#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:22:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178947 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/76/4117679.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_4117679
loop_
_publ_author_name
'Matthew K. Kiesewetter'
'Björn Corzilius'
'Albert A. Smith'
'Robert G. Griffin'
'Timothy M. Swager'
_publ_section_title
;
 Dynamic Nuclear Polarization with a Water-Soluble Rigid Biradical
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4537
_journal_page_last               4540
_journal_paper_doi               10.1021/ja212054e
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C35 H60 N2 O16 S6'
_chemical_formula_weight         957.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.9520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.8437(6)
_cell_length_b                   6.57330(10)
_cell_length_c                   25.9326(5)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.41
_cell_measurement_theta_min      3.47
_cell_volume                     4337.86(15)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2010)'
_computing_data_collection       'APEX2 v2010.7.0 (Bruker-AXS, 2010)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2010)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26416
_diffrn_reflns_theta_full        67.56
_diffrn_reflns_theta_max         67.56
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    3.524
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_correction_T_min  0.7195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         3903
_refine_ls_number_restraints     975
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0989P)²+8.8637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                3277
_reflns_number_total             3903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja212054e_si_002.cif
_cod_data_source_block           x11136
_cod_original_cell_volume        4337.86(13)
_cod_database_code               4117679
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.93543(4) 0.5938(3) 0.75970(8) 0.0371(4) Uani 0.891(7) 1 d PDU A 1
O1 O 0.93264(11) 0.7427(5) 0.7169(2) 0.0475(8) Uani 0.891(7) 1 d PDU A 1
O2 O 0.93268(11) 0.6612(6) 0.81023(16) 0.0529(9) Uani 0.891(7) 1 d PDU A 1
C1 C 0.99361(13) 0.4507(6) 0.79567(19) 0.0343(9) Uani 0.891(7) 1 d PDU A 1
H1A H 1.0238 0.5448 0.8211 0.041 Uiso 0.891(7) 1 calc PR A 1
H1B H 0.9957 0.3537 0.8264 0.041 Uiso 0.891(7) 1 calc PR A 1
C2 C 1.0000 0.3299(9) 0.7500 0.0326(9) Uani 0.891(7) 2 d SPDU . 1
C3 C 0.95371(14) 0.1816(7) 0.7086(2) 0.0327(8) Uani 0.891(7) 1 d PDU A 1
