#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:14:45 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/48/1574877.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_1574877
loop_
_publ_author_name
'Ma, Yao'
'Li, Dongxu'
'Chen, Xin'
'Hua, Xinqiang'
'Yuan, Cheng-Shan'
'Wang, Jianguo'
'Liu, Zitong'
'Zhang, Hao-Li'
'Shao, Xiangfeng'
_publ_section_title
;
 Valence state engineering in multi-heteroatom-doped PAHs: a strategy for
 tunable photophysical properties and phototheranostic potentials.
;
_journal_issue                   28
_journal_name_full               'Chemical science'
_journal_page_first              13057
_journal_page_last               13069
_journal_paper_doi               10.1039/d5sc02061a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C84 H94 N2 O20 S4'
_chemical_formula_sum            'C84 H92 N2 O20 S4'
_chemical_formula_weight         1577.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-11
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2025-02-14 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                99.057(2)
_cell_angle_beta                 96.562(2)
_cell_angle_gamma                93.372(2)
_cell_formula_units_Z            3
_cell_length_a                   15.8904(3)
_cell_length_b                   18.3627(6)
_cell_length_c                   20.0324(4)
_cell_measurement_reflns_used    15340
_cell_measurement_temperature    149.99(12)
_cell_measurement_theta_max      75.9130
_cell_measurement_theta_min      2.2700
_cell_volume                     5717.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -38.00   0.50    8.00    --  -44.30 109.00 -37.00   72
  2  ω      9.00  85.00   0.50    8.00    --   44.30-109.00-133.00  152
  3  ω   -107.00 -81.00   0.50   17.00    -- -100.00 109.00 -37.00   52
  4  ω   -162.00-130.00   0.50   17.00    -- -100.00-109.00-133.00   64
  5  ω    129.00 154.00   0.50   17.00    --  109.64 109.00 -37.00   50
  6  ω     79.00 107.00   0.50   17.00    --  109.64-109.00-133.00   56
  7  ω    -30.00  35.00   0.50    8.00    --  -44.30  19.00  60.00  130
  8  ω    -30.00  35.00   0.50    8.00    --  -44.30  19.00 120.00  130
  9  ω     43.00 118.00   0.50    8.00    --   44.30 179.00 120.00  150
 10  ω    -12.00  14.00   0.50    8.00    --   44.30 -19.00-150.00   52
 11  ω     17.00 114.00   0.50    8.00    --   44.30  77.00 -30.00  194
 12  ω     50.00 120.00   0.50    8.00    --   44.30-179.00-120.00  140
 13  ω    -95.00 -69.00   0.50   17.00    -- -100.00 125.00 150.00   52
 14  ω    -55.00 -30.00   0.50   17.00    -- -100.00 125.00   0.00   50
 15  ω    -67.00 -41.00   0.50   17.00    -- -100.00 125.00 150.00   52
 16  ω    -54.00 -29.00   0.50   17.00    -- -100.00  45.00 120.00   50
 17  ω   -172.00 -70.00   0.50   17.00    -- -100.00 -15.00 150.00  204
 18  ω    -54.00 -25.00   0.50   17.00    -- -100.00  45.00  90.00   58
 19  ω    -54.00 -28.00   0.50   17.00    -- -100.00  45.00 -60.00   52
 20  ω   -112.00 -29.00   0.50   17.00    -- -100.00 125.00 -60.00  166
 21  ω   -169.00-142.00   0.50   17.00    -- -100.00-125.00-180.00   54
 22  ω   -174.00 -79.00   0.50   17.00    -- -100.00 -45.00  90.00  190
 23  ω   -145.00 -86.00   0.50   17.00    -- -100.00 -45.00 -60.00  118
 24  ω   -135.00 -85.00   0.50   17.00    -- -100.00-125.00-180.00  100
 25  ω    -54.00 -29.00   0.50   17.00    -- -100.00  45.00-180.00   50
 26  ω   -111.00 -31.00   0.50   17.00    -- -100.00 125.00 120.00  160
 27  ω   -132.00 -79.00   0.50   17.00    -- -100.00 154.00 129.58  106
 28  ω   -111.00 -76.00   0.50   17.00    -- -100.00 125.00   0.00   70
 29  ω   -122.00 -63.00   0.50   17.00    -- -100.00 139.00-173.54  118
 30  ω    -72.00 -29.00   0.50   17.00    -- -100.00  61.00 -60.00   86
 31  ω     45.00  99.00   0.50   17.00    --  109.64 -77.00  60.00  108
 32  ω     38.00  95.00   0.50   17.00    --  109.64 -77.00  30.00  114
 33  ω     36.00  61.00   0.50   17.00    --  109.64 -61.00 150.00   50
 34  ω     92.00 174.00   0.50   17.00    --  109.64  45.00-120.00  164
 35  ω     73.00 102.00   0.50   17.00    --  109.64 -94.00 -30.00   58
 36  ω     79.00 106.00   0.50   17.00    --  109.64 -94.00  60.00   54
 37  ω     69.00 108.00   0.50   17.00    --  109.64-125.00 -30.00   78
 38  ω     40.00  77.00   0.50   17.00    --  109.64-125.00-180.00   74
 39  ω     39.00 107.00   0.50   17.00    --  109.64-125.00  60.00  136
 40  ω     43.00  68.00   0.50   17.00    --  109.64 -61.00 -90.00   50
 41  ω     44.00 103.00   0.50   17.00    --  109.64 -77.00-180.00  118
 42  ω     78.00 128.00   0.50   17.00    --  109.64  15.00  30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0032676000
_diffrn_orient_matrix_UB_12      0.0822497000
_diffrn_orient_matrix_UB_13      -0.0067183000
_diffrn_orient_matrix_UB_21      -0.0093201000
_diffrn_orient_matrix_UB_22      0.0192290000
_diffrn_orient_matrix_UB_23      0.0763419000
_diffrn_orient_matrix_UB_31      0.0973889000
_diffrn_orient_matrix_UB_32      0.0113011000
_diffrn_orient_matrix_UB_33      0.0169657000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71860
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.570
_diffrn_reflns_theta_min         2.251
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       needle
_exptl_crystal_F_000             2502
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1501
_refine_ls_number_reflns         22597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1233P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13165
_reflns_number_total             22597
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02061a2.cif
_cod_data_source_block           mayao_0410_auto
_cod_depositor_comments
'Adding full bibliography for 1574877--1574879.cif.'
_cod_database_code               1574877
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C23(H23A,H23B), C27(H27A,H27B), C30(H30A,H30B), C32(H32A,
 H32B), C35(H35A,H35B), C42(H42A,H42B), C44(H44A,H44B), C47(H47A,H47B),
 C52(H52A,H52B), C60(H60A,H60B), C63(H63A,H63B), C81(H81A,H81B), C93(H93A,H93B),
  C99(H99A,H99B), C120(H12A,H12B), C130(H13A,H13B), C133(H13C,H13D), C138(H13E,
 H13F), C143(H14A,H14B), C144(H14C,H14D), C153(H15A,H15B), C156(H15C,H15D),
 C158(H15E,H15F), C167(H16D,H16E), C168(H16F,H16G), C171(H17A,H17B), C180(H18A,
 H18B), C183(H18C,H18D), C189(H18E,H18F), C220(H22A,H22B), C225(H22C,H22D),
 C230(H23C,H23D), C231(H23E,H23F), C233(H23G,H23H), C234(H23I,H23J), C242(H24A,
 H24B), C245(H24C,H24D), C251(H25A,H25B), C254(H25C,H25D), C261(H26A,H26B),
 C265(H26C,H26D), C276(H27F,H27G), C287(H28A,H28B), C297(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 N26(H26), N106(H106), C69(H69), C82(H82), N227(H227), C283(H283)
2.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C73(H73A,H73B,H73C), C77(H77A,H77B,
 H77C), C104(H10A,H10B,H10C), C148(H14E,H14F,H14G), C164(H16A,H16B,H16C),
 C177(H17C,H17D,H17E), C192(H19C,H19D,H19E), C195(H19F,H19G,H19H), C258(H25E,
 H25F,H25G), C268(H26E,H26F,H26G), C275(H27C,H27D,H27E), C279(H27H,H27I,H27J),
 C300(H30C,H30D,H30E)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.953
_oxdiff_exptl_absorpt_empirical_full_min 0.289
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S -0.17166(4) 0.77530(5) 0.56482(5) 0.0314(2) Uani 1 1 d . . . . .
S31 S 0.04714(4) 0.57745(5) 0.74107(5) 0.0317(2) Uani 1 1 d . . . . .
S119 S 0.35562(4) 0.29655(5) 0.03667(5) 0.0328(2) Uani 1 1 d . . . . .
S139 S 0.58366(4) 0.09838(5) 0.20473(5) 0.0326(2) Uani 1 1 d . . . . .
O3 O -0.14521(13) 0.85199(15) 0.57544(13) 0.0367(6) Uani 1 1 d . . . . .
O4 O -0.26065(12) 0.75418(16) 0.54891(14) 0.0399(6) Uani 1 1 d . . . . .
O12 O -0.14628(13) 0.76234(15) 0.38968(13) 0.0358(6) Uani 1 1 d . . . . .
O15 O -0.18228(14) 0.77837(16) 0.74238(14) 0.0418(6) Uani 1 1 d . . . . .
O20 O -0.04020(13) 0.68101(15) 0.33554(13) 0.0369(6) Uani 1 1 d . . . . .
O22 O -0.09746(13) 0.70185(16) 0.81099(13) 0.0404(6) Uani 1 1 d . . . . .
O45 O 0.11562(13) 0.61299(15) 0.79077(13) 0.0379(6) Uani 1 1 d . . . . .
O46 O -0.00017(13) 0.51476(15) 0.75610(14) 0.0386(6) Uani 1 1 d . . . . .
O54 O 0.21542(13) 0.46966(14) 0.53313(13) 0.0333(5) Uani 1 1 d . . . . .
O67 O 0.19942(13) 0.47031(16) 0.66018(13) 0.0377(6) Uani 1 1 d . . . . .
O96 O 0.24604(13) 0.44336(15) 0.25851(13) 0.0346(6) Uani 1 1 d . . . . .
O115 O 0.23934(13) 0.43040(16) 0.12859(13) 0.0380(6) Uani 1 1 d . . . . .
O123 O 0.51571(12) 0.23731(14) 0.44844(13) 0.0326(5) Uani 1 1 d . . . . .
O125 O 0.40026(14) 0.35196(15) 0.00868(14) 0.0387(6) Uani 1 1 d . . . . .
O126 O 0.27718(13) 0.26139(16) -0.00027(14) 0.0408(6) Uani 1 1 d . . . . .
O134 O 0.59922(13) 0.13604(15) 0.38572(14) 0.0369(6) Uani 1 1 d . . . . .
O145 O 0.47502(15) 0.15609(16) -0.04166(14) 0.0416(6) Uani 1 1 d . . . . .
O149 O 0.54417(14) 0.02600(15) 0.20119(14) 0.0409(6) Uani 1 1 d . . . . .
O150 O 0.67443(12) 0.10638(16) 0.20863(14) 0.0401(6) Uani 1 1 d . . . . .
O157 O 0.56570(14) 0.08102(16) 0.02366(14) 0.0425(7) Uani 1 1 d . . . . .
N26 N 0.06559(15) 0.59033(17) 0.41000(16) 0.0316(6) Uani 1 1 d . . . . .
H26 H 0.071314 0.587335 0.366492 0.038 Uiso 1 1 calc R U . . .
N106 N 0.40313(15) 0.32340(16) 0.37793(16) 0.0311(6) Uani 1 1 d . . . . .
H106 H 0.405375 0.330704 0.422597 0.037 Uiso 1 1 calc R U . . .
C1 C 0.52684(18) 0.1293(2) 0.06516(19) 0.0333(8) Uani 1 1 d . . . . .
C5 C -0.11255(18) 0.7255(2) 0.50226(19) 0.0322(8) Uani 1 1 d . . . . .
C6 C -0.12727(18) 0.7309(2) 0.63520(19) 0.0319(8) Uani 1 1 d . . . . .
C7 C -0.06183(18) 0.6811(2) 0.53779(18) 0.0302(7) Uani 1 1 d . . . . .
C8 C -0.10435(17) 0.72434(19) 0.43332(19) 0.0297(7) Uani 1 1 d . . . . .
C9 C -0.13336(17) 0.7353(2) 0.7047(2) 0.0342(8) Uani 1 1 d . . . . .
C10 C -0.07044(17) 0.6840(2) 0.60778(18) 0.0310(8) Uani 1 1 d . . . . .
C11 C -0.00333(18) 0.6379(2) 0.50780(19) 0.0310(8) Uani 1 1 d . . . . .
C13 C -0.04352(18) 0.6793(2) 0.40246(18) 0.0302(7) Uani 1 1 d . . . . .
C14 C -0.08285(19) 0.6903(2) 0.74514(19) 0.0340(8) Uani 1 1 d . . . . .
C16 C -0.02194(18) 0.6425(2) 0.64664(19) 0.0323(8) Uani 1 1 d . . . . .
C17 C 0.04630(18) 0.5956(2) 0.54825(19) 0.0311(8) Uani 1 1 d . . . . .
C18 C 0.00733(18) 0.6351(2) 0.43867(18) 0.0301(7) Uani 1 1 d . . . . .
C19 C -0.21029(19) 0.8100(2) 0.4115(2) 0.0379(9) Uani 1 1 d . . . . .
H19A H -0.184454 0.851615 0.446910 0.046 Uiso 1 1 calc R U . . .
H19B H -0.254267 0.782111 0.430718 0.046 Uiso 1 1 calc R U . . .
C21 C -0.02650(18) 0.6438(2) 0.71539(18) 0.0311(8) Uani 1 1 d . . . . .
C23 C -0.2292(2) 0.8316(2) 0.7110(2) 0.0399(9) Uani 1 1 d . . . . .
