 C230 1.54(2) . ?
C228 H61 0.9800 . ?
C228 H62 0.9800 . ?
C228 H63 0.9800 . ?
C229 H64 0.9800 . ?
C229 H65 0.9800 . ?
C229 H66 0.9800 . ?
C230 H67 0.9800 . ?
C230 H68 0.9800 . ?
C230 H69 0.9800 . ?
C231 C236 1.33(2) . ?
C231 C232 1.41(2) . ?
C232 C233 1.31(2) . ?
C232 H70 0.9500 . ?
C233 C234 1.37(3) . ?
C233 H71 0.9500 . ?
C234 C235 1.40(3) . ?
C234 C237 1.53(3) . ?
C235 C236 1.39(2) . ?
C235 H72 0.9500 . ?
C236 H73 0.9500 . ?
C237 C238 1.40(3) . ?
C237 C240 1.49(2) . ?
C237 C239 1.54(4) . ?
C238 H74 0.9800 . ?
C238 H75 0.9800 . ?
C238 H76 0.9800 . ?
C239 H77 0.9800 . ?
C239 H78 0.9800 . ?
C239 H79 0.9800 . ?
C240 H80 0.9800 . ?
C240 H81 0.9800 . ?
C240 H82 0.9800 . ?
O3 C3 1.47(3) . ?
C3 H83 0.9800 . ?
C3 H84 0.9800 . ?
C3 H85 0.9800 . ?
O4 C4 1.45(3) . ?
C4 H86 0.9800 . ?
C4 H87 0.9800 . ?
C4 H88 0.9800 . ?
O5 C5 1.45(3) . ?
C5 H89 0.9800 . ?
C5 H90 0.9800 . ?
C5 H91 0.9800 . ?
O5B C5B 1.45(3) . ?
C5B H89B 0.9800 . ?
C5B H90B 0.9800 . ?
C5B H91B 0.9800 . ?
O6 C6 1.43(3) . ?
C6 H92 0.9800 . ?
C6 H93 0.9800 . ?
C6 H94 0.9800 . ?
C6B O6B 1.43(3) . ?
C6B H92B 0.9800 . ?
C6B H93B 0.9800 . ?
C6B H94B 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
C11 S1 S3 97.2(7) . . ?
C12 S2 S3 93.5(7) . . ?
S1 S3 S2 94.8(4) . . ?
C17 N1 C16 132.7(17) . . ?
C17 N1 H1 113.7 . . ?
C16 N1 H1 113.7 . . ?
C27 N2 C13 121.9(17) . . ?
C27 N2 H2 119.0 . . ?
C13 N2 H2 119.0 . . ?
C12 C11 C16 122(2) . . ?
C12 C11 S1 114.0(16) . . ?
C16 C11 S1 123.9(13) . . ?
C13 C12 C11 117.9(19) . . ?
C13 C12 S2 121.9(15) . . ?
C11 C12 S2 120.2(17) . . ?
C14 C13 C12 126.0(19) . . ?
C14 C13 N2 113.9(18) . . ?
C12 C13 N2 119.9(18) . . ?
C13 C14 C15 115.0(19) . . ?
C13 C14 H3 122.5 . . ?
C15 C14 H3 122.5 . . ?
C16 C15 C14 118(2) . . ?
C16 C15 H4 120.9 . . ?
C14 C15 H4 120.9 . . ?
C15 C16 N1 119.2(19) . . ?
C15 C16 C11 120.4(17) . . ?
N1 C16 C11 120.4(18) . . ?
O1 C17 N1 122.0(16) . . ?
O1 C17 C18 117.6(16) . . ?
N1 C17 C18 119.3(17) . . ?
C111 C18 C121 112.4(13) . . ?
C111 C18 C131 109.9(14) . . ?
C121 C18 C131 110.1(12) . . ?
C111 C18 C17 107.3(12) . . ?
C121 C18 C17 111.4(15) . . ?
C131 C18 C17 105.4(13) . . ?
O2 C27 N2 118.6(19) . . ?
O2 C27 C28 118.2(19) . . ?
N2 C27 C28 123(2) . . ?
C211 C28 C231 112.9(11) . . ?
C211 C28 C221 108.5(13) . . ?
C231 C28 C221 107.8(12) . . ?
C211 C28 C27 111.3(14) . . ?
C231 C28 C27 106.8(14) . . ?
C221 C28 C27 109.4(13) . . ?
C116 C111 C112 116.9(15) . . ?
C116 C111 C18 123.4(15) . . ?
C112 C111 C18 119.7(15) . . ?
C113 C112 C111 120.8(16) . . ?
C113 C112 H5 119.6 . . ?
C111 C112 H5 119.6 . . ?
C112 C113 C114 121.7(16) . . ?
C112 C113 H6 119.1 . . ?
C114 C113 H6 119.1 . . ?
C113 C114 C115 119.9(16) . . ?
C113 C114 C117 120.8(16) . . ?
C115 C114 C117 119.2(16) . . ?
C116 C115 C114 119.9(16) . . ?
C116 C115 H7 120.1 . . ?
C114 C115 H7 120.1 . . ?
C111 C116 C115 120.5(17) . . ?
C111 C116 H8 119.7 . . ?
C115 C116 H8 119.7 . . ?
C119 C117 C118 107.4(16) . . ?
C119 C117 C120 110.7(16) . . ?
C118 C117 C120 111.8(16) . . ?
C119 C117 C114 109.3(14) . . ?
C118 C117 C114 105.0(14) . . ?
C120 C117 C114 112.3(15) . . ?
C117 C118 H9 109.5 . . ?
C117 C118 H10 109.5 . . ?
H9 C118 H10 109.5 . . ?
C117 C118 H11 109.5 . . ?
H9 C118 H11 109.5 . . ?
H10 C118 H11 109.5 . . ?
C117 C119 H12 109.5 . . ?
C117 C119 H13 109.5 . . ?
H12 C119 H13 109.5 . . ?
C117 C119 H14 109.5 . . ?
H12 C119 H14 109.5 . . ?
H13 C119 H14 109.5 . . ?
C117 C120 H15 109.5 . . ?
C117 C120 H16 109.5 . . ?
H15 C120 H16 109.5 . . ?
C117 C120 H17 109.5 . . ?
H15 C120 H17 109.5 . . ?
H16 C120 H17 109.5 . . ?
C126 C121 C123 117.3(14) . . ?
C126 C121 C18 122.3(14) . . ?
C123 C121 C18 120.1(14) . . ?
C123 C122 C124 123.7(15) . . ?
C123 C122 H18 118.2 . . ?
C124 C122 H18 118.2 . . ?
C122 C123 C121 118.4(16) . . ?
C122 C123 H19 120.8 . . ?
C121 C123 H19 120.8 . . ?
C122 C124 C125 116.3(15) . . ?
C122 C124 C127 123.4(16) . . ?
C125 C124 C127 120.3(16) . . ?
C126 C125 C124 119.6(16) . . ?
C126 C125 H20 120.2 . . ?
C124 C125 H20 120.2 . . ?
C121 C126 C125 124.1(15) . . ?
C121 C126 H21 117.9 . . ?
C125 C126 H21 117.9 . . ?
C128 C127 C130 104(2) . . ?
C128 C127 C129 108.9(17) . . ?
C130 C127 C129 116(2) . . ?
C128 C127 C124 113.2(17) . . ?
C130 C127 C124 104.5(17) . . ?
C129 C127 C124 109.6(17) . . ?
C127 C128 H22 109.5 . . ?
C127 C128 H23 109.5 . . ?
H22 C128 H23 109.5 . . ?
C127 C128 H24 109.5 . . ?
H22 C128 H24 109.5 . . ?
H23 C128 H24 109.5 . . ?
C127 C129 H25 109.5 . . ?
C127 C129 H26 109.5 . . ?
H25 C129 H26 109.5 . . ?
C127 C129 H27 109.5 . . ?
H25 C129 H27 109.5 . . ?
H26 C129 H27 109.5 . . ?
C127 C130 H28 109.5 . . ?
C127 C130 H29 109.5 . . ?
H28 C130 H29 109.5 . . ?
C127 C130 H30 109.5 . . ?
H28 C130 H30 109.5 . . ?
H29 C130 H30 109.5 . . ?
C132 C131 C136 118.2(18) . . ?
C132 C131 C18 122.7(15) . . ?
C136 C131 C18 118.8(14) . . ?
C131 C132 C133 120(2) . . ?
C131 C132 H31 120.1 . . ?
C133 C132 H31 120.1 . . ?
C132 C133 C134 127(2) . . ?
C132 C133 H32 116.7 . . ?
C134 C133 H32 116.7 . . ?
C133 C134 C135 112.8(19) . . ?
C133 C134 C137 128(2) . . ?
C135 C134 C137 119(2) . . ?
C136 C135 C134 122.7(19) . . ?
C136 C135 H33 118.7 . . ?
C134 C135 H33 118.7 . . ?
C135 C136 C131 119.9(17) . . ?
C135 C136 H34 120.1 . . ?
C131 C136 H34 120.1 . . ?
C139 C137 C138 115(3) . . ?
C139 C137 C134 117(2) . . ?
C138 C137 C134 113(2) . . ?
C139 C137 C140 100(3) . . ?
C138 C137 C140 98.5(19) . . ?
C134 C137 C140 110(2) . . ?
C137 C138 H35 109.5 . . ?
C137 C138 H36 109.5 . . ?
H35 C138 H36 109.5 . . ?
C137 C138 H37 109.5 . . ?
H35 C138 H37 109.5 . . ?
H36 C138 H37 109.5 . . ?
C137 C139 H38 109.5 . . ?
C137 C139 H39 109.5 . . ?
H38 C139 H39 109.5 . . ?
C137 C139 H40 109.5 . . ?
H38 C139 H40 109.5 . . ?
H39 C139 H40 109.5 . . ?
C137 C140 H41 109.5 . . ?
C137 C140 H42 109.5 . . ?
H41 C140 H42 109.5 . . ?
C137 C140 H43 109.5 . . ?
H41 C140 H43 109.5 . . ?
H42 C140 H43 109.5 . . ?
C216 C211 C212 110.9(15) . . ?
C216 C211 C28 122.4(14) . . ?
C212 C211 C28 126.6(13) . . ?
C213 C212 C211 125.6(17) . . ?
C213 C212 H44 117.2 . . ?
C211 C212 H44 117.2 . . ?
C212 C213 C214 124(2) . . ?
C212 C213 H45 118.2 . . ?
C214 C213 H45 118.2 . . ?
C215 C214 C213 114.3(18) . . ?
C215 C214 C217 120.0(17) . . ?
C213 C214 C217 125.7(18) . . ?
C214 C215 C216 122.5(16) . . ?
C214 C215 H46 118.7 . . ?
C216 C215 H46 118.7 . . ?
C215 C216 C211 123.0(15) . . ?
C215 C216 H47 118.5 . . ?
C211 C216 H47 118.5 . . ?
C220 C217 C218 105(3) . . ?
C220 C217 C219 106(3) . . ?
C218 C217 C219 107(3) . . ?
C220 C217 C214 116.3(19) . . ?
C218 C217 C214 110(2) . . ?
C219 C217 C214 111.9(18) . . ?
C217 C218 H48 109.5 . . ?
C217 C218 H49 109.5 . . ?
H48 C218 H49 109.5 . . ?
C217 C218 H50 109.5 . . ?
H48 C218 H50 109.5 . . ?
H49 C218 H50 109.5 . . ?
C217 C219 H51 109.5 . . ?
C217 C219 H52 109.5 . . ?
H51 C219 H52 109.5 . . ?
C217 C219 H53 109.5 . . ?
H51 C219 H53 109.5 . . ?
H52 C219 H53 109.5 . . ?
C217 C220 H54 109.5 . . ?
C217 C220 H55 109.5 . . ?
H54 C220 H55 109.5 . . ?
C217 C220 H56 109.5 . . ?
H54 C220 H56 109.5 . . ?
H55 C220 H56 109.5 . . ?
C226 C221 C222 117.4(15) . . ?
C226 C221 C28 118.6(15) . . ?
C222 C221 C28 124.0(14) . . ?
C223 C222 C221 122.7(16) . . ?
C223 C222 H57 118.7 . . ?
C221 C222 H57 118.7 . . ?
C222 C223 C224 124.6(17) . . ?
C222 C223 H58 117.7 . . ?
C224 C223 H58 117.7 . . ?
C223 C224 C225 113.4(16) . . ?
C223 C224 C227 125.4(17) . . ?
C225 C224 C227 121.1(17) . . ?
C224 C225 C226 126.6(18) . . ?
C224 C225 H59 116.7 . . ?
C226 C225 H59 116.7 . . ?
C221 C226 C225 114.8(18) . . ?
C221 C226 H60 122.6 . . ?
C225 C226 H60 122.6 . . ?
C229 C227 C228 107(2) . . ?
C229 C227 C230 109(2) . . ?
C228 C227 C230 109.7(18) . . ?
C229 C227 C224 110.4(16) . . ?
C228 C227 C224 110.4(16) . . ?
C230 C227 C224 110.0(14) . . ?
C227 C228 H61 109.5 . . ?
C227 C228 H62 109.5 . . ?
H61 C228 H62 109.5 . . ?
C227 C228 H63 109.5 . . ?
H61 C228 H63 109.5 . . ?
H62 C228 H63 109.5 . . ?
C227 C229 H64 109.5 . . ?
C227 C229 H65 109.5 . . ?
H64 C229 H65 109.5 . . ?
C227 C229 H66 109.5 . . ?
H64 C229 H66 109.5 . . ?
H65 C229 H66 109.5 . . ?
C227 C230 H67 109.5 . . ?
C227 C230 H68 109.5 . . ?
H67 C230 H68 109.5 . . ?
C227 C230 H69 109.5 . . ?
H67 C230 H69 109.5 . . ?
H68 C230 H69 109.5 . . ?
C236 C231 C232 120.1(15) . . ?
C236 C231 C28 122.0(15) . . ?
C232 C231 C28 117.6(15) . . ?
C233 C232 C231 119.5(18) . . ?
C233 C232 H70 120.3 . . ?
C231 C232 H70 120.3 . . ?
C232 C233 C234 123.8(19) . . ?
C232 C233 H71 118.1 . . ?
C234 C233 H71 118.1 . . ?
C233 C234 C235 116.3(17) . . ?
C233 C234 C237 122(2) . . ?
C235 C234 C237 121(2) . . ?
C236 C235 C234 121.0(19) . . ?
C236 C235 H72 119.5 . . ?
C234 C235 H72 119.5 . . ?
C231 C236 C235 119.3(18) . . ?
C231 C236 H73 120.4 . . ?
C235 C236 H73 120.4 . . ?
C238 C237 C240 117(2) . . ?
C238 C237 C234 108.7(18) . . ?
C240 C237 C234 110.4(18) . . ?
C238 C237 C239 103(3) . . ?
C240 C237 C239 105(2) . . ?
C234 C237 C239 112(2) . . ?
C237 C238 H74 109.5 . . ?
C237 C238 H75 109.5 . . ?
H74 C238 H75 109.5 . . ?
C237 C238 H76 109.5 . . ?
H74 C238 H76 109.5 . . ?
H75 C238 H76 109.5 . . ?
C237 C239 H77 109.5 . . ?
C237 C239 H78 109.5 . . ?
H77 C239 H78 109.5 . . ?
C237 C239 H79 109.5 . . ?
H77 C239 H79 109.5 . . ?
H78 C239 H79 109.5 . . ?
C237 C240 H80 109.5 . . ?
C237 C240 H81 109.5 . . ?
H80 C240 H81 109.5 . . ?
C237 C240 H82 109.5 . . ?
H80 C240 H82 109.5 . . ?
H81 C240 H82 109.5 . . ?
O3 C3 H83 109.5 . . ?
O3 C3 H84 109.5 . . ?
H83 C3 H84 109.5 . . ?
O3 C3 H85 109.5 . . ?
H83 C3 H85 109.5 . . ?
H84 C3 H85 109.5 . . ?
O4 C4 H86 109.5 . . ?
O4 C4 H87 109.5 . . ?
H86 C4 H87 109.5 . . ?
O4 C4 H88 109.5 . . ?
H86 C4 H88 109.5 . . ?
H87 C4 H88 109.5 . . ?
O5 C5 H89 109.5 . . ?
O5 C5 H90 109.5 . . ?
H89 C5 H90 109.5 . . ?
O5 C5 H91 109.5 . . ?
H89 C5 H91 109.5 . . ?
H90 C5 H91 109.5 . . ?
O5B C5B H89B 109.5 . . ?
O5B C5B H90B 109.5 . . ?
H89B C5B H90B 109.5 . . ?
O5B C5B H91B 109.5 . . ?
H89B C5B H91B 109.5 . . ?
H90B C5B H91B 109.5 . . ?
O6 C6 H92 109.5 . . ?
O6 C6 H93 109.5 . . ?
H92 C6 H93 109.5 . . ?
O6 C6 H94 109.5 . . ?
H92 C6 H94 109.5 . . ?
H93 C6 H94 109.5 . . ?
O6B C6B H92B 109.5 . . ?
O6B C6B H93B 109.5 . . ?
H92B C6B H93B 109.5 . . ?
O6B C6B H94B 109.5 . . ?
H92B C6B H94B 109.5 . . ?
H93B C6B H94B 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
S3 S1 C11 C12 30.7(17) . . . . ?
S3 S1 C11 C16 -148.4(17) . . . . ?
C16 C11 C12 C13 -6(3) . . . . ?
S1 C11 C12 C13 175.1(17) . . . . ?
C16 C11 C12 S2 176.3(16) . . . . ?
S1 C11 C12 S2 -3(2) . . . . ?
S3 S2 C12 C13 155.9(18) . . . . ?
S3 S2 C12 C11 -26.3(18) . . . . ?
C11 C12 C13 C14 7(4) . . . . ?
S2 C12 C13 C14 -175.3(19) . . . . ?
C11 C12 C13 N2 -178.9(18) . . . . ?
S2 C12 C13 N2 -1(3) . . . . ?
C27 N2 C13 C14 64(3) . . . . ?
C27 N2 C13 C12 -111(3) . . . . ?
C12 C13 C14 C15 -4(4) . . . . ?
N2 C13 C14 C15 -178.2(19) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
C14 C15 C16 N1 179.5(19) . . . . ?
C14 C15 C16 C11 1(4) . . . . ?
C17 N1 C16 C15 22(4) . . . . ?
C17 N1 C16 C11 -160(2) . . . . ?
C12 C11 C16 C15 2(3) . . . . ?
S1 C11 C16 C15 -179.1(19) . . . . ?
C12 C11 C16 N1 -176.1(19) . . . . ?
S1 C11 C16 N1 3(3) . . . . ?
C16 N1 C17 O1 9(4) . . . . ?
C16 N1 C17 C18 177.2(18) . . . . ?
O1 C17 C18 C111 151.6(19) . . . . ?
N1 C17 C18 C111 -17(3) . . . . ?
O1 C17 C18 C121 28(3) . . . . ?
N1 C17 C18 C121 -140(2) . . . . ?
O1 C17 C18 C131 -91(2) . . . . ?
N1 C17 C18 C131 100(2) . . . . ?
C13 N2 C27 O2 27(3) . . . . ?
C13 N2 C27 C28 -157.8(18) . . . . ?
O2 C27 C28 C211 161(2) . . . . ?
N2 C27 C28 C211 -13(3) . . . . ?
O2 C27 C28 C231 38(3) . . . . ?
N2 C27 C28 C231 -137(2) . . . . ?
O2 C27 C28 C221 -79(2) . . . . ?
N2 C27 C28 C221 107(2) . . . . ?
C121 C18 C111 C116 -115.7(16) . . . . ?
C131 C18 C111 C116 7.4(17) . . . . ?
C17 C18 C111 C116 121.5(16) . . . . ?
C121 C18 C111 C112 63.0(15) . . . . ?
C131 C18 C111 C112 -173.9(11) . . . . ?
C17 C18 C111 C112 -59.8(18) . . . . ?
C116 C111 C112 C113 -1.5(19) . . . . ?
C18 C111 C112 C113 179.7(13) . . . . ?
C111 C112 C113 C114 -1(2) . . . . ?
C112 C113 C114 C115 5(2) . . . . ?
C112 C113 C114 C117 -176.8(14) . . . . ?
C113 C114 C115 C116 -6(2) . . . . ?
C117 C114 C115 C116 175.9(14) . . . . ?
C112 C111 C116 C115 0(2) . . . . ?
C18 C111 C116 C115 179.2(13) . . . . ?
C114 C115 C116 C111 3(2) . . . . ?
C113 C114 C117 C119 -53(2) . . . . ?
C115 C114 C117 C119 125.4(17) . . . . ?
C113 C114 C117 C118 62(2) . . . . ?
C115 C114 C117 C118 -119.6(17) . . . . ?
C113 C114 C117 C120 -176.3(15) . . . . ?
C115 C114 C117 C120 2(2) . . . . ?
C111 C18 C121 C126 10(2) . . . . ?
C131 C18 C121 C126 -112.6(16) . . . . ?
C17 C18 C121 C126 130.8(15) . . . . ?
C111 C18 C121 C123 -177.1(13) . . . . ?
C131 C18 C121 C123 60.0(17) . . . . ?
C17 C18 C121 C123 -56.6(19) . . . . ?
C124 C122 C123 C121 6(3) . . . . ?
C126 C121 C123 C122 -10(2) . . . . ?
C18 C121 C123 C122 177.4(14) . . . . ?
C123 C122 C124 C125 1(3) . . . . ?
C123 C122 C124 C127 178.5(17) . . . . ?
C122 C124 C125 C126 -3(2) . . . . ?
C127 C124 C125 C126 179.0(15) . . . . ?
C123 C121 C126 C125 8(2) . . . . ?
C18 C121 C126 C125 -179.6(14) . . . . ?
C124 C125 C126 C121 -1(2) . . . . ?
C122 C124 C127 C128 -12(3) . . . . ?
C125 C124 C127 C128 165.5(19) . . . . ?
C122 C124 C127 C130 100(2) . . . . ?
C125 C124 C127 C130 -82(2) . . . . ?
C122 C124 C127 C129 -134.2(19) . . . . ?
C125 C124 C127 C129 44(2) . . . . ?
C111 C18 C131 C132 87(2) . . . . ?
C121 C18 C131 C132 -149(2) . . . . ?
C17 C18 C131 C132 -29(3) . . . . ?
C111 C18 C131 C136 -87.4(17) . . . . ?
C121 C18 C131 C136 37(2) . . . . ?
C17 C18 C131 C136 157.3(16) . . . . ?
C136 C131 C132 C133 2(4) . . . . ?
C18 C131 C132 C133 -172(2) . . . . ?
C131 C132 C133 C134 -4(5) . . . . ?
C132 C133 C134 C135 5(4) . . . . ?
C132 C133 C134 C137 178(3) . . . . ?
C133 C134 C135 C136 -4(3) . . . . ?
C137 C134 C135 C136 -179(2) . . . . ?
C134 C135 C136 C131 3(3) . . . . ?
C132 C131 C136 C135 -2(3) . . . . ?
C18 C131 C136 C135 172.2(17) . . . . ?
C133 C134 C137 C139 145(3) . . . . ?
C135 C134 C137 C139 -42(4) . . . . ?
C133 C134 C137 C138 8(4) . . . . ?
C135 C134 C137 C138 -179(3) . . . . ?
C133 C134 C137 C140 -102(3) . . . . ?
C135 C134 C137 C140 72(3) . . . . ?
C231 C28 C211 C216 -7(2) . . . . ?
C221 C28 C211 C216 112.4(15) . . . . ?
C27 C28 C211 C216 -127.2(16) . . . . ?
C231 C28 C211 C212 174.1(14) . . . . ?
C221 C28 C211 C212 -66.5(18) . . . . ?
C27 C28 C211 C212 54(2) . . . . ?
C216 C211 C212 C213 -3(3) . . . . ?
C28 C211 C212 C213 176.3(18) . . . . ?
C211 C212 C213 C214 2(3) . . . . ?
C212 C213 C214 C215 -1(3) . . . . ?
C212 C213 C214 C217 179(2) . . . . ?
C213 C214 C215 C216 0(3) . . . . ?
C217 C214 C215 C216 -179.4(16) . . . . ?
C214 C215 C216 C211 -1(3) . . . . ?
C212 C211 C216 C215 2(2) . . . . ?
C28 C211 C216 C215 -177.0(15) . . . . ?
C215 C214 C217 C220 -15(3) . . . . ?
C213 C214 C217 C220 165(3) . . . . ?
C215 C214 C217 C218 104(3) . . . . ?
C213 C214 C217 C218 -76(3) . . . . ?
C215 C214 C217 C219 -138(3) . . . . ?
C213 C214 C217 C219 43(3) . . . . ?
C211 C28 C221 C226 163.5(15) . . . . ?
C231 C28 C221 C226 -73.9(18) . . . . ?
C27 C28 C221 C226 42(2) . . . . ?
C211 C28 C221 C222 -16.7(19) . . . . ?
C231 C28 C221 C222 105.9(16) . . . . ?
C27 C28 C221 C222 -138.3(17) . . . . ?
C226 C221 C222 C223 -1(2) . . . . ?
C28 C221 C222 C223 179.4(15) . . . . ?
C221 C222 C223 C224 3(3) . . . . ?
C222 C223 C224 C225 1(3) . . . . ?
C222 C223 C224 C227 176.7(16) . . . . ?
C223 C224 C225 C226 -7(3) . . . . ?
C227 C224 C225 C226 176.4(18) . . . . ?
C222 C221 C226 C225 -5(3) . . . . ?
C28 C221 C226 C225 174.9(15) . . . . ?
C224 C225 C226 C221 10(3) . . . . ?
C223 C224 C227 C229 -110(2) . . . . ?
C225 C224 C227 C229 65(2) . . . . ?
C223 C224 C227 C228 8(2) . . . . ?
C225 C224 C227 C228 -176(2) . . . . ?
C223 C224 C227 C230 130(2) . . . . ?
C225 C224 C227 C230 -55(3) . . . . ?
C211 C28 C231 C236 100.6(17) . . . . ?
C221 C28 C231 C236 -19.3(19) . . . . ?
C27 C28 C231 C236 -136.8(17) . . . . ?
C211 C28 C231 C232 -72.6(18) . . . . ?
C221 C28 C231 C232 167.6(14) . . . . ?
C27 C28 C231 C232 50.1(18) . . . . ?
C236 C231 C232 C233 2(3) . . . . ?
C28 C231 C232 C233 175.3(15) . . . . ?
C231 C232 C233 C234 2(3) . . . . ?
C232 C233 C234 C235 -2(3) . . . . ?
C232 C233 C234 C237 174.0(18) . . . . ?
C233 C234 C235 C236 0(3) . . . . ?
C237 C234 C235 C236 -176.7(16) . . . . ?
C232 C231 C236 C235 -5(2) . . . . ?
C28 C231 C236 C235 -177.5(15) . . . . ?
C234 C235 C236 C231 4(3) . . . . ?
C233 C234 C237 C238 -96(3) . . . . ?
C235 C234 C237 C238 81(3) . . . . ?
C233 C234 C237 C240 135(2) . . . . ?
C235 C234 C237 C240 -49(3) . . . . ?
C233 C234 C237 C239 18(3) . . . . ?
C235 C234 C237 C239 -166(2) . . . . ?

_refine_diff_density_max         0.725
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.102

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_RFACR01_L1-3.1MeOH-H2O      
;
PROBLEM: The value of the weighted R factor is > 0.35
Weighted R factor given 0.420
Crystal system given = monoclinic
RESPONSE: The diffractions were poor quality. Several recrystallizations did 
not give a good crystal. The crystal was carefully selected but the 
reflections were weak at the high angle and the spots were overlapped 
suggesting that it was not a single crystal.
;
_vrf_PLAT019_L1-3.1MeOH-H2O      
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0 0.972 Report
RESPONSE: The spots were broad therefore overlapped at the higher angle. 
Initial setting indicated a satisfied completeness but the final data set 
showed the value. Because the reflections at the higher angle were weak or 
disappeared, the higher can be cut off, which should result in a satisfied 
completeness. 
;
_vrf_PLAT026_L1-3.1MeOH-H2O      
;
PROBLEM: Ratio Observed / Unique Reflections too Low .... 34 %
RESPONSE: The spots were very broad and weak resulting in less intense 
reflections.
;
_vrf_PLAT084_L1-3.1MeOH-H2O      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.42 Report
RESPONSE: Although the crystal was poor quality resulting unsatisfied data, 
the chemical structure is correct. In this paper, the unexpected product was 
determined by X-ray analysis. This structure is not main but just 
supplementary information.   
;
_vrf_PLAT242_L1-3.1MeOH-H2O      
;
PROBLEM: Low Ueq as Compared to Neighbors for ..... C137 Check
PROBLEM: Low Ueq as Compared to Neighbors for ..... C217 Check
PROBLEM: Low Ueq as Compared to Neighbors for ..... C237 Check
RESPONSE: This atom is the quaternary carbon of tert-butyl group. The motion 
is significantly smaller than the neighboring methyl groups.
;
_vrf_PLAT306_L1-3.1MeOH-H2O      
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O7 Check
RESPONSE: The hydrogen atoms could not be found in the differential Fourier 
map because of the disordered structure and poor quality of the higher 
diffractions.
;
_vrf_PLAT340_L1-3.1MeOH-H2O      
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0277 Ang.
RESPONSE: Poor quality of the reflections resulted in large R values and the 
low precision. 
;
_vrf_PLAT430_L1-3.1MeOH-H2O      
;
# Alert A
PROBLEM: Short Inter D...A Contact O3 .. O7 .. 2.40 Ang.
# Alert B
PROBLEM: Short Inter D...A Contact O3 .. O3 .. 2.77 Ang.
PROBLEM: Short Inter D...A Contact O4 .. O5 .. 2.70 Ang.
PROBLEM: Short Inter D...A Contact O7 .. O6B .. 2.77 Ang.
RESPONSE: A hydrogen bond should be formed between the two atoms. But the 
hydrogen atom could not be found in the differential Fourier map.
;
_vrf_PLAT601_L1-3.1MeOH-H2O      
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 135 Ang3
RESPONSE: The void is present but the differential Fourier map did not show 
any significant structure, therefore any atom could not be placed there. This 
is probably caused by the thermal motion of the solvents in the void without 
a significant strong intermolecular interaction.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, methanol'
_database_code_depnum_ccdc_archive 'CCDC 998963'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1-Mo-8(toluene)
_audit_creation_date             2014-08-08
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
; 
(NEt4)2[MoO{S2C6H2{NHCOC(C6H4-t-Bu)3}2}2]-8(toluene) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C212 H268 Mo N6 O5 S4'
_chemical_formula_sum            'C212 H268 Mo N6 O5 S4'
_chemical_formula_weight         3204.49

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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   16.140(4)
_cell_length_b                   18.083(4)
_cell_length_c                   18.963(4)
_cell_angle_alpha                116.758(6)
_cell_angle_beta                 91.907(8)
_cell_angle_gamma                99.703(8)
_cell_volume                     4833.6(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    200
_cell_measurement_reflns_used    31314
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.53

_exptl_crystal_description       column
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.166
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9443
_exptl_absorpt_correction_T_max  0.9836
_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            36602
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.990
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             28442
_reflns_number_gt                19213
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.966

