#------------------------------------------------------------------------------
#$Date: 2021-10-19 01:10:08 +0300 (Tue, 19 Oct 2021) $
#$Revision: 270012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564990.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_1564990
loop_
_publ_author_name
'Alexander, Francesca M.'
'Fonrouge, Sergio'
'Borioni, Jose Luis'
'Del Popolo, Mario G.'
'Horton, Peter'
'Coles, Simon'
'Hutchings, Benjamin'
'Crawford, Deborah E.'
'James, Stuart'
_publ_section_title
;
 Noria and its derivatives as hosts for chemically and thermally robust
 Type II Porous Liquids
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03367K
_journal_year                    2021
_chemical_formula_moiety         'C102 H96 O24, 6(C2 H6 O S)'
_chemical_formula_sum            'C114 H132 O30 S6'
_chemical_formula_weight         2174.55
_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             2021-03-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-27 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                117.141(3)
_cell_angle_beta                 115.302(3)
_cell_angle_gamma                90.835(2)
_cell_formula_units_Z            2
_cell_length_a                   19.5728(5)
_cell_length_b                   22.2124(7)
_cell_length_c                   22.5739(6)
_cell_measurement_reflns_used    19226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2660
_cell_measurement_theta_min      1.7900
_cell_volume                     7623.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00  25.00   0.50  120.00    --   -7.30 -60.00-120.00  244
  2  ω    -97.00  82.00   0.50  120.00    --   -7.30   0.00-150.00  358
  3  ω    -97.00  25.00   0.50  120.00    --   -7.30 -60.00 -30.00  244
  4  ω    -40.00   3.00   0.50  120.00    --   -7.30  60.00 -90.00   86
  5  ω    -40.00  82.00   0.50  120.00    --   -7.30  58.00 -16.97  244
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_details 'Rigaku, AFC12 κ goniometer'
_diffrn_measurement_device_type
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0208669000
_diffrn_orient_matrix_UB_12      0.0178762000
_diffrn_orient_matrix_UB_13      0.0187670000
_diffrn_orient_matrix_UB_21      0.0028744000
_diffrn_orient_matrix_UB_22      0.0260568000
_diffrn_orient_matrix_UB_23      -0.0093387000
_diffrn_orient_matrix_UB_31      -0.0357773000
_diffrn_orient_matrix_UB_32      -0.0195660000
_diffrn_orient_matrix_UB_33      -0.0345920000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            110888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         1.778
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of THF and DMSO by vapour diffusion'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1515
_refine_ls_number_reflns         26905
_refine_ls_number_restraints     2596
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1344P)²+10.8738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2586
_refine_ls_wR_factor_ref         0.2796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17088
_reflns_number_total             26905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03367k2.cif
_cod_data_source_block           R3
_cod_original_cell_volume        7623.2(4)
_cod_database_code               1564990
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C102 H96 O24 (C2H6SO)8'
_chemical_oxdiff_usercomment     'FMA-1-131 last try on Ros'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.986
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O351-S351
 1.69 with sigma of 0.02
 O251-S251
 1.69 with sigma of 0.02
 S351-C351 = S351-C352
 1.89 with sigma of 0.02
 S251-C251 = S251-C252
 1.89 with sigma of 0.02
 O321-S321
 1.69 with sigma of 0.02
 S321-C321 = S321-C322
 1.89 with sigma of 0.02
 O231-S231
 1.69 with sigma of 0.02
 S231-C232 = S231-C231
 1.89 with sigma of 0.02
 S331-C331 = S331-C332
 1.89 with sigma of 0.02
 O331-S331
 1.69 with sigma of 0.02
 O211-S211
 1.69 with sigma of 0.02
 O341-S341
 1.69 with sigma of 0.02
 S341-C341 = S341-C342
 1.89 with sigma of 0.02
 S211-C211 = S211-C212
 1.89 with sigma of 0.02
 S201-C202 = S201-C201
 1.89 with sigma of 0.02
 O201-S201
 1.69 with sigma of 0.02
 O231-C232 = O231-C231
 2.79 with sigma of 0.04
 O221-C222 = O221-C221
 2.79 with sigma of 0.04
 O251-C251 = O251-C252
 2.79 with sigma of 0.04
 O351-C351 = O351-C352
 2.79 with sigma of 0.04
 O321-C321 = O321-C322
 2.79 with sigma of 0.04
 O331-C331 = O331-C332
 2.79 with sigma of 0.04
 O341-C341 = O341-C342
 2.79 with sigma of 0.04
 O241-C242 = O241-C241
 2.79 with sigma of 0.04
 O211-C211 = O211-C212
 2.79 with sigma of 0.04
 O201-C202 = O201-C201
 2.79 with sigma of 0.04
 S331-C331 \\sim S331-C332
 with sigma of 0.02
 C232-O231 \\sim C231-O231
 with sigma of 0.04
 C351-O351 \\sim C352-O351
 with sigma of 0.04
 C251-O251 \\sim C252-O251
 with sigma of 0.04
 S351-C351 \\sim S351-C352
 with sigma of 0.02
 S231-C232 \\sim S231-C231
 with sigma of 0.02
 S251-C251 \\sim S251-C252
 with sigma of 0.02
 C331-O331 \\sim C332-O331
 with sigma of 0.04
 C222-O221 \\sim C221-O221
 with sigma of 0.04
 S321-C321 \\sim S321-C322
 with sigma of 0.02
 C321-O321 \\sim C322-O321
 with sigma of 0.04
 C242-O241 \\sim C241-O241
 with sigma of 0.04
 S341-C341 \\sim S341-C342
 with sigma of 0.02
 C341-O341 \\sim C342-O341
 with sigma of 0.04
 S211-C211 \\sim S211-C212
 with sigma of 0.02
 C211-O211 \\sim C212-O211
 with sigma of 0.04
 S201-C202 \\sim S201-C201
 with sigma of 0.02
 C202-O201 \\sim C201-O201
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(O341) = Uanis(O241)
Uanis(C221) = Uanis(C321)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S321)=Sof(O321)=Sof(C321)=Sof(H32E)=Sof(H32C)=Sof(H32D)=Sof(C322)=
 Sof(H32G)=Sof(H32F)=Sof(H32H)=1-FVAR(1)
 Sof(S221)=Sof(O221)=Sof(C221)=Sof(H22E)=Sof(H22F)=Sof(H22D)=Sof(C222)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(S331)=Sof(O331)=Sof(C331)=Sof(H33C)=Sof(H33D)=Sof(H33E)=Sof(C332)=
 Sof(H33G)=Sof(H33H)=Sof(H33F)=1-FVAR(2)
 Sof(S231)=Sof(O231)=Sof(C231)=Sof(H23E)=Sof(H23D)=Sof(H23F)=Sof(C232)=
 Sof(H23B)=Sof(H23A)=Sof(H23C)=FVAR(2)
 Sof(S341)=Sof(O341)=Sof(C341)=Sof(H34E)=Sof(H34C)=Sof(H34D)=Sof(C342)=
 Sof(H34H)=Sof(H34G)=Sof(H34F)=1-FVAR(3)
 Sof(S241)=Sof(O241)=Sof(C241)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C242)=
 Sof(H24B)=Sof(H24A)=Sof(H24C)=FVAR(3)
 Sof(S351)=Sof(O351)=Sof(C351)=Sof(H35C)=Sof(H35A)=Sof(H35B)=Sof(C352)=
 Sof(H35E)=Sof(H35D)=Sof(H35F)=1-FVAR(4)
 Sof(S251)=Sof(O251)=Sof(C251)=Sof(H25A)=Sof(H25C)=Sof(H25B)=Sof(C252)=
 Sof(H25D)=Sof(H25F)=Sof(H25E)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28), C41(H41), C48(H48), C55(H55), C62(H62),
 C75(H75), C82(H82), C89(H89), C96(H96)
6.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
 C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C97(H97A,H97B), C98(H98A,H98B),
  C99(H99A,H99B), C100(H10C,H10D), C101(H10A,H10B), C102(H10E,H10F)
6.c Me refined with riding coordinates:
 C221(H22E,H22F,H22D), C222(H22A,H22B,H22C), C231(H23E,H23D,H23F), C232(H23B,
 H23A,H23C), C241(H24D,H24E,H24F), C242(H24B,H24A,H24C), C251(H25A,H25C,H25B),
 C252(H25D,H25F,H25E), C321(H32E,H32C,H32D), C322(H32G,H32F,H32H), C331(H33C,
 H33D,H33E), C332(H33G,H33H,H33F), C341(H34E,H34C,H34D), C342(H34H,H34G,H34F),
 C351(H35C,H35A,H35B), C352(H35E,H35D,H35F)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C13(H13), C17(H17), C20(H20), C24(H24), C27(H27),
 C37(H37), C40(H40), C44(H44), C47(H47), C51(H51), C54(H54), C58(H58), C61(H61),
  C71(H71), C74(H74), C78(H78), C81(H81), C85(H85), C88(H88), C92(H92), C95(H95)
6.e Idealised Me refined as rotating group:
 C201(H20D,H20E,H20F), C202(H20A,H20B,H20C), C211(H21C,H21B,H21A), C212(H21D,
 H21F,H21E)
6.f Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4), O9(H9), O11(H11), O16(H16), O18(H18), O23(H23), O25(H25),
 O36(H36), O38(H38), O43(H43), O45(H45), O50(H50), O52(H52), O57(H57), O59(H59),
  O70(H70), O72(H72), O77(H77), O79(H79), O84(H84), O86(H86), O91(H91), O93(H93)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id FMA-1-131
_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 1.846
_oxdiff_exptl_absorpt_empirical_full_min 0.339
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
O2 O 0.82231(18) 0.82036(17) 0.93972(18) 0.0519(8) Uani 1 1 d . U . . .
H2 H 0.790821 0.794251 0.939719 0.078 Uiso 1 1 calc R U . . .
O4 O 0.79915(19) 1.02763(15) 0.92649(19) 0.0553(9) Uani 1 1 d . U . . .
H4 H 0.846833 1.040410 0.958849 0.083 Uiso 1 1 calc R U . . .
O9 O 0.66624(19) 1.07100(16) 0.92481(18) 0.0547(9) Uani 1 1 d . U . . .
H9 H 0.698211 1.049507 0.939518 0.082 Uiso 1 1 calc R U . . .
O11 O 0.39393(17) 0.99563(16) 0.83181(16) 0.0433(7) Uani 1 1 d . U . . .
H11 H 0.408133 1.027122 0.876907 0.065 Uiso 1 1 calc R U . . .
O16 O 0.2355(2) 0.88199(19) 0.7235(2) 0.0607(9) Uani 1 1 d . U . . .
H16 H 0.224233 0.886177 0.685514 0.091 Uiso 1 1 calc R U . . .
O18 O 0.2753(2) 0.68517(19) 0.7500(2) 0.0603(9) Uani 1 1 d . U . . .
H18 H 0.313951 0.671667 0.770164 0.091 Uiso 1 1 calc R U . . .
O23 O 0.43144(17) 0.68237(16) 0.83798(16) 0.0440(7) Uani 1 1 d . U . . .
H23 H 0.447979 0.684804 0.880227 0.066 Uiso 1 1 calc R U . . .
O25 O 0.70679(17) 0.74171(17) 0.92860(16) 0.0483(8) Uani 1 1 d . U . . .
H25 H 0.709557 0.767164 0.971191 0.072 Uiso 1 1 calc R U . . .
O36 O 0.9230(2) 0.93340(18) 0.6939(2) 0.0723(11) Uani 1 1 d . U . . .
H36 H 0.931297 0.935267 0.661176 0.109 Uiso 1 1 calc R U . . .
O38 O 0.94757(17) 0.72743(16) 0.69967(18) 0.0474(8) Uani 1 1 d . U . . .
H38 H 0.931841 0.683823 0.669788 0.071 Uiso 1 1 calc R U . . .
O43 O 0.88875(16) 0.60406(16) 0.55267(16) 0.0420(7) Uani 1 1 d . U . . .
H43 H 0.894111 0.582346 0.575954 0.063 Uiso 1 1 calc R U . . .
O45 O 0.70657(19) 0.46538(17) 0.28764(17) 0.0553(9) Uani 1 1 d . U . . .
H45 H 0.733861 0.483120 0.276408 0.083 Uiso 1 1 calc R U . . .