H23A H -0.274004 0.805959 0.675149 0.048 Uiso 1 1 calc R U . . .
H23B H -0.190785 0.862977 0.689819 0.048 Uiso 1 1 calc R U . . .
C24 C 0.03765(18) 0.5972(2) 0.61642(19) 0.0324(8) Uani 1 1 d . . . . .
C25 C 0.10641(18) 0.5526(2) 0.51946(18) 0.0309(8) Uani 1 1 d . . . . .
C27 C -0.24888(19) 0.8385(2) 0.3495(2) 0.0372(9) Uani 1 1 d . . . . .
H27A H -0.297075 0.867477 0.361900 0.045 Uiso 1 1 calc R U . . .
H27B H -0.272061 0.795764 0.314401 0.045 Uiso 1 1 calc R U . . .
C30 C 0.0396(3) 0.7039(4) 0.3156(3) 0.081(2) Uani 1 1 d . . . . .
H30A H 0.072044 0.737858 0.354601 0.097 Uiso 1 1 calc R U . . .
H30B H 0.072068 0.659788 0.306629 0.097 Uiso 1 1 calc R U . . .
C32 C -0.0492(2) 0.6634(3) 0.8580(2) 0.0424(9) Uani 1 1 d . . . . .
H32A H 0.012146 0.670133 0.853841 0.051 Uiso 1 1 calc R U . . .
H32B H -0.066986 0.609840 0.847922 0.051 Uiso 1 1 calc R U . . .
C35 C -0.2686(2) 0.8783(2) 0.7661(2) 0.0421(9) Uani 1 1 d . . . . .
H35A H -0.222933 0.905241 0.800412 0.050 Uiso 1 1 calc R U . . .
H35B H -0.303088 0.845689 0.789223 0.050 Uiso 1 1 calc R U . . .
C36 C 0.08461(18) 0.5566(2) 0.65758(18) 0.0315(8) Uani 1 1 d . . . . .
C37 C 0.15517(18) 0.5125(2) 0.55944(18) 0.0311(8) Uani 1 1 d . . . . .
C38 C 0.11169(18) 0.5528(2) 0.44820(18) 0.0308(8) Uani 1 1 d . . . . .
C42 C -0.1886(2) 0.8863(2) 0.3189(2) 0.0424(9) Uani 1 1 d . . . . .
H42A H -0.139669 0.858032 0.307158 0.051 Uiso 1 1 calc R U . . .
H42B H -0.166666 0.930093 0.353213 0.051 Uiso 1 1 calc R U . . .
C44 C 0.0359(3) 0.7385(5) 0.2596(4) 0.105(3) Uani 1 1 d . . . . .
H44A H 0.012850 0.787068 0.271885 0.126 Uiso 1 1 calc R U . . .
H44B H 0.094876 0.748434 0.249898 0.126 Uiso 1 1 calc R U . . .
C47 C -0.0659(2) 0.6954(2) 0.9288(2) 0.0404(9) Uani 1 1 d . . . . .
H47A H -0.039392 0.665516 0.961369 0.048 Uiso 1 1 calc R U . . .
H47B H -0.127905 0.691632 0.930817 0.048 Uiso 1 1 calc R U . . .
C52 C -0.3246(3) 0.9337(3) 0.7382(3) 0.0568(12) Uani 1 1 d . . . . .
H52A H -0.371064 0.906370 0.704954 0.068 Uiso 1 1 calc R U . . .
H52B H -0.350730 0.961226 0.776093 0.068 Uiso 1 1 calc R U . . .
C53 C 0.14665(18) 0.5132(2) 0.63018(19) 0.0308(8) Uani 1 1 d . . . . .
C55 C 0.17440(17) 0.5050(2) 0.42112(19) 0.0301(7) Uani 1 1 d . . . . .
C58 C -0.2297(3) 0.9120(3) 0.2555(2) 0.0537(11) Uani 1 1 d . . . . .
H58A H -0.246233 0.869167 0.219588 0.080 Uiso 1 1 calc R U . . .
H58B H -0.189301 0.946029 0.239961 0.080 Uiso 1 1 calc R U . . .
H58C H -0.280289 0.937476 0.266085 0.080 Uiso 1 1 calc R U . . .
C60 C -0.0106(7) 0.7030(11) 0.2005(5) 0.327(15) Uani 1 1 d . . . . .
H60A H -0.034091 0.743493 0.178683 0.393 Uiso 1 1 calc R U . . .
H60B H -0.059715 0.677499 0.215878 0.393 Uiso 1 1 calc R U . . .
C63 C -0.0318(2) 0.7756(3) 0.9506(2) 0.0490(10) Uani 1 1 d . . . . .
H63A H -0.064470 0.806701 0.922647 0.059 Uiso 1 1 calc R U . . .
H63B H 0.028300 0.780758 0.942133 0.059 Uiso 1 1 calc R U . . .
C66 C -0.2780(4) 0.9885(4) 0.7040(3) 0.0817(17) Uani 1 1 d . . . . .
H66A H -0.254973 0.962059 0.664526 0.123 Uiso 1 1 calc R U . . .
H66B H -0.231405 1.015532 0.736304 0.123 Uiso 1 1 calc R U . . .
H66C H -0.317397 1.023435 0.688873 0.123 Uiso 1 1 calc R U . . .
C68 C 0.22264(17) 0.4660(2) 0.46453(18) 0.0290(7) Uani 1 1 d . . . . .
C69 C 0.18481(18) 0.4954(2) 0.35264(19) 0.0311(8) Uani 1 1 d . . . . .
H69 H 0.151279 0.520546 0.322606 0.037 Uiso 1 1 calc R U . . .
C73 C 0.0114(7) 0.6503(6) 0.1438(5) 0.173(6) Uani 1 1 d . . . . .
H73A H -0.029468 0.650616 0.103290 0.260 Uiso 1 1 calc R U . . .
H73B H 0.009672 0.600579 0.155835 0.260 Uiso 1 1 calc R U . . .
H73C H 0.068655 0.664312 0.134143 0.260 Uiso 1 1 calc R U . . .
C77 C -0.0374(3) 0.8031(3) 1.0257(3) 0.0693(15) Uani 1 1 d . . . . .
H77A H -0.096751 0.798066 1.034352 0.104 Uiso 1 1 calc R U . . .
H77B H -0.015884 0.855245 1.037350 0.104 Uiso 1 1 calc R U . . .
H77C H -0.003174 0.773763 1.053680 0.104 Uiso 1 1 calc R U . . .
C81 C 0.19122(19) 0.4589(2) 0.72843(19) 0.0344(8) Uani 1 1 d . . . . .
H81A H 0.131899 0.441923 0.732166 0.041 Uiso 1 1 calc R U . . .
H81B H 0.206975 0.505508 0.760882 0.041 Uiso 1 1 calc R U . . .
C82 C 0.28268(18) 0.42017(19) 0.44018(19) 0.0306(8) Uani 1 1 d . . . . .
H82 H 0.316117 0.395153 0.470402 0.037 Uiso 1 1 calc R U . . .
C84 C 0.24385(18) 0.4493(2) 0.32794(18) 0.0313(8) Uani 1 1 d . . . . .
C93 C 0.2506(2) 0.4006(2) 0.7439(2) 0.0409(9) Uani 1 1 d . . . . .
H93A H 0.308697 0.416707 0.736124 0.049 Uiso 1 1 calc R U . . .
H93B H 0.232289 0.353857 0.712315 0.049 Uiso 1 1 calc R U . . .
C94 C 0.29404(17) 0.4108(2) 0.37107(18) 0.0299(7) Uani 1 1 d . . . . .
C99 C 0.2520(2) 0.3870(3) 0.8166(2) 0.0455(10) Uani 1 1 d . . . . .
H99A H 0.273006 0.433221 0.848107 0.055 Uiso 1 1 calc R U . . .
H99B H 0.193296 0.373598 0.825025 0.055 Uiso 1 1 calc R U . . .
C100 C 0.35324(18) 0.3602(2) 0.34143(18) 0.0298(7) Uani 1 1 d . . . . .
C101 C 0.29658(18) 0.3936(2) 0.22917(19) 0.0320(8) Uani 1 1 d . . . . .
C104 C 0.3077(3) 0.3260(3) 0.8318(3) 0.0681(14) Uani 1 1 d . . . . .
H10A H 0.282965 0.278747 0.805004 0.102 Uiso 1 1 calc R U . . .
H10B H 0.311410 0.322867 0.880467 0.102 Uiso 1 1 calc R U . . .
H10C H 0.364646 0.336870 0.819900 0.102 Uiso 1 1 calc R U . . .
C105 C 0.34754(18) 0.3538(2) 0.26830(19) 0.0321(8) Uani 1 1 d . . . . .
C107 C 0.29170(18) 0.3846(2) 0.15629(19) 0.0316(8) Uani 1 1 d . . . . .
C111 C 0.39644(18) 0.3027(2) 0.23496(19) 0.0322(8) Uani 1 1 d . . . . .
C113 C 0.45279(18) 0.2724(2) 0.34510(19) 0.0311(8) Uani 1 1 d . . . . .
C114 C 0.34022(18) 0.3317(2) 0.12393(19) 0.0323(8) Uani 1 1 d . . . . .
C116 C 0.44838(18) 0.2603(2) 0.27310(19) 0.0329(8) Uani 1 1 d . . . . .
C117 C 0.39005(19) 0.2917(2) 0.1645(2) 0.0343(8) Uani 1 1 d . . . . .
C118 C 0.50645(17) 0.2282(2) 0.37930(19) 0.0306(8) Uani 1 1 d . . . . .
C120 C 0.23843(19) 0.4365(2) 0.05810(19) 0.0345(8) Uani 1 1 d . . . . .
H12A H 0.221766 0.387857 0.029036 0.041 Uiso 1 1 calc R U . . .
H12B H 0.295416 0.454212 0.049050 0.041 Uiso 1 1 calc R U . . .
C121 C 0.49361(18) 0.2075(2) 0.23926(19) 0.0337(8) Uani 1 1 d . . . . .
C122 C 0.43554(18) 0.2362(2) 0.13027(19) 0.0331(8) Uani 1 1 d . . . . .
C124 C 0.55294(18) 0.1731(2) 0.34358(19) 0.0314(8) Uani 1 1 d . . . . .
C127 C 0.42662(18) 0.2276(2) 0.05954(19) 0.0339(8) Uani 1 1 d . . . . .
C130 C 0.1747(2) 0.4910(2) 0.0435(2) 0.0381(9) Uani 1 1 d . . . . .
H13A H 0.191928 0.539048 0.073453 0.046 Uiso 1 1 calc R U . . .
H13B H 0.118511 0.473035 0.053903 0.046 Uiso 1 1 calc R U . . .
C131 C 0.54604(18) 0.1620(2) 0.2722(2) 0.0336(8) Uani 1 1 d . . . . .
C132 C 0.48616(18) 0.1950(2) 0.16686(19) 0.0327(8) Uani 1 1 d . . . . .
C133 C 0.45436(19) 0.1912(2) 0.4744(2) 0.0377(9) Uani 1 1 d . . . . .
H13C H 0.465504 0.138575 0.462440 0.045 Uiso 1 1 calc R U . . .
H13D H 0.396331 0.197634 0.453457 0.045 Uiso 1 1 calc R U . . .
C135 C 0.47313(18) 0.1743(2) 0.02575(19) 0.0339(8) Uani 1 1 d . . . . .
C138 C 0.1672(2) 0.5024(3) -0.0305(2) 0.0447(10) Uani 1 1 d . . . . .
H13E H 0.222989 0.522316 -0.040176 0.054 Uiso 1 1 calc R U . . .
H13F H 0.152912 0.453837 -0.060335 0.054 Uiso 1 1 calc R U . . .
C140 C 0.53249(18) 0.1405(2) 0.1358(2) 0.0324(8) Uani 1 1 d . . . . .
C143 C 0.4606(2) 0.2123(2) 0.5503(2) 0.0415(9) Uani 1 1 d . . . . .
H14A H 0.417668 0.181187 0.567453 0.050 Uiso 1 1 calc R U . . .
H14B H 0.517414 0.201900 0.570876 0.050 Uiso 1 1 calc R U . . .
C144 C 0.6431(2) 0.0738(2) 0.3590(2) 0.0395(9) Uani 1 1 d . . . . .
H14C H 0.686373 0.089372 0.331127 0.047 Uiso 1 1 calc R U . . .
H14D H 0.602626 0.035384 0.330065 0.047 Uiso 1 1 calc R U . . .
C148 C 0.1004(3) 0.5546(3) -0.0482(3) 0.0587(12) Uani 1 1 d . . . . .
H14E H 0.098814 0.559676 -0.096243 0.088 Uiso 1 1 calc R U . . .
H14F H 0.114750 0.603168 -0.019590 0.088 Uiso 1 1 calc R U . . .
H14G H 0.044675 0.534605 -0.039974 0.088 Uiso 1 1 calc R U . . .
C153 C 0.4475(2) 0.2917(2) 0.5729(2) 0.0497(10) Uani 1 1 d . . . . .
H15A H 0.391233 0.302423 0.551587 0.060 Uiso 1 1 calc R U . . .
H15B H 0.491246 0.322874 0.556667 0.060 Uiso 1 1 calc R U . . .
C156 C 0.6846(2) 0.0444(2) 0.4190(2) 0.0405(9) Uani 1 1 d . . . . .
H15C H 0.722232 0.084571 0.448372 0.049 Uiso 1 1 calc R U . . .
H15D H 0.720520 0.004754 0.402619 0.049 Uiso 1 1 calc R U . . .
C158 C 0.4328(2) 0.1991(2) -0.0870(2) 0.0411(9) Uani 1 1 d . . . . .
H15E H 0.458033 0.250863 -0.077156 0.049 Uiso 1 1 calc R U . . .
H15F H 0.371728 0.199188 -0.081450 0.049 Uiso 1 1 calc R U . . .