_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         28442
_refine_ls_number_parameters     2017
_refine_ls_number_restraints     1332
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0931
_refine_ls_wR_factor_ref         0.2819
_refine_ls_wR_factor_gt          0.2515
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      6.032
_refine_ls_shift/su_max          0.003
_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 0.46254(6) 0.45019(7) 0.51153(6) 0.0584(4) Uani 0.732(3) 1 d D U P A 1
Mo1B Mo 0.54437(19) 0.5613(2) 0.49091(17) 0.0642(13) Uani 0.268(3) 1 d D U P A
2
S1 S 0.5262(2) 0.3860(3) 0.3923(2) 0.0599(10) Uani 0.732(3) 1 d . U P A 1
S2 S 0.6027(2) 0.4824(3) 0.5749(2) 0.0648(10) Uani 0.732(3) 1 d . U P A 1
S3 S 0.4527(3) 0.5853(3) 0.6157(2) 0.0652(12) Uani 0.732(3) 1 d . U P A 1
S4 S 0.3726(2) 0.4847(3) 0.4338(2) 0.0619(10) Uani 0.732(3) 1 d . U P A 1
S1B S 0.5560(9) 0.4280(10) 0.3884(7) 0.080(4) Uani 0.268(3) 1 d . U P A 2
S2B S 0.6339(7) 0.5257(8) 0.5689(6) 0.068(3) Uani 0.268(3) 1 d . U P A 2
S3B S 0.4812(7) 0.6230(8) 0.6109(6) 0.059(3) Uani 0.268(3) 1 d . U P A 2
S4B S 0.4036(8) 0.5258(9) 0.4289(6) 0.073(3) Uani 0.268(3) 1 d . U P A 2
O1 O 0.7413(4) 0.2632(5) 0.2150(4) 0.0762(18) Uani 1 1 d . U . . .
O2 O 0.9065(4) 0.4544(5) 0.6121(4) 0.086(2) Uani 1 1 d . U . . .
O3 O 0.2671(4) 0.7522(4) 0.7852(4) 0.0722(17) Uani 1 1 d . U . . .
O4 O 0.1014(4) 0.5619(5) 0.3895(4) 0.086(2) Uani 1 1 d . U . . .
O5 O 0.4060(5) 0.3755(5) 0.5310(6) 0.070(2) Uani 0.732(3) 1 d D U P A 1
O5B O 0.6067(14) 0.6374(14) 0.4757(14) 0.077(5) Uani 0.268(3) 1 d D U P A 2
N1 N 0.6308(4) 0.2768(4) 0.2874(4) 0.0577(16) Uani 1 1 d . U . . .
H1 H 0.5751 0.2658 0.2835 0.069 Uiso 1 1 calc R U . . .
N2 N 0.7663(4) 0.4494(5) 0.6079(4) 0.0583(17) Uani 1 1 d . U . . .
H2 H 0.7253 0.4629 0.6378 0.070 Uiso 1 1 calc R U . . .
N3 N 0.3772(4) 0.7327(4) 0.7125(4) 0.0611(17) Uani 1 1 d . U . . .
H3 H 0.4329 0.7419 0.7167 0.073 Uiso 1 1 calc R U . . .
N4 N 0.2401(5) 0.5592(4) 0.3943(4) 0.0601(17) Uani 1 1 d . U . . .
H4 H 0.2796 0.5410 0.3637 0.072 Uiso 1 1 calc R U . . .
N5 N 0.1495(6) 0.4107(6) 0.5674(6) 0.102(3) Uani 1 1 d D U . . .
N6 N 0.8573(11) 0.6061(9) 0.4417(11) 0.189(7) Uani 1 1 d D U . . .
C11 C 0.6294(5) 0.3811(6) 0.4228(5) 0.061(2) Uani 1 1 d D U . . .
C12 C 0.6652(5) 0.4236(6) 0.5017(5) 0.065(2) Uani 1 1 d . U . . .
C13 C 0.7415(5) 0.4127(5) 0.5246(5) 0.0525(18) Uani 1 1 d . U . . .
C14 C 0.7865(5) 0.3611(6) 0.4684(6) 0.070(2) Uani 1 1 d . U . . .
H5 H 0.8401 0.3546 0.4845 0.084 Uiso 1 1 calc R U . . .
C15 C 0.7535(5) 0.3190(6) 0.3886(6) 0.068(2) Uani 1 1 d . U . . .
H6 H 0.7846 0.2843 0.3498 0.082 Uiso 1 1 calc R U . . .
C16 C 0.6751(5) 0.3277(5) 0.3657(5) 0.0526(18) Uani 1 1 d D U . . .
C17 C 0.6655(5) 0.2437(5) 0.2186(5) 0.0528(18) Uani 1 1 d . U . . .
C18 C 0.6066(5) 0.1740(5) 0.1464(5) 0.0495(16) Uani 1 1 d . U . . .
C27 C 0.8427(5) 0.4662(5) 0.6469(5) 0.0537(18) Uani 1 1 d . U . . .
C28 C 0.8496(5) 0.4969(5) 0.7380(5) 0.0523(18) Uani 1 1 d . U . . .
C31 C 0.3693(6) 0.6177(6) 0.5818(5) 0.066(2) Uani 1 1 d . U . . .
C32 C 0.3341(6) 0.5748(6) 0.5019(5) 0.065(2) Uani 1 1 d . U . . .
C33 C 0.2658(6) 0.5975(6) 0.4771(5) 0.064(2) Uani 1 1 d . U . . .
C34 C 0.2269(7) 0.6573(7) 0.5326(6) 0.086(3) Uani 1 1 d . U . . .
H7 H 0.1766 0.6695 0.5165 0.103 Uiso 1 1 calc R U . . .
C35 C 0.2620(8) 0.6993(7) 0.6117(6) 0.093(4) Uani 1 1 d . U . . .
H8 H 0.2349 0.7400 0.6496 0.112 Uiso 1 1 calc R U . . .
C36 C 0.3346(5) 0.6837(5) 0.6365(5) 0.061(2) Uani 1 1 d . U . . .
C37 C 0.3426(6) 0.7681(5) 0.7809(5) 0.058(2) Uani 1 1 d . U . . .
C38 C 0.4055(5) 0.8388(5) 0.8573(5) 0.0506(17) Uani 1 1 d . U . . .
C47 C 0.1631(6) 0.5466(6) 0.3557(5) 0.061(2) Uani 1 1 d . U . . .
C48 C 0.1577(5) 0.5141(5) 0.2644(5) 0.0541(18) Uani 1 1 d . U . . .
C51 C 0.2111(10) 0.3803(13) 0.5105(11) 0.221(10) Uani 1 1 d D U . . .
H165 H 0.1907 0.3847 0.4630 0.265 Uiso 1 1 calc R U . . .
H166 H 0.2644 0.4232 0.5346 0.265 Uiso 1 1 calc R U . . .
C52 C 0.2361(11) 0.2990(16) 0.4799(16) 0.50(4) Uani 1 1 d D U . . .
H167 H 0.2781 0.2960 0.4431 0.594 Uiso 1 1 calc R U . . .
H168 H 0.2608 0.2924 0.5242 0.594 Uiso 1 1 calc R U . . .
H169 H 0.1863 0.2535 0.4518 0.594 Uiso 1 1 calc R U . . .
C53 C 0.1484(12) 0.3554(13) 0.6071(13) 0.217(10) Uani 1 1 d D U . . .
H170 H 0.1449 0.2970 0.5644 0.261 Uiso 1 1 calc R U . . .
H171 H 0.2044 0.3726 0.6391 0.261 Uiso 1 1 calc R U . . .
C54 C 0.085(2) 0.3506(15) 0.6584(17) 0.31(2) Uani 1 1 d D U . . .
H172 H 0.0952 0.3111 0.6784 0.370 Uiso 1 1 calc R U . . .
H173 H 0.0884 0.4068 0.7034 0.370 Uiso 1 1 calc R U . . .
H174 H 0.0284 0.3307 0.6281 0.370 Uiso 1 1 calc R U . . .
C55 C 0.1821(16) 0.4944(10) 0.6238(11) 0.271(14) Uani 1 1 d D U . . .
H175 H 0.1954 0.5243 0.5916 0.325 Uiso 1 1 calc R U . . .
H176 H 0.2377 0.4925 0.6460 0.325 Uiso 1 1 calc R U . . .
C56 C 0.1491(13) 0.5544(12) 0.6924(10) 0.34(2) Uani 1 1 d D U . . .
H177 H 0.1905 0.6082 0.7184 0.411 Uiso 1 1 calc R U . . .
H178 H 0.0959 0.5639 0.6748 0.411 Uiso 1 1 calc R U . . .
H179 H 0.1388 0.5316 0.7301 0.411 Uiso 1 1 calc R U . . .
C57 C 0.0691(11) 0.3937(18) 0.5284(13) 0.235(12) Uani 1 1 d D U . . .
H180 H 0.0338 0.4196 0.5712 0.282 Uiso 1 1 calc R U . . .
H181 H 0.0491 0.3318 0.5059 0.282 Uiso 1 1 calc R U . . .
C58 C 0.0426(16) 0.414(4) 0.465(3) 0.40(3) Uani 1 1 d D U . . .
H182 H -0.0187 0.3939 0.4500 0.474 Uiso 1 1 calc R U . . .
H183 H 0.0567 0.4757 0.4853 0.474 Uiso 1 1 calc R U . . .
H184 H 0.0722 0.3868 0.4191 0.474 Uiso 1 1 calc R U . . .
C61 C 0.7921(18) 0.643(2) 0.4899(15) 0.38(2) Uani 1 1 d D U . . .
H185 H 0.7369 0.6057 0.4614 0.453 Uiso 1 1 calc R U . . .
H186 H 0.7925 0.6978 0.4898 0.453 Uiso 1 1 calc R U . . .
C62 C 0.7934(16) 0.659(2) 0.5743(19) 0.54(5) Uani 1 1 d D U . . .
H187 H 0.7448 0.6840 0.5964 0.653 Uiso 1 1 calc R U . . .
H188 H 0.7900 0.6058 0.5767 0.653 Uiso 1 1 calc R U . . .
H189 H 0.8460 0.6986 0.6053 0.653 Uiso 1 1 calc R U . . .
C63 C 0.8238(17) 0.5179(14) 0.3795(14) 0.280(14) Uani 1 1 d D U . . .
H190 H 0.8101 0.4837 0.4078 0.336 Uiso 1 1 calc R U . . .
H191 H 0.8715 0.4983 0.3497 0.336 Uiso 1 1 calc R U . . .
C64 C 0.749(2) 0.493(2) 0.3181(17) 0.38(3) Uani 1 1 d D U . . .
H192 H 0.7379 0.4317 0.2833 0.454 Uiso 1 1 calc R U . . .
H193 H 0.6987 0.5080 0.3449 0.454 Uiso 1 1 calc R U . . .
H194 H 0.7607 0.5227 0.2863 0.454 Uiso 1 1 calc R U . . .
C65 C 0.897(2) 0.6571(16) 0.4042(19) 0.330(18) Uani 1 1 d D U . . .
H195 H 0.9301 0.6215 0.3644 0.396 Uiso 1 1 calc R U . . .
H196 H 0.9383 0.7050 0.4462 0.396 Uiso 1 1 calc R U . . .
C66 C 0.849(4) 0.694(3) 0.364(3) 0.94(9) Uani 1 1 d D U . . .
H199 H 0.8894 0.7254 0.3438 1.131 Uiso 1 1 calc R U . . .
H200 H 0.8097 0.6490 0.3192 1.131 Uiso 1 1 calc R U . . .
H201 H 0.8179 0.7333 0.4018 1.131 Uiso 1 1 calc R U . . .
C67 C 0.9286(15) 0.6050(19) 0.4969(15) 0.296(16) Uani 1 1 d D U . . .
H197 H 0.8977 0.5772 0.5256 0.355 Uiso 1 1 calc R U . . .
H198 H 0.9583 0.5625 0.4595 0.355 Uiso 1 1 calc R U . . .
C68 C 1.0004(18) 0.669(3) 0.560(3) 0.51(5) Uani 1 1 d D U . . .
H202 H 1.0319 0.6405 0.5810 0.615 Uiso 1 1 calc R U . . .
H203 H 1.0386 0.6970 0.5355 0.615 Uiso 1 1 calc R U . . .
H204 H 0.9769 0.7120 0.6029 0.615 Uiso 1 1 calc R U . . .
C111 C 0.5135(5) 0.1602(5) 0.1623(5) 0.0526(18) Uani 1 1 d . U . . .
C112 C 0.4700(5) 0.0854(5) 0.1595(5) 0.0562(19) Uani 1 1 d . U . . .
H9 H 0.4970 0.0386 0.1438 0.067 Uiso 1 1 calc R U . . .
C113 C 0.3882(6) 0.0778(6) 0.1791(6) 0.063(2) Uani 1 1 d . U . . .
H10 H 0.3615 0.0264 0.1783 0.075 Uiso 1 1 calc R U . . .
C114 C 0.3449(6) 0.1408(6) 0.1992(6) 0.064(2) Uani 1 1 d . U . . .
C115 C 0.3866(5) 0.2158(5) 0.1985(5) 0.059(2) Uani 1 1 d . U . . .
H11 H 0.3581 0.2613 0.2110 0.071 Uiso 1 1 calc R U . . .
C116 C 0.4680(5) 0.2232(5) 0.1800(5) 0.058(2) Uani 1 1 d . U . . .
H12 H 0.4942 0.2739 0.1792 0.070 Uiso 1 1 calc R U . . .
C117 C 0.2555(7) 0.1333(8) 0.2249(8) 0.087(3) Uani 1 1 d . U . . .
C118 C 0.2133(9) 0.2079(11) 0.2363(11) 0.127(5) Uani 1 1 d . U . . .
H13 H 0.1570 0.1993 0.2525 0.152 Uiso 1 1 calc R U . . .
H14 H 0.2482 0.2609 0.2775 0.152 Uiso 1 1 calc R U . . .
H15 H 0.2080 0.2109 0.1861 0.152 Uiso 1 1 calc R U . . .
C119 C 0.1976(8) 0.0519(11) 0.1598(12) 0.148(6) Uani 1 1 d . U . . .
H16 H 0.1406 0.0466 0.1757 0.178 Uiso 1 1 calc R U . . .
H17 H 0.1948 0.0549 0.1095 0.178 Uiso 1 1 calc R U . . .
H18 H 0.2207 0.0027 0.1530 0.178 Uiso 1 1 calc R U . . .
C120 C 0.2658(12) 0.1284(15) 0.3047(12) 0.159(6) Uani 1 1 d . U . . .
H19 H 0.2104 0.1235 0.3237 0.190 Uiso 1 1 calc R U . . .
H20 H 0.2894 0.0789 0.2961 0.190 Uiso 1 1 calc R U . . .
H21 H 0.3042 0.1798 0.3446 0.190 Uiso 1 1 calc R U . . .
C121 C 0.6066(5) 0.1938(5) 0.0737(5) 0.0502(17) Uani 1 1 d . U . . .
C122 C 0.5444(5) 0.1473(5) 0.0093(5) 0.0547(19) Uani 1 1 d . U . . .
H22 H 0.4998 0.1075 0.0123 0.066 Uiso 1 1 calc R U . . .
C123 C 0.5447(6) 0.1564(6) -0.0593(6) 0.061(2) Uani 1 1 d . U . . .
H23 H 0.4998 0.1241 -0.1014 0.074 Uiso 1 1 calc R U . . .
C124 C 0.6107(6) 0.2129(6) -0.0678(6) 0.060(2) Uani 1 1 d . U . . .
C125 C 0.6699(6) 0.2599(6) -0.0021(6) 0.065(2) Uani 1 1 d . U . . .
H24 H 0.7144 0.3001 -0.0044 0.079 Uiso 1 1 calc R U . . .
C126 C 0.6691(5) 0.2523(5) 0.0672(6) 0.061(2) Uani 1 1 d . U . . .
H25 H 0.7117 0.2875 0.1108 0.073 Uiso 1 1 calc R U . . .
C127 C 0.6127(7) 0.2182(7) -0.1451(7) 0.078(3) Uani 1 1 d . U . . .
C128 C 0.5351(9) 0.2504(11) -0.1614(9) 0.117(4) Uani 1 1 d . U . . .
H26 H 0.5329 0.3047 -0.1158 0.140 Uiso 1 1 calc R U . . .
H27 H 0.5399 0.2579 -0.2092 0.140 Uiso 1 1 calc R U . . .
H28 H 0.4833 0.2090 -0.1694 0.140 Uiso 1 1 calc R U . . .
C129 C 0.6892(9) 0.2830(11) -0.1430(12) 0.132(5) Uani 1 1 d . U . . .
H29 H 0.6866 0.3395 -0.1012 0.159 Uiso 1 1 calc R U . . .
H30 H 0.7417 0.2676 -0.1320 0.159 Uiso 1 1 calc R U . . .
H31 H 0.6880 0.2833 -0.1946 0.159 Uiso 1 1 calc R U . . .
C130 C 0.6234(15) 0.1354(10) -0.2103(10) 0.162(8) Uani 1 1 d . U . . .
H32 H 0.6247 0.1389 -0.2604 0.194 Uiso 1 1 calc R U . . .
H33 H 0.6766 0.1223 -0.1974 0.194 Uiso 1 1 calc R U . . .
H34 H 0.5759 0.0906 -0.2161 0.194 Uiso 1 1 calc R U . . .
C131 C 0.6426(5) 0.0945(5) 0.1249(5) 0.0506(18) Uani 1 1 d . U . . .
C132 C 0.6590(5) 0.0392(5) 0.0495(5) 0.0521(18) Uani 1 1 d . U . . .
H35 H 0.6480 0.0507 0.0062 0.063 Uiso 1 1 calc R U . . .
C133 C 0.6905(5) -0.0312(5) 0.0358(6) 0.058(2) Uani 1 1 d . U . . .
H36 H 0.6998 -0.0672 -0.0169 0.070 Uiso 1 1 calc R U . . .
C134 C 0.7091(6) -0.0522(6) 0.0946(6) 0.064(2) Uani 1 1 d . U . . .
C135 C 0.6938(6) 0.0038(6) 0.1723(6) 0.071(2) Uani 1 1 d . U . . .
H37 H 0.7049 -0.0078 0.2154 0.086 Uiso 1 1 calc R U . . .
C136 C 0.6631(5) 0.0744(6) 0.1851(6) 0.064(2) Uani 1 1 d . U . . .
H38 H 0.6555 0.1116 0.2380 0.076 Uiso 1 1 calc R U . . .
C137 C 0.7433(6) -0.1299(6) 0.0817(7) 0.080(3) Uani 1 1 d D U . . .
C138 C 0.7473(16) -0.1863(11) -0.0074(11) 0.166(6) Uani 1 1 d . U . . .
H39 H 0.7812 -0.1529 -0.0290 0.199 Uiso 1 1 calc R U . . .
H40 H 0.7733 -0.2338 -0.0137 0.199 Uiso 1 1 calc R U . . .
H41 H 0.6898 -0.2080 -0.0359 0.199 Uiso 1 1 calc R U . . .
C139 C 0.8347(11) -0.1026(12) 0.1224(14) 0.174(7) Uani 1 1 d . U . . .
H42 H 0.8697 -0.0706 0.1000 0.209 Uiso 1 1 calc R U . . .
H43 H 0.8358 -0.0669 0.1797 0.209 Uiso 1 1 calc R U . . .
H44 H 0.8570 -0.1529 0.1135 0.209 Uiso 1 1 calc R U . . .
C140 C 0.6931(15) -0.1774(11) 0.1166(15) 0.204(10) Uani 1 1 d D U . . .
H45 H 0.7163 -0.2272 0.1076 0.245 Uiso 1 1 calc R U . . .
H46 H 0.6952 -0.1412 0.1739 0.245 Uiso 1 1 calc R U . . .
H47 H 0.6342 -0.1955 0.0916 0.245 Uiso 1 1 calc R U . . .
C211 C 0.7629(5) 0.5067(5) 0.7690(5) 0.0505(17) Uani 1 1 d . U . . .
C212 C 0.7210(5) 0.5685(5) 0.7694(5) 0.0519(19) Uani 1 1 d . U . . .
H48 H 0.7472 0.6058 0.7502 0.062 Uiso 1 1 calc R U . . .
C213 C 0.6462(6) 0.5770(5) 0.7954(5) 0.061(2) Uani 1 1 d . U . . .
H49 H 0.6217 0.6210 0.7950 0.073 Uiso 1 1 calc R U . . .
C214 C 0.6011(5) 0.5241(6) 0.8239(5) 0.0558(19) Uani 1 1 d . U . . .
C215 C 0.6443(5) 0.4645(6) 0.8257(6) 0.066(2) Uani 1 1 d . U . . .
H50 H 0.6182 0.4279 0.8457 0.079 Uiso 1 1 calc R U . . .
C216 C 0.7201(5) 0.4555(5) 0.8008(6) 0.060(2) Uani 1 1 d . U . . .
H51 H 0.7461 0.4138 0.8046 0.072 Uiso 1 1 calc R U . . .
C217 C 0.5178(6) 0.5373(6) 0.8551(6) 0.080(3) Uani 1 1 d D U . . .
C218 C 0.4603(8) 0.5501(13) 0.8004(10) 0.161(7) Uani 1 1 d . U . . .
H52 H 0.4927 0.5863 0.7807 0.194 Uiso 1 1 calc R U . . .
H53 H 0.4346 0.4952 0.7554 0.194 Uiso 1 1 calc R U . . .
H54 H 0.4156 0.5772 0.8291 0.194 Uiso 1 1 calc R U . . .
C219 C 0.5288(10) 0.6254(8) 0.9265(8) 0.159(6) Uani 1 1 d D U . . .
H55 H 0.5500 0.6686 0.9100 0.191 Uiso 1 1 calc R U . . .
H56 H 0.4740 0.6337 0.9463 0.191 Uiso 1 1 calc R U . . .
H57 H 0.5693 0.6303 0.9688 0.191 Uiso 1 1 calc R U . . .
C220 C 0.4866(10) 0.4857(12) 0.8936(12) 0.170(7) Uani 1 1 d D U . . .
H58 H 0.5337 0.4849 0.9271 0.204 Uiso 1 1 calc R U . . .
H59 H 0.4432 0.5098 0.9266 0.204 Uiso 1 1 calc R U . . .
H60 H 0.4621 0.4278 0.8529 0.204 Uiso 1 1 calc R U . . .
C221 C 0.9094(5) 0.5852(5) 0.7825(5) 0.0561(19) Uani 1 1 d D U . . .
C222 C 0.9678(8) 0.6196(9) 0.7514(8) 0.129(6) Uani 1 1 d . U . . .
H61 H 0.9765 0.5867 0.6977 0.155 Uiso 1 1 calc R U . . .
C223 C 1.0159(9) 0.7001(9) 0.7936(9) 0.144(7) Uani 1 1 d . U . . .
H62 H 1.0518 0.7221 0.7657 0.173 Uiso 1 1 calc R U . . .
C224 C 1.0152(6) 0.7493(6) 0.8711(7) 0.071(2) Uani 1 1 d . U . . .
C225 C 0.9607(7) 0.7138(6) 0.9051(7) 0.081(3) Uani 1 1 d . U . . .
H63 H 0.9569 0.7457 0.9602 0.097 Uiso 1 1 calc R U . . .
C226 C 0.9097(6) 0.6333(6) 0.8641(6) 0.081(3) Uani 1 1 d D U . . .
H64 H 0.8748 0.6109 0.8922 0.097 Uiso 1 1 calc R U . . .
C227 C 1.0701(6) 0.8372(6) 0.9223(8) 0.084(3) Uani 1 1 d D U . . .
C228 C 1.0221(8) 0.8962(6) 0.9770(12) 0.152(7) Uani 1 1 d D U . . .
H65 H 0.9728 0.8982 0.9468 0.182 Uiso 1 1 calc R U . . .
H66 H 1.0030 0.8770 1.0157 0.182 Uiso 1 1 calc R U . . .
H67 H 1.0584 0.9528 1.0052 0.182 Uiso 1 1 calc R U . . .
C229 C 1.1078(11) 0.8745(10) 0.8645(12) 0.155(6) Uani 1 1 d . U . . .
H68 H 1.1401 0.8357 0.8275 0.187 Uiso 1 1 calc R U . . .
H69 H 1.0611 0.8805 0.8343 0.187 Uiso 1 1 calc R U . . .
H70 H 1.1451 0.9300 0.8965 0.187 Uiso 1 1 calc R U . . .
C230 C 1.1462(7) 0.8303(7) 0.9635(9) 0.099(4) Uani 1 1 d . U . . .
H71 H 1.1757 0.7902 0.9242 0.119 Uiso 1 1 calc R U . . .
H72 H 1.1842 0.8860 0.9914 0.119 Uiso 1 1 calc R U . . .
H73 H 1.1288 0.8102 1.0019 0.119 Uiso 1 1 calc R U . . .
C231 C 0.8849(5) 0.4284(5) 0.7493(5) 0.0540(18) Uani 1 1 d . U . . .
C232 C 0.8465(6) 0.3441(6) 0.7031(6) 0.070(2) Uani 1 1 d . U . . .
H74 H 0.8003 0.3301 0.6639 0.084 Uiso 1 1 calc R U . . .
C233 C 0.8728(6) 0.2801(6) 0.7121(6) 0.071(2) Uani 1 1 d . U . . .
H75 H 0.8444 0.2231 0.6798 0.086 Uiso 1 1 calc R U . . .
C234 C 0.9412(6) 0.2987(7) 0.7684(7) 0.082(3) Uani 1 1 d . U . . .
C235 C 0.9829(7) 0.3853(7) 0.8115(8) 0.109(5) Uani 1 1 d . U . . .
H76 H 1.0326 0.4001 0.8472 0.131 Uiso 1 1 calc R U . . .
C236 C 0.9544(6) 0.4457(6) 0.8033(7) 0.078(3) Uani 1 1 d . U . . .
H77 H 0.9826 0.5029 0.8354 0.093 Uiso 1 1 calc R U . . .
C237 C 0.9716(9) 0.2303(8) 0.7823(9) 0.126(5) Uani 1 1 d D U . . .
C238 C 1.0014(17) 0.2589(14) 0.8681(13) 0.220(9) Uani 1 1 d . U . . .
H78 H 1.0361 0.3163 0.8914 0.265 Uiso 1 1 calc R U . . .
H79 H 0.9523 0.2588 0.8971 0.265 Uiso 1 1 calc R U . . .
H80 H 1.0353 0.2203 0.8719 0.265 Uiso 1 1 calc R U . . .
C239 C 0.9172(15) 0.1449(9) 0.7310(17) 0.225(9) Uani 1 1 d D U . . .
H81 H 0.8596 0.1442 0.7458 0.271 Uiso 1 1 calc R U . . .
H82 H 0.9159 0.1326 0.6751 0.271 Uiso 1 1 calc R U . . .
H83 H 0.9405 0.1020 0.7387 0.271 Uiso 1 1 calc R U . . .
C240 C 1.0565(12) 0.2210(15) 0.7525(16) 0.237(10) Uani 1 1 d D U . . .
H84 H 1.0975 0.2744 0.7827 0.285 Uiso 1 1 calc R U . . .
H85 H 1.0759 0.1760 0.7595 0.285 Uiso 1 1 calc R U . . .
H86 H 1.0513 0.2066 0.6960 0.285 Uiso 1 1 calc R U . . .
C311 C 0.4967(5) 0.8521(5) 0.8381(5) 0.0476(17) Uani 1 1 d . U . . .
C312 C 0.5409(5) 0.9258(5) 0.8403(5) 0.0565(19) Uani 1 1 d . U . . .
H87 H 0.5133 0.9720 0.8533 0.068 Uiso 1 1 calc R U . . .
C313 C 0.6222(6) 0.9342(6) 0.8246(6) 0.065(2) Uani 1 1 d . U . . .
H88 H 0.6498 0.9868 0.8283 0.078 Uiso 1 1 calc R U . . .
C314 C 0.6679(6) 0.8692(6) 0.8031(5) 0.061(2) Uani 1 1 d . U . . .
C315 C 0.6235(5) 0.7965(5) 0.8017(6) 0.060(2) Uani 1 1 d . U . . .
H89 H 0.6507 0.7500 0.7878 0.072 Uiso 1 1 calc R U . . .
C316 C 0.5413(5) 0.7877(5) 0.8194(5) 0.058(2) Uani 1 1 d . U . . .
H90 H 0.5147 0.7364 0.8187 0.070 Uiso 1 1 calc R U . . .
C317 C 0.7557(6) 0.8776(8) 0.7802(7) 0.084(3) Uani 1 1 d . U . . .
C318 C 0.8136(9) 0.9566(13) 0.8448(14) 0.194(10) Uani 1 1 d . U . . .
H91 H 0.7911 1.0065 0.8528 0.233 Uiso 1 1 calc R U . . .
H92 H 0.8164 0.9525 0.8946 0.233 Uiso 1 1 calc R U . . .
H93 H 0.8704 0.9617 0.8287 0.233 Uiso 1 1 calc R U . . .
C319 C 0.7973(9) 0.8072(12) 0.7744(14) 0.165(7) Uani 1 1 d . U . . .
H94 H 0.8543 0.8155 0.7593 0.197 Uiso 1 1 calc R U . . .
H95 H 0.8012 0.8071 0.8261 0.197 Uiso 1 1 calc R U . . .
H96 H 0.7636 0.7529 0.7341 0.197 Uiso 1 1 calc R U . . .
C320 C 0.7513(11) 0.8802(19) 0.7014(12) 0.194(10) Uani 1 1 d . U . . .
H97 H 0.7240 0.9263 0.7058 0.233 Uiso 1 1 calc R U . . .
H98 H 0.8088 0.8896 0.6875 0.233 Uiso 1 1 calc R U . . .
H99 H 0.7183 0.8263 0.6598 0.233 Uiso 1 1 calc R U . . .
C321 C 0.4037(5) 0.8178(5) 0.9261(5) 0.0481(17) Uani 1 1 d . U . . .
C322 C 0.4656(5) 0.8623(5) 0.9911(5) 0.0548(18) Uani 1 1 d . U . . .
H100 H 0.5120 0.9003 0.9881 0.066 Uiso 1 1 calc R U . . .
C323 C 0.4632(6) 0.8545(5) 1.0584(5) 0.0578(19) Uani 1 1 d . U . . .
H101 H 0.5062 0.8888 1.1019 0.069 Uiso 1 1 calc R U . . .
C324 C 0.3986(6) 0.7965(6) 1.0656(6) 0.0587(19) Uani 1 1 d . U . . .
C325 C 0.3392(6) 0.7471(6) 0.9996(6) 0.066(2) Uani 1 1 d . U . . .
H102 H 0.2965 0.7048 1.0010 0.079 Uiso 1 1 calc R U . . .
C326 C 0.3398(5) 0.7571(6) 0.9310(6) 0.061(2) Uani 1 1 d . U . . .
H103 H 0.2970 0.7228 0.8873 0.074 Uiso 1 1 calc R U . . .
C327 C 0.3947(7) 0.7903(6) 1.1442(7) 0.077(3) Uani 1 1 d D U . . .
C328 C 0.4712(9) 0.7644(14) 1.1612(12) 0.154(7) Uani 1 1 d D U . . .
H104 H 0.4742 0.7091 1.1177 0.185 Uiso 1 1 calc R U . . .
H105 H 0.5213 0.8063 1.1663 0.185 Uiso 1 1 calc R U . . .
H106 H 0.4691 0.7606 1.2111 0.185 Uiso 1 1 calc R U . . .
C329 C 0.3165(9) 0.7250(10) 1.1397(9) 0.114(4) Uani 1 1 d . U . . .
H107 H 0.2647 0.7414 1.1283 0.136 Uiso 1 1 calc R U . . .
H108 H 0.3191 0.6689 1.0973 0.136 Uiso 1 1 calc R U . . .
H109 H 0.3161 0.7234 1.1907 0.136 Uiso 1 1 calc R U . . .
C330 C 0.3942(19) 0.8750(10) 1.2128(9) 0.194(9) Uani 1 1 d . U . . .
H110 H 0.3439 0.8949 1.2039 0.232 Uiso 1 1 calc R U . . .
H111 H 0.3930 0.8698 1.2620 0.232 Uiso 1 1 calc R U . . .
H112 H 0.4453 0.9155 1.2172 0.232 Uiso 1 1 calc R U . . .
C331 C 0.3670(5) 0.9187(5) 0.8760(5) 0.0496(18) Uani 1 1 d . U . . .
C332 C 0.3480(5) 0.9385(6) 0.8143(6) 0.064(2) Uani 1 1 d . U . . .
H113 H 0.3577 0.9034 0.7615 0.077 Uiso 1 1 calc R U . . .
C333 C 0.3156(6) 1.0087(6) 0.8313(6) 0.065(2) Uani 1 1 d . U . . .
H114 H 0.3032 1.0215 0.7891 0.078 Uiso 1 1 calc R U . . .
C334 C 0.2997(5) 1.0620(5) 0.9067(6) 0.0580(19) Uani 1 1 d . U . . .
C335 C 0.3183(5) 1.0420(5) 0.9668(5) 0.0551(19) Uani 1 1 d . U . . .
H115 H 0.3091 1.0777 1.0197 0.066 Uiso 1 1 calc R U . . .
C336 C 0.3502(5) 0.9704(5) 0.9508(5) 0.0517(18) Uani 1 1 d . U . . .
H116 H 0.3608 0.9568 0.9927 0.062 Uiso 1 1 calc R U . . .
C337 C 0.2621(6) 1.1400(6) 0.9214(7) 0.075(2) Uani 1 1 d . U . . .
C338 C 0.2532(13) 1.1902(11) 1.0114(11) 0.151(6) Uani 1 1 d D U . . .
H117 H 0.3094 1.2112 1.0424 0.181 Uiso 1 1 calc R U . . .
H118 H 0.2268 1.2381 1.0202 0.181 Uiso 1 1 calc R U . . .
H119 H 0.2179 1.1528 1.0283 0.181 Uiso 1 1 calc R U . . .
C339 C 0.1742(10) 1.1120(11) 0.8813(14) 0.163(7) Uani 1 1 d . U . . .
H120 H 0.1411 1.0746 0.8995 0.196 Uiso 1 1 calc R U . . .
H121 H 0.1488 1.1614 0.8944 0.196 Uiso 1 1 calc R U . . .
H122 H 0.1745 1.0813 0.8236 0.196 Uiso 1 1 calc R U . . .
C340 C 0.3203(13) 1.1973(11) 0.8999(15) 0.166(7) Uani 1 1 d . U . . .
H123 H 0.3766 1.2121 0.9295 0.199 Uiso 1 1 calc R U . . .
H124 H 0.3242 1.1688 0.8427 0.199 Uiso 1 1 calc R U . . .
H125 H 0.2985 1.2489 0.9134 0.199 Uiso 1 1 calc R U . . .
C411 C 0.2441(5) 0.5040(5) 0.2318(5) 0.0473(17) Uani 1 1 d . U . . .
C412 C 0.2848(5) 0.4440(5) 0.2350(5) 0.060(2) Uani 1 1 d . U . . .
H126 H 0.2585 0.4084 0.2560 0.072 Uiso 1 1 calc R U . . .
C413 C 0.3636(6) 0.4346(6) 0.2082(5) 0.060(2) Uani 1 1 d . U . . .
H127 H 0.3896 0.3925 0.2112 0.072 Uiso 1 1 calc R U . . .
C414 C 0.4049(5) 0.4847(5) 0.1774(5) 0.0570(19) Uani 1 1 d . U . . .
C415 C 0.3633(6) 0.5427(6) 0.1726(7) 0.069(3) Uani 1 1 d . U . . .
H128 H 0.3890 0.5774 0.1505 0.083 Uiso 1 1 calc R U . . .
C416 C 0.2845(5) 0.5526(6) 0.1992(6) 0.063(2) Uani 1 1 d . U . . .
H129 H 0.2581 0.5936 0.1948 0.076 Uiso 1 1 calc R U . . .
C417 C 0.4938(6) 0.4764(7) 0.1523(7) 0.083(3) Uani 1 1 d D U . . .
C418 C 0.5515(7) 0.4742(12) 0.2119(10) 0.136(5) Uani 1 1 d D U . . .
H130 H 0.5229 0.4353 0.2305 0.163 Uiso 1 1 calc R U . . .
H131 H 0.6017 0.4549 0.1882 0.163 Uiso 1 1 calc R U . . .
H132 H 0.5686 0.5311 0.2569 0.163 Uiso 1 1 calc R U . . .
C419 C 0.4836(11) 0.3829(11) 0.0787(12) 0.157(6) Uani 1 1 d . U . . .
H133 H 0.4453 0.3773 0.0346 0.189 Uiso 1 1 calc R U . . .
H134 H 0.5391 0.3738 0.0613 0.189 Uiso 1 1 calc R U . . .
H135 H 0.4600 0.3406 0.0956 0.189 Uiso 1 1 calc R U . . .
C420 C 0.5273(10) 0.5321(13) 0.1185(13) 0.161(8) Uani 1 1 d . U . . .
H136 H 0.4837 0.5288 0.0794 0.193 Uiso 1 1 calc R U . . .
H137 H 0.5437 0.5905 0.1611 0.193 Uiso 1 1 calc R U . . .
H138 H 0.5769 0.5142 0.0924 0.193 Uiso 1 1 calc R U . . .
C421 C 0.0983(5) 0.4273(5) 0.2215(5) 0.0568(19) Uani 1 1 d . U . . .
C422 C 0.0472(8) 0.3912(8) 0.2579(7) 0.103(4) Uani 1 1 d . U . . .
H139 H 0.0477 0.4212 0.3139 0.124 Uiso 1 1 calc R U . . .
C423 C -0.0068(9) 0.3106(8) 0.2154(9) 0.119(5) Uani 1 1 d . U . . .
H140 H -0.0446 0.2899 0.2428 0.143 Uiso 1 1 calc R U . . .
C424 C -0.0057(6) 0.2624(6) 0.1365(8) 0.076(3) Uani 1 1 d . U . . .
C425 C 0.0464(7) 0.2995(6) 0.0978(7) 0.079(3) Uani 1 1 d . U . . .
H141 H 0.0467 0.2690 0.0419 0.095 Uiso 1 1 calc R U . . .
C426 C 0.0961(6) 0.3780(5) 0.1391(5) 0.066(2) Uani 1 1 d . U . . .
H142 H 0.1307 0.4005 0.1109 0.079 Uiso 1 1 calc R U . . .
C427 C -0.0616(6) 0.1742(7) 0.0881(9) 0.093(3) Uani 1 1 d . U . . .
C428 C -0.0109(8) 0.1145(7) 0.0288(14) 0.178(9) Uani 1 1 d . U . . .
H143 H 0.0114 0.1383 -0.0057 0.214 Uiso 1 1 calc R U . . .
H144 H 0.0362 0.1081 0.0580 0.214 Uiso 1 1 calc R U . . .
H145 H -0.0480 0.0591 -0.0038 0.214 Uiso 1 1 calc R U . . .
C429 C -0.0945(10) 0.1377(9) 0.1392(12) 0.138(6) Uani 1 1 d . U . . .
H146 H -0.0471 0.1335 0.1700 0.166 Uiso 1 1 calc R U . . .
H147 H -0.1290 0.1741 0.1757 0.166 Uiso 1 1 calc R U . . .
H148 H -0.1294 0.0812 0.1062 0.166 Uiso 1 1 calc R U . . .
C430 C -0.1372(7) 0.1789(7) 0.0429(8) 0.094(3) Uani 1 1 d . U . . .
H149 H -0.1181 0.2030 0.0078 0.112 Uiso 1 1 calc R U . . .
H150 H -0.1716 0.1218 0.0110 0.112 Uiso 1 1 calc R U . . .
H151 H -0.1713 0.2147 0.0805 0.112 Uiso 1 1 calc R U . . .
C431 C 0.1228(5) 0.5828(5) 0.2529(5) 0.0562(19) Uani 1 1 d . U . . .
C432 C 0.1620(5) 0.6685(6) 0.2978(6) 0.067(2) Uani 1 1 d . U . . .
H152 H 0.2080 0.6840 0.3376 0.081 Uiso 1 1 calc R U . . .
C433 C 0.1359(7) 0.7292(7) 0.2856(7) 0.085(3) Uani 1 1 d . U . . .
H153 H 0.1670 0.7857 0.3153 0.102 Uiso 1 1 calc R U . . .
C434 C 0.0665(7) 0.7147(7) 0.2324(7) 0.081(3) Uani 1 1 d . U . . .
C435 C 0.0251(6) 0.6314(7) 0.1916(7) 0.084(3) Uani 1 1 d . U . . .
H154 H -0.0236 0.6172 0.1548 0.101 Uiso 1 1 calc R U . . .
C436 C 0.0520(6) 0.5657(6) 0.2020(6) 0.070(2) Uani 1 1 d . U . . .
H155 H 0.0205 0.5093 0.1734 0.085 Uiso 1 1 calc R U . . .
C437 C 0.0351(9) 0.7837(8) 0.2217(9) 0.105(4) Uani 1 1 d . U . . .
C438 C 0.021(2) 0.7613(13) 0.1386(13) 0.250(12) Uani 1 1 d . U . . .
H156 H 0.0708 0.7433 0.1132 0.299 Uiso 1 1 calc R U . . .
H157 H -0.0287 0.7148 0.1131 0.299 Uiso 1 1 calc R U . . .
H158 H 0.0108 0.8104 0.1329 0.299 Uiso 1 1 calc R U . . .
C439 C -0.028(2) 0.810(2) 0.265(2) 0.270(13) Uani 1 1 d . U . . .
H159 H -0.0117 0.8234 0.3202 0.324 Uiso 1 1 calc R U . . .
H160 H -0.0397 0.8604 0.2629 0.324 Uiso 1 1 calc R U . . .
H161 H -0.0792 0.7649 0.2430 0.324 Uiso 1 1 calc R U . . .
C440 C 0.1035(16) 0.8597(12) 0.2490(18) 0.258(12) Uani 1 1 d . U . . .
H162 H 0.1518 0.8446 0.2194 0.309 Uiso 1 1 calc R U . . .
H163 H 0.0827 0.9028 0.2396 0.309 Uiso 1 1 calc R U . . .
H164 H 0.1212 0.8821 0.3060 0.309 Uiso 1 1 calc R U . . .
C511 C 0.5780(12) 0.1971(14) 0.5239(9) 0.197(8) Uani 1 1 d DG U . . .
C512 C 0.5399(10) 0.2180(10) 0.4704(12) 0.177(7) Uani 1 1 d G U . . .
H205 H 0.5256 0.2720 0.4888 0.212 Uiso 1 1 calc R U . . .
C513 C 0.5228(11) 0.1600(15) 0.3901(11) 0.205(8) Uani 1 1 d G U . . .
H206 H 0.4968 0.1743 0.3536 0.246 Uiso 1 1 calc R U . . .
C514 C 0.5438(14) 0.0811(13) 0.3632(11) 0.258(12) Uani 1 1 d G U . . .
H207 H 0.5321 0.0414 0.3083 0.310 Uiso 1 1 calc R U . . .
C515 C 0.5819(15) 0.0601(12) 0.4167(17) 0.293(14) Uani 1 1 d G U . . .
H208 H 0.5962 0.0061 0.3983 0.351 Uiso 1 1 calc R U . . .
C516 C 0.5990(14) 0.1181(17) 0.4970(16) 0.285(14) Uani 1 1 d G U . . .
H209 H 0.6250 0.1038 0.5335 0.343 Uiso 1 1 calc R U . . .
C517 C 0.5947(15) 0.2696(17) 0.6110(13) 0.243(12) Uani 1 1 d D U . . .
H210 H 0.5923 0.3234 0.6110 0.292 Uiso 1 1 calc R U . . .
H211 H 0.6509 0.2731 0.6351 0.292 Uiso 1 1 calc R U . . .
H212 H 0.5515 0.2578 0.6417 0.292 Uiso 1 1 calc R U . . .
C521 C 0.2070(6) 0.4713(5) 0.9502(6) 0.114(4) Uani 1 1 d DG U . . .
C522 C 0.1529(6) 0.5099(7) 1.0047(5) 0.115(4) Uani 1 1 d G U . . .
H213 H 0.1417 0.4943 1.0456 0.138 Uiso 1 1 calc R U . . .
C523 C 0.1154(6) 0.5713(6) 0.9995(6) 0.139(5) Uani 1 1 d G U . . .
H214 H 0.0784 0.5976 1.0367 0.166 Uiso 1 1 calc R U . . .
C524 C 0.1319(7) 0.5941(6) 0.9396(7) 0.128(5) Uani 1 1 d G U . . .
H215 H 0.1062 0.6360 0.9360 0.154 Uiso 1 1 calc R U . . .
C525 C 0.1859(7) 0.5555(7) 0.8851(6) 0.148(5) Uani 1 1 d G U . . .
H216 H 0.1972 0.5711 0.8442 0.177 Uiso 1 1 calc R U . . .
C526 C 0.2235(6) 0.4941(7) 0.8904(5) 0.111(4) Uani 1 1 d G U . . .
H217 H 0.2604 0.4678 0.8531 0.134 Uiso 1 1 calc R U . . .
C527 C 0.2455(12) 0.4096(11) 0.9599(14) 0.154(7) Uani 1 1 d D U . . .
H218 H 0.2956 0.4386 0.9998 0.185 Uiso 1 1 calc R U . . .
H219 H 0.2624 0.3717 0.9090 0.185 Uiso 1 1 calc R U . . .
H220 H 0.2048 0.3766 0.9775 0.185 Uiso 1 1 calc R U . . .
C531 C 0.7977(6) 0.5357(5) 0.0524(6) 0.104(3) Uani 1 1 d DG U . . .
C532 C 0.8528(6) 0.4948(7) 0.0004(5) 0.123(4) Uani 1 1 d G U . . .
H221 H 0.8649 0.5070 -0.0424 0.147 Uiso 1 1 calc R U . . .
C533 C 0.8901(6) 0.4360(6) 0.0109(7) 0.144(5) Uani 1 1 d G U . . .
H222 H 0.9277 0.4081 -0.0246 0.173 Uiso 1 1 calc R U . . .
C534 C 0.8723(7) 0.4181(6) 0.0735(8) 0.148(6) Uani 1 1 d G U . . .
H223 H 0.8978 0.3780 0.0807 0.178 Uiso 1 1 calc R U . . .
C535 C 0.8173(7) 0.4590(7) 0.1255(7) 0.136(5) Uani 1 1 d G U . . .
H224 H 0.8052 0.4468 0.1683 0.163 Uiso 1 1 calc R U . . .
C536 C 0.7800(6) 0.5178(7) 0.1150(6) 0.118(4) Uani 1 1 d G U . . .
H225 H 0.7423 0.5458 0.1505 0.141 Uiso 1 1 calc R U . . .
C537 C 0.7542(13) 0.5971(11) 0.0418(14) 0.162(7) Uani 1 1 d D U . . .
H226 H 0.7406 0.5789 -0.0151 0.194 Uiso 1 1 calc R U . . .
H227 H 0.7915 0.6533 0.0669 0.194 Uiso 1 1 calc R U . . .
H228 H 0.7018 0.5996 0.0667 0.194 Uiso 1 1 calc R U . . .
C541 C 0.9842(13) 0.1234(12) 0.4647(13) 0.236(10) Uani 1 1 d DG U . . .
C542 C 0.9087(15) 0.1511(12) 0.4827(12) 0.250(11) Uani 1 1 d DG U . . .
H229 H 0.8940 0.1705 0.5352 0.300 Uiso 1 1 calc R U . . .
C543 C 0.8547(11) 0.1505(12) 0.4236(17) 0.255(11) Uani 1 1 d G U . . .
H230 H 0.8031 0.1695 0.4359 0.306 Uiso 1 1 calc R U . . .
C544 C 0.8762(14) 0.1221(12) 0.3467(14) 0.219(9) Uani 1 1 d G U . . .
H231 H 0.8393 0.1217 0.3064 0.262 Uiso 1 1 calc R U . . .
C545 C 0.9517(17) 0.0944(12) 0.3288(11) 0.248(11) Uani 1 1 d G U . . .
H232 H 0.9664 0.0750 0.2762 0.297 Uiso 1 1 calc R U . . .
C546 C 1.0057(11) 0.0950(11) 0.3878(15) 0.228(10) Uani 1 1 d DG U . . .
H233 H 1.0573 0.0760 0.3755 0.273 Uiso 1 1 calc R U . . .
C547 C 1.0454(18) 0.135(2) 0.529(2) 0.40(2) Uani 1 1 d D U . . .
H234 H 1.0949 0.1120 0.5072 0.483 Uiso 1 1 calc R U . . .
H235 H 1.0632 0.1950 0.5666 0.483 Uiso 1 1 calc R U . . .
H236 H 1.0191 0.1044 0.5573 0.483 Uiso 1 1 calc R U . . .
C551 C 0.1353(11) 0.8774(12) 0.5803(13) 0.234(10) Uani 1 1 d DG U . . .
C552 C 0.1139(14) 0.9011(13) 0.6568(12) 0.243(11) Uani 1 1 d DG U . . .
H237 H 0.1531 0.9039 0.6968 0.291 Uiso 1 1 calc R U . . .
C553 C 0.0350(15) 0.9206(13) 0.6747(11) 0.241(11) Uani 1 1 d G U . . .
H238 H 0.0204 0.9368 0.7270 0.289 Uiso 1 1 calc R U . . .
C554 C -0.0224(11) 0.9165(12) 0.6161(14) 0.228(10) Uani 1 1 d G U . . .
H239 H -0.0763 0.9299 0.6284 0.274 Uiso 1 1 calc R U . . .
C555 C -0.0009(11) 0.8929(12) 0.5396(12) 0.207(8) Uani 1 1 d G U . . .
H240 H -0.0402 0.8901 0.4996 0.248 Uiso 1 1 calc R U . . .
C556 C 0.0779(13) 0.8733(12) 0.5217(10) 0.239(11) Uani 1 1 d DG U . . .
H241 H 0.0926 0.8572 0.4694 0.287 Uiso 1 1 calc R U . . .
C557 C 0.2232(17) 0.860(3) 0.560(2) 0.332(19) Uani 1 1 d D U . . .
H242 H 0.2265 0.8440 0.5034 0.398 Uiso 1 1 calc R U . . .
H243 H 0.2664 0.9105 0.5927 0.398 Uiso 1 1 calc R U . . .
H244 H 0.2329 0.8131 0.5700 0.398 Uiso 1 1 calc R U . . .
C561 C 0.302(2) 0.097(2) 0.520(2) 0.46(2) Uani 1 1 d DG U . . .
C562 C 0.3704(16) 0.163(3) 0.564(3) 0.47(2) Uani 1 1 d DG U . . .
H245 H 0.4205 0.1683 0.5399 0.564 Uiso 1 1 calc R U . . .
C563 C 0.366(3) 0.221(2) 0.642(3) 0.50(2) Uani 1 1 d G U . . .
H246 H 0.4124 0.2660 0.6712 0.595 Uiso 1 1 calc R U . . .
C564 C 0.292(3) 0.213(3) 0.676(2) 0.43(2) Uani 1 1 d G U . . .
H247 H 0.2889 0.2528 0.7295 0.519 Uiso 1 1 calc R U . . .
C565 C 0.224(3) 0.147(3) 0.633(3) 0.45(2) Uani 1 1 d G U . . .
H248 H 0.1735 0.1419 0.6565 0.535 Uiso 1 1 calc R U . . .
C566 C 0.228(2) 0.089(3) 0.555(3) 0.44(2) Uani 1 1 d DG U . . .
H249 H 0.1816 0.0442 0.5252 0.532 Uiso 1 1 calc R U . . .
C567 C 0.305(4) 0.037(4) 0.435(3) 0.46(3) Uani 1 1 d D U . . .
H250 H 0.2521 -0.0054 0.4138 0.554 Uiso 1 1 calc R U . . .
H251 H 0.3134 0.0681 0.4042 0.554 Uiso 1 1 calc R U . . .
H252 H 0.3526 0.0083 0.4318 0.554 Uiso 1 1 calc R U . . .
C571 C 0.4555(16) 0.8301(18) 0.5450(15) 0.310(15) Uani 1 1 d DG U . . .
C572 C 0.4578(15) 0.7480(16) 0.4891(19) 0.295(12) Uani 1 1 d DG U . . .
H253 H 0.4772 0.7108 0.5055 0.354 Uiso 1 1 calc R U . . .
C573 C 0.4318(17) 0.7205(17) 0.4091(17) 0.313(14) Uani 1 1 d G U . . .
H254 H 0.4334 0.6644 0.3709 0.375 Uiso 1 1 calc R U . . .
C574 C 0.4033(17) 0.775(3) 0.3851(16) 0.354(18) Uani 1 1 d G U . . .
H255 H 0.3855 0.7561 0.3304 0.425 Uiso 1 1 calc R U . . .
C575 C 0.4010(18) 0.857(2) 0.441(2) 0.362(18) Uani 1 1 d G U . . .
H256 H 0.3816 0.8942 0.4246 0.435 Uiso 1 1 calc R U . . .
C576 C 0.427(2) 0.8846(16) 0.521(2) 0.380(18) Uani 1 1 d DG U . . .
H257 H 0.4255 0.9406 0.5592 0.456 Uiso 1 1 calc R U . . .
C577 C 0.505(2) 0.865(3) 0.6224(16) 0.351(19) Uani 1 1 d D U . . .
H258 H 0.4672 0.8770 0.6637 0.421 Uiso 1 1 calc R U . . .
H259 H 0.5440 0.9178 0.6325 0.421 Uiso 1 1 calc R U . . .
H260 H 0.5378 0.8244 0.6230 0.421 Uiso 1 1 calc R U . . .
C581 C 0.7561(17) 0.9169(17) 0.4750(15) 0.338(17) Uani 1 1 d DG U . . .
C582 C 0.7868(14) 0.9193(16) 0.4083(19) 0.263(12) Uani 1 1 d DG U . . .
H261 H 0.8277 0.9667 0.4142 0.316 Uiso 1 1 calc R U . . .
C583 C 0.7577(17) 0.852(2) 0.3330(16) 0.290(14) Uani 1 1 d G U . . .
H262 H 0.7787 0.8541 0.2874 0.348 Uiso 1 1 calc R U . . .
C584 C 0.6978(18) 0.7830(17) 0.3244(16) 0.313(16) Uani 1 1 d G U . . .
H263 H 0.6778 0.7372 0.2729 0.376 Uiso 1 1 calc R U . . .
C585 C 0.6670(15) 0.7805(17) 0.391(2) 0.322(16) Uani 1 1 d G U . . .
H264 H 0.6261 0.7331 0.3852 0.387 Uiso 1 1 calc R U . . .
C586 C 0.6962(18) 0.847(2) 0.4664(17) 0.334(17) Uani 1 1 d DG U . . .
H265 H 0.6752 0.8458 0.5119 0.401 Uiso 1 1 calc R U . . .
C587 C 0.789(3) 0.985(3) 0.554(2) 0.41(2) Uani 1 1 d D U . . .
H266 H 0.7607 0.9738 0.5938 0.496 Uiso 1 1 calc R U . . .
H267 H 0.8500 0.9899 0.5634 0.496 Uiso 1 1 calc R U . . .
H268 H 0.7781 1.0386 0.5573 0.496 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 1.687(7) . ?
Mo1 S2 2.377(4) . ?
Mo1 S4 2.380(4) . ?
Mo1 S3 2.388(4) . ?
Mo1 S1 2.389(4) . ?
Mo1B O5B 1.702(19) . ?
Mo1B S1B 2.363(13) . ?
Mo1B S4B 2.369(13) . ?
Mo1B S2B 2.391(10) . ?
Mo1B S3B 2.390(11) . ?
S1 C11 1.776(9) . ?
S2 C12 1.790(8) . ?
S3 C31 1.765(9) . ?
S4 C32 1.791(9) . ?
S1B C11 1.827(14) . ?
S2B C12 1.880(13) . ?
S3B C31 1.846(14) . ?
S4B C32 1.814(13) . ?
O1 C17 1.229(10) . ?
O2 C27 1.239(10) . ?
O3 C37 1.218(10) . ?
O4 C47 1.206(10) . ?
N1 C17 1.354(10) . ?
N1 C16 1.428(11) . ?
N1 H1 0.8800 . ?
N2 C27 1.332(10) . ?
N2 C13 1.421(10) . ?
N2 H2 0.8800 . ?
N3 C37 1.351(11) . ?
N3 C36 1.384(11) . ?
N3 H3 0.8800 . ?
N4 C47 1.351(11) . ?
N4 C33 1.414(11) . ?
N4 H4 0.8800 . ?
N5 C57 1.386(15) . ?
N5 C55 1.396(14) . ?
N5 C51 1.475(13) . ?
N5 C53 1.496(14) . ?
N6 C61 1.46(2) . ?
N6 C63 1.48(2) . ?
N6 C65 1.48(2) . ?
N6 C67 1.54(2) . ?
C11 C12 1.385(12) . ?
C11 C16 1.413(10) . ?
C12 C13 1.366(11) . ?
C13 C14 1.385(12) . ?
C14 C15 1.388(13) . ?
C14 H5 0.9500 . ?
C15 C16 1.381(11) . ?
C15 H6 0.9500 . ?
C17 C18 1.524(12) . ?
C18 C131 1.530(11) . ?
C18 C111 1.542(11) . ?
C18 C121 1.574(11) . ?
C27 C28 1.552(12) . ?
C28 C231 1.540(12) . ?
C28 C211 1.542(11) . ?
C28 C221 1.551(12) . ?
C31 C32 1.399(12) . ?
C31 C36 1.400(11) . ?
C32 C33 1.377(12) . ?
C33 C34 1.385(13) . ?
C34 C35 1.386(14) . ?
C34 H7 0.9500 . ?
C35 C36 1.368(13) . ?
C35 H8 0.9500 . ?
C37 C38 1.600(12) . ?
C38 C321 1.513(12) . ?
C38 C311 1.534(11) . ?
C38 C331 1.567(10) . ?
C47 C48 1.552(12) . ?
C48 C421 1.529(12) . ?
C48 C431 1.543(11) . ?
C48 C411 1.549(11) . ?
C51 C52 1.45(2) . ?
C51 H165 0.9900 . ?
C51 H166 0.9900 . ?
C52 H167 0.9800 . ?
C52 H168 0.9800 . ?
C52 H169 0.9800 . ?
C53 C54 1.455(12) . ?
C53 H170 0.9900 . ?
C53 H171 0.9900 . ?
C54 H172 0.9800 . ?
C54 H173 0.9800 . ?
C54 H174 0.9800 . ?
C55 C56 1.458(12) . ?
C55 H175 0.9900 . ?
C55 H176 0.9900 . ?
C56 H177 0.9800 . ?
C56 H178 0.9800 . ?
C56 H179 0.9800 . ?
C57 C58 1.47(2) . ?
C57 H180 0.9900 . ?
C57 H181 0.9900 . ?
C58 H182 0.9800 . ?
C58 H183 0.9800 . ?
C58 H184 0.9800 . ?
C61 C62 1.49(2) . ?
C61 H185 0.9900 . ?
C61 H186 0.9900 . ?
C62 H187 0.9800 . ?
C62 H188 0.9800 . ?
C62 H189 0.9800 . ?
C63 C64 1.508(13) . ?
C63 H190 0.9900 . ?
C63 H191 0.9900 . ?
C64 H192 0.9800 . ?
C64 H193 0.9800 . ?
C64 H194 0.9800 . ?
C65 C66 1.492(13) . ?
C65 H195 0.9900 . ?
C65 H196 0.9900 . ?
C66 H199 0.9800 . ?
C66 H200 0.9800 . ?
C66 H201 0.9800 . ?
C67 C68 1.52(2) . ?
C67 H197 0.9900 . ?
C67 H198 0.9900 . ?
C68 H202 0.9800 . ?
C68 H203 0.9800 . ?
C68 H204 0.9800 . ?
C111 C116 1.380(11) . ?
C111 C112 1.392(12) . ?
C112 C113 1.386(12) . ?
C112 H9 0.9500 . ?
C113 C114 1.351(13) . ?
C113 H10 0.9500 . ?
C114 C115 1.414(13) . ?
C114 C117 1.543(13) . ?
C115 C116 1.371(12) . ?
C115 H11 0.9500 . ?
C116 H12 0.9500 . ?
C117 C119 1.54(2) . ?
C117 C118 1.546(18) . ?
C117 C120 1.56(2) . ?
C118 H13 0.9800 . ?
C118 H14 0.9800 . ?
C118 H15 0.9800 . ?
C119 H16 0.9800 . ?
C119 H17 0.9800 . ?
C119 H18 0.9800 . ?
C120 H19 0.9800 . ?
C120 H20 0.9800 . ?
C120 H21 0.9800 . ?
C121 C126 1.385(12) . ?
C121 C122 1.383(11) . ?
C122 C123 1.383(12) . ?
C122 H22 0.9500 . ?
C123 C124 1.413(13) . ?
C123 H23 0.9500 . ?
C124 C125 1.372(14) . ?
C124 C127 1.511(14) . ?
C125 C126 1.381(13) . ?
C125 H24 0.9500 . ?
C126 H25 0.9500 . ?
C127 C130 1.495(18) . ?
C127 C129 1.540(17) . ?
C127 C128 1.545(17) . ?
C128 H26 0.9800 . ?
C128 H27 0.9800 . ?
C128 H28 0.9800 . ?
C129 H29 0.9800 . ?
C129 H30 0.9800 . ?
C129 H31 0.9800 . ?
C130 H32 0.9800 . ?
C130 H33 0.9800 . ?
C130 H34 0.9800 . ?
C131 C136 1.391(12) . ?
C131 C132 1.394(11) . ?
C132 C133 1.370(11) . ?
C132 H35 0.9500 . ?
C133 C134 1.367(13) . ?
C133 H36 0.9500 . ?
C134 C135 1.422(14) . ?
C134 C137 1.517(12) . ?
C135 C136 1.369(12) . ?
C135 H37 0.9500 . ?
C136 H38 0.9500 . ?
C137 C140 1.465(11) . ?
C137 C139 1.53(2) . ?
C137 C138 1.54(2) . ?
C138 H39 0.9800 . ?
C138 H40 0.9800 . ?
C138 H41 0.9800 . ?
C139 H42 0.9800 . ?
C139 H43 0.9800 . ?
C139 H44 0.9800 . ?
C140 H45 0.9800 . ?
C140 H46 0.9800 . ?
C140 H47 0.9800 . ?
C211 C212 1.397(11) . ?
C211 C216 1.419(12) . ?
C212 C213 1.327(11) . ?
C212 H48 0.9500 . ?
C213 C214 1.411(12) . ?
C213 H49 0.9500 . ?
C214 C215 1.390(11) . ?
C214 C217 1.500(12) . ?
C215 C216 1.335(11) . ?
C215 H50 0.9500 . ?
C216 H51 0.9500 . ?
C217 C220 1.461(10) . ?
C217 C218 1.489(16) . ?
C217 C219 1.533(11) . ?
C218 H52 0.9800 . ?
C218 H53 0.9800 . ?
C218 H54 0.9800 . ?
C219 H55 0.9800 . ?
C219 H56 0.9800 . ?
C219 H57 0.9800 . ?
C220 H58 0.9800 . ?
C220 H59 0.9800 . ?
C220 H60 0.9800 . ?
C221 C222 1.338(14) . ?
C221 C226 1.393(12) . ?
C222 C223 1.376(17) . ?
C222 H61 0.9500 . ?
C223 C224 1.335(18) . ?
C223 H62 0.9500 . ?
C224 C225 1.350(16) . ?
C224 C227 1.526(14) . ?
C225 C226 1.391(13) . ?
C225 H63 0.9500 . ?
C226 H64 0.9500 . ?
C227 C228 1.466(14) . ?
C227 C230 1.486(16) . ?
C227 C229 1.61(2) . ?
C228 H65 0.9800 . ?
C228 H66 0.9800 . ?
C228 H67 0.9800 . ?
C229 H68 0.9800 . ?
C229 H69 0.9800 . ?
C229 H70 0.9800 . ?
C230 H71 0.9800 . ?
C230 H72 0.9800 . ?
C230 H73 0.9800 . ?
C231 C232 1.385(12) . ?
C231 C236 1.386(13) . ?
C232 C233 1.374(13) . ?
C232 H74 0.9500 . ?
C233 C234 1.395(14) . ?
C233 H75 0.9500 . ?
C234 C235 1.425(16) . ?
C234 C237 1.525(15) . ?
C235 C236 1.322(13) . ?
C235 H76 0.9500 . ?
C236 H77 0.9500 . ?
C237 C239 1.495(12) . ?
C237 C240 1.505(12) . ?
C237 C238 1.50(2) . ?
C238 H78 0.9800 . ?
C238 H79 0.9800 . ?
C238 H80 0.9800 . ?
C239 H81 0.9800 . ?
C239 H82 0.9800 . ?
C239 H83 0.9800 . ?
C240 H84 0.9800 . ?
C240 H85 0.9800 . ?
C240 H86 0.9800 . ?
C311 C312 1.384(12) . ?
C311 C316 1.389(10) . ?
C312 C313 1.354(12) . ?
C312 H87 0.9500 . ?
C313 C314 1.404(12) . ?
C313 H88 0.9500 . ?
C314 C315 1.376(13) . ?
C314 C317 1.500(13) . ?
C315 C316 1.379(12) . ?
C315 H89 0.9500 . ?
C316 H90 0.9500 . ?
C317 C319 1.501(19) . ?
C317 C320 1.52(2) . ?
C317 C318 1.52(2) . ?
C318 H91 0.9800 . ?
C318 H92 0.9800 . ?
C318 H93 0.9800 . ?
C319 H94 0.9800 . ?
C319 H95 0.9800 . ?
C319 H96 0.9800 . ?
C320 H97 0.9800 . ?
C320 H98 0.9800 . ?
C320 H99 0.9800 . ?
C321 C322 1.385(11) . ?
C321 C326 1.413(12) . ?
C322 C323 1.347(12) . ?
C322 H100 0.9500 . ?
C323 C324 1.406(13) . ?
C323 H101 0.9500 . ?
C324 C325 1.382(13) . ?
C324 C327 1.547(13) . ?
C325 C326 1.391(14) . ?
C325 H102 0.9500 . ?
C326 H103 0.9500 . ?
C327 C328 1.467(11) . ?
C327 C330 1.499(19) . ?
C327 C329 1.548(17) . ?
C328 H104 0.9800 . ?
C328 H105 0.9800 . ?
C328 H106 0.9800 . ?
C329 H107 0.9800 . ?
C329 H108 0.9800 . ?
C329 H109 0.9800 . ?
C330 H110 0.9800 . ?
C330 H111 0.9800 . ?
C330 H112 0.9800 . ?
C331 C336 1.370(11) . ?
C331 C332 1.407(12) . ?
C332 C333 1.362(12) . ?
C332 H113 0.9500 . ?
C333 C334 1.381(13) . ?
C333 H114 0.9500 . ?
C334 C335 1.382(12) . ?
C334 C337 1.543(11) . ?
C335 C336 1.383(10) . ?
C335 H115 0.9500 . ?
C336 H116 0.9500 . ?
C337 C339 1.478(19) . ?
C337 C340 1.483(19) . ?
C337 C338 1.56(2) . ?
C338 H117 0.9800 . ?
C338 H118 0.9800 . ?
C338 H119 0.9800 . ?
C339 H120 0.9800 . ?
C339 H121 0.9800 . ?
C339 H122 0.9800 . ?
C340 H123 0.9800 . ?
C340 H124 0.9800 . ?
C340 H125 0.9800 . ?
C411 C416 1.378(12) . ?
C411 C412 1.382(11) . ?
C412 C413 1.395(11) . ?
C412 H126 0.9500 . ?
C413 C414 1.381(12) . ?
C413 H127 0.9500 . ?
C414 C415 1.370(12) . ?
C414 C417 1.536(12) . ?
C415 C416 1.393(12) . ?
C415 H128 0.9500 . ?
C416 H129 0.9500 . ?
C417 C418 1.458(11) . ?
C417 C420 1.462(16) . ?
C417 C419 1.61(2) . ?
C418 H130 0.9800 . ?
C418 H131 0.9800 . ?
C418 H132 0.9800 . ?
C419 H133 0.9800 . ?
C419 H134 0.9800 . ?
C419 H135 0.9800 . ?
C420 H136 0.9800 . ?
C420 H137 0.9800 . ?
C420 H138 0.9800 . ?
C421 C422 1.359(14) . ?
C421 C426 1.403(13) . ?
C422 C423 1.414(17) . ?
C422 H139 0.9500 . ?
C423 C424 1.353(18) . ?
C423 H140 0.9500 . ?
C424 C425 1.410(16) . ?
C424 C427 1.530(15) . ?
C425 C426 1.359(12) . ?
C425 H141 0.9500 . ?
C426 H142 0.9500 . ?
C427 C429 1.47(2) . ?
C427 C430 1.503(17) . ?
C427 C428 1.539(18) . ?
C428 H143 0.9800 . ?
C428 H144 0.9800 . ?
C428 H145 0.9800 . ?
C429 H146 0.9800 . ?
C429 H147 0.9800 . ?
C429 H148 0.9800 . ?
C430 H149 0.9800 . ?
C430 H150 0.9800 . ?
C430 H151 0.9800 . ?
C431 C436 1.368(12) . ?
C431 C432 1.405(13) . ?
C432 C433 1.348(13) . ?
C432 H152 0.9500 . ?
C433 C434 1.388(15) . ?
C433 H153 0.9500 . ?
C434 C435 1.374(16) . ?
C434 C437 1.514(15) . ?
C435 C436 1.422(14) . ?
C435 H154 0.9500 . ?
C436 H155 0.9500 . ?
C437 C439 1.34(2) . ?
C437 C438 1.44(2) . ?
C437 C440 1.48(2) . ?
C438 H156 0.9800 . ?
C438 H157 0.9800 . ?
C438 H158 0.9800 . ?
C439 H159 0.9800 . ?
C439 H160 0.9800 . ?
C439 H161 0.9800 . ?
C440 H162 0.9800 . ?
C440 H163 0.9800 . ?
C440 H164 0.9800 . ?
C511 C512 1.3900 . ?
C511 C516 1.3900 . ?
C511 C517 1.56(2) . ?
C512 C513 1.3900 . ?
C512 H205 0.9500 . ?
C513 C514 1.3900 . ?
C513 H206 0.9500 . ?
C514 C515 1.3900 . ?
C514 H207 0.9500 . ?
C515 C516 1.3900 . ?
C515 H208 0.9500 . ?
C516 H209 0.9500 . ?
C517 H210 0.9800 . ?
C517 H211 0.9800 . ?
C517 H212 0.9800 . ?
C521 C522 1.3900 . ?
C521 C526 1.3900 . ?
C521 C527 1.441(15) . ?
C522 C523 1.3900 . ?
C522 H213 0.9500 . ?
C523 C524 1.3900 . ?
C523 H214 0.9500 . ?
C524 C525 1.3900 . ?
C524 H215 0.9500 . ?
C525 C526 1.3900 . ?
C525 H216 0.9500 . ?
C526 H217 0.9500 . ?
C527 H218 0.9800 . ?
C527 H219 0.9800 . ?
C527 H220 0.9800 . ?
C531 C532 1.3900 . ?
C531 C536 1.3900 . ?
C531 C537 1.491(15) . ?
C532 C533 1.3900 . ?
C532 H221 0.9500 . ?
C533 C534 1.3900 . ?
C533 H222 0.9500 . ?
C534 C535 1.3900 . ?
C534 H223 0.9500 . ?
C535 C536 1.3900 . ?
C535 H224 0.9500 . ?
C536 H225 0.9500 . ?
C537 H226 0.9800 . ?
C537 H227 0.9800 . ?
C537 H228 0.9800 . ?
C541 C542 1.3900 . ?
C541 C546 1.3900 . ?
C541 C547 1.46(2) . ?
C542 C543 1.3900 . ?
C542 H229 0.9500 . ?
C543 C544 1.3900 . ?
C543 H230 0.9500 . ?
C544 C545 1.3900 . ?
C544 H231 0.9500 . ?
C545 C546 1.3900 . ?
C545 H232 0.9500 . ?
C546 H233 0.9500 . ?
C547 H234 0.9800 . ?
C547 H235 0.9800 . ?
C547 H236 0.9800 . ?
C551 C552 1.3900 . ?
C551 C556 1.3900 . ?
C551 C557 1.53(2) . ?
C552 C553 1.3900 . ?
C552 H237 0.9500 . ?
C553 C554 1.3900 . ?
C553 H238 0.9500 . ?
C554 C555 1.3900 . ?
C554 H239 0.9500 . ?
C555 C556 1.3900 . ?
C555 H240 0.9500 . ?
C556 H241 0.9500 . ?
C557 H242 0.9800 . ?
C557 H243 0.9800 . ?
C557 H244 0.9800 . ?
C561 C562 1.3900 . ?
C561 C566 1.3900 . ?
C561 C567 1.50(3) . ?
C562 C563 1.3900 . ?
C562 H245 0.9500 . ?
C563 C564 1.3900 . ?
C563 H246 0.9500 . ?
C564 C565 1.3900 . ?
C564 H247 0.9500 . ?
C565 C566 1.3900 . ?
C565 H248 0.9500 . ?
C566 H249 0.9500 . ?
C567 H250 0.9800 . ?
C567 H251 0.9800 . ?
C567 H252 0.9800 . ?
C571 C572 1.3900 . ?
C571 C576 1.3900 . ?
C571 C577 1.45(2) . ?
C572 C573 1.3900 . ?
C572 H253 0.9500 . ?
C573 C574 1.3900 . ?