O50 O 0.5827(3) 0.45728(19) 0.1628(2) 0.0704(11) Uani 1 1 d . U . . .
H50 H 0.615046 0.448514 0.194927 0.106 Uiso 1 1 calc R U . . .
O52 O 0.5726(4) 0.6717(2) 0.1674(2) 0.0944(16) Uani 1 1 d . U . . .
H52 H 0.586562 0.651677 0.134308 0.142 Uiso 1 1 calc R U . . .
O57 O 0.6749(2) 0.7963(2) 0.2834(2) 0.0730(11) Uani 1 1 d . U . . .
H57 H 0.642613 0.756858 0.251590 0.110 Uiso 1 1 calc R U . . .
O59 O 0.8511(2) 0.9268(2) 0.5503(2) 0.0667(10) Uani 1 1 d . U . . .
H59 H 0.880420 0.932333 0.533766 0.100 Uiso 1 1 calc R U . . .
O70 O 0.2067(2) 0.37528(16) 0.04473(17) 0.0553(9) Uani 1 1 d . U . . .
H70 H 0.191876 0.357809 0.064695 0.083 Uiso 1 1 calc R U . . .
O72 O 0.1931(2) 0.59095(17) 0.04719(16) 0.0544(9) Uani 1 1 d . U . . .
H72 H 0.166954 0.562557 0.000018 0.082 Uiso 1 1 calc R U . . .
O77 O 0.14274(19) 0.33475(15) 0.11099(16) 0.0484(8) Uani 1 1 d . U . . .
H77 H 0.111229 0.296970 0.092650 0.073 Uiso 1 1 calc R U . . .
O79 O 0.05980(17) 0.40279(15) 0.29567(16) 0.0438(7) Uani 1 1 d . U . . .
H79 H 0.064744 0.438516 0.334851 0.066 Uiso 1 1 calc R U . . .
O84 O 0.0498(2) 0.51823(16) 0.4107(2) 0.0555(9) Uani 1 1 d . U . . .
H84 H 0.024639 0.530828 0.434551 0.083 Uiso 1 1 calc R U . . .
O86 O 0.02906(19) 0.73078(18) 0.4043(2) 0.0606(9) Uani 1 1 d . U . . .
H86 H -0.010902 0.723816 0.407942 0.091 Uiso 1 1 calc R U . . .
O91 O 0.0223(2) 0.7379(2) 0.2853(2) 0.0703(11) Uani 1 1 d . U . . .
H91 H 0.031583 0.739287 0.325925 0.105 Uiso 1 1 calc R U . . .
O93 O 0.1062(2) 0.6696(2) 0.10489(18) 0.0702(11) Uani 1 1 d . U . . .
H93 H 0.141192 0.654107 0.094895 0.105 Uiso 1 1 calc R U . . .
C1 C 0.7152(2) 0.8125(2) 0.8288(2) 0.0309(8) Uani 1 1 d . U . . .
C2 C 0.7816(2) 0.8516(2) 0.9000(2) 0.0371(9) Uani 1 1 d . U . . .
C3 C 0.8090(2) 0.9228(2) 0.9334(2) 0.0416(10) Uani 1 1 d . U . . .
H3 H 0.853620 0.948792 0.982755 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7710(2) 0.9567(2) 0.8944(3) 0.0430(10) Uani 1 1 d . U . . .
C5 C 0.7028(2) 0.9203(2) 0.8244(2) 0.0345(9) Uani 1 1 d . U . . .
C6 C 0.6764(2) 0.8488(2) 0.7941(2) 0.0307(8) Uani 1 1 d . U . . .
H6 H 0.629102 0.823364 0.747018 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6577(2) 0.9570(2) 0.7841(2) 0.0374(9) Uani 1 1 d . U . . .
H7 H 0.693110 1.004320 0.809896 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5868(2) 0.9694(2) 0.7967(2) 0.0345(9) Uani 1 1 d . U . . .
C9 C 0.5959(2) 1.0239(2) 0.8659(2) 0.0349(9) Uani 1 1 d . U . . .
C10 C 0.5320(3) 1.0329(2) 0.8776(2) 0.0401(10) Uani 1 1 d . U . . .
H10 H 0.538853 1.069798 0.924749 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4580(2) 0.9886(2) 0.8213(2) 0.0369(9) Uani 1 1 d . U . . .
C12 C 0.4456(2) 0.93423(19) 0.7508(2) 0.0319(8) Uani 1 1 d . U . . .
C13 C 0.5108(2) 0.9271(2) 0.7408(2) 0.0334(9) Uani 1 1 d . U . . .
H13 H 0.503391 0.891194 0.692927 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3638(2) 0.8878(2) 0.6893(2) 0.0347(9) Uani 1 1 d . U . . .
H14 H 0.327574 0.919032 0.691968 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3393(2) 0.8339(2) 0.7057(2) 0.0343(9) Uani 1 1 d . U . . .
C16 C 0.2787(2) 0.8340(2) 0.7227(2) 0.0423(10) Uani 1 1 d . U . . .
C17 C 0.2601(3) 0.7848(2) 0.7387(3) 0.0461(11) Uani 1 1 d . U . . .
H17 H 0.220731 0.787194 0.753088 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2983(2) 0.7321(2) 0.7340(2) 0.0377(9) Uani 1 1 d . U . . .
C19 C 0.3554(2) 0.72694(19) 0.7110(2) 0.0306(8) Uani 1 1 d . U . . .
C20 C 0.3755(2) 0.7788(2) 0.7004(2) 0.0327(9) Uani 1 1 d . U . . .
H20 H 0.416838 0.777715 0.688643 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3916(2) 0.6641(2) 0.6954(2) 0.0317(8) Uani 1 1 d . U . . .
H21 H 0.361981 0.629723 0.698617 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4762(2) 0.68504(19) 0.7567(2) 0.0297(8) Uani 1 1 d . U . . .
C23 C 0.4937(2) 0.6937(2) 0.8276(2) 0.0332(9) Uani 1 1 d . U . . .
C24 C 0.5697(2) 0.7118(2) 0.8838(2) 0.0383(9) Uani 1 1 d . U . . .
H24 H 0.580119 0.716329 0.930986 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6314(2) 0.7236(2) 0.8719(2) 0.0338(9) Uani 1 1 d . U . . .
C26 C 0.6176(2) 0.7172(2) 0.8029(2) 0.0328(9) Uani 1 1 d . U . . .
C27 C 0.5394(2) 0.69726(19) 0.7469(2) 0.0294(8) Uani 1 1 d . U . . .
H27 H 0.528755 0.691719 0.699235 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6851(2) 0.7327(2) 0.7907(2) 0.0303(8) Uani 1 1 d . U . . .
H28 H 0.728646 0.716296 0.817811 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6365(2) 0.9209(2) 0.7004(2) 0.0394(10) Uani 1 1 d . U . . .
H29A H 0.605326 0.872145 0.673917 0.047 Uiso 1 1 calc R U . . .
H29B H 0.603111 0.945362 0.676897 0.047 Uiso 1 1 calc R U . . .
C30 C 0.7071(3) 0.9195(2) 0.6882(2) 0.0418(10) Uani 1 1 d . U . . .
H30A H 0.740590 0.894958 0.711383 0.050 Uiso 1 1 calc R U . . .
H30B H 0.738199 0.968165 0.714094 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6830(2) 0.8829(2) 0.6039(2) 0.0403(10) Uani 1 1 d . U . . .
H31A H 0.652019 0.834268 0.578401 0.048 Uiso 1 1 calc R U . . .
H31B H 0.648818 0.907219 0.580914 0.048 Uiso 1 1 calc R U . . .
C32 C 0.6641(2) 0.6932(2) 0.7068(2) 0.0317(8) Uani 1 1 d . U . . .
H32A H 0.624375 0.711571 0.679585 0.038 Uiso 1 1 calc R U . . .
H32B H 0.640223 0.643081 0.684278 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7341(2) 0.6988(2) 0.6938(2) 0.0339(9) Uani 1 1 d . U . . .
H33A H 0.774816 0.681572 0.721780 0.041 Uiso 1 1 calc R U . . .
H33B H 0.756907 0.748490 0.713842 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7085(2) 0.6555(2) 0.6083(2) 0.0321(9) Uani 1 1 d . U . . .
H34A H 0.682283 0.606564 0.587820 0.039 Uiso 1 1 calc R U . . .
H34B H 0.669962 0.674692 0.581094 0.039 Uiso 1 1 calc R U . . .
C35 C 0.8044(2) 0.8395(2) 0.6160(2) 0.0368(9) Uani 1 1 d . U . . .
C36 C 0.8861(3) 0.8659(2) 0.6658(3) 0.0445(10) Uani 1 1 d . U . . .
C37 C 0.9307(2) 0.8267(2) 0.6890(2) 0.0432(10) Uani 1 1 d . U . . .
H37 H 0.985784 0.845581 0.720259 0.052 Uiso 1 1 calc R U . . .
C38 C 0.8972(2) 0.7589(2) 0.6678(2) 0.0370(9) Uani 1 1 d . U . . .
C39 C 0.8173(2) 0.7290(2) 0.6186(2) 0.0349(9) Uani 1 1 d . U . . .
C40 C 0.7741(2) 0.7708(2) 0.5937(2) 0.0348(9) Uani 1 1 d . U . . .
H40 H 0.719715 0.750486 0.558735 0.042 Uiso 1 1 calc R U . . .
C41 C 0.7767(2) 0.6556(2) 0.5927(2) 0.0334(9) Uani 1 1 d . U . . .
H41 H 0.816145 0.639760 0.624539 0.040 Uiso 1 1 calc R U . . .
C42 C 0.7546(2) 0.6038(2) 0.5097(2) 0.0335(9) Uani 1 1 d . U . . .
C43 C 0.8135(2) 0.5797(2) 0.4931(2) 0.0346(9) Uani 1 1 d . U . . .
C44 C 0.7968(2) 0.5343(2) 0.4197(2) 0.0393(10) Uani 1 1 d . U . . .
H44 H 0.837419 0.518093 0.409562 0.047 Uiso 1 1 calc R U . . .
C45 C 0.7212(2) 0.5118(2) 0.3602(2) 0.0371(9) Uani 1 1 d . U . . .
C46 C 0.6599(2) 0.5341(2) 0.3726(2) 0.0342(9) Uani 1 1 d . U . . .
C47 C 0.6794(2) 0.5804(2) 0.4489(2) 0.0331(9) Uani 1 1 d . U . . .
H47 H 0.638839 0.596572 0.459230 0.040 Uiso 1 1 calc R U . . .
C48 C 0.5786(2) 0.5113(2) 0.3057(2) 0.0332(9) Uani 1 1 d . U . . .
H48 H 0.570364 0.461320 0.267849 0.040 Uiso 1 1 calc R U . . .
C49 C 0.5744(2) 0.5533(2) 0.2666(2) 0.0392(9) Uani 1 1 d . U . . .
C50 C 0.5786(3) 0.5245(3) 0.1990(3) 0.0545(12) Uani 1 1 d . U . . .
C51 C 0.5800(4) 0.5641(3) 0.1671(3) 0.0767(18) Uani 1 1 d . U . . .
H51 H 0.586216 0.545167 0.123126 0.092 Uiso 1 1 calc R U . . .
C52 C 0.5722(4) 0.6319(3) 0.1994(3) 0.0643(15) Uani 1 1 d . U . . .
C53 C 0.5638(3) 0.6621(2) 0.2648(2) 0.0430(10) Uani 1 1 d . U . . .
C54 C 0.5679(2) 0.6217(2) 0.2972(2) 0.0354(9) Uani 1 1 d . U . . .
H54 H 0.566100 0.642007 0.343584 0.042 Uiso 1 1 calc R U . . .
C55 C 0.5571(3) 0.7366(2) 0.3012(2) 0.0448(10) Uani 1 1 d . U . . .
H55 H 0.542399 0.750121 0.261592 0.054 Uiso 1 1 calc R U . . .
C56 C 0.6351(3) 0.7880(2) 0.3683(2) 0.0407(10) Uani 1 1 d . U . . .
C57 C 0.6905(3) 0.8139(3) 0.3556(3) 0.0539(12) Uani 1 1 d . U . . .