C164 C 0.4521(3) 0.3130(3) 0.6510(3) 0.0651(14) Uani 1 1 d . . . . .
H16A H 0.445483 0.366002 0.662898 0.098 Uiso 1 1 calc R U . . .
H16B H 0.507215 0.301663 0.672620 0.098 Uiso 1 1 calc R U . . .
H16C H 0.406492 0.284752 0.667189 0.098 Uiso 1 1 calc R U . . .
C167 C 0.6223(2) 0.0138(3) 0.4613(2) 0.0515(11) Uani 1 1 d . . . . .
H16D H 0.586497 -0.028154 0.432698 0.062 Uiso 1 1 calc R U . . .
H16E H 0.584437 0.052620 0.475977 0.062 Uiso 1 1 calc R U . . .
C168 C 0.6248(2) 0.0348(2) 0.0530(2) 0.0422(9) Uani 1 1 d . . . . .
H16F H 0.594614 -0.001025 0.075789 0.051 Uiso 1 1 calc R U . . .
H16G H 0.668041 0.065366 0.087063 0.051 Uiso 1 1 calc R U . . .
C171 C 0.4440(2) 0.1641(2) -0.1591(2) 0.0427(9) Uani 1 1 d . . . . .
H17A H 0.418510 0.112518 -0.167417 0.051 Uiso 1 1 calc R U . . .
H17B H 0.411873 0.191141 -0.191374 0.051 Uiso 1 1 calc R U . . .
C177 C 0.6661(3) -0.0123(3) 0.5240(3) 0.0691(15) Uani 1 1 d . . . . .
H17C H 0.701563 -0.052378 0.509656 0.104 Uiso 1 1 calc R U . . .
H17D H 0.623123 -0.030376 0.550123 0.104 Uiso 1 1 calc R U . . .
H17E H 0.701736 0.028968 0.552414 0.104 Uiso 1 1 calc R U . . .
C180 C 0.6663(2) -0.0052(2) -0.0046(2) 0.0403(9) Uani 1 1 d . . . . .
H18A H 0.622173 -0.035630 -0.038035 0.048 Uiso 1 1 calc R U . . .
H18B H 0.693883 0.031478 -0.028132 0.048 Uiso 1 1 calc R U . . .
C183 C 0.5345(3) 0.1635(3) -0.1743(3) 0.0613(13) Uani 1 1 d . . . . .
H18C H 0.565927 0.132990 -0.144901 0.074 Uiso 1 1 calc R U . . .
H18D H 0.561721 0.214601 -0.163058 0.074 Uiso 1 1 calc R U . . .
C189 C 0.7316(2) -0.0543(3) 0.0199(3) 0.0538(11) Uani 1 1 d . . . . .
H18E H 0.703209 -0.094138 0.039316 0.065 Uiso 1 1 calc R U . . .
H18F H 0.772770 -0.024931 0.056521 0.065 Uiso 1 1 calc R U . . .
C192 C 0.5412(3) 0.1333(3) -0.2484(3) 0.0680(14) Uani 1 1 d . . . . .
H19C H 0.510400 0.163418 -0.277747 0.102 Uiso 1 1 calc R U . . .
H19D H 0.516436 0.082036 -0.259321 0.102 Uiso 1 1 calc R U . . .
H19E H 0.601115 0.134876 -0.255897 0.102 Uiso 1 1 calc R U . . .
C195 C 0.7790(3) -0.0886(3) -0.0378(3) 0.0752(16) Uani 1 1 d . . . . .
H19F H 0.738003 -0.113998 -0.075795 0.113 Uiso 1 1 calc R U . . .
H19G H 0.816600 -0.124240 -0.021467 0.113 Uiso 1 1 calc R U . . .
H19H H 0.812911 -0.049639 -0.053256 0.113 Uiso 1 1 calc R U . . .
S203 S 0.12041(4) 0.83957(5) 0.68015(5) 0.0299(2) Uani 1 1 d . . . . .
S232 S 0.34358(4) 0.64234(5) 0.85279(4) 0.02911(19) Uani 1 1 d . . . . .
O204 O 0.15488(13) 0.91438(14) 0.68718(13) 0.0351(6) Uani 1 1 d . . . . .
O205 O 0.02967(12) 0.82656(15) 0.67129(14) 0.0381(6) Uani 1 1 d . . . . .
O213 O 0.12811(13) 0.81463(14) 0.50122(13) 0.0338(6) Uani 1 1 d . . . . .
O217 O 0.12658(15) 0.85315(16) 0.85999(14) 0.0440(7) Uani 1 1 d . . . . .
O221 O 0.22306(12) 0.72228(14) 0.44214(12) 0.0329(5) Uani 1 1 d . . . . .
O224 O 0.20970(16) 0.77331(17) 0.92627(14) 0.0469(7) Uani 1 1 d . . . . .
O247 O 0.29676(13) 0.58171(14) 0.87224(13) 0.0351(6) Uani 1 1 d . . . . .
O248 O 0.41586(13) 0.67773(15) 0.89855(13) 0.0371(6) Uani 1 1 d . . . . .
O255 O 0.48674(12) 0.51604(14) 0.63786(12) 0.0309(5) Uani 1 1 d . . . . .
O262 O 0.48322(13) 0.52510(15) 0.76703(13) 0.0358(6) Uani 1 1 d . . . . .
N227 N 0.33071(14) 0.63356(16) 0.51514(15) 0.0291(6) Uani 1 1 d . . . . .
H227 H 0.332421 0.628175 0.470891 0.035 Uiso 1 1 calc R U . . .
C202 C 0.37177(18) 0.6149(2) 0.76718(18) 0.0288(7) Uani 1 1 d . . . . .
C206 C 0.16883(18) 0.7819(2) 0.61439(19) 0.0323(8) Uani 1 1 d . . . . .
C207 C 0.16729(17) 0.7960(2) 0.74952(19) 0.0316(8) Uani 1 1 d . . . . .
C208 C 0.21948(17) 0.7366(2) 0.64872(18) 0.0295(7) Uani 1 1 d . . . . .
C209 C 0.17071(17) 0.7763(2) 0.54382(19) 0.0299(7) Uani 1 1 d . . . . .
C210 C 0.21834(17) 0.7444(2) 0.72031(19) 0.0305(8) Uani 1 1 d . . . . .
C211 C 0.16834(19) 0.8047(2) 0.82013(19) 0.0332(8) Uani 1 1 d . . . . .
C212 C 0.27235(18) 0.6883(2) 0.61672(18) 0.0300(7) Uani 1 1 d . . . . .
C214 C 0.22494(17) 0.72620(19) 0.51085(18) 0.0290(7) Uani 1 1 d . . . . .
C215 C 0.26902(17) 0.7039(2) 0.75792(19) 0.0308(8) Uani 1 1 d . . . . .
C216 C 0.22004(19) 0.7604(2) 0.86002(19) 0.0332(8) Uani 1 1 d . . . . .
C218 C 0.32323(17) 0.6468(2) 0.65632(18) 0.0283(7) Uani 1 1 d . . . . .
C219 C 0.27632(17) 0.68169(19) 0.54620(18) 0.0280(7) Uani 1 1 d . . . . .
C220 C 0.07062(19) 0.8674(2) 0.5267(2) 0.0352(8) Uani 1 1 d . . . . .
H22A H 0.101994 0.907526 0.560832 0.042 Uiso 1 1 calc R U . . .
H22B H 0.026467 0.842823 0.548408 0.042 Uiso 1 1 calc R U . . .
C222 C 0.32227(18) 0.6538(2) 0.72592(19) 0.0309(8) Uani 1 1 d . . . . .
C223 C 0.27209(18) 0.7101(2) 0.82832(18) 0.0308(8) Uani 1 1 d . . . . .
C225 C 0.0702(2) 0.8995(2) 0.8284(2) 0.0432(9) Uani 1 1 d . . . . .
H22C H 0.023143 0.868862 0.798335 0.052 Uiso 1 1 calc R U . . .
H22D H 0.101254 0.929173 0.800445 0.052 Uiso 1 1 calc R U . . .
C226 C 0.37899(17) 0.60003(19) 0.62524(18) 0.0271(7) Uani 1 1 d . . . . .
C230 C 0.03052(18) 0.8983(2) 0.4663(2) 0.0360(8) Uani 1 1 d . . . . .
H23C H -0.013996 0.930421 0.481196 0.043 Uiso 1 1 calc R U . . .
H23D H 0.002471 0.856812 0.431779 0.043 Uiso 1 1 calc R U . . .
C231 C 0.2967(2) 0.7600(3) 0.4229(2) 0.0452(10) Uani 1 1 d . . . . .
H23E H 0.349205 0.740538 0.442247 0.054 Uiso 1 1 calc R U . . .
H23F H 0.298798 0.813638 0.440636 0.054 Uiso 1 1 calc R U . . .
C233 C 0.2568(3) 0.7334(3) 0.9728(2) 0.0483(10) Uani 1 1 d . . . . .
H23G H 0.318135 0.749408 0.978113 0.058 Uiso 1 1 calc R U . . .
H23H H 0.249194 0.679595 0.955671 0.058 Uiso 1 1 calc R U . . .
C234 C 0.0357(2) 0.9497(2) 0.8840(2) 0.0457(10) Uani 1 1 d . . . . .
H23I H 0.082955 0.982589 0.911632 0.055 Uiso 1 1 calc R U . . .
H23J H 0.010010 0.919504 0.914339 0.055 Uiso 1 1 calc R U . . .
C237 C 0.43031(18) 0.56162(19) 0.66580(18) 0.0287(7) Uani 1 1 d . . . . .
C238 C 0.37908(17) 0.59662(19) 0.55298(18) 0.0279(7) Uani 1 1 d . . . . .
C242 C 0.0927(2) 0.9423(2) 0.4335(2) 0.0407(9) Uani 1 1 d . . . . .
H24A H 0.137451 0.910414 0.418533 0.049 Uiso 1 1 calc R U . . .
H24B H 0.120464 0.984212 0.467649 0.049 Uiso 1 1 calc R U . . .
C245 C 0.2902(2) 0.7474(3) 0.3468(2) 0.0454(10) Uani 1 1 d . . . . .
H24C H 0.339539 0.774345 0.333185 0.054 Uiso 1 1 calc R U . . .
H24D H 0.238197 0.768531 0.328527 0.054 Uiso 1 1 calc R U . . .
C246 C 0.42868(17) 0.56689(19) 0.73747(18) 0.0282(7) Uani 1 1 d . . . . .
C251 C 0.2217(3) 0.7512(3) 1.0406(2) 0.0533(11) Uani 1 1 d . . . . .
H25A H 0.160411 0.734781 1.034155 0.064 Uiso 1 1 calc R U . . .
H25B H 0.250713 0.723071 1.073557 0.064 Uiso 1 1 calc R U . . .
C254 C -0.0307(3) 0.9965(3) 0.8551(3) 0.0629(14) Uani 1 1 d . . . . .
H25C H -0.056772 1.024151 0.893012 0.076 Uiso 1 1 calc R U . . .
H25D H -0.076129 0.963632 0.825256 0.076 Uiso 1 1 calc R U . . .
C258 C 0.0502(3) 0.9721(3) 0.3726(2) 0.0494(10) Uani 1 1 d . . . . .
H25E H 0.023701 0.930738 0.338166 0.074 Uiso 1 1 calc R U . . .
H25F H 0.092760 1.000206 0.353125 0.074 Uiso 1 1 calc R U . . .
H25G H 0.006561 1.004468 0.387300 0.074 Uiso 1 1 calc R U . . .
C261 C 0.2873(3) 0.6663(3) 0.3150(3) 0.0583(12) Uani 1 1 d . . . . .
H26A H 0.338006 0.644530 0.334773 0.070 Uiso 1 1 calc R U . . .
H26B H 0.236428 0.639752 0.326749 0.070 Uiso 1 1 calc R U . . .
C265 C 0.2329(3) 0.8318(3) 1.0698(3) 0.0686(14) Uani 1 1 d . . . . .
H26C H 0.199705 0.859857 1.039110 0.082 Uiso 1 1 calc R U . . .
H26D H 0.293532 0.849478 1.073232 0.082 Uiso 1 1 calc R U . . .
C268 C 0.0066(4) 1.0510(4) 0.8146(3) 0.090(2) Uani 1 1 d . . . . .
H26E H 0.028262 1.023792 0.774851 0.135 Uiso 1 1 calc R U . . .
H26F H 0.053131 1.082403 0.843405 0.135 Uiso 1 1 calc R U . . .
H26G H -0.037614 1.081913 0.799429 0.135 Uiso 1 1 calc R U . . .
C269 C 0.49064(17) 0.50990(19) 0.56839(18) 0.0281(7) Uani 1 1 d . . . . .
C275 C 0.2848(4) 0.6547(4) 0.2380(3) 0.0825(18) Uani 1 1 d . . . . .
H27C H 0.234966 0.676487 0.218068 0.124 Uiso 1 1 calc R U . . .
H27D H 0.281159 0.601611 0.220199 0.124 Uiso 1 1 calc R U . . .
H27E H 0.336480 0.678554 0.226034 0.124 Uiso 1 1 calc R U . . .
C276 C 0.47960(19) 0.5165(2) 0.83675(18) 0.0325(8) Uani 1 1 d . . . . .
H27F H 0.421074 0.500257 0.843455 0.039 Uiso 1 1 calc R U . . .
H27G H 0.497282 0.563870 0.867562 0.039 Uiso 1 1 calc R U . . .
C279 C 0.2030(4) 0.8459(4) 1.1411(3) 0.091(2) Uani 1 1 d . . . . .
H27H H 0.143471 0.827073 1.137976 0.137 Uiso 1 1 calc R U . . .
H27I H 0.208503 0.899193 1.158445 0.137 Uiso 1 1 calc R U . . .
H27J H 0.238162 0.820533 1.172254 0.137 Uiso 1 1 calc R U . . .
