#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:39:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178436 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/57/4025774.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_4025774
loop_
_publ_author_name
'Maria-Eleni Ragoussi'
'Stephen M. Walker'
'Andrea Piccanello'
'Benson M. Kariuki'
'Peter N. Horton'
'Neil Spencer'
'John S. Snaith'
_publ_contact_author
;
B. Kariuki,
School of Chemistry,
Cardiff University,
Main Building
Park Place
Cardiff
CF10 3AT
;
_publ_section_title
;
 Stereoselective Synthesis of 2,4,5-Trisubstituted Piperidines via Radical
 Cyclization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7347
_journal_page_last               7357
_journal_paper_doi               10.1021/jo101631y
_journal_volume                  75
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_sum            'C27 H29 N O4 S'
_chemical_formula_weight         463.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.376(2)
_cell_angle_beta                 91.9860(10)
_cell_angle_gamma                99.810(2)
_cell_formula_units_Z            4
_cell_length_a                   11.2986(3)
_cell_length_b                   14.5663(4)
_cell_length_c                   15.2241(4)
_cell_measurement_reflns_used    10962
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2423.03(11)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51830
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       0.0062(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1214
_refine_ls_number_reflns         20930
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0500
_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)+(0.0457P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                14534
_reflns_number_total             20930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101631y_si_001.cif
_cod_data_source_block           2008src0632
_cod_database_code               4025774
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2707(2) 0.21041(19) 0.13893(17) 0.0256(6) Uani 1 1 d . . .
H1 H 0.3140 0.1751 0.1764 0.031 Uiso 1 1 calc R . .
C2 C 0.3392(2) 0.31303(18) 0.15572(17) 0.0262(6) Uani 1 1 d . . .
H2A H 0.3260 0.3445 0.2169 0.031 Uiso 1 1 calc R . .
H2B H 0.4264 0.3122 0.1528 0.031 Uiso 1 1 calc R . .
C3 C 0.3016(2) 0.37152(18) 0.08908(17) 0.0246(6) Uani 1 1 d . . .
H3 H 0.2174 0.3816 0.0991 0.030 Uiso 1 1 calc R . .
C4 C 0.3063(2) 0.31978(17) -0.00742(16) 0.0230(6) Uani 1 1 d . . .
H4 H 0.3923 0.3157 -0.0176 0.028 Uiso 1 1 calc R . .
C5 C 0.2352(2) 0.21766(18) -0.02068(17) 0.0256(6) Uani 1 1 d . . .
H5A H 0.1485 0.2197 -0.0153 0.031 Uiso 1 1 calc R . .
H5B H 0.2449 0.1839 -0.0818 0.031 Uiso 1 1 calc R . .
C6 C 0.5083(2) 0.15577(18) 0.00567(17) 0.0229(6) Uani 1 1 d . . .
C7 C 0.5451(2) 0.17182(18) -0.07667(17) 0.0251(6) Uani 1 1 d . . .
H7 H 0.4952 0.1448 -0.1297 0.030 Uiso 1 1 calc R . .
C8 C 0.6559(2) 0.2279(2) -0.08064(17) 0.0290(7) Uani 1 1 d . . .
H8 H 0.6827 0.2382 -0.1371 0.035 Uiso 1 1 calc R . .
C9 C 0.7287(2) 0.2694(2) -0.00353(19) 0.0314(7) Uani 1 1 d . . .
C10 C 0.6892(2) 0.2530(2) 0.07881(18) 0.0289(6) Uani 1 1 d . . .
H10 H 0.7373 0.2822 0.1322 0.035 Uiso 1 1 calc R . .
C11 C 0.5807(2) 0.19489(19) 0.08352(17) 0.0260(6) Uani 1 1 d . . .
H11 H 0.5556 0.1817 0.1396 0.031 Uiso 1 1 calc R . .
C12 C 0.8509(3) 0.3294(3) -0.0075(2) 0.0525(10) Uani 1 1 d . . .
H12A H 0.9138 0.2973 0.0119 0.079 Uiso 1 1 calc R . .
H12B H 0.8559 0.3912 0.0322 0.079 Uiso 1 1 calc R . .
H12C H 0.8621 0.3388 -0.0690 0.079 Uiso 1 1 calc R . .
C13 C 0.1398(2) 0.19705(19) 0.16329(17) 0.0262(6) Uani 1 1 d . . .
C14 C 0.0907(2) 0.2675(2) 0.21458(18) 0.0310(7) Uani 1 1 d . . .
H14 H 0.1384 0.3286 0.2345 0.037 Uiso 1 1 calc R . .
C15 C -0.0293(3) 0.2493(2) 0.23747(19) 0.0358(7) Uani 1 1 d . . .
H15 H -0.0620 0.2979 0.2735 0.043 Uiso 1 1 calc R . .
C16 C -0.0996(3) 0.1617(2) 0.20799(19) 0.0356(7) Uani 1 1 d . . .
H16 H -0.1809 0.1498 0.2231 0.043 Uiso 1 1 calc R . .
C17 C -0.0515(3) 0.0913(2) 0.1563(2) 0.0408(8) Uani 1 1 d . . .
H17 H -0.0998 0.0306 0.1353 0.049 Uiso 1 1 calc R . .
C18 C 0.0672(3) 0.1089(2) 0.13510(19) 0.0342(7) Uani 1 1 d . . .
H18 H 0.0998 0.0594 0.1003 0.041 Uiso 1 1 calc R . .
C19 C 0.2607(2) 0.36863(18) -0.07856(17) 0.0239(6) Uani 1 1 d . . .
C20 C 0.1517(2) 0.4005(2) -0.07371(19) 0.0299(6) Uani 1 1 d . . .
H20 H 0.1057 0.3947 -0.0233 0.036 Uiso 1 1 calc R . .
C21 C 0.1090(3) 0.44099(19) -0.14188(19) 0.0328(7) Uani 1 1 d . . .
H21 H 0.0336 0.4615 -0.1381 0.039 Uiso 1 1 calc R . .
C22 C 0.1746(3) 0.4514(2) -0.2140(2) 0.0390(8) Uani 1 1 d . . .
H22 H 0.1459 0.4797 -0.2602 0.047 Uiso 1 1 calc R . .
