#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:08:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180027 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/21/7032147.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7032147
loop_
_publ_author_name
'Hasenaka, Yuki'
'Okamura, Taka-Aki'
'Tatsumi, Miki'
'Inazumi, Naoya'
'Onitsuka, Kiyotaka'
_publ_section_title
;
 Behavior of anionic molybdenum(iv, vi) and tungsten(iv, vi) complexes
 containing bulky hydrophobic dithiolate ligands and intramolecular NHS
 hydrogen bonds in nonpolar solvents.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15491
_journal_page_last               15502
_journal_paper_doi               10.1039/c4dt01646g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C166 H219 N11 O6 S4 W'
_chemical_formula_sum            'C166 H219 N11 O6 S4 W'
_chemical_formula_weight         2776.60
_chemical_name_systematic
;
(NEt4)2[WO2{S2C6H2[NHCOC(C6H4-t-Bu)3]2}2]-5(CH3CN) 
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Efflorescent'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-08-0
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.503(2)
_cell_length_b                   25.170(5)
_cell_length_c                   21.806(4)
_cell_measurement_reflns_used    27667
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.06
_cell_volume                     7960(2)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39616
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.069
_diffrn_source
;
 MicroMax-007HF microfocus rotating anode X-ray generator
;
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.9213
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            reddish-orange
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2956
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         13726
_refine_ls_number_restraints     603
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.1164
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1777P)²+15.4038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3046
_refine_ls_wR_factor_ref         0.3496
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                7609
_reflns_number_total             13726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01646g2.cif
_cod_data_source_block           2-W-5(CH3CN)
_cod_depositor_comments
'Adding full bibliography for 7032142--7032147.cif.'
_cod_original_cell_volume        7960(3)
_cod_database_code               7032147
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.921
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
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'
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
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 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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)