C573 H254 0.9500 . ?
C574 C575 1.3900 . ?
C574 H255 0.9500 . ?
C575 C576 1.3900 . ?
C575 H256 0.9500 . ?
C576 H257 0.9500 . ?
C577 H258 0.9800 . ?
C577 H259 0.9800 . ?
C577 H260 0.9800 . ?
C581 C582 1.3900 . ?
C581 C586 1.3900 . ?
C581 C587 1.45(2) . ?
C582 C583 1.3900 . ?
C582 H261 0.9500 . ?
C583 C584 1.3900 . ?
C583 H262 0.9500 . ?
C584 C585 1.3900 . ?
C584 H263 0.9500 . ?
C585 C586 1.3900 . ?
C585 H264 0.9500 . ?
C586 H265 0.9500 . ?
C587 H266 0.9800 . ?
C587 H267 0.9800 . ?
C587 H268 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 S2 106.8(3) . . ?
O5 Mo1 S4 109.2(3) . . ?
S2 Mo1 S4 144.0(2) . . ?
O5 Mo1 S3 107.8(3) . . ?
S2 Mo1 S3 84.54(14) . . ?
S4 Mo1 S3 83.82(14) . . ?
O5 Mo1 S1 110.5(3) . . ?
S2 Mo1 S1 83.72(13) . . ?
S4 Mo1 S1 84.63(13) . . ?
S3 Mo1 S1 141.7(2) . . ?
O5B Mo1B S1B 108.1(8) . . ?
O5B Mo1B S4B 112.4(9) . . ?
S1B Mo1B S4B 84.6(4) . . ?
O5B Mo1B S2B 106.0(9) . . ?
S1B Mo1B S2B 83.1(4) . . ?
S4B Mo1B S2B 141.7(6) . . ?
O5B Mo1B S3B 110.9(8) . . ?
S1B Mo1B S3B 140.9(6) . . ?
S4B Mo1B S3B 83.7(4) . . ?
S2B Mo1B S3B 83.5(4) . . ?
C11 S1 Mo1 105.9(3) . . ?
C12 S2 Mo1 107.8(3) . . ?
C31 S3 Mo1 106.8(4) . . ?
C32 S4 Mo1 106.8(3) . . ?
C11 S1B Mo1B 111.0(6) . . ?
C12 S2B Mo1B 108.7(5) . . ?
C31 S3B Mo1B 107.1(6) . . ?
C32 S4B Mo1B 110.4(6) . . ?
C17 N1 C16 126.7(7) . . ?
C17 N1 H1 116.6 . . ?
C16 N1 H1 116.6 . . ?
C27 N2 C13 129.1(7) . . ?
C27 N2 H2 115.4 . . ?
C13 N2 H2 115.4 . . ?
C37 N3 C36 127.0(7) . . ?
C37 N3 H3 116.5 . . ?
C36 N3 H3 116.5 . . ?
C47 N4 C33 128.8(7) . . ?
C47 N4 H4 115.6 . . ?
C33 N4 H4 115.6 . . ?
C57 N5 C55 116.7(13) . . ?
C57 N5 C51 111.4(12) . . ?
C55 N5 C51 109.3(10) . . ?
C57 N5 C53 108.1(11) . . ?
C55 N5 C53 108.7(11) . . ?
C51 N5 C53 101.5(10) . . ?
C61 N6 C63 111.9(14) . . ?
C61 N6 C65 112.3(13) . . ?
C63 N6 C65 109.5(13) . . ?
C61 N6 C67 108.2(13) . . ?
C63 N6 C67 108.3(12) . . ?
C65 N6 C67 106.4(13) . . ?
C12 C11 C16 118.3(7) . . ?
C12 C11 S1 122.4(6) . . ?
C16 C11 S1 119.1(7) . . ?
C12 C11 S1B 118.6(7) . . ?
C16 C11 S1B 117.2(7) . . ?
C13 C12 C11 121.2(7) . . ?
C13 C12 S2 120.2(7) . . ?
C11 C12 S2 118.1(6) . . ?
C13 C12 S2B 116.0(7) . . ?
C11 C12 S2B 118.3(6) . . ?
C12 C13 C14 120.3(8) . . ?
C12 C13 N2 116.4(7) . . ?
C14 C13 N2 123.0(7) . . ?
C13 C14 C15 120.0(8) . . ?
C13 C14 H5 120.0 . . ?
C15 C14 H5 120.0 . . ?
C16 C15 C14 119.7(7) . . ?
C16 C15 H6 120.1 . . ?
C14 C15 H6 120.1 . . ?
C15 C16 C11 120.3(8) . . ?
C15 C16 N1 123.2(7) . . ?
C11 C16 N1 116.0(7) . . ?
O1 C17 N1 122.7(8) . . ?
O1 C17 C18 121.0(7) . . ?
N1 C17 C18 116.0(7) . . ?
C17 C18 C131 105.1(6) . . ?
C17 C18 C111 113.3(6) . . ?
C131 C18 C111 111.2(7) . . ?
C17 C18 C121 111.8(7) . . ?
C131 C18 C121 109.1(6) . . ?
C111 C18 C121 106.4(6) . . ?
O2 C27 N2 121.8(8) . . ?
O2 C27 C28 120.1(7) . . ?
N2 C27 C28 118.0(7) . . ?
C231 C28 C211 112.0(7) . . ?
C231 C28 C27 104.3(6) . . ?
C211 C28 C27 111.6(6) . . ?
C231 C28 C221 112.3(6) . . ?
C211 C28 C221 106.9(6) . . ?
C27 C28 C221 109.9(7) . . ?
C32 C31 C36 119.7(7) . . ?
C32 C31 S3 120.6(6) . . ?
C36 C31 S3 119.6(7) . . ?
C32 C31 S3B 121.0(7) . . ?
C36 C31 S3B 114.6(7) . . ?
C33 C32 C31 120.1(7) . . ?
C33 C32 S4 120.1(7) . . ?
C31 C32 S4 119.6(6) . . ?
C33 C32 S4B 117.6(8) . . ?
C31 C32 S4B 117.0(7) . . ?
C32 C33 C34 119.9(9) . . ?
C32 C33 N4 117.2(7) . . ?
C34 C33 N4 122.9(8) . . ?
C33 C34 C35 119.4(9) . . ?
C33 C34 H7 120.3 . . ?
C35 C34 H7 120.3 . . ?
C36 C35 C34 121.6(9) . . ?
C36 C35 H8 119.2 . . ?
C34 C35 H8 119.2 . . ?
C35 C36 N3 122.6(8) . . ?
C35 C36 C31 118.8(8) . . ?
N3 C36 C31 118.6(7) . . ?
O3 C37 N3 123.4(8) . . ?
O3 C37 C38 120.1(7) . . ?
N3 C37 C38 116.4(7) . . ?
C321 C38 C311 109.7(6) . . ?
C321 C38 C331 111.3(6) . . ?
C311 C38 C331 110.9(6) . . ?
C321 C38 C37 111.8(7) . . ?
C311 C38 C37 111.7(6) . . ?
C331 C38 C37 101.2(6) . . ?
O4 C47 N4 122.9(8) . . ?
O4 C47 C48 120.6(8) . . ?
N4 C47 C48 116.6(7) . . ?
C421 C48 C431 112.4(7) . . ?
C421 C48 C411 107.1(6) . . ?
C431 C48 C411 111.1(7) . . ?
C421 C48 C47 109.7(7) . . ?
C431 C48 C47 102.9(7) . . ?
C411 C48 C47 113.7(7) . . ?
C52 C51 N5 127.2(14) . . ?
C52 C51 H165 105.5 . . ?
N5 C51 H165 105.5 . . ?
C52 C51 H166 105.5 . . ?
N5 C51 H166 105.5 . . ?
H165 C51 H166 106.1 . . ?
C51 C52 H167 109.5 . . ?
C51 C52 H168 109.5 . . ?
H167 C52 H168 109.5 . . ?
C51 C52 H169 109.5 . . ?
H167 C52 H169 109.5 . . ?
H168 C52 H169 109.5 . . ?
C54 C53 N5 122.1(16) . . ?
C54 C53 H170 106.8 . . ?
N5 C53 H170 106.8 . . ?
C54 C53 H171 106.8 . . ?
N5 C53 H171 106.8 . . ?
H170 C53 H171 106.6 . . ?
C53 C54 H172 109.5 . . ?
C53 C54 H173 109.5 . . ?
H172 C54 H173 109.5 . . ?
C53 C54 H174 109.5 . . ?
H172 C54 H174 109.5 . . ?
H173 C54 H174 109.5 . . ?
N5 C55 C56 132.7(18) . . ?
N5 C55 H175 104.1 . . ?
C56 C55 H175 104.1 . . ?
N5 C55 H176 104.1 . . ?
C56 C55 H176 104.1 . . ?
H175 C55 H176 105.5 . . ?
C55 C56 H177 109.5 . . ?
C55 C56 H178 109.5 . . ?
H177 C56 H178 109.5 . . ?
C55 C56 H179 109.5 . . ?
H177 C56 H179 109.5 . . ?
H178 C56 H179 109.5 . . ?
N5 C57 C58 129(2) . . ?
N5 C57 H180 105.1 . . ?
C58 C57 H180 105.1 . . ?
N5 C57 H181 105.1 . . ?
C58 C57 H181 105.1 . . ?
H180 C57 H181 105.9 . . ?
C57 C58 H182 109.5 . . ?
C57 C58 H183 109.5 . . ?
H182 C58 H183 109.5 . . ?
C57 C58 H184 109.5 . . ?
H182 C58 H184 109.5 . . ?
H183 C58 H184 109.5 . . ?
N6 C61 C62 121.6(19) . . ?
N6 C61 H185 106.9 . . ?
C62 C61 H185 106.9 . . ?
N6 C61 H186 106.9 . . ?
C62 C61 H186 106.9 . . ?
H185 C61 H186 106.7 . . ?
C61 C62 H187 109.5 . . ?
C61 C62 H188 109.5 . . ?
H187 C62 H188 109.5 . . ?
C61 C62 H189 109.5 . . ?
H187 C62 H189 109.5 . . ?
H188 C62 H189 109.5 . . ?
N6 C63 C64 123.6(18) . . ?
N6 C63 H190 106.4 . . ?
C64 C63 H190 106.4 . . ?
N6 C63 H191 106.4 . . ?
C64 C63 H191 106.4 . . ?
H190 C63 H191 106.5 . . ?
C63 C64 H192 109.5 . . ?
C63 C64 H193 109.5 . . ?
H192 C64 H193 109.5 . . ?
C63 C64 H194 109.5 . . ?
H192 C64 H194 109.5 . . ?
H193 C64 H194 109.5 . . ?
N6 C65 C66 124.8(18) . . ?
N6 C65 H195 106.1 . . ?
C66 C65 H195 106.1 . . ?
N6 C65 H196 106.1 . . ?
C66 C65 H196 106.1 . . ?
H195 C65 H196 106.3 . . ?
C65 C66 H199 109.5 . . ?
C65 C66 H200 109.5 . . ?
H199 C66 H200 109.5 . . ?
C65 C66 H201 109.5 . . ?
H199 C66 H201 109.5 . . ?
H200 C66 H201 109.5 . . ?
C68 C67 N6 137(3) . . ?
C68 C67 H197 102.9 . . ?
N6 C67 H197 102.9 . . ?
C68 C67 H198 102.9 . . ?
N6 C67 H198 102.9 . . ?
H197 C67 H198 105.1 . . ?
C67 C68 H202 109.5 . . ?
C67 C68 H203 109.5 . . ?
H202 C68 H203 109.5 . . ?
C67 C68 H204 109.5 . . ?
H202 C68 H204 109.5 . . ?
H203 C68 H204 109.5 . . ?
C116 C111 C112 115.8(7) . . ?
C116 C111 C18 120.6(7) . . ?
C112 C111 C18 123.5(7) . . ?
C113 C112 C111 121.4(8) . . ?
C113 C112 H9 119.3 . . ?
C111 C112 H9 119.3 . . ?
C114 C113 C112 122.4(8) . . ?
C114 C113 H10 118.8 . . ?
C112 C113 H10 118.8 . . ?
C113 C114 C115 116.9(8) . . ?
C113 C114 C117 121.9(9) . . ?
C115 C114 C117 121.1(8) . . ?
C116 C115 C114 120.3(8) . . ?
C116 C115 H11 119.8 . . ?
C114 C115 H11 119.8 . . ?
C115 C116 C111 123.0(8) . . ?
C115 C116 H12 118.5 . . ?
C111 C116 H12 118.5 . . ?
C114 C117 C119 108.9(10) . . ?
C114 C117 C118 113.6(9) . . ?
C119 C117 C118 107.1(12) . . ?
C114 C117 C120 106.3(10) . . ?
C119 C117 C120 110.9(14) . . ?
C118 C117 C120 110.2(12) . . ?
C117 C118 H13 109.5 . . ?
C117 C118 H14 109.5 . . ?
H13 C118 H14 109.5 . . ?
C117 C118 H15 109.5 . . ?
H13 C118 H15 109.5 . . ?
H14 C118 H15 109.5 . . ?
C117 C119 H16 109.5 . . ?
C117 C119 H17 109.5 . . ?
H16 C119 H17 109.5 . . ?
C117 C119 H18 109.5 . . ?
H16 C119 H18 109.5 . . ?
H17 C119 H18 109.5 . . ?
C117 C120 H19 109.5 . . ?
C117 C120 H20 109.5 . . ?
H19 C120 H20 109.5 . . ?
C117 C120 H21 109.5 . . ?
H19 C120 H21 109.5 . . ?
H20 C120 H21 109.5 . . ?
C126 C121 C122 116.6(8) . . ?
C126 C121 C18 123.7(7) . . ?
C122 C121 C18 119.5(7) . . ?
C123 C122 C121 122.5(8) . . ?
C123 C122 H22 118.7 . . ?
C121 C122 H22 118.7 . . ?
C122 C123 C124 121.1(8) . . ?
C122 C123 H23 119.5 . . ?
C124 C123 H23 119.5 . . ?
C125 C124 C123 114.9(8) . . ?
C125 C124 C127 124.8(8) . . ?
C123 C124 C127 120.3(9) . . ?
C124 C125 C126 124.2(8) . . ?
C124 C125 H24 117.9 . . ?
C126 C125 H24 117.9 . . ?
C125 C126 C121 120.5(8) . . ?
C125 C126 H25 119.7 . . ?
C121 C126 H25 119.7 . . ?
C130 C127 C124 109.6(9) . . ?
C130 C127 C129 104.7(12) . . ?
C124 C127 C129 112.8(11) . . ?
C130 C127 C128 114.9(14) . . ?
C124 C127 C128 110.6(9) . . ?
C129 C127 C128 104.1(10) . . ?
C127 C128 H26 109.5 . . ?
C127 C128 H27 109.5 . . ?
H26 C128 H27 109.5 . . ?
C127 C128 H28 109.5 . . ?
H26 C128 H28 109.5 . . ?
H27 C128 H28 109.5 . . ?
C127 C129 H29 109.5 . . ?
C127 C129 H30 109.5 . . ?
H29 C129 H30 109.5 . . ?
C127 C129 H31 109.5 . . ?
H29 C129 H31 109.5 . . ?
H30 C129 H31 109.5 . . ?
C127 C130 H32 109.5 . . ?
C127 C130 H33 109.5 . . ?
H32 C130 H33 109.5 . . ?
C127 C130 H34 109.5 . . ?
H32 C130 H34 109.5 . . ?
H33 C130 H34 109.5 . . ?
C136 C131 C132 115.2(7) . . ?
C136 C131 C18 118.7(7) . . ?
C132 C131 C18 126.2(7) . . ?
C133 C132 C131 121.9(8) . . ?
C133 C132 H35 119.0 . . ?
C131 C132 H35 119.0 . . ?
C134 C133 C132 123.1(8) . . ?
C134 C133 H36 118.5 . . ?
C132 C133 H36 118.5 . . ?
C133 C134 C135 116.1(8) . . ?
C133 C134 C137 124.6(9) . . ?
C135 C134 C137 119.3(9) . . ?
C136 C135 C134 120.1(9) . . ?
C136 C135 H37 119.9 . . ?
C134 C135 H37 119.9 . . ?
C135 C136 C131 123.6(9) . . ?
C135 C136 H38 118.2 . . ?
C131 C136 H38 118.2 . . ?
C140 C137 C134 110.9(9) . . ?
C140 C137 C139 107.8(16) . . ?
C134 C137 C139 109.5(10) . . ?
C140 C137 C138 111.3(14) . . ?
C134 C137 C138 111.1(10) . . ?
C139 C137 C138 106.1(14) . . ?
C137 C138 H39 109.5 . . ?
C137 C138 H40 109.5 . . ?
H39 C138 H40 109.5 . . ?
C137 C138 H41 109.5 . . ?
H39 C138 H41 109.5 . . ?
H40 C138 H41 109.5 . . ?
C137 C139 H42 109.5 . . ?
C137 C139 H43 109.5 . . ?
H42 C139 H43 109.5 . . ?
C137 C139 H44 109.5 . . ?
H42 C139 H44 109.5 . . ?
H43 C139 H44 109.5 . . ?
C137 C140 H45 109.5 . . ?
C137 C140 H46 109.5 . . ?
H45 C140 H46 109.5 . . ?
C137 C140 H47 109.5 . . ?
H45 C140 H47 109.5 . . ?
H46 C140 H47 109.5 . . ?
C212 C211 C216 114.6(7) . . ?
C212 C211 C28 122.2(7) . . ?
C216 C211 C28 123.2(7) . . ?
C213 C212 C211 122.6(8) . . ?
C213 C212 H48 118.7 . . ?
C211 C212 H48 118.7 . . ?
C212 C213 C214 123.5(7) . . ?
C212 C213 H49 118.3 . . ?
C214 C213 H49 118.3 . . ?
C215 C214 C213 113.6(7) . . ?
C215 C214 C217 124.3(8) . . ?
C213 C214 C217 121.9(7) . . ?
C216 C215 C214 123.9(8) . . ?
C216 C215 H50 118.0 . . ?
C214 C215 H50 118.0 . . ?
C215 C216 C211 121.7(7) . . ?
C215 C216 H51 119.1 . . ?
C211 C216 H51 119.1 . . ?
C220 C217 C218 121.6(11) . . ?
C220 C217 C214 114.4(8) . . ?
C218 C217 C214 111.0(8) . . ?
C220 C217 C219 99.3(10) . . ?
C218 C217 C219 97.7(10) . . ?
C214 C217 C219 110.0(9) . . ?
C217 C218 H52 109.5 . . ?
C217 C218 H53 109.5 . . ?
H52 C218 H53 109.5 . . ?
C217 C218 H54 109.5 . . ?
H52 C218 H54 109.5 . . ?
H53 C218 H54 109.5 . . ?
C217 C219 H55 109.5 . . ?
C217 C219 H56 109.5 . . ?
H55 C219 H56 109.5 . . ?
C217 C219 H57 109.5 . . ?
H55 C219 H57 109.5 . . ?
H56 C219 H57 109.5 . . ?
C217 C220 H58 109.5 . . ?
C217 C220 H59 109.5 . . ?
H58 C220 H59 109.5 . . ?
C217 C220 H60 109.5 . . ?
H58 C220 H60 109.5 . . ?
H59 C220 H60 109.5 . . ?
C222 C221 C226 113.9(9) . . ?
C222 C221 C28 126.4(9) . . ?
C226 C221 C28 119.5(8) . . ?
C221 C222 C223 123.2(11) . . ?
C221 C222 H61 118.4 . . ?
C223 C222 H61 118.4 . . ?
C224 C223 C222 123.9(12) . . ?
C224 C223 H62 118.0 . . ?
C222 C223 H62 118.0 . . ?
C223 C224 C225 113.8(10) . . ?
C223 C224 C227 126.7(10) . . ?
C225 C224 C227 119.4(10) . . ?
C224 C225 C226 123.9(11) . . ?
C224 C225 H63 118.1 . . ?
C226 C225 H63 118.1 . . ?
C225 C226 C221 120.7(10) . . ?
C225 C226 H64 119.6 . . ?
C221 C226 H64 119.6 . . ?
C228 C227 C230 113.0(13) . . ?
C228 C227 C224 112.3(8) . . ?
C230 C227 C224 109.8(8) . . ?
C228 C227 C229 108.5(12) . . ?
C230 C227 C229 104.2(10) . . ?
C224 C227 C229 108.6(11) . . ?
C227 C228 H65 109.5 . . ?
C227 C228 H66 109.5 . . ?
H65 C228 H66 109.5 . . ?
C227 C228 H67 109.5 . . ?
H65 C228 H67 109.5 . . ?
H66 C228 H67 109.5 . . ?
C227 C229 H68 109.5 . . ?
C227 C229 H69 109.5 . . ?
H68 C229 H69 109.5 . . ?
C227 C229 H70 109.5 . . ?
H68 C229 H70 109.5 . . ?
H69 C229 H70 109.5 . . ?
C227 C230 H71 109.5 . . ?
C227 C230 H72 109.5 . . ?
H71 C230 H72 109.5 . . ?
C227 C230 H73 109.5 . . ?
H71 C230 H73 109.5 . . ?
H72 C230 H73 109.5 . . ?
C232 C231 C236 116.9(8) . . ?
C232 C231 C28 119.3(7) . . ?
C236 C231 C28 123.8(7) . . ?
C233 C232 C231 122.3(9) . . ?
C233 C232 H74 118.9 . . ?
C231 C232 H74 118.9 . . ?
C232 C233 C234 120.2(9) . . ?
C232 C233 H75 119.9 . . ?
C234 C233 H75 119.9 . . ?
C233 C234 C235 116.3(8) . . ?
C233 C234 C237 122.4(10) . . ?
C235 C234 C237 121.3(10) . . ?
C236 C235 C234 121.9(9) . . ?
C236 C235 H76 119.0 . . ?
C234 C235 H76 119.0 . . ?
C235 C236 C231 122.2(9) . . ?
C235 C236 H77 118.9 . . ?
C231 C236 H77 118.9 . . ?
C239 C237 C240 102.9(18) . . ?
C239 C237 C238 121.7(18) . . ?
C240 C237 C238 96.7(13) . . ?
C239 C237 C234 111.4(11) . . ?
C240 C237 C234 108.7(12) . . ?
C238 C237 C234 113.1(11) . . ?
C237 C238 H78 109.5 . . ?
C237 C238 H79 109.5 . . ?
H78 C238 H79 109.5 . . ?
C237 C238 H80 109.5 . . ?
H78 C238 H80 109.5 . . ?
H79 C238 H80 109.5 . . ?
C237 C239 H81 109.5 . . ?
C237 C239 H82 109.5 . . ?
H81 C239 H82 109.5 . . ?
C237 C239 H83 109.5 . . ?
H81 C239 H83 109.5 . . ?
H82 C239 H83 109.5 . . ?
C237 C240 H84 109.5 . . ?
C237 C240 H85 109.5 . . ?
H84 C240 H85 109.5 . . ?
C237 C240 H86 109.5 . . ?
H84 C240 H86 109.5 . . ?
H85 C240 H86 109.5 . . ?
C312 C311 C316 115.7(7) . . ?
C312 C311 C38 124.9(6) . . ?
C316 C311 C38 119.4(7) . . ?
C313 C312 C311 122.0(7) . . ?
C313 C312 H87 119.0 . . ?
C311 C312 H87 119.0 . . ?
C312 C313 C314 123.4(8) . . ?
C312 C313 H88 118.3 . . ?
C314 C313 H88 118.3 . . ?
C315 C314 C313 114.0(8) . . ?
C315 C314 C317 123.4(8) . . ?
C313 C314 C317 122.5(9) . . ?
C314 C315 C316 123.2(7) . . ?
C314 C315 H89 118.4 . . ?
C316 C315 H89 118.4 . . ?
C315 C316 C311 121.7(8) . . ?
C315 C316 H90 119.2 . . ?
C311 C316 H90 119.2 . . ?
C319 C317 C314 112.6(10) . . ?
C319 C317 C320 110.2(15) . . ?
C314 C317 C320 108.7(10) . . ?
C319 C317 C318 103.6(15) . . ?
C314 C317 C318 110.4(10) . . ?
C320 C317 C318 111.2(17) . . ?
C317 C318 H91 109.5 . . ?
C317 C318 H92 109.5 . . ?
H91 C318 H92 109.5 . . ?
C317 C318 H93 109.5 . . ?
H91 C318 H93 109.5 . . ?
H92 C318 H93 109.5 . . ?
C317 C319 H94 109.5 . . ?
C317 C319 H95 109.5 . . ?
H94 C319 H95 109.5 . . ?
C317 C319 H96 109.5 . . ?
H94 C319 H96 109.5 . . ?
H95 C319 H96 109.5 . . ?
C317 C320 H97 109.5 . . ?
C317 C320 H98 109.5 . . ?
H97 C320 H98 109.5 . . ?
C317 C320 H99 109.5 . . ?
H97 C320 H99 109.5 . . ?
H98 C320 H99 109.5 . . ?
C322 C321 C326 116.0(8) . . ?
C322 C321 C38 119.7(7) . . ?
C326 C321 C38 124.2(7) . . ?
C323 C322 C321 123.4(8) . . ?
C323 C322 H100 118.3 . . ?
C321 C322 H100 118.3 . . ?
C322 C323 C324 121.4(8) . . ?
C322 C323 H101 119.3 . . ?
C324 C323 H101 119.3 . . ?
C325 C324 C323 116.4(8) . . ?
C325 C324 C327 122.6(8) . . ?
C323 C324 C327 120.9(9) . . ?
C324 C325 C326 122.3(8) . . ?
C324 C325 H102 118.9 . . ?
C326 C325 H102 118.9 . . ?
C325 C326 C321 120.3(9) . . ?
C325 C326 H103 119.8 . . ?
C321 C326 H103 119.8 . . ?
C328 C327 C330 106.6(16) . . ?
C328 C327 C324 109.2(9) . . ?
C330 C327 C324 110.8(9) . . ?
C328 C327 C329 108.4(10) . . ?
C330 C327 C329 109.6(13) . . ?
C324 C327 C329 112.0(9) . . ?
C327 C328 H104 109.5 . . ?
C327 C328 H105 109.5 . . ?
H104 C328 H105 109.5 . . ?
C327 C328 H106 109.5 . . ?
H104 C328 H106 109.5 . . ?
H105 C328 H106 109.5 . . ?
C327 C329 H107 109.5 . . ?
C327 C329 H108 109.5 . . ?
H107 C329 H108 109.5 . . ?
C327 C329 H109 109.5 . . ?
H107 C329 H109 109.5 . . ?
H108 C329 H109 109.5 . . ?
C327 C330 H110 109.5 . . ?
C327 C330 H111 109.5 . . ?
H110 C330 H111 109.5 . . ?
C327 C330 H112 109.5 . . ?
H110 C330 H112 109.5 . . ?
H111 C330 H112 109.5 . . ?
C336 C331 C332 118.2(7) . . ?
C336 C331 C38 122.3(7) . . ?
C332 C331 C38 119.5(7) . . ?
C333 C332 C331 119.2(8) . . ?
C333 C332 H113 120.4 . . ?
C331 C332 H113 120.4 . . ?
C332 C333 C334 123.1(8) . . ?
C332 C333 H114 118.4 . . ?
C334 C333 H114 118.4 . . ?
C333 C334 C335 117.2(7) . . ?
C333 C334 C337 120.4(8) . . ?
C335 C334 C337 122.4(8) . . ?
C334 C335 C336 120.6(8) . . ?
C334 C335 H115 119.7 . . ?
C336 C335 H115 119.7 . . ?
C331 C336 C335 121.6(8) . . ?
C331 C336 H116 119.2 . . ?
C335 C336 H116 119.2 . . ?
C339 C337 C340 115.8(14) . . ?
C339 C337 C334 109.6(9) . . ?
C340 C337 C334 109.7(9) . . ?
C339 C337 C338 104.4(13) . . ?
C340 C337 C338 107.5(13) . . ?
C334 C337 C338 109.6(9) . . ?
C337 C338 H117 109.5 . . ?
C337 C338 H118 109.5 . . ?
H117 C338 H118 109.5 . . ?
C337 C338 H119 109.5 . . ?
H117 C338 H119 109.5 . . ?
H118 C338 H119 109.5 . . ?
C337 C339 H120 109.5 . . ?
C337 C339 H121 109.5 . . ?
H120 C339 H121 109.5 . . ?
C337 C339 H122 109.5 . . ?
H120 C339 H122 109.5 . . ?
H121 C339 H122 109.5 . . ?
C337 C340 H123 109.5 . . ?
C337 C340 H124 109.5 . . ?
H123 C340 H124 109.5 . . ?
C337 C340 H125 109.5 . . ?
H123 C340 H125 109.5 . . ?
H124 C340 H125 109.5 . . ?
C416 C411 C412 116.7(7) . . ?
C416 C411 C48 123.5(7) . . ?
C412 C411 C48 119.8(7) . . ?
C411 C412 C413 121.4(8) . . ?
C411 C412 H126 119.3 . . ?
C413 C412 H126 119.3 . . ?
C414 C413 C412 121.9(8) . . ?
C414 C413 H127 119.1 . . ?
C412 C413 H127 119.1 . . ?
C415 C414 C413 116.4(8) . . ?
C415 C414 C417 122.7(8) . . ?
C413 C414 C417 120.9(7) . . ?
C414 C415 C416 122.2(8) . . ?
C414 C415 H128 118.9 . . ?
C416 C415 H128 118.9 . . ?
C411 C416 C415 121.5(7) . . ?
C411 C416 H129 119.3 . . ?
C415 C416 H129 119.3 . . ?
C418 C417 C420 116.1(13) . . ?
C418 C417 C414 112.8(9) . . ?
C420 C417 C414 113.9(8) . . ?
C418 C417 C419 102.6(12) . . ?
C420 C417 C419 103.5(13) . . ?
C414 C417 C419 106.2(9) . . ?
C417 C418 H130 109.5 . . ?
C417 C418 H131 109.5 . . ?
H130 C418 H131 109.5 . . ?
C417 C418 H132 109.5 . . ?
H130 C418 H132 109.5 . . ?
H131 C418 H132 109.5 . . ?
C417 C419 H133 109.5 . . ?
C417 C419 H134 109.5 . . ?
H133 C419 H134 109.5 . . ?
C417 C419 H135 109.5 . . ?
H133 C419 H135 109.5 . . ?
H134 C419 H135 109.5 . . ?
C417 C420 H136 109.5 . . ?
C417 C420 H137 109.5 . . ?
H136 C420 H137 109.5 . . ?
C417 C420 H138 109.5 . . ?
H136 C420 H138 109.5 . . ?
H137 C420 H138 109.5 . . ?
C422 C421 C426 115.4(9) . . ?
C422 C421 C48 124.6(9) . . ?
C426 C421 C48 119.9(7) . . ?
C421 C422 C423 122.4(11) . . ?
C421 C422 H139 118.8 . . ?
C423 C422 H139 118.8 . . ?
C424 C423 C422 121.3(11) . . ?
C424 C423 H140 119.3 . . ?
C422 C423 H140 119.3 . . ?
C423 C424 C425 116.7(9) . . ?
C423 C424 C427 123.5(11) . . ?
C425 C424 C427 119.7(11) . . ?
C426 C425 C424 121.1(11) . . ?
C426 C425 H141 119.4 . . ?
C424 C425 H141 119.4 . . ?
C425 C426 C421 122.8(9) . . ?
C425 C426 H142 118.6 . . ?
C421 C426 H142 118.6 . . ?
C429 C427 C430 106.7(10) . . ?
C429 C427 C424 111.8(12) . . ?
C430 C427 C424 110.3(9) . . ?
C429 C427 C428 108.8(13) . . ?
C430 C427 C428 109.1(14) . . ?
C424 C427 C428 110.1(8) . . ?
C427 C428 H143 109.5 . . ?
C427 C428 H144 109.5 . . ?
H143 C428 H144 109.5 . . ?
C427 C428 H145 109.5 . . ?
H143 C428 H145 109.5 . . ?
H144 C428 H145 109.5 . . ?
C427 C429 H146 109.5 . . ?
C427 C429 H147 109.5 . . ?
H146 C429 H147 109.5 . . ?
C427 C429 H148 109.5 . . ?
H146 C429 H148 109.5 . . ?
H147 C429 H148 109.5 . . ?
C427 C430 H149 109.5 . . ?
C427 C430 H150 109.5 . . ?
H149 C430 H150 109.5 . . ?
C427 C430 H151 109.5 . . ?
H149 C430 H151 109.5 . . ?
H150 C430 H151 109.5 . . ?
C436 C431 C432 116.2(8) . . ?
C436 C431 C48 123.5(8) . . ?
C432 C431 C48 120.3(7) . . ?
C433 C432 C431 121.5(8) . . ?
C433 C432 H152 119.3 . . ?
C431 C432 H152 119.3 . . ?
C432 C433 C434 124.3(10) . . ?
C432 C433 H153 117.9 . . ?
C434 C433 H153 117.9 . . ?
C435 C434 C433 114.4(9) . . ?
C435 C434 C437 121.6(10) . . ?
C433 C434 C437 124.0(11) . . ?
C434 C435 C436 122.7(9) . . ?
C434 C435 H154 118.6 . . ?
C436 C435 H154 118.6 . . ?
C431 C436 C435 120.7(9) . . ?
C431 C436 H155 119.6 . . ?
C435 C436 H155 119.6 . . ?
C439 C437 C438 116(2) . . ?
C439 C437 C440 106(2) . . ?
C438 C437 C440 99.9(15) . . ?
C439 C437 C434 112.8(15) . . ?
C438 C437 C434 110.5(11) . . ?
C440 C437 C434 110.6(11) . . ?
C437 C438 H156 109.5 . . ?
C437 C438 H157 109.5 . . ?
H156 C438 H157 109.5 . . ?
C437 C438 H158 109.5 . . ?
H156 C438 H158 109.5 . . ?
H157 C438 H158 109.5 . . ?
C437 C439 H159 109.5 . . ?
C437 C439 H160 109.5 . . ?
H159 C439 H160 109.5 . . ?
C437 C439 H161 109.5 . . ?
H159 C439 H161 109.5 . . ?
H160 C439 H161 109.5 . . ?
C437 C440 H162 109.5 . . ?
C437 C440 H163 109.5 . . ?
H162 C440 H163 109.5 . . ?
C437 C440 H164 109.5 . . ?
H162 C440 H164 109.5 . . ?
H163 C440 H164 109.5 . . ?
C512 C511 C516 120.0 . . ?
C512 C511 C517 114(2) . . ?
C516 C511 C517 126(2) . . ?
C513 C512 C511 120.0 . . ?
C513 C512 H205 120.0 . . ?
C511 C512 H205 120.0 . . ?
C512 C513 C514 120.0 . . ?
C512 C513 H206 120.0 . . ?
C514 C513 H206 120.0 . . ?
C515 C514 C513 120.0 . . ?
C515 C514 H207 120.0 . . ?
C513 C514 H207 120.0 . . ?
C516 C515 C514 120.0 . . ?
C516 C515 H208 120.0 . . ?
C514 C515 H208 120.0 . . ?
C515 C516 C511 120.0 . . ?
C515 C516 H209 120.0 . . ?
C511 C516 H209 120.0 . . ?
C511 C517 H210 109.5 . . ?
C511 C517 H211 109.5 . . ?
H210 C517 H211 109.5 . . ?
C511 C517 H212 109.5 . . ?
H210 C517 H212 109.5 . . ?
H211 C517 H212 109.5 . . ?
C522 C521 C526 120.0 . . ?
C522 C521 C527 117.4(12) . . ?
C526 C521 C527 122.6(12) . . ?
C521 C522 C523 120.0 . . ?
C521 C522 H213 120.0 . . ?
C523 C522 H213 120.0 . . ?
C524 C523 C522 120.0 . . ?
C524 C523 H214 120.0 . . ?
C522 C523 H214 120.0 . . ?
C523 C524 C525 120.0 . . ?
C523 C524 H215 120.0 . . ?
C525 C524 H215 120.0 . . ?
C524 C525 C526 120.0 . . ?
C524 C525 H216 120.0 . . ?
C526 C525 H216 120.0 . . ?
C525 C526 C521 120.0 . . ?
C525 C526 H217 120.0 . . ?
C521 C526 H217 120.0 . . ?
C521 C527 H218 109.5 . . ?
C521 C527 H219 109.5 . . ?
H218 C527 H219 109.5 . . ?
C521 C527 H220 109.5 . . ?
H218 C527 H220 109.5 . . ?
H219 C527 H220 109.5 . . ?
C532 C531 C536 120.0 . . ?
C532 C531 C537 121.8(11) . . ?
C536 C531 C537 118.1(11) . . ?
C533 C532 C531 120.0 . . ?
C533 C532 H221 120.0 . . ?
C531 C532 H221 120.0 . . ?
C534 C533 C532 120.0 . . ?
C534 C533 H222 120.0 . . ?
C532 C533 H222 120.0 . . ?
C533 C534 C535 120.0 . . ?
C533 C534 H223 120.0 . . ?
C535 C534 H223 120.0 . . ?
C536 C535 C534 120.0 . . ?
C536 C535 H224 120.0 . . ?
C534 C535 H224 120.0 . . ?
C535 C536 C531 120.0 . . ?
C535 C536 H225 120.0 . . ?
C531 C536 H225 120.0 . . ?
C531 C537 H226 109.5 . . ?
C531 C537 H227 109.5 . . ?
H226 C537 H227 109.5 . . ?
C531 C537 H228 109.5 . . ?
H226 C537 H228 109.5 . . ?
H227 C537 H228 109.5 . . ?
C542 C541 C546 120.0 . . ?
C542 C541 C547 119.3(11) . . ?
C546 C541 C547 120.2(10) . . ?
C541 C542 C543 120.0 . . ?
C541 C542 H229 120.0 . . ?
C543 C542 H229 120.0 . . ?
C544 C543 C542 120.0 . . ?
C544 C543 H230 120.0 . . ?
C542 C543 H230 120.0 . . ?
C545 C544 C543 120.0 . . ?
C545 C544 H231 120.0 . . ?
C543 C544 H231 120.0 . . ?
C544 C545 C546 120.0 . . ?
C544 C545 H232 120.0 . . ?
C546 C545 H232 120.0 . . ?
C545 C546 C541 120.0 . . ?
C545 C546 H233 120.0 . . ?
C541 C546 H233 120.0 . . ?
C541 C547 H234 109.5 . . ?
C541 C547 H235 109.5 . . ?
H234 C547 H235 109.5 . . ?
C541 C547 H236 109.5 . . ?
H234 C547 H236 109.5 . . ?
H235 C547 H236 109.5 . . ?
C552 C551 C556 120.0 . . ?
C552 C551 C557 121.2(10) . . ?
C556 C551 C557 118.7(10) . . ?
C551 C552 C553 120.0 . . ?
C551 C552 H237 120.0 . . ?
C553 C552 H237 120.0 . . ?
C552 C553 C554 120.0 . . ?
C552 C553 H238 120.0 . . ?
C554 C553 H238 120.0 . . ?
C555 C554 C553 120.0 . . ?
C555 C554 H239 120.0 . . ?
C553 C554 H239 120.0 . . ?
C554 C555 C556 120.0 . . ?
C554 C555 H240 120.0 . . ?
C556 C555 H240 120.0 . . ?
C555 C556 C551 120.0 . . ?
C555 C556 H241 120.0 . . ?
C551 C556 H241 120.0 . . ?
C551 C557 H242 109.5 . . ?
C551 C557 H243 109.5 . . ?
H242 C557 H243 109.5 . . ?
C551 C557 H244 109.5 . . ?
H242 C557 H244 109.5 . . ?
H243 C557 H244 109.5 . . ?
C562 C561 C566 120.0 . . ?
C562 C561 C567 120.1(11) . . ?
C566 C561 C567 119.8(11) . . ?
C563 C562 C561 120.0 . . ?
C563 C562 H245 120.0 . . ?
C561 C562 H245 120.0 . . ?
C562 C563 C564 120.0 . . ?
C562 C563 H246 120.0 . . ?
C564 C563 H246 120.0 . . ?
C565 C564 C563 120.0 . . ?
C565 C564 H247 120.0 . . ?
C563 C564 H247 120.0 . . ?
C566 C565 C564 120.0 . . ?
C566 C565 H248 120.0 . . ?
C564 C565 H248 120.0 . . ?
C565 C566 C561 120.0 . . ?
C565 C566 H249 120.0 . . ?
C561 C566 H249 120.0 . . ?
C561 C567 H250 109.5 . . ?
C561 C567 H251 109.5 . . ?
H250 C567 H251 109.5 . . ?
C561 C567 H252 109.5 . . ?
H250 C567 H252 109.5 . . ?
H251 C567 H252 109.5 . . ?
C572 C571 C576 120.0 . . ?
C572 C571 C577 118.4(11) . . ?
C576 C571 C577 119.1(11) . . ?
C573 C572 C571 120.0 . . ?
C573 C572 H253 120.0 . . ?
C571 C572 H253 120.0 . . ?
C572 C573 C574 120.0 . . ?
C572 C573 H254 120.0 . . ?
C574 C573 H254 120.0 . . ?
C575 C574 C573 120.0 . . ?
C575 C574 H255 120.0 . . ?
C573 C574 H255 120.0 . . ?
C574 C575 C576 120.0 . . ?
C574 C575 H256 120.0 . . ?
C576 C575 H256 120.0 . . ?
C575 C576 C571 120.0 . . ?
C575 C576 H257 120.0 . . ?
C571 C576 H257 120.0 . . ?
C571 C577 H258 109.5 . . ?
C571 C577 H259 109.5 . . ?
H258 C577 H259 109.5 . . ?
C571 C577 H260 109.5 . . ?
H258 C577 H260 109.5 . . ?
H259 C577 H260 109.5 . . ?
C582 C581 C586 120.0 . . ?
C582 C581 C587 119.9(11) . . ?
C586 C581 C587 120.0(11) . . ?
C583 C582 C581 120.0 . . ?
C583 C582 H261 120.0 . . ?
C581 C582 H261 120.0 . . ?
C584 C583 C582 120.0 . . ?
C584 C583 H262 120.0 . . ?
C582 C583 H262 120.0 . . ?
C585 C584 C583 120.0 . . ?
C585 C584 H263 120.0 . . ?
C583 C584 H263 120.0 . . ?
C584 C585 C586 120.0 . . ?
C584 C585 H264 120.0 . . ?
C586 C585 H264 120.0 . . ?
C585 C586 C581 120.0 . . ?
C585 C586 H265 120.0 . . ?
C581 C586 H265 120.0 . . ?
C581 C587 H266 109.5 . . ?
C581 C587 H267 109.5 . . ?
H266 C587 H267 109.5 . . ?
C581 C587 H268 109.5 . . ?
H266 C587 H268 109.5 . . ?
H267 C587 H268 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 -11.6(9) . . . . ?
Mo1 S1 C11 C16 164.2(7) . . . . ?
Mo1B S1B C11 C12 3.2(13) . . . . ?
Mo1B S1B C11 C16 -149.3(7) . . . . ?
C16 C11 C12 C13 -1.9(14) . . . . ?
S1 C11 C12 C13 174.0(8) . . . . ?
S1B C11 C12 C13 -154.1(10) . . . . ?
C16 C11 C12 S2 -173.8(7) . . . . ?
S1 C11 C12 S2 2.1(12) . . . . ?
C16 C11 C12 S2B 153.6(9) . . . . ?
S1B C11 C12 S2B 1.4(13) . . . . ?
Mo1 S2 C12 C13 -163.3(7) . . . . ?
Mo1 S2 C12 C11 8.7(9) . . . . ?
Mo1B S2B C12 C13 151.6(7) . . . . ?
Mo1B S2B C12 C11 -5.2(11) . . . . ?
C11 C12 C13 C14 2.6(14) . . . . ?
S2 C12 C13 C14 174.3(8) . . . . ?
S2B C12 C13 C14 -153.4(9) . . . . ?
C11 C12 C13 N2 -171.0(9) . . . . ?
S2 C12 C13 N2 0.7(12) . . . . ?
S2B C12 C13 N2 32.9(11) . . . . ?
C27 N2 C13 C12 -162.6(9) . . . . ?
C27 N2 C13 C14 23.9(14) . . . . ?
C12 C13 C14 C15 -1.2(14) . . . . ?
N2 C13 C14 C15 172.1(9) . . . . ?
C13 C14 C15 C16 -1.0(15) . . . . ?
C14 C15 C16 C11 1.7(14) . . . . ?
C14 C15 C16 N1 -169.8(9) . . . . ?
C12 C11 C16 C15 -0.2(14) . . . . ?
S1 C11 C16 C15 -176.3(7) . . . . ?
S1B C11 C16 C15 152.4(10) . . . . ?
C12 C11 C16 N1 171.8(8) . . . . ?
S1 C11 C16 N1 -4.2(11) . . . . ?
S1B C11 C16 N1 -35.6(12) . . . . ?
C17 N1 C16 C15 -32.0(13) . . . . ?
C17 N1 C16 C11 156.2(8) . . . . ?
C16 N1 C17 O1 -9.6(13) . . . . ?
C16 N1 C17 C18 164.9(7) . . . . ?
O1 C17 C18 C131 59.8(10) . . . . ?
N1 C17 C18 C131 -114.9(7) . . . . ?
O1 C17 C18 C111 -178.7(8) . . . . ?
N1 C17 C18 C111 6.7(10) . . . . ?
O1 C17 C18 C121 -58.4(10) . . . . ?
N1 C17 C18 C121 126.9(7) . . . . ?
C13 N2 C27 O2 3.9(14) . . . . ?
C13 N2 C27 C28 -172.9(8) . . . . ?
O2 C27 C28 C231 -58.4(10) . . . . ?
N2 C27 C28 C231 118.5(8) . . . . ?
O2 C27 C28 C211 -179.5(8) . . . . ?
N2 C27 C28 C211 -2.6(11) . . . . ?
O2 C27 C28 C221 62.1(10) . . . . ?
N2 C27 C28 C221 -121.0(8) . . . . ?
Mo1 S3 C31 C32 -12.1(10) . . . . ?
Mo1 S3 C31 C36 164.1(7) . . . . ?
Mo1B S3B C31 C32 6.4(12) . . . . ?
Mo1B S3B C31 C36 -149.0(7) . . . . ?
C36 C31 C32 C33 0.0(15) . . . . ?
S3 C31 C32 C33 176.2(8) . . . . ?
S3B C31 C32 C33 -154.2(9) . . . . ?
C36 C31 C32 S4 -174.6(8) . . . . ?
S3 C31 C32 S4 1.5(13) . . . . ?
C36 C31 C32 S4B 153.8(10) . . . . ?
S3B C31 C32 S4B -0.4(14) . . . . ?
Mo1 S4 C32 C33 -164.7(8) . . . . ?
Mo1 S4 C32 C31 9.9(9) . . . . ?
Mo1B S4B C32 C33 148.4(8) . . . . ?
Mo1B S4B C32 C31 -6.0(13) . . . . ?
C31 C32 C33 C34 -6.0(16) . . . . ?
S4 C32 C33 C34 168.6(9) . . . . ?
S4B C32 C33 C34 -159.7(11) . . . . ?
C31 C32 C33 N4 172.2(9) . . . . ?
S4 C32 C33 N4 -13.1(13) . . . . ?
S4B C32 C33 N4 18.6(14) . . . . ?
C47 N4 C33 C32 155.4(9) . . . . ?
C47 N4 C33 C34 -26.4(15) . . . . ?
C32 C33 C34 C35 5.8(18) . . . . ?
N4 C33 C34 C35 -172.4(11) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 N3 170.7(11) . . . . ?
C34 C35 C36 C31 -6.5(18) . . . . ?
C37 N3 C36 C35 37.1(15) . . . . ?
C37 N3 C36 C31 -145.7(9) . . . . ?
C32 C31 C36 C35 6.1(16) . . . . ?
S3 C31 C36 C35 -170.0(9) . . . . ?
S3B C31 C36 C35 161.9(10) . . . . ?
C32 C31 C36 N3 -171.1(9) . . . . ?
S3 C31 C36 N3 12.7(13) . . . . ?
S3B C31 C36 N3 -15.3(13) . . . . ?
C36 N3 C37 O3 9.5(15) . . . . ?
C36 N3 C37 C38 -166.3(8) . . . . ?
O3 C37 C38 C321 59.5(10) . . . . ?
N3 C37 C38 C321 -124.6(8) . . . . ?
O3 C37 C38 C311 -177.2(8) . . . . ?
N3 C37 C38 C311 -1.2(10) . . . . ?
O3 C37 C38 C331 -59.1(10) . . . . ?
N3 C37 C38 C331 116.8(8) . . . . ?
C33 N4 C47 O4 -6.2(15) . . . . ?
C33 N4 C47 C48 171.5(8) . . . . ?
O4 C47 C48 C421 -64.4(11) . . . . ?
N4 C47 C48 C421 117.8(8) . . . . ?
O4 C47 C48 C431 55.4(11) . . . . ?
N4 C47 C48 C431 -122.4(8) . . . . ?
O4 C47 C48 C411 175.7(8) . . . . ?
N4 C47 C48 C411 -2.0(11) . . . . ?
C57 N5 C51 C52 -93(2) . . . . ?
C55 N5 C51 C52 136(2) . . . . ?
C53 N5 C51 C52 22(2) . . . . ?
C57 N5 C53 C54 -51(3) . . . . ?
C55 N5 C53 C54 76(3) . . . . ?
C51 N5 C53 C54 -168(2) . . . . ?
C57 N5 C55 C56 53(3) . . . . ?
C51 N5 C55 C56 -180(3) . . . . ?
C53 N5 C55 C56 -70(3) . . . . ?
C55 N5 C57 C58 74(4) . . . . ?
C51 N5 C57 C58 -52(4) . . . . ?
C53 N5 C57 C58 -163(4) . . . . ?
C63 N6 C61 C62 109(3) . . . . ?
C65 N6 C61 C62 -127(3) . . . . ?
C67 N6 C61 C62 -10(3) . . . . ?
C61 N6 C63 C64 56(3) . . . . ?
C65 N6 C63 C64 -69(3) . . . . ?
C67 N6 C63 C64 175(2) . . . . ?
C61 N6 C65 C66 -44(3) . . . . ?
C63 N6 C65 C66 80(3) . . . . ?
C67 N6 C65 C66 -163(3) . . . . ?
C61 N6 C67 C68 -74(3) . . . . ?
C63 N6 C67 C68 165(3) . . . . ?
C65 N6 C67 C68 47(3) . . . . ?
C17 C18 C111 C116 64.2(10) . . . . ?
C131 C18 C111 C116 -177.7(7) . . . . ?
C121 C18 C111 C116 -59.1(9) . . . . ?
C17 C18 C111 C112 -116.2(9) . . . . ?
C131 C18 C111 C112 1.9(11) . . . . ?
C121 C18 C111 C112 120.6(8) . . . . ?
C116 C111 C112 C113 -4.5(12) . . . . ?
C18 C111 C112 C113 175.8(8) . . . . ?
C111 C112 C113 C114 2.3(14) . . . . ?
C112 C113 C114 C115 0.8(14) . . . . ?
C112 C113 C114 C117 -176.9(9) . . . . ?
C113 C114 C115 C116 -1.5(13) . . . . ?
C117 C114 C115 C116 176.2(10) . . . . ?
C114 C115 C116 C111 -0.9(14) . . . . ?
C112 C111 C116 C115 3.8(13) . . . . ?
C18 C111 C116 C115 -176.5(8) . . . . ?
C113 C114 C117 C119 -54.4(15) . . . . ?
C115 C114 C117 C119 128.0(13) . . . . ?
C113 C114 C117 C118 -173.6(11) . . . . ?
C115 C114 C117 C118 8.9(16) . . . . ?
C113 C114 C117 C120 65.1(15) . . . . ?
C115 C114 C117 C120 -112.4(13) . . . . ?
C17 C18 C121 C126 17.9(10) . . . . ?
C131 C18 C121 C126 -97.9(9) . . . . ?
C111 C18 C121 C126 142.1(7) . . . . ?
C17 C18 C121 C122 -166.5(7) . . . . ?
C131 C18 C121 C122 77.7(8) . . . . ?
C111 C18 C121 C122 -42.3(9) . . . . ?
C126 C121 C122 C123 1.5(11) . . . . ?
C18 C121 C122 C123 -174.4(7) . . . . ?
C121 C122 C123 C124 1.7(12) . . . . ?
C122 C123 C124 C125 -3.4(12) . . . . ?
C122 C123 C124 C127 176.3(8) . . . . ?
C123 C124 C125 C126 2.2(13) . . . . ?
C127 C124 C125 C126 -177.6(9) . . . . ?
C124 C125 C126 C121 1.0(13) . . . . ?
C122 C121 C126 C125 -2.8(11) . . . . ?
C18 C121 C126 C125 172.9(7) . . . . ?
C125 C124 C127 C130 115.9(14) . . . . ?
C123 C124 C127 C130 -63.8(14) . . . . ?
C125 C124 C127 C129 -0.2(14) . . . . ?
C123 C124 C127 C129 -179.9(10) . . . . ?
C125 C124 C127 C128 -116.4(11) . . . . ?
C123 C124 C127 C128 63.9(12) . . . . ?
C17 C18 C131 C136 48.2(10) . . . . ?
C111 C18 C131 C136 -74.8(10) . . . . ?
C121 C18 C131 C136 168.2(7) . . . . ?
C17 C18 C131 C132 -130.5(8) . . . . ?
C111 C18 C131 C132 106.5(9) . . . . ?
C121 C18 C131 C132 -10.5(11) . . . . ?
C136 C131 C132 C133 2.1(12) . . . . ?
C18 C131 C132 C133 -179.2(8) . . . . ?
C131 C132 C133 C134 -0.8(13) . . . . ?
C132 C133 C134 C135 0.1(14) . . . . ?
C132 C133 C134 C137 179.5(8) . . . . ?
C133 C134 C135 C136 -0.8(14) . . . . ?
C137 C134 C135 C136 179.8(9) . . . . ?
C134 C135 C136 C131 2.3(15) . . . . ?
C132 C131 C136 C135 -2.8(13) . . . . ?
C18 C131 C136 C135 178.3(8) . . . . ?
C133 C134 C137 C140 -129.1(16) . . . . ?
C135 C134 C137 C140 50.2(17) . . . . ?
C133 C134 C137 C139 112.0(15) . . . . ?
C135 C134 C137 C139 -68.7(15) . . . . ?
C133 C134 C137 C138 -4.8(17) . . . . ?
C135 C134 C137 C138 174.5(13) . . . . ?
C231 C28 C211 C212 176.1(7) . . . . ?
C27 C28 C211 C212 -67.4(10) . . . . ?
C221 C28 C211 C212 52.8(10) . . . . ?
C231 C28 C211 C216 -2.5(11) . . . . ?
C27 C28 C211 C216 114.0(9) . . . . ?
C221 C28 C211 C216 -125.9(9) . . . . ?
C216 C211 C212 C213 -1.7(12) . . . . ?
C28 C211 C212 C213 179.6(8) . . . . ?
C211 C212 C213 C214 -1.1(14) . . . . ?
C212 C213 C214 C215 2.9(13) . . . . ?
C212 C213 C214 C217 178.2(9) . . . . ?
C213 C214 C215 C216 -1.9(14) . . . . ?
C217 C214 C215 C216 -177.0(10) . . . . ?
C214 C215 C216 C211 -0.9(16) . . . . ?
C212 C211 C216 C215 2.7(13) . . . . ?
C28 C211 C216 C215 -178.6(9) . . . . ?
C215 C214 C217 C220 4.0(16) . . . . ?
C213 C214 C217 C220 -170.7(12) . . . . ?
C215 C214 C217 C218 -138.3(12) . . . . ?
C213 C214 C217 C218 47.0(14) . . . . ?
C215 C214 C217 C219 114.7(11) . . . . ?
C213 C214 C217 C219 -60.0(12) . . . . ?
C231 C28 C221 C222 95.3(13) . . . . ?
C211 C28 C221 C222 -141.5(12) . . . . ?
C27 C28 C221 C222 -20.3(14) . . . . ?
C231 C28 C221 C226 -79.1(10) . . . . ?
C211 C28 C221 C226 44.1(10) . . . . ?
C27 C28 C221 C226 165.3(8) . . . . ?
C226 C221 C222 C223 -9(2) . . . . ?
C28 C221 C222 C223 176.7(15) . . . . ?
C221 C222 C223 C224 6(3) . . . . ?
C222 C223 C224 C225 -2(3) . . . . ?
C222 C223 C224 C227 176.6(15) . . . . ?
C223 C224 C225 C226 0.3(18) . . . . ?
C227 C224 C225 C226 -178.2(10) . . . . ?
C224 C225 C226 C221 -3.2(17) . . . . ?
C222 C221 C226 C225 7.0(16) . . . . ?
C28 C221 C226 C225 -177.9(9) . . . . ?
C223 C224 C227 C228 137.7(17) . . . . ?
C225 C224 C227 C228 -44.0(16) . . . . ?
C223 C224 C227 C230 -95.6(17) . . . . ?
C225 C224 C227 C230 82.7(13) . . . . ?
C223 C224 C227 C229 17.8(18) . . . . ?
C225 C224 C227 C229 -164.0(11) . . . . ?
C211 C28 C231 C232 70.4(10) . . . . ?
C27 C28 C231 C232 -50.4(10) . . . . ?
C221 C28 C231 C232 -169.3(8) . . . . ?
C211 C28 C231 C236 -110.1(10) . . . . ?
C27 C28 C231 C236 129.1(9) . . . . ?
C221 C28 C231 C236 10.1(12) . . . . ?
C236 C231 C232 C233 2.9(14) . . . . ?
C28 C231 C232 C233 -177.7(9) . . . . ?
C231 C232 C233 C234 -0.9(16) . . . . ?
C232 C233 C234 C235 -3.0(16) . . . . ?
C232 C233 C234 C237 178.4(11) . . . . ?
C233 C234 C235 C236 5.1(19) . . . . ?
C237 C234 C235 C236 -176.2(13) . . . . ?
C234 C235 C236 C231 -3(2) . . . . ?
C232 C231 C236 C235 -0.7(16) . . . . ?
C28 C231 C236 C235 179.8(11) . . . . ?
C233 C234 C237 C239 -2(2) . . . . ?
C235 C234 C237 C239 179.2(18) . . . . ?
C233 C234 C237 C240 110.4(17) . . . . ?
C235 C234 C237 C240 -68.2(19) . . . . ?
C233 C234 C237 C238 -143.5(15) . . . . ?
C235 C234 C237 C238 37.9(19) . . . . ?
C321 C38 C311 C312 -120.6(8) . . . . ?
C331 C38 C311 C312 2.8(11) . . . . ?
C37 C38 C311 C312 114.9(8) . . . . ?
C321 C38 C311 C316 57.1(9) . . . . ?
C331 C38 C311 C316 -179.6(7) . . . . ?
C37 C38 C311 C316 -67.5(10) . . . . ?
C316 C311 C312 C313 0.6(12) . . . . ?
C38 C311 C312 C313 178.2(8) . . . . ?
C311 C312 C313 C314 1.5(15) . . . . ?
C312 C313 C314 C315 -1.9(14) . . . . ?
C312 C313 C314 C317 175.4(9) . . . . ?
C313 C314 C315 C316 0.3(14) . . . . ?
C317 C314 C315 C316 -177.0(10) . . . . ?
C314 C315 C316 C311 1.7(14) . . . . ?
C312 C311 C316 C315 -2.1(12) . . . . ?
C38 C311 C316 C315 -179.9(8) . . . . ?
C315 C314 C317 C319 -13.6(17) . . . . ?
C313 C314 C317 C319 169.4(13) . . . . ?
C315 C314 C317 C320 108.8(16) . . . . ?
C313 C314 C317 C320 -68.2(17) . . . . ?
C315 C314 C317 C318 -128.9(15) . . . . ?
C313 C314 C317 C318 54.1(18) . . . . ?
C311 C38 C321 C322 42.7(9) . . . . ?
C331 C38 C321 C322 -80.3(8) . . . . ?
C37 C38 C321 C322 167.2(7) . . . . ?
C311 C38 C321 C326 -140.3(7) . . . . ?
C331 C38 C321 C326 96.6(8) . . . . ?
C37 C38 C321 C326 -15.8(10) . . . . ?
C326 C321 C322 C323 -5.1(11) . . . . ?
C38 C321 C322 C323 172.1(7) . . . . ?
C321 C322 C323 C324 3.1(12) . . . . ?
C322 C323 C324 C325 1.5(12) . . . . ?
C322 C323 C324 C327 -177.8(8) . . . . ?
C323 C324 C325 C326 -3.7(12) . . . . ?
C327 C324 C325 C326 175.5(8) . . . . ?
C324 C325 C326 C321 1.6(13) . . . . ?
C322 C321 C326 C325 2.7(11) . . . . ?
C38 C321 C326 C325 -174.3(7) . . . . ?
C325 C324 C327 C328 118.6(13) . . . . ?
C323 C324 C327 C328 -62.2(14) . . . . ?
C325 C324 C327 C330 -124.3(15) . . . . ?
C323 C324 C327 C330 54.9(16) . . . . ?
C325 C324 C327 C329 -1.5(12) . . . . ?
C323 C324 C327 C329 177.7(9) . . . . ?
C321 C38 C331 C336 11.7(10) . . . . ?
C311 C38 C331 C336 -110.6(8) . . . . ?
C37 C38 C331 C336 130.7(8) . . . . ?
C321 C38 C331 C332 -167.8(7) . . . . ?
C311 C38 C331 C332 69.9(9) . . . . ?
C37 C38 C331 C332 -48.8(9) . . . . ?
C336 C331 C332 C333 1.3(13) . . . . ?
C38 C331 C332 C333 -179.2(8) . . . . ?
C331 C332 C333 C334 -0.2(14) . . . . ?
C332 C333 C334 C335 0.0(14) . . . . ?
C332 C333 C334 C337 -179.4(9) . . . . ?
C333 C334 C335 C336 -0.9(12) . . . . ?
C337 C334 C335 C336 178.5(8) . . . . ?
C332 C331 C336 C335 -2.2(12) . . . . ?
C38 C331 C336 C335 178.3(7) . . . . ?
C334 C335 C336 C331 2.1(12) . . . . ?
C333 C334 C337 C339 67.6(15) . . . . ?
C335 C334 C337 C339 -111.9(14) . . . . ?
C333 C334 C337 C340 -60.6(15) . . . . ?
C335 C334 C337 C340 120.0(14) . . . . ?
C333 C334 C337 C338 -178.4(12) . . . . ?
C335 C334 C337 C338 2.2(15) . . . . ?
C421 C48 C411 C416 124.9(9) . . . . ?
C431 C48 C411 C416 1.8(11) . . . . ?
C47 C48 C411 C416 -113.8(9) . . . . ?
C421 C48 C411 C412 -55.4(9) . . . . ?
C431 C48 C411 C412 -178.5(7) . . . . ?
C47 C48 C411 C412 65.9(10) . . . . ?
C416 C411 C412 C413 1.4(12) . . . . ?
C48 C411 C412 C413 -178.3(8) . . . . ?
C411 C412 C413 C414 0.2(14) . . . . ?
C412 C413 C414 C415 -1.7(13) . . . . ?
C412 C413 C414 C417 176.7(9) . . . . ?
C413 C414 C415 C416 1.6(14) . . . . ?
C417 C414 C415 C416 -176.7(10) . . . . ?
C412 C411 C416 C415 -1.4(13) . . . . ?
C48 C411 C416 C415 178.2(9) . . . . ?
C414 C415 C416 C411 0.0(16) . . . . ?
C415 C414 C417 C418 131.4(12) . . . . ?
C413 C414 C417 C418 -46.8(15) . . . . ?
C415 C414 C417 C420 -3.7(17) . . . . ?
C413 C414 C417 C420 178.1(13) . . . . ?
C415 C414 C417 C419 -116.9(12) . . . . ?
C413 C414 C417 C419 64.9(13) . . . . ?
C431 C48 C421 C422 -103.6(11) . . . . ?
C411 C48 C421 C422 134.1(11) . . . . ?
C47 C48 C421 C422 10.3(13) . . . . ?
C431 C48 C421 C426 78.5(10) . . . . ?
C411 C48 C421 C426 -43.8(10) . . . . ?
C47 C48 C421 C426 -167.6(8) . . . . ?
C426 C421 C422 C423 -2.0(19) . . . . ?
C48 C421 C422 C423 180.0(12) . . . . ?
C421 C422 C423 C424 5(2) . . . . ?
C422 C423 C424 C425 -5(2) . . . . ?
C422 C423 C424 C427 178.9(13) . . . . ?
C423 C424 C425 C426 3.3(16) . . . . ?
C427 C424 C425 C426 179.3(9) . . . . ?
C424 C425 C426 C421 -0.8(15) . . . . ?
C422 C421 C426 C425 0.1(14) . . . . ?
C48 C421 C426 C425 178.1(9) . . . . ?
C423 C424 C427 C429 -18.4(17) . . . . ?
C425 C424 C427 C429 165.9(11) . . . . ?
C423 C424 C427 C430 100.1(16) . . . . ?
C425 C424 C427 C430 -75.6(13) . . . . ?
C423 C424 C427 C428 -139.5(16) . . . . ?
C425 C424 C427 C428 44.8(16) . . . . ?
C421 C48 C431 C436 -7.7(12) . . . . ?
C411 C48 C431 C436 112.3(10) . . . . ?
C47 C48 C431 C436 -125.7(10) . . . . ?
C421 C48 C431 C432 170.1(8) . . . . ?
C411 C48 C431 C432 -70.0(10) . . . . ?
C47 C48 C431 C432 52.1(10) . . . . ?
C436 C431 C432 C433 -6.1(15) . . . . ?
C48 C431 C432 C433 176.0(9) . . . . ?
C431 C432 C433 C434 3.9(18) . . . . ?
C432 C433 C434 C435 -0.3(18) . . . . ?
C432 C433 C434 C437 177.1(12) . . . . ?
C433 C434 C435 C436 -1.0(17) . . . . ?
C437 C434 C435 C436 -178.4(11) . . . . ?
C432 C431 C436 C435 4.9(14) . . . . ?
C48 C431 C436 C435 -177.3(9) . . . . ?
C434 C435 C436 C431 -1.5(17) . . . . ?
C435 C434 C437 C439 81(2) . . . . ?
C433 C434 C437 C439 -96(2) . . . . ?
C435 C434 C437 C438 -51(2) . . . . ?
C433 C434 C437 C438 131.9(19) . . . . ?
C435 C434 C437 C440 -160.6(17) . . . . ?
C433 C434 C437 C440 22(2) . . . . ?
C516 C511 C512 C513 0.0 . . . . ?
C517 C511 C512 C513 178.7(16) . . . . ?
C511 C512 C513 C514 0.0 . . . . ?
C512 C513 C514 C515 0.0 . . . . ?
C513 C514 C515 C516 0.0 . . . . ?
C514 C515 C516 C511 0.0 . . . . ?
C512 C511 C516 C515 0.0 . . . . ?
C517 C511 C516 C515 -178.5(18) . . . . ?
C526 C521 C522 C523 0.0 . . . . ?
C527 C521 C522 C523 178.6(11) . . . . ?
C521 C522 C523 C524 0.0 . . . . ?
C522 C523 C524 C525 0.0 . . . . ?
C523 C524 C525 C526 0.0 . . . . ?
C524 C525 C526 C521 0.0 . . . . ?
C522 C521 C526 C525 0.0 . . . . ?
C527 C521 C526 C525 -178.5(12) . . . . ?
C536 C531 C532 C533 0.0 . . . . ?
C537 C531 C532 C533 -178.1(12) . . . . ?
C531 C532 C533 C534 0.0 . . . . ?
C532 C533 C534 C535 0.0 . . . . ?
C533 C534 C535 C536 0.0 . . . . ?
C534 C535 C536 C531 0.0 . . . . ?
C532 C531 C536 C535 0.0 . . . . ?
C537 C531 C536 C535 178.1(11) . . . . ?
C546 C541 C542 C543 0.0 . . . . ?
C547 C541 C542 C543 172.1(18) . . . . ?
C541 C542 C543 C544 0.0 . . . . ?
C542 C543 C544 C545 0.0 . . . . ?
C543 C544 C545 C546 0.0 . . . . ?
C544 C545 C546 C541 0.0 . . . . ?
C542 C541 C546 C545 0.0 . . . . ?
C547 C541 C546 C545 -172.0(18) . . . . ?
C556 C551 C552 C553 0.0 . . . . ?
C557 C551 C552 C553 177(2) . . . . ?
C551 C552 C553 C554 0.0 . . . . ?
C552 C553 C554 C555 0.0 . . . . ?
C553 C554 C555 C556 0.0 . . . . ?
C554 C555 C556 C551 0.0 . . . . ?
C552 C551 C556 C555 0.0 . . . . ?
C557 C551 C556 C555 -177(2) . . . . ?
C566 C561 C562 C563 0.0 . . . . ?
C567 C561 C562 C563 177(3) . . . . ?
C561 C562 C563 C564 0.0 . . . . ?
C562 C563 C564 C565 0.0 . . . . ?
C563 C564 C565 C566 0.0 . . . . ?
C564 C565 C566 C561 0.0 . . . . ?
C562 C561 C566 C565 0.0 . . . . ?
C567 C561 C566 C565 -177(3) . . . . ?
C576 C571 C572 C573 0.0 . . . . ?
C577 C571 C572 C573 -162(3) . . . . ?
C571 C572 C573 C574 0.0 . . . . ?
C572 C573 C574 C575 0.0 . . . . ?
C573 C574 C575 C576 0.0 . . . . ?
C574 C575 C576 C571 0.0 . . . . ?
C572 C571 C576 C575 0.0 . . . . ?
C577 C571 C576 C575 162(3) . . . . ?
C586 C581 C582 C583 0.0 . . . . ?
C587 C581 C582 C583 178(3) . . . . ?
C581 C582 C583 C584 0.0 . . . . ?
C582 C583 C584 C585 0.0 . . . . ?
C583 C584 C585 C586 0.0 . . . . ?
C584 C585 C586 C581 0.0 . . . . ?
C582 C581 C586 C585 0.0 . . . . ?
C587 C581 C586 C585 -178(3) . . . . ?