C283 C 0.54974(17) 0.46354(19) 0.54384(18) 0.0279(7) Uani 1 1 d . . . . .
H283 H 0.583463 0.438950 0.574250 0.033 Uiso 1 1 calc R U . . .
C287 C 0.53974(19) 0.4585(2) 0.85129(19) 0.0338(8) Uani 1 1 d . . . . .
H28A H 0.597885 0.475781 0.844494 0.041 Uiso 1 1 calc R U . . .
H28B H 0.522576 0.412271 0.818695 0.041 Uiso 1 1 calc R U . . .
C294 C 0.56015(17) 0.45270(19) 0.47552(18) 0.0276(7) Uani 1 1 d . . . . .
C297 C 0.5403(2) 0.4428(2) 0.9237(2) 0.0380(8) Uani 1 1 d . . . . .
H29A H 0.556372 0.489391 0.956044 0.046 Uiso 1 1 calc R U . . .
H29B H 0.482128 0.425100 0.930076 0.046 Uiso 1 1 calc R U . . .
C300 C 0.6008(2) 0.3858(3) 0.9401(2) 0.0489(10) Uani 1 1 d . . . . .
H30C H 0.587201 0.340337 0.906704 0.073 Uiso 1 1 calc R U . . .
H30D H 0.595355 0.375028 0.985839 0.073 Uiso 1 1 calc R U . . .
H30E H 0.659246 0.405049 0.938320 0.073 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 0.0181 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
_geom_angle_publ_flag
O3 S2 O4 117.80(15) . . ?
O3 S2 C5 109.65(16) . . ?
O3 S2 C6 111.65(16) . . ?
O4 S2 C5 110.74(15) . . ?
O4 S2 C6 109.73(15) . . ?
C5 S2 C6 94.92(16) . . ?
O45 S31 C21 111.50(16) . . ?
O45 S31 C36 109.85(14) . . ?
O46 S31 O45 118.18(16) . . ?
O46 S31 C21 109.19(14) . . ?
O46 S31 C36 110.97(17) . . ?
C21 S31 C36 94.65(16) . . ?
O125 S119 O126 118.64(17) . . ?
O125 S119 C114 110.09(17) . . ?
O125 S119 C127 110.48(15) . . ?
O126 S119 C114 109.88(15) . . ?
O126 S119 C127 110.54(16) . . ?
C114 S119 C127 94.58(17) . . ?
O149 S139 O150 117.82(16) . . ?
O149 S139 C131 110.03(16) . . ?
O149 S139 C140 108.91(16) . . ?
O150 S139 C131 111.15(15) . . ?
O150 S139 C140 111.77(16) . . ?
C131 S139 C140 94.74(17) . . ?
C8 O12 C19 120.6(3) . . ?
C9 O15 C23 118.5(3) . . ?
C13 O20 C30 117.6(3) . . ?
C14 O22 C32 118.1(3) . . ?
C37 O54 C68 117.5(3) . . ?
C53 O67 C81 119.6(3) . . ?
C101 O96 C84 117.6(3) . . ?
C107 O115 C120 119.6(3) . . ?
C118 O123 C133 113.0(3) . . ?
C124 O134 C144 120.7(3) . . ?
C135 O145 C158 119.5(3) . . ?
C1 O157 C168 119.1(3) . . ?
C18 N26 H26 120.4 . . ?
C38 N26 H26 120.4 . . ?
C38 N26 C18 119.2(3) . . ?
C100 N106 H106 120.5 . . ?
C100 N106 C113 119.1(3) . . ?
C113 N106 H106 120.5 . . ?
O157 C1 C135 110.9(3) . . ?
O157 C1 C140 128.9(3) . . ?
C140 C1 C135 120.3(3) . . ?
C7 C5 S2 105.5(3) . . ?
C7 C5 C8 117.8(3) . . ?
C8 C5 S2 136.6(3) . . ?
C9 C6 S2 137.5(3) . . ?
C10 C6 S2 105.2(3) . . ?
C10 C6 C9 117.2(3) . . ?
C5 C7 C10 116.7(3) . . ?
C11 C7 C5 122.6(3) . . ?
C11 C7 C10 120.6(3) . . ?
O12 C8 C5 127.9(3) . . ?
O12 C8 C13 112.8(3) . . ?
C5 C8 C13 119.3(3) . . ?
O15 C9 C6 127.5(3) . . ?
O15 C9 C14 112.1(3) . . ?
C6 C9 C14 120.4(3) . . ?
C6 C10 C7 117.6(3) . . ?
C16 C10 C6 122.0(3) . . ?
C16 C10 C7 120.3(3) . . ?
C7 C11 C17 118.5(3) . . ?
C7 C11 C18 121.6(3) . . ?
C18 C11 C17 119.9(3) . . ?
O20 C13 C8 115.4(3) . . ?
O20 C13 C18 122.1(3) . . ?
C18 C13 C8 122.4(3) . . ?
O22 C14 C9 111.8(3) . . ?
O22 C14 C21 127.7(3) . . ?
C21 C14 C9 120.4(3) . . ?
C10 C16 C21 123.1(3) . . ?
C10 C16 C24 119.7(3) . . ?
C21 C16 C24 117.2(3) . . ?
C24 C17 C11 121.4(3) . . ?
C24 C17 C25 119.1(3) . . ?
C25 C17 C11 119.6(3) . . ?
N26 C18 C11 120.1(3) . . ?
N26 C18 C13 123.7(3) . . ?
C13 C18 C11 116.2(3) . . ?
O12 C19 H19A 110.4 . . ?
O12 C19 H19B 110.4 . . ?
O12 C19 C27 106.7(3) . . ?
H19A C19 H19B 108.6 . . ?
C27 C19 H19A 110.4 . . ?
C27 C19 H19B 110.4 . . ?
C14 C21 S31 137.8(3) . . ?
C16 C21 S31 105.4(2) . . ?
C16 C21 C14 116.8(3) . . ?
O15 C23 H23A 110.2 . . ?
O15 C23 H23B 110.2 . . ?
O15 C23 C35 107.4(3) . . ?
H23A C23 H23B 108.5 . . ?
C35 C23 H23A 110.2 . . ?
C35 C23 H23B 110.2 . . ?
C17 C24 C16 119.4(3) . . ?
C36 C24 C16 117.4(3) . . ?
C36 C24 C17 123.2(3) . . ?
C17 C25 C38 116.3(3) . . ?
C37 C25 C17 119.1(3) . . ?
C37 C25 C38 124.5(3) . . ?
C19 C27 H27A 108.6 . . ?
C19 C27 H27B 108.6 . . ?
C19 C27 C42 114.8(3) . . ?
H27A C27 H27B 107.5 . . ?
C42 C27 H27A 108.6 . . ?
C42 C27 H27B 108.6 . . ?
O20 C30 H30A 108.2 . . ?
O20 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C44 C30 O20 116.3(4) . . ?
C44 C30 H30A 108.2 . . ?
C44 C30 H30B 108.2 . . ?
O22 C32 H32A 110.2 . . ?
O22 C32 H32B 110.2 . . ?
O22 C32 C47 107.6(3) . . ?
H32A C32 H32B 108.5 . . ?
C47 C32 H32A 110.2 . . ?
C47 C32 H32B 110.2 . . ?
C23 C35 H35A 109.2 . . ?
C23 C35 H35B 109.2 . . ?
C23 C35 C52 112.2(4) . . ?
H35A C35 H35B 107.9 . . ?
C52 C35 H35A 109.2 . . ?
C52 C35 H35B 109.2 . . ?
C24 C36 S31 105.3(2) . . ?
C24 C36 C53 119.1(3) . . ?
C53 C36 S31 135.6(3) . . ?
O54 C37 C25 121.0(3) . . ?
O54 C37 C53 116.5(3) . . ?
C25 C37 C53 122.5(3) . . ?
N26 C38 C25 124.9(3) . . ?
N26 C38 C55 121.8(3) . . ?
C25 C38 C55 113.3(3) . . ?
C27 C42 H42A 109.0 . . ?
C27 C42 H42B 109.0 . . ?
C27 C42 C58 112.9(3) . . ?
H42A C42 H42B 107.8 . . ?
C58 C42 H42A 109.0 . . ?
C58 C42 H42B 109.0 . . ?
C30 C44 H44A 107.8 . . ?
C30 C44 H44B 107.8 . . ?
H44A C44 H44B 107.1 . . ?
C60 C44 C30 118.1(9) . . ?
C60 C44 H44A 107.8 . . ?
C60 C44 H44B 107.8 . . ?
C32 C47 H47A 108.9 . . ?
C32 C47 H47B 108.9 . . ?
C32 C47 C63 113.2(4) . . ?
H47A C47 H47B 107.8 . . ?
C63 C47 H47A 108.9 . . ?
C63 C47 H47B 108.9 . . ?
C35 C52 H52A 108.8 . . ?
C35 C52 H52B 108.8 . . ?
H52A C52 H52B 107.6 . . ?
C66 C52 C35 114.0(4) . . ?
C66 C52 H52A 108.8 . . ?
C66 C52 H52B 108.8 . . ?
O67 C53 C36 129.5(3) . . ?
O67 C53 C37 113.6(3) . . ?
C36 C53 C37 116.9(3) . . ?
C68 C55 C38 119.5(3) . . ?
C69 C55 C38 121.1(3) . . ?
C69 C55 C68 119.3(3) . . ?
C42 C58 H58A 109.5 . . ?
C42 C58 H58B 109.5 . . ?
C42 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C44 C60 H60A 104.2 . . ?
C44 C60 H60B 104.2 . . ?
C44 C60 C73 132.2(14) . . ?
H60A C60 H60B 105.5 . . ?
C73 C60 H60A 104.2 . . ?
C73 C60 H60B 104.2 . . ?
C47 C63 H63A 109.2 . . ?
C47 C63 H63B 109.2 . . ?
C47 C63 C77 112.2(4) . . ?
H63A C63 H63B 107.9 . . ?
C77 C63 H63A 109.2 . . ?
C77 C63 H63B 109.2 . . ?
C52 C66 H66A 109.5 . . ?
C52 C66 H66B 109.5 . . ?
C52 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O54 C68 C55 124.1(3) . . ?
O54 C68 C82 115.1(3) . . ?
C82 C68 C55 120.8(3) . . ?
C55 C69 H69 119.9 . . ?
C84 C69 C55 120.1(3) . . ?
C84 C69 H69 119.9 . . ?
C60 C73 H73A 109.5 . . ?
C60 C73 H73B 109.5 . . ?
C60 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C63 C77 H77A 109.5 . . ?
C63 C77 H77B 109.5 . . ?
C63 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O67 C81 H81A 110.4 . . ?
O67 C81 H81B 110.4 . . ?
O67 C81 C93 106.8(3) . . ?
H81A C81 H81B 108.6 . . ?
C93 C81 H81A 110.4 . . ?
C93 C81 H81B 110.4 . . ?
C68 C82 H82 120.0 . . ?
C68 C82 C94 120.1(3) . . ?
C94 C82 H82 120.0 . . ?
O96 C84 C94 124.6(3) . . ?
C69 C84 O96 114.0(3) . . ?
C69 C84 C94 121.3(3) . . ?
C81 C93 H93A 109.2 . . ?
C81 C93 H93B 109.2 . . ?
C81 C93 C99 111.9(3) . . ?
H93A C93 H93B 107.9 . . ?
C99 C93 H93A 109.2 . . ?
C99 C93 H93B 109.2 . . ?
C82 C94 C84 118.3(3) . . ?
C82 C94 C100 122.7(3) . . ?
C84 C94 C100 118.9(3) . . ?
C93 C99 H99A 109.1 . . ?
C93 C99 H99B 109.1 . . ?
H99A C99 H99B 107.8 . . ?
C104 C99 C93 112.6(4) . . ?
C104 C99 H99A 109.1 . . ?
C104 C99 H99B 109.1 . . ?
N106 C100 C94 122.8(3) . . ?
N106 C100 C105 124.4(3) . . ?
C105 C100 C94 112.8(3) . . ?
O96 C101 C105 120.8(3) . . ?
O96 C101 C107 115.9(3) . . ?
C105 C101 C107 123.3(3) . . ?
C99 C104 H10A 109.5 . . ?
C99 C104 H10B 109.5 . . ?
C99 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C101 C105 C100 125.0(3) . . ?
C101 C105 C111 117.9(3) . . ?
C111 C105 C100 117.0(3) . . ?
O115 C107 C101 113.2(3) . . ?
O115 C107 C114 129.1(3) . . ?
C114 C107 C101 117.6(3) . . ?
C105 C111 C116 119.6(3) . . ?
C117 C111 C105 119.3(3) . . ?
C117 C111 C116 121.1(3) . . ?
N106 C113 C116 120.3(3) . . ?
N106 C113 C118 123.7(3) . . ?
C118 C113 C116 116.0(3) . . ?
C107 C114 S119 136.1(3) . . ?
C117 C114 S119 106.0(3) . . ?
C117 C114 C107 117.9(3) . . ?
C111 C116 C113 119.6(3) . . ?
C121 C116 C111 119.1(3) . . ?
C121 C116 C113 121.3(3) . . ?
C111 C117 C114 123.9(3) . . ?
C111 C117 C122 119.3(3) . . ?
C114 C117 C122 116.7(3) . . ?
O123 C118 C113 119.8(3) . . ?
O123 C118 C124 118.0(3) . . ?
C113 C118 C124 122.2(3) . . ?
O115 C120 H12A 110.4 . . ?
O115 C120 H12B 110.4 . . ?
O115 C120 C130 106.5(3) . . ?
H12A C120 H12B 108.6 . . ?
C130 C120 H12A 110.4 . . ?
C130 C120 H12B 110.4 . . ?
C116 C121 C131 123.5(4) . . ?
C116 C121 C132 120.2(3) . . ?
C131 C121 C132 116.2(3) . . ?