C58 C 0.7613(3) 0.8612(3) 0.4152(3) 0.0557(12) Uani 1 1 d . U . . .
H58 H 0.796770 0.879631 0.405449 0.067 Uiso 1 1 calc R U . . .
C59 C 0.7800(3) 0.8817(3) 0.4900(3) 0.0509(11) Uani 1 1 d . U . . .
C60 C 0.7281(3) 0.8575(2) 0.5061(2) 0.0411(10) Uani 1 1 d . U . . .
C61 C 0.6570(3) 0.8110(2) 0.4439(2) 0.0385(9) Uani 1 1 d . U . . .
H61 H 0.620982 0.793748 0.453883 0.046 Uiso 1 1 calc R U . . .
C62 C 0.7515(3) 0.8806(2) 0.5885(2) 0.0409(10) Uani 1 1 d . U . . .
H62 H 0.784113 0.930084 0.619787 0.049 Uiso 1 1 calc R U . . .
C63 C 0.5122(2) 0.5134(2) 0.3257(2) 0.0324(9) Uani 1 1 d . U . . .
H63A H 0.519562 0.488736 0.354303 0.039 Uiso 1 1 calc R U . . .
H63B H 0.515554 0.562745 0.359472 0.039 Uiso 1 1 calc R U . . .
C64 C 0.4310(2) 0.4797(2) 0.2556(2) 0.0368(9) Uani 1 1 d . U . . .
H64A H 0.422278 0.505369 0.228012 0.044 Uiso 1 1 calc R U . . .
H64B H 0.427693 0.430662 0.220890 0.044 Uiso 1 1 calc R U . . .
C65 C 0.3678(2) 0.4806(2) 0.2780(2) 0.0311(8) Uani 1 1 d . U . . .
H65A H 0.371110 0.529942 0.311754 0.037 Uiso 1 1 calc R U . . .
H65B H 0.378947 0.456964 0.307929 0.037 Uiso 1 1 calc R U . . .
C66 C 0.4914(3) 0.7428(2) 0.3210(2) 0.0417(10) Uani 1 1 d . U . . .
H66A H 0.491997 0.792821 0.347350 0.050 Uiso 1 1 calc R U . . .
H66B H 0.501592 0.726070 0.357131 0.050 Uiso 1 1 calc R U . . .
C67 C 0.4091(3) 0.7011(2) 0.2516(2) 0.0455(11) Uani 1 1 d . U . . .
H67A H 0.398065 0.717658 0.215208 0.055 Uiso 1 1 calc R U . . .
H67B H 0.407541 0.650849 0.225223 0.055 Uiso 1 1 calc R U . . .
C68 C 0.3468(2) 0.7099(2) 0.2755(2) 0.0399(10) Uani 1 1 d . U . . .
H68A H 0.350132 0.760441 0.303797 0.048 Uiso 1 1 calc R U . . .
H68B H 0.357024 0.691825 0.310401 0.048 Uiso 1 1 calc R U . . .
C69 C 0.2583(2) 0.4834(2) 0.1653(2) 0.0352(9) Uani 1 1 d . U . . .
C70 C 0.2223(3) 0.4467(2) 0.0859(2) 0.0420(10) Uani 1 1 d . U . . .
C71 C 0.1996(3) 0.4829(2) 0.0466(2) 0.0459(11) Uani 1 1 d . U . . .
H71 H 0.173617 0.457460 -0.007553 0.055 Uiso 1 1 calc R U . . .
C72 C 0.2142(2) 0.5545(2) 0.0851(2) 0.0407(10) Uani 1 1 d . U . . .
C73 C 0.2504(2) 0.5929(2) 0.1649(2) 0.0370(9) Uani 1 1 d . U . . .
C74 C 0.2707(2) 0.5553(2) 0.2026(2) 0.0337(9) Uani 1 1 d . U . . .
H74 H 0.294200 0.580400 0.256594 0.040 Uiso 1 1 calc R U . . .
C75 C 0.2840(2) 0.4455(2) 0.2113(2) 0.0321(8) Uani 1 1 d . U . . .
H75 H 0.283940 0.397472 0.175736 0.039 Uiso 1 1 calc R U . . .
C76 C 0.2252(2) 0.4357(2) 0.2357(2) 0.0325(8) Uani 1 1 d . U . . .
C77 C 0.1561(2) 0.3804(2) 0.1832(2) 0.0369(9) Uani 1 1 d . U . . .
C78 C 0.1024(2) 0.3712(2) 0.2054(2) 0.0374(9) Uani 1 1 d . U . . .
H78 H 0.056435 0.333438 0.170180 0.045 Uiso 1 1 calc R U . . .
C79 C 0.1153(2) 0.4167(2) 0.2785(2) 0.0339(9) Uani 1 1 d . U . . .
C80 C 0.1825(2) 0.4724(2) 0.3312(2) 0.0316(8) Uani 1 1 d . U . . .
C81 C 0.2350(2) 0.48015(19) 0.3072(2) 0.0302(8) Uani 1 1 d . U . . .
H81 H 0.280438 0.518443 0.342318 0.036 Uiso 1 1 calc R U . . .
C82 C 0.1952(2) 0.52318(19) 0.4113(2) 0.0311(8) Uani 1 1 d . U . . .
H82 H 0.171589 0.495404 0.425669 0.037 Uiso 1 1 calc R U . . .
C83 C 0.1502(2) 0.5785(2) 0.4093(2) 0.0355(9) Uani 1 1 d . U . . .
C84 C 0.0796(2) 0.5732(2) 0.4104(3) 0.0426(10) Uani 1 1 d . U . . .
C85 C 0.0386(3) 0.6235(2) 0.4087(3) 0.0543(12) Uani 1 1 d . U . . .
H85 H -0.009679 0.619542 0.408887 0.065 Uiso 1 1 calc R U . . .
C86 C 0.0679(3) 0.6795(2) 0.4066(3) 0.0451(10) Uani 1 1 d . U . . .
C87 C 0.1392(2) 0.6863(2) 0.4073(2) 0.0387(9) Uani 1 1 d . U . . .
C88 C 0.1775(2) 0.6348(2) 0.4068(2) 0.0322(9) Uani 1 1 d . U . . .
H88 H 0.224811 0.637995 0.404661 0.039 Uiso 1 1 calc R U . . .
C89 C 0.1714(2) 0.7483(2) 0.4051(2) 0.0379(9) Uani 1 1 d . U . . .
H89 H 0.141028 0.783412 0.418046 0.046 Uiso 1 1 calc R U . . .
C90 C 0.1568(2) 0.7280(2) 0.3265(2) 0.0381(9) Uani 1 1 d . U . . .
C91 C 0.0837(3) 0.7236(3) 0.2716(3) 0.0510(12) Uani 1 1 d . U . . .
C92 C 0.0704(3) 0.7042(3) 0.1987(3) 0.0566(13) Uani 1 1 d . U . . .
H92 H 0.021028 0.702384 0.162193 0.068 Uiso 1 1 calc R U . . .
C93 C 0.1270(3) 0.6880(3) 0.1795(2) 0.0502(12) Uani 1 1 d . U . . .
C94 C 0.2006(2) 0.6915(2) 0.2311(2) 0.0386(9) Uani 1 1 d . U . . .
C95 C 0.2127(2) 0.7107(2) 0.3029(2) 0.0369(9) Uani 1 1 d . U . . .
H95 H 0.262414 0.712279 0.338691 0.044 Uiso 1 1 calc R U . . .
C96 C 0.2646(3) 0.6720(2) 0.2082(2) 0.0396(10) Uani 1 1 d . U . . .
H96 H 0.258308 0.687968 0.171805 0.048 Uiso 1 1 calc R U . . .
C97 C 0.2816(2) 0.5567(2) 0.4727(2) 0.0299(8) Uani 1 1 d . U . . .
H97A H 0.309568 0.519455 0.468763 0.036 Uiso 1 1 calc R U . . .
H97B H 0.305167 0.588692 0.463185 0.036 Uiso 1 1 calc R U . . .
C98 C 0.2927(2) 0.5974(2) 0.5529(2) 0.0338(9) Uani 1 1 d . U . . .
H98A H 0.266553 0.566124 0.561586 0.041 Uiso 1 1 calc R U . . .
H98B H 0.267316 0.636391 0.557904 0.041 Uiso 1 1 calc R U . . .
C99 C 0.3792(2) 0.6271(2) 0.6139(2) 0.0323(9) Uani 1 1 d . U . . .
H99A H 0.404374 0.660813 0.607211 0.039 Uiso 1 1 calc R U . . .
H99B H 0.405271 0.588459 0.606428 0.039 Uiso 1 1 calc R U . . .
C100 C 0.2569(2) 0.7844(2) 0.4675(2) 0.0384(10) Uani 1 1 d . U . . .
H10C H 0.287973 0.749451 0.461078 0.046 Uiso 1 1 calc R U . . .
H10D H 0.277587 0.820930 0.461504 0.046 Uiso 1 1 calc R U . . .
C101 C 0.2670(3) 0.8177(2) 0.5471(2) 0.0427(10) Uani 1 1 d . U . . .
H10A H 0.246230 0.781158 0.553107 0.051 Uiso 1 1 calc R U . . .
H10B H 0.236047 0.852714 0.553612 0.051 Uiso 1 1 calc R U . . .
C102 C 0.3519(2) 0.8531(2) 0.6086(2) 0.0369(9) Uani 1 1 d . U . . .
H10E H 0.372671 0.889085 0.601834 0.044 Uiso 1 1 calc R U . . .
H10F H 0.382566 0.817849 0.602029 0.044 Uiso 1 1 calc R U . . .