H3A H 0.9535 0.0869 0.7381 0.039 Uiso 0.891(7) 1 calc PR A 1
H3B H 0.9607 0.0996 0.6825 0.039 Uiso 0.891(7) 1 calc PR A 1
S2 S 0.88980(9) 0.2863(4) 0.65548(11) 0.0338(4) Uani 0.891(7) 1 d PDU A 1
O3 O 0.88832(19) 0.4339(6) 0.61405(19) 0.0418(9) Uani 0.891(7) 1 d PDU A 1
O4 O 0.85400(16) 0.1177(6) 0.62642(18) 0.0430(8) Uani 0.891(7) 1 d PDU A 1
C4 C 0.88041(12) 0.4153(6) 0.71054(16) 0.0336(7) Uani 0.891(7) 1 d PDU A 1
C5 C 0.83227(13) 0.5567(6) 0.67295(19) 0.0377(8) Uani 0.891(7) 1 d PDU A 1
H5A H 0.8388 0.6722 0.7014 0.045 Uiso 0.891(7) 1 calc PR A 1
H5B H 0.8299 0.6132 0.6359 0.045 Uiso 0.891(7) 1 calc PR A 1
C6 C 0.77852(13) 0.4644(6) 0.64706(18) 0.0378(8) Uani 0.891(7) 1 d PDU A 1
C7 C 0.74972(17) 0.3721(7) 0.57900(18) 0.0434(9) Uani 0.891(7) 1 d PDU A 1
H7A H 0.7733 0.2747 0.5787 0.052 Uiso 0.891(7) 1 calc PR A 1
H7B H 0.7184 0.2965 0.5679 0.052 Uiso 0.891(7) 1 calc PR A 1
C8 C 0.73297(17) 0.5352(8) 0.5292(2) 0.0556(11) Uani 0.891(7) 1 d PDU A 1
H8A H 0.7646 0.6008 0.5379 0.067 Uiso 0.891(7) 1 calc PR A 1
H8B H 0.7133 0.4715 0.4860 0.067 Uiso 0.891(7) 1 calc PR A 1
C9 C 0.72805(18) 0.7845(8) 0.5900(3) 0.0575(11) Uani 0.891(7) 1 d PDU A 1
H9A H 0.7054 0.8913 0.5886 0.069 Uiso 0.891(7) 1 calc PR A 1
H9B H 0.7601 0.8506 0.6001 0.069 Uiso 0.891(7) 1 calc PR A 1
O5 O 0.70075(13) 0.6869(6) 0.52889(17) 0.0627(9) Uani 0.891(7) 1 d PDU A 1
C10 C 0.74304(15) 0.6332(7) 0.6422(2) 0.0467(9) Uani 0.891(7) 1 d PDU A 1
H10A H 0.7108 0.5716 0.6329 0.056 Uiso 0.891(7) 1 calc PR A 1
H10B H 0.7616 0.7048 0.6841 0.056 Uiso 0.891(7) 1 calc PR A 1
C11 C 0.83321(13) 0.2688(7) 0.75720(16) 0.0372(8) Uani 0.891(7) 1 d PDU A 1
N1 N 0.78441(12) 0.3013(6) 0.69079(16) 0.0406(8) Uani 0.891(7) 1 d PDU A 1
O6 O 0.74133(12) 0.2257(7) 0.67693(17) 0.0534(9) Uani 0.891(7) 1 d PDU A 1
C12 C 0.83893(15) 0.4351(7) 0.80220(18) 0.0453(9) Uani 0.891(7) 1 d PDU A 1
H12A H 0.8056 0.4489 0.7969 0.054 Uiso 0.891(7) 1 calc PR A 1
H12B H 0.8464 0.5667 0.7906 0.054 Uiso 0.891(7) 1 calc PR A 1
C13 C 0.88361(19) 0.3840(9) 0.8728(2) 0.0572(11) Uani 0.891(7) 1 d PDU A 1
H13A H 0.9174 0.3851 0.8789 0.069 Uiso 0.891(7) 1 calc PR A 1
H13B H 0.8853 0.4902 0.9011 0.069 Uiso 0.891(7) 1 calc PR A 1
O7 O 0.87669(13) 0.1906(7) 0.89149(14) 0.0560(9) Uani 0.891(7) 1 d PDU A 1
C14 C 0.87490(18) 0.0345(8) 0.85271(19) 0.0520(10) Uani 0.891(7) 1 d PDU A 1
H14A H 0.8715 -0.0988 0.8676 0.062 Uiso 0.891(7) 1 calc PR A 1
H14B H 0.9082 0.0339 0.8575 0.062 Uiso 0.891(7) 1 calc PR A 1
C15 C 0.82927(16) 0.0632(7) 0.78225(18) 0.0446(9) Uani 0.891(7) 1 d PDU A 1
H15A H 0.7958 0.0568 0.7770 0.054 Uiso 0.891(7) 1 calc PR A 1