C23 C 0.2830(3) 0.4205(3) -0.2191(2) 0.0532(10) Uani 1 1 d . . .
H23 H 0.3293 0.4275 -0.2692 0.064 Uiso 1 1 calc R . .
C24 C 0.3253(3) 0.3794(2) -0.15232(19) 0.0408(8) Uani 1 1 d . . .
H24 H 0.4003 0.3582 -0.1572 0.049 Uiso 1 1 calc R . .
C25 C 0.3852(2) 0.46803(19) 0.10436(18) 0.0290(6) Uani 1 1 d . . .
H25A H 0.4693 0.4576 0.1006 0.035 Uiso 1 1 calc R . .
H25B H 0.3675 0.5013 0.0555 0.035 Uiso 1 1 calc R . .
C26 C 0.3752(2) 0.53095(19) 0.19201(18) 0.0270(6) Uani 1 1 d . . .
C27 C 0.4737(3) 0.6664(2) 0.2931(2) 0.0501(9) Uani 1 1 d . . .
H27A H 0.4190 0.7073 0.2775 0.075 Uiso 1 1 calc R . .
H27B H 0.5544 0.7042 0.3097 0.075 Uiso 1 1 calc R . .
H27C H 0.4442 0.6380 0.3436 0.075 Uiso 1 1 calc R . .
N1 N 0.27503(19) 0.16468(15) 0.04475(14) 0.0246(5) Uani 1 1 d . . .
O1 O 0.32122(16) 0.03781(13) -0.07178(13) 0.0336(5) Uani 1 1 d . . .
O2 O 0.37496(17) 0.04121(13) 0.08897(13) 0.0347(5) Uani 1 1 d . . .
O3 O 0.28720(18) 0.53016(15) 0.23426(13) 0.0398(5) Uani 1 1 d . . .
O4 O 0.47899(17) 0.59226(13) 0.21715(13) 0.0370(5) Uani 1 1 d . . .
S1 S 0.36503(6) 0.08967(5) 0.01558(5) 0.02661(19) Uani 1 1 d . . .
C31 C 0.7472(2) 0.29479(18) 0.48702(17) 0.0243(6) Uani 1 1 d . . .
H31 H 0.7710 0.3439 0.4497 0.029 Uiso 1 1 calc R . .
C32 C 0.6966(2) 0.34339(18) 0.57181(17) 0.0259(6) Uani 1 1 d . . .
H32A H 0.7628 0.3881 0.6093 0.031 Uiso 1 1 calc R . .
H32B H 0.6371 0.3806 0.5545 0.031 Uiso 1 1 calc R . .
C33 C 0.6363(2) 0.27288(18) 0.62712(17) 0.0239(6) Uani 1 1 d . . .
H33 H 0.6971 0.2367 0.6463 0.029 Uiso 1 1 calc R . .
C34 C 0.5340(2) 0.20304(19) 0.56875(16) 0.0237(6) Uani 1 1 d . . .
H34 H 0.4754 0.2408 0.5492 0.028 Uiso 1 1 calc R . .
C35 C 0.5856(2) 0.15433(18) 0.48461(17) 0.0252(6) Uani 1 1 d . . .
H35A H 0.6400 0.1133 0.5022 0.030 Uiso 1 1 calc R . .
H35B H 0.5187 0.1131 0.4449 0.030 Uiso 1 1 calc R . .
C36 C 0.4773(2) 0.3069(2) 0.37424(18) 0.0305(7) Uani 1 1 d . . .
C37 C 0.5069(3) 0.4048(2) 0.3992(2) 0.0378(8) Uani 1 1 d . . .
H37 H 0.5868 0.4368 0.3961 0.045 Uiso 1 1 calc R . .
C38 C 0.4184(3) 0.4545(2) 0.4283(2) 0.0487(9) Uani 1 1 d . . .
H38 H 0.4384 0.5216 0.4459 0.058 Uiso 1 1 calc R . .
C39 C 0.3010(3) 0.4100(3) 0.4328(2) 0.0475(9) Uani 1 1 d . . .
C40 C 0.2728(3) 0.3129(2) 0.4082(2) 0.0418(8) Uani 1 1 d . . .
H40 H 0.1928 0.2813 0.4117 0.050 Uiso 1 1 calc R . .
C41 C 0.3601(3) 0.2609(2) 0.37832(18) 0.0329(7) Uani 1 1 d . . .
H41 H 0.3399 0.1938 0.3607 0.040 Uiso 1 1 calc R . .
C42 C 0.2041(4) 0.4672(3) 0.4626(3) 0.0812(14) Uani 1 1 d . . .
H42A H 0.1562 0.4740 0.4101 0.122 Uiso 1 1 calc R . .
H42B H 0.2419 0.5302 0.4956 0.122 Uiso 1 1 calc R . .
H42C H 0.1517 0.4344 0.5016 0.122 Uiso 1 1 calc R . .
C43 C 0.8580(2) 0.25221(19) 0.50441(17) 0.0250(6) Uani 1 1 d . . .
C44 C 0.8795(2) 0.17239(19) 0.44683(18) 0.0269(6) Uani 1 1 d . . .
H44 H 0.8227 0.1427 0.3983 0.032 Uiso 1 1 calc R . .
C45 C 0.9828(3) 0.1351(2) 0.4589(2) 0.0341(7) Uani 1 1 d . . .
H45 H 0.9972 0.0811 0.4184 0.041 Uiso 1 1 calc R . .
C46 C 1.0644(3) 0.1771(2) 0.5301(2) 0.0387(8) Uani 1 1 d . . .
H46 H 1.1344 0.1512 0.5396 0.046 Uiso 1 1 calc R . .
C47 C 1.0442(3) 0.2567(3) 0.5874(2) 0.0465(8) Uani 1 1 d . . .
H47 H 1.1012 0.2861 0.6359 0.056 Uiso 1 1 calc R . .
C48 C 0.9422(3) 0.2940(2) 0.5750(2) 0.0375(7) Uani 1 1 d . . .
H48 H 0.9293 0.3488 0.6152 0.045 Uiso 1 1 calc R . .
C49 C 0.4663(2) 0.13176(18) 0.61854(16) 0.0235(6) Uani 1 1 d . . .