S201 S 0.54081(7) 0.93044(6) 0.96472(6) 0.0471(3) Uani 1 1 d D U . A 1
O201 O 0.5768(2) 0.91292(19) 1.02771(17) 0.0594(9) Uani 1 1 d D U . A 1
C201 C 0.4420(3) 0.8771(3) 0.9051(2) 0.0540(13) Uani 1 1 d D U . A 1
H20D H 0.442006 0.827661 0.885421 0.081 Uiso 1 1 calc R U . A 1
H20E H 0.415303 0.885057 0.862382 0.081 Uiso 1 1 calc R U . A 1
H20F H 0.414544 0.889575 0.934900 0.081 Uiso 1 1 calc R U . A 1
C202 C 0.5774(3) 0.8842(2) 0.9001(2) 0.0482(11) Uani 1 1 d D U . A 1
H20A H 0.634195 0.902956 0.926144 0.072 Uiso 1 1 calc R U . A 1
H20B H 0.552597 0.890271 0.855843 0.072 Uiso 1 1 calc R U . A 1
H20C H 0.565187 0.834262 0.883022 0.072 Uiso 1 1 calc R U . A 1
S211 S 0.07878(8) 0.63744(8) 0.58388(9) 0.0684(4) Uani 1 1 d D U . B 1
O211 O 0.0025(2) 0.5809(2) 0.5172(2) 0.0710(11) Uani 1 1 d D U . B 1
C211 C 0.0539(4) 0.7179(3) 0.6007(4) 0.0779(17) Uani 1 1 d D U . B 1
H21C H 0.006991 0.717567 0.606337 0.117 Uiso 1 1 calc R U . B 1
H21B H 0.043586 0.724020 0.557561 0.117 Uiso 1 1 calc R U . B 1
H21A H 0.097386 0.756600 0.647441 0.117 Uiso 1 1 calc R U . B 1
C212 C 0.0887(3) 0.6376(4) 0.6668(3) 0.0761(17) Uani 1 1 d D U . B 1
H21D H 0.040622 0.643546 0.669964 0.114 Uiso 1 1 calc R U . B 1
H21F H 0.133006 0.676305 0.712512 0.114 Uiso 1 1 calc R U . B 1
H21E H 0.097829 0.593075 0.663087 0.114 Uiso 1 1 calc R U . B 1
S221 S 0.98668(11) 0.91179(9) 0.93054(10) 0.0598(8) Uani 0.733(5) 1 d . U P C 1
O221 O 1.0686(4) 0.9197(3) 0.9469(4) 0.075(2) Uani 0.733(5) 1 d D U P C 1
C221 C 0.9372(7) 0.8252(5) 0.8624(8) 0.063(3) Uani 0.733(5) 1 d D U P C 1
H22E H 0.882228 0.818079 0.850169 0.095 Uiso 0.733(5) 1 calc R U P C 1
H22F H 0.940336 0.813100 0.816283 0.095 Uiso 0.733(5) 1 calc R U P C 1
H22D H 0.960974 0.795202 0.882127 0.095 Uiso 0.733(5) 1 calc R U P C 1
C222 C 0.9407(8) 0.9420(7) 0.8654(8) 0.082(5) Uani 0.733(5) 1 d D U P C 1
H22A H 0.885632 0.937838 0.852512 0.124 Uiso 0.733(5) 1 calc R U P C 1
H22B H 0.967326 0.991090 0.889191 0.124 Uiso 0.733(5) 1 calc R U P C 1
H22C H 0.944073 0.913457 0.818931 0.124 Uiso 0.733(5) 1 calc R U P C 1
S231 S 0.85205(13) 0.66964(11) 0.39522(16) 0.0702(9) Uani 0.700(5) 1 d D U P D 1
O231 O 0.8998(4) 0.7217(4) 0.3976(5) 0.093(3) Uani 0.700(5) 1 d D U P D 1
C231 C 0.7641(6) 0.6426(7) 0.3027(6) 0.117(4) Uani 0.700(5) 1 d D U P D 1
H23E H 0.724170 0.606088 0.291651 0.175 Uiso 0.700(5) 1 calc R U P D 1
H23D H 0.743434 0.683083 0.305372 0.175 Uiso 0.700(5) 1 calc R U P D 1
H23F H 0.778322 0.624155 0.262178 0.175 Uiso 0.700(5) 1 calc R U P D 1
C232 C 0.8030(6) 0.7088(5) 0.4460(7) 0.087(3) Uani 0.700(5) 1 d D U P D 1
H23B H 0.770899 0.672730 0.443755 0.130 Uiso 0.700(5) 1 calc R U P D 1
H23A H 0.841200 0.742582 0.499253 0.130 Uiso 0.700(5) 1 calc R U P D 1
H23C H 0.769226 0.733108 0.423409 0.130 Uiso 0.700(5) 1 calc R U P D 1
S241 S -0.00664(18) 0.51832(15) 0.11106(15) 0.0870(13) Uani 0.595(5) 1 d . U P E
1
O241 O -0.0818(10) 0.4840(14) 0.0998(10) 0.070(3) Uani 0.595(5) 1 d D U P E 1
C241 C 0.0307(7) 0.4512(10) 0.0705(8) 0.096(6) Uani 0.595(5) 1 d D U P E 1
H24D H 0.079850 0.470589 0.076271 0.144 Uiso 0.595(5) 1 calc R U P E 1
H24E H 0.040436 0.423918 0.096022 0.144 Uiso 0.595(5) 1 calc R U P E 1
H24F H -0.007017 0.420682 0.016247 0.144 Uiso 0.595(5) 1 calc R U P E 1
C242 C 0.0659(13) 0.5330(11) 0.2116(9) 0.137(11) Uani 0.595(5) 1 d D U P E 1
H24B H 0.118976 0.555586 0.227445 0.205 Uiso 0.595(5) 1 calc R U P E 1
H24A H 0.050039 0.562999 0.248596 0.205 Uiso 0.595(5) 1 calc R U P E 1
H24C H 0.065178 0.487704 0.208979 0.205 Uiso 0.595(5) 1 calc R U P E 1
S251 S 0.4616(2) 0.6927(3) 0.4555(2) 0.134(2) Uani 0.522(5) 1 d D U P F 1
O251 O 0.3712(4) 0.6585(4) 0.4167(4) 0.067(2) Uani 0.522(5) 1 d D U P F 1
C251 C 0.4639(5) 0.7914(4) 0.4930(5) 0.060(3) Uani 0.522(5) 1 d D U P F 1
H25A H 0.517890 0.819013 0.518893 0.089 Uiso 0.522(5) 1 calc R U P F 1
H25C H 0.431360 0.797628 0.450098 0.089 Uiso 0.522(5) 1 calc R U P F 1
H25B H 0.443601 0.807347 0.529024 0.089 Uiso 0.522(5) 1 calc R U P F 1
C252 C 0.5017(15) 0.7459(7) 0.5621(7) 0.223(15) Uani 0.522(5) 1 d D U P F 1
H25D H 0.557753 0.767558 0.587229 0.334 Uiso 0.522(5) 1 calc R U P F 1
H25F H 0.474291 0.782566 0.574216 0.334 Uiso 0.522(5) 1 calc R U P F 1
H25E H 0.493888 0.715229 0.580259 0.334 Uiso 0.522(5) 1 calc R U P F 1
S321 S 1.0133(3) 0.8886(3) 0.8878(3) 0.062(2) Uani 0.267(5) 1 d D U P C 2
O321 O 1.0622(15) 0.9296(13) 0.9820(8) 0.108(9) Uani 0.267(5) 1 d D U P C 2
C321 C 0.950(2) 0.8111(17) 0.872(2) 0.063(3) Uani 0.267(5) 1 d D U P C 2
H32E H 0.915085 0.779362 0.817262 0.095 Uiso 0.267(5) 1 calc R U P C 2
H32C H 0.983340 0.786035 0.893425 0.095 Uiso 0.267(5) 1 calc R U P C 2
H32D H 0.918275 0.828168 0.897351 0.095 Uiso 0.267(5) 1 calc R U P C 2
C322 C 0.958(2) 0.9557(15) 0.876(3) 0.095(13) Uani 0.267(5) 1 d D U P C 2
H32G H 0.925055 0.938930 0.821807 0.143 Uiso 0.267(5) 1 calc R U P C 2
H32F H 0.924977 0.962361 0.900150 0.143 Uiso 0.267(5) 1 calc R U P C 2
H32H H 0.995435 1.000397 0.900621 0.143 Uiso 0.267(5) 1 calc R U P C 2
S331 S 0.8382(4) 0.7250(4) 0.3911(6) 0.116(3) Uani 0.300(5) 1 d D U P D 2
O331 O 0.8880(9) 0.6757(8) 0.3658(11) 0.094(6) Uani 0.300(5) 1 d D U P D 2
C331 C 0.7581(9) 0.6744(8) 0.3827(12) 0.058(5) Uani 0.300(5) 1 d D U P D 2
H33C H 0.726035 0.704819 0.398411 0.088 Uiso 0.300(5) 1 calc R U P D 2
H33D H 0.725876 0.636534 0.329563 0.088 Uiso 0.300(5) 1 calc R U P D 2
H33E H 0.778848 0.654344 0.415460 0.088 Uiso 0.300(5) 1 calc R U P D 2
C332 C 0.8954(12) 0.7622(18) 0.4968(9) 0.146(13) Uani 0.300(5) 1 d D U P D 2
H33G H 0.870637 0.795334 0.521692 0.219 Uiso 0.300(5) 1 calc R U P D 2
H33H H 0.896419 0.724095 0.507600 0.219 Uiso 0.300(5) 1 calc R U P D 2
H33F H 0.949089 0.786460 0.516208 0.219 Uiso 0.300(5) 1 calc R U P D 2
S341 S -0.0116(2) 0.46597(18) 0.12303(18) 0.0639(14) Uani 0.405(5) 1 d D U P E 2
O341 O -0.0902(15) 0.489(2) 0.0864(16) 0.070(3) Uani 0.405(5) 1 d D U P E 2
C341 C 0.0479(15) 0.4810(15) 0.0829(15) 0.104(8) Uani 0.405(5) 1 d D U P E 2
H34E H 0.097137 0.468250 0.102180 0.156 Uiso 0.405(5) 1 calc R U P E 2
H34C H 0.018723 0.452117 0.027146 0.156 Uiso 0.405(5) 1 calc R U P E 2
H34D H 0.059184 0.530561 0.098247 0.156 Uiso 0.405(5) 1 calc R U P E 2
C342 C 0.0537(12) 0.5477(9) 0.2149(8) 0.049(4) Uani 0.405(5) 1 d D U P E 2
H34H H 0.103390 0.538797 0.241560 0.073 Uiso 0.405(5) 1 calc R U P E 2
H34G H 0.063649 0.584513 0.204888 0.073 Uiso 0.405(5) 1 calc R U P E 2
H34F H 0.028452 0.562790 0.246718 0.073 Uiso 0.405(5) 1 calc R U P E 2
S351 S 0.5138(5) 0.7069(6) 0.5304(6) 0.281(7) Uani 0.478(5) 1 d D U P F 2
O351 O 0.4301(4) 0.7079(6) 0.4955(5) 0.107(4) Uani 0.478(5) 1 d D U P F 2
C351 C 0.4895(10) 0.6112(7) 0.5000(9) 0.107(5) Uani 0.478(5) 1 d D U P F 2
H35C H 0.538022 0.596963 0.517341 0.160 Uiso 0.478(5) 1 calc R U P F 2
H35A H 0.459268 0.604211 0.522562 0.160 Uiso 0.478(5) 1 calc R U P F 2
H35B H 0.458493 0.582811 0.444257 0.160 Uiso 0.478(5) 1 calc R U P F 2
C352 C 0.5527(6) 0.7013(5) 0.4715(6) 0.059(3) Uani 0.478(5) 1 d D U P F 2
H35E H 0.607758 0.700688 0.495180 0.089 Uiso 0.478(5) 1 calc R U P F 2
H35D H 0.523182 0.658214 0.421713 0.089 Uiso 0.478(5) 1 calc R U P F 2
H35F H 0.549069 0.741913 0.464710 0.089 Uiso 0.478(5) 1 calc R U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C2 O2 H2 109.5 . . ?
C4 O4 H4 109.5 . . ?
C9 O9 H9 109.5 . . ?
C11 O11 H11 109.5 . . ?
C16 O16 H16 109.5 . . ?
C18 O18 H18 109.5 . . ?
C23 O23 H23 109.5 . . ?
C25 O25 H25 109.5 . . ?
C36 O36 H36 109.5 . . ?
C38 O38 H38 109.5 . . ?
C43 O43 H43 109.5 . . ?
C45 O45 H45 109.5 . . ?
C50 O50 H50 109.5 . . ?
C52 O52 H52 109.5 . . ?
C57 O57 H57 109.5 . . ?
C59 O59 H59 109.5 . . ?
C70 O70 H70 109.5 . . ?
C72 O72 H72 109.5 . . ?
C77 O77 H77 109.5 . . ?
C79 O79 H79 109.5 . . ?
C84 O84 H84 109.5 . . ?
C86 O86 H86 109.5 . . ?
C91 O91 H91 109.5 . . ?
C93 O93 H93 109.5 . . ?
C2 C1 C28 121.6(4) . . ?
C6 C1 C2 117.0(4) . . ?
C6 C1 C28 121.4(3) . . ?
O2 C2 C1 121.0(4) . . ?
O2 C2 C3 117.5(4) . . ?
C3 C2 C1 121.5(4) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
O4 C4 C3 120.2(4) . . ?
O4 C4 C5 118.9(4) . . ?
C5 C4 C3 120.8(4) . . ?
C4 C5 C6 117.0(4) . . ?
C4 C5 C7 121.6(4) . . ?
C6 C5 C7 121.3(3) . . ?
C1 C6 C5 123.8(4) . . ?
C1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C5 C7 H7 106.5 . . ?
C5 C7 C8 109.9(3) . . ?
C5 C7 C29 113.6(3) . . ?
C8 C7 H7 106.5 . . ?
C29 C7 H7 106.5 . . ?
C29 C7 C8 113.2(3) . . ?
C9 C8 C7 120.9(3) . . ?
C13 C8 C7 122.2(3) . . ?
C13 C8 C9 116.8(4) . . ?
O9 C9 C8 123.4(4) . . ?
O9 C9 C10 116.3(4) . . ?
C10 C9 C8 120.3(4) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(4) . . ?
C11 C10 H10 119.6 . . ?
O11 C11 C10 122.0(4) . . ?
O11 C11 C12 116.9(4) . . ?
C10 C11 C12 121.1(4) . . ?
C11 C12 C14 120.1(4) . . ?
C13 C12 C11 116.6(4) . . ?
C13 C12 C14 123.3(3) . . ?
C8 C13 H13 117.8 . . ?
C12 C13 C8 124.3(4) . . ?
C12 C13 H13 117.8 . . ?