_refine_diff_density_max         0.815
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.078

_shelxl_version_number           2014/6

# start Validation Reply Form
# Alert B
_vrf_PLAT019_1-Mo-8toluene       
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0 0.972 Report
RESPONSE: The spots were broad therefore overlapped at the higher angle. 
Initial setting indicated a satisfied completeness but the final data set 
showed the value. Because the reflections at the higher angle were weak or 
disappeared, the higher can be cut off, which should result in a satisfied 
completeness.
;
_vrf_PLAT242_1-Mo-8toluene       
;
PROBLEM: Low Ueq as Compared to Neighbors for ..... C137 Check
PROBLEM: Low Ueq as Compared to Neighbors for ..... C217 Check
PROBLEM: Low Ueq as Compared to Neighbors for ..... C237 Check
PROBLEM: Low Ueq as Compared to Neighbors for ..... C317 Check
PROBLEM: Low Ueq as Compared to Neighbors for ..... C327 Check
PROBLEM: Low Ueq as Compared to Neighbors for ..... C337 Check
PROBLEM: Low Ueq as Compared to Neighbors for ..... C437 Check
RESPONSE: This atom is the quaternary carbon of tert-butyl group. The motion 
is significantly smaller than the neighboring methyl groups.
;
_vrf_PLAT342_1-Mo-8toluene       
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0231 Ang.
RESPONSE: Poor quality of the reflections resulted in large R values and the 
low precision. 
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Efflorescent'
_database_code_depnum_ccdc_archive 'CCDC 998964'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2-Mo-5(CH3CN)
_audit_creation_date             2014-08-06
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
;
(NEt4)2[MoO2{S2C6H2[NHCOC(C6H4)-t-Bu)3]2}2]-5(CH3CN)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C166 H219 Mo N11 O6 S4'
_chemical_formula_sum            'C166 H219 Mo N11 O6 S4'
_chemical_formula_weight         2688.69

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      orthorhombic
_space_group_IT_number           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'

_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+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, z'

_cell_length_a                   14.4864(14)
_cell_length_b                   25.173(3)
_cell_length_c                   21.753(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7932.6(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    200
_cell_measurement_reflns_used    16561
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.48

_exptl_crystal_description       column
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             2892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.191
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   none
_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            58979
_diffrn_reflns_av_unetI/netI     0.1570
_diffrn_reflns_av_R_equivalents  0.1858
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.073
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             13942
_reflns_number_gt                5863
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.971

_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13942
_refine_ls_number_parameters     767
_refine_ls_number_restraints     1015
_refine_ls_R_factor_all          0.3065
_refine_ls_R_factor_gt           0.2043
_refine_ls_wR_factor_ref         0.5205
_refine_ls_wR_factor_gt          0.4703
_refine_ls_goodness_of_fit_ref   1.463
_refine_ls_restrained_S_all      1.536
_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
Mo1 Mo 0.5000 0.5000 0.7465(2) 0.1381(17) Uani 1 2 d S TU P . .
S1 S 0.6034(7) 0.5346(4) 0.6563(3) 0.143(3) Uani 1 1 d . U . . .
S2 S 0.6055(5) 0.4260(3) 0.7328(3) 0.110(2) Uani 1 1 d . U . . .
O1 O 0.8934(18) 0.5416(8) 0.5125(12) 0.173(9) Uani 1 1 d . U . . .
O2 O 0.9165(11) 0.3612(6) 0.7422(8) 0.098(4) Uani 1 1 d . U . . .
O3 O 0.5600(13) 0.5429(9) 0.7968(7) 0.147(6) Uani 1 1 d . U . . .
N1 N 0.7525(17) 0.5427(9) 0.5630(9) 0.113(6) Uani 1 1 d . U . . .
H1 H 0.6977 0.5575 0.5604 0.135 Uiso 1 1 calc R U . . .
N2 N 0.7720(12) 0.3628(5) 0.7173(7) 0.068(4) Uani 1 1 d . U . . .
H2 H 0.7195 0.3459 0.7231 0.081 Uiso 1 1 calc R U . . .
N3 N 0.839(2) 0.5988(13) 0.8290(16) 0.301(14) Uani 1 1 d D U . . .
N4 N 0.5000 0.5000 0.411(5) 0.35(3) Uani 1 2 d DS TU P . .
N5 N 0.393(5) 0.488(2) 0.942(3) 0.31(2) Uani 1 1 d D U . . .
N6 N 0.806(4) 0.401(3) 0.439(3) 0.34(3) Uani 1 1 d D U . . .
C11 C 0.6915(10) 0.4865(6) 0.6438(7) 0.091(5) Uani 1 1 d G U . . .
C12 C 0.6964(9) 0.4423(6) 0.6820(6) 0.091(5) Uani 1 1 d G U . . .
C13 C 0.7706(10) 0.4075(5) 0.6774(6) 0.076(5) Uani 1 1 d G U . . .
C14 C 0.8400(9) 0.4169(5) 0.6347(7) 0.081(5) Uani 1 1 d G U . . .
H3 H 0.8907 0.3931 0.6315 0.098 Uiso 1 1 calc R U . . .
C15 C 0.8351(10) 0.4611(6) 0.5965(7) 0.090(6) Uani 1 1 d G U . . .
H4 H 0.8826 0.4675 0.5673 0.108 Uiso 1 1 calc R U . . .
C16 C 0.7609(11) 0.4959(5) 0.6011(7) 0.107(6) Uani 1 1 d G U . . .
C17 C 0.826(3) 0.5669(14) 0.5291(17) 0.147(8) Uani 1 1 d D U . . .
C18 C 0.7918(15) 0.6157(10) 0.4889(10) 0.129(5) Uani 1 1 d D U . . .
C27 C 0.8449(15) 0.3445(6) 0.7462(9) 0.063(4) Uani 1 1 d D U . . .
C28 C 0.8232(11) 0.2967(6) 0.7937(8) 0.071(4) Uani 1 1 d D U . . .
C31 C 0.764(3) 0.590(2) 0.878(2) 0.290(16) Uani 1 1 d D U . . .
H14 H 0.7224 0.5616 0.8650 0.348 Uiso 1 1 calc R U . . .
H15 H 0.7272 0.6233 0.8822 0.348 Uiso 1 1 calc R U . . .
C32 C 0.806(4) 0.576(3) 0.941(2) 0.28(2) Uani 1 1 d D U . . .
H16 H 0.7567 0.5714 0.9713 0.338 Uiso 1 1 calc R U . . .
H17 H 0.8421 0.5435 0.9376 0.338 Uiso 1 1 calc R U . . .
H18 H 0.8469 0.6052 0.9548 0.338 Uiso 1 1 calc R U . . .
C33 C 0.793(3) 0.5997(16) 0.766(2) 0.301(16) Uani 1 1 d D U . . .
H19 H 0.7362 0.6213 0.7697 0.361 Uiso 1 1 calc R U . . .
H20 H 0.7733 0.5630 0.7566 0.361 Uiso 1 1 calc R U . . .
C34 C 0.845(4) 0.620(3) 0.7099(19) 0.27(2) Uani 1 1 d D U . . .
H21 H 0.8056 0.6179 0.6735 0.327 Uiso 1 1 calc R U . . .
H22 H 0.8635 0.6572 0.7166 0.327 Uiso 1 1 calc R U . . .
H23 H 0.9007 0.5984 0.7034 0.327 Uiso 1 1 calc R U . . .
C35 C 0.910(3) 0.5541(16) 0.832(2) 0.291(16) Uani 1 1 d D U . . .
H24 H 0.9440 0.5569 0.8711 0.349 Uiso 1 1 calc R U . . .
H25 H 0.9548 0.5592 0.7980 0.349 Uiso 1 1 calc R U . . .
C36 C 0.869(3) 0.4975(12) 0.827(4) 0.33(2) Uani 1 1 d D U . . .
H26 H 0.9188 0.4713 0.8290 0.393 Uiso 1 1 calc R U . . .
H27 H 0.8255 0.4916 0.8607 0.393 Uiso 1 1 calc R U . . .
H28 H 0.8363 0.4938 0.7876 0.393 Uiso 1 1 calc R U . . .
C37 C 0.888(3) 0.6514(17) 0.842(2) 0.298(17) Uani 1 1 d D U . . .
H29 H 0.9334 0.6415 0.8737 0.357 Uiso 1 1 calc R U . . .
H30 H 0.9253 0.6565 0.8038 0.357 Uiso 1 1 calc R U . . .
C38 C 0.863(5) 0.708(2) 0.859(4) 0.34(3) Uani 1 1 d D U . . .
H31 H 0.9194 0.7293 0.8624 0.408 Uiso 1 1 calc R U . . .
H32 H 0.8227 0.7232 0.8276 0.408 Uiso 1 1 calc R U . . .
H33 H 0.8310 0.7079 0.8988 0.408 Uiso 1 1 calc R U . . .
C41 C 0.5000 0.5000 0.464(6) 0.33(3) Uani 1 2 d DS TU P . .
C42 C 0.5000 0.5000 0.532(5) 0.34(4) Uani 1 2 d DS TU P . .
H5 H 0.4401 0.5126 0.5465 0.406 Uiso 0.5 1 calc R U P . .
H6 H 0.5489 0.5236 0.5465 0.406 Uiso 0.5 1 calc R U P . .
H7 H 0.5111 0.4639 0.5465 0.406 Uiso 0.5 1 calc R U P . .
C51 C 0.393(4) 0.531(2) 0.916(3) 0.254(19) Uani 1 1 d D U . . .
C52 C 0.439(3) 0.5837(18) 0.906(2) 0.189(14) Uani 1 1 d D U . . .
H8 H 0.4345 0.6051 0.9433 0.227 Uiso 1 1 calc R U . . .
H9 H 0.4080 0.6023 0.8720 0.227 Uiso 1 1 calc R U . . .
H10 H 0.5039 0.5780 0.8954 0.227 Uiso 1 1 calc R U . . .
C61 C 0.877(5) 0.410(3) 0.413(3) 0.30(2) Uani 1 1 d D U . . .
C62 C 0.938(3) 0.439(2) 0.371(4) 0.32(3) Uani 1 1 d D U . . .
H11 H 0.9998 0.4232 0.3724 0.382 Uiso 1 1 calc R U . . .
H12 H 0.9134 0.4356 0.3289 0.382 Uiso 1 1 calc R U . . .
H13 H 0.9406 0.4762 0.3826 0.382 Uiso 1 1 calc R U . . .
C111 C 0.6887(10) 0.6351(7) 0.4976(9) 0.117(6) Uani 1 1 d DG U . . .
C112 C 0.6628(11) 0.6506(7) 0.5564(8) 0.111(6) Uani 1 1 d G U . . .
H34 H 0.7065 0.6497 0.5890 0.133 Uiso 1 1 calc R U . . .
C113 C 0.5730(13) 0.6675(7) 0.5677(7) 0.123(7) Uani 1 1 d G U . . .
H35 H 0.5553 0.6781 0.6079 0.148 Uiso 1 1 calc R U . . .
C114 C 0.5090(10) 0.6688(8) 0.5201(9) 0.129(7) Uani 1 1 d DG U . . .
C115 C 0.5349(12) 0.6532(8) 0.4612(8) 0.135(8) Uani 1 1 d G U . . .
H36 H 0.4912 0.6541 0.4287 0.162 Uiso 1 1 calc R U . . .
C116 C 0.6247(13) 0.6364(8) 0.4500(7) 0.135(8) Uani 1 1 d G U . . .
H37 H 0.6424 0.6258 0.4098 0.162 Uiso 1 1 calc R U . . .
C117 C 0.4075(17) 0.6792(12) 0.5303(13) 0.153(8) Uani 1 1 d D U . . .
C118 C 0.389(3) 0.7016(15) 0.5939(13) 0.180(12) Uani 1 1 d D U . . .
H38 H 0.3225 0.7078 0.5988 0.216 Uiso 1 1 calc R U . . .
H39 H 0.4099 0.6762 0.6250 0.216 Uiso 1 1 calc R U . . .
H40 H 0.4222 0.7352 0.5988 0.216 Uiso 1 1 calc R U . . .
C119 C 0.356(3) 0.6252(13) 0.527(2) 0.208(14) Uani 1 1 d D U . . .
H44 H 0.2895 0.6312 0.5339 0.250 Uiso 1 1 calc R U . . .
H45 H 0.3653 0.6090 0.4869 0.250 Uiso 1 1 calc R U . . .
H46 H 0.3795 0.6015 0.5593 0.250 Uiso 1 1 calc R U . . .
C120 C 0.364(2) 0.7148(13) 0.4818(14) 0.171(12) Uani 1 1 d D U . . .
H41 H 0.2985 0.7199 0.4913 0.206 Uiso 1 1 calc R U . . .
H42 H 0.3953 0.7493 0.4817 0.206 Uiso 1 1 calc R U . . .
H43 H 0.3702 0.6982 0.4413 0.206 Uiso 1 1 calc R U . . .
C121 C 0.8048(14) 0.5960(7) 0.4185(6) 0.127(7) Uani 1 1 d DG U . . .
C122 C 0.7627(13) 0.5504(6) 0.3959(8) 0.127(7) Uani 1 1 d G U . . .
H47 H 0.7320 0.5269 0.4233 0.153 Uiso 1 1 calc R U . . .
C123 C 0.7655(13) 0.5392(6) 0.3334(9) 0.137(8) Uani 1 1 d G U . . .
H48 H 0.7367 0.5080 0.3180 0.164 Uiso 1 1 calc R U . . .
C124 C 0.8104(14) 0.5736(8) 0.2934(6) 0.122(7) Uani 1 1 d DG U . . .
C125 C 0.8526(13) 0.6193(7) 0.3159(7) 0.103(6) Uani 1 1 d G U . . .
H49 H 0.8833 0.6428 0.2886 0.124 Uiso 1 1 calc R U . . .
C126 C 0.8498(13) 0.6305(6) 0.3785(7) 0.109(6) Uani 1 1 d G U . . .
H50 H 0.8786 0.6616 0.3939 0.130 Uiso 1 1 calc R U . . .
C127 C 0.8215(19) 0.5517(10) 0.2279(11) 0.144(8) Uani 1 1 d D U . . .
C128 C 0.846(3) 0.4902(10) 0.2224(16) 0.179(12) Uani 1 1 d D U . . .
H51 H 0.8003 0.4694 0.2455 0.214 Uiso 1 1 calc R U . . .
H52 H 0.8442 0.4796 0.1790 0.214 Uiso 1 1 calc R U . . .
H53 H 0.9075 0.4838 0.2392 0.214 Uiso 1 1 calc R U . . .
C129 C 0.893(2) 0.5765(13) 0.1923(15) 0.160(10) Uani 1 1 d D U . . .
H54 H 0.9518 0.5738 0.2142 0.192 Uiso 1 1 calc R U . . .
H55 H 0.8981 0.5587 0.1523 0.192 Uiso 1 1 calc R U . . .
H56 H 0.8777 0.6141 0.1859 0.192 Uiso 1 1 calc R U . . .
C130 C 0.732(2) 0.5546(16) 0.197(2) 0.191(13) Uani 1 1 d D U . . .
H57 H 0.6848 0.5373 0.2229 0.229 Uiso 1 1 calc R U . . .
H58 H 0.7147 0.5919 0.1910 0.229 Uiso 1 1 calc R U . . .
H59 H 0.7351 0.5366 0.1574 0.229 Uiso 1 1 calc R U . . .
C131 C 0.8600(14) 0.6595(7) 0.5075(10) 0.129(6) Uani 1 1 d DG U . . .
C132 C 0.8371(11) 0.7126(8) 0.4988(10) 0.149(8) Uani 1 1 d G U . . .
H60 H 0.7788 0.7219 0.4820 0.179 Uiso 1 1 calc R U . . .
C133 C 0.8997(14) 0.7522(6) 0.5148(11) 0.150(8) Uani 1 1 d G U . . .
H61 H 0.8841 0.7885 0.5089 0.180 Uiso 1 1 calc R U . . .
C134 C 0.9850(13) 0.7386(8) 0.5394(11) 0.141(7) Uani 1 1 d DG U . . .
C135 C 1.0079(13) 0.6855(9) 0.5480(11) 0.165(9) Uani 1 1 d G U . . .
H62 H 1.0662 0.6762 0.5648 0.198 Uiso 1 1 calc R U . . .
C136 C 0.9454(16) 0.6459(7) 0.5321(11) 0.152(8) Uani 1 1 d G U . . .
H63 H 0.9610 0.6096 0.5380 0.182 Uiso 1 1 calc R U . . .
C137 C 1.057(2) 0.7838(12) 0.5501(16) 0.182(9) Uani 1 1 d D U . . .
C138 C 1.015(2) 0.8363(14) 0.5768(19) 0.208(14) Uani 1 1 d D U . . .
H64 H 0.9590 0.8455 0.5535 0.249 Uiso 1 1 calc R U . . .
H65 H 0.9985 0.8309 0.6201 0.249 Uiso 1 1 calc R U . . .
H66 H 1.0597 0.8651 0.5734 0.249 Uiso 1 1 calc R U . . .
C139 C 1.106(3) 0.8053(18) 0.4913(15) 0.209(14) Uani 1 1 d D U . . .
H67 H 1.0599 0.8109 0.4589 0.251 Uiso 1 1 calc R U . . .
H68 H 1.1366 0.8390 0.5007 0.251 Uiso 1 1 calc R U . . .
H69 H 1.1519 0.7794 0.4772 0.251 Uiso 1 1 calc R U . . .
C140 C 1.142(3) 0.778(2) 0.5936(18) 0.214(15) Uani 1 1 d D U . . .
H70 H 1.1213 0.7646 0.6336 0.257 Uiso 1 1 calc R U . . .
H71 H 1.1864 0.7533 0.5756 0.257 Uiso 1 1 calc R U . . .
H72 H 1.1711 0.8129 0.5992 0.257 Uiso 1 1 calc R U . . .
C211 C 0.7228(6) 0.2793(5) 0.7914(5) 0.060(4) Uani 1 1 d DG U . . .
C212 C 0.6660(8) 0.2875(4) 0.8420(5) 0.066(4) Uani 1 1 d G U . . .
H73 H 0.6906 0.3024 0.8786 0.080 Uiso 1 1 calc R U . . .
C213 C 0.5732(8) 0.2737(5) 0.8391(6) 0.085(5) Uani 1 1 d G U . . .
H74 H 0.5343 0.2793 0.8737 0.101 Uiso 1 1 calc R U . . .
C214 C 0.5371(6) 0.2518(5) 0.7856(7) 0.082(5) Uani 1 1 d DG U . . .
C215 C 0.5940(8) 0.2436(5) 0.7350(5) 0.072(4) Uani 1 1 d G U . . .
H75 H 0.5693 0.2286 0.6984 0.086 Uiso 1 1 calc R U . . .
C216 C 0.6868(7) 0.2573(4) 0.7379(4) 0.065(4) Uani 1 1 d G U . . .
H76 H 0.7256 0.2517 0.7033 0.078 Uiso 1 1 calc R U . . .
C217 C 0.4365(14) 0.2337(9) 0.7798(10) 0.113(6) Uani 1 1 d D U . . .
C218 C 0.381(2) 0.2389(13) 0.8376(13) 0.149(10) Uani 1 1 d D U . . .
H77 H 0.4066 0.2158 0.8695 0.179 Uiso 1 1 calc R U . . .
H78 H 0.3820 0.2758 0.8517 0.179 Uiso 1 1 calc R U . . .
H79 H 0.3166 0.2284 0.8293 0.179 Uiso 1 1 calc R U . . .
C219 C 0.420(2) 0.1772(11) 0.7578(17) 0.173(11) Uani 1 1 d D U . . .
H80 H 0.4553 0.1710 0.7199 0.208 Uiso 1 1 calc R U . . .
H81 H 0.4412 0.1522 0.7895 0.208 Uiso 1 1 calc R U . . .
H82 H 0.3545 0.1718 0.7500 0.208 Uiso 1 1 calc R U . . .
C220 C 0.394(2) 0.2700(14) 0.7321(15) 0.181(12) Uani 1 1 d D U . . .
H83 H 0.4291 0.2675 0.6937 0.217 Uiso 1 1 calc R U . . .
H84 H 0.3299 0.2592 0.7247 0.217 Uiso 1 1 calc R U . . .
H85 H 0.3953 0.3067 0.7471 0.217 Uiso 1 1 calc R U . . .
C221 C 0.8910(9) 0.2492(4) 0.7790(7) 0.092(4) Uani 1 1 d DG U . . .
C222 C 0.8640(8) 0.1978(5) 0.7936(8) 0.096(5) Uani 1 1 d G U . . .
H86 H 0.8035 0.1913 0.8088 0.115 Uiso 1 1 calc R U . . .
C223 C 0.9254(10) 0.1559(4) 0.7861(7) 0.101(5) Uani 1 1 d G U . . .
H87 H 0.9070 0.1207 0.7961 0.122 Uiso 1 1 calc R U . . .
C224 C 1.0138(9) 0.1654(5) 0.7639(8) 0.112(5) Uani 1 1 d DG U . . .
C225 C 1.0408(9) 0.2169(6) 0.7492(9) 0.124(5) Uani 1 1 d G U . . .
H88 H 1.1013 0.2234 0.7340 0.149 Uiso 1 1 calc R U . . .
C226 C 0.9794(9) 0.2588(4) 0.7568(7) 0.116(5) Uani 1 1 d G U . . .
H89 H 0.9979 0.2939 0.7467 0.140 Uiso 1 1 calc R U . . .
C227 C 1.0878(16) 0.1220(9) 0.7577(11) 0.123(5) Uani 1 1 d D U . . .
C228 C 1.0435(18) 0.0681(9) 0.7450(16) 0.153(8) Uani 1 1 d D U . . .
H90 H 1.0100 0.0695 0.7058 0.183 Uiso 1 1 calc R U . . .
H91 H 1.0916 0.0408 0.7427 0.183 Uiso 1 1 calc R U . . .
H92 H 1.0004 0.0593 0.7782 0.183 Uiso 1 1 calc R U . . .
C229 C 1.138(2) 0.1180(13) 0.8183(12) 0.153(9) Uani 1 1 d D U . . .
H93 H 1.1676 0.1521 0.8277 0.183 Uiso 1 1 calc R U . . .
H94 H 1.0946 0.1088 0.8509 0.183 Uiso 1 1 calc R U . . .
H95 H 1.1858 0.0903 0.8154 0.183 Uiso 1 1 calc R U . . .
C230 C 1.1604(18) 0.1308(10) 0.7068(13) 0.145(8) Uani 1 1 d D U . . .
H96 H 1.1294 0.1335 0.6669 0.174 Uiso 1 1 calc R U . . .
H97 H 1.1945 0.1636 0.7150 0.174 Uiso 1 1 calc R U . . .
H98 H 1.2034 0.1007 0.7061 0.174 Uiso 1 1 calc R U . . .
C231 C 0.8489(11) 0.3222(5) 0.8582(5) 0.081(5) Uani 1 1 d DG U . . .
C232 C 0.8819(11) 0.2896(5) 0.9048(6) 0.093(6) Uani 1 1 d G U . . .
H99 H 0.8957 0.2534 0.8964 0.111 Uiso 1 1 calc R U . . .
C233 C 0.8946(12) 0.3098(7) 0.9636(6) 0.114(7) Uani 1 1 d G U . . .
H100 H 0.9171 0.2875 0.9955 0.136 Uiso 1 1 calc R U . . .
C234 C 0.8743(13) 0.3627(7) 0.9758(6) 0.132(7) Uani 1 1 d DG U . . .
C235 C 0.8413(12) 0.3954(5) 0.9292(8) 0.106(6) Uani 1 1 d G U . . .
H101 H 0.8274 0.4316 0.9376 0.127 Uiso 1 1 calc R U . . .
C236 C 0.8286(11) 0.3751(5) 0.8704(7) 0.102(6) Uani 1 1 d G U . . .
H102 H 0.8061 0.3975 0.8385 0.122 Uiso 1 1 calc R U . . .
C237 C 0.892(2) 0.3836(12) 1.0419(11) 0.152(8) Uani 1 1 d D U . . .
C238 C 0.816(3) 0.3739(17) 1.086(2) 0.214(14) Uani 1 1 d D U . . .
H103 H 0.7583 0.3893 1.0697 0.257 Uiso 1 1 calc R U . . .
H104 H 0.8074 0.3356 1.0916 0.257 Uiso 1 1 calc R U . . .
H105 H 0.8304 0.3904 1.1255 0.257 Uiso 1 1 calc R U . . .
C239 C 0.910(3) 0.4437(12) 1.043(2) 0.195(12) Uani 1 1 d D U . . .
H106 H 0.9605 0.4520 1.0141 0.234 Uiso 1 1 calc R U . . .
H107 H 0.8544 0.4627 1.0301 0.234 Uiso 1 1 calc R U . . .
H108 H 0.9278 0.4547 1.0843 0.234 Uiso 1 1 calc R U . . .
C240 C 0.979(2) 0.3593(14) 1.0683(15) 0.189(13) Uani 1 1 d D U . . .
H109 H 1.0304 0.3653 1.0398 0.227 Uiso 1 1 calc R U . . .
H110 H 0.9930 0.3759 1.1080 0.227 Uiso 1 1 calc R U . . .
H111 H 0.9700 0.3211 1.0741 0.227 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 O3 1.77(2) 4_665 ?
Mo1 O3 1.77(2) . ?
Mo1 S2 2.428(7) . ?
Mo1 S2 2.428(7) 4_665 ?
Mo1 S1 2.617(9) . ?
Mo1 S1 2.617(9) 4_665 ?
S1 C11 1.781(13) . ?
S2 C12 1.767(13) . ?
O1 C17 1.22(4) . ?
O2 C27 1.122(19) . ?
N1 C17 1.43(4) . ?
N1 C16 1.45(2) . ?
N1 H1 0.8800 . ?
N2 C27 1.31(2) . ?
N2 C13 1.421(16) . ?
N2 H2 0.8800 . ?
N3 C33 1.52(3) . ?
N3 C35 1.53(3) . ?
N3 C37 1.53(3) . ?
N3 C31 1.53(4) . ?
N4 C41 1.16(2) . ?
N5 C51 1.21(3) . ?
N6 C61 1.19(3) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 H3 0.9500 . ?
C15 C16 1.3900 . ?
C15 H4 0.9500 . ?
C17 C18 1.59(2) . ?
C18 C131 1.53(2) . ?
C18 C111 1.58(2) . ?
C18 C121 1.62(2) . ?
C27 C28 1.62(2) . ?
C28 C211 1.520(17) . ?
C28 C221 1.580(17) . ?
C28 C231 1.585(17) . ?
C31 C32 1.54(3) . ?
C31 H14 0.9900 . ?
C31 H15 0.9900 . ?
C32 H16 0.9800 . ?
C32 H17 0.9800 . ?
C32 H18 0.9800 . ?
C33 C34 1.53(3) . ?
C33 H19 0.9900 . ?
C33 H20 0.9900 . ?
C34 H21 0.9800 . ?
C34 H22 0.9800 . ?
C34 H23 0.9800 . ?
C35 C36 1.55(3) . ?
C35 H24 0.9900 . ?
C35 H25 0.9900 . ?
C36 H26 0.9800 . ?
C36 H27 0.9800 . ?
C36 H28 0.9800 . ?
C37 C38 1.52(3) . ?
C37 H29 0.9900 . ?
C37 H30 0.9900 . ?
C38 H31 0.9800 . ?
C38 H32 0.9800 . ?
C38 H33 0.9800 . ?
C41 C42 1.46(2) . ?
C42 H5 0.9800 . ?
C42 H6 0.9800 . ?
C42 H7 0.9800 . ?
C51 C52 1.49(3) . ?
C52 H8 0.9800 . ?
C52 H9 0.9800 . ?
C52 H10 0.9800 . ?
C61 C62 1.46(3) . ?
C62 H11 0.9800 . ?
C62 H12 0.9800 . ?
C62 H13 0.9800 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 H34 0.9500 . ?
C113 C114 1.3900 . ?
C113 H35 0.9500 . ?
C114 C115 1.3900 . ?
C114 C117 1.51(2) . ?
C115 C116 1.3900 . ?
C115 H36 0.9500 . ?
C116 H37 0.9500 . ?
C117 C118 1.52(3) . ?
C117 C120 1.52(3) . ?
C117 C119 1.55(3) . ?
C118 H38 0.9800 . ?
C118 H39 0.9800 . ?
C118 H40 0.9800 . ?
C119 H44 0.9800 . ?
C119 H45 0.9800 . ?
C119 H46 0.9800 . ?
C120 H41 0.9800 . ?
C120 H42 0.9800 . ?
C120 H43 0.9800 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H47 0.9500 . ?
C123 C124 1.3900 . ?
C123 H48 0.9500 . ?
C124 C125 1.3900 . ?
C124 C127 1.54(2) . ?
C125 C126 1.3900 . ?
C125 H49 0.9500 . ?
C126 H50 0.9500 . ?
C127 C129 1.44(2) . ?
C127 C130 1.47(2) . ?
C127 C128 1.59(2) . ?
C128 H51 0.9800 . ?
C128 H52 0.9800 . ?
C128 H53 0.9800 . ?
C129 H54 0.9800 . ?
C129 H55 0.9800 . ?
C129 H56 0.9800 . ?
C130 H57 0.9800 . ?
C130 H58 0.9800 . ?
C130 H59 0.9800 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C132 H60 0.9500 . ?
C133 C134 1.3900 . ?
C133 H61 0.9500 . ?
C134 C135 1.3900 . ?
C134 C137 1.56(2) . ?
C135 C136 1.3900 . ?
C135 H62 0.9500 . ?
C136 H63 0.9500 . ?
C137 C140 1.55(2) . ?
C137 C139 1.56(3) . ?
C137 C138 1.57(3) . ?
C138 H64 0.9800 . ?
C138 H65 0.9800 . ?
C138 H66 0.9800 . ?
C139 H67 0.9800 . ?
C139 H68 0.9800 . ?
C139 H69 0.9800 . ?
C140 H70 0.9800 . ?
C140 H71 0.9800 . ?
C140 H72 0.9800 . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C212 C213 1.3900 . ?
C212 H73 0.9500 . ?
C213 C214 1.3900 . ?
C213 H74 0.9500 . ?
C214 C215 1.3900 . ?
C214 C217 1.53(2) . ?
C215 C216 1.3900 . ?
C215 H75 0.9500 . ?
C216 H76 0.9500 . ?
C217 C218 1.50(2) . ?
C217 C220 1.51(2) . ?
C217 C219 1.52(2) . ?
C218 H77 0.9800 . ?
C218 H78 0.9800 . ?
C218 H79 0.9800 . ?
C219 H80 0.9800 . ?
C219 H81 0.9800 . ?
C219 H82 0.9800 . ?
C220 H83 0.9800 . ?
C220 H84 0.9800 . ?
C220 H85 0.9800 . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C222 C223 1.3900 . ?
C222 H86 0.9500 . ?
C223 C224 1.3900 . ?
C223 H87 0.9500 . ?
C224 C225 1.3900 . ?
C224 C227 1.54(2) . ?
C225 C226 1.3900 . ?
C225 H88 0.9500 . ?
C226 H89 0.9500 . ?
C227 C229 1.51(2) . ?
C227 C228 1.53(2) . ?
C227 C230 1.54(2) . ?
C228 H90 0.9800 . ?
C228 H91 0.9800 . ?
C228 H92 0.9800 . ?
C229 H93 0.9800 . ?
C229 H94 0.9800 . ?
C229 H95 0.9800 . ?
C230 H96 0.9800 . ?
C230 H97 0.9800 . ?
C230 H98 0.9800 . ?
C231 C232 1.3900 . ?
C231 C236 1.3900 . ?
C232 C233 1.3900 . ?
C232 H99 0.9500 . ?
C233 C234 1.3900 . ?
C233 H100 0.9500 . ?
C234 C235 1.3900 . ?
C234 C237 1.55(2) . ?
C235 C236 1.3900 . ?
C235 H101 0.9500 . ?
C236 H102 0.9500 . ?
C237 C238 1.48(3) . ?
C237 C240 1.52(3) . ?
C237 C239 1.54(3) . ?
C238 H103 0.9800 . ?
C238 H104 0.9800 . ?
C238 H105 0.9800 . ?
C239 H106 0.9800 . ?
C239 H107 0.9800 . ?
C239 H108 0.9800 . ?
C240 H109 0.9800 . ?
C240 H110 0.9800 . ?
C240 H111 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 Mo1 O3 103.4(14) 4_665 . ?
O3 Mo1 S2 85.2(6) 4_665 . ?
O3 Mo1 S2 103.6(5) . . ?
O3 Mo1 S2 103.6(5) 4_665 4_665 ?
O3 Mo1 S2 85.2(6) . 4_665 ?
S2 Mo1 S2 165.9(3) . 4_665 ?
O3 Mo1 S1 161.7(7) 4_665 . ?
O3 Mo1 S1 88.8(7) . . ?
S2 Mo1 S1 78.7(2) . . ?
S2 Mo1 S1 90.7(2) 4_665 . ?
O3 Mo1 S1 88.8(7) 4_665 4_665 ?
O3 Mo1 S1 161.7(7) . 4_665 ?
S2 Mo1 S1 90.7(2) . 4_665 ?
S2 Mo1 S1 78.7(2) 4_665 4_665 ?
S1 Mo1 S1 82.9(5) . 4_665 ?
C11 S1 Mo1 107.4(6) . . ?
C12 S2 Mo1 111.5(5) . . ?
C17 N1 C16 125(2) . . ?
C17 N1 H1 117.3 . . ?
C16 N1 H1 117.3 . . ?
C27 N2 C13 125.6(15) . . ?
C27 N2 H2 117.2 . . ?
C13 N2 H2 117.2 . . ?
C33 N3 C35 109.9(16) . . ?
C33 N3 C37 110.6(16) . . ?
C35 N3 C37 108.4(16) . . ?
C33 N3 C31 108.9(16) . . ?
C35 N3 C31 110.2(16) . . ?
C37 N3 C31 108.8(16) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 S1 119.3(9) . . ?
C16 C11 S1 120.3(9) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 S2 121.5(8) . . ?
C13 C12 S2 118.3(8) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 N2 117.8(11) . . ?
C14 C13 N2 122.2(11) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H3 120.0 . . ?
C13 C14 H3 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H4 120.0 . . ?
C16 C15 H4 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 N1 122.5(13) . . ?
C11 C16 N1 117.5(13) . . ?
O1 C17 N1 122(3) . . ?
O1 C17 C18 120(3) . . ?
N1 C17 C18 112(3) . . ?
C131 C18 C111 110.8(18) . . ?
C131 C18 C17 102(2) . . ?
C111 C18 C17 118(2) . . ?
C131 C18 C121 113.2(18) . . ?
C111 C18 C121 108.5(16) . . ?
C17 C18 C121 104(2) . . ?
O2 C27 N2 125.0(18) . . ?
O2 C27 C28 120.6(18) . . ?
N2 C27 C28 114.2(15) . . ?
C211 C28 C221 111.6(12) . . ?
C211 C28 C231 111.8(12) . . ?
C221 C28 C231 109.9(12) . . ?
C211 C28 C27 112.3(13) . . ?
C221 C28 C27 108.1(13) . . ?
C231 C28 C27 102.7(12) . . ?
N3 C31 C32 112(3) . . ?
N3 C31 H14 109.2 . . ?
C32 C31 H14 109.2 . . ?
N3 C31 H15 109.2 . . ?
C32 C31 H15 109.2 . . ?
H14 C31 H15 107.9 . . ?
C31 C32 H16 109.5 . . ?
C31 C32 H17 109.5 . . ?
H16 C32 H17 109.5 . . ?
C31 C32 H18 109.5 . . ?
H16 C32 H18 109.5 . . ?
H17 C32 H18 109.5 . . ?
N3 C33 C34 121(3) . . ?
N3 C33 H19 107.2 . . ?
C34 C33 H19 107.2 . . ?
N3 C33 H20 107.2 . . ?
C34 C33 H20 107.2 . . ?
H19 C33 H20 106.8 . . ?
C33 C34 H21 109.5 . . ?
C33 C34 H22 109.5 . . ?
H21 C34 H22 109.5 . . ?
C33 C34 H23 109.5 . . ?
H21 C34 H23 109.5 . . ?
H22 C34 H23 109.5 . . ?
N3 C35 C36 115(3) . . ?
N3 C35 H24 108.6 . . ?
C36 C35 H24 108.6 . . ?
N3 C35 H25 108.6 . . ?
C36 C35 H25 108.6 . . ?
H24 C35 H25 107.6 . . ?
C35 C36 H26 109.5 . . ?
C35 C36 H27 109.5 . . ?
H26 C36 H27 109.5 . . ?
C35 C36 H28 109.5 . . ?
H26 C36 H28 109.5 . . ?
H27 C36 H28 109.5 . . ?
C38 C37 N3 138(4) . . ?
C38 C37 H29 102.6 . . ?
N3 C37 H29 102.6 . . ?
C38 C37 H30 102.6 . . ?
N3 C37 H30 102.6 . . ?
H29 C37 H30 104.9 . . ?
C37 C38 H31 109.5 . . ?
C37 C38 H32 109.5 . . ?
H31 C38 H32 109.5 . . ?
C37 C38 H33 109.5 . . ?
H31 C38 H33 109.5 . . ?
H32 C38 H33 109.5 . . ?
N4 C41 C42 180.00(2) . . ?
C41 C42 H5 109.5 . . ?
C41 C42 H6 109.5 . . ?
H5 C42 H6 109.5 . . ?
C41 C42 H7 109.5 . . ?
H5 C42 H7 109.5 . . ?
H6 C42 H7 109.5 . . ?
N5 C51 C52 149(6) . . ?
C51 C52 H8 109.5 . . ?
C51 C52 H9 109.5 . . ?
H8 C52 H9 109.5 . . ?
C51 C52 H10 109.5 . . ?
H8 C52 H10 109.5 . . ?
H9 C52 H10 109.5 . . ?
N6 C61 C62 155(7) . . ?
C61 C62 H11 109.5 . . ?
C61 C62 H12 109.5 . . ?
H11 C62 H12 109.5 . . ?
C61 C62 H13 109.5 . . ?
H11 C62 H13 109.5 . . ?
H12 C62 H13 109.5 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 C18 116.8(14) . . ?
C116 C111 C18 123.2(14) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H34 120.0 . . ?
C111 C112 H34 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H35 120.0 . . ?
C112 C113 H35 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 C117 116.6(17) . . ?
C113 C114 C117 122.9(17) . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H36 120.0 . . ?
C116 C115 H36 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H37 120.0 . . ?
C111 C116 H37 120.0 . . ?
C114 C117 C118 112(3) . . ?
C114 C117 C120 114(2) . . ?
C118 C117 C120 110(2) . . ?
C114 C117 C119 108(3) . . ?
C118 C117 C119 106(2) . . ?
C120 C117 C119 107(2) . . ?
C117 C118 H38 109.5 . . ?
C117 C118 H39 109.5 . . ?
H38 C118 H39 109.5 . . ?
C117 C118 H40 109.5 . . ?
H38 C118 H40 109.5 . . ?
H39 C118 H40 109.5 . . ?
C117 C119 H44 109.5 . . ?
C117 C119 H45 109.5 . . ?
H44 C119 H45 109.5 . . ?
C117 C119 H46 109.5 . . ?
H44 C119 H46 109.5 . . ?
H45 C119 H46 109.5 . . ?
C117 C120 H41 109.5 . . ?
C117 C120 H42 109.5 . . ?
H41 C120 H42 109.5 . . ?
C117 C120 H43 109.5 . . ?
H41 C120 H43 109.5 . . ?
H42 C120 H43 109.5 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 C18 122.4(14) . . ?
C126 C121 C18 117.1(14) . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H47 120.0 . . ?
C121 C122 H47 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H48 120.0 . . ?
C122 C123 H48 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 C127 113.9(16) . . ?
C125 C124 C127 125.3(16) . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H49 120.0 . . ?
C126 C125 H49 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H50 120.0 . . ?
C121 C126 H50 120.0 . . ?
C129 C127 C130 112(2) . . ?
C129 C127 C124 115(2) . . ?
C130 C127 C124 108(3) . . ?
C129 C127 C128 103.0(18) . . ?
C130 C127 C128 102.1(19) . . ?
C124 C127 C128 116(2) . . ?
C127 C128 H51 109.5 . . ?
C127 C128 H52 109.5 . . ?
H51 C128 H52 109.5 . . ?
C127 C128 H53 109.5 . . ?
H51 C128 H53 109.5 . . ?
H52 C128 H53 109.5 . . ?
C127 C129 H54 109.5 . . ?
C127 C129 H55 109.5 . . ?
H54 C129 H55 109.5 . . ?
C127 C129 H56 109.5 . . ?
H54 C129 H56 109.5 . . ?
H55 C129 H56 109.5 . . ?
C127 C130 H57 109.5 . . ?
C127 C130 H58 109.5 . . ?
H57 C130 H58 109.5 . . ?
C127 C130 H59 109.5 . . ?
H57 C130 H59 109.5 . . ?
H58 C130 H59 109.5 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 C18 120.1(17) . . ?
C136 C131 C18 119.9(17) . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H60 120.0 . . ?
C133 C132 H60 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H61 120.0 . . ?
C132 C133 H61 120.0 . . ?
C133 C134 C135 120.0 . . ?
C133 C134 C137 118.4(19) . . ?
C135 C134 C137 121.3(19) . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H62 120.0 . . ?
C134 C135 H62 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H63 120.0 . . ?
C131 C136 H63 120.0 . . ?
C140 C137 C139 100(2) . . ?
C140 C137 C134 123(3) . . ?
C139 C137 C134 116(3) . . ?
C140 C137 C138 99(2) . . ?
C139 C137 C138 101.0(18) . . ?
C134 C137 C138 114(2) . . ?
C137 C138 H64 109.5 . . ?
C137 C138 H65 109.5 . . ?
H64 C138 H65 109.5 . . ?
C137 C138 H66 109.5 . . ?
H64 C138 H66 109.5 . . ?
H65 C138 H66 109.5 . . ?
C137 C139 H67 109.5 . . ?
C137 C139 H68 109.5 . . ?
H67 C139 H68 109.5 . . ?
C137 C139 H69 109.5 . . ?
H67 C139 H69 109.5 . . ?
H68 C139 H69 109.5 . . ?
C137 C140 H70 109.5 . . ?
C137 C140 H71 109.5 . . ?
H70 C140 H71 109.5 . . ?
C137 C140 H72 109.5 . . ?
H70 C140 H72 109.5 . . ?
H71 C140 H72 109.5 . . ?
C212 C211 C216 120.0 . . ?
C212 C211 C28 119.8(9) . . ?
C216 C211 C28 120.1(9) . . ?
C211 C212 C213 120.0 . . ?
C211 C212 H73 120.0 . . ?
C213 C212 H73 120.0 . . ?
C214 C213 C212 120.0 . . ?
C214 C213 H74 120.0 . . ?
C212 C213 H74 120.0 . . ?
C213 C214 C215 120.0 . . ?
C213 C214 C217 123.0(11) . . ?
C215 C214 C217 117.0(11) . . ?
C214 C215 C216 120.0 . . ?
C214 C215 H75 120.0 . . ?
C216 C215 H75 120.0 . . ?
C215 C216 C211 120.0 . . ?
C215 C216 H76 120.0 . . ?
C211 C216 H76 120.0 . . ?
C218 C217 C220 107.6(18) . . ?
C218 C217 C219 105.2(17) . . ?
C220 C217 C219 106.7(18) . . ?
C218 C217 C214 114.8(19) . . ?
C220 C217 C214 105(2) . . ?
C219 C217 C214 117(2) . . ?
C217 C218 H77 109.5 . . ?
C217 C218 H78 109.5 . . ?
H77 C218 H78 109.5 . . ?
C217 C218 H79 109.5 . . ?
H77 C218 H79 109.5 . . ?
H78 C218 H79 109.5 . . ?
C217 C219 H80 109.5 . . ?
C217 C219 H81 109.5 . . ?
H80 C219 H81 109.5 . . ?
C217 C219 H82 109.5 . . ?
H80 C219 H82 109.5 . . ?
H81 C219 H82 109.5 . . ?
C217 C220 H83 109.5 . . ?
C217 C220 H84 109.5 . . ?
H83 C220 H84 109.5 . . ?
C217 C220 H85 109.5 . . ?
H83 C220 H85 109.5 . . ?
H84 C220 H85 109.5 . . ?
C222 C221 C226 120.0 . . ?
C222 C221 C28 118.9(10) . . ?
C226 C221 C28 120.9(10) . . ?
C223 C222 C221 120.0 . . ?
C223 C222 H86 120.0 . . ?
C221 C222 H86 120.0 . . ?
C224 C223 C222 120.0 . . ?
C224 C223 H87 120.0 . . ?
C222 C223 H87 120.0 . . ?
C225 C224 C223 120.0 . . ?
C225 C224 C227 116.5(13) . . ?
C223 C224 C227 123.4(13) . . ?
C224 C225 C226 120.0 . . ?
C224 C225 H88 120.0 . . ?
C226 C225 H88 120.0 . . ?
C225 C226 C221 120.0 . . ?
C225 C226 H89 120.0 . . ?
C221 C226 H89 120.0 . . ?
C229 C227 C228 107.6(17) . . ?
C229 C227 C224 108(2) . . ?
C228 C227 C224 110.8(18) . . ?
C229 C227 C230 107.7(17) . . ?
C228 C227 C230 106.5(16) . . ?
C224 C227 C230 115.8(19) . . ?
C227 C228 H90 109.5 . . ?
C227 C228 H91 109.5 . . ?
H90 C228 H91 109.5 . . ?
C227 C228 H92 109.5 . . ?
H90 C228 H92 109.5 . . ?
H91 C228 H92 109.5 . . ?
C227 C229 H93 109.5 . . ?
C227 C229 H94 109.5 . . ?
H93 C229 H94 109.5 . . ?
C227 C229 H95 109.5 . . ?
H93 C229 H95 109.5 . . ?
H94 C229 H95 109.5 . . ?
C227 C230 H96 109.5 . . ?
C227 C230 H97 109.5 . . ?
H96 C230 H97 109.5 . . ?
C227 C230 H98 109.5 . . ?
H96 C230 H98 109.5 . . ?
H97 C230 H98 109.5 . . ?
C232 C231 C236 120.0 . . ?
C232 C231 C28 119.1(10) . . ?
C236 C231 C28 120.5(10) . . ?
C231 C232 C233 120.0 . . ?
C231 C232 H99 120.0 . . ?
C233 C232 H99 120.0 . . ?
C234 C233 C232 120.0 . . ?
C234 C233 H100 120.0 . . ?
C232 C233 H100 120.0 . . ?
C233 C234 C235 120.0 . . ?
C233 C234 C237 117.9(16) . . ?
C235 C234 C237 122.1(16) . . ?
C236 C235 C234 120.0 . . ?
C236 C235 H101 120.0 . . ?
C234 C235 H101 120.0 . . ?
C235 C236 C231 120.0 . . ?
C235 C236 H102 120.0 . . ?
C231 C236 H102 120.0 . . ?
C238 C237 C240 108(2) . . ?
C238 C237 C239 107(2) . . ?
C240 C237 C239 104(2) . . ?
C238 C237 C234 115(3) . . ?
C240 C237 C234 110(2) . . ?
C239 C237 C234 112(3) . . ?
C237 C238 H103 109.5 . . ?
C237 C238 H104 109.5 . . ?
H103 C238 H104 109.5 . . ?
C237 C238 H105 109.5 . . ?
H103 C238 H105 109.5 . . ?
H104 C238 H105 109.5 . . ?
C237 C239 H106 109.5 . . ?
C237 C239 H107 109.5 . . ?
H106 C239 H107 109.5 . . ?
C237 C239 H108 109.5 . . ?
H106 C239 H108 109.5 . . ?
H107 C239 H108 109.5 . . ?
C237 C240 H109 109.5 . . ?
C237 C240 H110 109.5 . . ?
H109 C240 H110 109.5 . . ?
C237 C240 H111 109.5 . . ?
H109 C240 H111 109.5 . . ?
H110 C240 H111 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 -2.9(11) . . . . ?
Mo1 S1 C11 C16 -175.7(7) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
S1 C11 C12 C13 -172.8(13) . . . . ?
C16 C11 C12 S2 -175.0(13) . . . . ?
S1 C11 C12 S2 12.2(13) . . . . ?
Mo1 S2 C12 C11 -15.5(11) . . . . ?
Mo1 S2 C12 C13 169.3(7) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
S2 C12 C13 C14 175.2(12) . . . . ?
C11 C12 C13 N2 -179.7(15) . . . . ?
S2 C12 C13 N2 -4.5(14) . . . . ?
C27 N2 C13 C12 -138.4(15) . . . . ?
C27 N2 C13 C14 42(2) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
N2 C13 C14 C15 179.7(15) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C14 C15 C16 N1 179.5(19) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
S1 C11 C16 C15 172.7(13) . . . . ?
C12 C11 C16 N1 -179.6(18) . . . . ?
S1 C11 C16 N1 -6.9(17) . . . . ?
C17 N1 C16 C15 -18(3) . . . . ?
C17 N1 C16 C11 162(3) . . . . ?
C16 N1 C17 O1 25(5) . . . . ?
C16 N1 C17 C18 177(2) . . . . ?
O1 C17 C18 C131 -79(4) . . . . ?
N1 C17 C18 C131 129(3) . . . . ?
O1 C17 C18 C111 159(3) . . . . ?
N1 C17 C18 C111 7(4) . . . . ?
O1 C17 C18 C121 39(4) . . . . ?
N1 C17 C18 C121 -113(3) . . . . ?
C13 N2 C27 O2 -2(3) . . . . ?
C13 N2 C27 C28 174.0(13) . . . . ?
O2 C27 C28 C211 -179.1(17) . . . . ?
N2 C27 C28 C211 5.0(19) . . . . ?
O2 C27 C28 C221 -55(2) . . . . ?
N2 C27 C28 C221 128.6(14) . . . . ?
O2 C27 C28 C231 61(2) . . . . ?
N2 C27 C28 C231 -115.3(15) . . . . ?
C33 N3 C31 C32 167(4) . . . . ?
C35 N3 C31 C32 46(5) . . . . ?
C37 N3 C31 C32 -72(5) . . . . ?
C35 N3 C33 C34 -74(5) . . . . ?
C37 N3 C33 C34 46(5) . . . . ?
C31 N3 C33 C34 166(4) . . . . ?
C33 N3 C35 C36 -65(4) . . . . ?
C37 N3 C35 C36 174(4) . . . . ?
C31 N3 C35 C36 55(4) . . . . ?
C33 N3 C37 C38 76(6) . . . . ?
C35 N3 C37 C38 -164(5) . . . . ?
C31 N3 C37 C38 -44(6) . . . . ?
C131 C18 C111 C112 -59(2) . . . . ?
C17 C18 C111 C112 58(3) . . . . ?
C121 C18 C111 C112 176.3(13) . . . . ?
C131 C18 C111 C116 122.0(16) . . . . ?
C17 C18 C111 C116 -121(2) . . . . ?
C121 C18 C111 C116 -3(2) . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C18 C111 C112 C113 -179.2(17) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C112 C113 C114 C117 171(2) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C117 C114 C115 C116 -172(2) . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C18 C111 C116 C115 179.1(18) . . . . ?
C115 C114 C117 C118 -173.8(18) . . . . ?
C113 C114 C117 C118 15(3) . . . . ?
C115 C114 C117 C120 -49(3) . . . . ?
C113 C114 C117 C120 139.9(19) . . . . ?
C115 C114 C117 C119 70(2) . . . . ?
C113 C114 C117 C119 -102(2) . . . . ?
C131 C18 C121 C122 167.6(15) . . . . ?
C111 C18 C121 C122 -69(2) . . . . ?
C17 C18 C121 C122 58(2) . . . . ?
C131 C18 C121 C126 -21(2) . . . . ?
C111 C18 C121 C126 102.4(16) . . . . ?
C17 C18 C121 C126 -131.2(19) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C18 C121 C122 C123 171.1(19) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C122 C123 C124 C127 170.5(19) . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C127 C124 C125 C126 -169(2) . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
C18 C121 C126 C125 -171.5(18) . . . . ?
C123 C124 C127 C129 -159.4(18) . . . . ?
C125 C124 C127 C129 11(3) . . . . ?
C123 C124 C127 C130 75(2) . . . . ?
C125 C124 C127 C130 -115(2) . . . . ?
C123 C124 C127 C128 -39(2) . . . . ?
C125 C124 C127 C128 131(2) . . . . ?
C111 C18 C131 C132 -32(2) . . . . ?
C17 C18 C131 C132 -158.8(19) . . . . ?
C121 C18 C131 C132 89.7(19) . . . . ?
C111 C18 C131 C136 148.7(15) . . . . ?
C17 C18 C131 C136 22(2) . . . . ?
C121 C18 C131 C136 -89(2) . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
C18 C131 C132 C133 -179(2) . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C132 C133 C134 C137 174(2) . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C137 C134 C135 C136 -173(2) . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
C18 C131 C136 C135 179(2) . . . . ?
C133 C134 C137 C140 161(2) . . . . ?
C135 C134 C137 C140 -25(3) . . . . ?
C133 C134 C137 C139 -75(3) . . . . ?
C135 C134 C137 C139 98(3) . . . . ?
C133 C134 C137 C138 41(3) . . . . ?
C135 C134 C137 C138 -145(2) . . . . ?
C221 C28 C211 C212 124.6(11) . . . . ?
C231 C28 C211 C212 1.1(15) . . . . ?
C27 C28 C211 C212 -113.8(12) . . . . ?
C221 C28 C211 C216 -58.3(14) . . . . ?
C231 C28 C211 C216 178.2(9) . . . . ?
C27 C28 C211 C216 63.4(14) . . . . ?
C216 C211 C212 C213 0.0 . . . . ?
C28 C211 C212 C213 177.1(12) . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C212 C213 C214 C217 177.5(15) . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C217 C214 C215 C216 -177.7(14) . . . . ?
C214 C215 C216 C211 0.0 . . . . ?
C212 C211 C216 C215 0.0 . . . . ?
C28 C211 C216 C215 -177.1(12) . . . . ?
C213 C214 C217 C218 -3(2) . . . . ?
C215 C214 C217 C218 174.6(16) . . . . ?
C213 C214 C217 C220 115.1(18) . . . . ?
C215 C214 C217 C220 -67.3(19) . . . . ?
C213 C214 C217 C219 -126.7(19) . . . . ?
C215 C214 C217 C219 51(2) . . . . ?
C211 C28 C221 C222 -29.3(14) . . . . ?
C231 C28 C221 C222 95.3(11) . . . . ?
C27 C28 C221 C222 -153.4(10) . . . . ?
C211 C28 C221 C226 156.3(11) . . . . ?
C231 C28 C221 C226 -79.0(15) . . . . ?
C27 C28 C221 C226 32.3(16) . . . . ?
C226 C221 C222 C223 0.0 . . . . ?
C28 C221 C222 C223 -174.4(12) . . . . ?
C221 C222 C223 C224 0.0 . . . . ?
C222 C223 C224 C225 0.0 . . . . ?
C222 C223 C224 C227 176.3(17) . . . . ?
C223 C224 C225 C226 0.0 . . . . ?
C227 C224 C225 C226 -176.6(16) . . . . ?
C224 C225 C226 C221 0.0 . . . . ?
C222 C221 C226 C225 0.0 . . . . ?
C28 C221 C226 C225 174.3(12) . . . . ?
C225 C224 C227 C229 89.2(18) . . . . ?
C223 C224 C227 C229 -87(2) . . . . ?
C225 C224 C227 C228 -153.2(15) . . . . ?
C223 C224 C227 C228 30(2) . . . . ?
C225 C224 C227 C230 -32(2) . . . . ?
C223 C224 C227 C230 151.8(17) . . . . ?
C211 C28 C231 C232 90.1(14) . . . . ?
C221 C28 C231 C232 -34.4(16) . . . . ?
C27 C28 C231 C232 -149.3(12) . . . . ?
C211 C28 C231 C236 -82.3(14) . . . . ?
C221 C28 C231 C236 153.1(11) . . . . ?
C27 C28 C231 C236 38.3(15) . . . . ?
C236 C231 C232 C233 0.0 . . . . ?
C28 C231 C232 C233 -172.5(14) . . . . ?
C231 C232 C233 C234 0.0 . . . . ?
C232 C233 C234 C235 0.0 . . . . ?
C232 C233 C234 C237 -178.7(19) . . . . ?
C233 C234 C235 C236 0.0 . . . . ?
C237 C234 C235 C236 179(2) . . . . ?
C234 C235 C236 C231 0.0 . . . . ?
C232 C231 C236 C235 0.0 . . . . ?
C28 C231 C236 C235 172.4(14) . . . . ?
C233 C234 C237 C238 -85(2) . . . . ?
C235 C234 C237 C238 97(2) . . . . ?
C233 C234 C237 C240 38(3) . . . . ?
C235 C234 C237 C240 -140.8(19) . . . . ?
C233 C234 C237 C239 153.6(19) . . . . ?
C235 C234 C237 C239 -25(3) . . . . ?