C127 C122 C117 116.9(3) . . ?
C132 C122 C117 120.0(3) . . ?
C132 C122 C127 123.1(3) . . ?
O134 C124 C118 112.7(3) . . ?
O134 C124 C131 127.1(3) . . ?
C131 C124 C118 120.2(3) . . ?
C122 C127 S119 105.8(3) . . ?
C122 C127 C135 117.0(3) . . ?
C135 C127 S119 137.2(3) . . ?
C120 C130 H13A 109.2 . . ?
C120 C130 H13B 109.2 . . ?
C120 C130 C138 111.8(3) . . ?
H13A C130 H13B 107.9 . . ?
C138 C130 H13A 109.2 . . ?
C138 C130 H13B 109.2 . . ?
C121 C131 S139 105.8(3) . . ?
C121 C131 C124 116.7(3) . . ?
C124 C131 S139 137.4(3) . . ?
C122 C132 C121 120.4(3) . . ?
C122 C132 C140 122.2(4) . . ?
C140 C132 C121 117.4(3) . . ?
O123 C133 H13C 109.8 . . ?
O123 C133 H13D 109.8 . . ?
O123 C133 C143 109.6(3) . . ?
H13C C133 H13D 108.2 . . ?
C143 C133 H13C 109.8 . . ?
C143 C133 H13D 109.8 . . ?
O145 C135 C1 112.3(3) . . ?
O145 C135 C127 127.9(3) . . ?
C127 C135 C1 119.8(3) . . ?
C130 C138 H13E 108.9 . . ?
C130 C138 H13F 108.9 . . ?
H13E C138 H13F 107.7 . . ?
C148 C138 C130 113.4(4) . . ?
C148 C138 H13E 108.9 . . ?
C148 C138 H13F 108.9 . . ?
C1 C140 S139 136.8(3) . . ?
C132 C140 S139 105.6(3) . . ?
C132 C140 C1 117.5(3) . . ?
C133 C143 H14A 108.9 . . ?
C133 C143 H14B 108.9 . . ?
H14A C143 H14B 107.7 . . ?
C153 C143 C133 113.3(4) . . ?
C153 C143 H14A 108.9 . . ?
C153 C143 H14B 108.9 . . ?
O134 C144 H14C 110.4 . . ?
O134 C144 H14D 110.4 . . ?
O134 C144 C156 106.6(3) . . ?
H14C C144 H14D 108.6 . . ?
C156 C144 H14C 110.4 . . ?
C156 C144 H14D 110.4 . . ?
C138 C148 H14E 109.5 . . ?
C138 C148 H14F 109.5 . . ?
C138 C148 H14G 109.5 . . ?
H14E C148 H14F 109.5 . . ?
H14E C148 H14G 109.5 . . ?
H14F C148 H14G 109.5 . . ?
C143 C153 H15A 108.9 . . ?
C143 C153 H15B 108.9 . . ?
C143 C153 C164 113.2(4) . . ?
H15A C153 H15B 107.8 . . ?
C164 C153 H15A 108.9 . . ?
C164 C153 H15B 108.9 . . ?
C144 C156 H15C 108.8 . . ?
C144 C156 H15D 108.8 . . ?
C144 C156 C167 113.7(3) . . ?
H15C C156 H15D 107.7 . . ?
C167 C156 H15C 108.8 . . ?
C167 C156 H15D 108.8 . . ?
O145 C158 H15E 110.3 . . ?
O145 C158 H15F 110.3 . . ?
O145 C158 C171 107.3(3) . . ?
H15E C158 H15F 108.5 . . ?
C171 C158 H15E 110.3 . . ?
C171 C158 H15F 110.3 . . ?
C153 C164 H16A 109.5 . . ?
C153 C164 H16B 109.5 . . ?
C153 C164 H16C 109.5 . . ?
H16A C164 H16B 109.5 . . ?
H16A C164 H16C 109.5 . . ?
H16B C164 H16C 109.5 . . ?
C156 C167 H16D 109.1 . . ?
C156 C167 H16E 109.1 . . ?
C156 C167 C177 112.7(3) . . ?
H16D C167 H16E 107.8 . . ?
C177 C167 H16D 109.1 . . ?
C177 C167 H16E 109.1 . . ?
O157 C168 H16F 110.3 . . ?
O157 C168 H16G 110.3 . . ?
O157 C168 C180 107.0(3) . . ?
H16F C168 H16G 108.6 . . ?
C180 C168 H16F 110.3 . . ?
C180 C168 H16G 110.3 . . ?
C158 C171 H17A 108.5 . . ?
C158 C171 H17B 108.5 . . ?
H17A C171 H17B 107.5 . . ?
C183 C171 C158 115.0(3) . . ?
C183 C171 H17A 108.5 . . ?
C183 C171 H17B 108.5 . . ?
C167 C177 H17C 109.5 . . ?
C167 C177 H17D 109.5 . . ?
C167 C177 H17E 109.5 . . ?
H17C C177 H17D 109.5 . . ?
H17C C177 H17E 109.5 . . ?
H17D C177 H17E 109.5 . . ?
C168 C180 H18A 109.2 . . ?
C168 C180 H18B 109.2 . . ?
H18A C180 H18B 107.9 . . ?
C189 C180 C168 112.1(4) . . ?
C189 C180 H18A 109.2 . . ?
C189 C180 H18B 109.2 . . ?
C171 C183 H18C 109.1 . . ?
C171 C183 H18D 109.1 . . ?
C171 C183 C192 112.6(4) . . ?
H18C C183 H18D 107.8 . . ?
C192 C183 H18C 109.1 . . ?
C192 C183 H18D 109.1 . . ?
C180 C189 H18E 109.3 . . ?
C180 C189 H18F 109.3 . . ?
C180 C189 C195 111.4(4) . . ?
H18E C189 H18F 108.0 . . ?
C195 C189 H18E 109.3 . . ?
C195 C189 H18F 109.3 . . ?
C183 C192 H19C 109.5 . . ?
C183 C192 H19D 109.5 . . ?
C183 C192 H19E 109.5 . . ?
H19C C192 H19D 109.5 . . ?
H19C C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C189 C195 H19F 109.5 . . ?
C189 C195 H19G 109.5 . . ?
C189 C195 H19H 109.5 . . ?
H19F C195 H19G 109.5 . . ?
H19F C195 H19H 109.5 . . ?
H19G C195 H19H 109.5 . . ?
O204 S203 O205 117.36(15) . . ?
O204 S203 C206 109.44(16) . . ?
O204 S203 C207 110.52(15) . . ?
O205 S203 C206 112.03(15) . . ?
O205 S203 C207 110.49(15) . . ?
C207 S203 C206 94.71(16) . . ?
O247 S232 O248 118.11(16) . . ?
O247 S232 C202 109.44(16) . . ?
O247 S232 C223 110.31(14) . . ?
O248 S232 C202 111.05(14) . . ?
O248 S232 C223 110.89(16) . . ?
C223 S232 C202 94.53(16) . . ?
C209 O213 C220 119.9(3) . . ?
C211 O217 C225 119.0(3) . . ?
C214 O221 C231 113.3(3) . . ?
C216 O224 C233 119.2(3) . . ?
C237 O255 C269 118.0(3) . . ?
C246 O262 C276 119.7(3) . . ?
C219 N227 H227 120.5 . . ?
C238 N227 H227 120.5 . . ?
C238 N227 C219 118.9(3) . . ?
C222 C202 S232 105.6(2) . . ?
C222 C202 C246 118.8(3) . . ?
C246 C202 S232 135.6(3) . . ?
C208 C206 S203 105.6(3) . . ?
C208 C206 C209 117.4(3) . . ?
C209 C206 S203 136.9(3) . . ?
C210 C207 S203 105.7(3) . . ?
C210 C207 C211 116.9(3) . . ?
C211 C207 S203 137.3(3) . . ?
C206 C208 C210 116.5(3) . . ?
C212 C208 C206 123.2(3) . . ?
C212 C208 C210 120.2(3) . . ?
O213 C209 C206 127.4(3) . . ?
O213 C209 C214 113.2(3) . . ?
C206 C209 C214 119.4(3) . . ?
C207 C210 C208 117.3(3) . . ?
C215 C210 C207 122.7(3) . . ?
C215 C210 C208 120.0(3) . . ?
O217 C211 C207 127.5(3) . . ?
O217 C211 C216 111.8(3) . . ?
C207 C211 C216 120.7(3) . . ?
C208 C212 C218 118.8(3) . . ?
C208 C212 C219 121.0(3) . . ?
C219 C212 C218 120.2(3) . . ?
O221 C214 C209 116.7(3) . . ?
O221 C214 C219 120.7(3) . . ?
C219 C214 C209 122.6(3) . . ?
C210 C215 C222 120.5(3) . . ?
C210 C215 C223 122.8(3) . . ?
C223 C215 C222 116.8(3) . . ?
O224 C216 C211 112.5(3) . . ?
O224 C216 C223 127.2(3) . . ?
C223 C216 C211 120.3(3) . . ?
C222 C218 C212 121.4(3) . . ?
C222 C218 C226 119.1(3) . . ?
C226 C218 C212 119.4(3) . . ?
N227 C219 C212 120.1(3) . . ?
N227 C219 C214 123.4(3) . . ?
C214 C219 C212 116.5(3) . . ?
O213 C220 H22A 110.4 . . ?
O213 C220 H22B 110.4 . . ?
O213 C220 C230 106.9(3) . . ?
H22A C220 H22B 108.6 . . ?
C230 C220 H22A 110.4 . . ?
C230 C220 H22B 110.4 . . ?
C202 C222 C215 117.2(3) . . ?
C218 C222 C202 123.6(3) . . ?
C218 C222 C215 119.2(3) . . ?
C215 C223 S232 105.7(2) . . ?
C215 C223 C216 116.7(3) . . ?
C216 C223 S232 137.6(3) . . ?
O217 C225 H22C 110.1 . . ?
O217 C225 H22D 110.1 . . ?
O217 C225 C234 107.9(3) . . ?
H22C C225 H22D 108.4 . . ?
C234 C225 H22C 110.1 . . ?
C234 C225 H22D 110.1 . . ?
C218 C226 C238 116.7(3) . . ?
C237 C226 C218 118.2(3) . . ?
C237 C226 C238 125.1(3) . . ?
C220 C230 H23C 108.8 . . ?
C220 C230 H23D 108.8 . . ?
C220 C230 C242 113.9(3) . . ?
H23C C230 H23D 107.7 . . ?
C242 C230 H23C 108.8 . . ?
C242 C230 H23D 108.8 . . ?
O221 C231 H23E 110.0 . . ?
O221 C231 H23F 110.0 . . ?
O221 C231 C245 108.3(3) . . ?
H23E C231 H23F 108.4 . . ?
C245 C231 H23E 110.0 . . ?
C245 C231 H23F 110.0 . . ?
O224 C233 H23G 110.4 . . ?
O224 C233 H23H 110.4 . . ?
O224 C233 C251 106.5(3) . . ?
H23G C233 H23H 108.6 . . ?
C251 C233 H23G 110.4 . . ?
C251 C233 H23H 110.4 . . ?
C225 C234 H23I 109.3 . . ?
C225 C234 H23J 109.3 . . ?
C225 C234 C254 111.6(4) . . ?
H23I C234 H23J 108.0 . . ?
C254 C234 H23I 109.3 . . ?
C254 C234 H23J 109.3 . . ?
O255 C237 C226 120.3(3) . . ?
O255 C237 C246 116.3(3) . . ?
C226 C237 C246 123.4(3) . . ?
N227 C238 C226 124.6(3) . . ?
N227 C238 C294 122.0(3) . 2_666 ?
C226 C238 C294 113.4(3) . 2_666 ?
C230 C242 H24A 109.1 . . ?
C230 C242 H24B 109.1 . . ?
C230 C242 C258 112.4(3) . . ?
H24A C242 H24B 107.9 . . ?
C258 C242 H24A 109.1 . . ?
C258 C242 H24B 109.1 . . ?
C231 C245 H24C 108.8 . . ?
C231 C245 H24D 108.8 . . ?
C231 C245 C261 113.7(4) . . ?
H24C C245 H24D 107.7 . . ?
C261 C245 H24C 108.8 . . ?
C261 C245 H24D 108.8 . . ?
O262 C246 C202 129.4(3) . . ?
O262 C246 C237 113.8(3) . . ?
C202 C246 C237 116.8(3) . . ?
C233 C251 H25A 109.0 . . ?
C233 C251 H25B 109.0 . . ?
H25A C251 H25B 107.8 . . ?
C265 C251 C233 112.9(4) . . ?
C265 C251 H25A 109.0 . . ?
C265 C251 H25B 109.0 . . ?
C234 C254 H25C 109.1 . . ?
C234 C254 H25D 109.1 . . ?
C234 C254 C268 112.4(4) . . ?
H25C C254 H25D 107.9 . . ?
C268 C254 H25C 109.1 . . ?
C268 C254 H25D 109.1 . . ?
C242 C258 H25E 109.5 . . ?
C242 C258 H25F 109.5 . . ?
C242 C258 H25G 109.5 . . ?
H25E C258 H25F 109.5 . . ?
H25E C258 H25G 109.5 . . ?
H25F C258 H25G 109.5 . . ?
C245 C261 H26A 109.0 . . ?
C245 C261 H26B 109.0 . . ?
H26A C261 H26B 107.8 . . ?
C275 C261 C245 113.0(5) . . ?
C275 C261 H26A 109.0 . . ?
C275 C261 H26B 109.0 . . ?
C251 C265 H26C 109.5 . . ?
C251 C265 H26D 109.5 . . ?
C251 C265 C279 110.8(5) . . ?
H26C C265 H26D 108.1 . . ?
C279 C265 H26C 109.5 . . ?
C279 C265 H26D 109.5 . . ?
C254 C268 H26E 109.5 . . ?
C254 C268 H26F 109.5 . . ?