C12 C14 H14 106.5 . . ?
C12 C14 C15 111.2(3) . . ?
C12 C14 C102 114.1(3) . . ?
C15 C14 H14 106.5 . . ?
C102 C14 H14 106.5 . . ?
C102 C14 C15 111.4(3) . . ?
C16 C15 C14 123.2(4) . . ?
C16 C15 C20 116.4(4) . . ?
C20 C15 C14 120.4(4) . . ?
O16 C16 C15 121.2(4) . . ?
O16 C16 C17 118.2(4) . . ?
C17 C16 C15 120.6(4) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(4) . . ?
C18 C17 H17 119.6 . . ?
O18 C18 C17 116.8(4) . . ?
O18 C18 C19 123.0(4) . . ?
C17 C18 C19 120.1(4) . . ?
C18 C19 C21 121.7(4) . . ?
C20 C19 C18 117.2(4) . . ?
C20 C19 C21 121.1(3) . . ?
C15 C20 H20 117.8 . . ?
C19 C20 C15 124.5(4) . . ?
C19 C20 H20 117.8 . . ?
C19 C21 H21 106.6 . . ?
C22 C21 C19 111.4(3) . . ?
C22 C21 H21 106.6 . . ?
C22 C21 C99 114.2(3) . . ?
C99 C21 C19 111.0(3) . . ?
C99 C21 H21 106.6 . . ?
C23 C22 C21 120.2(3) . . ?
C27 C22 C21 123.1(3) . . ?
C27 C22 C23 116.7(4) . . ?
O23 C23 C22 117.0(3) . . ?
C24 C23 O23 121.6(4) . . ?
C24 C23 C22 121.4(4) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(4) . . ?
C25 C24 H24 119.9 . . ?
O25 C25 C24 119.4(4) . . ?
O25 C25 C26 119.6(4) . . ?
C24 C25 C26 120.9(4) . . ?
C25 C26 C28 121.1(3) . . ?
C27 C26 C25 116.8(4) . . ?
C27 C26 C28 122.2(3) . . ?
C22 C27 C26 123.9(4) . . ?
C22 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
C1 C28 H28 107.2 . . ?
C26 C28 C1 109.6(3) . . ?
C26 C28 H28 107.2 . . ?
C26 C28 C32 112.9(3) . . ?
C32 C28 C1 112.5(3) . . ?
C32 C28 H28 107.2 . . ?
C7 C29 H29A 108.8 . . ?
C7 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C7 113.6(3) . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.7(4) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C62 C31 C30 113.9(4) . . ?
C62 C31 H31A 108.8 . . ?
C62 C31 H31B 108.8 . . ?
C28 C32 H32A 108.8 . . ?
C28 C32 H32B 108.8 . . ?
C28 C32 C33 114.0(3) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 C34 110.6(3) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C41 C34 C33 112.6(3) . . ?
C41 C34 H34A 109.1 . . ?
C41 C34 H34B 109.1 . . ?
C36 C35 C62 124.5(4) . . ?
C40 C35 C36 114.6(4) . . ?
C40 C35 C62 120.9(4) . . ?
O36 C36 C35 120.6(4) . . ?
C37 C36 O36 117.3(4) . . ?
C37 C36 C35 122.0(4) . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(4) . . ?
C38 C37 H37 119.3 . . ?
O38 C38 C37 115.5(4) . . ?
O38 C38 C39 124.4(4) . . ?
C39 C38 C37 120.1(4) . . ?
C38 C39 C40 116.2(4) . . ?
C38 C39 C41 123.2(4) . . ?
C40 C39 C41 120.7(4) . . ?
C35 C40 C39 125.6(4) . . ?
C35 C40 H40 117.2 . . ?
C39 C40 H40 117.2 . . ?
C34 C41 C39 112.2(3) . . ?
C34 C41 H41 106.5 . . ?
C34 C41 C42 113.3(3) . . ?
C39 C41 H41 106.5 . . ?
C39 C41 C42 111.3(3) . . ?
C42 C41 H41 106.5 . . ?
C43 C42 C41 118.9(3) . . ?
C47 C42 C41 123.8(4) . . ?
C47 C42 C43 117.3(4) . . ?
O43 C43 C42 117.9(4) . . ?
C44 C43 O43 121.1(4) . . ?
C44 C43 C42 121.0(4) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
O45 C45 C44 118.7(4) . . ?
O45 C45 C46 119.7(4) . . ?
C44 C45 C46 121.6(4) . . ?
C45 C46 C47 116.2(4) . . ?
C45 C46 C48 120.1(3) . . ?
C47 C46 C48 123.5(4) . . ?
C42 C47 C46 123.4(4) . . ?
C42 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C46 C48 H48 106.7 . . ?
C46 C48 C49 110.1(3) . . ?
C46 C48 C63 114.2(3) . . ?
C49 C48 H48 106.7 . . ?
C49 C48 C63 111.8(3) . . ?
C63 C48 H48 106.7 . . ?
C50 C49 C48 121.2(4) . . ?
C54 C49 C48 121.7(4) . . ?
C54 C49 C50 117.1(4) . . ?
O50 C50 C49 122.1(4) . . ?
O50 C50 C51 117.2(4) . . ?
C51 C50 C49 120.7(5) . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(5) . . ?
C52 C51 H51 120.1 . . ?
O52 C52 C51 120.2(5) . . ?
O52 C52 C53 117.9(5) . . ?
C51 C52 C53 121.9(4) . . ?
C52 C53 C55 122.0(4) . . ?
C54 C53 C52 115.9(4) . . ?
C54 C53 C55 121.9(4) . . ?
C49 C54 H54 117.8 . . ?
C53 C54 C49 124.5(4) . . ?
C53 C54 H54 117.8 . . ?
C53 C55 H55 106.2 . . ?
C53 C55 C56 112.4(4) . . ?
C53 C55 C66 112.5(4) . . ?
C56 C55 H55 106.2 . . ?
C66 C55 H55 106.2 . . ?
C66 C55 C56 112.7(4) . . ?
C57 C56 C55 120.3(4) . . ?
C61 C56 C55 123.7(4) . . ?
C61 C56 C57 116.1(4) . . ?
O57 C57 C56 121.6(4) . . ?
O57 C57 C58 116.6(4) . . ?
C58 C57 C56 121.8(4) . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.2(4) . . ?
C59 C58 H58 120.4 . . ?
O59 C59 C58 120.5(4) . . ?
O59 C59 C60 117.8(4) . . ?
C60 C59 C58 121.7(4) . . ?
C59 C60 C61 116.5(4) . . ?
C59 C60 C62 119.8(4) . . ?
C61 C60 C62 123.7(4) . . ?
C56 C61 C60 124.7(4) . . ?
C56 C61 H61 117.6 . . ?
C60 C61 H61 117.6 . . ?
C31 C62 C60 113.9(4) . . ?
C31 C62 H62 105.8 . . ?
C35 C62 C31 113.2(4) . . ?
C35 C62 C60 111.5(4) . . ?
C35 C62 H62 105.8 . . ?
C60 C62 H62 105.8 . . ?
C48 C63 H63A 109.0 . . ?
C48 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 C48 113.0(3) . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 C63 111.0(3) . . ?
C65 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C64 C65 H65A 108.5 . . ?
C64 C65 H65B 108.5 . . ?
C64 C65 C75 115.2(3) . . ?
H65A C65 H65B 107.5 . . ?
C75 C65 H65A 108.5 . . ?
C75 C65 H65B 108.5 . . ?
C55 C66 H66A 108.7 . . ?
C55 C66 H66B 108.7 . . ?
C55 C66 C67 114.2(4) . . ?
H66A C66 H66B 107.6 . . ?
C67 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
C66 C67 H67A 109.4 . . ?
C66 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C68 C67 C66 111.3(4) . . ?
C68 C67 H67A 109.4 . . ?
C68 C67 H67B 109.4 . . ?
C67 C68 H68A 109.0 . . ?
C67 C68 H68B 109.0 . . ?
C67 C68 C96 112.8(4) . . ?
H68A C68 H68B 107.8 . . ?
C96 C68 H68A 109.0 . . ?
C96 C68 H68B 109.0 . . ?
C70 C69 C75 121.7(4) . . ?
C74 C69 C70 118.0(4) . . ?
C74 C69 C75 120.3(3) . . ?
O70 C70 C69 121.5(4) . . ?
O70 C70 C71 118.6(4) . . ?
C69 C70 C71 119.8(4) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 C70 121.0(4) . . ?
C72 C71 H71 119.5 . . ?
O72 C72 C73 117.8(4) . . ?
C71 C72 O72 121.6(4) . . ?
C71 C72 C73 120.5(4) . . ?
C72 C73 C96 121.2(4) . . ?
C74 C73 C72 117.2(4) . . ?
C74 C73 C96 121.5(3) . . ?
C69 C74 C73 123.3(4) . . ?
C69 C74 H74 118.3 . . ?
C73 C74 H74 118.3 . . ?
C65 C75 C69 112.4(3) . . ?
C65 C75 H75 106.5 . . ?
C69 C75 H75 106.5 . . ?
C76 C75 C65 112.8(3) . . ?
C76 C75 C69 111.6(3) . . ?
C76 C75 H75 106.5 . . ?
C77 C76 C75 120.0(3) . . ?
C81 C76 C75 122.6(3) . . ?
C81 C76 C77 117.4(4) . . ?
O77 C77 C76 120.1(4) . . ?
O77 C77 C78 119.9(3) . . ?
C78 C77 C76 120.0(4) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.6(4) . . ?
C79 C78 H78 119.7 . . ?
O79 C79 C78 116.5(3) . . ?
O79 C79 C80 123.0(4) . . ?
C78 C79 C80 120.6(4) . . ?
C79 C80 C82 120.0(3) . . ?
C81 C80 C79 117.4(3) . . ?
C81 C80 C82 122.6(3) . . ?
C76 C81 C80 124.0(3) . . ?
C76 C81 H81 118.0 . . ?
C80 C81 H81 118.0 . . ?
C80 C82 H82 107.1 . . ?
C80 C82 C97 113.9(3) . . ?
C83 C82 C80 109.6(3) . . ?
C83 C82 H82 107.1 . . ?
C83 C82 C97 111.6(3) . . ?
C97 C82 H82 107.1 . . ?
C84 C83 C82 119.8(4) . . ?
C88 C83 C82 122.0(4) . . ?
C88 C83 C84 118.2(4) . . ?
O84 C84 C83 120.2(4) . . ?
O84 C84 C85 119.8(4) . . ?
C85 C84 C83 120.0(4) . . ?
C84 C85 H85 119.8 . . ?
C84 C85 C86 120.3(4) . . ?
C86 C85 H85 119.8 . . ?
O86 C86 C85 122.6(4) . . ?
O86 C86 C87 117.1(4) . . ?
C85 C86 C87 120.3(4) . . ?
C86 C87 C89 120.2(4) . . ?
C88 C87 C86 118.2(4) . . ?
C88 C87 C89 121.6(4) . . ?
C83 C88 H88 118.5 . . ?
C87 C88 C83 122.9(4) . . ?
C87 C88 H88 118.5 . . ?
C87 C89 H89 106.3 . . ?
C90 C89 C87 112.1(3) . . ?
C90 C89 H89 106.3 . . ?
C90 C89 C100 114.3(4) . . ?
C100 C89 C87 110.9(3) . . ?
C100 C89 H89 106.3 . . ?
C91 C90 C89 120.7(4) . . ?
C95 C90 C89 123.3(4) . . ?
C95 C90 C91 116.0(4) . . ?
O91 C91 C90 123.2(4) . . ?
O91 C91 C92 116.4(4) . . ?
C92 C91 C90 120.4(5) . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.7(4) . . ?
C93 C92 H92 119.7 . . ?
C92 C93 O93 115.0(4) . . ?
C92 C93 C94 121.9(4) . . ?
C94 C93 O93 123.1(5) . . ?
C93 C94 C96 121.5(4) . . ?
C95 C94 C93 116.6(4) . . ?
C95 C94 C96 121.9(4) . . ?
C90 C95 H95 117.8 . . ?
C94 C95 C90 124.4(4) . . ?
C94 C95 H95 117.8 . . ?
C68 C96 C94 112.6(3) . . ?
C68 C96 H96 106.7 . . ?