C50 C 0.5188(3) 0.0608(2) 0.64417(19) 0.0335(7) Uani 1 1 d . . .
H50 H 0.5983 0.0550 0.6289 0.040 Uiso 1 1 calc R . .
C51 C 0.4558(3) -0.0023(2) 0.69216(19) 0.0411(8) Uani 1 1 d . . .
H51 H 0.4931 -0.0504 0.7100 0.049 Uiso 1 1 calc R . .
C52 C 0.3396(3) 0.0046(2) 0.7140(2) 0.0495(9) Uani 1 1 d . . .
H52 H 0.2961 -0.0398 0.7451 0.059 Uiso 1 1 calc R . .
C53 C 0.2872(3) 0.0759(2) 0.6907(2) 0.0439(8) Uani 1 1 d . . .
H53 H 0.2081 0.0820 0.7068 0.053 Uiso 1 1 calc R . .
C54 C 0.3506(2) 0.1394(2) 0.64341(18) 0.0327(7) Uani 1 1 d . . .
H54 H 0.3141 0.1888 0.6278 0.039 Uiso 1 1 calc R . .
C55 C 0.5883(2) 0.32613(19) 0.71006(18) 0.0281(6) Uani 1 1 d . A .
H55A H 0.5278 0.3619 0.6914 0.034 Uiso 1 1 calc R . .
H55B H 0.5478 0.2799 0.7447 0.034 Uiso 1 1 calc R . .
C56 C 0.6865(3) 0.3931(2) 0.7680(2) 0.0331(7) Uani 1 1 d DU . .
C57 C 0.7552(13) 0.5163(11) 0.9021(11) 0.0551(14) Uani 0.240(5) 1 d PDU A 1
H57A H 0.7758 0.4786 0.9457 0.083 Uiso 0.240(5) 1 calc PR A 1
H57B H 0.7243 0.5715 0.9330 0.083 Uiso 0.240(5) 1 calc PR A 1
H57C H 0.8272 0.5378 0.8720 0.083 Uiso 0.240(5) 1 calc PR A 1
C157 C 0.7372(4) 0.5533(3) 0.8412(4) 0.0551(14) Uani 0.760(5) 1 d PDU A 2
H15A H 0.7604 0.5366 0.8980 0.083 Uiso 0.760(5) 1 calc PR A 2
H15B H 0.7042 0.6121 0.8531 0.083 Uiso 0.760(5) 1 calc PR A 2
H15C H 0.8079 0.5626 0.8062 0.083 Uiso 0.760(5) 1 calc PR A 2
N31 N 0.65206(19) 0.22121(15) 0.43466(14) 0.0257(5) Uani 1 1 d . . .
O31 O 0.68011(17) 0.29577(15) 0.30251(12) 0.0385(5) Uani 1 1 d . . .
O32 O 0.52905(18) 0.14877(14) 0.29535(13) 0.0391(5) Uani 1 1 d . . .
O33 O 0.78594(19) 0.37851(14) 0.78414(13) 0.0368(5) Uani 1 1 d . A .
O34 O 0.6629(9) 0.4580(7) 0.8356(7) 0.0379(9) Uani 0.240(5) 1 d PDU A 1
O134 O 0.6469(3) 0.4777(2) 0.7914(2) 0.0379(9) Uani 0.760(5) 1 d PDU A 2
S31 S 0.58952(6) 0.23947(5) 0.34353(4) 0.0302(2) Uani 1 1 d . . .
C61 C 0.2549(2) 0.80098(18) 1.00388(17) 0.0252(6) Uani 1 1 d . . .
H61 H 0.2784 0.8516 0.9680 0.030 Uiso 1 1 calc R . .
C62 C 0.2096(2) 0.84783(18) 1.09180(17) 0.0251(6) Uani 1 1 d . . .
H62A H 0.2786 0.8893 1.1291 0.030 Uiso 1 1 calc R . .
H62B H 0.1522 0.8884 1.0781 0.030 Uiso 1 1 calc R . .
C63 C 0.1478(2) 0.77647(18) 1.14532(16) 0.0220(6) Uani 1 1 d . . .
H63 H 0.2068 0.7371 1.1609 0.026 Uiso 1 1 calc R . .
C64 C 0.0411(2) 0.71087(18) 1.08706(17) 0.0224(6) Uani 1 1 d . . .
H64 H -0.0161 0.7514 1.0708 0.027 Uiso 1 1 calc R . .
C65 C 0.0873(2) 0.66314(18) 1.00056(17) 0.0238(6) Uani 1 1 d . . .
H65A H 0.1395 0.6190 1.0149 0.029 Uiso 1 1 calc R . .
H65B H 0.0179 0.6253 0.9611 0.029 Uiso 1 1 calc R . .
C66 C -0.0069(2) 0.82788(19) 0.89012(17) 0.0257(6) Uani 1 1 d . . .
C67 C 0.0266(3) 0.9246(2) 0.89746(19) 0.0344(7) Uani 1 1 d . . .
H67 H 0.1062 0.9517 0.8868 0.041 Uiso 1 1 calc R . .
C68 C -0.0578(3) 0.9813(2) 0.9206(2) 0.0452(8) Uani 1 1 d . . .
H68 H -0.0351 1.0480 0.9254 0.054 Uiso 1 1 calc R . .
C69 C -0.1748(3) 0.9446(2) 0.9371(2) 0.0398(8) Uani 1 1 d . . .
C70 C -0.2044(3) 0.8488(2) 0.9314(2) 0.0372(7) Uani 1 1 d . . .
H70 H -0.2831 0.8220 0.9442 0.045 Uiso 1 1 calc R . .
C71 C -0.1223(3) 0.7898(2) 0.90753(19) 0.0330(7) Uani 1 1 d . . .
H71 H -0.1452 0.7232 0.9031 0.040 Uiso 1 1 calc R . .
C72 C -0.2670(3) 1.0078(3) 0.9581(3) 0.0650(11) Uani 1 1 d . . .
H72A H -0.3101 1.0121 0.9023 0.097 Uiso 1 1 calc R . .
H72B H -0.2264 1.0713 0.9878 0.097 Uiso 1 1 calc R . .