C254 C268 H26G 109.5 . . ?
H26E C268 H26F 109.5 . . ?
H26E C268 H26G 109.5 . . ?
H26F C268 H26G 109.5 . . ?
O255 C269 C294 124.3(3) . 2_666 ?
C283 C269 O255 114.8(3) . . ?
C283 C269 C294 120.9(3) . 2_666 ?
C261 C275 H27C 109.5 . . ?
C261 C275 H27D 109.5 . . ?
C261 C275 H27E 109.5 . . ?
H27C C275 H27D 109.5 . . ?
H27C C275 H27E 109.5 . . ?
H27D C275 H27E 109.5 . . ?
O262 C276 H27F 110.4 . . ?
O262 C276 H27G 110.4 . . ?
O262 C276 C287 106.5(3) . . ?
H27F C276 H27G 108.6 . . ?
C287 C276 H27F 110.4 . . ?
C287 C276 H27G 110.4 . . ?
C265 C279 H27H 109.5 . . ?
C265 C279 H27I 109.5 . . ?
C265 C279 H27J 109.5 . . ?
H27H C279 H27I 109.5 . . ?
H27H C279 H27J 109.5 . . ?
H27I C279 H27J 109.5 . . ?
C269 C283 H283 119.7 . . ?
C294 C283 C269 120.6(3) . . ?
C294 C283 H283 119.7 . . ?
C276 C287 H28A 109.3 . . ?
C276 C287 H28B 109.3 . . ?
C276 C287 C297 111.7(3) . . ?
H28A C287 H28B 107.9 . . ?
C297 C287 H28A 109.3 . . ?
C297 C287 H28B 109.3 . . ?
C269 C294 C238 119.0(3) 2_666 2_666 ?
C283 C294 C238 122.6(3) . 2_666 ?
C283 C294 C269 118.4(3) . 2_666 ?
C287 C297 H29A 109.0 . . ?
C287 C297 H29B 109.0 . . ?
H29A C297 H29B 107.8 . . ?
C300 C297 C287 113.0(3) . . ?
C300 C297 H29A 109.0 . . ?
C300 C297 H29B 109.0 . . ?
C297 C300 H30C 109.5 . . ?
C297 C300 H30D 109.5 . . ?
C297 C300 H30E 109.5 . . ?
H30C C300 H30D 109.5 . . ?
H30C C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?
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
S2 O3 1.422(3) . ?
S2 O4 1.430(2) . ?
S2 C5 1.816(4) . ?
S2 C6 1.831(4) . ?
S31 O45 1.437(2) . ?
S31 O46 1.428(3) . ?
S31 C21 1.830(4) . ?
S31 C36 1.831(4) . ?
S119 O125 1.428(3) . ?
S119 O126 1.436(2) . ?
S119 C114 1.815(4) . ?
S119 C127 1.822(4) . ?
S139 O149 1.424(3) . ?
S139 O150 1.433(2) . ?
S139 C131 1.822(4) . ?
S139 C140 1.821(4) . ?
O12 C8 1.345(4) . ?
O12 C19 1.442(4) . ?
O15 C9 1.349(4) . ?
O15 C23 1.442(5) . ?
O20 C13 1.353(4) . ?
O20 C30 1.432(5) . ?
O22 C14 1.352(4) . ?
O22 C32 1.442(5) . ?
O54 C37 1.374(4) . ?
O54 C68 1.383(4) . ?
O67 C53 1.340(4) . ?
O67 C81 1.435(4) . ?
O96 C84 1.383(4) . ?
O96 C101 1.360(4) . ?
O115 C107 1.353(4) . ?
O115 C120 1.433(4) . ?
O123 C118 1.359(4) . ?
O123 C133 1.447(4) . ?
O134 C124 1.347(4) . ?
O134 C144 1.438(4) . ?
O145 C135 1.343(4) . ?
O145 C158 1.431(5) . ?
O157 C1 1.345(4) . ?
O157 C168 1.438(4) . ?
N26 H26 0.8800 . ?
N26 C18 1.388(4) . ?
N26 C38 1.302(5) . ?
N106 H106 0.8800 . ?
N106 C100 1.306(4) . ?
N106 C113 1.394(4) . ?
C1 C135 1.473(5) . ?
C1 C140 1.390(5) . ?
C5 C7 1.397(5) . ?
C5 C8 1.399(5) . ?
C6 C9 1.396(5) . ?
C6 C10 1.384(5) . ?
C7 C10 1.417(5) . ?
C7 C11 1.385(5) . ?
C8 C13 1.438(5) . ?
C9 C14 1.457(5) . ?
C10 C16 1.378(5) . ?
C11 C17 1.417(5) . ?
C11 C18 1.408(5) . ?
C13 C18 1.402(5) . ?
C14 C21 1.392(5) . ?
C16 C21 1.384(5) . ?
C16 C24 1.422(5) . ?
C17 C24 1.384(5) . ?
C17 C25 1.392(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C27 1.504(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C35 1.506(5) . ?
C24 C36 1.383(5) . ?
C25 C37 1.377(5) . ?
C25 C38 1.440(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C42 1.506(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C44 1.372(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C47 1.507(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C52 1.520(6) . ?
C36 C53 1.409(5) . ?
C37 C53 1.437(5) . ?
C38 C55 1.461(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C58 1.515(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C60 1.369(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C63 1.518(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C66 1.508(8) . ?
C55 C68 1.402(5) . ?
C55 C69 1.385(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C73 1.461(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C77 1.524(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 C82 1.388(5) . ?
C69 H69 0.9500 . ?
C69 C84 1.382(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C93 1.512(5) . ?
C82 H82 0.9500 . ?
C82 C94 1.402(5) . ?
C84 C94 1.408(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C99 1.515(6) . ?
C94 C100 1.469(5) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C104 1.514(6) . ?
C100 C105 1.443(5) . ?
C101 C105 1.382(5) . ?
C101 C107 1.436(5) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 C111 1.392(5) . ?
C107 C114 1.401(5) . ?
C111 C116 1.410(5) . ?
C111 C117 1.385(5) . ?
C113 C116 1.417(5) . ?
C113 C118 1.406(5) . ?
C114 C117 1.391(5) . ?
C116 C121 1.380(5) . ?
C117 C122 1.418(5) . ?
C118 C124 1.435(5) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C130 1.503(5) . ?
C121 C131 1.400(5) . ?
C121 C132 1.422(5) . ?
C122 C127 1.391(5) . ?
C122 C132 1.367(5) . ?
C124 C131 1.402(5) . ?
C127 C135 1.397(5) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C138 1.522(6) . ?
C132 C140 1.388(5) . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C133 C143 1.500(5) . ?
C138 H13E 0.9900 . ?
C138 H13F 0.9900 . ?
C138 C148 1.520(6) . ?
C143 H14A 0.9900 . ?
C143 H14B 0.9900 . ?
C143 C153 1.491(6) . ?
C144 H14C 0.9900 . ?
C144 H14D 0.9900 . ?
C144 C156 1.495(5) . ?
C148 H14E 0.9800 . ?
C148 H14F 0.9800 . ?
C148 H14G 0.9800 . ?
C153 H15A 0.9900 . ?
C153 H15B 0.9900 . ?
C153 C164 1.545(6) . ?
C156 H15C 0.9900 . ?
C156 H15D 0.9900 . ?
C156 C167 1.513(6) . ?
C158 H15E 0.9900 . ?
C158 H15F 0.9900 . ?
C158 C171 1.519(5) . ?
C164 H16A 0.9800 . ?
C164 H16B 0.9800 . ?
C164 H16C 0.9800 . ?
C167 H16D 0.9900 . ?
C167 H16E 0.9900 . ?
C167 C177 1.524(6) . ?
C168 H16F 0.9900 . ?
C168 H16G 0.9900 . ?
C168 C180 1.508(5) . ?
C171 H17A 0.9900 . ?
C171 H17B 0.9900 . ?
C171 C183 1.505(5) . ?
C177 H17C 0.9800 . ?
C177 H17D 0.9800 . ?
C177 H17E 0.9800 . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C180 C189 1.505(6) . ?
C183 H18C 0.9900 . ?
C183 H18D 0.9900 . ?
C183 C192 1.519(7) . ?
C189 H18E 0.9900 . ?
C189 H18F 0.9900 . ?
C189 C195 1.526(7) . ?
C192 H19C 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C195 H19F 0.9800 . ?
C195 H19G 0.9800 . ?
C195 H19H 0.9800 . ?
S203 O204 1.428(3) . ?
S203 O205 1.434(2) . ?
S203 C206 1.827(4) . ?
S203 C207 1.819(4) . ?
S232 O247 1.432(3) . ?
S232 O248 1.437(2) . ?
S232 C202 1.824(4) . ?
S232 C223 1.819(4) . ?
O213 C209 1.340(4) . ?
O213 C220 1.445(4) . ?
O217 C211 1.356(4) . ?
O217 C225 1.434(5) . ?
O221 C214 1.364(4) . ?
O221 C231 1.446(4) . ?
O224 C216 1.342(4) . ?
O224 C233 1.444(5) . ?
O255 C237 1.369(4) . ?
O255 C269 1.387(4) . ?
O262 C246 1.340(4) . ?
O262 C276 1.437(4) . ?
N227 H227 0.8800 . ?
N227 C219 1.398(4) . ?
N227 C238 1.310(4) . ?
C202 C222 1.384(5) . ?
C202 C246 1.415(5) . ?
C206 C208 1.396(5) . ?
C206 C209 1.405(5) . ?
C207 C210 1.387(5) . ?
C207 C211 1.397(5) . ?
C208 C210 1.421(5) . ?
C208 C212 1.390(5) . ?
C209 C214 1.434(5) . ?
C210 C215 1.370(5) . ?
C211 C216 1.451(5) . ?
C212 C218 1.408(5) . ?
C212 C219 1.408(5) . ?
C214 C219 1.402(5) . ?
C215 C222 1.416(5) . ?
C215 C223 1.392(5) . ?
C216 C223 1.403(5) . ?
C218 C222 1.382(5) . ?
C218 C226 1.399(5) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C220 C230 1.507(5) . ?
C225 H22C 0.9900 . ?
C225 H22D 0.9900 . ?
C225 C234 1.506(6) . ?
C226 C237 1.385(5) . ?
C226 C238 1.439(5) . ?
C230 H23C 0.9900 . ?
C230 H23D 0.9900 . ?
C230 C242 1.512(5) . ?
C231 H23E 0.9900 . ?
C231 H23F 0.9900 . ?
C231 C245 1.495(6) . ?
C233 H23G 0.9900 . ?
C233 H23H 0.9900 . ?
C233 C251 1.523(6) . ?
C234 H23I 0.9900 . ?
C234 H23J 0.9900 . ?
C234 C254 1.521(6) . ?
C237 C246 1.427(5) . ?
C238 C294 1.464(4) 2_666 ?
C242 H24A 0.9900 . ?
C242 H24B 0.9900 . ?
C242 C258 1.519(6) . ?
C245 H24C 0.9900 . ?
C245 H24D 0.9900 . ?
C245 C261 1.521(7) . ?
C251 H25A 0.9900 . ?
C251 H25B 0.9900 . ?
C251 C265 1.495(7) . ?
C254 H25C 0.9900 . ?
C254 H25D 0.9900 . ?
C254 C268 1.518(8) . ?
C258 H25E 0.9800 . ?
C258 H25F 0.9800 . ?
C258 H25G 0.9800 . ?
C261 H26A 0.9900 . ?
C261 H26B 0.9900 . ?
C261 C275 1.520(7) . ?
C265 H26C 0.9900 . ?
C265 H26D 0.9900 . ?
C265 C279 1.545(7) . ?
C268 H26E 0.9800 . ?
C268 H26F 0.9800 . ?
C268 H26G 0.9800 . ?
C269 C283 1.384(4) . ?
C269 C294 1.411(5) 2_666 ?
C275 H27C 0.9800 . ?
C275 H27D 0.9800 . ?
C275 H27E 0.9800 . ?
C276 H27F 0.9900 . ?
C276 H27G 0.9900 . ?
C276 C287 1.511(5) . ?
C279 H27H 0.9800 . ?
C279 H27I 0.9800 . ?
C279 H27J 0.9800 . ?
C283 H283 0.9500 . ?
C283 C294 1.382(5) . ?
C287 H28A 0.9900 . ?
C287 H28B 0.9900 . ?
C287 C297 1.522(5) . ?
C297 H29A 0.9900 . ?
C297 H29B 0.9900 . ?
C297 C300 1.512(5) . ?
C300 H30C 0.9800 . ?
C300 H30D 0.9800 . ?
C300 H30E 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C5 C7 C10 1.7(4) . . . . ?
S2 C5 C7 C11 -175.9(3) . . . . ?
S2 C5 C8 O12 -3.6(6) . . . . ?
S2 C5 C8 C13 175.0(3) . . . . ?
S2 C6 C9 O15 2.0(6) . . . . ?
S2 C6 C9 C14 -177.5(3) . . . . ?
S2 C6 C10 C7 -0.8(4) . . . . ?
S2 C6 C10 C16 177.7(3) . . . . ?
S31 C36 C53 O67 1.2(6) . . . . ?
S31 C36 C53 C37 180.0(3) . . . . ?
S119 C114 C117 C111 179.3(3) . . . . ?
S119 C114 C117 C122 -1.5(4) . . . . ?
S119 C127 C135 O145 -3.2(6) . . . . ?
S119 C127 C135 C1 178.2(3) . . . . ?
O3 S2 C5 C7 113.3(2) . . . . ?
O3 S2 C5 C8 -63.4(4) . . . . ?
O3 S2 C6 C9 64.4(4) . . . . ?
O3 S2 C6 C10 -111.9(2) . . . . ?
O4 S2 C5 C7 -115.1(2) . . . . ?
O4 S2 C5 C8 68.2(4) . . . . ?
O4 S2 C6 C9 -68.1(4) . . . . ?