C73 C96 C68 113.6(4) . . ?
C73 C96 C94 110.0(3) . . ?
C73 C96 H96 106.7 . . ?
C94 C96 H96 106.7 . . ?
C82 C97 H97A 109.0 . . ?
C82 C97 H97B 109.0 . . ?
H97A C97 H97B 107.8 . . ?
C98 C97 C82 112.7(3) . . ?
C98 C97 H97A 109.0 . . ?
C98 C97 H97B 109.0 . . ?
C97 C98 H98A 109.2 . . ?
C97 C98 H98B 109.2 . . ?
C97 C98 C99 112.2(3) . . ?
H98A C98 H98B 107.9 . . ?
C99 C98 H98A 109.2 . . ?
C99 C98 H98B 109.2 . . ?
C21 C99 H99A 109.0 . . ?
C21 C99 H99B 109.0 . . ?
C98 C99 C21 113.0(3) . . ?
C98 C99 H99A 109.0 . . ?
C98 C99 H99B 109.0 . . ?
H99A C99 H99B 107.8 . . ?
C89 C100 H10C 109.0 . . ?
C89 C100 H10D 109.0 . . ?
H10C C100 H10D 107.8 . . ?
C101 C100 C89 112.8(4) . . ?
C101 C100 H10C 109.0 . . ?
C101 C100 H10D 109.0 . . ?
C100 C101 H10A 109.1 . . ?
C100 C101 H10B 109.1 . . ?
C100 C101 C102 112.5(4) . . ?
H10A C101 H10B 107.8 . . ?
C102 C101 H10A 109.1 . . ?
C102 C101 H10B 109.1 . . ?
C14 C102 H10E 108.8 . . ?
C14 C102 H10F 108.8 . . ?
C101 C102 C14 113.7(4) . . ?
C101 C102 H10E 108.8 . . ?
C101 C102 H10F 108.8 . . ?
H10E C102 H10F 107.7 . . ?
O201 S201 C201 105.0(2) . . ?
O201 S201 C202 105.7(2) . . ?
C201 S201 C202 97.7(2) . . ?
S201 C201 H20D 109.5 . . ?
S201 C201 H20E 109.5 . . ?
S201 C201 H20F 109.5 . . ?
H20D C201 H20E 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
S201 C202 H20A 109.5 . . ?
S201 C202 H20B 109.5 . . ?
S201 C202 H20C 109.5 . . ?
H20A C202 H20B 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
O211 S211 C211 104.5(3) . . ?
O211 S211 C212 105.0(3) . . ?
C211 S211 C212 100.0(3) . . ?
S211 C211 H21C 109.5 . . ?
S211 C211 H21B 109.5 . . ?
S211 C211 H21A 109.5 . . ?
H21C C211 H21B 109.5 . . ?
H21C C211 H21A 109.5 . . ?
H21B C211 H21A 109.5 . . ?
S211 C212 H21D 109.5 . . ?
S211 C212 H21F 109.5 . . ?
S211 C212 H21E 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21D C212 H21E 109.5 . . ?
H21F C212 H21E 109.5 . . ?
O221 S221 C221 107.3(6) . . ?
O221 S221 C222 106.0(6) . . ?
C221 S221 C222 93.6(6) . . ?
S221 C221 H22E 109.5 . . ?
S221 C221 H22F 109.5 . . ?
S221 C221 H22D 109.5 . . ?
H22E C221 H22F 109.5 . . ?
H22E C221 H22D 109.5 . . ?
H22F C221 H22D 109.5 . . ?
S221 C222 H22A 109.5 . . ?
S221 C222 H22B 109.5 . . ?
S221 C222 H22C 109.5 . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
O231 S231 C231 98.3(5) . . ?
O231 S231 C232 110.7(5) . . ?
C232 S231 C231 92.1(6) . . ?
S231 C231 H23E 109.5 . . ?
S231 C231 H23D 109.5 . . ?
S231 C231 H23F 109.5 . . ?
H23E C231 H23D 109.5 . . ?
H23E C231 H23F 109.5 . . ?
H23D C231 H23F 109.5 . . ?
S231 C232 H23B 109.5 . . ?
S231 C232 H23A 109.5 . . ?
S231 C232 H23C 109.5 . . ?
H23B C232 H23A 109.5 . . ?
H23B C232 H23C 109.5 . . ?
H23A C232 H23C 109.5 . . ?
O241 S241 C241 106.0(10) . . ?
O241 S241 C242 99.5(9) . . ?
C241 S241 C242 89.5(7) . . ?
S241 C241 H24D 109.5 . . ?
S241 C241 H24E 109.5 . . ?
S241 C241 H24F 109.5 . . ?
H24D C241 H24E 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 109.5 . . ?
S241 C242 H24B 109.5 . . ?
S241 C242 H24A 109.5 . . ?
S241 C242 H24C 109.5 . . ?
H24B C242 H24A 109.5 . . ?
H24B C242 H24C 109.5 . . ?
H24A C242 H24C 109.5 . . ?
O251 S251 C251 101.3(5) . . ?
O251 S251 C252 108.3(9) . . ?
C252 S251 C251 66.9(6) . . ?
S251 C251 H25A 109.5 . . ?
S251 C251 H25C 109.5 . . ?
S251 C251 H25B 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25A C251 H25B 109.5 . . ?
H25C C251 H25B 109.5 . . ?
S251 C252 H25D 109.5 . . ?
S251 C252 H25F 109.5 . . ?
S251 C252 H25E 109.5 . . ?
H25D C252 H25F 109.5 . . ?
H25D C252 H25E 109.5 . . ?
H25F C252 H25E 109.5 . . ?
O321 S321 C321 96.9(13) . . ?
O321 S321 C322 99.0(13) . . ?
C322 S321 C321 113(2) . . ?
S321 C321 H32E 109.5 . . ?
S321 C321 H32C 109.5 . . ?
S321 C321 H32D 109.5 . . ?
H32E C321 H32C 109.5 . . ?
H32E C321 H32D 109.5 . . ?
H32C C321 H32D 109.5 . . ?
S321 C322 H32G 109.5 . . ?
S321 C322 H32F 109.5 . . ?
S321 C322 H32H 109.5 . . ?
H32G C322 H32F 109.5 . . ?
H32G C322 H32H 109.5 . . ?
H32F C322 H32H 109.5 . . ?
O331 S331 C331 108.4(8) . . ?
O331 S331 C332 99.5(10) . . ?
C331 S331 C332 91.9(13) . . ?
S331 C331 H33C 109.5 . . ?
S331 C331 H33D 109.5 . . ?
S331 C331 H33E 109.5 . . ?
H33C C331 H33D 109.5 . . ?
H33C C331 H33E 109.5 . . ?
H33D C331 H33E 109.5 . . ?
S331 C332 H33G 109.5 . . ?
S331 C332 H33H 109.5 . . ?
S331 C332 H33F 109.5 . . ?
H33G C332 H33H 109.5 . . ?
H33G C332 H33F 109.5 . . ?
H33H C332 H33F 109.5 . . ?
O341 S341 C341 103.8(13) . . ?
O341 S341 C342 103.4(13) . . ?
C341 S341 C342 88.8(10) . . ?
S341 C341 H34E 109.5 . . ?
S341 C341 H34C 109.5 . . ?
S341 C341 H34D 109.5 . . ?
H34E C341 H34C 109.5 . . ?
H34E C341 H34D 109.5 . . ?
H34C C341 H34D 109.5 . . ?
S341 C342 H34H 109.5 . . ?
S341 C342 H34G 109.5 . . ?
S341 C342 H34F 109.5 . . ?
H34H C342 H34G 109.5 . . ?
H34H C342 H34F 109.5 . . ?
H34G C342 H34F 109.5 . . ?
O351 S351 C351 93.6(8) . . ?
O351 S351 C352 110.4(8) . . ?
C352 S351 C351 99.3(8) . . ?
S351 C351 H35C 109.5 . . ?
S351 C351 H35A 109.5 . . ?
S351 C351 H35B 109.5 . . ?
H35C C351 H35A 109.5 . . ?
H35C C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
S351 C352 H35E 109.5 . . ?
S351 C352 H35D 109.5 . . ?
S351 C352 H35F 109.5 . . ?
H35E C352 H35D 109.5 . . ?
H35E C352 H35F 109.5 . . ?
H35D C352 H35F 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
O2 H2 0.8400 . ?
O2 C2 1.376(5) . ?
O4 H4 0.8400 . ?
O4 C4 1.380(5) . ?
O9 H9 0.8400 . ?
O9 C9 1.372(5) . ?
O11 H11 0.8400 . ?
O11 C11 1.371(5) . ?
O16 H16 0.8400 . ?
O16 C16 1.369(5) . ?
O18 H18 0.8400 . ?
O18 C18 1.373(5) . ?
O23 H23 0.8400 . ?
O23 C23 1.376(5) . ?
O25 H25 0.8400 . ?
O25 C25 1.369(5) . ?
O36 H36 0.8400 . ?
O36 C36 1.372(5) . ?
O38 H38 0.8400 . ?
O38 C38 1.362(5) . ?
O43 H43 0.8400 . ?
O43 C43 1.375(5) . ?
O45 H45 0.8400 . ?
O45 C45 1.370(5) . ?
O50 H50 0.8400 . ?
O50 C50 1.360(6) . ?
O52 H52 0.8400 . ?
O52 C52 1.375(6) . ?
O57 H57 0.8400 . ?
O57 C57 1.375(6) . ?
O59 H59 0.8400 . ?
O59 C59 1.375(6) . ?
O70 H70 0.8400 . ?
O70 C70 1.368(5) . ?
O72 H72 0.8400 . ?
O72 C72 1.378(5) . ?
O77 H77 0.8400 . ?
O77 C77 1.368(5) . ?
O79 H79 0.8400 . ?
O79 C79 1.372(5) . ?
O84 H84 0.8400 . ?
O84 C84 1.350(5) . ?
O86 H86 0.8400 . ?
O86 C86 1.386(5) . ?
O91 H91 0.8400 . ?
O91 C91 1.373(6) . ?
O93 H93 0.8400 . ?
O93 C93 1.396(5) . ?
C1 C2 1.391(5) . ?
C1 C6 1.386(6) . ?
C1 C28 1.542(5) . ?
C2 C3 1.378(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(6) . ?
C4 C5 1.391(6) . ?
C5 C6 1.394(6) . ?
C5 C7 1.511(6) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.536(6) . ?
C7 C29 1.524(6) . ?
C8 C9 1.404(5) . ?
C8 C13 1.400(5) . ?
C9 C10 1.383(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(6) . ?
C11 C12 1.399(5) . ?
C12 C13 1.386(6) . ?
C12 C14 1.517(5) . ?
C13 H13 0.9500 . ?
C14 H14 1.0000 . ?
C14 C15 1.529(6) . ?
C14 C102 1.523(5) . ?
C15 C16 1.395(6) . ?
C15 C20 1.407(6) . ?
C16 C17 1.384(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(6) . ?
C18 C19 1.407(6) . ?
C19 C20 1.364(6) . ?
C19 C21 1.538(6) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.517(5) . ?
C21 C99 1.534(5) . ?
C22 C23 1.402(5) . ?
C22 C27 1.390(5) . ?
C23 C24 1.374(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(6) . ?
C25 C26 1.398(6) . ?
C26 C27 1.398(5) . ?
C26 C28 1.523(5) . ?
C27 H27 0.9500 . ?
C28 H28 1.0000 . ?
C28 C32 1.528(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.519(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.521(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C62 1.518(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.533(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.538(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C41 1.520(5) . ?
C35 C36 1.413(6) . ?
C35 C40 1.397(6) . ?
C35 C62 1.513(6) . ?
C36 C37 1.356(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.404(6) . ?
C38 C39 1.390(6) . ?
C39 C40 1.409(6) . ?
C39 C41 1.524(6) . ?
C40 H40 0.9500 . ?
C41 H41 1.0000 . ?
C41 C42 1.533(5) . ?
C42 C43 1.400(6) . ?
C42 C47 1.387(6) . ?
C43 C44 1.368(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(6) . ?
C45 C46 1.393(6) . ?
C46 C47 1.407(5) . ?
C46 C48 1.514(6) . ?
C47 H47 0.9500 . ?
C48 H48 1.0000 . ?