_refine_diff_density_max         1.086
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.123

_shelxl_version_number           2014/6
# start Validation Reply Form
# Alert A
_vrf_RFACG01_2-Mo-5CH3CN         
;
PROBLEM: The value of the R factor is > 0.20
RESPONSE: The quality of the data was quite poor and many restraints and
constraints were made. The limited refinements resulted in the large R factor.
;
_vrf_RFACR01_2-Mo-5CH3CN         
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: The quality of the data was quite poor, especially at the higher 
angle. The weak and broad reflections increased the R factors. Many restraints 
and constraints were also made. The limited refinements resulted in the large 
R factor.
;
_vrf_PLAT084_2-Mo-5CH3CN         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.52 Report
RESPONSE: This is the same to the response for _vrf_RFACR01_2-Mo-5CH3CN.
Please see the response as described above.
;
# Alert B
_vrf_RINTA01_2-Mo-5CH3CN         
;
PROBLEM: The value of Rint is greater than 0.18
Rint given 0.186
Crystal system given = orthorhombic
RESPONSE: The quality of the diffractions was quite poor and the spots were
broad and some ones were split, which indicated that the crystal is not a 
single crystal. Therefore, the Rint was relatively large.
;
_vrf_PLAT019_2-Mo-5CH3CN         
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0 0.973 Report
RESPONSE: The spots were broad therefore overlapped at the higher angle. 
Initial setting indicated a satisfied completeness but the final data set 
showed the value. Because the reflections at the higher angle were weak or 
disappeared, the higher can be cut off, which should result in a satisfied 
completeness.
;
_vrf_PLAT020_2-Mo-5CH3CN         
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.186 Report
RESPONSE: The quality of the diffractions was quite poor and the spots were
broad and some ones were split, which indicated that the crystal is not a 
single crystal. Therefore, the Rint was relatively large.
;
_vrf_PLAT082_2-Mo-5CH3CN         
;
PROBLEM:  High R1 Value .................................. 0.20 Report
RESPONSE: This is the same to the response for _vrf_RFACR01_2-Mo-5CH3CN.
Please see the response as described above.
;
_vrf_PLAT342_2-Mo-5CH3CN         
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0328 Ang.
RESPONSE: Poor quality of the reflections resulted in large R values and the 
low precision. 
;
_vrf_PLAT601_2-Mo-5CH3CN         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 106 Ang3
RESPONSE: The differential Fourier map did not show any significant structure,
 therefore any atom could not be placed. One possibility was that poor quality
resulted in incorrect positions of some atoms giving unreal void because 
isomorphous W derivative did not show voids.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Efflorescent'
_database_code_depnum_ccdc_archive 'CCDC 998965'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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data_1-Mo-toluene-5(CH3CN)
_audit_creation_date             2014-08-06
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
;
(NEt4)2[MoO{S2C6H2[NHCOC(C6H4-t-Bu)3]2}2]-toluene-5(CH3CN)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C173 H227 Mo N11 O5 S4'
_chemical_formula_sum            'C173 H227 Mo N11 O5 S4'
_chemical_formula_weight         2764.82

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                   39.1189(16)
_cell_length_b                   23.7467(11)
_cell_length_c                   20.0641(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.993(8)
_cell_angle_gamma                90
_cell_volume                     17726.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    200
_cell_measurement_reflns_used    35049
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_F_000             5952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9663
_exptl_absorpt_correction_T_max  0.9696
_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            67945
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             15566
_reflns_number_gt                9361
_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    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_refine_special_details          
;
The symmetry of the arrangement of ligands is C2/c but the true space group of 
molecules is probably a lower one. Because the statistics of the reflections 
indicated C2/c symmetry, the structure could not be solved in a lower symmetry.
The MoOS4 moiety was found as a disordered structure. Two parts were assumed 
and refined. The ratio was converged to 0.74:0.26. Two NEt4 groups were found
on up and down sides of the MoOS4 moiety. If the NEt4 group near to MoO moiety 
is present in a full occupancy, NEt4 group should be contact with the 
neighboring one in the adjacent cell. Therefore, the occupancy was fixed to 0.5.
 The other NEt4 group on the down side must be 0.5 or less multiplicity. 
On the down side, disordered crystal solvents, toluene and acetonitrile, were 
found. However, any solvent could not be found on the upper side. The NEt4 group
 on the down side was close to the minor Mo1B-O3B and unusually large thermal 
factor of N4 was found in the refinement. This NEt4 group (N4, C41-C48) was 
treated as the major part of the disordered cation and the minor part was 
assumed to be overlapped to the other NEt4 group (N3, C31-C38). In this model, 
for the minor NEt4 group close to Mo1B-O3B could not be determined. The 
positions of NEt4 groups and the solvents must be different for the major and 
minor MoOS4 moieties but the minor positions could not be determined because 
of the low occupancy. Two NEt4+ cations were found in the differential Fourier 
map but highly disordered. Therefore, the cations were refined as a restrained 
models using DFIX (for C-C, N-C-CH3), SADI (for noncontact C-C such as 
C31...C33), and SIMU (C31-C38, C41-C48). Two acetonile molecules, C62-C61-N6, 
C72-C71-N7, were refined as restrained models using DFIX and SIMU instructions.
 For unusually deformed thermal ellipsoids, ISOR instruction was made. The 
t-Bu group connected to C234 was separated two parts, C237-C240 and C247-C250, 
assuming C248 and C249 are identical C238 and C239, respectively. DELU 
instruction was used for all atoms to restrain anisotropic thermal factors of 
the neighboring atoms. The structure was solved unsatisfactorily but gave the 
information about the packing of the molecules and solvents.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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         15566
_refine_ls_number_parameters     1037
_refine_ls_number_restraints     699
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.1148
_refine_ls_wR_factor_ref         0.3668
_refine_ls_wR_factor_gt          0.3344
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_restrained_S_all      1.280
_refine_ls_shift/su_max          0.004
_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 0.5000 0.76815(4) 0.2500 0.0663(4) Uani 0.770(2) 2 d S TU P A 1
Mo1B Mo 0.5000 0.67814(15) 0.2500 0.0750(12) Uani 0.230(2) 2 d S TU P A 2
S1 S 0.45370(16) 0.73543(18) 0.2965(3) 0.0782(12) Uani 0.770(2) 1 d . U P A 1
S2 S 0.53909(16) 0.73862(17) 0.3605(3) 0.0787(12) Uani 0.770(2) 1 d . U P A 1
S1B S 0.4553(6) 0.7130(8) 0.2951(12) 0.095(4) Uani 0.230(2) 1 d . U P A 2
S2B S 0.5384(6) 0.7139(7) 0.3592(10) 0.092(4) Uani 0.230(2) 1 d . U P A 2
O1 O 0.40135(10) 0.6640(2) 0.4759(3) 0.1069(15) Uani 1 1 d . U . . .
O2 O 0.57589(9) 0.7132(2) 0.62802(19) 0.0892(12) Uani 1 1 d . U . . .
O3 O 0.5000 0.8324(4) 0.2500 0.0848(18) Uani 0.770(2) 2 d S TU P A 1
O3B O 0.5000 0.6112(15) 0.2500 0.091(6) Uani 0.230(2) 2 d S TU P A 2
N1 N 0.41537(10) 0.72462(19) 0.4034(2) 0.0689(12) Uani 1 1 d . U . . .
H1 H 0.4065 0.7439 0.3645 0.083 Uiso 1 1 calc R U . . .
N2 N 0.56592(10) 0.7327(2) 0.5132(2) 0.0726(12) Uani 1 1 d . U . . .
H2 H 0.5768 0.7411 0.4822 0.087 Uiso 1 1 calc R U . . .
N3 N 0.5048(4) 0.9318(7) 0.3944(9) 0.223(7) Uani 0.5 1 d D U P . .
N4 N 0.4857(7) 0.5530(9) 0.3835(13) 0.291(12) Uani 0.3852(10) 1 d D U P A 1
N5 N 0.3906(4) 0.7173(6) 0.6855(7) 0.225(5) Uani 1 1 d . U . . .
N6 N 0.4640(10) 0.8758(18) 0.589(2) 0.79(3) Uani 1 1 d D U . . .
N7 N 0.5923(19) 0.473(2) 0.475(3) 0.44(2) Uani 0.5 1 d D U P B 1
C11 C 0.47494(13) 0.7267(2) 0.3878(2) 0.0682(14) Uani 1 1 d . U . . .
C12 C 0.51213(13) 0.7291(2) 0.4153(2) 0.0684(14) Uani 1 1 d . U . . .
C13 C 0.52805(13) 0.7269(3) 0.4873(3) 0.0750(15) Uani 1 1 d . U . . .
C14 C 0.50628(17) 0.7223(5) 0.5309(3) 0.142(4) Uani 1 1 d . U . . .
H3 H 0.5169 0.7214 0.5803 0.171 Uiso 1 1 calc R U . . .
C15 C 0.47003(16) 0.7192(4) 0.5025(3) 0.123(3) Uani 1 1 d . U . . .
H4 H 0.4556 0.7152 0.5325 0.148 Uiso 1 1 calc R U . . .
C16 C 0.45404(13) 0.7217(3) 0.4322(3) 0.0740(15) Uani 1 1 d . U . . .
C17 C 0.39217(13) 0.7007(3) 0.4308(3) 0.0683(13) Uani 1 1 d . U . . .
C18 C 0.35264(12) 0.7211(2) 0.4036(2) 0.0572(11) Uani 1 1 d . U . . .
C27 C 0.58722(13) 0.7267(2) 0.5804(3) 0.0679(13) Uani 1 1 d . U . . .
C28 C 0.62804(12) 0.7407(2) 0.5955(2) 0.0608(11) Uani 1 1 d . U . . .
C31 C 0.5360(7) 0.9286(12) 0.3621(16) 0.309(13) Uani 0.5 1 d D U P . .
H5 H 0.5265 0.9245 0.3105 0.371 Uiso 0.5 1 calc R U P . .
H6 H 0.5509 0.9631 0.3731 0.371 Uiso 0.5 1 calc R U P . .
C32 C 0.5582(7) 0.8773(15) 0.3946(15) 0.318(16) Uani 0.5 1 d D U P . .
H7 H 0.5784 0.8733 0.3758 0.381 Uiso 0.5 1 calc R U P . .
H8 H 0.5673 0.8819 0.4455 0.381 Uiso 0.5 1 calc R U P . .
H9 H 0.5430 0.8435 0.3833 0.381 Uiso 0.5 1 calc R U P . .
C33 C 0.4874(6) 0.8742(8) 0.3871(14) 0.239(10) Uani 0.5 1 d D U P . .
H10 H 0.4892 0.8567 0.3436 0.287 Uiso 0.5 1 calc R U P . .
H11 H 0.5015 0.8506 0.4268 0.287 Uiso 0.5 1 calc R U P . .
C34 C 0.4505(6) 0.8721(8) 0.3852(13) 0.174(7) Uani 0.5 1 d D U P . .
H12 H 0.4423 0.8329 0.3804 0.209 Uiso 0.5 1 calc R U P . .
H13 H 0.4482 0.8880 0.4287 0.209 Uiso 0.5 1 calc R U P . .
H14 H 0.4359 0.8941 0.3452 0.209 Uiso 0.5 1 calc R U P . .
C35 C 0.4789(6) 0.9762(9) 0.3584(11) 0.242(10) Uani 0.5 1 d D U P . .
H15 H 0.4918 1.0126 0.3628 0.291 Uiso 0.5 1 calc R U P . .
H16 H 0.4603 0.9801 0.3822 0.291 Uiso 0.5 1 calc R U P . .
C36 C 0.4606(9) 0.9638(14) 0.2812(12) 0.275(14) Uani 0.5 1 d D U P . .
H17 H 0.4439 0.9944 0.2603 0.330 Uiso 0.5 1 calc R U P . .
H18 H 0.4789 0.9608 0.2571 0.330 Uiso 0.5 1 calc R U P . .
H19 H 0.4474 0.9283 0.2765 0.330 Uiso 0.5 1 calc R U P . .
C37 C 0.5215(7) 0.9454(9) 0.4723(10) 0.248(10) Uani 0.5 1 d D U P . .
H20 H 0.5384 0.9773 0.4767 0.298 Uiso 0.5 1 calc R U P . .
H21 H 0.5022 0.9579 0.4911 0.298 Uiso 0.5 1 calc R U P . .
C38 C 0.5417(5) 0.8970(9) 0.5174(11) 0.216(10) Uani 0.5 1 d D U P . .
H22 H 0.5514 0.9096 0.5661 0.260 Uiso 0.5 1 calc R U P . .
H23 H 0.5252 0.8654 0.5147 0.260 Uiso 0.5 1 calc R U P . .
H24 H 0.5615 0.8849 0.5003 0.260 Uiso 0.5 1 calc R U P . .
C41 C 0.4873(11) 0.5987(8) 0.3355(16) 0.291(15) Uani 0.3852(10) 1 d D U P A 1
H25 H 0.5064 0.6250 0.3614 0.349 Uiso 0.3852(10) 1 calc R U P A 1
H26 H 0.4643 0.6195 0.3241 0.349 Uiso 0.3852(10) 1 calc R U P A 1
C42 C 0.494(2) 0.5845(15) 0.267(3) 0.278(18) Uani 0.3852(10) 1 d D U P A 1
H27 H 0.4943 0.6193 0.2411 0.334 Uiso 0.3852(10) 1 calc R U P A 1
H28 H 0.5172 0.5653 0.2769 0.334 Uiso 0.3852(10) 1 calc R U P A 1
H29 H 0.4748 0.5598 0.2394 0.334 Uiso 0.3852(10) 1 calc R U P A 1
C43 C 0.4480(7) 0.5295(13) 0.365(2) 0.345(16) Uani 0.3852(10) 1 d D U P A 1
H30 H 0.4437 0.5044 0.3239 0.414 Uiso 0.3852(10) 1 calc R U P A 1
H31 H 0.4458 0.5066 0.4048 0.414 Uiso 0.3852(10) 1 calc R U P A 1
C44 C 0.4199(8) 0.5751(18) 0.349(3) 0.293(17) Uani 0.3852(10) 1 d D U P A 1
H32 H 0.3960 0.5580 0.3375 0.351 Uiso 0.3852(10) 1 calc R U P A 1
H33 H 0.4238 0.5996 0.3901 0.351 Uiso 0.3852(10) 1 calc R U P A 1
H34 H 0.4217 0.5974 0.3092 0.351 Uiso 0.3852(10) 1 calc R U P A 1
C45 C 0.5102(9) 0.5049(11) 0.3786(18) 0.279(14) Uani 0.3852(10) 1 d D U P A 1
H35 H 0.5338 0.5089 0.4152 0.335 Uiso 0.3852(10) 1 calc R U P A 1
H36 H 0.5142 0.5052 0.3322 0.335 Uiso 0.3852(10) 1 calc R U P A 1
C46 C 0.4920(13) 0.4484(11) 0.389(3) 0.307(19) Uani 0.3852(10) 1 d D U P A 1
H37 H 0.5075 0.4168 0.3861 0.369 Uiso 0.3852(10) 1 calc R U P A 1
H38 H 0.4883 0.4485 0.4352 0.369 Uiso 0.3852(10) 1 calc R U P A 1
H39 H 0.4688 0.4447 0.3525 0.369 Uiso 0.3852(10) 1 calc R U P A 1
C47 C 0.4960(9) 0.5731(15) 0.4575(14) 0.276(14) Uani 0.3852(10) 1 d D U P A 1
H40 H 0.4908 0.5430 0.4870 0.331 Uiso 0.3852(10) 1 calc R U P A 1
H41 H 0.4811 0.6062 0.4601 0.331 Uiso 0.3852(10) 1 calc R U P A 1
C48 C 0.5354(9) 0.5894(8) 0.4869(16) 0.237(13) Uani 0.3852(10) 1 d D U P A 1
H42 H 0.5404 0.6021 0.5354 0.285 Uiso 0.3852(10) 1 calc R U P A 1
H43 H 0.5504 0.5566 0.4857 0.285 Uiso 0.3852(10) 1 calc R U P A 1
H44 H 0.5407 0.6198 0.4587 0.285 Uiso 0.3852(10) 1 calc R U P A 1
C51 C 0.4125(7) 0.7459(11) 0.6648(13) 0.272(9) Uani 1 1 d . U . . .
C52 C 0.4325(5) 0.7814(9) 0.6484(9) 0.292(10) Uani 1 1 d . U . . .
H45 H 0.4473 0.7624 0.6239 0.351 Uiso 1 1 calc R U . . .
H46 H 0.4176 0.8101 0.6176 0.351 Uiso 1 1 calc R U . . .
H47 H 0.4480 0.7995 0.6909 0.351 Uiso 1 1 calc R U . . .
C61 C 0.4914(9) 0.8755(19) 0.635(3) 0.78(2) Uani 1 1 d D U . . .
C62 C 0.5250(13) 0.850(3) 0.6824(16) 0.73(3) Uani 1 1 d D U . . .
H48 H 0.5386 0.8789 0.7150 0.876 Uiso 1 1 calc R U . . .
H49 H 0.5189 0.8192 0.7089 0.876 Uiso 1 1 calc R U . . .
H50 H 0.5397 0.8357 0.6545 0.876 Uiso 1 1 calc R U . . .
C71 C 0.589(3) 0.453(4) 0.420(3) 0.43(2) Uani 0.5 1 d D U P B 1
C72 C 0.5842(17) 0.429(2) 0.350(3) 0.41(2) Uani 0.5 1 d D U P B 1
H51 H 0.5761 0.4582 0.3147 0.491 Uiso 0.5 1 calc R U P B 1
H52 H 0.5663 0.3986 0.3412 0.491 Uiso 0.5 1 calc R U P B 1
H53 H 0.6072 0.4134 0.3488 0.491 Uiso 0.5 1 calc R U P B 1
C111 C 0.33355(12) 0.6973(2) 0.3305(2) 0.0565(11) Uani 1 1 d . U . . .
C112 C 0.35127(13) 0.6761(2) 0.2852(2) 0.0665(13) Uani 1 1 d . U . . .
H54 H 0.3768 0.6754 0.2993 0.080 Uiso 1 1 calc R U . . .
C113 C 0.33134(14) 0.6560(2) 0.2188(3) 0.0699(14) Uani 1 1 d . U . . .
H55 H 0.3440 0.6405 0.1897 0.084 Uiso 1 1 calc R U . . .
C114 C 0.29485(14) 0.6574(2) 0.1939(3) 0.0662(12) Uani 1 1 d . U . . .
C115 C 0.27724(13) 0.6785(2) 0.2392(3) 0.0699(13) Uani 1 1 d . U . . .
H56 H 0.2517 0.6799 0.2239 0.084 Uiso 1 1 calc R U . . .
C116 C 0.29557(13) 0.6971(2) 0.3048(3) 0.0703(14) Uani 1 1 d . U . . .
H57 H 0.2824 0.7103 0.3342 0.084 Uiso 1 1 calc R U . . .
C117 C 0.27353(15) 0.6362(3) 0.1207(3) 0.0787(15) Uani 1 1 d . U . . .
C118 C 0.2537(3) 0.6860(4) 0.0779(4) 0.184(5) Uani 1 1 d . U . . .
H58 H 0.2711 0.7145 0.0740 0.221 Uiso 1 1 calc R U . . .
H59 H 0.2398 0.6731 0.0310 0.221 Uiso 1 1 calc R U . . .
H60 H 0.2374 0.7025 0.1012 0.221 Uiso 1 1 calc R U . . .
C119 C 0.2981(3) 0.6133(6) 0.0808(5) 0.194(5) Uani 1 1 d . U . . .
H61 H 0.3154 0.6425 0.0781 0.233 Uiso 1 1 calc R U . . .
H62 H 0.3111 0.5803 0.1053 0.233 Uiso 1 1 calc R U . . .
H63 H 0.2836 0.6025 0.0333 0.233 Uiso 1 1 calc R U . . .
C120 C 0.2474(2) 0.5943(4) 0.1261(4) 0.142(3) Uani 1 1 d . U . . .
H64 H 0.2599 0.5621 0.1535 0.170 Uiso 1 1 calc R U . . .
H65 H 0.2311 0.6109 0.1493 0.170 Uiso 1 1 calc R U . . .
H66 H 0.2335 0.5816 0.0790 0.170 Uiso 1 1 calc R U . . .
C121 C 0.33255(12) 0.6987(2) 0.4550(2) 0.0598(11) Uani 1 1 d . U . . .
C122 C 0.32984(15) 0.6425(2) 0.4637(3) 0.0752(14) Uani 1 1 d . U . . .
H67 H 0.3391 0.6175 0.4366 0.090 Uiso 1 1 calc R U . . .
C123 C 0.31388(15) 0.6203(2) 0.5109(3) 0.0751(14) Uani 1 1 d . U . . .
H68 H 0.3132 0.5806 0.5167 0.090 Uiso 1 1 calc R U . . .
C124 C 0.29883(14) 0.6556(2) 0.5500(3) 0.0685(13) Uani 1 1 d . U . . .
C125 C 0.30051(15) 0.7117(3) 0.5379(3) 0.0744(14) Uani 1 1 d . U . . .
H69 H 0.2899 0.7370 0.5624 0.089 Uiso 1 1 calc R U . . .
C126 C 0.31705(14) 0.7337(2) 0.4916(3) 0.0668(13) Uani 1 1 d . U . . .
H70 H 0.3176 0.7733 0.4852 0.080 Uiso 1 1 calc R U . . .
C127 C 0.28318(15) 0.6307(3) 0.6043(3) 0.0795(15) Uani 1 1 d . U . . .
C128 C 0.2588(4) 0.5847(6) 0.5765(5) 0.273(9) Uani 1 1 d . U . . .
H71 H 0.2394 0.5977 0.5357 0.327 Uiso 1 1 calc R U . . .
H72 H 0.2719 0.5540 0.5625 0.327 Uiso 1 1 calc R U . . .
H73 H 0.2487 0.5711 0.6125 0.327 Uiso 1 1 calc R U . . .
C129 C 0.3111(3) 0.6107(6) 0.6634(5) 0.210(6) Uani 1 1 d . U . . .
H74 H 0.3279 0.6414 0.6830 0.251 Uiso 1 1 calc R U . . .
H75 H 0.3007 0.5970 0.6989 0.251 Uiso 1 1 calc R U . . .
H76 H 0.3239 0.5799 0.6489 0.251 Uiso 1 1 calc R U . . .
C130 C 0.2665(3) 0.6761(4) 0.6383(6) 0.181(5) Uani 1 1 d . U . . .
H77 H 0.2464 0.6938 0.6026 0.218 Uiso 1 1 calc R U . . .
H78 H 0.2577 0.6590 0.6744 0.218 Uiso 1 1 calc R U . . .
H79 H 0.2846 0.7046 0.6598 0.218 Uiso 1 1 calc R U . . .
C131 C 0.35358(12) 0.7857(2) 0.4043(2) 0.0573(11) Uani 1 1 d . U . . .
C132 C 0.33192(13) 0.8198(2) 0.3521(2) 0.0628(12) Uani 1 1 d . U . . .
H80 H 0.3156 0.8026 0.3120 0.075 Uiso 1 1 calc R U . . .
C133 C 0.33308(15) 0.8768(2) 0.3559(3) 0.0715(13) Uani 1 1 d . U . . .
H81 H 0.3169 0.8978 0.3193 0.086 Uiso 1 1 calc R U . . .
C134 C 0.35728(14) 0.9064(2) 0.4122(3) 0.0696(13) Uani 1 1 d . U . . .
C135 C 0.37879(14) 0.8722(3) 0.4642(3) 0.0743(14) Uani 1 1 d . U . . .
H82 H 0.3952 0.8896 0.5039 0.089 Uiso 1 1 calc R U . . .
C136 C 0.37768(13) 0.8147(2) 0.4616(3) 0.0671(13) Uani 1 1 d . U . . .
H83 H 0.3934 0.7937 0.4990 0.080 Uiso 1 1 calc R U . . .
C137 C 0.35921(17) 0.9696(3) 0.4141(3) 0.0845(15) Uani 1 1 d . U . . .
C138 C 0.3244(4) 0.9936(5) 0.4165(14) 0.364(12) Uani 1 1 d . U . . .
H84 H 0.3051 0.9816 0.3748 0.437 Uiso 1 1 calc R U . . .
H85 H 0.3193 0.9800 0.4586 0.437 Uiso 1 1 calc R U . . .
H86 H 0.3259 1.0348 0.4177 0.437 Uiso 1 1 calc R U . . .
C139 C 0.3696(6) 0.9924(4) 0.3558(7) 0.305(10) Uani 1 1 d . U . . .
H87 H 0.3529 0.9788 0.3115 0.366 Uiso 1 1 calc R U . . .
H88 H 0.3689 1.0336 0.3569 0.366 Uiso 1 1 calc R U . . .
H89 H 0.3941 0.9800 0.3596 0.366 Uiso 1 1 calc R U . . .
C140 C 0.3846(5) 0.9908(4) 0.4782(6) 0.244(7) Uani 1 1 d . U . . .
H90 H 0.3783 0.9762 0.5186 0.293 Uiso 1 1 calc R U . . .
H91 H 0.4089 0.9784 0.4811 0.293 Uiso 1 1 calc R U . . .
H92 H 0.3837 1.0320 0.4784 0.293 Uiso 1 1 calc R U . . .
C211 C 0.63645(12) 0.7690(2) 0.5341(2) 0.0580(11) Uani 1 1 d . U . . .
C212 C 0.63505(14) 0.7391(2) 0.4737(3) 0.0669(13) Uani 1 1 d . U . . .
H93 H 0.6292 0.7002 0.4712 0.080 Uiso 1 1 calc R U . . .
C213 C 0.64191(14) 0.7645(2) 0.4171(3) 0.0692(13) Uani 1 1 d . U . . .
H94 H 0.6410 0.7424 0.3771 0.083 Uiso 1 1 calc R U . . .
C214 C 0.65000(13) 0.8210(2) 0.4170(2) 0.0628(12) Uani 1 1 d . U . . .
C215 C 0.65100(17) 0.8498(2) 0.4772(3) 0.0809(15) Uani 1 1 d . U . . .
H95 H 0.6563 0.8889 0.4797 0.097 Uiso 1 1 calc R U . . .
C216 C 0.64465(14) 0.8246(2) 0.5336(3) 0.0721(13) Uani 1 1 d . U . . .
H96 H 0.6460 0.8468 0.5737 0.087 Uiso 1 1 calc R U . . .
C217 C 0.65696(16) 0.8485(2) 0.3537(3) 0.0788(15) Uani 1 1 d . U . . .
C218 C 0.62565(18) 0.8371(4) 0.2890(3) 0.111(2) Uani 1 1 d . U . . .
H97 H 0.6210 0.7965 0.2847 0.134 Uiso 1 1 calc R U . . .
H98 H 0.6043 0.8567 0.2928 0.134 Uiso 1 1 calc R U . . .
H99 H 0.6314 0.8506 0.2476 0.134 Uiso 1 1 calc R U . . .
C219 C 0.6657(3) 0.9091(3) 0.3638(4) 0.141(3) Uani 1 1 d . U . . .
H100 H 0.6862 0.9142 0.4064 0.169 Uiso 1 1 calc R U . . .
H101 H 0.6720 0.9235 0.3233 0.169 Uiso 1 1 calc R U . . .
H102 H 0.6449 0.9296 0.3686 0.169 Uiso 1 1 calc R U . . .
C220 C 0.69172(15) 0.8206(3) 0.3442(3) 0.0874(17) Uani 1 1 d . U . . .
H103 H 0.6879 0.7800 0.3371 0.105 Uiso 1 1 calc R U . . .
H104 H 0.6967 0.8371 0.3034 0.105 Uiso 1 1 calc R U . . .
H105 H 0.7122 0.8274 0.3862 0.105 Uiso 1 1 calc R U . . .
C221 C 0.64830(12) 0.6831(2) 0.6121(2) 0.0585(11) Uani 1 1 d . U . . .
C222 C 0.68366(14) 0.6783(2) 0.6082(3) 0.0758(14) Uani 1 1 d . U . . .
H106 H 0.6946 0.7104 0.5952 0.091 Uiso 1 1 calc R U . . .
C223 C 0.70245(15) 0.6299(3) 0.6221(3) 0.0813(15) Uani 1 1 d . U . . .
H107 H 0.7260 0.6286 0.6180 0.098 Uiso 1 1 calc R U . . .
C224 C 0.68788(16) 0.5811(2) 0.6426(3) 0.0748(14) Uani 1 1 d . U . . .
C225 C 0.65466(16) 0.5859(3) 0.6478(3) 0.0809(15) Uani 1 1 d . U . . .
H108 H 0.6441 0.5539 0.6619 0.097 Uiso 1 1 calc R U . . .
C226 C 0.63504(15) 0.6355(3) 0.6335(3) 0.0786(14) Uani 1 1 d . U . . .
H109 H 0.6117 0.6365 0.6388 0.094 Uiso 1 1 calc R U . . .
C227 C 0.71013(19) 0.5263(3) 0.6570(3) 0.0908(17) Uani 1 1 d . U . . .
C228 C 0.74543(17) 0.5357(3) 0.7137(3) 0.0925(18) Uani 1 1 d . U . . .
H110 H 0.7584 0.5667 0.7000 0.111 Uiso 1 1 calc R U . . .
H111 H 0.7409 0.5452 0.7577 0.111 Uiso 1 1 calc R U . . .
H112 H 0.7599 0.5013 0.7201 0.111 Uiso 1 1 calc R U . . .
C229 C 0.6903(2) 0.4778(3) 0.6794(4) 0.120(2) Uani 1 1 d . U . . .
H113 H 0.6673 0.4712 0.6431 0.144 Uiso 1 1 calc R U . . .
H114 H 0.7050 0.4436 0.6860 0.144 Uiso 1 1 calc R U . . .
H115 H 0.6859 0.4875 0.7235 0.144 Uiso 1 1 calc R U . . .
C230 C 0.7179(2) 0.5095(3) 0.5893(4) 0.122(3) Uani 1 1 d . U . . .
H116 H 0.6951 0.5033 0.5521 0.146 Uiso 1 1 calc R U . . .
H117 H 0.7313 0.5397 0.5754 0.146 Uiso 1 1 calc R U . . .
H118 H 0.7321 0.4748 0.5972 0.146 Uiso 1 1 calc R U . . .
C231 C 0.63804(14) 0.7792(2) 0.6606(2) 0.0647(12) Uani 1 1 d . U . . .
C232 C 0.61508(18) 0.8210(3) 0.6665(3) 0.0884(16) Uani 1 1 d . U . . .
H119 H 0.5928 0.8251 0.6304 0.106 Uiso 1 1 calc R U . . .
C233 C 0.6229(2) 0.8571(3) 0.7225(3) 0.1007(19) Uani 1 1 d . U . . .
H120 H 0.6058 0.8848 0.7247 0.121 Uiso 1 1 calc R U . . .
C234 C 0.6552(3) 0.8539(3) 0.7756(3) 0.104(2) Uani 1 1 d . U . . .
C235 C 0.6779(2) 0.8136(3) 0.7694(3) 0.0956(18) Uani 1 1 d . U . . .
H121 H 0.7004 0.8108 0.8050 0.115 Uiso 1 1 calc R U . . .
C236 C 0.67032(16) 0.7748(3) 0.7134(3) 0.0797(15) Uani 1 1 d . U . . .
H122 H 0.6871 0.7462 0.7121 0.096 Uiso 1 1 calc R U . . .
C237 C 0.6602(3) 0.8952(4) 0.8366(4) 0.096(3) Uani 0.742(10) 1 d D U P C 1
C238 C 0.6636(2) 0.8629(3) 0.9016(3) 0.118(2) Uani 0.742(10) 1 d D U P C 1
H123 H 0.6435 0.8366 0.8934 0.142 Uiso 0.742(10) 1 calc R U P C 1
H124 H 0.6863 0.8419 0.9151 0.142 Uiso 0.742(10) 1 calc R U P C 1
H125 H 0.6634 0.8890 0.9393 0.142 Uiso 0.742(10) 1 calc R U P C 1
C239 C 0.6871(3) 0.9369(4) 0.8362(5) 0.159(4) Uani 0.742(10) 1 d D U P C 1
H126 H 0.6811 0.9544 0.7897 0.191 Uiso 0.742(10) 1 calc R U P C 1
H127 H 0.6878 0.9658 0.8714 0.191 Uiso 0.742(10) 1 calc R U P C 1
H128 H 0.7107 0.9187 0.8471 0.191 Uiso 0.742(10) 1 calc R U P C 1
C240 C 0.6284(3) 0.9374(4) 0.8305(6) 0.130(4) Uani 0.742(10) 1 d D U P C 1
H129 H 0.6068 0.9162 0.8300 0.156 Uiso 0.742(10) 1 calc R U P C 1
H130 H 0.6350 0.9631 0.8707 0.156 Uiso 0.742(10) 1 calc R U P C 1
H131 H 0.6237 0.9591 0.7871 0.156 Uiso 0.742(10) 1 calc R U P C 1
C247 C 0.6863(6) 0.8760(8) 0.8525(12) 0.120(5) Uani 0.258(10) 1 d D U P C 2
C248 C 0.6636(2) 0.8629(3) 0.9016(3) 0.118(2) Uani 0.258(10) 1 d D U P C 2
H132 H 0.6641 0.8223 0.9106 0.142 Uiso 0.258(10) 1 calc R U P C 2
H133 H 0.6736 0.8830 0.9460 0.142 Uiso 0.258(10) 1 calc R U P C 2
H134 H 0.6388 0.8751 0.8793 0.142 Uiso 0.258(10) 1 calc R U P C 2
C249 C 0.6871(3) 0.9369(4) 0.8362(5) 0.159(4) Uani 0.258(10) 1 d D U P C 2
H135 H 0.7018 0.9427 0.8051 0.191 Uiso 0.258(10) 1 calc R U P C 2
H136 H 0.6626 0.9501 0.8130 0.191 Uiso 0.258(10) 1 calc R U P C 2
H137 H 0.6974 0.9581 0.8797 0.191 Uiso 0.258(10) 1 calc R U P C 2
C250 C 0.7259(5) 0.8615(9) 0.8933(7) 0.135(7) Uani 0.258(10) 1 d D U P C 2
H138 H 0.7277 0.8216 0.9062 0.162 Uiso 0.258(10) 1 calc R U P C 2
H139 H 0.7411 0.8693 0.8637 0.162 Uiso 0.258(10) 1 calc R U P C 2
H140 H 0.7339 0.8845 0.9358 0.162 Uiso 0.258(10) 1 calc R U P C 2
C311 C 0.5995(6) 0.5483(11) 0.3213(14) 0.297(11) Uani 0.5 1 d DG U P D 2
C312 C 0.6075(6) 0.4942(10) 0.3479(17) 0.317(12) Uani 0.5 1 d DG U P D 2
H141 H 0.6100 0.4644 0.3181 0.381 Uiso 0.5 1 calc R U P D 2
C313 C 0.6118(6) 0.4835(10) 0.4182(17) 0.313(12) Uani 0.5 1 d G U P D 2
H142 H 0.6173 0.4465 0.4363 0.375 Uiso 0.5 1 calc R U P D 2
C314 C 0.6082(6) 0.5270(15) 0.4618(13) 0.315(12) Uani 0.5 1 d G U P D 2
H143 H 0.6111 0.5197 0.5099 0.378 Uiso 0.5 1 calc R U P D 2
C315 C 0.6002(6) 0.5812(12) 0.4353(17) 0.298(12) Uani 0.5 1 d G U P D 2
H144 H 0.5977 0.6109 0.4651 0.357 Uiso 0.5 1 calc R U P D 2
C316 C 0.5958(6) 0.5918(8) 0.3650(18) 0.288(11) Uani 0.5 1 d G U P D 2
H145 H 0.5904 0.6288 0.3468 0.345 Uiso 0.5 1 calc R U P D 2
C317 C 0.5911(10) 0.5544(14) 0.2405(16) 0.303(14) Uani 0.5 1 d D U P D 2
H146 H 0.5858 0.5939 0.2271 0.364 Uiso 0.5 1 calc R U P D 2
H147 H 0.6119 0.5420 0.2271 0.364 Uiso 0.5 1 calc R U P D 2
H148 H 0.5702 0.5311 0.2166 0.364 Uiso 0.5 1 calc R U P D 2