H15B H 0.8292 -0.0482 0.7565 0.054 Uiso 0.891(7) 1 calc PR A 1
C16 C 0.87917(14) 0.2547(6) 0.75229(18) 0.0369(8) Uani 0.891(7) 1 d PDU A 1
H16A H 0.9125 0.2634 0.7964 0.044 Uiso 0.891(7) 1 calc PR A 1
H16B H 0.8780 0.1188 0.7350 0.044 Uiso 0.891(7) 1 calc PR A 1
S1A S 0.9355(4) 0.645(2) 0.7404(9) 0.047(3) Uani 0.109(7) 1 d PDU A 2
O1A O 0.9313(10) 0.742(4) 0.6885(14) 0.051(5) Uani 0.109(7) 1 d PDU A 2
O2A O 0.9335(9) 0.755(4) 0.7871(13) 0.058(5) Uani 0.109(7) 1 d PDU A 2
C1A C 0.9929(9) 0.497(5) 0.7857(14) 0.038(4) Uani 0.109(7) 1 d PDU A 2
H1A1 H 1.0235 0.5895 0.8060 0.045 Uiso 0.109(7) 1 calc PR A 2
H1A2 H 0.9942 0.4310 0.8210 0.045 Uiso 0.109(7) 1 calc PR A 2
C2A C 1.0000 0.330(6) 0.7500 0.036(4) Uani 0.109(7) 2 d SPDU . 2
C3A C 0.9524(9) 0.186(5) 0.713(2) 0.043(5) Uani 0.109(7) 1 d PDU A 2
H3A1 H 0.9528 0.1079 0.7463 0.052 Uiso 0.109(7) 1 calc PR A 2
H3A2 H 0.9588 0.0878 0.6899 0.052 Uiso 0.109(7) 1 calc PR A 2
S2A S 0.8874(8) 0.280(4) 0.6573(11) 0.053(4) Uani 0.109(7) 1 d PDU A 2
O3A O 0.8815(17) 0.381(6) 0.6052(15) 0.051(6) Uani 0.109(7) 1 d PDU A 2
O4A O 0.8536(12) 0.109(5) 0.6437(17) 0.059(7) Uani 0.109(7) 1 d PDU A 2
C4A C 0.8807(7) 0.461(3) 0.7053(11) 0.049(3) Uani 0.109(7) 1 d PDU A 2
C5A C 0.8328(8) 0.599(5) 0.6624(17) 0.048(3) Uani 0.109(7) 1 d PDU A 2
H5A1 H 0.8323 0.6445 0.6257 0.058 Uiso 0.109(7) 1 calc PR A 2
H5A2 H 0.8378 0.7219 0.6877 0.058 Uiso 0.109(7) 1 calc PR A 2
C6A C 0.7783(9) 0.510(4) 0.6348(12) 0.053(3) Uani 0.109(7) 1 d PDU A 2
C7A C 0.7529(16) 0.409(5) 0.5684(14) 0.061(4) Uani 0.109(7) 1 d PDU A 2
H7A1 H 0.7766 0.3016 0.5724 0.073 Uiso 0.109(7) 1 calc PR A 2
H7A2 H 0.7194 0.3430 0.5540 0.073 Uiso 0.109(7) 1 calc PR A 2
C8A C 0.7423(17) 0.564(6) 0.5186(16) 0.072(5) Uani 0.109(7) 1 d PDU A 2
H8A1 H 0.7755 0.6341 0.5337 0.086 Uiso 0.109(7) 1 calc PR A 2
H8A2 H 0.7286 0.4953 0.4774 0.086 Uiso 0.109(7) 1 calc PR A 2
C9A C 0.7290(17) 0.821(5) 0.5674(17) 0.072(5) Uani 0.109(7) 1 d PDU A 2
H9A1 H 0.7052 0.9311 0.5612 0.087 Uiso 0.109(7) 1 calc PR A 2
H9A2 H 0.7615 0.8848 0.5780 0.087 Uiso 0.109(7) 1 calc PR A 2
O5A O 0.7045(13) 0.711(5) 0.5089(14) 0.078(5) Uani 0.109(7) 1 d PDU A 2
C10A C 0.7426(12) 0.690(5) 0.6229(16) 0.060(4) Uani 0.109(7) 1 d PDU A 2
H10C H 0.7098 0.6366 0.6142 0.072 Uiso 0.109(7) 1 calc PR A 2
H10D H 0.7605 0.7742 0.6624 0.072 Uiso 0.109(7) 1 calc PR A 2
C11A C 0.8305(9) 0.347(5) 0.7508(10) 0.053(3) Uani 0.109(7) 1 d PDU A 2
N1A N 0.7832(8) 0.365(5) 0.6820(11) 0.052(3) Uani 0.109(7) 1 d PDU A 2
O6A O 0.7382(10) 0.313(6) 0.6694(18) 0.070(7) Uani 0.109(7) 1 d PDU A 2
C12A C 0.8350(13) 0.527(5) 0.7915(13) 0.059(4) Uani 0.109(7) 1 d PDU A 2