H72C H -0.3244 0.9811 0.9976 0.097 Uiso 1 1 calc R . .
C73 C 0.3638(2) 0.75385(19) 1.01481(17) 0.0251(6) Uani 1 1 d . . .
C74 C 0.3791(2) 0.67359(19) 0.95457(18) 0.0262(6) Uani 1 1 d . . .
H74 H 0.3180 0.6453 0.9086 0.031 Uiso 1 1 calc R . .
C75 C 0.4815(2) 0.6339(2) 0.9602(2) 0.0317(7) Uani 1 1 d . . .
H75 H 0.4907 0.5796 0.9177 0.038 Uiso 1 1 calc R . .
C76 C 0.5696(3) 0.6732(2) 1.0271(2) 0.0372(7) Uani 1 1 d . . .
H76 H 0.6394 0.6456 1.0317 0.045 Uiso 1 1 calc R . .
C77 C 0.5567(3) 0.7528(3) 1.0878(2) 0.0451(8) Uani 1 1 d . . .
H77 H 0.6178 0.7799 1.1341 0.054 Uiso 1 1 calc R . .
C78 C 0.4555(2) 0.7935(2) 1.0818(2) 0.0376(7) Uani 1 1 d . . .
H78 H 0.4481 0.8488 1.1235 0.045 Uiso 1 1 calc R . .
C79 C -0.0273(2) 0.63743(18) 1.13454(17) 0.0231(6) Uani 1 1 d . . .
C80 C 0.0278(3) 0.57009(19) 1.16517(18) 0.0304(7) Uani 1 1 d . . .
H80 H 0.1102 0.5690 1.1556 0.036 Uiso 1 1 calc R . .
C81 C -0.0354(3) 0.5045(2) 1.20953(19) 0.0373(7) Uani 1 1 d . . .
H81 H 0.0036 0.4587 1.2300 0.045 Uiso 1 1 calc R . .
C82 C -0.1556(3) 0.5055(2) 1.2241(2) 0.0424(8) Uani 1 1 d . . .
H82 H -0.1991 0.4605 1.2547 0.051 Uiso 1 1 calc R . .
C83 C -0.2115(3) 0.5718(2) 1.1942(2) 0.0449(8) Uani 1 1 d . . .
H83 H -0.2941 0.5723 1.2035 0.054 Uiso 1 1 calc R . .
C84 C -0.1476(2) 0.6383(2) 1.15029(19) 0.0346(7) Uani 1 1 d . . .
H84 H -0.1866 0.6847 1.1309 0.042 Uiso 1 1 calc R . .
C85 C 0.1057(2) 0.82810(19) 1.23172(17) 0.0272(6) Uani 1 1 d . B .
H85A H 0.0562 0.8737 1.2167 0.033 Uiso 1 1 calc R . .
H85B H 0.0538 0.7812 1.2598 0.033 Uiso 1 1 calc R . .
C86 C 0.2054(3) 0.8800(2) 1.29760(18) 0.0296(6) Uani 1 1 d DU . .
C87 C 0.2343(17) 0.989(6) 1.429(2) 0.0762(16) Uani 0.25(3) 1 d PDU B 1
H87A H 0.1840 0.9746 1.4772 0.114 Uiso 0.25(3) 1 calc PR B 1
H87B H 0.2612 1.0579 1.4367 0.114 Uiso 0.25(3) 1 calc PR B 1
H87C H 0.3046 0.9580 1.4294 0.114 Uiso 0.25(3) 1 calc PR B 1
C187 C 0.2607(11) 0.9971(16) 1.4317(7) 0.0762(16) Uani 0.75(3) 1 d PDU B 2
H18A H 0.2780 0.9590 1.4759 0.114 Uiso 0.75(3) 1 calc PR B 2
H18B H 0.2316 1.0535 1.4617 0.114 Uiso 0.75(3) 1 calc PR B 2
H18C H 0.3342 1.0165 1.4024 0.114 Uiso 0.75(3) 1 calc PR B 2
N61 N 0.15528(18) 0.73074(15) 0.95230(14) 0.0232(5) Uani 1 1 d . . .
O61 O 0.02685(17) 0.66264(13) 0.81450(12) 0.0321(5) Uani 1 1 d . . .
O62 O 0.19086(17) 0.80062(14) 0.81767(12) 0.0350(5) Uani 1 1 d . . .
O63 O 0.30781(17) 0.86649(14) 1.29930(13) 0.0353(5) Uani 1 1 d . B .
O64 O 0.163(2) 0.9540(16) 1.3409(15) 0.0417(18) Uani 0.25(3) 1 d PDU B 1
O164 O 0.1678(7) 0.9402(6) 1.3641(7) 0.0417(18) Uani 0.75(3) 1 d PDU B 2
S61 S 0.09616(6) 0.75121(5) 0.86055(4) 0.02598(18) Uani 1 1 d . . .
C91 C 0.7798(2) 0.71647(19) 0.65444(17) 0.0266(6) Uani 1 1 d . . .
H91 H 0.8222 0.6827 0.6940 0.032 Uiso 1 1 calc R . .
C92 C 0.8485(2) 0.81813(18) 0.66781(17) 0.0273(6) Uani 1 1 d . . .
H92A H 0.9356 0.8168 0.6647 0.033 Uiso 1 1 calc R . .
H92B H 0.8362 0.8518 0.7284 0.033 Uiso 1 1 calc R . .
C93 C 0.8101(2) 0.87371(18) 0.59864(17) 0.0247(6) Uani 1 1 d . . .
H93 H 0.7249 0.8819 0.6069 0.030 Uiso 1 1 calc R . .
C94 C 0.8180(2) 0.81930(18) 0.50392(17) 0.0240(6) Uani 1 1 d . . .
H94 H 0.9046 0.8160 0.4952 0.029 Uiso 1 1 calc R . .
C95 C 0.7481(2) 0.71714(18) 0.49230(17) 0.0261(6) Uani 1 1 d . . .
H95A H 0.6610 0.7186 0.4947 0.031 Uiso 1 1 calc R . .
H95B H 0.7611 0.6816 0.4327 0.031 Uiso 1 1 calc R . .