C48 C49 1.532(6) . ?
C48 C63 1.544(5) . ?
C49 C50 1.402(6) . ?
C49 C54 1.387(6) . ?
C50 C51 1.373(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(8) . ?
C52 C53 1.402(7) . ?
C53 C54 1.378(6) . ?
C53 C55 1.512(7) . ?
C54 H54 0.9500 . ?
C55 H55 1.0000 . ?
C55 C56 1.524(6) . ?
C55 C66 1.522(6) . ?
C56 C57 1.410(6) . ?
C56 C61 1.389(6) . ?
C57 C58 1.381(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.401(7) . ?
C59 C60 1.390(6) . ?
C60 C61 1.392(6) . ?
C60 C62 1.524(6) . ?
C61 H61 0.9500 . ?
C62 H62 1.0000 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.525(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.519(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C75 1.532(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.544(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.513(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C96 1.519(6) . ?
C69 C70 1.395(5) . ?
C69 C74 1.379(6) . ?
C69 C75 1.551(6) . ?
C70 C71 1.397(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.372(6) . ?
C72 C73 1.402(5) . ?
C73 C74 1.397(6) . ?
C73 C96 1.518(6) . ?
C74 H74 0.9500 . ?
C75 H75 1.0000 . ?
C75 C76 1.522(6) . ?
C76 C77 1.412(5) . ?
C76 C81 1.376(5) . ?
C77 C78 1.392(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.387(6) . ?
C79 C80 1.397(5) . ?
C80 C81 1.391(6) . ?
C80 C82 1.534(5) . ?
C81 H81 0.9500 . ?
C82 H82 1.0000 . ?
C82 C83 1.527(6) . ?
C82 C97 1.534(5) . ?
C83 C84 1.397(6) . ?
C83 C88 1.388(6) . ?
C84 C85 1.390(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.391(7) . ?
C86 C87 1.395(6) . ?
C87 C88 1.375(6) . ?
C87 C89 1.536(6) . ?
C88 H88 0.9500 . ?
C89 H89 1.0000 . ?
C89 C90 1.505(6) . ?
C89 C100 1.530(6) . ?
C90 C91 1.400(6) . ?
C90 C95 1.399(6) . ?
C91 C92 1.394(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.351(7) . ?
C93 C94 1.385(6) . ?
C94 C95 1.378(6) . ?
C94 C96 1.545(6) . ?
C95 H95 0.9500 . ?
C96 H96 1.0000 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.520(5) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.532(5) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C100 C101 1.514(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.518(6) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
S201 O201 1.525(4) . ?
S201 C201 1.791(5) . ?
S201 C202 1.801(4) . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C202 H20A 0.9800 . ?
C202 H20B 0.9800 . ?
C202 H20C 0.9800 . ?
S211 O211 1.540(4) . ?
S211 C211 1.772(6) . ?
S211 C212 1.795(6) . ?
C211 H21C 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21A 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21F 0.9800 . ?
C212 H21E 0.9800 . ?
S221 O221 1.471(8) . ?
S221 C221 1.725(11) . ?
S221 C222 1.790(13) . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C221 H22D 0.9800 . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
S231 O231 1.443(7) . ?
S231 C231 1.854(9) . ?
S231 C232 1.746(8) . ?
C231 H23E 0.9800 . ?
C231 H23D 0.9800 . ?
C231 H23F 0.9800 . ?
C232 H23B 0.9800 . ?
C232 H23A 0.9800 . ?
C232 H23C 0.9800 . ?
S241 O241 1.51(2) . ?
S241 C241 1.718(17) . ?
S241 C242 1.957(18) . ?
C241 H24D 0.9800 . ?
C241 H24E 0.9800 . ?
C241 H24F 0.9800 . ?
C242 H24B 0.9800 . ?
C242 H24A 0.9800 . ?
C242 H24C 0.9800 . ?
S251 O251 1.581(8) . ?
S251 C251 1.950(10) . ?
S251 C252 1.890(13) . ?
C251 H25A 0.9800 . ?
C251 H25C 0.9800 . ?
C251 H25B 0.9800 . ?
C252 H25D 0.9800 . ?
C252 H25F 0.9800 . ?
C252 H25E 0.9800 . ?
S321 O321 1.654(15) . ?
S321 C321 1.907(16) . ?
S321 C322 1.903(16) . ?
C321 H32E 0.9800 . ?
C321 H32C 0.9800 . ?
C321 H32D 0.9800 . ?
C322 H32G 0.9800 . ?
C322 H32F 0.9800 . ?
C322 H32H 0.9800 . ?
S331 O331 1.552(13) . ?
S331 C331 1.806(11) . ?
S331 C332 1.876(14) . ?
C331 H33C 0.9800 . ?
C331 H33D 0.9800 . ?
C331 H33E 0.9800 . ?
C332 H33G 0.9800 . ?
C332 H33H 0.9800 . ?
C332 H33F 0.9800 . ?
S341 O341 1.625(17) . ?
S341 C341 1.858(14) . ?
S341 C342 1.861(13) . ?
C341 H34E 0.9800 . ?
C341 H34C 0.9800 . ?
C341 H34D 0.9800 . ?
C342 H34H 0.9800 . ?
C342 H34G 0.9800 . ?
C342 H34F 0.9800 . ?
S351 O351 1.488(11) . ?
S351 C351 1.891(12) . ?
S351 C352 1.756(11) . ?
C351 H35C 0.9800 . ?
C351 H35A 0.9800 . ?
C351 H35B 0.9800 . ?
C352 H35E 0.9800 . ?
C352 H35D 0.9800 . ?
C352 H35F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O25 0.84 1.86 2.688(5) 169.2 . yes
O4 H4 O221 0.84 1.81 2.603(7) 156.5 2_777 yes
O4 H4 O321 0.84 1.59 2.42(2) 174.3 2_777 yes
O9 H9 O4 0.84 2.15 2.778(5) 131.5 . yes
O11 H11 O201 0.84 1.82 2.655(4) 169.7 2_677 yes
O18 H18 O23 0.84 2.08 2.866(5) 155.4 . yes
O36 H36 O59 0.84 2.23 2.860(6) 132.0 . yes
O38 H38 O43 0.84 2.15 2.862(4) 142.6 . yes
O38 H38 O79 0.84 2.37 2.946(4) 126.5 2_666 yes
O50 H50 O45 0.84 1.95 2.746(6) 158.6 . yes
O57 H57 O52 0.84 1.87 2.697(6) 169.3 . yes
O70 H70 O77 0.84 1.90 2.722(5) 165.5 . yes
O72 H72 O241 0.84 1.88 2.683(17) 159.4 2_565 yes
O72 H72 O341 0.84 1.67 2.47(3) 160.3 2_565 yes
O84 H84 O211 0.84 1.93 2.732(5) 160.0 . yes
O86 H86 O231 0.84 1.66 2.469(7) 161.3 1_455 yes
O86 H86 O331 0.84 1.83 2.599(14) 150.7 1_455 yes
O91 H91 O86 0.84 1.88 2.709(6) 167.3 . yes
O93 H93 O72 0.84 1.94 2.747(5) 161.0 . yes
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
O2 C2 C3 C4 178.2(4) . . . . ?
O4 C4 C5 C6 -179.9(4) . . . . ?
O4 C4 C5 C7 -2.0(6) . . . . ?
O9 C9 C10 C11 179.2(4) . . . . ?
O11 C11 C12 C13 -179.4(4) . . . . ?
O11 C11 C12 C14 2.1(6) . . . . ?
O16 C16 C17 C18 175.9(4) . . . . ?
O18 C18 C19 C20 -177.0(4) . . . . ?
O18 C18 C19 C21 5.3(6) . . . . ?
O23 C23 C24 C25 -179.4(4) . . . . ?
O25 C25 C26 C27 178.8(3) . . . . ?
O25 C25 C26 C28 -2.2(6) . . . . ?
O36 C36 C37 C38 175.2(4) . . . . ?
O38 C38 C39 C40 177.6(4) . . . . ?
O38 C38 C39 C41 -1.6(6) . . . . ?
O43 C43 C44 C45 -178.2(4) . . . . ?
O45 C45 C46 C47 178.5(4) . . . . ?
O45 C45 C46 C48 -4.4(6) . . . . ?
O50 C50 C51 C52 176.9(6) . . . . ?
O52 C52 C53 C54 -176.7(5) . . . . ?
O52 C52 C53 C55 -1.4(8) . . . . ?
O57 C57 C58 C59 179.4(5) . . . . ?
O59 C59 C60 C61 -179.0(4) . . . . ?
O59 C59 C60 C62 -0.9(7) . . . . ?
O70 C70 C71 C72 -179.7(4) . . . . ?
O72 C72 C73 C74 179.3(4) . . . . ?
O72 C72 C73 C96 1.1(6) . . . . ?
O77 C77 C78 C79 179.6(4) . . . . ?
O79 C79 C80 C81 178.8(4) . . . . ?
O79 C79 C80 C82 -2.5(6) . . . . ?
O84 C84 C85 C86 -178.5(4) . . . . ?
O86 C86 C87 C88 -177.7(4) . . . . ?
O86 C86 C87 C89 -0.3(6) . . . . ?
O91 C91 C92 C93 -179.0(5) . . . . ?
O93 C93 C94 C95 179.7(4) . . . . ?
O93 C93 C94 C96 -2.6(7) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
C1 C28 C32 C33 64.2(4) . . . . ?
C2 C1 C6 C5 4.0(6) . . . . ?
C2 C1 C28 C26 99.5(4) . . . . ?
C2 C1 C28 C32 -134.1(4) . . . . ?
C2 C3 C4 O4 -178.3(4) . . . . ?
C2 C3 C4 C5 4.2(7) . . . . ?
C3 C4 C5 C6 -2.4(6) . . . . ?
C3 C4 C5 C7 175.5(4) . . . . ?
C4 C5 C6 C1 -1.8(6) . . . . ?
C4 C5 C7 C8 -100.7(4) . . . . ?
C4 C5 C7 C29 131.3(4) . . . . ?
C5 C7 C8 C9 77.6(5) . . . . ?
C5 C7 C8 C13 -101.7(4) . . . . ?
C5 C7 C29 C30 -63.6(5) . . . . ?
C6 C1 C2 O2 177.9(4) . . . . ?
C6 C1 C2 C3 -2.1(6) . . . . ?
C6 C1 C28 C26 -79.3(4) . . . . ?
C6 C1 C28 C32 47.2(5) . . . . ?
C6 C5 C7 C8 77.1(5) . . . . ?
C6 C5 C7 C29 -50.9(5) . . . . ?
C7 C5 C6 C1 -179.7(4) . . . . ?
C7 C8 C9 O9 3.0(6) . . . . ?
C7 C8 C9 C10 -177.5(4) . . . . ?
C7 C8 C13 C12 176.9(4) . . . . ?
C7 C29 C30 C31 179.8(4) . . . . ?
C8 C7 C29 C30 170.1(4) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C9 C8 C13 C12 -2.5(6) . . . . ?
C9 C10 C11 O11 178.9(4) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C10 C11 C12 C14 -178.3(4) . . . . ?
C11 C12 C13 C8 1.5(6) . . . . ?
C11 C12 C14 C15 -77.3(5) . . . . ?
C11 C12 C14 C102 155.5(4) . . . . ?
C12 C14 C15 C16 113.9(4) . . . . ?
C12 C14 C15 C20 -69.2(4) . . . . ?
C12 C14 C102 C101 -169.6(4) . . . . ?
C13 C8 C9 O9 -177.6(4) . . . . ?
C13 C8 C9 C10 1.8(6) . . . . ?
C13 C12 C14 C15 104.3(4) . . . . ?
C13 C12 C14 C102 -22.8(5) . . . . ?
C14 C12 C13 C8 179.9(4) . . . . ?
C14 C15 C16 O16 2.0(6) . . . . ?
C14 C15 C16 C17 -178.5(4) . . . . ?
C14 C15 C20 C19 -177.3(3) . . . . ?
C15 C14 C102 C101 63.4(5) . . . . ?
C15 C16 C17 C18 -3.6(7) . . . . ?
C16 C15 C20 C19 -0.2(6) . . . . ?
C16 C17 C18 O18 -179.2(4) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C17 C18 C19 C20 5.5(6) . . . . ?