H12C H 0.8009 0.5495 0.7837 0.071 Uiso 0.109(7) 1 calc PR A 2
H12D H 0.8444 0.6516 0.7793 0.071 Uiso 0.109(7) 1 calc PR A 2
C13A C 0.8777(15) 0.479(6) 0.8634(14) 0.065(5) Uani 0.109(7) 1 d PDU A 2
H13C H 0.9121 0.4717 0.8710 0.078 Uiso 0.109(7) 1 calc PR A 2
H13D H 0.8793 0.5926 0.8895 0.078 Uiso 0.109(7) 1 calc PR A 2
O7A O 0.8700(14) 0.294(6) 0.8857(12) 0.068(5) Uani 0.109(7) 1 d PDU A 2
C14A C 0.8695(15) 0.131(5) 0.8501(13) 0.061(4) Uani 0.109(7) 1 d PDU A 2
H14C H 0.8647 0.0020 0.8659 0.074 Uiso 0.109(7) 1 calc PR A 2
H14D H 0.9039 0.1240 0.8579 0.074 Uiso 0.109(7) 1 calc PR A 2
C15A C 0.8267(13) 0.148(5) 0.7784(13) 0.056(4) Uani 0.109(7) 1 d PDU A 2
H15C H 0.7920 0.1412 0.7701 0.068 Uiso 0.109(7) 1 calc PR A 2
H15D H 0.8292 0.0320 0.7562 0.068 Uiso 0.109(7) 1 calc PR A 2
C16A C 0.8807(10) 0.332(5) 0.7538(14) 0.051(3) Uani 0.109(7) 1 d PDU A 2
H16C H 0.9114 0.3707 0.7977 0.061 Uiso 0.109(7) 1 calc PR A 2
H16D H 0.8855 0.1877 0.7472 0.061 Uiso 0.109(7) 1 calc PR A 2
S1S S 0.03843(4) 1.0144(2) 0.94708(6) 0.0546(4) Uani 0.843(5) 1 d PDU B 1
O1S O 0.00568(14) 1.0874(6) 0.87795(17) 0.0634(11) Uani 0.843(5) 1 d PDU B 1
C1S C 0.0984(2) 1.1528(10) 0.9899(2) 0.0713(14) Uani 0.843(5) 1 d PDU B 1
H1S1 H 0.0919 1.2939 0.9955 0.107 Uiso 0.843(5) 1 calc PR B 1
H1S2 H 0.1128 1.1506 0.9655 0.107 Uiso 0.843(5) 1 calc PR B 1
H1S3 H 0.1236 1.0904 1.0323 0.107 Uiso 0.843(5) 1 calc PR B 1
C2S C 0.0663(3) 0.7773(10) 0.9470(3) 0.094(2) Uani 0.843(5) 1 d PDU B 1
H2S1 H 0.0387 0.6739 0.9246 0.141 Uiso 0.843(5) 1 calc PR B 1
H2S2 H 0.0932 0.7338 0.9916 0.141 Uiso 0.843(5) 1 calc PR B 1
H2S3 H 0.0824 0.7946 0.9248 0.141 Uiso 0.843(5) 1 calc PR B 1
S1T S 0.0310(6) 0.919(3) 0.9174(8) 0.171(6) Uani 0.157(5) 1 d PDU B 2
O1T O 0.0168(11) 0.803(5) 0.9566(13) 0.148(9) Uani 0.157(5) 1 d PDU B 2
C1T C 0.0970(8) 0.992(6) 0.9683(13) 0.117(9) Uani 0.157(5) 1 d PDU B 2
H1T1 H 0.1190 0.8821 0.9712 0.176 Uiso 0.157(5) 1 calc PR B 2
H1T2 H 0.1069 1.0220 1.0114 0.176 Uiso 0.157(5) 1 calc PR B 2
H1T3 H 0.1020 1.1144 0.9509 0.176 Uiso 0.157(5) 1 calc PR B 2
C2T C -0.0015(15) 1.155(5) 0.896(2) 0.129(15) Uani 0.157(5) 1 d PDU B 2
H2T1 H -0.0392 1.1342 0.8622 0.193 Uiso 0.157(5) 1 calc PR B 2
H2T2 H 0.0125 1.2444 0.8791 0.193 Uiso 0.157(5) 1 calc PR B 2
H2T3 H 0.0040 1.2175 0.9336 0.193 Uiso 0.157(5) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O2 S1 O1 118.9(2) . .
O2 S1 C1 107.65(19) . .
O1 S1 C1 109.18(18) . .
O2 S1 C4 105.91(16) . .
O1 S1 C4 107.90(17) . .
C1 S1 C4 106.65(17) . .
C2 C1 S1 116.8(2) . .
C2 C1 H1A 108.1 . .
S1 C1 H1A 108.1 . .
C2 C1 H1B 108.1 . .