C96 C 1.0142(2) 0.64657(18) 0.52162(17) 0.0244(6) Uani 1 1 d . . .
C97 C 1.0888(2) 0.68817(19) 0.59767(17) 0.0258(6) Uani 1 1 d . . .
H97 H 1.0623 0.6828 0.6554 0.031 Uiso 1 1 calc R . .
C98 C 1.2019(2) 0.73750(19) 0.58859(18) 0.0288(6) Uani 1 1 d . . .
H98 H 1.2518 0.7688 0.6406 0.035 Uiso 1 1 calc R . .
C99 C 1.2442(2) 0.7420(2) 0.50412(18) 0.0293(7) Uani 1 1 d . . .
C100 C 1.1670(2) 0.7002(2) 0.42877(18) 0.0314(7) Uani 1 1 d . . .
H100 H 1.1939 0.7041 0.3709 0.038 Uiso 1 1 calc R . .
C101 C 1.0510(2) 0.65293(19) 0.43691(18) 0.0273(6) Uani 1 1 d . . .
H101 H 0.9983 0.6256 0.3854 0.033 Uiso 1 1 calc R . .
C102 C 1.3720(3) 0.7885(2) 0.4972(2) 0.0400(8) Uani 1 1 d . . .
H10A H 1.3902 0.8490 0.5397 0.060 Uiso 1 1 calc R . .
H10B H 1.3825 0.8000 0.4363 0.060 Uiso 1 1 calc R . .
H10C H 1.4267 0.7468 0.5112 0.060 Uiso 1 1 calc R . .
C103 C 0.6486(2) 0.7051(2) 0.67761(18) 0.0270(6) Uani 1 1 d . . .
C104 C 0.5712(3) 0.6193(2) 0.6432(2) 0.0359(7) Uani 1 1 d . . .
H104 H 0.6001 0.5710 0.6037 0.043 Uiso 1 1 calc R . .
C105 C 0.4523(3) 0.6042(2) 0.6662(2) 0.0445(8) Uani 1 1 d . . .
H105 H 0.4005 0.5460 0.6417 0.053 Uiso 1 1 calc R . .
C106 C 0.4092(3) 0.6722(2) 0.7236(2) 0.0416(8) Uani 1 1 d . . .
H106 H 0.3282 0.6609 0.7396 0.050 Uiso 1 1 calc R . .
C107 C 0.4833(3) 0.7574(2) 0.7582(2) 0.0394(8) Uani 1 1 d . . .
H107 H 0.4535 0.8048 0.7983 0.047 Uiso 1 1 calc R . .
C108 C 0.6028(3) 0.7740(2) 0.73419(18) 0.0326(7) Uani 1 1 d . . .
H108 H 0.6530 0.8334 0.7571 0.039 Uiso 1 1 calc R . .
C109 C 0.7721(2) 0.86492(18) 0.43022(17) 0.0229(6) Uani 1 1 d . . .
C110 C 0.8410(3) 0.8792(2) 0.3592(2) 0.0393(8) Uani 1 1 d . . .
H110 H 0.9187 0.8625 0.3577 0.047 Uiso 1 1 calc R . .
C111 C 0.7987(3) 0.9173(3) 0.2904(2) 0.0536(10) Uani 1 1 d . . .
H111 H 0.8478 0.9270 0.2423 0.064 Uiso 1 1 calc R . .
C112 C 0.6855(3) 0.9417(2) 0.2906(2) 0.0392(8) Uani 1 1 d . . .
H112 H 0.6565 0.9674 0.2428 0.047 Uiso 1 1 calc R . .
C113 C 0.6165(3) 0.92827(19) 0.36026(19) 0.0322(7) Uani 1 1 d . . .
H113 H 0.5386 0.9447 0.3611 0.039 Uiso 1 1 calc R . .
C114 C 0.6595(2) 0.8904(2) 0.43048(19) 0.0307(7) Uani 1 1 d . . .
H114 H 0.6108 0.8820 0.4791 0.037 Uiso 1 1 calc R . .
C115 C 0.8905(2) 0.97174(19) 0.61250(18) 0.0299(6) Uani 1 1 d . . .
H11A H 0.9757 0.9637 0.6157 0.036 Uiso 1 1 calc R . .
H11B H 0.8774 1.0007 0.5597 0.036 Uiso 1 1 calc R . .
C116 C 0.8690(3) 1.0382(2) 0.69447(19) 0.0300(6) Uani 1 1 d . . .
C117 C 0.9493(3) 1.1841(2) 0.7913(2) 0.0512(9) Uani 1 1 d . . .
H11C H 0.8965 1.2213 0.7666 0.077 Uiso 1 1 calc R . .
H11D H 1.0273 1.2245 0.8121 0.077 Uiso 1 1 calc R . .
H11E H 0.9123 1.1595 0.8417 0.077 Uiso 1 1 calc R . .
N91 N 0.78497(18) 0.66743(15) 0.56122(14) 0.0243(5) Uani 1 1 d . . .
O91 O 0.82087(17) 0.53080(13) 0.45134(13) 0.0337(5) Uani 1 1 d . . .
O92 O 0.87692(17) 0.54450(13) 0.61363(13) 0.0336(5) Uani 1 1 d . . .
O93 O 0.77599(19) 1.03612(16) 0.73098(14) 0.0462(6) Uani 1 1 d . . .
O94 O 0.96668(18) 1.10525(14) 0.72243(13) 0.0385(5) Uani 1 1 d . . .
S91 S 0.86867(6) 0.58745(5) 0.53605(5) 0.02716(19) Uani 1 1 d . . .
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'
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
N1 C1 C13 108.7(2) . . ?
N1 C1 C2 110.57(19) . . ?
C13 C1 C2 116.0(2) . . ?
N1 C1 H1 107.1 . . ?
C13 C1 H1 107.1 . . ?
C2 C1 H1 107.1 . . ?
C3 C2 C1 113.8(2) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C25 C3 C2 109.6(2) . . ?
C25 C3 C4 109.8(2) . . ?
C2 C3 C4 110.8(2) . . ?
C25 C3 H3 108.9 . . ?
C2 C3 H3 108.9 . . ?
C4 C3 H3 108.9 . . ?