O4 S2 C6 C10 115.6(2) . . . . ?
O12 C8 C13 O20 -1.7(4) . . . . ?
O12 C8 C13 C18 180.0(3) . . . . ?
O12 C19 C27 C42 -63.9(4) . . . . ?
O15 C9 C14 O22 0.6(4) . . . . ?
O15 C9 C14 C21 -178.1(3) . . . . ?
O15 C23 C35 C52 -176.5(3) . . . . ?
O20 C13 C18 N26 0.8(5) . . . . ?
O20 C13 C18 C11 -179.2(3) . . . . ?
O20 C30 C44 C60 -54.2(13) . . . . ?
O22 C14 C21 S31 2.9(6) . . . . ?
O22 C14 C21 C16 -178.9(3) . . . . ?
O22 C32 C47 C63 -65.9(4) . . . . ?
O45 S31 C21 C14 -64.8(4) . . . . ?
O45 S31 C21 C16 116.9(2) . . . . ?
O45 S31 C36 C24 -117.5(2) . . . . ?
O45 S31 C36 C53 60.9(4) . . . . ?
O46 S31 C21 C14 67.6(4) . . . . ?
O46 S31 C21 C16 -110.7(2) . . . . ?
O46 S31 C36 C24 110.0(2) . . . . ?
O46 S31 C36 C53 -71.6(4) . . . . ?
O54 C37 C53 O67 -0.7(4) . . . . ?
O54 C37 C53 C36 -179.6(3) . . . . ?
O54 C68 C82 C94 178.5(3) . . . . ?
O67 C81 C93 C99 176.4(3) . . . . ?
O96 C84 C94 C82 -177.6(3) . . . . ?
O96 C84 C94 C100 -0.2(5) . . . . ?
O96 C101 C105 C100 -0.3(5) . . . . ?
O96 C101 C105 C111 178.7(3) . . . . ?
O96 C101 C107 O115 2.8(4) . . . . ?
O96 C101 C107 C114 -177.5(3) . . . . ?
O115 C107 C114 S119 -2.4(6) . . . . ?
O115 C107 C114 C117 179.4(3) . . . . ?
O115 C120 C130 C138 -179.7(3) . . . . ?
O123 C118 C124 O134 1.5(4) . . . . ?
O123 C118 C124 C131 -179.5(3) . . . . ?
O123 C133 C143 C153 57.5(4) . . . . ?
O125 S119 C114 C107 69.4(4) . . . . ?
O125 S119 C114 C117 -112.2(2) . . . . ?
O125 S119 C127 C122 112.2(2) . . . . ?
O125 S119 C127 C135 -64.8(4) . . . . ?
O126 S119 C114 C107 -63.1(4) . . . . ?
O126 S119 C114 C117 115.3(2) . . . . ?
O126 S119 C127 C122 -114.4(2) . . . . ?
O126 S119 C127 C135 68.6(4) . . . . ?
O134 C124 C131 S139 3.9(6) . . . . ?
O134 C124 C131 C121 179.8(3) . . . . ?
O134 C144 C156 C167 64.5(4) . . . . ?
O145 C158 C171 C183 -62.1(5) . . . . ?
O149 S139 C131 C121 -108.5(2) . . . . ?
O149 S139 C131 C124 67.7(4) . . . . ?
O149 S139 C140 C1 -68.0(4) . . . . ?
O149 S139 C140 C132 108.8(2) . . . . ?
O150 S139 C131 C121 119.1(2) . . . . ?
O150 S139 C131 C124 -64.6(4) . . . . ?
O150 S139 C140 C1 64.0(4) . . . . ?
O150 S139 C140 C132 -119.2(2) . . . . ?
O157 C1 C135 O145 0.6(4) . . . . ?
O157 C1 C135 C127 179.4(3) . . . . ?
O157 C1 C140 S139 -4.2(6) . . . . ?
O157 C1 C140 C132 179.3(3) . . . . ?
O157 C168 C180 C189 178.6(3) . . . . ?
N26 C38 C55 C68 179.8(3) . . . . ?
N26 C38 C55 C69 -2.7(5) . . . . ?
N106 C100 C105 C101 -178.4(3) . . . . ?
N106 C100 C105 C111 2.6(5) . . . . ?
N106 C113 C116 C111 2.9(5) . . . . ?
N106 C113 C116 C121 -176.7(3) . . . . ?
N106 C113 C118 O123 -4.0(5) . . . . ?
N106 C113 C118 C124 176.3(3) . . . . ?
C1 O157 C168 C180 -172.5(3) . . . . ?
C5 S2 C6 C9 177.8(4) . . . . ?
C5 S2 C6 C10 1.5(2) . . . . ?
C5 C7 C10 C6 -0.7(5) . . . . ?
C5 C7 C10 C16 -179.2(3) . . . . ?
C5 C7 C11 C17 178.9(3) . . . . ?
C5 C7 C11 C18 -1.3(5) . . . . ?
C5 C8 C13 O20 179.5(3) . . . . ?
C5 C8 C13 C18 1.2(5) . . . . ?
C6 S2 C5 C7 -1.8(2) . . . . ?
C6 S2 C5 C8 -178.5(4) . . . . ?
C6 C9 C14 O22 -179.8(3) . . . . ?
C6 C9 C14 C21 1.5(5) . . . . ?
C6 C10 C16 C21 0.6(5) . . . . ?
C6 C10 C16 C24 -177.8(3) . . . . ?
C7 C5 C8 O12 -179.9(3) . . . . ?
C7 C5 C8 C13 -1.4(5) . . . . ?
C7 C10 C16 C21 179.0(3) . . . . ?
C7 C10 C16 C24 0.7(5) . . . . ?
C7 C11 C17 C24 -0.5(5) . . . . ?
C7 C11 C17 C25 -179.0(3) . . . . ?
C7 C11 C18 N26 -179.0(3) . . . . ?
C7 C11 C18 C13 1.0(5) . . . . ?
C8 O12 C19 C27 -175.4(3) . . . . ?
C8 C5 C7 C10 179.2(3) . . . . ?
C8 C5 C7 C11 1.5(5) . . . . ?
C8 C13 C18 N26 179.0(3) . . . . ?
C8 C13 C18 C11 -1.0(5) . . . . ?
C9 O15 C23 C35 -172.8(3) . . . . ?
C9 C6 C10 C7 -178.0(3) . . . . ?
C9 C6 C10 C16 0.5(5) . . . . ?
C9 C14 C21 S31 -178.5(3) . . . . ?
C9 C14 C21 C16 -0.4(5) . . . . ?
C10 C6 C9 O15 178.1(3) . . . . ?
C10 C6 C9 C14 -1.5(5) . . . . ?
C10 C7 C11 C17 1.4(5) . . . . ?
C10 C7 C11 C18 -178.9(3) . . . . ?
C10 C16 C21 S31 178.1(3) . . . . ?
C10 C16 C21 C14 -0.6(5) . . . . ?
C10 C16 C24 C17 0.2(5) . . . . ?
C10 C16 C24 C36 -179.9(3) . . . . ?
C11 C7 C10 C6 177.0(3) . . . . ?
C11 C7 C10 C16 -1.5(5) . . . . ?
C11 C17 C24 C16 -0.3(5) . . . . ?
C11 C17 C24 C36 179.8(3) . . . . ?
C11 C17 C25 C37 179.1(3) . . . . ?
C11 C17 C25 C38 -2.0(5) . . . . ?
C13 O20 C30 C44 -150.0(6) . . . . ?
C14 O22 C32 C47 170.3(3) . . . . ?
C16 C24 C36 S31 1.1(4) . . . . ?
C16 C24 C36 C53 -177.6(3) . . . . ?
C17 C11 C18 N26 0.8(5) . . . . ?
C17 C11 C18 C13 -179.3(3) . . . . ?
C17 C24 C36 S31 -179.0(3) . . . . ?
C17 C24 C36 C53 2.3(5) . . . . ?
C17 C25 C37 O54 -179.7(3) . . . . ?
C17 C25 C37 C53 -0.1(5) . . . . ?
C17 C25 C38 N26 0.8(5) . . . . ?
C17 C25 C38 C55 -178.4(3) . . . . ?
C18 N26 C38 C25 1.2(5) . . . . ?
C18 N26 C38 C55 -179.7(3) . . . . ?
C18 C11 C17 C24 179.8(3) . . . . ?
C18 C11 C17 C25 1.2(5) . . . . ?
C19 O12 C8 C5 -1.8(5) . . . . ?
C19 O12 C8 C13 179.5(3) . . . . ?
C19 C27 C42 C58 178.5(4) . . . . ?
C21 S31 C36 C24 -2.6(2) . . . . ?
C21 S31 C36 C53 175.8(4) . . . . ?
C21 C16 C24 C17 -178.2(3) . . . . ?
C21 C16 C24 C36 1.7(5) . . . . ?
C23 O15 C9 C6 -5.9(5) . . . . ?
C23 O15 C9 C14 173.6(3) . . . . ?
C23 C35 C52 C66 -61.0(5) . . . . ?
C24 C16 C21 S31 -3.5(4) . . . . ?
C24 C16 C21 C14 177.8(3) . . . . ?
C24 C17 C25 C37 0.5(5) . . . . ?
C24 C17 C25 C38 179.4(3) . . . . ?
C24 C36 C53 O67 179.5(3) . . . . ?
C24 C36 C53 C37 -1.8(5) . . . . ?
C25 C17 C24 C16 178.3(3) . . . . ?
C25 C17 C24 C36 -1.6(5) . . . . ?
C25 C37 C53 O67 179.7(3) . . . . ?
C25 C37 C53 C36 0.7(5) . . . . ?
C25 C38 C55 C68 -1.0(4) . . . . ?
C25 C38 C55 C69 176.6(3) . . . . ?
C30 O20 C13 C8 122.1(4) . . . . ?
C30 O20 C13 C18 -59.6(5) . . . . ?
C30 C44 C60 C73 -88.7(14) . . . . ?
C32 O22 C14 C9 -177.5(3) . . . . ?
C32 O22 C14 C21 1.2(5) . . . . ?
C32 C47 C63 C77 -171.4(3) . . . . ?
C36 S31 C21 C14 -178.3(4) . . . . ?
C36 S31 C21 C16 3.4(2) . . . . ?
C37 O54 C68 C55 2.2(4) . . . . ?
C37 O54 C68 C82 -178.1(3) . . . . ?
C37 C25 C38 N26 179.7(3) . . . . ?
C37 C25 C38 C55 0.5(5) . . . . ?
C38 N26 C18 C11 -1.9(5) . . . . ?
C38 N26 C18 C13 178.1(3) . . . . ?
C38 C25 C37 O54 1.4(5) . . . . ?
C38 C25 C37 C53 -179.0(3) . . . . ?
C38 C55 C68 O54 -0.4(5) . . . . ?
C38 C55 C68 C82 -180.0(3) . . . . ?
C38 C55 C69 C84 -179.3(3) . . . . ?
C53 O67 C81 C93 172.4(3) . . . . ?
C55 C68 C82 C94 -1.9(5) . . . . ?
C55 C69 C84 O96 178.4(3) . . . . ?
C55 C69 C84 C94 0.5(5) . . . . ?
C68 O54 C37 C25 -2.7(4) . . . . ?
C68 O54 C37 C53 177.7(3) . . . . ?
C68 C55 C69 C84 -1.8(5) . . . . ?
C68 C82 C94 C84 0.6(5) . . . . ?
C68 C82 C94 C100 -176.7(3) . . . . ?
C69 C55 C68 O54 -177.9(3) . . . . ?
C69 C55 C68 C82 2.5(5) . . . . ?
C69 C84 C94 C82 0.1(5) . . . . ?
C69 C84 C94 C100 177.5(3) . . . . ?
C81 O67 C53 C36 5.9(5) . . . . ?
C81 O67 C53 C37 -172.8(3) . . . . ?
C81 C93 C99 C104 177.1(4) . . . . ?
C82 C94 C100 N106 -4.0(5) . . . . ?
C82 C94 C100 C105 173.8(3) . . . . ?
C84 O96 C101 C105 -3.8(4) . . . . ?
C84 O96 C101 C107 175.0(3) . . . . ?
C84 C94 C100 N106 178.7(3) . . . . ?
C84 C94 C100 C105 -3.5(4) . . . . ?
C94 C100 C105 C101 3.9(5) . . . . ?
C94 C100 C105 C111 -175.1(3) . . . . ?
C100 N106 C113 C116 -0.6(5) . . . . ?
C100 N106 C113 C118 -177.8(3) . . . . ?
C100 C105 C111 C116 -0.1(5) . . . . ?
C100 C105 C111 C117 176.8(3) . . . . ?
C101 O96 C84 C69 -173.8(3) . . . . ?
C101 O96 C84 C94 4.1(5) . . . . ?
C101 C105 C111 C116 -179.2(3) . . . . ?
C101 C105 C111 C117 -2.3(5) . . . . ?
C101 C107 C114 S119 177.9(3) . . . . ?
C101 C107 C114 C117 -0.3(5) . . . . ?
C105 C101 C107 O115 -178.5(3) . . . . ?
C105 C101 C107 C114 1.2(5) . . . . ?
C105 C111 C116 C113 -2.5(5) . . . . ?
C105 C111 C116 C121 177.1(3) . . . . ?
C105 C111 C117 C114 3.3(5) . . . . ?
C105 C111 C117 C122 -175.8(3) . . . . ?
C107 O115 C120 C130 -179.9(3) . . . . ?
C107 C101 C105 C100 -178.9(3) . . . . ?
C107 C101 C105 C111 0.1(5) . . . . ?
C107 C114 C117 C111 -2.0(5) . . . . ?
C107 C114 C117 C122 177.2(3) . . . . ?
C111 C116 C121 C131 -179.2(3) . . . . ?
C111 C116 C121 C132 -1.4(5) . . . . ?