S1 C1 H1B 108.1 . .
H1A C1 H1B 107.3 . .
C1 C2 C1 117.8(5) . 2_756
C1 C2 C3 107.7(3) . 2_756
C1 C2 C3 110.5(2) 2_756 2_756
C1 C2 C3 110.5(2) . .
C1 C2 C3 107.7(3) 2_756 .
C3 C2 C3 101.5(4) 2_756 .
C2 C3 S2 117.8(3) . .
C2 C3 H3A 107.9 . .
S2 C3 H3A 107.9 . .
C2 C3 H3B 107.9 . .
S2 C3 H3B 107.9 . .
H3A C3 H3B 107.2 . .
O3 S2 O4 118.2(2) . .
O3 S2 C3 110.6(2) . .
O4 S2 C3 106.6(2) . .
O3 S2 C4 109.0(2) . .
O4 S2 C4 108.4(2) . .
C3 S2 C4 102.91(19) . .
C16 C4 C5 115.2(3) . .
C16 C4 S2 108.5(2) . .
C5 C4 S2 110.7(2) . .
C16 C4 S1 111.6(2) . .
C5 C4 S1 103.0(2) . .
S2 C4 S1 107.53(17) . .
C6 C5 C4 117.5(3) . .
C6 C5 H5A 107.9 . .
C4 C5 H5A 107.9 . .
C6 C5 H5B 107.9 . .
C4 C5 H5B 107.9 . .
H5A C5 H5B 107.2 . .
N1 C6 C10 109.5(3) . .
N1 C6 C5 110.7(3) . .
C10 C6 C5 108.8(3) . .
N1 C6 C7 107.7(3) . .
C10 C6 C7 106.8(3) . .
C5 C6 C7 113.2(3) . .
C8 C7 C6 111.2(3) . .
C8 C7 H7A 109.4 . .
C6 C7 H7A 109.4 . .
C8 C7 H7B 109.4 . .
C6 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
O5 C8 C7 112.6(3) . .
O5 C8 H8A 109.1 . .
C7 C8 H8A 109.1 . .
O5 C8 H8B 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
O5 C9 C10 110.8(4) . .
O5 C9 H9A 109.5 . .
C10 C9 H9A 109.5 . .
O5 C9 H9B 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C9 O5 C8 110.7(3) . .
C9 C10 C6 111.8(3) . .
C9 C10 H10A 109.2 . .
C6 C10 H10A 109.2 . .
C9 C10 H10B 109.2 . .
C6 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
N1 C11 C12 110.1(3) . .
N1 C11 C15 108.8(3) . .
C12 C11 C15 108.0(3) . .
N1 C11 C16 107.2(3) . .
C12 C11 C16 114.9(3) . .
C15 C11 C16 107.7(3) . .
O6 N1 C11 117.6(3) . .
O6 N1 C6 116.0(3) . .
C11 N1 C6 123.5(3) . .
C11 C12 C13 110.7(3) . .
C11 C12 H12A 109.5 . .
C13 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
O7 C13 C12 112.3(3) . .
O7 C13 H13A 109.2 . .
C12 C13 H13A 109.2 . .
O7 C13 H13B 109.2 . .
C12 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
C14 O7 C13 110.8(3) . .
O7 C14 C15 111.5(4) . .
O7 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
O7 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
C14 C15 C11 110.9(3) . .
C14 C15 H15A 109.5 . .
C11 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C11 C15 H15B 109.5 . .
H15A C15 H15B 108.0 . .
C4 C16 C11 116.4(3) . .
C4 C16 H16A 108.2 . .
C11 C16 H16A 108.2 . .
C4 C16 H16B 108.2 . .
C11 C16 H16B 108.2 . .
H16A C16 H16B 107.3 . .
O1A S1A O2A 123.0(16) . .
O1A S1A C1A 110.6(15) . .
O2A S1A C1A 105.6(14) . .
O1A S1A C4A 107.6(13) . .
O2A S1A C4A 103.5(12) . .
C1A S1A C4A 105.0(13) . .
C2A C1A S1A 117.6(19) . .
C2A C1A H1A1 107.9 . .
S1A C1A H1A1 107.9 . .
C2A C1A H1A2 107.9 . .
S1A C1A H1A2 107.9 . .
H1A1 C1A H1A2 107.2 . .