_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 O3 1.525(8) . ?
Mo1 S2 2.377(5) 2_655 ?
Mo1 S2 2.377(5) . ?
Mo1 S1 2.408(6) 2_655 ?
Mo1 S1 2.408(6) . ?
Mo1B O3B 1.59(3) . ?
Mo1B S1B 2.353(19) . ?
Mo1B S1B 2.353(19) 2_655 ?
Mo1B S2B 2.397(18) . ?
Mo1B S2B 2.397(18) 2_655 ?
S1 C11 1.774(8) . ?
S2 C12 1.758(8) . ?
S1B C11 1.81(2) . ?
S2B C12 1.78(2) . ?
O1 C17 1.226(6) . ?
O2 C27 1.214(6) . ?
N1 C17 1.326(6) . ?
N1 C16 1.445(6) . ?
N1 H1 0.8800 . ?
N2 C27 1.355(6) . ?
N2 C13 1.417(6) . ?
N2 H2 0.8800 . ?
N3 C35 1.487(16) . ?
N3 C33 1.515(17) . ?
N3 C37 1.530(17) . ?
N3 C31 1.552(17) . ?
N4 C41 1.465(18) . ?
N4 C47 1.490(18) . ?
N4 C43 1.512(18) . ?
N4 C45 1.516(18) . ?
N5 C51 1.26(2) . ?
N6 C61 1.173(19) . ?
N7 C71 1.178(17) . ?
C11 C16 1.387(7) . ?
C11 C12 1.389(7) . ?
C12 C13 1.386(7) . ?
C13 C14 1.400(8) . ?
C14 C15 1.357(8) . ?
C14 H3 0.9500 . ?
C15 C16 1.356(7) . ?
C15 H4 0.9500 . ?
C17 C18 1.551(7) . ?
C18 C131 1.533(7) . ?
C18 C111 1.534(6) . ?
C18 C121 1.570(6) . ?
C27 C28 1.566(7) . ?
C28 C211 1.525(6) . ?
C28 C231 1.544(7) . ?
C28 C221 1.563(7) . ?
C31 C32 1.520(18) . ?
C31 H5 0.9900 . ?
C31 H6 0.9900 . ?
C32 H7 0.9800 . ?
C32 H8 0.9800 . ?
C32 H9 0.9800 . ?
C33 C34 1.430(16) . ?
C33 H10 0.9900 . ?
C33 H11 0.9900 . ?
C34 H12 0.9800 . ?
C34 H13 0.9800 . ?
C34 H14 0.9800 . ?
C35 C36 1.521(17) . ?
C35 H15 0.9900 . ?
C35 H16 0.9900 . ?
C36 H17 0.9800 . ?
C36 H18 0.9800 . ?
C36 H19 0.9800 . ?
C37 C38 1.523(16) . ?
C37 H20 0.9900 . ?
C37 H21 0.9900 . ?
C38 H22 0.9800 . ?
C38 H23 0.9800 . ?
C38 H24 0.9800 . ?
C41 C42 1.509(18) . ?
C41 H25 0.9900 . ?
C41 H26 0.9900 . ?
C42 H27 0.9800 . ?
C42 H28 0.9800 . ?
C42 H29 0.9800 . ?
C43 C44 1.505(19) . ?
C43 H30 0.9900 . ?
C43 H31 0.9900 . ?
C44 H32 0.9800 . ?
C44 H33 0.9800 . ?
C44 H34 0.9800 . ?
C45 C46 1.563(19) . ?
C45 H35 0.9900 . ?
C45 H36 0.9900 . ?
C46 H37 0.9800 . ?
C46 H38 0.9800 . ?
C46 H39 0.9800 . ?
C47 C48 1.518(19) . ?
C47 H40 0.9900 . ?
C47 H41 0.9900 . ?
C48 H42 0.9800 . ?
C48 H43 0.9800 . ?
C48 H44 0.9800 . ?
C51 C52 1.26(2) . ?
C52 H45 0.9800 . ?
C52 H46 0.9800 . ?
C52 H47 0.9800 . ?
C61 C62 1.492(19) . ?
C62 H48 0.9800 . ?
C62 H49 0.9800 . ?
C62 H50 0.9800 . ?
C71 C72 1.466(17) . ?
C72 H51 0.9800 . ?
C72 H52 0.9800 . ?
C72 H53 0.9800 . ?
C111 C112 1.396(6) . ?
C111 C116 1.414(6) . ?
C112 C113 1.402(7) . ?
C112 H54 0.9500 . ?
C113 C114 1.360(7) . ?
C113 H55 0.9500 . ?
C114 C115 1.391(7) . ?
C114 C117 1.534(7) . ?
C115 C116 1.364(7) . ?
C115 H56 0.9500 . ?
C116 H57 0.9500 . ?
C117 C120 1.455(9) . ?
C117 C118 1.526(11) . ?
C117 C119 1.529(10) . ?
C118 H58 0.9800 . ?
C118 H59 0.9800 . ?
C118 H60 0.9800 . ?
C119 H61 0.9800 . ?
C119 H62 0.9800 . ?
C119 H63 0.9800 . ?
C120 H64 0.9800 . ?
C120 H65 0.9800 . ?
C120 H66 0.9800 . ?
C121 C122 1.352(7) . ?
C121 C126 1.369(7) . ?
C122 C123 1.391(7) . ?
C122 H67 0.9500 . ?
C123 C124 1.396(7) . ?
C123 H68 0.9500 . ?
C124 C125 1.358(7) . ?
C124 C127 1.523(7) . ?
C125 C126 1.389(7) . ?
C125 H69 0.9500 . ?
C126 H70 0.9500 . ?
C127 C129 1.424(10) . ?
C127 C128 1.444(10) . ?
C127 C130 1.526(10) . ?
C128 H71 0.9800 . ?
C128 H72 0.9800 . ?
C128 H73 0.9800 . ?
C129 H74 0.9800 . ?
C129 H75 0.9800 . ?
C129 H76 0.9800 . ?
C130 H77 0.9800 . ?
C130 H78 0.9800 . ?
C130 H79 0.9800 . ?
C131 C132 1.388(7) . ?
C131 C136 1.420(7) . ?
C132 C133 1.356(7) . ?
C132 H80 0.9500 . ?
C133 C134 1.415(8) . ?
C133 H81 0.9500 . ?
C134 C135 1.384(7) . ?
C134 C137 1.503(8) . ?
C135 C136 1.367(7) . ?
C135 H82 0.9500 . ?
C136 H83 0.9500 . ?
C137 C140 1.450(12) . ?
C137 C139 1.456(11) . ?
C137 C138 1.490(13) . ?
C138 H84 0.9800 . ?
C138 H85 0.9800 . ?
C138 H86 0.9800 . ?
C139 H87 0.9800 . ?
C139 H88 0.9800 . ?
C139 H89 0.9800 . ?
C140 H90 0.9800 . ?
C140 H91 0.9800 . ?
C140 H92 0.9800 . ?
C211 C216 1.360(7) . ?
C211 C212 1.391(7) . ?
C212 C213 1.384(7) . ?
C212 H93 0.9500 . ?
C213 C214 1.379(7) . ?
C213 H94 0.9500 . ?
C214 C215 1.377(7) . ?
C214 C217 1.526(7) . ?
C215 C216 1.368(7) . ?
C215 H95 0.9500 . ?
C216 H96 0.9500 . ?
C217 C219 1.478(9) . ?
C217 C218 1.508(9) . ?
C217 C220 1.576(8) . ?
C218 H97 0.9800 . ?
C218 H98 0.9800 . ?
C218 H99 0.9800 . ?
C219 H100 0.9800 . ?
C219 H101 0.9800 . ?
C219 H102 0.9800 . ?
C220 H103 0.9800 . ?
C220 H104 0.9800 . ?
C220 H105 0.9800 . ?
C221 C226 1.367(7) . ?
C221 C222 1.414(7) . ?
C222 C223 1.346(7) . ?
C222 H106 0.9500 . ?
C223 C224 1.407(8) . ?
C223 H107 0.9500 . ?
C224 C225 1.341(8) . ?
C224 C227 1.542(8) . ?
C225 C226 1.387(8) . ?
C225 H108 0.9500 . ?
C226 H109 0.9500 . ?
C227 C228 1.509(9) . ?
C227 C229 1.532(10) . ?
C227 C230 1.533(8) . ?
C228 H110 0.9800 . ?
C228 H111 0.9800 . ?
C228 H112 0.9800 . ?
C229 H113 0.9800 . ?
C229 H114 0.9800 . ?
C229 H115 0.9800 . ?
C230 H116 0.9800 . ?
C230 H117 0.9800 . ?
C230 H118 0.9800 . ?
C231 C232 1.367(8) . ?
C231 C236 1.379(7) . ?
C232 C233 1.370(8) . ?
C232 H119 0.9500 . ?
C233 C234 1.381(11) . ?
C233 H120 0.9500 . ?
C234 C235 1.335(10) . ?
C234 C237 1.533(10) . ?
C234 C247 1.73(3) . ?
C235 C236 1.413(8) . ?
C235 H121 0.9500 . ?
C236 H122 0.9500 . ?
C237 C239 1.447(10) . ?
C237 C238 1.483(9) . ?
C237 C240 1.572(12) . ?
C238 H123 0.9800 . ?
C238 H124 0.9800 . ?
C238 H125 0.9800 . ?
C239 H126 0.9800 . ?
C239 H127 0.9800 . ?
C239 H128 0.9800 . ?
C240 H129 0.9800 . ?
C240 H130 0.9800 . ?
C240 H131 0.9800 . ?
C247 C249 1.484(17) . ?
C247 C248 1.550(16) . ?
C247 C250 1.550(18) . ?
C248 H132 0.9800 . ?
C248 H133 0.9800 . ?
C248 H134 0.9800 . ?
C249 H135 0.9800 . ?
C249 H136 0.9800 . ?
C249 H137 0.9800 . ?
C250 H138 0.9800 . ?
C250 H139 0.9800 . ?
C250 H140 0.9800 . ?
C311 C312 1.3900 . ?
C311 C316 1.3900 . ?
C311 C317 1.558(18) . ?
C312 C313 1.3900 . ?
C312 H141 0.9500 . ?
C313 C314 1.3900 . ?
C313 H142 0.9500 . ?
C314 C315 1.3900 . ?
C314 H143 0.9500 . ?
C315 C316 1.3900 . ?
C315 H144 0.9500 . ?
C316 H145 0.9500 . ?
C317 H146 0.9800 . ?
C317 H147 0.9800 . ?
C317 H148 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 Mo1 S2 107.15(9) . 2_655 ?
O3 Mo1 S2 107.16(9) . . ?
S2 Mo1 S2 145.69(19) 2_655 . ?
O3 Mo1 S1 108.82(10) . 2_655 ?
S2 Mo1 S1 83.5(2) 2_655 2_655 ?
S2 Mo1 S1 85.5(2) . 2_655 ?
O3 Mo1 S1 108.82(9) . . ?
S2 Mo1 S1 85.5(2) 2_655 . ?
S2 Mo1 S1 83.5(2) . . ?
S1 Mo1 S1 142.36(19) 2_655 . ?
O3B Mo1B S1B 110.6(6) . . ?
O3B Mo1B S1B 110.6(6) . 2_655 ?
S1B Mo1B S1B 138.8(11) . 2_655 ?
O3B Mo1B S2B 110.8(4) . . ?
S1B Mo1B S2B 81.6(8) . . ?
S1B Mo1B S2B 84.1(8) 2_655 . ?
O3B Mo1B S2B 110.8(4) . 2_655 ?
S1B Mo1B S2B 84.1(8) . 2_655 ?
S1B Mo1B S2B 81.6(8) 2_655 2_655 ?
S2B Mo1B S2B 138.5(9) . 2_655 ?
C11 S1 Mo1 105.6(3) . . ?
C12 S2 Mo1 106.5(3) . . ?
C11 S1B Mo1B 109.2(10) . . ?
C12 S2B Mo1B 109.2(10) . . ?
C17 N1 C16 125.5(4) . . ?
C17 N1 H1 117.3 . . ?
C16 N1 H1 117.3 . . ?
C27 N2 C13 127.3(4) . . ?
C27 N2 H2 116.3 . . ?
C13 N2 H2 116.3 . . ?
C35 N3 C33 112.0(11) . . ?
C35 N3 C37 111.0(12) . . ?
C33 N3 C37 109.1(11) . . ?
C35 N3 C31 109.8(12) . . ?
C33 N3 C31 107.8(11) . . ?
C37 N3 C31 107.0(11) . . ?
C41 N4 C47 111.4(13) . . ?
C41 N4 C43 110.5(13) . . ?
C47 N4 C43 107.8(13) . . ?
C41 N4 C45 111.0(13) . . ?
C47 N4 C45 108.9(12) . . ?
C43 N4 C45 107.2(12) . . ?
C16 C11 C12 120.1(4) . . ?
C16 C11 S1 119.4(4) . . ?
C12 C11 S1 120.3(4) . . ?
C16 C11 S1B 119.8(8) . . ?
C12 C11 S1B 118.4(8) . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 S2 119.6(4) . . ?
C11 C12 S2 120.9(4) . . ?
C13 C12 S2B 119.3(7) . . ?
C11 C12 S2B 118.6(7) . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 N2 117.4(4) . . ?
C14 C13 N2 123.2(5) . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H3 120.0 . . ?
C13 C14 H3 120.0 . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 H4 119.3 . . ?
C14 C15 H4 119.3 . . ?
C15 C16 C11 119.8(5) . . ?
C15 C16 N1 120.5(4) . . ?
C11 C16 N1 119.5(4) . . ?
O1 C17 N1 121.9(5) . . ?
O1 C17 C18 121.0(4) . . ?
N1 C17 C18 117.1(5) . . ?
C131 C18 C111 112.4(4) . . ?
C131 C18 C17 106.9(4) . . ?
C111 C18 C17 111.1(4) . . ?
C131 C18 C121 110.4(4) . . ?
C111 C18 C121 107.9(4) . . ?
C17 C18 C121 108.0(4) . . ?
O2 C27 N2 123.3(5) . . ?
O2 C27 C28 120.1(4) . . ?
N2 C27 C28 116.6(4) . . ?
C211 C28 C231 111.1(4) . . ?
C211 C28 C221 109.7(4) . . ?
C231 C28 C221 111.0(4) . . ?
C211 C28 C27 113.5(4) . . ?
C231 C28 C27 105.4(4) . . ?
C221 C28 C27 106.0(4) . . ?
C32 C31 N3 106.1(14) . . ?
C32 C31 H5 110.5 . . ?
N3 C31 H5 110.5 . . ?
C32 C31 H6 110.5 . . ?
N3 C31 H6 110.5 . . ?
H5 C31 H6 108.7 . . ?
C31 C32 H7 109.5 . . ?
C31 C32 H8 109.5 . . ?
H7 C32 H8 109.5 . . ?
C31 C32 H9 109.5 . . ?
H7 C32 H9 109.5 . . ?
H8 C32 H9 109.5 . . ?
C34 C33 N3 117.0(15) . . ?
C34 C33 H10 108.1 . . ?
N3 C33 H10 108.1 . . ?
C34 C33 H11 108.1 . . ?
N3 C33 H11 108.1 . . ?
H10 C33 H11 107.3 . . ?
C33 C34 H12 109.5 . . ?
C33 C34 H13 109.5 . . ?
H12 C34 H13 109.5 . . ?
C33 C34 H14 109.5 . . ?
H12 C34 H14 109.5 . . ?
H13 C34 H14 109.5 . . ?
N3 C35 C36 113.1(15) . . ?
N3 C35 H15 109.0 . . ?
C36 C35 H15 109.0 . . ?
N3 C35 H16 109.0 . . ?
C36 C35 H16 109.0 . . ?
H15 C35 H16 107.8 . . ?
C35 C36 H17 109.5 . . ?
C35 C36 H18 109.5 . . ?
H17 C36 H18 109.5 . . ?
C35 C36 H19 109.5 . . ?
H17 C36 H19 109.5 . . ?
H18 C36 H19 109.5 . . ?
C38 C37 N3 115.3(14) . . ?
C38 C37 H20 108.5 . . ?
N3 C37 H20 108.5 . . ?
C38 C37 H21 108.5 . . ?
N3 C37 H21 108.5 . . ?
H20 C37 H21 107.5 . . ?
C37 C38 H22 109.5 . . ?
C37 C38 H23 109.5 . . ?
H22 C38 H23 109.5 . . ?
C37 C38 H24 109.5 . . ?
H22 C38 H24 109.5 . . ?
H23 C38 H24 109.5 . . ?
N4 C41 C42 119.1(16) . . ?
N4 C41 H25 107.5 . . ?
C42 C41 H25 107.5 . . ?
N4 C41 H26 107.5 . . ?
C42 C41 H26 107.5 . . ?
H25 C41 H26 107.0 . . ?
C41 C42 H27 109.5 . . ?
C41 C42 H28 109.5 . . ?
H27 C42 H28 109.5 . . ?
C41 C42 H29 109.5 . . ?
H27 C42 H29 109.5 . . ?
H28 C42 H29 109.5 . . ?
C44 C43 N4 112.2(18) . . ?
C44 C43 H30 109.2 . . ?
N4 C43 H30 109.2 . . ?
C44 C43 H31 109.2 . . ?
N4 C43 H31 109.2 . . ?
H30 C43 H31 107.9 . . ?
C43 C44 H32 109.5 . . ?
C43 C44 H33 109.5 . . ?
H32 C44 H33 109.5 . . ?
C43 C44 H34 109.5 . . ?
H32 C44 H34 109.5 . . ?
H33 C44 H34 109.5 . . ?
N4 C45 C46 108.2(16) . . ?
N4 C45 H35 110.1 . . ?
C46 C45 H35 110.1 . . ?
N4 C45 H36 110.1 . . ?
C46 C45 H36 110.1 . . ?
H35 C45 H36 108.4 . . ?
C45 C46 H37 109.5 . . ?
C45 C46 H38 109.5 . . ?
H37 C46 H38 109.5 . . ?
C45 C46 H39 109.5 . . ?
H37 C46 H39 109.5 . . ?
H38 C46 H39 109.5 . . ?
N4 C47 C48 113.6(18) . . ?
N4 C47 H40 108.8 . . ?
C48 C47 H40 108.9 . . ?
N4 C47 H41 108.8 . . ?
C48 C47 H41 108.8 . . ?
H40 C47 H41 107.7 . . ?
C47 C48 H42 109.5 . . ?
C47 C48 H43 109.5 . . ?
H42 C48 H43 109.5 . . ?
C47 C48 H44 109.5 . . ?
H42 C48 H44 109.5 . . ?
H43 C48 H44 109.5 . . ?
N5 C51 C52 170(3) . . ?
C51 C52 H45 109.5 . . ?
C51 C52 H46 109.5 . . ?
H45 C52 H46 109.5 . . ?
C51 C52 H47 109.5 . . ?
H45 C52 H47 109.5 . . ?
H46 C52 H47 109.5 . . ?
N6 C61 C62 156(6) . . ?
C61 C62 H48 109.5 . . ?
C61 C62 H49 109.5 . . ?
H48 C62 H49 109.5 . . ?
C61 C62 H50 109.5 . . ?
H48 C62 H50 109.5 . . ?
H49 C62 H50 109.5 . . ?
N7 C71 C72 179(10) . . ?
C71 C72 H51 109.5 . . ?
C71 C72 H52 109.5 . . ?
H51 C72 H52 109.5 . . ?
C71 C72 H53 109.5 . . ?
H51 C72 H53 109.5 . . ?
H52 C72 H53 109.5 . . ?
C112 C111 C116 116.0(4) . . ?
C112 C111 C18 124.2(4) . . ?
C116 C111 C18 119.8(4) . . ?
C111 C112 C113 119.9(4) . . ?
C111 C112 H54 120.0 . . ?
C113 C112 H54 120.0 . . ?
C114 C113 C112 123.6(4) . . ?
C114 C113 H55 118.2 . . ?
C112 C113 H55 118.2 . . ?
C113 C114 C115 116.4(5) . . ?
C113 C114 C117 122.9(4) . . ?
C115 C114 C117 120.7(5) . . ?
C116 C115 C114 121.9(5) . . ?
C116 C115 H56 119.1 . . ?
C114 C115 H56 119.1 . . ?
C115 C116 C111 122.2(4) . . ?
C115 C116 H57 118.9 . . ?
C111 C116 H57 118.9 . . ?
C120 C117 C118 109.0(7) . . ?
C120 C117 C119 111.5(7) . . ?
C118 C117 C119 105.9(8) . . ?
C120 C117 C114 109.9(5) . . ?
C118 C117 C114 108.4(5) . . ?
C119 C117 C114 112.0(5) . . ?
C117 C118 H58 109.5 . . ?
C117 C118 H59 109.5 . . ?
H58 C118 H59 109.5 . . ?
C117 C118 H60 109.5 . . ?
H58 C118 H60 109.5 . . ?
H59 C118 H60 109.5 . . ?
C117 C119 H61 109.5 . . ?
C117 C119 H62 109.5 . . ?
H61 C119 H62 109.5 . . ?
C117 C119 H63 109.5 . . ?
H61 C119 H63 109.5 . . ?
H62 C119 H63 109.5 . . ?
C117 C120 H64 109.5 . . ?
C117 C120 H65 109.5 . . ?
H64 C120 H65 109.5 . . ?
C117 C120 H66 109.5 . . ?
H64 C120 H66 109.5 . . ?
H65 C120 H66 109.5 . . ?
C122 C121 C126 117.7(4) . . ?
C122 C121 C18 119.6(4) . . ?
C126 C121 C18 122.7(5) . . ?
C121 C122 C123 122.1(5) . . ?
C121 C122 H67 118.9 . . ?
C123 C122 H67 118.9 . . ?
C122 C123 C124 120.7(5) . . ?
C122 C123 H68 119.6 . . ?
C124 C123 H68 119.6 . . ?
C125 C124 C123 115.9(5) . . ?
C125 C124 C127 124.0(5) . . ?
C123 C124 C127 120.0(5) . . ?
C124 C125 C126 123.2(5) . . ?
C124 C125 H69 118.4 . . ?
C126 C125 H69 118.4 . . ?
C121 C126 C125 120.3(5) . . ?
C121 C126 H70 119.8 . . ?
C125 C126 H70 119.8 . . ?
C129 C127 C128 108.2(10) . . ?
C129 C127 C124 110.6(5) . . ?
C128 C127 C124 112.4(5) . . ?
C129 C127 C130 100.8(8) . . ?
C128 C127 C130 112.6(8) . . ?
C124 C127 C130 111.6(5) . . ?
C127 C128 H71 109.5 . . ?
C127 C128 H72 109.5 . . ?
H71 C128 H72 109.5 . . ?
C127 C128 H73 109.5 . . ?
H71 C128 H73 109.5 . . ?
H72 C128 H73 109.5 . . ?
C127 C129 H74 109.5 . . ?
C127 C129 H75 109.5 . . ?
H74 C129 H75 109.5 . . ?
C127 C129 H76 109.5 . . ?
H74 C129 H76 109.5 . . ?
H75 C129 H76 109.5 . . ?
C127 C130 H77 109.5 . . ?
C127 C130 H78 109.5 . . ?
H77 C130 H78 109.5 . . ?
C127 C130 H79 109.5 . . ?
H77 C130 H79 109.5 . . ?
H78 C130 H79 109.5 . . ?
C132 C131 C136 115.2(5) . . ?
C132 C131 C18 124.7(4) . . ?
C136 C131 C18 120.0(4) . . ?
C133 C132 C131 122.6(5) . . ?
C133 C132 H80 118.7 . . ?
C131 C132 H80 118.7 . . ?
C132 C133 C134 122.9(5) . . ?
C132 C133 H81 118.5 . . ?
C134 C133 H81 118.5 . . ?
C135 C134 C133 114.3(5) . . ?
C135 C134 C137 123.6(5) . . ?
C133 C134 C137 122.1(5) . . ?
C136 C135 C134 123.6(5) . . ?
C136 C135 H82 118.2 . . ?
C134 C135 H82 118.2 . . ?
C135 C136 C131 121.4(5) . . ?
C135 C136 H83 119.3 . . ?
C131 C136 H83 119.3 . . ?
C140 C137 C139 107.5(10) . . ?
C140 C137 C138 102.7(12) . . ?
C139 C137 C138 111.7(12) . . ?
C140 C137 C134 112.5(6) . . ?
C139 C137 C134 112.0(6) . . ?
C138 C137 C134 110.0(6) . . ?
C137 C138 H84 109.5 . . ?
C137 C138 H85 109.5 . . ?
H84 C138 H85 109.5 . . ?
C137 C138 H86 109.5 . . ?
H84 C138 H86 109.5 . . ?
H85 C138 H86 109.5 . . ?
C137 C139 H87 109.5 . . ?
C137 C139 H88 109.5 . . ?
H87 C139 H88 109.5 . . ?
C137 C139 H89 109.5 . . ?
H87 C139 H89 109.5 . . ?
H88 C139 H89 109.5 . . ?
C137 C140 H90 109.5 . . ?
C137 C140 H91 109.5 . . ?
H90 C140 H91 109.5 . . ?
C137 C140 H92 109.5 . . ?
H90 C140 H92 109.5 . . ?
H91 C140 H92 109.5 . . ?
C216 C211 C212 115.7(4) . . ?
C216 C211 C28 123.0(4) . . ?
C212 C211 C28 121.2(5) . . ?
C213 C212 C211 121.8(5) . . ?
C213 C212 H93 119.1 . . ?
C211 C212 H93 119.1 . . ?
C214 C213 C212 121.9(5) . . ?
C214 C213 H94 119.1 . . ?
C212 C213 H94 119.1 . . ?
C215 C214 C213 115.2(5) . . ?
C215 C214 C217 123.7(5) . . ?
C213 C214 C217 121.1(4) . . ?
C216 C215 C214 123.1(5) . . ?
C216 C215 H95 118.5 . . ?
C214 C215 H95 118.5 . . ?
C211 C216 C215 122.3(5) . . ?
C211 C216 H96 118.9 . . ?
C215 C216 H96 118.9 . . ?
C219 C217 C218 112.7(6) . . ?
C219 C217 C214 113.3(5) . . ?
C218 C217 C214 109.4(5) . . ?
C219 C217 C220 104.7(6) . . ?
C218 C217 C220 108.8(5) . . ?
C214 C217 C220 107.6(5) . . ?
C217 C218 H97 109.5 . . ?
C217 C218 H98 109.5 . . ?
H97 C218 H98 109.5 . . ?
C217 C218 H99 109.5 . . ?
H97 C218 H99 109.5 . . ?
H98 C218 H99 109.5 . . ?
C217 C219 H100 109.5 . . ?
C217 C219 H101 109.5 . . ?
H100 C219 H101 109.5 . . ?
C217 C219 H102 109.5 . . ?
H100 C219 H102 109.5 . . ?
H101 C219 H102 109.5 . . ?
C217 C220 H103 109.5 . . ?
C217 C220 H104 109.5 . . ?
H103 C220 H104 109.5 . . ?
C217 C220 H105 109.5 . . ?
H103 C220 H105 109.5 . . ?
H104 C220 H105 109.5 . . ?
C226 C221 C222 115.0(5) . . ?
C226 C221 C28 125.0(4) . . ?
C222 C221 C28 119.9(4) . . ?
C223 C222 C221 122.6(5) . . ?
C223 C222 H106 118.7 . . ?
C221 C222 H106 118.7 . . ?
C222 C223 C224 121.3(5) . . ?
C222 C223 H107 119.4 . . ?
C224 C223 H107 119.4 . . ?
C225 C224 C223 116.2(5) . . ?
C225 C224 C227 124.2(6) . . ?
C223 C224 C227 119.6(5) . . ?
C224 C225 C226 123.0(6) . . ?
C224 C225 H108 118.5 . . ?
C226 C225 H108 118.5 . . ?
C221 C226 C225 121.8(5) . . ?
C221 C226 H109 119.1 . . ?
C225 C226 H109 119.1 . . ?
C228 C227 C229 108.6(6) . . ?
C228 C227 C230 108.7(6) . . ?
C229 C227 C230 108.7(6) . . ?
C228 C227 C224 110.4(5) . . ?
C229 C227 C224 112.4(6) . . ?
C230 C227 C224 107.9(5) . . ?
C227 C228 H110 109.5 . . ?
C227 C228 H111 109.5 . . ?
H110 C228 H111 109.5 . . ?
C227 C228 H112 109.5 . . ?
H110 C228 H112 109.5 . . ?
H111 C228 H112 109.5 . . ?
C227 C229 H113 109.5 . . ?
C227 C229 H114 109.5 . . ?
H113 C229 H114 109.5 . . ?
C227 C229 H115 109.5 . . ?
H113 C229 H115 109.5 . . ?
H114 C229 H115 109.5 . . ?
C227 C230 H116 109.5 . . ?
C227 C230 H117 109.5 . . ?
H116 C230 H117 109.5 . . ?
C227 C230 H118 109.5 . . ?
H116 C230 H118 109.5 . . ?
H117 C230 H118 109.5 . . ?
C232 C231 C236 117.3(5) . . ?
C232 C231 C28 120.2(5) . . ?
C236 C231 C28 122.5(5) . . ?
C231 C232 C233 122.6(7) . . ?
C231 C232 H119 118.7 . . ?
C233 C232 H119 118.7 . . ?
C232 C233 C234 121.1(7) . . ?
C232 C233 H120 119.4 . . ?
C234 C233 H120 119.4 . . ?
C235 C234 C233 116.3(6) . . ?
C235 C234 C237 127.4(8) . . ?
C233 C234 C237 116.2(8) . . ?
C235 C234 C247 89.8(9) . . ?
C233 C234 C247 153.9(9) . . ?
C234 C235 C236 124.0(7) . . ?
C234 C235 H121 118.0 . . ?
C236 C235 H121 118.0 . . ?
C231 C236 C235 118.6(6) . . ?
C231 C236 H122 120.7 . . ?
C235 C236 H122 120.7 . . ?
C239 C237 C238 119.4(8) . . ?
C239 C237 C234 110.2(7) . . ?
C238 C237 C234 109.1(6) . . ?
C239 C237 C240 97.0(7) . . ?
C238 C237 C240 104.6(7) . . ?
C234 C237 C240 116.3(8) . . ?
C237 C238 H123 109.5 . . ?
C237 C238 H124 109.5 . . ?
H123 C238 H124 109.5 . . ?
C237 C238 H125 109.5 . . ?
H123 C238 H125 109.5 . . ?
H124 C238 H125 109.5 . . ?
C237 C239 H126 109.5 . . ?
C237 C239 H127 109.5 . . ?
H126 C239 H127 109.5 . . ?
C237 C239 H128 109.5 . . ?
H126 C239 H128 109.5 . . ?
H127 C239 H128 109.5 . . ?
C237 C240 H129 109.5 . . ?
C237 C240 H130 109.5 . . ?
H129 C240 H130 109.5 . . ?
C237 C240 H131 109.5 . . ?
H129 C240 H131 109.5 . . ?
H130 C240 H131 109.5 . . ?
C249 C247 C248 113.0(13) . . ?
C249 C247 C250 104.4(15) . . ?
C248 C247 C250 107.2(14) . . ?
C249 C247 C234 98.9(12) . . ?
C248 C247 C234 97.1(12) . . ?
C250 C247 C234 135.9(15) . . ?
C247 C248 H132 109.5 . . ?
C247 C248 H133 109.5 . . ?
H132 C248 H133 109.5 . . ?
C247 C248 H134 109.5 . . ?
H132 C248 H134 109.5 . . ?
H133 C248 H134 109.5 . . ?
C247 C249 H135 109.5 . . ?
C247 C249 H136 109.5 . . ?
H135 C249 H136 109.5 . . ?
C247 C249 H137 109.5 . . ?
H135 C249 H137 109.5 . . ?
H136 C249 H137 109.5 . . ?
C247 C250 H138 109.5 . . ?
C247 C250 H139 109.5 . . ?
H138 C250 H139 109.5 . . ?
C247 C250 H140 109.5 . . ?
H138 C250 H140 109.5 . . ?
H139 C250 H140 109.5 . . ?
C312 C311 C316 120.0 . . ?
C312 C311 C317 115.8(17) . . ?
C316 C311 C317 123.9(18) . . ?
C313 C312 C311 120.0 . . ?
C313 C312 H141 120.0 . . ?
C311 C312 H141 120.0 . . ?
C314 C313 C312 120.0 . . ?
C314 C313 H142 120.0 . . ?
C312 C313 H142 120.0 . . ?
C313 C314 C315 120.0 . . ?
C313 C314 H143 120.0 . . ?
C315 C314 H143 120.0 . . ?
C316 C315 C314 120.0 . . ?
C316 C315 H144 120.0 . . ?
C314 C315 H144 120.0 . . ?
C315 C316 C311 120.0 . . ?
C315 C316 H145 120.0 . . ?
C311 C316 H145 120.0 . . ?
C311 C317 H146 109.5 . . ?
C311 C317 H147 109.5 . . ?
H146 C317 H147 109.5 . . ?
C311 C317 H148 109.5 . . ?
H146 C317 H148 109.5 . . ?
H147 C317 H148 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 C16 164.1(4) . . . . ?
Mo1 S1 C11 C12 -11.0(5) . . . . ?
Mo1B S1B C11 C16 -149.8(7) . . . . ?
Mo1B S1B C11 C12 15.5(13) . . . . ?
C16 C11 C12 C13 -0.4(8) . . . . ?
S1 C11 C12 C13 174.7(5) . . . . ?
S1B C11 C12 C13 -165.7(9) . . . . ?
C16 C11 C12 S2 -177.1(5) . . . . ?
S1 C11 C12 S2 -2.1(7) . . . . ?
C16 C11 C12 S2B 161.0(8) . . . . ?
S1B C11 C12 S2B -4.3(12) . . . . ?
Mo1 S2 C12 C13 -162.6(4) . . . . ?
Mo1 S2 C12 C11 14.2(5) . . . . ?
Mo1B S2B C12 C13 152.6(6) . . . . ?
Mo1B S2B C12 C11 -8.8(11) . . . . ?
C11 C12 C13 C14 -0.1(9) . . . . ?
S2 C12 C13 C14 176.7(6) . . . . ?
S2B C12 C13 C14 -161.3(9) . . . . ?
C11 C12 C13 N2 -176.6(5) . . . . ?
S2 C12 C13 N2 0.2(8) . . . . ?
S2B C12 C13 N2 22.2(10) . . . . ?
C27 N2 C13 C12 -173.4(5) . . . . ?
C27 N2 C13 C14 10.2(10) . . . . ?
C12 C13 C14 C15 1.1(13) . . . . ?
N2 C13 C14 C15 177.3(8) . . . . ?
C13 C14 C15 C16 -1.5(15) . . . . ?
C14 C15 C16 C11 1.0(13) . . . . ?
C14 C15 C16 N1 -173.1(8) . . . . ?
C12 C11 C16 C15 0.0(10) . . . . ?
S1 C11 C16 C15 -175.1(6) . . . . ?
S1B C11 C16 C15 165.0(9) . . . . ?
C12 C11 C16 N1 174.1(5) . . . . ?
S1 C11 C16 N1 -1.0(8) . . . . ?
S1B C11 C16 N1 -20.8(10) . . . . ?
C17 N1 C16 C15 -32.9(9) . . . . ?
C17 N1 C16 C11 153.0(5) . . . . ?
C16 N1 C17 O1 -15.2(9) . . . . ?
C16 N1 C17 C18 164.6(5) . . . . ?
O1 C17 C18 C131 132.3(5) . . . . ?
N1 C17 C18 C131 -47.5(5) . . . . ?
O1 C17 C18 C111 -104.8(6) . . . . ?
N1 C17 C18 C111 75.5(6) . . . . ?
O1 C17 C18 C121 13.4(7) . . . . ?
N1 C17 C18 C121 -166.4(4) . . . . ?
C13 N2 C27 O2 2.6(9) . . . . ?
C13 N2 C27 C28 -174.8(5) . . . . ?
O2 C27 C28 C211 -167.2(5) . . . . ?
N2 C27 C28 C211 10.2(7) . . . . ?
O2 C27 C28 C231 -45.4(7) . . . . ?
N2 C27 C28 C231 132.0(5) . . . . ?
O2 C27 C28 C221 72.4(6) . . . . ?
N2 C27 C28 C221 -110.2(5) . . . . ?
C35 N3 C31 C32 -172(2) . . . . ?
C33 N3 C31 C32 -50(3) . . . . ?
C37 N3 C31 C32 67(2) . . . . ?
C35 N3 C33 C34 -34(3) . . . . ?
C37 N3 C33 C34 90(2) . . . . ?
C31 N3 C33 C34 -154(2) . . . . ?
C33 N3 C35 C36 -56(3) . . . . ?
C37 N3 C35 C36 -178(2) . . . . ?
C31 N3 C35 C36 64(3) . . . . ?
C35 N3 C37 C38 167(2) . . . . ?
C33 N3 C37 C38 43(2) . . . . ?
C31 N3 C37 C38 -74(2) . . . . ?
C47 N4 C41 C42 153(5) . . . . ?
C43 N4 C41 C42 -87(5) . . . . ?
C45 N4 C41 C42 32(6) . . . . ?
C41 N4 C43 C44 -43(4) . . . . ?
C47 N4 C43 C44 78(4) . . . . ?
C45 N4 C43 C44 -165(4) . . . . ?
C41 N4 C45 C46 -145(3) . . . . ?
C47 N4 C45 C46 92(3) . . . . ?
C43 N4 C45 C46 -24(3) . . . . ?
C41 N4 C47 C48 -68(3) . . . . ?
C43 N4 C47 C48 171(2) . . . . ?
C45 N4 C47 C48 55(3) . . . . ?
C131 C18 C111 C112 100.3(5) . . . . ?
C17 C18 C111 C112 -19.5(7) . . . . ?
C121 C18 C111 C112 -137.7(5) . . . . ?
C131 C18 C111 C116 -78.3(5) . . . . ?
C17 C18 C111 C116 161.9(5) . . . . ?
C121 C18 C111 C116 43.7(6) . . . . ?
C116 C111 C112 C113 -0.4(7) . . . . ?
C18 C111 C112 C113 -179.1(5) . . . . ?
C111 C112 C113 C114 2.3(8) . . . . ?
C112 C113 C114 C115 -2.3(8) . . . . ?
C112 C113 C114 C117 178.9(5) . . . . ?
C113 C114 C115 C116 0.5(8) . . . . ?
C117 C114 C115 C116 179.3(5) . . . . ?
C114 C115 C116 C111 1.4(9) . . . . ?
C112 C111 C116 C115 -1.4(8) . . . . ?
C18 C111 C116 C115 177.4(5) . . . . ?
C113 C114 C117 C120 125.0(7) . . . . ?
C115 C114 C117 C120 -53.7(8) . . . . ?
C113 C114 C117 C118 -116.0(8) . . . . ?
C115 C114 C117 C118 65.3(8) . . . . ?
C113 C114 C117 C119 0.5(9) . . . . ?
C115 C114 C117 C119 -178.2(7) . . . . ?
C131 C18 C121 C122 -177.9(4) . . . . ?
C111 C18 C121 C122 58.9(6) . . . . ?
C17 C18 C121 C122 -61.2(6) . . . . ?
C131 C18 C121 C126 2.8(6) . . . . ?
C111 C18 C121 C126 -120.4(5) . . . . ?
C17 C18 C121 C126 119.4(5) . . . . ?
C126 C121 C122 C123 -3.8(8) . . . . ?
C18 C121 C122 C123 176.8(5) . . . . ?
C121 C122 C123 C124 2.2(9) . . . . ?
C122 C123 C124 C125 0.8(8) . . . . ?
C122 C123 C124 C127 -176.9(5) . . . . ?
C123 C124 C125 C126 -2.0(8) . . . . ?
C127 C124 C125 C126 175.5(5) . . . . ?
C122 C121 C126 C125 2.6(8) . . . . ?
C18 C121 C126 C125 -178.1(5) . . . . ?
C124 C125 C126 C121 0.3(9) . . . . ?
C125 C124 C127 C129 -105.9(9) . . . . ?
C123 C124 C127 C129 71.5(9) . . . . ?
C125 C124 C127 C128 133.0(10) . . . . ?
C123 C124 C127 C128 -49.5(10) . . . . ?
C125 C124 C127 C130 5.4(9) . . . . ?
C123 C124 C127 C130 -177.1(7) . . . . ?
C111 C18 C131 C132 16.9(6) . . . . ?
C17 C18 C131 C132 139.0(4) . . . . ?
C121 C18 C131 C132 -103.7(5) . . . . ?
C111 C18 C131 C136 -163.7(4) . . . . ?
C17 C18 C131 C136 -41.5(5) . . . . ?
C121 C18 C131 C136 75.7(5) . . . . ?
C136 C131 C132 C133 -1.3(6) . . . . ?
C18 C131 C132 C133 178.2(4) . . . . ?
C131 C132 C133 C134 2.3(7) . . . . ?
C132 C133 C134 C135 -2.2(7) . . . . ?
C132 C133 C134 C137 177.4(5) . . . . ?
C133 C134 C135 C136 1.4(7) . . . . ?
C137 C134 C135 C136 -178.2(5) . . . . ?
C134 C135 C136 C131 -0.6(8) . . . . ?
C132 C131 C136 C135 0.5(7) . . . . ?
C18 C131 C136 C135 -179.1(4) . . . . ?
C135 C134 C137 C140 -3.4(10) . . . . ?
C133 C134 C137 C140 177.0(9) . . . . ?
C135 C134 C137 C139 117.9(11) . . . . ?
C133 C134 C137 C139 -61.7(11) . . . . ?
C135 C134 C137 C138 -117.3(12) . . . . ?
C133 C134 C137 C138 63.1(13) . . . . ?
C231 C28 C211 C216 -12.3(6) . . . . ?
C221 C28 C211 C216 -135.4(5) . . . . ?
C27 C28 C211 C216 106.3(5) . . . . ?
C231 C28 C211 C212 169.7(4) . . . . ?
C221 C28 C211 C212 46.6(6) . . . . ?
C27 C28 C211 C212 -71.7(6) . . . . ?
C216 C211 C212 C213 0.5(7) . . . . ?
C28 C211 C212 C213 178.7(5) . . . . ?
C211 C212 C213 C214 -0.9(8) . . . . ?
C212 C213 C214 C215 0.5(8) . . . . ?
C212 C213 C214 C217 -179.1(5) . . . . ?
C213 C214 C215 C216 0.3(8) . . . . ?
C217 C214 C215 C216 179.9(5) . . . . ?
C212 C211 C216 C215 0.3(8) . . . . ?
C28 C211 C216 C215 -177.9(5) . . . . ?
C214 C215 C216 C211 -0.7(9) . . . . ?
C215 C214 C217 C219 1.3(9) . . . . ?
C213 C214 C217 C219 -179.1(6) . . . . ?
C215 C214 C217 C218 -125.4(6) . . . . ?
C213 C214 C217 C218 54.2(7) . . . . ?
C215 C214 C217 C220 116.5(6) . . . . ?
C213 C214 C217 C220 -63.9(6) . . . . ?
C211 C28 C221 C226 -143.8(5) . . . . ?
C231 C28 C221 C226 93.0(6) . . . . ?
C27 C28 C221 C226 -21.0(6) . . . . ?
C211 C28 C221 C222 38.8(6) . . . . ?
C231 C28 C221 C222 -84.3(5) . . . . ?
C27 C28 C221 C222 161.7(4) . . . . ?
C226 C221 C222 C223 2.2(8) . . . . ?
C28 C221 C222 C223 179.8(5) . . . . ?
C221 C222 C223 C224 -1.0(9) . . . . ?
C222 C223 C224 C225 -0.4(8) . . . . ?
C222 C223 C224 C227 179.1(5) . . . . ?
C223 C224 C225 C226 0.5(9) . . . . ?
C227 C224 C225 C226 -179.0(5) . . . . ?
C222 C221 C226 C225 -2.1(8) . . . . ?
C28 C221 C226 C225 -179.6(5) . . . . ?
C224 C225 C226 C221 0.8(9) . . . . ?
C225 C224 C227 C228 -122.5(6) . . . . ?
C223 C224 C227 C228 58.0(7) . . . . ?
C225 C224 C227 C229 -1.0(8) . . . . ?
C223 C224 C227 C229 179.5(6) . . . . ?
C225 C224 C227 C230 118.9(7) . . . . ?
C223 C224 C227 C230 -60.7(8) . . . . ?
C211 C28 C231 C232 81.5(6) . . . . ?
C221 C28 C231 C232 -156.1(5) . . . . ?
C27 C28 C231 C232 -41.8(6) . . . . ?
C211 C28 C231 C236 -96.3(6) . . . . ?
C221 C28 C231 C236 26.0(7) . . . . ?
C27 C28 C231 C236 140.4(5) . . . . ?
C236 C231 C232 C233 -0.7(9) . . . . ?
C28 C231 C232 C233 -178.7(5) . . . . ?
C231 C232 C233 C234 1.6(10) . . . . ?
C232 C233 C234 C235 -0.7(10) . . . . ?
C232 C233 C234 C237 -177.7(6) . . . . ?
C232 C233 C234 C247 176.5(15) . . . . ?
C233 C234 C235 C236 -0.8(10) . . . . ?
C237 C234 C235 C236 175.8(6) . . . . ?
C247 C234 C235 C236 -179.6(8) . . . . ?
C232 C231 C236 C235 -0.8(8) . . . . ?
C28 C231 C236 C235 177.1(5) . . . . ?
C234 C235 C236 C231 1.6(9) . . . . ?
C235 C234 C237 C239 72.5(10) . . . . ?
C233 C234 C237 C239 -110.8(9) . . . . ?
C235 C234 C237 C238 -60.4(10) . . . . ?
C233 C234 C237 C238 116.2(8) . . . . ?
C235 C234 C237 C240 -178.3(7) . . . . ?
C233 C234 C237 C240 -1.7(10) . . . . ?
C235 C234 C247 C249 128.8(9) . . . . ?
C233 C234 C247 C249 -49(2) . . . . ?
C235 C234 C247 C248 -116.5(9) . . . . ?
C233 C234 C247 C248 66(2) . . . . ?
C235 C234 C247 C250 7.3(17) . . . . ?
C233 C234 C247 C250 -170.2(15) . . . . ?
C316 C311 C312 C313 0.0 . . . . ?
C317 C311 C312 C313 -174(3) . . . . ?
C311 C312 C313 C314 0.0 . . . . ?
C312 C313 C314 C315 0.0 . . . . ?
C313 C314 C315 C316 0.0 . . . . ?
C314 C315 C316 C311 0.0 . . . . ?
C312 C311 C316 C315 0.0 . . . . ?
C317 C311 C316 C315 173(3) . . . . ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.090