C111 C117 C122 C127 179.9(3) . . . . ?
C111 C117 C122 C132 -1.1(5) . . . . ?
C113 N106 C100 C94 175.3(3) . . . . ?
C113 N106 C100 C105 -2.3(5) . . . . ?
C113 C116 C121 C131 0.4(5) . . . . ?
C113 C116 C121 C132 178.2(3) . . . . ?
C113 C118 C124 O134 -178.8(3) . . . . ?
C113 C118 C124 C131 0.2(5) . . . . ?
C114 S119 C127 C122 -1.2(2) . . . . ?
C114 S119 C127 C135 -178.2(4) . . . . ?
C114 C117 C122 C127 0.6(5) . . . . ?
C114 C117 C122 C132 179.7(3) . . . . ?
C116 C111 C117 C114 -179.8(3) . . . . ?
C116 C111 C117 C122 1.0(5) . . . . ?
C116 C113 C118 O123 178.6(3) . . . . ?
C116 C113 C118 C124 -1.1(5) . . . . ?
C116 C121 C131 S139 175.8(3) . . . . ?
C116 C121 C131 C124 -1.3(5) . . . . ?
C116 C121 C132 C122 1.3(5) . . . . ?
C116 C121 C132 C140 -179.2(3) . . . . ?
C117 C111 C116 C113 -179.3(3) . . . . ?
C117 C111 C116 C121 0.3(5) . . . . ?
C117 C122 C127 S119 0.6(4) . . . . ?
C117 C122 C127 C135 178.3(3) . . . . ?
C117 C122 C132 C121 0.0(5) . . . . ?
C117 C122 C132 C140 -179.5(3) . . . . ?
C118 O123 C133 C143 -171.9(3) . . . . ?
C118 C113 C116 C111 -179.6(3) . . . . ?
C118 C113 C116 C121 0.8(5) . . . . ?
C118 C124 C131 S139 -174.9(3) . . . . ?
C118 C124 C131 C121 1.0(5) . . . . ?
C120 O115 C107 C101 169.9(3) . . . . ?
C120 O115 C107 C114 -9.8(5) . . . . ?
C120 C130 C138 C148 177.4(3) . . . . ?
C121 C132 C140 S139 3.9(4) . . . . ?
C121 C132 C140 C1 -178.6(3) . . . . ?
C122 C127 C135 O145 -179.9(3) . . . . ?
C122 C127 C135 C1 1.4(5) . . . . ?
C122 C132 C140 S139 -176.7(3) . . . . ?
C122 C132 C140 C1 0.9(5) . . . . ?
C124 O134 C144 C156 -177.8(3) . . . . ?
C127 S119 C114 C107 -176.9(4) . . . . ?
C127 S119 C114 C117 1.5(3) . . . . ?
C127 C122 C132 C121 179.0(3) . . . . ?
C127 C122 C132 C140 -0.5(5) . . . . ?
C131 S139 C140 C1 179.0(4) . . . . ?
C131 S139 C140 C132 -4.2(2) . . . . ?
C131 C121 C132 C122 179.2(3) . . . . ?
C131 C121 C132 C140 -1.3(4) . . . . ?
C132 C121 C131 S139 -2.0(4) . . . . ?
C132 C121 C131 C124 -179.2(3) . . . . ?
C132 C122 C127 S119 -178.4(3) . . . . ?
C132 C122 C127 C135 -0.7(5) . . . . ?
C133 O123 C118 C113 89.9(4) . . . . ?
C133 O123 C118 C124 -90.4(3) . . . . ?
C133 C143 C153 C164 178.8(3) . . . . ?
C135 O145 C158 C171 -178.5(3) . . . . ?
C135 C1 C140 S139 176.4(3) . . . . ?
C135 C1 C140 C132 -0.1(5) . . . . ?
C140 S139 C131 C121 3.6(2) . . . . ?
C140 S139 C131 C124 179.8(4) . . . . ?
C140 C1 C135 O145 -179.9(3) . . . . ?
C140 C1 C135 C127 -1.0(5) . . . . ?
C144 O134 C124 C118 173.6(3) . . . . ?
C144 O134 C124 C131 -5.3(5) . . . . ?
C144 C156 C167 C177 -177.2(4) . . . . ?
C158 O145 C135 C1 -174.0(3) . . . . ?
C158 O145 C135 C127 7.2(5) . . . . ?
C158 C171 C183 C192 -175.7(4) . . . . ?
C168 O157 C1 C135 176.6(3) . . . . ?
C168 O157 C1 C140 -2.9(5) . . . . ?
C168 C180 C189 C195 -174.5(4) . . . . ?
S203 C206 C208 C210 1.9(3) . . . . ?
S203 C206 C208 C212 -174.9(3) . . . . ?
S203 C206 C209 O213 -4.2(6) . . . . ?
S203 C206 C209 C214 173.9(3) . . . . ?
S203 C207 C210 C208 -2.0(4) . . . . ?
S203 C207 C210 C215 175.3(3) . . . . ?
S203 C207 C211 O217 2.5(6) . . . . ?
S203 C207 C211 C216 -175.6(3) . . . . ?
S232 C202 C222 C215 2.7(4) . . . . ?
S232 C202 C222 C218 -178.2(3) . . . . ?
S232 C202 C246 O262 -0.9(6) . . . . ?
S232 C202 C246 C237 179.9(3) . . . . ?
O204 S203 C206 C208 111.1(2) . . . . ?
O204 S203 C206 C209 -64.4(4) . . . . ?
O204 S203 C207 C210 -110.2(2) . . . . ?
O204 S203 C207 C211 65.0(4) . . . . ?
O205 S203 C206 C208 -116.9(2) . . . . ?
O205 S203 C206 C209 67.5(4) . . . . ?
O205 S203 C207 C210 118.2(2) . . . . ?
O205 S203 C207 C211 -66.5(4) . . . . ?
O213 C209 C214 O221 -2.6(4) . . . . ?
O213 C209 C214 C219 178.8(3) . . . . ?
O213 C220 C230 C242 -64.8(4) . . . . ?
O217 C211 C216 O224 4.9(4) . . . . ?
O217 C211 C216 C223 -176.2(3) . . . . ?
O217 C225 C234 C254 -175.1(3) . . . . ?
O221 C214 C219 N227 2.7(5) . . . . ?
O221 C214 C219 C212 -178.5(3) . . . . ?
O221 C231 C245 C261 -60.2(4) . . . . ?
O224 C216 C223 S232 1.0(6) . . . . ?
O224 C216 C223 C215 176.9(3) . . . . ?
O224 C233 C251 C265 -61.2(5) . . . . ?
O247 S232 C202 C222 109.4(2) . . . . ?
O247 S232 C202 C246 -70.9(4) . . . . ?
O247 S232 C223 C215 -108.3(2) . . . . ?
O247 S232 C223 C216 67.8(4) . . . . ?
O248 S232 C202 C222 -118.4(2) . . . . ?
O248 S232 C202 C246 61.3(4) . . . . ?
O248 S232 C223 C215 118.9(2) . . . . ?
O248 S232 C223 C216 -64.9(4) . . . . ?
O255 C237 C246 O262 -0.6(4) . . . . ?
O255 C237 C246 C202 178.8(3) . . . . ?
O255 C269 C283 C294 -179.9(3) . . . . ?
O262 C276 C287 C297 -178.6(3) . . . . ?
C202 S232 C223 C215 4.3(2) . . . . ?
C202 S232 C223 C216 -179.5(4) . . . . ?
C206 S203 C207 C210 2.6(2) . . . . ?
C206 S203 C207 C211 177.8(4) . . . . ?
C206 C208 C210 C207 0.0(4) . . . . ?
C206 C208 C210 C215 -177.4(3) . . . . ?
C206 C208 C212 C218 177.8(3) . . . . ?
C206 C208 C212 C219 -1.2(5) . . . . ?
C206 C209 C214 O221 179.0(3) . . . . ?
C206 C209 C214 C219 0.5(5) . . . . ?
C207 S203 C206 C208 -2.6(2) . . . . ?
C207 S203 C206 C209 -178.1(3) . . . . ?
C207 C210 C215 C222 -177.7(3) . . . . ?
C207 C210 C215 C223 1.4(5) . . . . ?
C207 C211 C216 O224 -176.7(3) . . . . ?
C207 C211 C216 C223 2.2(5) . . . . ?
C208 C206 C209 O213 -179.4(3) . . . . ?
C208 C206 C209 C214 -1.3(5) . . . . ?
C208 C210 C215 C222 -0.4(5) . . . . ?
C208 C210 C215 C223 178.7(3) . . . . ?
C208 C212 C218 C222 -0.9(5) . . . . ?
C208 C212 C218 C226 -177.7(3) . . . . ?
C208 C212 C219 N227 179.2(3) . . . . ?
C208 C212 C219 C214 0.3(5) . . . . ?
C209 O213 C220 C230 -177.6(3) . . . . ?
C209 C206 C208 C210 178.5(3) . . . . ?
C209 C206 C208 C212 1.7(5) . . . . ?
C209 C214 C219 N227 -178.8(3) . . . . ?
C209 C214 C219 C212 0.0(5) . . . . ?
C210 C207 C211 O217 177.4(3) . . . . ?
C210 C207 C211 C216 -0.7(5) . . . . ?
C210 C208 C212 C218 1.1(5) . . . . ?
C210 C208 C212 C219 -177.9(3) . . . . ?
C210 C215 C222 C202 179.9(3) . . . . ?
C210 C215 C222 C218 0.7(5) . . . . ?
C210 C215 C223 S232 177.2(3) . . . . ?
C210 C215 C223 C216 0.1(5) . . . . ?
C211 O217 C225 C234 -177.6(3) . . . . ?
C211 C207 C210 C208 -178.4(3) . . . . ?
C211 C207 C210 C215 -1.0(5) . . . . ?
C211 C216 C223 S232 -177.7(3) . . . . ?
C211 C216 C223 C215 -1.8(5) . . . . ?
C212 C208 C210 C207 176.9(3) . . . . ?
C212 C208 C210 C215 -0.5(5) . . . . ?
C212 C218 C222 C202 -179.2(3) . . . . ?
C212 C218 C222 C215 -0.1(5) . . . . ?
C212 C218 C226 C237 177.9(3) . . . . ?
C212 C218 C226 C238 -1.2(4) . . . . ?
C214 O221 C231 C245 176.1(3) . . . . ?
C216 O224 C233 C251 -171.6(3) . . . . ?
C218 C212 C219 N227 0.2(5) . . . . ?
C218 C212 C219 C214 -178.7(3) . . . . ?
C218 C226 C237 O255 -179.1(3) . . . . ?
C218 C226 C237 C246 0.5(5) . . . . ?
C218 C226 C238 N227 -0.4(5) . . . . ?
C218 C226 C238 C294 179.3(3) . . . 2_666 ?
C219 N227 C238 C226 1.9(5) . . . . ?
C219 N227 C238 C294 -177.7(3) . . . 2_666 ?
C219 C212 C218 C222 178.2(3) . . . . ?
C219 C212 C218 C226 1.3(5) . . . . ?
C220 O213 C209 C206 -1.9(5) . . . . ?
C220 O213 C209 C214 179.9(3) . . . . ?
C220 C230 C242 C258 179.6(3) . . . . ?
C222 C202 C246 O262 178.8(3) . . . . ?
C222 C202 C246 C237 -0.5(5) . . . . ?
C222 C215 C223 S232 -3.6(4) . . . . ?
C222 C215 C223 C216 179.2(3) . . . . ?
C222 C218 C226 C237 1.0(5) . . . . ?
C222 C218 C226 C238 -178.2(3) . . . . ?
C223 S232 C202 C222 -4.0(2) . . . . ?
C223 S232 C202 C246 175.7(4) . . . . ?
C223 C215 C222 C202 0.7(5) . . . . ?
C223 C215 C222 C218 -178.5(3) . . . . ?
C225 O217 C211 C207 3.8(5) . . . . ?
C225 O217 C211 C216 -177.9(3) . . . . ?
C225 C234 C254 C268 -65.6(6) . . . . ?
C226 C218 C222 C202 -2.3(5) . . . . ?
C226 C218 C222 C215 176.8(3) . . . . ?
C226 C237 C246 O262 179.9(3) . . . . ?
C226 C237 C246 C202 -0.7(5) . . . . ?
C231 O221 C214 C209 104.6(3) . . . . ?
C231 O221 C214 C219 -76.9(4) . . . . ?
C231 C245 C261 C275 -177.4(4) . . . . ?
C233 O224 C216 C211 179.9(3) . . . . ?
C233 O224 C216 C223 1.1(6) . . . . ?
C233 C251 C265 C279 -175.3(4) . . . . ?
C237 O255 C269 C283 179.3(3) . . . . ?
C237 O255 C269 C294 -0.4(4) . . . 2_666 ?
C237 C226 C238 N227 -179.5(3) . . . . ?
C237 C226 C238 C294 0.2(4) . . . 2_666 ?
C238 N227 C219 C212 -1.8(4) . . . . ?
C238 N227 C219 C214 177.0(3) . . . . ?
C238 C226 C237 O255 0.0(5) . . . . ?
C238 C226 C237 C246 179.6(3) . . . . ?
C246 O262 C276 C287 172.2(3) . . . . ?
C246 C202 C222 C215 -177.1(3) . . . . ?
C246 C202 C222 C218 2.0(5) . . . . ?
C269 O255 C237 C226 0.1(4) . . . . ?
C269 O255 C237 C246 -179.5(3) . . . . ?
C269 C283 C294 C238 -179.1(3) . . . 2_666 ?
C269 C283 C294 C269 0.2(5) . . . 2_666 ?
C276 O262 C246 C202 9.9(5) . . . . ?
C276 O262 C246 C237 -170.8(3) . . . . ?
C276 C287 C297 C300 -179.2(3) . . . . ?
C294 C269 C283 C294 -0.2(5) 2_666 . . . ?