C1A C2A C1A 89(4) 2_756 .
C1A C2A C3A 111.3(17) 2_756 2_756
C1A C2A C3A 121(2) . 2_756
C1A C2A C3A 121(2) 2_756 .
C1A C2A C3A 111.3(17) . .
C3A C2A C3A 104(3) 2_756 .
C2A C3A S2A 121.5(18) . .
C2A C3A H3A1 107.0 . .
S2A C3A H3A1 107.0 . .
C2A C3A H3A2 107.0 . .
S2A C3A H3A2 107.0 . .
H3A1 C3A H3A2 106.7 . .
O3A S2A O4A 118.8(19) . .
O3A S2A C3A 111.4(19) . .
O4A S2A C3A 105.0(17) . .
O3A S2A C4A 110.0(17) . .
O4A S2A C4A 107.4(16) . .
C3A S2A C4A 102.9(15) . .
C16A C4A C5A 115.8(16) . .
C16A C4A S2A 104.9(16) . .
C5A C4A S2A 111.4(17) . .
C16A C4A S1A 115.4(15) . .
C5A C4A S1A 101.7(13) . .
S2A C4A S1A 107.5(11) . .
C4A C5A C6A 117.7(17) . .
C4A C5A H5A1 107.9 . .
C6A C5A H5A1 107.9 . .
C4A C5A H5A2 107.9 . .
C6A C5A H5A2 107.9 . .
H5A1 C5A H5A2 107.2 . .
N1A C6A C10A 111.0(19) . .
N1A C6A C5A 109.3(16) . .
C10A C6A C5A 107.0(19) . .
N1A C6A C7A 111.4(19) . .
C10A C6A C7A 106.2(17) . .
C5A C6A C7A 112(2) . .
C8A C7A C6A 111(2) . .
C8A C7A H7A1 109.5 . .
C6A C7A H7A1 109.5 . .
C8A C7A H7A2 109.5 . .
C6A C7A H7A2 109.5 . .
H7A1 C7A H7A2 108.1 . .
O5A C8A C7A 110(2) . .
O5A C8A H8A1 109.7 . .
C7A C8A H8A1 109.7 . .
O5A C8A H8A2 109.7 . .
C7A C8A H8A2 109.7 . .
H8A1 C8A H8A2 108.2 . .
O5A C9A C10A 113(2) . .
O5A C9A H9A1 109.0 . .
C10A C9A H9A1 109.0 . .
O5A C9A H9A2 109.0 . .
C10A C9A H9A2 109.0 . .
H9A1 C9A H9A2 107.8 . .
C9A O5A C8A 107(2) . .
C9A C10A C6A 113(2) . .
C9A C10A H10C 109.1 . .
C6A C10A H10C 109.1 . .
C9A C10A H10D 109.1 . .
C6A C10A H10D 109.1 . .
H10C C10A H10D 107.8 . .
N1A C11A C12A 111.9(19) . .
N1A C11A C15A 108.7(17) . .
C12A C11A C15A 109.7(17) . .
N1A C11A C16A 109.3(16) . .
C12A C11A C16A 110.4(19) . .
C15A C11A C16A 106.7(18) . .
O6A N1A C6A 113.9(18) . .
O6A N1A C11A 116(2) . .
C6A N1A C11A 124.6(16) . .
C11A C12A C13A 109.0(19) . .
C11A C12A H12C 109.9 . .
C13A C12A H12C 109.9 . .
C11A C12A H12D 109.9 . .
C13A C12A H12D 109.9 . .
H12C C12A H12D 108.3 . .
O7A C13A C12A 115(2) . .
O7A C13A H13C 108.5 . .
C12A C13A H13C 108.5 . .
O7A C13A H13D 108.5 . .
C12A C13A H13D 108.5 . .
H13C C13A H13D 107.5 . .
C14A O7A C13A 109(2) . .
O7A C14A C15A 113(2) . .
O7A C14A H14C 108.9 . .
C15A C14A H14C 108.9 . .
O7A C14A H14D 108.9 . .
C15A C14A H14D 108.9 . .
H14C C14A H14D 107.7 . .
C14A C15A C11A 112.0(19) . .
C14A C15A H15C 109.2 . .
C11A C15A H15C 109.2 . .
C14A C15A H15D 109.2 . .