_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_RFACR01_1-Mo-toluene-5CH3CN 
;
PROBLEM: The value of the weighted R factor is > 0.35
Weighted R factor given 0.367
Crystal system given = monoclinic
RESPONSE: The diffractions were poor quality. Several recrystallizations did 
not give a good crystal. The crystal was air-sensitive and easily lost crystal
 solvents resulting in decomposition. The crystal is very soft or fragile and 
easily damaged by the removal of solvents. The crystal exhibits very low 
crystallinity and shows weak diffraction in spite of the heavy metal complex. 
The crystal was carefully selected by microscope and practical diffractions. 
But the reflections were weak at the high angle and the spots were broad and 
overlapped suggesting that it was not a single crystal. The characteristics are
 found in the analogous complex, which is probably a systematic problem in this
 ligand. The ligand is very bulky and symmetric. The ligand parts are easily 
crystallized but voids remain. The heavy part, MoOS4 moiety, is usually critical
 factor to crystallinity but as found in disordered structures. The counter 
cations (NEt4+) and solvents were highly disordered. The orientation of Mo=O 
moiety determines the vacant space for the location of cations and solvents. 
Therefore, the minor positions of the cations and solvents were hardly 
determined. The major solvents were also found vague structure in the 
differential Fourier map resulting in the deformation during the refinement 
process without any restraint. The weak reflections including the extraneous 
diffraction caused by the minor structures resulted in the large R factors, 
especially using all reflections.
;
_vrf_PLAT019_1-Mo-toluene-5CH3CN 
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0 0.973 Report
RESPONSE: The spots were broad therefore overlapped at the higher angle. 
Initial setting indicated a satisfied completeness but the final data set 
showed the value. Because the reflections at the higher angle were weak or 
disappeared, the higher can be cut off, which should result in a satisfied 
completeness.
;
_vrf_PLAT043_1-Mo-toluene-5CH3CN 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 29.93 Check
RESPONSE: In the model, the minor NEt4+ cation close to Mo1B-O3B could not be 
determined. The lack of a part of the minor NEt4+ cation resulted in the 
difference.
;
_vrf_PLAT084_1-Mo-toluene-5CH3CN 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.37 Report
RESPONSE: This is the same to the response for _vrf_RFACR01_1-Mo-toluene
-5CH3CN. Please see the response described above.
;
_vrf_PLAT220_1-Mo-toluene-5CH3CN 
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) Range 6.4 Ratio
RESPONSE: The terminal methyl groups show large thermal motions; however, 
resolution of the disordered structure could not be done because of the 
limitation of the quality of the data.
;
_vrf_PLAT242_1-Mo-toluene-5CH3CN 
;
# Alert A
PROBLEM: Low Ueq as Compared to Neighbors for ..... C137 Check
# Alert B
PROBLEM: Low Ueq as Compared to Neighbors for ..... C117 Check
PROBLEM: Low Ueq as Compared to Neighbors for ..... C127 Check
RESPONSE: This atom is the quaternary carbon of tert-butyl group. The motion 
is significantly smaller than the neighboring methyl groups.
;
_vrf_PLAT413_1-Mo-toluene-5CH3CN 
;
PROBLEM: Short Inter XH3 .. XHn H71 .. H140 .. 1.99 Ang.
RESPONSE: H140 is the minor part (26%) of a t-Bu group and H71 is another t-Bu.
Two t-Bu groups should not be contact each other but the model could not 
include this situation because of the limitation of the parameters and data.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, acetonitrile'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Efflorescent'
_database_code_depnum_ccdc_archive 'CCDC 1006103'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1-W-4(toluene)-3(CH3CN)-H2O
_audit_creation_date             2014-08-06
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
;
(NEt4)2[WO{S2C6H2[NHCOC(C6H4-t-Bu)3]2}2]-4(toluene)-3(CH3CN)-H2O
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C190 H247 N9 O6 S4 W'
_chemical_formula_sum            'C190 H247 N9 O6 S4 W'
_chemical_formula_weight         3065.04

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                   39.235(5)
_cell_length_b                   23.938(3)
_cell_length_c                   20.131(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.061(5)
_cell_angle_gamma                90
_cell_volume                     17976(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200
_cell_measurement_reflns_used    54853
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.54

_exptl_crystal_description       column
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             6544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.744
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8654
_exptl_absorpt_correction_T_max  0.9293
_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            67944
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             15799
_reflns_number_gt                12222
_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    'SIR97 (Altomare et al., 1997)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_refine_special_details          
;
This crystal is essentially isomorphous to 1-Mo-toluene-5CH3CN but the packing 
is different. The Wo=O moiety is slightly disordered but not negligible because
 of the electron density of the heavy W. The ratio was converged to 0.98:0.02 
assuming that the thermal factors of disordered atoms are identical (EADP). 
The final differential Fourier map remained an intense peak at the opposite site
 of W=O moiety. Water molecule was tentatively placed and refined. Toluene and 
acetonitrile molecules were found in the differential Fourier map. C51 of 
acetonitrile was found at the special position with C2 symmetry. N5 and C52 
were assumed to be identical; therefore, C51 is the mean of the true positions.
Counter cation was refined as a restrained structure using DFIX (for direct 
bonds in NEt4) and SADI (noncontact CH2...CH2 in the NEt4). Acetonitrile was 
refined as a restrained body using DFIX. The toluene molecules were refined 
as a rigid body using AFIX 66 and 65 and restrained methyl group using 
DFIX and FLAT. For unusually deformed thermal ellipsoids, ISOR instruction 
was made. DELU instruction was used for all atoms to restrain anisotropic 
thermal factors of the neighboring atoms. Undesired intermolecular short 
contacts were removed by BUMP instruction.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1143P)²+337.8758P] 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         15799
_refine_ls_number_parameters     929
_refine_ls_number_restraints     607
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.1265
_refine_ls_wR_factor_ref         0.3323
_refine_ls_wR_factor_gt          0.3199
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.004
_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 0.5000 0.72928(4) 0.2500 0.0624(3) Uani 0.9801(17) 2 d DS TU P A 1
W1B W 0.5000 0.7944(11) 0.2500 0.0624(3) Uani 0.0199(17) 2 d DS TU P A 2
S1 S 0.53890(7) 0.75875(17) 0.35904(13) 0.0759(10) Uani 1 1 d D U . . .
S2 S 0.45440(6) 0.76014(16) 0.29650(13) 0.0702(9) Uani 1 1 d . U . . .
O1 O 0.5771(2) 0.7905(4) 0.6264(4) 0.083(3) Uani 1 1 d . U . . .
O2 O 0.40095(19) 0.8391(4) 0.4727(5) 0.085(3) Uani 1 1 d . U . . .
O3 O 0.5000 0.6608(4) 0.2500 0.070(2) Uani 0.9801(17) 2 d DS TU P . .
O3B O 0.5000 0.8654(11) 0.2500 0.070(2) Uani 0.0199(17) 2 d DS TU P A 2
O4 O 0.5000 0.8387(6) 0.2500 0.079(4) Uani 0.9801(17) 2 d S TU P A 1
N1 N 0.5664(2) 0.7714(5) 0.5128(4) 0.074(3) Uani 1 1 d . U . . .
H1 H 0.5771 0.7631 0.4816 0.089 Uiso 1 1 calc R U . . .
N2 N 0.4165(2) 0.7755(5) 0.4036(4) 0.063(2) Uani 1 1 d . U . . .
H2 H 0.4078 0.7541 0.3667 0.075 Uiso 1 1 calc R U . . .
N3 N 0.5037(8) 0.6128(10) 0.4930(17) 0.60(3) Uani 1 1 d D U . . .
N4 N 0.4383(16) 0.713(3) 0.656(4) 0.53(4) Uani 1 1 d D U . . .
N5 N 0.4765(7) 0.810(3) 0.7838(18) 0.65(6) Uani 0.5 1 d D U P . .
C11 C 0.5123(3) 0.7715(6) 0.4154(5) 0.071(3) Uani 1 1 d . U . . .
C12 C 0.4749(3) 0.7740(6) 0.3873(5) 0.068(3) Uani 1 1 d . U . . .
C13 C 0.4539(3) 0.7806(6) 0.4308(5) 0.064(3) Uani 1 1 d . U . . .
C14 C 0.4703(3) 0.7900(7) 0.5019(6) 0.086(5) Uani 1 1 d . U . . .
H3 H 0.4561 0.7979 0.5313 0.103 Uiso 1 1 calc R U . . .
C15 C 0.5076(3) 0.7877(7) 0.5299(6) 0.096(5) Uani 1 1 d . U . . .
H4 H 0.5186 0.7934 0.5786 0.115 Uiso 1 1 calc R U . . .
C16 C 0.5289(3) 0.7771(6) 0.4872(5) 0.074(4) Uani 1 1 d . U . . .
C17 C 0.5879(3) 0.7772(6) 0.5791(5) 0.065(3) Uani 1 1 d . U . . .
C18 C 0.6285(3) 0.7634(5) 0.5934(5) 0.055(2) Uani 1 1 d . U . . .
C27 C 0.3928(2) 0.8014(5) 0.4303(5) 0.052(2) Uani 1 1 d . U . . .
C28 C 0.3535(2) 0.7791(4) 0.4029(4) 0.0426(17) Uani 1 1 d . U . . .
C31 C 0.4731(9) 0.5907(15) 0.4337(19) 0.64(4) Uani 1 1 d D U . . .
H5 H 0.4828 0.5610 0.4105 0.769 Uiso 1 1 calc R U . . .
H6 H 0.4560 0.5727 0.4542 0.769 Uiso 1 1 calc R U . . .
C32 C 0.4525(9) 0.630(2) 0.3787(16) 0.40(2) Uani 1 1 d D U . . .
H7 H 0.4336 0.6092 0.3439 0.479 Uiso 1 1 calc R U . . .
H8 H 0.4416 0.6589 0.3998 0.479 Uiso 1 1 calc R U . . .
H9 H 0.4686 0.6471 0.3559 0.479 Uiso 1 1 calc R U . . .
C33 C 0.5307(8) 0.6412(7) 0.465(2) 0.64(4) Uani 1 1 d D U . . .
H10 H 0.5174 0.6691 0.4301 0.767 Uiso 1 1 calc R U . . .
H11 H 0.5471 0.6623 0.5040 0.767 Uiso 1 1 calc R U . . .
C34 C 0.5529(8) 0.6095(12) 0.432(2) 0.40(2) Uani 1 1 d D U . . .
H12 H 0.5686 0.6351 0.4173 0.485 Uiso 1 1 calc R U . . .
H13 H 0.5675 0.5826 0.4658 0.485 Uiso 1 1 calc R U . . .
H14 H 0.5375 0.5894 0.3914 0.485 Uiso 1 1 calc R U . . .
C35 C 0.5224(11) 0.5647(11) 0.540(2) 0.69(4) Uani 1 1 d D U . . .
H15 H 0.5059 0.5490 0.5632 0.828 Uiso 1 1 calc R U . . .
H16 H 0.5274 0.5350 0.5097 0.828 Uiso 1 1 calc R U . . .
C36 C 0.5571(11) 0.581(2) 0.5942(19) 0.84(7) Uani 1 1 d D U . . .
H17 H 0.5674 0.5475 0.6218 1.011 Uiso 1 1 calc R U . . .
H18 H 0.5739 0.5951 0.5713 1.011 Uiso 1 1 calc R U . . .
H19 H 0.5524 0.6092 0.6250 1.011 Uiso 1 1 calc R U . . .
C37 C 0.4902(10) 0.6538(9) 0.5360(18) 0.65(4) Uani 1 1 d D U . . .
H20 H 0.5091 0.6822 0.5539 0.779 Uiso 1 1 calc R U . . .
H21 H 0.4692 0.6732 0.5040 0.779 Uiso 1 1 calc R U . . .
C38 C 0.4797(15) 0.633(2) 0.596(3) 0.59(5) Uani 1 1 d D U . . .
H22 H 0.4716 0.6649 0.6183 0.707 Uiso 1 1 calc R U . . .
H23 H 0.4601 0.6063 0.5796 0.707 Uiso 1 1 calc R U . . .
H24 H 0.5002 0.6154 0.6298 0.707 Uiso 1 1 calc R U . . .
C41 C 0.4155(14) 0.744(4) 0.659(5) 0.57(6) Uani 1 1 d D U . . .
C42 C 0.3941(7) 0.7858(16) 0.6827(17) 0.275(18) Uani 1 1 d D U . . .
H25 H 0.3962 0.7793 0.7319 0.329 Uiso 1 1 calc R U . . .
H26 H 0.3689 0.7826 0.6543 0.329 Uiso 1 1 calc R U . . .
H27 H 0.4029 0.8233 0.6774 0.329 Uiso 1 1 calc R U . . .
C51 C 0.5000 0.801(4) 0.7500 0.41(5) Uani 1 2 d DS TU P . .
C52 C 0.4765(7) 0.810(3) 0.7838(18) 0.65(6) Uani 0.5 1 d D U P . .
H28 H 0.4681 0.7738 0.7958 0.783 Uiso 0.5 1 calc R U P . .
H29 H 0.4878 0.8310 0.8266 0.783 Uiso 0.5 1 calc R U P . .
H30 H 0.4561 0.8310 0.7540 0.783 Uiso 0.5 1 calc R U P . .
C111 C 0.6359(2) 0.7317(5) 0.5330(4) 0.051(2) Uani 1 1 d . U . . .
C112 C 0.6446(3) 0.6766(5) 0.5336(5) 0.064(3) Uani 1 1 d . U . . .
H31 H 0.6466 0.6557 0.5747 0.076 Uiso 1 1 calc R U . . .
C113 C 0.6506(3) 0.6500(5) 0.4791(5) 0.064(3) Uani 1 1 d . U . . .
H32 H 0.6567 0.6115 0.4835 0.077 Uiso 1 1 calc R U . . .
C114 C 0.6482(3) 0.6772(4) 0.4164(5) 0.054(2) Uani 1 1 d . U . . .
C115 C 0.6401(3) 0.7354(4) 0.4154(5) 0.052(2) Uani 1 1 d . U . . .
H33 H 0.6388 0.7567 0.3749 0.063 Uiso 1 1 calc R U . . .
C116 C 0.6342(2) 0.7603(4) 0.4693(5) 0.049(2) Uani 1 1 d . U . . .
H34 H 0.6286 0.7990 0.4659 0.059 Uiso 1 1 calc R U . . .
C117 C 0.6551(3) 0.6487(5) 0.3550(6) 0.066(3) Uani 1 1 d . U . . .
C118 C 0.6232(4) 0.6596(7) 0.2882(6) 0.092(4) Uani 1 1 d . U . . .
H35 H 0.6191 0.6999 0.2819 0.111 Uiso 1 1 calc R U . . .
H36 H 0.6286 0.6441 0.2476 0.111 Uiso 1 1 calc R U . . .
H37 H 0.6016 0.6417 0.2929 0.111 Uiso 1 1 calc R U . . .
C119 C 0.6889(3) 0.6740(6) 0.3428(6) 0.077(3) Uani 1 1 d . U . . .
H38 H 0.6856 0.7144 0.3354 0.093 Uiso 1 1 calc R U . . .
H39 H 0.7097 0.6669 0.3838 0.093 Uiso 1 1 calc R U . . .
H40 H 0.6927 0.6567 0.3016 0.093 Uiso 1 1 calc R U . . .
C120 C 0.6618(6) 0.5882(6) 0.3657(8) 0.116(6) Uani 1 1 d . U . . .
H41 H 0.6661 0.5720 0.3243 0.139 Uiso 1 1 calc R U . . .
H42 H 0.6828 0.5822 0.4066 0.139 Uiso 1 1 calc R U . . .
H43 H 0.6408 0.5703 0.3734 0.139 Uiso 1 1 calc R U . . .
C121 C 0.6489(3) 0.8193(5) 0.6080(5) 0.053(2) Uani 1 1 d . U . . .
C122 C 0.6836(3) 0.8253(5) 0.6009(5) 0.061(2) Uani 1 1 d . U . . .
H44 H 0.6936 0.7945 0.5837 0.073 Uiso 1 1 calc R U . . .
C123 C 0.7032(3) 0.8732(5) 0.6174(6) 0.070(3) Uani 1 1 d . U . . .
H45 H 0.7264 0.8744 0.6120 0.084 Uiso 1 1 calc R U . . .
C124 C 0.6905(3) 0.9194(5) 0.6414(6) 0.069(3) Uani 1 1 d . U . . .
C125 C 0.6569(4) 0.9138(5) 0.6485(7) 0.077(3) Uani 1 1 d . U . . .
H46 H 0.6467 0.9452 0.6642 0.092 Uiso 1 1 calc R U . . .
C126 C 0.6377(3) 0.8664(5) 0.6345(6) 0.066(3) Uani 1 1 d . U . . .
H47 H 0.6152 0.8654 0.6433 0.079 Uiso 1 1 calc R U . . .
C127 C 0.7135(5) 0.9713(6) 0.6580(7) 0.094(4) Uani 1 1 d . U . . .
C128 C 0.7476(4) 0.9603(6) 0.7144(7) 0.096(4) Uani 1 1 d . U . . .
H48 H 0.7620 0.9945 0.7243 0.115 Uiso 1 1 calc R U . . .
H49 H 0.7423 0.9483 0.7568 0.115 Uiso 1 1 calc R U . . .
H50 H 0.7609 0.9308 0.6995 0.115 Uiso 1 1 calc R U . . .
C129 C 0.7228(6) 0.9899(7) 0.5906(8) 0.125(6) Uani 1 1 d . U . . .
H51 H 0.7005 0.9974 0.5527 0.150 Uiso 1 1 calc R U . . .
H52 H 0.7374 1.0239 0.6007 0.150 Uiso 1 1 calc R U . . .
H53 H 0.7361 0.9600 0.5764 0.150 Uiso 1 1 calc R U . . .
C130 C 0.6942(6) 1.0202(7) 0.6813(11) 0.139(6) Uani 1 1 d . U . . .
H54 H 0.6716 1.0282 0.6447 0.166 Uiso 1 1 calc R U . . .
H55 H 0.6892 1.0101 0.7246 0.166 Uiso 1 1 calc R U . . .
H56 H 0.7095 1.0535 0.6894 0.166 Uiso 1 1 calc R U . . .
C131 C 0.6394(3) 0.7264(5) 0.6598(5) 0.061(2) Uani 1 1 d . U . . .
C132 C 0.6726(3) 0.7304(5) 0.7099(5) 0.067(3) Uani 1 1 d . U . . .
H57 H 0.6889 0.7584 0.7054 0.080 Uiso 1 1 calc R U . . .
C133 C 0.6825(4) 0.6950(6) 0.7657(5) 0.080(3) Uani 1 1 d . U . . .
H58 H 0.7056 0.6997 0.7988 0.095 Uiso 1 1 calc R U . . .
C134 C 0.6623(5) 0.6551(6) 0.7764(6) 0.091(4) Uani 1 1 d . U . . .
C135 C 0.6288(5) 0.6495(7) 0.7274(7) 0.099(4) Uani 1 1 d . U . . .
H59 H 0.6133 0.6209 0.7333 0.118 Uiso 1 1 calc R U . . .
C136 C 0.6175(4) 0.6840(6) 0.6708(6) 0.088(4) Uani 1 1 d . U . . .
H60 H 0.5943 0.6790 0.6384 0.106 Uiso 1 1 calc R U . . .
C137 C 0.6771(5) 0.6177(6) 0.8420(7) 0.109(5) Uani 1 1 d D U . . .
C138 C 0.7174(5) 0.6273(8) 0.8816(9) 0.162(7) Uani 1 1 d D U . . .
H61 H 0.7210 0.6659 0.8984 0.195 Uiso 1 1 calc R U . . .
H62 H 0.7250 0.6017 0.9215 0.195 Uiso 1 1 calc R U . . .
H63 H 0.7315 0.6203 0.8500 0.195 Uiso 1 1 calc R U . . .
C139 C 0.6616(6) 0.6381(7) 0.8963(7) 0.125(6) Uani 1 1 d . U . . .
H64 H 0.6639 0.6788 0.8999 0.150 Uiso 1 1 calc R U . . .
H65 H 0.6362 0.6277 0.8833 0.150 Uiso 1 1 calc R U . . .
H66 H 0.6745 0.6212 0.9414 0.150 Uiso 1 1 calc R U . . .
C140 C 0.6782(7) 0.5595(6) 0.8228(10) 0.163(8) Uani 1 1 d D U . . .
H67 H 0.6896 0.5565 0.7860 0.196 Uiso 1 1 calc R U . . .
H68 H 0.6921 0.5381 0.8638 0.196 Uiso 1 1 calc R U . . .
H69 H 0.6538 0.5447 0.8057 0.196 Uiso 1 1 calc R U . . .
C211 C 0.3337(2) 0.8010(4) 0.3290(5) 0.0443(19) Uani 1 1 d . U . . .
C212 C 0.3507(3) 0.8222(4) 0.2835(5) 0.052(2) Uani 1 1 d . U . . .
H70 H 0.3761 0.8248 0.2985 0.063 Uiso 1 1 calc R U . . .
C213 C 0.3318(3) 0.8397(5) 0.2170(5) 0.057(2) Uani 1 1 d . U . . .
H71 H 0.3445 0.8534 0.1871 0.068 Uiso 1 1 calc R U . . .
C214 C 0.2941(3) 0.8377(4) 0.1924(5) 0.054(2) Uani 1 1 d . U . . .
C215 C 0.2775(3) 0.8182(5) 0.2383(5) 0.057(2) Uani 1 1 d . U . . .
H72 H 0.2521 0.8164 0.2238 0.068 Uiso 1 1 calc R U . . .
C216 C 0.2962(2) 0.8012(4) 0.3039(5) 0.056(2) Uani 1 1 d . U . . .
H73 H 0.2833 0.7890 0.3341 0.067 Uiso 1 1 calc R U . . .
C217 C 0.2727(3) 0.8582(5) 0.1193(6) 0.070(3) Uani 1 1 d . U . . .
C218 C 0.2960(5) 0.8822(11) 0.0790(9) 0.152(8) Uani 1 1 d . U . . .
H74 H 0.3138 0.8544 0.0761 0.183 Uiso 1 1 calc R U . . .
H75 H 0.2810 0.8923 0.0318 0.183 Uiso 1 1 calc R U . . .
H76 H 0.3083 0.9156 0.1030 0.183 Uiso 1 1 calc R U . . .
C219 C 0.2532(6) 0.8092(8) 0.0779(8) 0.143(7) Uani 1 1 d . U . . .
H77 H 0.2706 0.7808 0.0746 0.171 Uiso 1 1 calc R U . . .
H78 H 0.2370 0.7932 0.1012 0.171 Uiso 1 1 calc R U . . .
H79 H 0.2394 0.8216 0.0309 0.171 Uiso 1 1 calc R U . . .
C220 C 0.2456(5) 0.9009(8) 0.1236(8) 0.124(6) Uani 1 1 d . U . . .
H80 H 0.2579 0.9332 0.1504 0.148 Uiso 1 1 calc R U . . .
H81 H 0.2318 0.9129 0.0763 0.148 Uiso 1 1 calc R U . . .
H82 H 0.2294 0.8846 0.1467 0.148 Uiso 1 1 calc R U . . .
C221 C 0.3548(2) 0.7142(4) 0.4041(4) 0.0426(18) Uani 1 1 d . U . . .
C222 C 0.3778(2) 0.6864(4) 0.4621(5) 0.052(2) Uani 1 1 d . U . . .
H83 H 0.3929 0.7082 0.4989 0.062 Uiso 1 1 calc R U . . .
C223 C 0.3795(3) 0.6308(5) 0.4683(5) 0.059(2) Uani 1 1 d . U . . .
H84 H 0.3958 0.6143 0.5086 0.071 Uiso 1 1 calc R U . . .
C224 C 0.3572(3) 0.5962(4) 0.4148(5) 0.057(2) Uani 1 1 d . U . . .
C225 C 0.3347(3) 0.6245(4) 0.3570(5) 0.056(2) Uani 1 1 d . U . . .
H85 H 0.3195 0.6032 0.3196 0.067 Uiso 1 1 calc R U . . .
C226 C 0.3338(2) 0.6799(4) 0.3521(5) 0.050(2) Uani 1 1 d . U . . .
H86 H 0.3180 0.6967 0.3113 0.060 Uiso 1 1 calc R U . . .
C227 C 0.3582(4) 0.5324(5) 0.4196(7) 0.078(3) Uani 1 1 d . U . . .
C228 C 0.3242(5) 0.5110(7) 0.4243(15) 0.168(9) Uani 1 1 d . U . . .
H87 H 0.3184 0.5297 0.4627 0.202 Uiso 1 1 calc R U . . .
H88 H 0.3052 0.5184 0.3803 0.202 Uiso 1 1 calc R U . . .
H89 H 0.3262 0.4707 0.4329 0.202 Uiso 1 1 calc R U . . .
C229 C 0.3717(8) 0.5090(7) 0.3640(12) 0.183(11) Uani 1 1 d . U . . .
H90 H 0.3946 0.5266 0.3664 0.220 Uiso 1 1 calc R U . . .
H91 H 0.3751 0.4686 0.3708 0.220 Uiso 1 1 calc R U . . .
H92 H 0.3542 0.5162 0.3182 0.220 Uiso 1 1 calc R U . . .
C230 C 0.3858(5) 0.5105(6) 0.4859(10) 0.120(6) Uani 1 1 d . U . . .
H93 H 0.4098 0.5230 0.4872 0.144 Uiso 1 1 calc R U . . .
H94 H 0.3802 0.5249 0.5270 0.144 Uiso 1 1 calc R U . . .
H95 H 0.3851 0.4696 0.4861 0.144 Uiso 1 1 calc R U . . .
C231 C 0.3341(2) 0.8009(4) 0.4539(4) 0.0418(18) Uani 1 1 d . U . . .
C232 C 0.3186(3) 0.7671(4) 0.4920(5) 0.053(2) Uani 1 1 d . U . . .
H96 H 0.3193 0.7277 0.4868 0.064 Uiso 1 1 calc R U . . .
C233 C 0.3020(3) 0.7891(4) 0.5374(5) 0.054(2) Uani 1 1 d . U . . .
H97 H 0.2920 0.7640 0.5629 0.065 Uiso 1 1 calc R U . . .
C234 C 0.2993(3) 0.8450(5) 0.5474(5) 0.053(2) Uani 1 1 d . U . . .
C235 C 0.3139(3) 0.8794(4) 0.5068(5) 0.060(3) Uani 1 1 d . U . . .
H98 H 0.3129 0.9188 0.5116 0.072 Uiso 1 1 calc R U . . .
C236 C 0.3296(3) 0.8572(4) 0.4598(5) 0.061(3) Uani 1 1 d . U . . .
H99 H 0.3375 0.8819 0.4307 0.073 Uiso 1 1 calc R U . . .
C237 C 0.2830(3) 0.8696(5) 0.6007(6) 0.066(3) Uani 1 1 d D U . . .
C238 C 0.2538(6) 0.8384(10) 0.6055(14) 0.194(10) Uani 1 1 d . U . . .
H100 H 0.2350 0.8383 0.5601 0.232 Uiso 1 1 calc R U . . .
H101 H 0.2615 0.7999 0.6189 0.232 Uiso 1 1 calc R U . . .
H102 H 0.2444 0.8550 0.6408 0.232 Uiso 1 1 calc R U . . .
C239 C 0.3105(5) 0.8688(10) 0.6693(7) 0.144(7) Uani 1 1 d . U . . .
H103 H 0.3314 0.8905 0.6672 0.173 Uiso 1 1 calc R U . . .
H104 H 0.3008 0.8852 0.7042 0.173 Uiso 1 1 calc R U . . .
H105 H 0.3178 0.8301 0.6823 0.173 Uiso 1 1 calc R U . . .
C240 C 0.2746(7) 0.9308(7) 0.5912(10) 0.168(8) Uani 1 1 d D U . . .
H106 H 0.2958 0.9510 0.5881 0.201 Uiso 1 1 calc R U . . .
H107 H 0.2547 0.9366 0.5482 0.201 Uiso 1 1 calc R U . . .
H108 H 0.2679 0.9448 0.6312 0.201 Uiso 1 1 calc R U . . .
C311 C 0.6080(8) 1.0059(17) 0.3266(18) 0.48(3) Uani 1 1 d G U . . .
C312 C 0.6131(9) 1.0245(14) 0.394(2) 0.42(2) Uani 1 1 d DG U . . .
H109 H 0.6175 1.0630 0.4054 0.508 Uiso 1 1 calc R U . . .
C313 C 0.6116(9) 0.987(2) 0.4461(16) 0.37(2) Uani 1 1 d G U . . .
H110 H 0.6151 0.9997 0.4924 0.450 Uiso 1 1 calc R U . . .
C314 C 0.6051(9) 0.9307(18) 0.430(2) 0.43(3) Uani 1 1 d G U . . .
H111 H 0.6042 0.9050 0.4653 0.515 Uiso 1 1 calc R U . . .
C315 C 0.6001(11) 0.9120(13) 0.362(3) 0.43(3) Uani 1 1 d G U . . .
H112 H 0.5956 0.8736 0.3512 0.520 Uiso 1 1 calc R U . . .
C316 C 0.6015(10) 0.9496(19) 0.311(2) 0.48(3) Uani 1 1 d DG U . . .
H113 H 0.5980 0.9369 0.2642 0.574 Uiso 1 1 calc R U . . .
C317 C 0.6094(15) 1.047(3) 0.269(3) 0.60(5) Uani 1 1 d D U . . .
H114 H 0.6150 1.0844 0.2896 0.718 Uiso 1 1 calc R U . . .
H115 H 0.5861 1.0477 0.2329 0.718 Uiso 1 1 calc R U . . .
H116 H 0.6280 1.0352 0.2492 0.718 Uiso 1 1 calc R U . . .
C321 C 0.5384(16) 0.976(4) 0.094(3) 1.16(5) Uani 1 1 d G U . . .
C322 C 0.529(3) 0.922(3) 0.106(5) 1.16(5) Uani 1 1 d DG U . . .
H117 H 0.5389 0.8905 0.0896 1.393 Uiso 1 1 calc R U . . .
C323 C 0.504(3) 0.913(5) 0.141(4) 1.17(5) Uani 1 1 d G U . . .
H118 H 0.4968 0.8763 0.1487 1.403 Uiso 1 1 calc R U . . .
C324 C 0.4884(13) 0.959(8) 0.1639(6) 1.17(5) Uani 1 1 d G U . . .
H119 H 0.4713 0.9530 0.1879 1.405 Uiso 1 1 calc R U . . .
C325 C 0.498(3) 1.013(6) 0.152(5) 1.17(5) Uani 1 1 d G U . . .
H120 H 0.4880 1.0438 0.1681 1.399 Uiso 1 1 calc R U . . .
C326 C 0.523(3) 1.021(3) 0.117(5) 1.16(5) Uani 1 1 d DG U . . .
H121 H 0.5300 1.0580 0.1089 1.390 Uiso 1 1 calc R U . . .
C327 C 0.566(2) 0.985(8) 0.055(4) 1.13(5) Uani 1 1 d D U . . .
H122 H 0.5700 1.0251 0.0510 1.350 Uiso 1 1 calc R U . . .
H123 H 0.5888 0.9671 0.0809 1.350 Uiso 1 1 calc R U . . .
H124 H 0.5572 0.9686 0.0080 1.350 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 1.638(8) . ?
W1 S1 2.360(3) 2_655 ?
W1 S1 2.360(3) . ?
W1 S2 2.379(3) 2_655 ?
W1 S2 2.379(3) . ?
W1B O3B 1.700(10) . ?
W1B S2 2.405(9) 2_655 ?
W1B S2 2.406(9) . ?
W1B S1 2.408(9) 2_655 ?
W1B S1 2.408(9) . ?
S1 C11 1.790(10) . ?
S2 C12 1.785(10) . ?
O1 C17 1.199(12) . ?
O2 C27 1.215(12) . ?
N1 C17 1.348(12) . ?
N1 C16 1.406(12) . ?
N2 C27 1.359(13) . ?
N2 C13 1.404(12) . ?
N3 C31 1.501(17) . ?
N3 C37 1.507(18) . ?
N3 C33 1.510(18) . ?
N3 C35 1.521(18) . ?
N4 C41 1.171(18) . ?
N5 C51 1.320(18) . ?
C11 C16 1.395(14) . ?
C11 C12 1.400(13) . ?
C12 C13 1.386(14) . ?
C13 C14 1.393(14) . ?
C14 C15 1.397(15) . ?
C15 C16 1.395(14) . ?
C17 C18 1.561(14) . ?
C18 C111 1.537(14) . ?
C18 C121 1.540(15) . ?
C18 C131 1.550(14) . ?
C27 C28 1.562(12) . ?
C28 C211 1.540(12) . ?
C28 C231 1.547(11) . ?
C28 C221 1.554(13) . ?
C31 C32 1.484(19) . ?
C33 C34 1.458(17) . ?
C35 C36 1.509(19) . ?
C37 C38 1.475(19) . ?
C41 C42 1.478(18) . ?
C51 C52 1.320(18) 2_656 ?
C51 N5 1.321(18) 2_656 ?
C111 C112 1.360(15) . ?
C111 C116 1.436(13) . ?
C112 C113 1.352(15) . ?
C113 C114 1.396(14) . ?
C114 C115 1.429(15) . ?
C114 C117 1.508(15) . ?
C115 C116 1.319(13) . ?
C117 C120 1.474(18) . ?
C117 C119 1.545(17) . ?
C117 C118 1.549(16) . ?
C121 C126 1.376(15) . ?
C121 C122 1.421(14) . ?
C122 C123 1.365(15) . ?
C123 C124 1.362(17) . ?
C124 C125 1.376(18) . ?
C124 C127 1.510(18) . ?
C125 C126 1.343(17) . ?
C127 C128 1.49(2) . ?
C127 C130 1.54(2) . ?
C127 C129 1.57(2) . ?
C131 C132 1.384(14) . ?
C131 C136 1.389(16) . ?
C132 C133 1.363(15) . ?
C133 C134 1.30(2) . ?
C134 C135 1.38(2) . ?
C134 C137 1.552(17) . ?
C135 C136 1.366(18) . ?
C137 C140 1.449(15) . ?
C137 C139 1.488(19) . ?
C137 C138 1.552(16) . ?
C211 C212 1.386(13) . ?
C211 C216 1.401(12) . ?
C212 C213 1.380(13) . ?
C213 C214 1.406(14) . ?
C214 C215 1.368(14) . ?
C214 C217 1.531(14) . ?
C215 C216 1.360(13) . ?
C217 C220 1.497(17) . ?
C217 C219 1.50(2) . ?
C217 C218 1.51(2) . ?
C221 C226 1.383(13) . ?
C221 C222 1.403(13) . ?
C222 C223 1.335(14) . ?
C223 C224 1.423(15) . ?
C224 C225 1.399(15) . ?
C224 C227 1.531(16) . ?
C225 C226 1.331(14) . ?
C227 C228 1.46(2) . ?
C227 C229 1.49(2) . ?
C227 C230 1.53(2) . ?
C231 C236 1.370(14) . ?
C231 C232 1.379(13) . ?
C232 C233 1.380(12) . ?
C233 C234 1.363(14) . ?
C234 C235 1.400(14) . ?
C234 C237 1.527(13) . ?
C235 C236 1.385(13) . ?
C237 C238 1.40(2) . ?
C237 C239 1.465(19) . ?
C237 C240 1.500(15) . ?
C311 C312 1.3900 . ?
C311 C316 1.3900 . ?
C311 C317 1.529(16) . ?
C312 C313 1.3900 . ?
C313 C314 1.3900 . ?
C314 C315 1.3900 . ?
C315 C316 1.3900 . ?
C321 C322 1.3900 . ?
C321 C326 1.3900 . ?
C321 C327 1.540(16) . ?
C322 C323 1.3900 . ?
C323 C324 1.3900 . ?
C324 C325 1.3900 . ?
C325 C326 1.3900 . ?

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 S1 107.40(10) . 2_655 ?
O3 W1 S1 107.39(10) . . ?
S1 W1 S1 145.21(19) 2_655 . ?
O3 W1 S2 108.09(9) . 2_655 ?
S1 W1 S2 83.66(9) 2_655 2_655 ?
S1 W1 S2 85.68(9) . 2_655 ?
O3 W1 S2 108.09(9) . . ?
S1 W1 S2 85.68(9) 2_655 . ?
S1 W1 S2 83.66(9) . . ?
S2 W1 S2 143.82(18) 2_655 . ?
O3B W1B S2 109.9(6) . 2_655 ?
O3B W1B S2 109.9(6) . . ?
S2 W1B S2 140.2(12) 2_655 . ?
O3B W1B S1 110.7(6) . 2_655 ?
S2 W1B S1 82.1(4) 2_655 2_655 ?
S2 W1B S1 84.1(4) . 2_655 ?
O3B W1B S1 110.7(6) . . ?
S2 W1B S1 84.1(4) 2_655 . ?
S2 W1B S1 82.1(4) . . ?
S1 W1B S1 138.5(11) 2_655 . ?
C11 S1 W1 107.7(3) . . ?
C11 S1 W1B 100.9(4) . . ?
C12 S2 W1 107.7(3) . . ?
C12 S2 W1B 100.4(4) . . ?
C17 N1 C16 128.1(9) . . ?
C27 N2 C13 124.5(9) . . ?
C31 N3 C37 110.5(12) . . ?
C31 N3 C33 109.8(12) . . ?
C37 N3 C33 109.6(13) . . ?
C31 N3 C35 109.7(14) . . ?
C37 N3 C35 109.1(12) . . ?
C33 N3 C35 108.1(12) . . ?
C16 C11 C12 120.5(9) . . ?
C16 C11 S1 119.8(7) . . ?
C12 C11 S1 119.6(7) . . ?
C13 C12 C11 120.2(9) . . ?
C13 C12 S2 120.0(7) . . ?
C11 C12 S2 119.3(8) . . ?
C12 C13 C14 119.5(9) . . ?
C12 C13 N2 119.9(9) . . ?
C14 C13 N2 120.6(9) . . ?
C13 C14 C15 120.0(10) . . ?
C16 C15 C14 120.7(10) . . ?
C11 C16 C15 118.7(9) . . ?
C11 C16 N1 117.9(9) . . ?
C15 C16 N1 123.4(9) . . ?
O1 C17 N1 123.1(10) . . ?
O1 C17 C18 120.0(9) . . ?
N1 C17 C18 116.8(9) . . ?
C111 C18 C121 111.5(8) . . ?
C111 C18 C131 109.3(9) . . ?
C121 C18 C131 110.1(8) . . ?
C111 C18 C17 113.1(8) . . ?
C121 C18 C17 106.9(9) . . ?
C131 C18 C17 105.8(8) . . ?
O2 C27 N2 123.6(9) . . ?
O2 C27 C28 121.2(9) . . ?
N2 C27 C28 115.2(9) . . ?
C211 C28 C231 108.8(7) . . ?
C211 C28 C221 111.1(7) . . ?
C231 C28 C221 110.2(7) . . ?
C211 C28 C27 111.8(7) . . ?
C231 C28 C27 106.6(7) . . ?
C221 C28 C27 108.2(7) . . ?
C32 C31 N3 119.2(15) . . ?
C34 C33 N3 121.6(16) . . ?
C36 C35 N3 114.4(17) . . ?
C38 C37 N3 119.4(18) . . ?
N4 C41 C42 164(6) . . ?
C52 C51 N5 162.4 2_656 . ?
C52 C51 N5 0.0 2_656 2_656 ?
N5 C51 N5 162(10) . 2_656 ?
C112 C111 C116 114.4(9) . . ?
C112 C111 C18 125.5(9) . . ?
C116 C111 C18 120.1(9) . . ?
C113 C112 C111 123.8(9) . . ?
C112 C113 C114 122.3(11) . . ?
C113 C114 C115 114.8(9) . . ?
C113 C114 C117 123.4(10) . . ?
C115 C114 C117 121.8(9) . . ?
C116 C115 C114 121.6(9) . . ?
C115 C116 C111 123.1(9) . . ?
C120 C117 C114 113.2(10) . . ?
C120 C117 C119 106.6(12) . . ?
C114 C117 C119 109.5(9) . . ?
C120 C117 C118 110.6(12) . . ?
C114 C117 C118 109.4(10) . . ?
C119 C117 C118 107.4(10) . . ?
C126 C121 C122 112.8(10) . . ?
C126 C121 C18 125.3(10) . . ?
C122 C121 C18 121.7(9) . . ?
C123 C122 C121 123.2(11) . . ?
C124 C123 C122 121.9(11) . . ?
C123 C124 C125 115.2(12) . . ?
C123 C124 C127 119.2(12) . . ?
C125 C124 C127 125.7(13) . . ?
C126 C125 C124 123.7(12) . . ?
C125 C126 C121 123.2(11) . . ?
C128 C127 C124 110.9(12) . . ?
C128 C127 C130 108.2(14) . . ?
C124 C127 C130 112.1(14) . . ?
C128 C127 C129 108.3(14) . . ?
C124 C127 C129 108.9(11) . . ?
C130 C127 C129 108.3(14) . . ?
C132 C131 C136 115.0(11) . . ?
C132 C131 C18 122.4(10) . . ?
C136 C131 C18 122.4(10) . . ?
C133 C132 C131 121.4(12) . . ?
C134 C133 C132 124.0(14) . . ?
C133 C134 C135 116.5(12) . . ?
C133 C134 C137 118.5(15) . . ?
C135 C134 C137 125.0(16) . . ?
C136 C135 C134 121.9(14) . . ?
C135 C136 C131 121.2(13) . . ?
C140 C137 C139 124.4(16) . . ?
C140 C137 C134 111.3(12) . . ?
C139 C137 C134 107.8(12) . . ?
C140 C137 C138 99.6(12) . . ?
C139 C137 C138 99.0(14) . . ?
C134 C137 C138 113.9(14) . . ?
C212 C211 C216 115.3(8) . . ?
C212 C211 C28 124.2(8) . . ?
C216 C211 C28 120.5(8) . . ?
C213 C212 C211 121.9(9) . . ?
C212 C213 C214 121.5(9) . . ?
C215 C214 C213 116.3(9) . . ?
C215 C214 C217 121.6(10) . . ?
C213 C214 C217 122.1(9) . . ?
C216 C215 C214 122.1(9) . . ?
C215 C216 C211 122.8(9) . . ?
C220 C217 C219 108.5(14) . . ?
C220 C217 C218 109.2(14) . . ?
C219 C217 C218 106.7(15) . . ?
C220 C217 C214 110.6(10) . . ?
C219 C217 C214 108.4(11) . . ?
C218 C217 C214 113.2(10) . . ?
C226 C221 C222 115.2(9) . . ?
C226 C221 C28 124.9(8) . . ?
C222 C221 C28 119.8(8) . . ?
C223 C222 C221 123.5(9) . . ?
C222 C223 C224 120.5(10) . . ?
C225 C224 C223 115.4(9) . . ?
C225 C224 C227 122.2(10) . . ?
C223 C224 C227 122.4(10) . . ?
C226 C225 C224 122.7(10) . . ?
C225 C226 C221 122.7(9) . . ?
C228 C227 C229 117.4(18) . . ?
C228 C227 C230 103.8(14) . . ?
C229 C227 C230 102.0(15) . . ?
C228 C227 C224 110.4(12) . . ?
C229 C227 C224 109.7(11) . . ?
C230 C227 C224 113.3(11) . . ?
C236 C231 C232 116.0(8) . . ?
C236 C231 C28 119.5(8) . . ?
C232 C231 C28 124.4(8) . . ?
C231 C232 C233 121.6(9) . . ?
C234 C233 C232 123.2(9) . . ?
C233 C234 C235 115.2(9) . . ?
C233 C234 C237 123.5(9) . . ?
C235 C234 C237 121.2(10) . . ?
C236 C235 C234 121.5(10) . . ?
C231 C236 C235 122.2(9) . . ?
C238 C237 C239 107.9(17) . . ?
C238 C237 C240 112.3(16) . . ?
C239 C237 C240 101.6(15) . . ?
C238 C237 C234 111.9(11) . . ?
C239 C237 C234 108.0(10) . . ?
C240 C237 C234 114.3(9) . . ?
C312 C311 C316 120.0 . . ?
C312 C311 C317 120.3(11) . . ?
C316 C311 C317 119.7(11) . . ?
C311 C312 C313 120.0 . . ?
C312 C313 C314 120.0 . . ?
C315 C314 C313 120.0 . . ?
C316 C315 C314 120.0 . . ?
C315 C316 C311 120.0 . . ?
C322 C321 C326 120.0 . . ?
C322 C321 C327 120.0(11) . . ?
C326 C321 C327 120.0(11) . . ?
C323 C322 C321 120.0 . . ?
C324 C323 C322 120.0 . . ?
C323 C324 C325 120.0 . . ?
C326 C325 C324 120.0 . . ?
C325 C326 C321 120.0 . . ?