C19 C4 C3 114.7(2) . . ?
C19 C4 C5 108.9(2) . . ?
C3 C4 C5 110.43(19) . . ?
C19 C4 H4 107.5 . . ?
C3 C4 H4 107.5 . . ?
C5 C4 H4 107.5 . . ?
N1 C5 C4 112.4(2) . . ?
N1 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C11 121.0(2) . . ?
C7 C6 S1 120.9(2) . . ?
C11 C6 S1 118.00(19) . . ?
C6 C7 C8 118.9(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 118.9(2) . . ?
C8 C9 C12 121.5(2) . . ?
C10 C9 C12 119.6(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 119.5(2) . . ?
C10 C11 H11 120.3 . . ?
C6 C11 H11 120.3 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.1(2) . . ?
C14 C13 C1 123.3(2) . . ?
C18 C13 C1 118.6(2) . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.7(3) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C24 C19 C20 117.8(2) . . ?
C24 C19 C4 120.4(2) . . ?
C20 C19 C4 121.8(2) . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 121.1(3) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C3 114.6(2) . . ?
C26 C25 H25A 108.6 . . ?
C3 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C3 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
O3 C26 O4 123.5(3) . . ?
O3 C26 C25 126.1(2) . . ?
O4 C26 C25 110.4(2) . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 N1 C1 114.4(2) . . ?
C5 N1 S1 119.60(17) . . ?
C1 N1 S1 121.44(18) . . ?
C26 O4 C27 115.1(2) . . ?
O1 S1 O2 120.59(12) . . ?
O1 S1 N1 106.64(12) . . ?
O2 S1 N1 106.32(11) . . ?
O1 S1 C6 107.43(11) . . ?
O2 S1 C6 107.60(12) . . ?
N1 S1 C6 107.68(11) . . ?
N31 C31 C43 110.0(2) . . ?
N31 C31 C32 109.7(2) . . ?
C43 C31 C32 114.4(2) . . ?
N31 C31 H31 107.5 . . ?
C43 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
C33 C32 C31 112.8(2) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C55 C33 C32 109.9(2) . . ?
C55 C33 C34 110.9(2) . . ?
C32 C33 C34 109.0(2) . . ?
C55 C33 H33 109.0 . . ?
C32 C33 H33 109.0 . . ?
C34 C33 H33 109.0 . . ?
C49 C34 C35 111.8(2) . . ?
C49 C34 C33 113.0(2) . . ?
C35 C34 C33 109.0(2) . . ?
C49 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
C33 C34 H34 107.6 . . ?
N31 C35 C34 113.4(2) . . ?
N31 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
N31 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C41 120.2(3) . . ?
C37 C36 S31 120.3(2) . . ?
C41 C36 S31 119.4(2) . . ?
C38 C37 C36 118.7(3) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 122.0(3) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C38 118.8(3) . . ?
C40 C39 C42 120.3(3) . . ?
C38 C39 C42 120.8(3) . . ?
C39 C40 C41 120.5(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C36 C41 H41 120.1 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 118.3(3) . . ?
C44 C43 C31 120.1(2) . . ?
C48 C43 C31 121.5(3) . . ?
C43 C44 C45 121.1(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C43 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C50 C49 C54 118.2(2) . . ?
C50 C49 C34 121.6(2) . . ?
C54 C49 C34 120.1(2) . . ?
C49 C50 C51 120.5(3) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 120.4(3) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 119.7(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C49 C54 C53 121.3(3) . . ?
C49 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C33 111.5(2) . . ?
C56 C55 H55A 109.3 . . ?
C33 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C33 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
O33 C56 O34 107.3(6) . . ?
O33 C56 O134 126.3(3) . . ?
O34 C56 O134 34.5(5) . . ?
O33 C56 C55 126.2(3) . . ?
O34 C56 C55 121.5(5) . . ?
O134 C56 C55 107.2(3) . . ?
O134 C157 H15A 109.5 . . ?
O134 C157 H15B 109.5 . . ?
H15A C157 H15B 109.5 . . ?
O134 C157 H15C 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C35 N31 C31 115.87(19) . . ?
C35 N31 S31 119.36(18) . . ?
C31 N31 S31 120.10(16) . . ?
C56 O34 C57 123.5(10) . . ?
C56 O134 C157 113.8(3) . . ?
O31 S31 O32 119.99(12) . . ?
O31 S31 N31 107.10(12) . . ?
O32 S31 N31 106.88(12) . . ?
O31 S31 C36 108.06(13) . . ?
O32 S31 C36 106.72(13) . . ?
N31 S31 C36 107.53(12) . . ?
N61 C61 C73 109.6(2) . . ?
N61 C61 C62 109.3(2) . . ?
C73 C61 C62 115.0(2) . . ?
N61 C61 H61 107.6 . . ?
C73 C61 H61 107.6 . . ?
C62 C61 H61 107.6 . . ?
C63 C62 C61 113.3(2) . . ?
C63 C62 H62A 108.9 . . ?
C61 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C62 C63 C85 110.3(2) . . ?
C62 C63 C64 109.1(2) . . ?
C85 C63 C64 111.1(2) . . ?
C62 C63 H63 108.7 . . ?
C85 C63 H63 108.7 . . ?
C64 C63 H63 108.7 . . ?
C79 C64 C65 110.7(2) . . ?
C79 C64 C63 113.3(2) . . ?
C65 C64 C63 109.1(2) . . ?
C79 C64 H64 107.8 . . ?
C65 C64 H64 107.8 . . ?
C63 C64 H64 107.8 . . ?
N61 C65 C64 113.1(2) . . ?
N61 C65 H65A 109.0 . . ?
C64 C65 H65A 109.0 . . ?
N61 C65 H65B 109.0 . . ?
C64 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
C67 C66 C71 120.0(3) . . ?
C67 C66 S61 121.1(2) . . ?
C71 C66 S61 119.0(2) . . ?
C66 C67 C68 118.6(3) . . ?
C66 C67 H67 120.7 . . ?
C68 C67 H67 120.7 . . ?
C67 C68 C69 122.4(3) . . ?
C67 C68 H68 118.8 . . ?
C69 C68 H68 118.8 . . ?