C11A C15A H15D 109.2 . .
H15C C15A H15D 107.9 . .
C4A C16A C11A 115.7(16) . .
C4A C16A H16C 108.4 . .
C11A C16A H16C 108.4 . .
C4A C16A H16D 108.4 . .
C11A C16A H16D 108.4 . .
H16C C16A H16D 107.4 . .
O1S S1S C1S 107.1(2) . .
O1S S1S C2S 105.3(3) . .
C1S S1S C2S 95.7(3) . .
S1S C1S H1S1 109.5 . .
S1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
S1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
S1S C2S H2S1 109.5 . .
S1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
S1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
O1T S1T C1T 109.5(15) . .
O1T S1T C2T 107(2) . .
C1T S1T C2T 101.9(17) . .
S1T C1T H1T1 109.5 . .
S1T C1T H1T2 109.5 . .
H1T1 C1T H1T2 109.5 . .
S1T C1T H1T3 109.5 . .
H1T1 C1T H1T3 109.5 . .
H1T2 C1T H1T3 109.5 . .
S1T C2T H2T1 109.5 . .
S1T C2T H2T2 109.5 . .
H2T1 C2T H2T2 109.5 . .
S1T C2T H2T3 109.5 . .
H2T1 C2T H2T3 109.5 . .
H2T2 C2T H2T3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O2 1.435(3) .
S1 O1 1.441(4) .
S1 C1 1.763(3) .
S1 C4 1.840(3) .
C1 C2 1.537(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C1 1.538(4) 2_756
C2 C3 1.541(4) 2_756
C2 C3 1.541(4) .
C3 S2 1.773(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
S2 O3 1.427(3) .
S2 O4 1.437(3) .
S2 C4 1.833(3) .
C4 C16 1.530(5) .
C4 C5 1.539(4) .
C5 C6 1.539(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N1 1.488(5) .
C6 C10 1.533(5) .
C6 C7 1.542(5) .
C7 C8 1.508(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O5 1.428(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 O5 1.423(6) .
C9 C10 1.506(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N1 1.486(4) .
C11 C12 1.528(5) .
C11 C15 1.537(5) .
C11 C16 1.546(4) .
N1 O6 1.290(4) .
C12 C13 1.536(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O7 1.424(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
O7 C14 1.414(5) .
C14 C15 1.514(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
S1A O1A 1.419(16) .
S1A O2A 1.443(15) .
S1A C1A 1.760(15) .
S1A C4A 1.851(15) .
C1A C2A 1.534(17) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A C1A 1.534(17) 2_756
C2A C3A 1.538(17) 2_756
C2A C3A 1.538(17) .
C3A S2A 1.778(16) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
S2A O3A 1.414(16) .
S2A O4A 1.447(16) .
S2A C4A 1.825(16) .
C4A C16A 1.520(17) .
C4A C5A 1.533(16) .
C5A C6A 1.538(17) .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
C6A N1A 1.482(16) .
C6A C10A 1.536(17) .
C6A C7A 1.547(17) .
C7A C8A 1.518(19) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A O5A 1.443(18) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A O5A 1.416(18) .
C9A C10A 1.502(19) .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C11A N1A 1.495(16) .
C11A C12A 1.529(18) .
C11A C15A 1.531(18) .
C11A C16A 1.558(17) .
N1A O6A 1.312(17) .
C12A C13A 1.541(18) .
C12A H12C 0.9900 .
C12A H12D 0.9900 .
C13A O7A 1.429(19) .
C13A H13C 0.9900 .
C13A H13D 0.9900 .
O7A C14A 1.407(19) .
C14A C15A 1.510(18) .
C14A H14C 0.9900 .
C14A H14D 0.9900 .
C15A H15C 0.9900 .
C15A H15D 0.9900 .
C16A H16C 0.9900 .
C16A H16D 0.9900 .
S1S O1S 1.511(4) .
S1S C1S 1.777(5) .
S1S C2S 1.795(6) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
S1T O1T 1.540(17) .
S1T C1T 1.749(18) .
S1T C2T 1.760(19) .
C1T H1T1 0.9800 .
C1T H1T2 0.9800 .
C1T H1T3 0.9800 .
C2T H2T1 0.9800 .
C2T H2T2 0.9800 .
C2T H2T3 0.9800 .