_refine_diff_density_max         2.948
_refine_diff_density_min         -2.106
_refine_diff_density_rms         0.135

_shelxl_version_number           2014/6
# start Validation Reply Form
# Alert A
_vrf_PLAT601_1-W-4toluene-3CH3CN-H2O 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 219 Ang3
RESPONSE: A large void remained but any significant feature could not be found.
;
# Alert B
_vrf_PLAT019_1-W-4toluene-3CH3CN-H2O 
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0 0.973 Report
RESPONSE: The spots were broad therefore overlapped at the higher angle. 
Initial setting indicated a satisfied completeness but the final data set 
showed the value. Because the reflections at the higher angle were weak or 
disappeared, the higher can be cut off, which should result in a satisfied 
completeness.
;
_vrf_PLAT242_1-W-4toluene-3CH3CN-H2O 
;
PROBLEM: Low Ueq as Compared to Neighbors for ..... C227 Check
PROBLEM: Low Ueq as Compared to Neighbors for ..... C237 Check
RESPONSE: This atom is the quaternary carbon of tert-butyl group. The motion 
is significantly smaller than the neighboring methyl groups.
;
_vrf_PLAT342_1-W-4toluene-3CH3CN-H2O 
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0332 Ang.
RESPONSE: Poor quality of the reflections resulted in large R values and the 
low precision. 
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene, acetonitrile'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Efflorescent'
_database_code_depnum_ccdc_archive 'CCDC 1006104'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2-W-5(CH3CN)
_audit_creation_date             2014-08-0
_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
;
(NEt4)2[WO2{S2C6H2[NHCOC(C6H4-t-Bu)3]2}2]-5(CH3CN) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C166 H219 N11 O6 S4 W'
_chemical_formula_sum            'C166 H219 N11 O6 S4 W'
_chemical_formula_weight         2776.60

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      orthorhombic
_space_group_IT_number           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'

_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+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, z'

_cell_length_a                   14.503(2)
_cell_length_b                   25.170(5)
_cell_length_c                   21.806(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7960(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200
_cell_measurement_reflns_used    27667
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            reddish-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             2956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.834
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_T_max  0.9213
_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            39616
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.069
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             13726
_reflns_number_gt                7609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.968

_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1777P)²+15.4038P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13726
_refine_ls_number_parameters     804
_refine_ls_number_restraints     603
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.1164
_refine_ls_wR_factor_ref         0.3496
_refine_ls_wR_factor_gt          0.3046
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.053
_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 0.0000 0.5000 0.55151(11) 0.1315(7) Uani 1 2 d S TU P . .
S1 S 0.1024(7) 0.5342(3) 0.4621(3) 0.161(4) Uani 1 1 d . U . . .
S2 S 0.1043(4) 0.4256(3) 0.5372(2) 0.113(2) Uani 1 1 d . U . . .
O1 O 0.384(2) 0.5380(10) 0.3171(12) 0.215(13) Uani 1 1 d . U . . .
O2 O 0.4191(9) 0.3625(6) 0.5485(9) 0.118(5) Uani 1 1 d . U . . .
O3 O 0.0632(14) 0.5418(9) 0.6010(6) 0.154(7) Uani 1 1 d . U . . .
N1 N 0.2544(18) 0.5428(8) 0.3717(9) 0.137(7) Uani 1 1 d . U . . .
H1 H 0.2071 0.5633 0.3803 0.165 Uiso 1 1 calc R U . . .
N2 N 0.2703(11) 0.3623(5) 0.5238(6) 0.081(4) Uani 1 1 d . U . . .
H2 H 0.2189 0.3440 0.5278 0.097 Uiso 1 1 calc R U . . .
N3 N 0.336(2) 0.6019(16) 0.640(2) 0.236(11) Uani 1 1 d D U . . .
N4 N 0.0000 0.5000 0.197(4) 0.33(5) Uani 1 2 d DS TU P . .
N5 N 0.125(7) 0.511(3) 0.767(5) 0.44(5) Uani 1 1 d D U . . .
N6 N 0.307(6) 0.385(5) 0.233(5) 0.52(5) Uani 1 1 d D U . . .
C11 C 0.1928(16) 0.4886(8) 0.4527(11) 0.098(4) Uani 1 1 d . U . . .
C12 C 0.1927(17) 0.4418(8) 0.4888(8) 0.104(6) Uani 1 1 d . U . . .
C13 C 0.2699(16) 0.4084(8) 0.4846(8) 0.095(5) Uani 1 1 d . U . . .
C14 C 0.3428(17) 0.4171(6) 0.4444(9) 0.097(6) Uani 1 1 d . U . . .
H3 H 0.3950 0.3943 0.4428 0.116 Uiso 1 1 calc R U . . .
C15 C 0.3337(18) 0.4637(8) 0.4048(9) 0.109(7) Uani 1 1 d . U . . .
H4 H 0.3811 0.4721 0.3764 0.131 Uiso 1 1 calc R U . . .
C16 C 0.259(2) 0.4943(8) 0.4085(10) 0.116(8) Uani 1 1 d . U . . .
C17 C 0.309(3) 0.5616(12) 0.3273(15) 0.163(9) Uani 1 1 d D U . . .
C18 C 0.2845(14) 0.6148(9) 0.2923(9) 0.150(5) Uani 1 1 d D U . . .
C27 C 0.3446(13) 0.3462(6) 0.5540(10) 0.078(4) Uani 1 1 d . U . . .
C28 C 0.3265(14) 0.2990(7) 0.6006(8) 0.081(3) Uani 1 1 d . U . . .
C31 C 0.253(3) 0.605(2) 0.684(2) 0.248(16) Uani 1 1 d D U . . .
H14 H 0.2068 0.5777 0.6743 0.298 Uiso 1 1 calc R U . . .
H15 H 0.2236 0.6406 0.6818 0.298 Uiso 1 1 calc R U . . .
C32 C 0.297(4) 0.596(4) 0.749(2) 0.42(5) Uani 1 1 d D U . . .
H16 H 0.2487 0.5970 0.7802 0.508 Uiso 1 1 calc R U . . .
H17 H 0.3266 0.5605 0.7497 0.508 Uiso 1 1 calc R U . . .
H18 H 0.3433 0.6230 0.7572 0.508 Uiso 1 1 calc R U . . .
C33 C 0.286(3) 0.614(2) 0.580(2) 0.259(15) Uani 1 1 d D U . . .
H19 H 0.2480 0.6460 0.5860 0.311 Uiso 1 1 calc R U . . .
H20 H 0.2438 0.5841 0.5710 0.311 Uiso 1 1 calc R U . . .
C34 C 0.345(3) 0.6231(19) 0.5221(18) 0.240(18) Uani 1 1 d D U . . .
H21 H 0.3049 0.6304 0.4871 0.288 Uiso 1 1 calc R U . . .
H22 H 0.3863 0.6535 0.5288 0.288 Uiso 1 1 calc R U . . .
H23 H 0.3821 0.5913 0.5138 0.288 Uiso 1 1 calc R U . . .
C35 C 0.408(3) 0.5573(15) 0.639(2) 0.245(14) Uani 1 1 d D U . . .
H24 H 0.4245 0.5463 0.6807 0.294 Uiso 1 1 calc R U . . .
H25 H 0.4642 0.5687 0.6167 0.294 Uiso 1 1 calc R U . . .
C36 C 0.359(4) 0.5120(16) 0.604(3) 0.32(3) Uani 1 1 d D U . . .
H26 H 0.4004 0.4813 0.6012 0.381 Uiso 1 1 calc R U . . .
H27 H 0.3030 0.5018 0.6263 0.381 Uiso 1 1 calc R U . . .
H28 H 0.3424 0.5240 0.5627 0.381 Uiso 1 1 calc R U . . .
C37 C 0.402(3) 0.6490(13) 0.6515(17) 0.238(15) Uani 1 1 d D U . . .
H29 H 0.4391 0.6405 0.6884 0.286 Uiso 1 1 calc R U . . .
H30 H 0.4455 0.6513 0.6165 0.286 Uiso 1 1 calc R U . . .
C38 C 0.359(3) 0.7039(16) 0.661(3) 0.29(3) Uani 1 1 d D U . . .
H31 H 0.4073 0.7302 0.6679 0.347 Uiso 1 1 calc R U . . .
H32 H 0.3236 0.7137 0.6240 0.347 Uiso 1 1 calc R U . . .
H33 H 0.3172 0.7029 0.6962 0.347 Uiso 1 1 calc R U . . .
C41 C 0.0000 0.5000 0.249(4) 0.25(4) Uani 1 2 d DS TU P . .
C42 C 0.0000 0.5000 0.316(4) 0.26(4) Uani 1 2 d DS TU P . .
H5 H -0.0386 0.4708 0.3309 0.315 Uiso 0.5 1 calc R U P . .
H6 H -0.0246 0.5339 0.3309 0.315 Uiso 0.5 1 calc R U P . .
H7 H 0.0632 0.4953 0.3309 0.315 Uiso 0.5 1 calc R U P . .
C51 C 0.115(7) 0.472(4) 0.738(7) 0.48(7) Uani 1 1 d D U . . .
C52 C 0.067(4) 0.425(2) 0.7123(15) 0.23(2) Uani 1 1 d D U . . .
H8 H 0.1068 0.3933 0.7152 0.281 Uiso 1 1 calc R U . . .
H9 H 0.0515 0.4313 0.6692 0.281 Uiso 1 1 calc R U . . .
H10 H 0.0099 0.4182 0.7354 0.281 Uiso 1 1 calc R U . . .
C61 C 0.370(3) 0.408(3) 0.213(3) 0.30(3) Uani 1 1 d D U . . .
C62 C 0.455(2) 0.4399(9) 0.212(3) 0.30(3) Uani 1 1 d D U . . .
H11 H 0.4732 0.4468 0.1694 0.361 Uiso 1 1 calc R U . . .
H12 H 0.4445 0.4737 0.2331 0.361 Uiso 1 1 calc R U . . .
H13 H 0.5042 0.4202 0.2328 0.361 Uiso 1 1 calc R U . . .
C111 C 0.1841(10) 0.6337(7) 0.3040(8) 0.130(6) Uani 1 1 d DG U . . .
C112 C 0.1559(11) 0.6497(7) 0.3621(6) 0.148(8) Uani 1 1 d G U . . .
H34 H 0.1984 0.6494 0.3952 0.178 Uiso 1 1 calc R U . . .
C113 C 0.0655(12) 0.6661(7) 0.3716(6) 0.149(9) Uani 1 1 d G U . . .
H35 H 0.0463 0.6770 0.4113 0.178 Uiso 1 1 calc R U . . .
C114 C 0.0034(10) 0.6666(8) 0.3231(8) 0.150(8) Uani 1 1 d DG U . . .
C115 C 0.0316(13) 0.6506(8) 0.2651(7) 0.153(9) Uani 1 1 d G U . . .
H36 H -0.0109 0.6509 0.2319 0.183 Uiso 1 1 calc R U . . .
C116 C 0.1219(14) 0.6341(7) 0.2555(6) 0.150(8) Uani 1 1 d G U . . .
H37 H 0.1412 0.6232 0.2158 0.180 Uiso 1 1 calc R U . . .
C117 C -0.095(2) 0.6822(17) 0.3343(12) 0.179(10) Uani 1 1 d D U . . .
C118 C -0.126(2) 0.6872(18) 0.3986(14) 0.246(19) Uani 1 1 d D U . . .
H38 H -0.0927 0.6617 0.4241 0.295 Uiso 1 1 calc R U . . .
H39 H -0.1138 0.7233 0.4132 0.295 Uiso 1 1 calc R U . . .
H40 H -0.1925 0.6800 0.4011 0.295 Uiso 1 1 calc R U . . .
C119 C -0.140(4) 0.620(2) 0.327(2) 0.27(2) Uani 1 1 d . U . . .
H41 H -0.1284 0.6066 0.2860 0.323 Uiso 1 1 calc R U . . .
H42 H -0.1113 0.5966 0.3576 0.323 Uiso 1 1 calc R U . . .
H43 H -0.2069 0.6214 0.3347 0.323 Uiso 1 1 calc R U . . .
C120 C -0.136(4) 0.717(2) 0.2865(18) 0.27(3) Uani 1 1 d D U . . .
H44 H -0.1081 0.7083 0.2467 0.320 Uiso 1 1 calc R U . . .
H45 H -0.2026 0.7107 0.2845 0.320 Uiso 1 1 calc R U . . .
H46 H -0.1239 0.7540 0.2967 0.320 Uiso 1 1 calc R U . . .
C121 C 0.3547(15) 0.6572(7) 0.3138(9) 0.145(6) Uani 1 1 d DG U . . .
C122 C 0.3331(12) 0.7105(8) 0.3047(8) 0.165(9) Uani 1 1 d G U . . .
H47 H 0.2751 0.7200 0.2878 0.198 Uiso 1 1 calc R U . . .
C123 C 0.3964(15) 0.7497(6) 0.3203(10) 0.166(10) Uani 1 1 d G U . . .
H48 H 0.3816 0.7860 0.3141 0.200 Uiso 1 1 calc R U . . .
C124 C 0.4813(13) 0.7356(9) 0.3450(11) 0.160(8) Uani 1 1 d DG U . . .
C125 C 0.5030(13) 0.6824(10) 0.3541(11) 0.185(11) Uani 1 1 d G U . . .
H49 H 0.5610 0.6728 0.3710 0.222 Uiso 1 1 calc R U . . .
C126 C 0.4397(17) 0.6432(7) 0.3385(11) 0.174(9) Uani 1 1 d G U . . .
H50 H 0.4545 0.6069 0.3447 0.209 Uiso 1 1 calc R U . . .
C127 C 0.549(2) 0.7799(13) 0.3569(15) 0.181(10) Uani 1 1 d D U . . .
C128 C 0.613(3) 0.792(2) 0.3030(15) 0.237(19) Uani 1 1 d D U . . .
H51 H 0.6550 0.8210 0.3141 0.285 Uiso 1 1 calc R U . . .
H52 H 0.6490 0.7602 0.2928 0.285 Uiso 1 1 calc R U . . .
H53 H 0.5761 0.8026 0.2674 0.285 Uiso 1 1 calc R U . . .
C129 C 0.641(3) 0.774(2) 0.4072(18) 0.29(3) Uani 1 1 d . U . . .
H54 H 0.6757 0.8074 0.4078 0.343 Uiso 1 1 calc R U . . .
H55 H 0.6173 0.7665 0.4484 0.343 Uiso 1 1 calc R U . . .
H56 H 0.6810 0.7450 0.3939 0.343 Uiso 1 1 calc R U . . .
C130 C 0.517(3) 0.8359(17) 0.375(3) 0.23(2) Uani 1 1 d . U . . .
H57 H 0.5710 0.8589 0.3811 0.278 Uiso 1 1 calc R U . . .
H58 H 0.4777 0.8505 0.3431 0.278 Uiso 1 1 calc R U . . .
H59 H 0.4823 0.8339 0.4138 0.278 Uiso 1 1 calc R U . . .
C131 C 0.2997(16) 0.5967(5) 0.2243(5) 0.157(10) Uani 1 1 d DG U . . .
C132 C 0.2600(14) 0.5506(5) 0.2014(8) 0.150(8) Uani 1 1 d G U . . .
H60 H 0.2299 0.5265 0.2284 0.180 Uiso 1 1 calc R U . . .
C133 C 0.2645(14) 0.5395(6) 0.1390(8) 0.148(8) Uani 1 1 d G U . . .
H61 H 0.2374 0.5079 0.1234 0.178 Uiso 1 1 calc R U . . .
C134 C 0.3086(17) 0.5746(6) 0.0996(5) 0.165(13) Uani 1 1 d G U . . .
C135 C 0.3483(15) 0.6208(5) 0.1225(6) 0.130(9) Uani 1 1 d G U . . .
H62 H 0.3784 0.6448 0.0955 0.156 Uiso 1 1 calc R U . . .
C136 C 0.3438(14) 0.6319(5) 0.1849(6) 0.134(9) Uani 1 1 d G U . . .
H63 H 0.3709 0.6635 0.2005 0.161 Uiso 1 1 calc R U . . .
C137 C 0.308(2) 0.5653(10) 0.0261(13) 0.162(10) Uani 1 1 d D U . . .
C138 C 0.402(2) 0.5577(17) 0.0066(16) 0.215(15) Uani 1 1 d D U . . .
H64 H 0.4401 0.5873 0.0212 0.258 Uiso 1 1 calc R U . . .
H65 H 0.4258 0.5243 0.0236 0.258 Uiso 1 1 calc R U . . .
H66 H 0.4046 0.5562 -0.0383 0.258 Uiso 1 1 calc R U . . .
C139 C 0.276(4) 0.6138(15) -0.0098(19) 0.30(3) Uani 1 1 d D U . . .
H67 H 0.2116 0.6217 0.0009 0.365 Uiso 1 1 calc R U . . .
H68 H 0.3147 0.6443 0.0004 0.365 Uiso 1 1 calc R U . . .
H69 H 0.2800 0.6064 -0.0539 0.365 Uiso 1 1 calc R U . . .
C140 C 0.250(3) 0.5223(16) 0.005(2) 0.27(2) Uani 1 1 d D U . . .
H70 H 0.1868 0.5284 0.0190 0.319 Uiso 1 1 calc R U . . .
H71 H 0.2518 0.5206 -0.0396 0.319 Uiso 1 1 calc R U . . .
H72 H 0.2730 0.4887 0.0223 0.319 Uiso 1 1 calc R U . . .
C211 C 0.3485(16) 0.3205(7) 0.6647(8) 0.089(5) Uani 1 1 d . U . . .
C212 C 0.333(2) 0.3753(9) 0.6775(9) 0.121(8) Uani 1 1 d . U . . .
H73 H 0.3179 0.3979 0.6441 0.145 Uiso 1 1 calc R U . . .
C213 C 0.339(2) 0.3979(10) 0.7352(10) 0.127(8) Uani 1 1 d . U . . .
H74 H 0.3238 0.4340 0.7427 0.153 Uiso 1 1 calc R U . . .
C214 C 0.369(2) 0.3630(13) 0.7825(10) 0.134(8) Uani 1 1 d . U . . .
C215 C 0.388(2) 0.3083(12) 0.7708(10) 0.136(9) Uani 1 1 d . U . . .
H75 H 0.4050 0.2852 0.8034 0.163 Uiso 1 1 calc R U . . .
C216 C 0.3811(16) 0.2889(10) 0.7108(10) 0.107(6) Uani 1 1 d . U . . .
H76 H 0.3993 0.2535 0.7020 0.129 Uiso 1 1 calc R U . . .
C217 C 0.387(2) 0.3802(16) 0.8511(13) 0.184(12) Uani 1 1 d D U . . .
C218 C 0.402(4) 0.4369(16) 0.8536(15) 0.26(2) Uani 1 1 d D U . . .
H77 H 0.4556 0.4463 0.8288 0.310 Uiso 1 1 calc R U . . .
H78 H 0.3472 0.4553 0.8375 0.310 Uiso 1 1 calc R U . . .
H79 H 0.4121 0.4477 0.8962 0.310 Uiso 1 1 calc R U . . .
C219 C 0.309(4) 0.359(3) 0.886(2) 0.30(2) Uani 1 1 d D U . . .
H80 H 0.3060 0.3206 0.8806 0.365 Uiso 1 1 calc R U . . .
H81 H 0.3166 0.3678 0.9293 0.365 Uiso 1 1 calc R U . . .
H82 H 0.2517 0.3753 0.8706 0.365 Uiso 1 1 calc R U . . .
C220 C 0.476(4) 0.363(2) 0.876(2) 0.28(2) Uani 1 1 d D U . . .
H83 H 0.4774 0.3237 0.8770 0.339 Uiso 1 1 calc R U . . .
H84 H 0.5256 0.3756 0.8491 0.339 Uiso 1 1 calc R U . . .
H85 H 0.4840 0.3769 0.9171 0.339 Uiso 1 1 calc R U . . .
C221 C 0.2261(13) 0.2798(5) 0.5997(7) 0.071(3) Uani 1 1 d . U . . .
C222 C 0.1662(15) 0.2860(6) 0.6478(8) 0.083(4) Uani 1 1 d . U . . .
H86 H 0.1876 0.3024 0.6843 0.100 Uiso 1 1 calc R U . . .
C223 C 0.0772(19) 0.2695(11) 0.6449(11) 0.116(7) Uani 1 1 d . U . . .
H87 H 0.0415 0.2703 0.6814 0.140 Uiso 1 1 calc R U . . .
C224 C 0.0350(13) 0.2514(6) 0.5909(10) 0.085(4) Uani 1 1 d D U . . .
C225 C 0.0966(15) 0.2455(7) 0.5418(10) 0.090(4) Uani 1 1 d . U . . .
H88 H 0.0728 0.2329 0.5039 0.109 Uiso 1 1 calc R U . . .
C226 C 0.1858(11) 0.2565(6) 0.5448(9) 0.082(4) Uani 1 1 d . U . . .
H89 H 0.2241 0.2489 0.5106 0.099 Uiso 1 1 calc R U . . .
C227 C -0.0663(15) 0.2309(7) 0.5854(11) 0.116(6) Uani 1 1 d D U . . .
C228 C -0.1164(19) 0.2326(16) 0.6442(14) 0.193(15) Uani 1 1 d D U . . .
H90 H -0.1103 0.2681 0.6624 0.231 Uiso 1 1 calc R U . . .
H91 H -0.1817 0.2249 0.6371 0.231 Uiso 1 1 calc R U . . .
H92 H -0.0905 0.2061 0.6723 0.231 Uiso 1 1 calc R U . . .
C229 C -0.109(2) 0.2722(18) 0.542(2) 0.30(3) Uani 1 1 d D U . . .
H93 H -0.0760 0.2716 0.5028 0.362 Uiso 1 1 calc R U . . .
H94 H -0.1739 0.2640 0.5356 0.362 Uiso 1 1 calc R U . . .
H95 H -0.1031 0.3076 0.5605 0.362 Uiso 1 1 calc R U . . .
C230 C -0.074(2) 0.1774(12) 0.556(2) 0.28(3) Uani 1 1 d D U . . .
H96 H -0.0400 0.1774 0.5173 0.339 Uiso 1 1 calc R U . . .
H97 H -0.0476 0.1505 0.5835 0.339 Uiso 1 1 calc R U . . .
H98 H -0.1389 0.1693 0.5484 0.339 Uiso 1 1 calc R U . . .
C231 C 0.3918(8) 0.2500(4) 0.5845(6) 0.094(5) Uani 1 1 d G U . . .
C232 C 0.3651(8) 0.1983(4) 0.5981(7) 0.111(6) Uani 1 1 d G U . . .
H99 H 0.3047 0.1914 0.6130 0.133 Uiso 1 1 calc R U . . .
C233 C 0.4267(9) 0.1566(4) 0.5898(6) 0.098(5) Uani 1 1 d G U . . .
H100 H 0.4084 0.1212 0.5991 0.117 Uiso 1 1 calc R U . . .
C234 C 0.5150(9) 0.1666(5) 0.5680(9) 0.126(8) Uani 1 1 d DG U . . .
C235 C 0.5417(8) 0.2183(6) 0.5544(11) 0.185(11) Uani 1 1 d G U . . .
H101 H 0.6021 0.2252 0.5394 0.223 Uiso 1 1 calc R U . . .
C236 C 0.4801(8) 0.2600(4) 0.5626(7) 0.171(10) Uani 1 1 d G U . . .
H102 H 0.4984 0.2953 0.5533 0.205 Uiso 1 1 calc R U . . .
C237 C 0.5848(17) 0.1203(10) 0.5636(11) 0.137(8) Uani 1 1 d D U . . .
C238 C 0.539(2) 0.0719(10) 0.533(2) 0.173(13) Uani 1 1 d . U . . .
H103 H 0.5131 0.0825 0.4932 0.208 Uiso 1 1 calc R U . . .
H104 H 0.5846 0.0438 0.5268 0.208 Uiso 1 1 calc R U . . .
H105 H 0.4891 0.0586 0.5593 0.208 Uiso 1 1 calc R U . . .
C239 C 0.659(2) 0.1333(8) 0.5151(18) 0.186(15) Uani 1 1 d D U . . .
H106 H 0.6294 0.1429 0.4763 0.223 Uiso 1 1 calc R U . . .
H107 H 0.6971 0.1631 0.5294 0.223 Uiso 1 1 calc R U . . .
H108 H 0.6986 0.1021 0.5087 0.223 Uiso 1 1 calc R U . . .
C240 C 0.624(4) 0.105(2) 0.6239(17) 0.28(3) Uani 1 1 d D U . . .
H109 H 0.6532 0.1364 0.6428 0.339 Uiso 1 1 calc R U . . .
H110 H 0.5749 0.0921 0.6507 0.339 Uiso 1 1 calc R U . . .
H111 H 0.6705 0.0773 0.6182 0.339 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 1.76(2) . ?
W1 O3 1.76(2) 4_565 ?
W1 S2 2.428(5) . ?
W1 S2 2.428(5) 4_565 ?
W1 S1 2.598(8) 4_565 ?
W1 S1 2.598(8) . ?
S1 C11 1.76(2) . ?
S2 C12 1.71(2) . ?
O1 C17 1.26(3) . ?
O2 C27 1.162(19) . ?
N1 C17 1.33(3) . ?
N1 C16 1.46(3) . ?
N1 H1 0.8800 . ?
N2 C27 1.33(2) . ?
N2 C13 1.44(2) . ?
N2 H2 0.8800 . ?
N3 C33 1.52(3) . ?
N3 C35 1.53(3) . ?
N3 C31 1.54(3) . ?
N3 C37 1.55(3) . ?
N4 C41 1.14(3) . ?
N5 C51 1.19(3) . ?
N6 C61 1.18(3) . ?
C11 C16 1.37(3) . ?
C11 C12 1.42(3) . ?
C12 C13 1.40(3) . ?
C13 C14 1.39(3) . ?
C14 C15 1.46(2) . ?
C14 H3 0.9500 . ?
C15 C16 1.33(3) . ?
C15 H4 0.9500 . ?
C17 C18 1.58(2) . ?
C18 C121 1.55(2) . ?
C18 C111 1.553(17) . ?
C18 C131 1.56(2) . ?
C27 C28 1.58(2) . ?
C28 C211 1.53(3) . ?
C28 C221 1.53(3) . ?
C28 C231 1.594(19) . ?
C31 C32 1.57(3) . ?
C31 H14 0.9900 . ?
C31 H15 0.9900 . ?
C32 H16 0.9800 . ?
C32 H17 0.9800 . ?
C32 H18 0.9800 . ?
C33 C34 1.53(3) . ?
C33 H19 0.9900 . ?
C33 H20 0.9900 . ?
C34 H21 0.9800 . ?
C34 H22 0.9800 . ?
C34 H23 0.9800 . ?
C35 C36 1.54(3) . ?
C35 H24 0.9900 . ?
C35 H25 0.9900 . ?
C36 H26 0.9800 . ?
C36 H27 0.9800 . ?
C36 H28 0.9800 . ?
C37 C38 1.53(3) . ?
C37 H29 0.9900 . ?
C37 H30 0.9900 . ?
C38 H31 0.9800 . ?
C38 H32 0.9800 . ?
C38 H33 0.9800 . ?
C41 C42 1.46(3) . ?
C42 H5 0.9800 . ?
C42 H6 0.9800 . ?
C42 H7 0.9800 . ?
C51 C52 1.49(3) . ?
C52 H8 0.9800 . ?
C52 H9 0.9800 . ?
C52 H10 0.9800 . ?
C61 C62 1.46(3) . ?
C62 H11 0.9800 . ?
C62 H12 0.9800 . ?
C62 H13 0.9800 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 H34 0.9500 . ?
C113 C114 1.3900 . ?
C113 H35 0.9500 . ?
C114 C115 1.3900 . ?
C114 C117 1.50(2) . ?
C115 C116 1.3900 . ?
C115 H36 0.9500 . ?
C116 H37 0.9500 . ?
C117 C118 1.48(2) . ?
C117 C120 1.48(3) . ?
C117 C119 1.70(6) . ?
C118 H38 0.9800 . ?
C118 H39 0.9800 . ?
C118 H40 0.9800 . ?
C119 H41 0.9800 . ?
C119 H42 0.9800 . ?
C119 H43 0.9800 . ?
C120 H44 0.9800 . ?
C120 H45 0.9800 . ?
C120 H46 0.9800 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H47 0.9500 . ?
C123 C124 1.3900 . ?
C123 H48 0.9500 . ?
C124 C125 1.3900 . ?
C124 C127 1.51(2) . ?
C125 C126 1.3900 . ?
C125 H49 0.9500 . ?
C126 H50 0.9500 . ?
C127 C128 1.53(3) . ?
C127 C130 1.54(5) . ?
C127 C129 1.73(5) . ?
C128 H51 0.9800 . ?
C128 H52 0.9800 . ?
C128 H53 0.9800 . ?
C129 H54 0.9800 . ?
C129 H55 0.9800 . ?
C129 H56 0.9800 . ?
C130 H57 0.9800 . ?
C130 H58 0.9800 . ?
C130 H59 0.9800 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C132 H60 0.9500 . ?
C133 C134 1.3900 . ?
C133 H61 0.9500 . ?
C134 C135 1.3900 . ?
C134 C137 1.62(3) . ?
C135 C136 1.3900 . ?
C135 H62 0.9500 . ?
C136 H63 0.9500 . ?
C137 C138 1.44(3) . ?
C137 C140 1.44(2) . ?
C137 C139 1.52(3) . ?
C138 H64 0.9800 . ?
C138 H65 0.9800 . ?
C138 H66 0.9800 . ?
C139 H67 0.9800 . ?
C139 H68 0.9800 . ?
C139 H69 0.9800 . ?
C140 H70 0.9800 . ?
C140 H71 0.9800 . ?
C140 H72 0.9800 . ?
C211 C216 1.37(3) . ?
C211 C212 1.42(3) . ?
C212 C213 1.38(3) . ?
C212 H73 0.9500 . ?
C213 C214 1.42(4) . ?
C213 H74 0.9500 . ?
C214 C215 1.43(4) . ?
C214 C217 1.58(4) . ?
C215 C216 1.40(3) . ?
C215 H75 0.9500 . ?
C216 H76 0.9500 . ?
C217 C218 1.44(3) . ?
C217 C219 1.46(3) . ?
C217 C220 1.46(3) . ?
C218 H77 0.9800 . ?
C218 H78 0.9800 . ?
C218 H79 0.9800 . ?
C219 H80 0.9800 . ?
C219 H81 0.9800 . ?
C219 H82 0.9800 . ?
C220 H83 0.9800 . ?
C220 H84 0.9800 . ?
C220 H85 0.9800 . ?
C221 C222 1.37(2) . ?
C221 C226 1.46(2) . ?
C222 C223 1.36(3) . ?
C222 H86 0.9500 . ?
C223 C224 1.40(3) . ?
C223 H87 0.9500 . ?
C224 C225 1.40(3) . ?
C224 C227 1.56(2) . ?
C225 C226 1.32(2) . ?
C225 H88 0.9500 . ?
C226 H89 0.9500 . ?
C227 C228 1.47(2) . ?
C227 C230 1.49(2) . ?
C227 C229 1.53(4) . ?
C228 H90 0.9800 . ?
C228 H91 0.9800 . ?
C228 H92 0.9800 . ?
C229 H93 0.9800 . ?
C229 H94 0.9800 . ?
C229 H95 0.9800 . ?
C230 H96 0.9800 . ?
C230 H97 0.9800 . ?
C230 H98 0.9800 . ?
C231 C232 1.3900 . ?
C231 C236 1.3900 . ?
C232 C233 1.3900 . ?
C232 H99 0.9500 . ?
C233 C234 1.3900 . ?
C233 H100 0.9500 . ?
C234 C235 1.3900 . ?
C234 C237 1.547(18) . ?
C235 C236 1.3900 . ?
C235 H101 0.9500 . ?
C236 H102 0.9500 . ?
C237 C240 1.48(2) . ?
C237 C238 1.54(4) . ?
C237 C239 1.55(2) . ?
C238 H103 0.9800 . ?
C238 H104 0.9800 . ?
C238 H105 0.9800 . ?
C239 H106 0.9800 . ?
C239 H107 0.9800 . ?
C239 H108 0.9800 . ?
C240 H109 0.9800 . ?
C240 H110 0.9800 . ?
C240 H111 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 O3 104.5(13) . 4_565 ?
O3 W1 S2 102.4(5) . . ?
O3 W1 S2 86.7(5) 4_565 . ?
O3 W1 S2 86.7(5) . 4_565 ?
O3 W1 S2 102.4(5) 4_565 4_565 ?
S2 W1 S2 165.2(2) . 4_565 ?
O3 W1 S1 162.6(6) . 4_565 ?
O3 W1 S1 88.0(7) 4_565 4_565 ?
S2 W1 S1 90.2(2) . 4_565 ?
S2 W1 S1 78.65(18) 4_565 4_565 ?
O3 W1 S1 88.0(7) . . ?
O3 W1 S1 162.6(6) 4_565 . ?
S2 W1 S1 78.65(18) . . ?
S2 W1 S1 90.2(2) 4_565 . ?
S1 W1 S1 82.7(5) 4_565 . ?
C11 S1 W1 107.3(8) . . ?
C12 S2 W1 111.2(7) . . ?
C17 N1 C16 132(2) . . ?
C17 N1 H1 114.1 . . ?
C16 N1 H1 114.1 . . ?
C27 N2 C13 122.9(17) . . ?
C27 N2 H2 118.6 . . ?
C13 N2 H2 118.6 . . ?
C33 N3 C35 117(4) . . ?
C33 N3 C31 99(3) . . ?
C35 N3 C31 125(4) . . ?
C33 N3 C37 107(4) . . ?
C35 N3 C37 98(2) . . ?
C31 N3 C37 110(3) . . ?
C16 C11 C12 118.6(19) . . ?
C16 C11 S1 122.6(17) . . ?
C12 C11 S1 118.6(18) . . ?
C13 C12 C11 117.4(19) . . ?
C13 C12 S2 119.7(14) . . ?
C11 C12 S2 122.8(16) . . ?
C14 C13 C12 123.6(16) . . ?
C14 C13 N2 119.8(17) . . ?
C12 C13 N2 116.6(17) . . ?
C13 C14 C15 115.4(18) . . ?
C13 C14 H3 122.3 . . ?
C15 C14 H3 122.3 . . ?
C16 C15 C14 120.1(19) . . ?
C16 C15 H4 119.9 . . ?
C14 C15 H4 119.9 . . ?
C15 C16 C11 123.6(18) . . ?
C15 C16 N1 119(2) . . ?
C11 C16 N1 116(2) . . ?
O1 C17 N1 118(2) . . ?
O1 C17 C18 120(2) . . ?
N1 C17 C18 121(3) . . ?
C121 C18 C111 110.8(17) . . ?
C121 C18 C131 113.2(16) . . ?
C111 C18 C131 112.2(17) . . ?
C121 C18 C17 107(2) . . ?
C111 C18 C17 112.9(19) . . ?
C131 C18 C17 100.4(18) . . ?
O2 C27 N2 126.6(18) . . ?
O2 C27 C28 119.0(18) . . ?
N2 C27 C28 114.4(15) . . ?
C211 C28 C221 108.6(15) . . ?
C211 C28 C27 106.6(15) . . ?
C221 C28 C27 112.7(13) . . ?
C211 C28 C231 110.5(14) . . ?
C221 C28 C231 108.5(13) . . ?
C27 C28 C231 110.0(14) . . ?
N3 C31 C32 104(4) . . ?
N3 C31 H14 110.9 . . ?
C32 C31 H14 110.9 . . ?
N3 C31 H15 110.9 . . ?
C32 C31 H15 110.9 . . ?
H14 C31 H15 108.9 . . ?
C31 C32 H16 109.5 . . ?
C31 C32 H17 109.5 . . ?
H16 C32 H17 109.5 . . ?
C31 C32 H18 109.5 . . ?
H16 C32 H18 109.5 . . ?
H17 C32 H18 109.5 . . ?
N3 C33 C34 118(4) . . ?
N3 C33 H19 107.8 . . ?
C34 C33 H19 107.8 . . ?
N3 C33 H20 107.8 . . ?
C34 C33 H20 107.8 . . ?
H19 C33 H20 107.1 . . ?
C33 C34 H21 109.5 . . ?
C33 C34 H22 109.5 . . ?
H21 C34 H22 109.5 . . ?
C33 C34 H23 109.5 . . ?
H21 C34 H23 109.5 . . ?
H22 C34 H23 109.5 . . ?
N3 C35 C36 104(4) . . ?
N3 C35 H24 111.0 . . ?
C36 C35 H24 111.0 . . ?
N3 C35 H25 111.0 . . ?
C36 C35 H25 111.0 . . ?
H24 C35 H25 109.0 . . ?
C35 C36 H26 109.5 . . ?
C35 C36 H27 109.5 . . ?
H26 C36 H27 109.5 . . ?
C35 C36 H28 109.5 . . ?
H26 C36 H28 109.5 . . ?
H27 C36 H28 109.5 . . ?
C38 C37 N3 117(3) . . ?
C38 C37 H29 108.0 . . ?
N3 C37 H29 108.0 . . ?
C38 C37 H30 108.0 . . ?
N3 C37 H30 108.0 . . ?
H29 C37 H30 107.3 . . ?
C37 C38 H31 109.5 . . ?
C37 C38 H32 109.5 . . ?
H31 C38 H32 109.5 . . ?
C37 C38 H33 109.5 . . ?
H31 C38 H33 109.5 . . ?
H32 C38 H33 109.5 . . ?
N4 C41 C42 180.00(4) . . ?
C41 C42 H5 109.5 . . ?
C41 C42 H6 109.5 . . ?
H5 C42 H6 109.5 . . ?
C41 C42 H7 109.5 . . ?
H5 C42 H7 109.5 . . ?
H6 C42 H7 109.5 . . ?
N5 C51 C52 158(9) . . ?
C51 C52 H8 109.5 . . ?
C51 C52 H9 109.5 . . ?
H8 C52 H9 109.5 . . ?
C51 C52 H10 109.5 . . ?
H8 C52 H10 109.5 . . ?
H9 C52 H10 109.5 . . ?
N6 C61 C62 159(9) . . ?
C61 C62 H11 109.5 . . ?
C61 C62 H12 109.5 . . ?
H11 C62 H12 109.5 . . ?
C61 C62 H13 109.5 . . ?
H11 C62 H13 109.5 . . ?
H12 C62 H13 109.5 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 C18 121.0(13) . . ?
C116 C111 C18 119.0(13) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H34 120.0 . . ?
C111 C112 H34 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H35 120.0 . . ?
C112 C113 H35 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 C117 119.8(16) . . ?
C115 C114 C117 120.2(16) . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H36 120.0 . . ?
C114 C115 H36 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H37 120.0 . . ?
C111 C116 H37 120.0 . . ?
C118 C117 C120 120(3) . . ?
C118 C117 C114 118(3) . . ?
C120 C117 C114 115(3) . . ?
C118 C117 C119 93(3) . . ?
C120 C117 C119 109(4) . . ?
C114 C117 C119 96(3) . . ?
C117 C118 H38 109.5 . . ?
C117 C118 H39 109.5 . . ?
H38 C118 H39 109.5 . . ?
C117 C118 H40 109.5 . . ?
H38 C118 H40 109.5 . . ?
H39 C118 H40 109.5 . . ?
C117 C119 H41 109.5 . . ?
C117 C119 H42 109.5 . . ?
H41 C119 H42 109.5 . . ?
C117 C119 H43 109.5 . . ?
H41 C119 H43 109.5 . . ?
H42 C119 H43 109.5 . . ?
C117 C120 H44 109.5 . . ?
C117 C120 H45 109.5 . . ?
H44 C120 H45 109.5 . . ?
C117 C120 H46 109.5 . . ?
H44 C120 H46 109.5 . . ?
H45 C120 H46 109.5 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 C18 118.2(16) . . ?
C126 C121 C18 121.7(16) . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H47 120.0 . . ?
C123 C122 H47 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H48 120.0 . . ?
C122 C123 H48 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 C127 117(2) . . ?
C125 C124 C127 123(2) . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H49 120.0 . . ?
C124 C125 H49 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H50 120.0 . . ?
C121 C126 H50 120.0 . . ?
C124 C127 C128 114(3) . . ?
C124 C127 C130 121(3) . . ?
C128 C127 C130 102(4) . . ?
C124 C127 C129 123(3) . . ?
C128 C127 C129 92(2) . . ?
C130 C127 C129 98(3) . . ?
C127 C128 H51 109.5 . . ?
C127 C128 H52 109.5 . . ?
H51 C128 H52 109.5 . . ?
C127 C128 H53 109.5 . . ?
H51 C128 H53 109.5 . . ?
H52 C128 H53 109.5 . . ?
C127 C129 H54 109.5 . . ?
C127 C129 H55 109.5 . . ?
H54 C129 H55 109.5 . . ?
C127 C129 H56 109.5 . . ?
H54 C129 H56 109.5 . . ?
H55 C129 H56 109.5 . . ?
C127 C130 H57 109.5 . . ?
C127 C130 H58 109.5 . . ?
H57 C130 H58 109.5 . . ?
C127 C130 H59 109.5 . . ?
H57 C130 H59 109.5 . . ?
H58 C130 H59 109.5 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 C18 121.6(14) . . ?
C136 C131 C18 117.8(13) . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H60 120.0 . . ?
C133 C132 H60 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H61 120.0 . . ?
C132 C133 H61 120.0 . . ?
C133 C134 C135 120.0 . . ?
C133 C134 C137 121.3(15) . . ?
C135 C134 C137 118.5(14) . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H62 120.0 . . ?
C136 C135 H62 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H63 120.0 . . ?
C131 C136 H63 120.0 . . ?
C138 C137 C140 111(2) . . ?
C138 C137 C139 104(2) . . ?
C140 C137 C139 105(2) . . ?
C138 C137 C134 108(3) . . ?
C140 C137 C134 115(3) . . ?
C139 C137 C134 113(2) . . ?
C137 C138 H64 109.5 . . ?
C137 C138 H65 109.5 . . ?
H64 C138 H65 109.5 . . ?
C137 C138 H66 109.5 . . ?
H64 C138 H66 109.5 . . ?
H65 C138 H66 109.5 . . ?
C137 C139 H67 109.5 . . ?
C137 C139 H68 109.5 . . ?
H67 C139 H68 109.5 . . ?
C137 C139 H69 109.5 . . ?
H67 C139 H69 109.5 . . ?
H68 C139 H69 109.5 . . ?
C137 C140 H70 109.5 . . ?
C137 C140 H71 109.5 . . ?
H70 C140 H71 109.5 . . ?
C137 C140 H72 109.5 . . ?
H70 C140 H72 109.5 . . ?
H71 C140 H72 109.5 . . ?
C216 C211 C212 118.3(19) . . ?
C216 C211 C28 122.5(18) . . ?
C212 C211 C28 119.2(16) . . ?
C213 C212 C211 124(2) . . ?
C213 C212 H73 117.8 . . ?
C211 C212 H73 117.8 . . ?
C212 C213 C214 115(2) . . ?
C212 C213 H74 122.5 . . ?
C214 C213 H74 122.5 . . ?
C213 C214 C215 122(2) . . ?
C213 C214 C217 125(3) . . ?
C215 C214 C217 114(3) . . ?
C216 C215 C214 119(2) . . ?
C216 C215 H75 120.4 . . ?
C214 C215 H75 120.4 . . ?
C211 C216 C215 121(2) . . ?
C211 C216 H76 119.7 . . ?
C215 C216 H76 119.7 . . ?
C218 C217 C219 117(4) . . ?
C218 C217 C220 99(2) . . ?
C219 C217 C220 113(4) . . ?
C218 C217 C214 109(3) . . ?
C219 C217 C214 105(3) . . ?
C220 C217 C214 114(3) . . ?
C217 C218 H77 109.5 . . ?
C217 C218 H78 109.5 . . ?
H77 C218 H78 109.5 . . ?
C217 C218 H79 109.5 . . ?
H77 C218 H79 109.5 . . ?
H78 C218 H79 109.5 . . ?
C217 C219 H80 109.5 . . ?
C217 C219 H81 109.5 . . ?
H80 C219 H81 109.5 . . ?
C217 C219 H82 109.5 . . ?
H80 C219 H82 109.5 . . ?
H81 C219 H82 109.5 . . ?
C217 C220 H83 109.5 . . ?
C217 C220 H84 109.5 . . ?
H83 C220 H84 109.5 . . ?
C217 C220 H85 109.5 . . ?
H83 C220 H85 109.5 . . ?
H84 C220 H85 109.5 . . ?
C222 C221 C226 114.9(17) . . ?
C222 C221 C28 123.8(16) . . ?
C226 C221 C28 121.2(14) . . ?
C223 C222 C221 122.2(19) . . ?
C223 C222 H86 118.9 . . ?
C221 C222 H86 118.9 . . ?
C222 C223 C224 123.6(19) . . ?
C222 C223 H87 118.2 . . ?
C224 C223 H87 118.2 . . ?
C223 C224 C225 113.5(18) . . ?
C223 C224 C227 125.6(19) . . ?
C225 C224 C227 120.3(18) . . ?
C226 C225 C224 124(2) . . ?
C226 C225 H88 117.9 . . ?
C224 C225 H88 117.9 . . ?
C225 C226 C221 121.1(19) . . ?
C225 C226 H89 119.4 . . ?
C221 C226 H89 119.4 . . ?
C228 C227 C230 111(2) . . ?
C228 C227 C229 108.5(18) . . ?
C230 C227 C229 109(2) . . ?
C228 C227 C224 113(2) . . ?
C230 C227 C224 113.5(18) . . ?
C229 C227 C224 101.5(19) . . ?
C227 C228 H90 109.5 . . ?
C227 C228 H91 109.5 . . ?
H90 C228 H91 109.5 . . ?
C227 C228 H92 109.5 . . ?
H90 C228 H92 109.5 . . ?
H91 C228 H92 109.5 . . ?
C227 C229 H93 109.5 . . ?
C227 C229 H94 109.5 . . ?
H93 C229 H94 109.5 . . ?
C227 C229 H95 109.5 . . ?
H93 C229 H95 109.5 . . ?
H94 C229 H95 109.5 . . ?
C227 C230 H96 109.5 . . ?
C227 C230 H97 109.5 . . ?
H96 C230 H97 109.5 . . ?
C227 C230 H98 109.5 . . ?
H96 C230 H98 109.5 . . ?
H97 C230 H98 109.5 . . ?
C232 C231 C236 120.0 . . ?
C232 C231 C28 120.8(10) . . ?
C236 C231 C28 118.8(10) . . ?
C231 C232 C233 120.0 . . ?
C231 C232 H99 120.0 . . ?
C233 C232 H99 120.0 . . ?
C234 C233 C232 120.0 . . ?
C234 C233 H100 120.0 . . ?
C232 C233 H100 120.0 . . ?
C233 C234 C235 120.0 . . ?
C233 C234 C237 119.2(15) . . ?
C235 C234 C237 120.7(15) . . ?
C234 C235 C236 120.0 . . ?
C234 C235 H101 120.0 . . ?
C236 C235 H101 120.0 . . ?
C235 C236 C231 120.0 . . ?
C235 C236 H102 120.0 . . ?
C231 C236 H102 120.0 . . ?
C240 C237 C238 111(3) . . ?
C240 C237 C234 113(2) . . ?
C238 C237 C234 109.7(19) . . ?
C240 C237 C239 113(3) . . ?
C238 C237 C239 100(2) . . ?
C234 C237 C239 109.9(19) . . ?
C237 C238 H103 109.5 . . ?
C237 C238 H104 109.5 . . ?
H103 C238 H104 109.5 . . ?
C237 C238 H105 109.5 . . ?
H103 C238 H105 109.5 . . ?
H104 C238 H105 109.5 . . ?
C237 C239 H106 109.5 . . ?
C237 C239 H107 109.5 . . ?
H106 C239 H107 109.5 . . ?
C237 C239 H108 109.5 . . ?
H106 C239 H108 109.5 . . ?
H107 C239 H108 109.5 . . ?
C237 C240 H109 109.5 . . ?
C237 C240 H110 109.5 . . ?
H109 C240 H110 109.5 . . ?
C237 C240 H111 109.5 . . ?
H109 C240 H111 109.5 . . ?
H110 C240 H111 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 C16 179(2) . . . . ?
W1 S1 C11 C12 5(2) . . . . ?
C16 C11 C12 C13 11(4) . . . . ?
S1 C11 C12 C13 -174.1(18) . . . . ?
C16 C11 C12 S2 -170(2) . . . . ?
S1 C11 C12 S2 5(3) . . . . ?
W1 S2 C12 C13 166.8(16) . . . . ?
W1 S2 C12 C11 -12(2) . . . . ?
C11 C12 C13 C14 -4(4) . . . . ?
S2 C12 C13 C14 176.8(19) . . . . ?
C11 C12 C13 N2 177(2) . . . . ?
S2 C12 C13 N2 -2(3) . . . . ?
C27 N2 C13 C14 44(3) . . . . ?
C27 N2 C13 C12 -138(2) . . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
N2 C13 C14 C15 177.3(19) . . . . ?
C13 C14 C15 C16 0(4) . . . . ?
C14 C15 C16 C11 8(4) . . . . ?
C14 C15 C16 N1 176(2) . . . . ?
C12 C11 C16 C15 -13(4) . . . . ?
S1 C11 C16 C15 172(2) . . . . ?
C12 C11 C16 N1 179(2) . . . . ?
S1 C11 C16 N1 4(4) . . . . ?
C17 N1 C16 C15 8(5) . . . . ?
C17 N1 C16 C11 177(3) . . . . ?
C16 N1 C17 O1 -8(6) . . . . ?
C16 N1 C17 C18 177(3) . . . . ?
O1 C17 C18 C121 -66(4) . . . . ?
N1 C17 C18 C121 109(4) . . . . ?
O1 C17 C18 C111 172(3) . . . . ?
N1 C17 C18 C111 -13(4) . . . . ?
O1 C17 C18 C131 52(4) . . . . ?
N1 C17 C18 C131 -133(3) . . . . ?
C13 N2 C27 O2 -9(3) . . . . ?
C13 N2 C27 C28 172.8(15) . . . . ?
O2 C27 C28 C211 64(2) . . . . ?
N2 C27 C28 C211 -117.0(19) . . . . ?
O2 C27 C28 C221 -176.6(19) . . . . ?
N2 C27 C28 C221 2(2) . . . . ?
O2 C27 C28 C231 -55(2) . . . . ?
N2 C27 C28 C231 123.2(16) . . . . ?
C33 N3 C31 C32 -178(5) . . . . ?
C35 N3 C31 C32 49(7) . . . . ?
C37 N3 C31 C32 -66(6) . . . . ?
C35 N3 C33 C34 -51(6) . . . . ?
C31 N3 C33 C34 171(4) . . . . ?
C37 N3 C33 C34 57(5) . . . . ?
C33 N3 C35 C36 -46(5) . . . . ?
C31 N3 C35 C36 79(5) . . . . ?
C37 N3 C35 C36 -160(3) . . . . ?
C33 N3 C37 C38 63(4) . . . . ?
C35 N3 C37 C38 -176(4) . . . . ?
C31 N3 C37 C38 -44(5) . . . . ?
C121 C18 C111 C112 -54.5(19) . . . . ?
C131 C18 C111 C112 177.9(12) . . . . ?
C17 C18 C111 C112 65(2) . . . . ?
C121 C18 C111 C116 125.9(14) . . . . ?
C131 C18 C111 C116 -2(2) . . . . ?
C17 C18 C111 C116 -114(2) . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C18 C111 C112 C113 -179.5(16) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C112 C113 C114 C117 177(2) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C117 C114 C115 C116 -177(2) . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C18 C111 C116 C115 179.5(16) . . . . ?
C113 C114 C117 C118 -11(4) . . . . ?
C115 C114 C117 C118 167(3) . . . . ?
C113 C114 C117 C120 139(3) . . . . ?
C115 C114 C117 C120 -44(5) . . . . ?
C113 C114 C117 C119 -107(2) . . . . ?
C115 C114 C117 C119 70(2) . . . . ?
C111 C18 C121 C122 -38(2) . . . . ?
C131 C18 C121 C122 89.3(18) . . . . ?
C17 C18 C121 C122 -161.1(16) . . . . ?
C111 C18 C121 C126 145.8(13) . . . . ?
C131 C18 C121 C126 -87.2(18) . . . . ?
C17 C18 C121 C126 22(2) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C18 C121 C122 C123 -176.5(17) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C122 C123 C124 C127 176(2) . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C127 C124 C125 C126 -176(3) . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
C18 C121 C126 C125 176.4(18) . . . . ?
C123 C124 C127 C128 -90(3) . . . . ?
C125 C124 C127 C128 86(3) . . . . ?
C123 C124 C127 C130 32(4) . . . . ?
C125 C124 C127 C130 -152(3) . . . . ?
C123 C124 C127 C129 160(2) . . . . ?
C125 C124 C127 C129 -25(4) . . . . ?
C121 C18 C131 C132 163.7(14) . . . . ?
C111 C18 C131 C132 -70.0(19) . . . . ?
C17 C18 C131 C132 50(2) . . . . ?
C121 C18 C131 C136 -25(2) . . . . ?
C111 C18 C131 C136 101.4(17) . . . . ?
C17 C18 C131 C136 -138.4(19) . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
C18 C131 C132 C133 171.3(18) . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C132 C133 C134 C137 -175(2) . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C137 C134 C135 C136 175(2) . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
C18 C131 C136 C135 -171.6(18) . . . . ?
C133 C134 C137 C138 -117(2) . . . . ?
C135 C134 C137 C138 67(2) . . . . ?
C133 C134 C137 C140 7(3) . . . . ?
C135 C134 C137 C140 -168(2) . . . . ?
C133 C134 C137 C139 128(2) . . . . ?
C135 C134 C137 C139 -48(3) . . . . ?
C221 C28 C211 C216 89(2) . . . . ?
C27 C28 C211 C216 -150(2) . . . . ?
C231 C28 C211 C216 -30(3) . . . . ?
C221 C28 C211 C212 -90(2) . . . . ?
C27 C28 C211 C212 31(3) . . . . ?
C231 C28 C211 C212 151(2) . . . . ?
C216 C211 C212 C213 -8(4) . . . . ?
C28 C211 C212 C213 171(3) . . . . ?
C211 C212 C213 C214 5(5) . . . . ?
C212 C213 C214 C215 -3(5) . . . . ?
C212 C213 C214 C217 176(3) . . . . ?
C213 C214 C215 C216 3(5) . . . . ?
C217 C214 C215 C216 -176(2) . . . . ?
C212 C211 C216 C215 8(4) . . . . ?
C28 C211 C216 C215 -171(2) . . . . ?
C214 C215 C216 C211 -6(4) . . . . ?
C213 C214 C217 C218 -21(5) . . . . ?
C215 C214 C217 C218 158(4) . . . . ?
C213 C214 C217 C219 105(4) . . . . ?
C215 C214 C217 C219 -76(4) . . . . ?
C213 C214 C217 C220 -131(4) . . . . ?
C215 C214 C217 C220 48(4) . . . . ?
C211 C28 C221 C222 5(2) . . . . ?
C27 C28 C221 C222 -112.7(17) . . . . ?
C231 C28 C221 C222 125.4(15) . . . . ?
C211 C28 C221 C226 -179.1(13) . . . . ?
C27 C28 C221 C226 63.1(18) . . . . ?
C231 C28 C221 C226 -58.9(16) . . . . ?
C226 C221 C222 C223 3(2) . . . . ?
C28 C221 C222 C223 178.6(18) . . . . ?
C221 C222 C223 C224 -9(3) . . . . ?
C222 C223 C224 C225 8(3) . . . . ?
C222 C223 C224 C227 178.6(19) . . . . ?
C223 C224 C225 C226 -1(3) . . . . ?
C227 C224 C225 C226 -172.4(16) . . . . ?
C224 C225 C226 C221 -5(3) . . . . ?
C222 C221 C226 C225 4(2) . . . . ?
C28 C221 C226 C225 -172.2(15) . . . . ?
C223 C224 C227 C228 0(3) . . . . ?
C225 C224 C227 C228 171(2) . . . . ?
C223 C224 C227 C230 -127(3) . . . . ?
C225 C224 C227 C230 43(3) . . . . ?
C223 C224 C227 C229 116(3) . . . . ?
C225 C224 C227 C229 -73(2) . . . . ?
C211 C28 C231 C232 91.0(15) . . . . ?
C221 C28 C231 C232 -28.0(14) . . . . ?
C27 C28 C231 C232 -151.6(11) . . . . ?
C211 C28 C231 C236 -82.2(16) . . . . ?
C221 C28 C231 C236 158.8(12) . . . . ?
C27 C28 C231 C236 35.2(18) . . . . ?
C236 C231 C232 C233 0.0 . . . . ?
C28 C231 C232 C233 -173.1(12) . . . . ?
C231 C232 C233 C234 0.0 . . . . ?
C232 C233 C234 C235 0.0 . . . . ?
C232 C233 C234 C237 175.5(17) . . . . ?
C233 C234 C235 C236 0.0 . . . . ?
C237 C234 C235 C236 -175.5(17) . . . . ?
C234 C235 C236 C231 0.0 . . . . ?
C232 C231 C236 C235 0.0 . . . . ?
C28 C231 C236 C235 173.3(12) . . . . ?
C233 C234 C237 C240 -77(4) . . . . ?
C235 C234 C237 C240 99(4) . . . . ?
C233 C234 C237 C238 47(3) . . . . ?
C235 C234 C237 C238 -137(2) . . . . ?
C233 C234 C237 C239 156(2) . . . . ?
C235 C234 C237 C239 -28(3) . . . . ?

_refine_diff_density_max         1.232
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.095

_shelxl_version_number           2014/6

# start Validation Reply Form
# Alert B
_vrf_PLAT019_2-W-5CH3CN          
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0 0.976 Report
RESPONSE: The spots were broad therefore overlapped at the higher angle. 
Initial setting indicated a satisfied completeness but the final data set 
showed the value. Because the reflections at the higher angle were weak or 
disappeared, the higher can be cut off, which should result in a satisfied 
completeness.
;
_vrf_PLAT242_2-W-5CH3CN          
;
PROBLEM: Low Ueq as Compared to Neighbors for ..... C117 Check
PROBLEM: Low Ueq as Compared to Neighbors for ..... C137 Check
PROBLEM: Low Ueq as Compared to Neighbors for ..... C217 Check
PROBLEM: Low Ueq as Compared to Neighbors for ..... C227 Check
RESPONSE: This atom is the quaternary carbon of tert-butyl group. The motion 
is significantly smaller than the neighboring methyl groups.
;
_vrf_PLAT342_2-W-5CH3CN          
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0367 Ang.
RESPONSE: Poor quality of the reflections resulted in large R values and the 
low precision. 
;
# end Validation Reply Form

#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Efflorescent'
_database_code_depnum_ccdc_archive 'CCDC 1006105'