C70 C69 C68 117.6(3) . . ?
C70 C69 C72 121.1(3) . . ?
C68 C69 C72 121.3(3) . . ?
C69 C70 C71 121.5(3) . . ?
C69 C70 H70 119.3 . . ?
C71 C70 H70 119.3 . . ?
C66 C71 C70 119.9(3) . . ?
C66 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 117.8(3) . . ?
C74 C73 C61 120.8(2) . . ?
C78 C73 C61 121.2(3) . . ?
C75 C74 C73 121.4(3) . . ?
C75 C74 H74 119.3 . . ?
C73 C74 H74 119.3 . . ?
C76 C75 C74 119.9(3) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C77 119.9(3) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C76 C77 C78 120.5(3) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C77 C78 C73 120.5(3) . . ?
C77 C78 H78 119.7 . . ?
C73 C78 H78 119.7 . . ?
C80 C79 C84 118.4(2) . . ?
C80 C79 C64 121.7(2) . . ?
C84 C79 C64 119.9(2) . . ?
C81 C80 C79 121.0(3) . . ?
C81 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C80 C81 C82 120.1(3) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C83 C82 C81 119.6(3) . . ?
C83 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C82 C83 C84 120.3(3) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C83 C84 C79 120.6(3) . . ?
C83 C84 H84 119.7 . . ?
C79 C84 H84 119.7 . . ?
C86 C85 C63 113.9(2) . . ?
C86 C85 H85A 108.8 . . ?
C63 C85 H85A 108.8 . . ?
C86 C85 H85B 108.8 . . ?
C63 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
O63 C86 O64 128.0(12) . . ?
O63 C86 O164 120.9(5) . . ?
O64 C86 O164 19.1(9) . . ?
O63 C86 C85 126.3(3) . . ?
O64 C86 C85 104.6(11) . . ?
O164 C86 C85 112.5(4) . . ?
O164 C187 H18A 109.5 . . ?
O164 C187 H18B 109.5 . . ?
H18A C187 H18B 109.5 . . ?
O164 C187 H18C 109.5 . . ?
H18A C187 H18C 109.5 . . ?
H18B C187 H18C 109.5 . . ?
C65 N61 C61 116.8(2) . . ?
C65 N61 S61 119.96(17) . . ?
C61 N61 S61 119.87(16) . . ?
C86 O64 C87 108(3) . . ?
C86 O164 C187 116.6(9) . . ?
O62 S61 O61 120.13(12) . . ?
O62 S61 N61 107.34(11) . . ?
O61 S61 N61 106.68(11) . . ?
O62 S61 C66 107.72(12) . . ?
O61 S61 C66 106.59(13) . . ?
N61 S61 C66 107.88(12) . . ?
N91 C91 C103 108.6(2) . . ?
N91 C91 C92 110.2(2) . . ?
C103 C91 C92 115.9(2) . . ?
N91 C91 H91 107.3 . . ?
C103 C91 H91 107.3 . . ?
C92 C91 H91 107.3 . . ?
C91 C92 C93 113.5(2) . . ?
C91 C92 H92A 108.9 . . ?
C93 C92 H92A 108.9 . . ?
C91 C92 H92B 108.9 . . ?
C93 C92 H92B 108.9 . . ?
H92A C92 H92B 107.7 . . ?
C94 C93 C115 110.2(2) . . ?
C94 C93 C92 110.2(2) . . ?
C115 C93 C92 109.8(2) . . ?
C94 C93 H93 108.9 . . ?
C115 C93 H93 108.9 . . ?
C92 C93 H93 108.9 . . ?
C109 C94 C93 114.2(2) . . ?
C109 C94 C95 108.3(2) . . ?
C93 C94 C95 110.6(2) . . ?
C109 C94 H94 107.8 . . ?
C93 C94 H94 107.8 . . ?
C95 C94 H94 107.8 . . ?
N91 C95 C94 112.5(2) . . ?
N91 C95 H95A 109.1 . . ?
C94 C95 H95A 109.1 . . ?
N91 C95 H95B 109.1 . . ?
C94 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
C101 C96 C97 121.5(2) . . ?
C101 C96 S91 120.6(2) . . ?
C97 C96 S91 117.92(19) . . ?
C98 C97 C96 119.2(2) . . ?
C98 C97 H97 120.4 . . ?
C96 C97 H97 120.4 . . ?
C97 C98 C99 120.9(3) . . ?
C97 C98 H98 119.5 . . ?
C99 C98 H98 119.5 . . ?
C100 C99 C98 118.5(2) . . ?
C100 C99 C102 122.2(2) . . ?
C98 C99 C102 119.2(3) . . ?
C101 C100 C99 121.1(2) . . ?
C101 C100 H100 119.4 . . ?
C99 C100 H100 119.4 . . ?
C96 C101 C100 118.6(3) . . ?
C96 C101 H101 120.7 . . ?
C100 C101 H101 120.7 . . ?
C99 C102 H10A 109.5 . . ?
C99 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C99 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C108 C103 C104 118.0(3) . . ?
C108 C103 C91 123.3(3) . . ?
C104 C103 C91 118.7(3) . . ?
C105 C104 C103 120.6(3) . . ?
C105 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C106 C105 C104 120.7(3) . . ?
C106 C105 H105 119.7 . . ?
C104 C105 H105 119.7 . . ?
C105 C106 C107 119.9(3) . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 C108 119.8(3) . . ?
C106 C107 H107 120.1 . . ?
C108 C107 H107 120.1 . . ?
C103 C108 C107 121.0(3) . . ?
C103 C108 H108 119.5 . . ?
C107 C108 H108 119.5 . . ?
C110 C109 C114 118.0(2) . . ?
C110 C109 C94 120.3(2) . . ?
C114 C109 C94 121.6(2) . . ?
C111 C110 C109 120.9(3) . . ?
C111 C110 H110 119.5 . . ?
C109 C110 H110 119.5 . . ?
C110 C111 C112 120.7(3) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C113 C112 C111 119.1(3) . . ?
C113 C112 H112 120.5 . . ?
C111 C112 H112 120.5 . . ?
C112 C113 C114 120.3(3) . . ?
C112 C113 H113 119.9 . . ?
C114 C113 H113 119.9 . . ?
C109 C114 C113 120.9(3) . . ?
C109 C114 H114 119.5 . . ?
C113 C114 H114 119.5 . . ?
C116 C115 C93 114.3(2) . . ?
C116 C115 H11A 108.7 . . ?
C93 C115 H11A 108.7 . . ?
C116 C115 H11B 108.7 . . ?
C93 C115 H11B 108.7 . . ?
H11A C115 H11B 107.6 . . ?
O93 C116 O94 122.7(3) . . ?
O93 C116 C115 125.9(3) . . ?
O94 C116 C115 111.4(2) . . ?
O94 C117 H11C 109.5 . . ?
O94 C117 H11D 109.5 . . ?
H11C C117 H11D 109.5 . . ?
O94 C117 H11E 109.5 . . ?
H11C C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C95 N91 C91 115.2(2) . . ?
C95 N91 S91 119.64(17) . . ?
C91 N91 S91 121.61(17) . . ?
C116 O94 C117 116.1(2) . . ?
O91 S91 O92 120.45(11) . . ?
O91 S91 N91 106.94(12) . . ?
O92 S91 N91 106.16(11) . . ?
O91 S91 C96 107.71(12) . . ?
O92 S91 C96 107.38(12) . . ?
N91 S91 C96 107.62(12) . . ?
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
C1 N1 1.474(3) . ?
C1 C13 1.527(4) . ?
C1 C2 1.534(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.530(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C25 1.529(3) . ?
C3 C4 1.533(4) . ?
C3 H3 1.0000 . ?
C4 C19 1.519(4) . ?
C4 C5 1.540(3) . ?
C4 H4 1.0000 . ?
C5 N1 1.468(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.381(3) . ?
C6 C11 1.389(4) . ?
C6 S1 1.763(2) . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C9 C12 1.512(4) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.380(4) . ?
C13 C18 1.387(4) . ?
C14 C15 1.405(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.379(3) . ?
C19 C20 1.388(4) . ?
C20 C21 1.393(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.363(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.496(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O3 1.202(3) . ?
C26 O4 1.345(3) . ?
C27 O4 1.443(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N1 S1 1.631(2) . ?
O1 S1 1.432(2) . ?
O2 S1 1.4357(19) . ?
C31 N31 1.477(3) . ?
C31 C43 1.524(4) . ?
C31 C32 1.535(3) . ?
C31 H31 1.0000 . ?
C32 C33 1.530(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C55 1.526(4) . ?
C33 C34 1.537(4) . ?
C33 H33 1.0000 . ?
C34 C49 1.513(3) . ?
C34 C35 1.533(4) . ?
C34 H34 1.0000 . ?
C35 N31 1.466(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.387(4) . ?
C36 C41 1.387(4) . ?
C36 S31 1.758(3) . ?
C37 C38 1.372(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(5) . ?
C39 C42 1.519(5) . ?
C40 C41 1.385(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.387(4) . ?
C43 C48 1.388(4) . ?
C44 C45 1.389(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.382(4) . ?
C49 C54 1.390(4) . ?
C50 C51 1.392(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.488(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O33 1.204(3) . ?
C56 O34 1.334(9) . ?
C56 O134 1.374(4) . ?
C57 O34 1.466(13) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C157 O134 1.446(5) . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
N31 S31 1.620(2) . ?
O31 S31 1.4328(18) . ?
O32 S31 1.435(2) . ?
C61 N61 1.479(3) . ?
C61 C73 1.526(4) . ?
C61 C62 1.535(4) . ?
C61 H61 1.0000 . ?
C62 C63 1.526(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C85 1.526(4) . ?
C63 C64 1.543(3) . ?
C63 H63 1.0000 . ?
C64 C79 1.517(3) . ?
C64 C65 1.527(3) . ?
C64 H64 1.0000 . ?
C65 N61 1.463(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.379(4) . ?
C66 C71 1.381(4) . ?
C66 S61 1.762(3) . ?
C67 C68 1.379(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.388(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.365(4) . ?
C69 C72 1.510(4) . ?
C70 C71 1.383(4) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.390(4) . ?
C73 C78 1.399(4) . ?
C74 C75 1.385(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.372(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.378(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.382(4) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.385(4) . ?
C79 C84 1.391(4) . ?
C80 C81 1.383(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.386(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.373(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.391(4) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.485(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 O63 1.206(3) . ?
C86 O64 1.330(14) . ?
C86 O164 1.346(5) . ?
C87 O64 1.495(17) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C187 O164 1.472(7) . ?
C187 H18A 0.9800 . ?
C187 H18B 0.9800 . ?
C187 H18C 0.9800 . ?
N61 S61 1.625(2) . ?
O61 S61 1.4356(19) . ?
O62 S61 1.4298(18) . ?
C91 N91 1.477(3) . ?
C91 C103 1.525(4) . ?
C91 C92 1.525(4) . ?
C91 H91 1.0000 . ?
C92 C93 1.532(4) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.529(3) . ?
C93 C115 1.531(3) . ?
C93 H93 1.0000 . ?
C94 C109 1.522(4) . ?
C94 C95 1.538(3) . ?
C94 H94 1.0000 . ?
C95 N91 1.465(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C101 1.382(3) . ?
C96 C97 1.387(4) . ?
C96 S91 1.762(3) . ?
C97 C98 1.380(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.396(4) . ?
C98 H98 0.9500 . ?
C99 C100 1.395(4) . ?
C99 C102 1.503(4) . ?
C100 C101 1.394(4) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 C108 1.383(4) . ?
C103 C104 1.401(4) . ?
C104 C105 1.391(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.365(5) . ?
C105 H105 0.9500 . ?
C106 C107 1.377(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.404(4) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.379(4) . ?
C109 C114 1.384(4) . ?
C110 C111 1.378(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.384(4) . ?
C111 H111 0.9500 . ?
C112 C113 1.361(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.397(4) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 C116 1.489(4) . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C116 O93 1.205(3) . ?
C116 O94 1.343(3) . ?
C117 O94 1.454(4) . ?
C117 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
N91 S91 1.624(2) . ?
O91 S91 1.433(2) . ?
O92 S91 1.4398(19) . ?