C17 C18 C19 C21 -172.2(4) . . . . ?
C18 C19 C20 C15 -4.7(6) . . . . ?
C18 C19 C21 C22 -109.1(4) . . . . ?
C18 C19 C21 C99 122.5(4) . . . . ?
C19 C21 C22 C23 77.9(4) . . . . ?
C19 C21 C22 C27 -101.4(4) . . . . ?
C19 C21 C99 C98 -61.3(4) . . . . ?
C20 C15 C16 O16 -175.0(4) . . . . ?
C20 C15 C16 C17 4.4(6) . . . . ?
C20 C19 C21 C22 73.3(4) . . . . ?
C20 C19 C21 C99 -55.1(5) . . . . ?
C21 C19 C20 C15 173.0(3) . . . . ?
C21 C22 C23 O23 0.0(5) . . . . ?
C21 C22 C23 C24 179.2(4) . . . . ?
C21 C22 C27 C26 179.4(4) . . . . ?
C22 C21 C99 C98 171.8(3) . . . . ?
C22 C23 C24 C25 1.4(6) . . . . ?
C23 C22 C27 C26 0.0(6) . . . . ?
C23 C24 C25 O25 179.9(4) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C24 C25 C26 C28 177.7(4) . . . . ?
C25 C26 C27 C22 1.3(6) . . . . ?
C25 C26 C28 C1 -79.9(5) . . . . ?
C25 C26 C28 C32 153.8(4) . . . . ?
C26 C28 C32 C33 -171.2(3) . . . . ?
C27 C22 C23 O23 179.4(3) . . . . ?
C27 C22 C23 C24 -1.4(6) . . . . ?
C27 C26 C28 C1 99.0(4) . . . . ?
C27 C26 C28 C32 -27.2(5) . . . . ?
C28 C1 C2 O2 -0.9(6) . . . . ?
C28 C1 C2 C3 179.1(4) . . . . ?
C28 C1 C6 C5 -177.2(4) . . . . ?
C28 C26 C27 C22 -177.7(4) . . . . ?
C28 C32 C33 C34 177.9(3) . . . . ?
C29 C7 C8 C9 -154.2(4) . . . . ?
C29 C7 C8 C13 26.5(6) . . . . ?
C29 C30 C31 C62 179.5(4) . . . . ?
C30 C31 C62 C35 62.9(5) . . . . ?
C30 C31 C62 C60 -168.3(4) . . . . ?
C32 C33 C34 C41 -176.4(3) . . . . ?
C33 C34 C41 C39 -62.1(4) . . . . ?
C33 C34 C41 C42 170.9(3) . . . . ?
C34 C41 C42 C43 -157.0(4) . . . . ?
C34 C41 C42 C47 25.0(6) . . . . ?
C35 C36 C37 C38 -3.5(7) . . . . ?
C36 C35 C40 C39 2.2(6) . . . . ?
C36 C35 C62 C31 -125.5(4) . . . . ?
C36 C35 C62 C60 104.4(5) . . . . ?
C36 C37 C38 O38 -175.1(4) . . . . ?
C36 C37 C38 C39 3.7(7) . . . . ?
C37 C38 C39 C40 -1.0(6) . . . . ?
C37 C38 C39 C41 179.8(4) . . . . ?
C38 C39 C40 C35 -2.0(6) . . . . ?
C38 C39 C41 C34 125.8(4) . . . . ?
C38 C39 C41 C42 -106.1(4) . . . . ?
C39 C41 C42 C43 75.4(5) . . . . ?
C39 C41 C42 C47 -102.5(4) . . . . ?
C40 C35 C36 O36 -178.0(4) . . . . ?
C40 C35 C36 C37 0.6(6) . . . . ?
C40 C35 C62 C31 53.4(5) . . . . ?
C40 C35 C62 C60 -76.6(5) . . . . ?
C40 C39 C41 C34 -53.4(5) . . . . ?
C40 C39 C41 C42 74.7(5) . . . . ?
C41 C39 C40 C35 177.3(4) . . . . ?
C41 C42 C43 O43 0.0(6) . . . . ?
C41 C42 C43 C44 -178.9(4) . . . . ?
C41 C42 C47 C46 178.4(4) . . . . ?
C42 C43 C44 C45 0.7(6) . . . . ?
C43 C42 C47 C46 0.4(6) . . . . ?
C43 C44 C45 O45 -178.9(4) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C44 C45 C46 C47 -0.2(6) . . . . ?
C44 C45 C46 C48 176.9(4) . . . . ?
C45 C46 C47 C42 0.1(6) . . . . ?
C45 C46 C48 C49 -76.7(5) . . . . ?
C45 C46 C48 C63 156.6(4) . . . . ?
C46 C48 C49 C50 101.1(5) . . . . ?
C46 C48 C49 C54 -77.5(5) . . . . ?
C46 C48 C63 C64 -171.1(3) . . . . ?
C47 C42 C43 O43 178.1(4) . . . . ?
C47 C42 C43 C44 -0.8(6) . . . . ?
C47 C46 C48 C49 100.2(4) . . . . ?
C47 C46 C48 C63 -26.6(5) . . . . ?
C48 C46 C47 C42 -176.9(4) . . . . ?
C48 C49 C50 O50 3.4(7) . . . . ?
C48 C49 C50 C51 -175.6(5) . . . . ?
C48 C49 C54 C53 180.0(4) . . . . ?
C48 C63 C64 C65 177.9(3) . . . . ?
C49 C48 C63 C64 63.0(4) . . . . ?
C49 C50 C51 C52 -4.0(10) . . . . ?
C50 C49 C54 C53 1.3(7) . . . . ?
C50 C51 C52 O52 -179.2(6) . . . . ?
C50 C51 C52 C53 0.8(10) . . . . ?
C51 C52 C53 C54 3.3(8) . . . . ?
C51 C52 C53 C55 178.6(6) . . . . ?
C52 C53 C54 C49 -4.4(7) . . . . ?
C52 C53 C55 C56 -97.5(5) . . . . ?
C52 C53 C55 C66 133.9(5) . . . . ?
C53 C55 C56 C57 81.4(5) . . . . ?
C53 C55 C56 C61 -97.3(5) . . . . ?
C53 C55 C66 C67 -61.8(5) . . . . ?
C54 C49 C50 O50 -178.0(5) . . . . ?
C54 C49 C50 C51 3.0(8) . . . . ?
C54 C53 C55 C56 77.5(5) . . . . ?
C54 C53 C55 C66 -51.0(6) . . . . ?
C55 C53 C54 C49 -179.7(4) . . . . ?
C55 C56 C57 O57 2.8(7) . . . . ?
C55 C56 C57 C58 179.2(5) . . . . ?
C55 C56 C61 C60 179.6(4) . . . . ?
C55 C66 C67 C68 -179.8(4) . . . . ?
C56 C55 C66 C67 169.8(4) . . . . ?
C56 C57 C58 C59 2.8(8) . . . . ?
C57 C56 C61 C60 0.8(7) . . . . ?
C57 C58 C59 O59 177.8(5) . . . . ?
C57 C58 C59 C60 -2.3(8) . . . . ?
C58 C59 C60 C61 1.1(7) . . . . ?
C58 C59 C60 C62 179.3(5) . . . . ?
C59 C60 C61 C56 -0.4(7) . . . . ?
C59 C60 C62 C31 151.0(4) . . . . ?
C59 C60 C62 C35 -79.4(5) . . . . ?
C61 C56 C57 O57 -178.4(5) . . . . ?
C61 C56 C57 C58 -2.0(7) . . . . ?
C61 C60 C62 C31 -31.0(6) . . . . ?
C61 C60 C62 C35 98.6(5) . . . . ?
C62 C35 C36 O36 1.0(7) . . . . ?
C62 C35 C36 C37 179.6(4) . . . . ?
C62 C35 C40 C39 -176.9(4) . . . . ?
C62 C60 C61 C56 -178.5(4) . . . . ?
C63 C48 C49 C50 -130.8(4) . . . . ?
C63 C48 C49 C54 50.6(5) . . . . ?
C63 C64 C65 C75 -177.9(3) . . . . ?
C64 C65 C75 C69 -63.6(5) . . . . ?
C64 C65 C75 C76 169.1(3) . . . . ?
C65 C75 C76 C77 -152.4(4) . . . . ?
C65 C75 C76 C81 29.6(5) . . . . ?
C66 C55 C56 C57 -150.1(4) . . . . ?
C66 C55 C56 C61 31.2(6) . . . . ?
C66 C67 C68 C96 177.8(4) . . . . ?
C67 C68 C96 C73 64.2(5) . . . . ?
C67 C68 C96 C94 -169.9(4) . . . . ?
C69 C70 C71 C72 2.0(7) . . . . ?
C69 C75 C76 C77 80.0(5) . . . . ?
C69 C75 C76 C81 -98.0(4) . . . . ?
C70 C69 C74 C73 -1.2(6) . . . . ?
C70 C69 C75 C65 132.1(4) . . . . ?
C70 C69 C75 C76 -100.1(4) . . . . ?
C70 C71 C72 O72 179.1(4) . . . . ?
C70 C71 C72 C73 -1.9(7) . . . . ?
C71 C72 C73 C74 0.2(6) . . . . ?
C71 C72 C73 C96 -178.0(4) . . . . ?
C72 C73 C74 C69 1.3(6) . . . . ?
C72 C73 C96 C68 -133.1(4) . . . . ?
C72 C73 C96 C94 99.6(5) . . . . ?
C74 C69 C70 O70 -178.7(4) . . . . ?
C74 C69 C70 C71 -0.5(6) . . . . ?
C74 C69 C75 C65 -47.9(5) . . . . ?
C74 C69 C75 C76 80.0(5) . . . . ?
C74 C73 C96 C68 48.8(6) . . . . ?
C74 C73 C96 C94 -78.5(5) . . . . ?
C75 C69 C70 O70 1.3(7) . . . . ?
C75 C69 C70 C71 179.6(4) . . . . ?
C75 C69 C74 C73 178.8(4) . . . . ?
C75 C76 C77 O77 1.4(6) . . . . ?
C75 C76 C77 C78 179.8(4) . . . . ?
C75 C76 C81 C80 -179.8(4) . . . . ?
C76 C77 C78 C79 1.1(6) . . . . ?
C77 C76 C81 C80 2.1(6) . . . . ?
C77 C78 C79 O79 -178.9(4) . . . . ?
C77 C78 C79 C80 -0.1(6) . . . . ?
C78 C79 C80 C81 0.1(6) . . . . ?
C78 C79 C80 C82 178.8(4) . . . . ?
C79 C80 C81 C76 -1.2(6) . . . . ?
C79 C80 C82 C83 -82.6(4) . . . . ?
C79 C80 C82 C97 151.5(4) . . . . ?
C80 C82 C83 C84 102.8(4) . . . . ?
C80 C82 C83 C88 -77.7(4) . . . . ?
C80 C82 C97 C98 -170.9(3) . . . . ?
C81 C76 C77 O77 179.5(4) . . . . ?
C81 C76 C77 C78 -2.1(6) . . . . ?
C81 C80 C82 C83 96.0(4) . . . . ?
C81 C80 C82 C97 -29.9(5) . . . . ?
C82 C80 C81 C76 -179.8(4) . . . . ?
C82 C83 C84 O84 -2.3(6) . . . . ?
C82 C83 C84 C85 179.9(4) . . . . ?
C82 C83 C88 C87 -177.9(4) . . . . ?
C82 C97 C98 C99 176.8(3) . . . . ?
C83 C82 C97 C98 64.3(4) . . . . ?
C83 C84 C85 C86 -0.7(7) . . . . ?
C84 C83 C88 C87 1.6(6) . . . . ?
C84 C85 C86 O86 179.6(4) . . . . ?
C84 C85 C86 C87 -0.9(8) . . . . ?
C85 C86 C87 C88 2.7(7) . . . . ?
C85 C86 C87 C89 -179.9(4) . . . . ?
C86 C87 C88 C83 -3.1(6) . . . . ?
C86 C87 C89 C90 -100.4(5) . . . . ?
C86 C87 C89 C100 130.6(4) . . . . ?
C87 C89 C90 C91 80.6(5) . . . . ?
C87 C89 C90 C95 -97.5(5) . . . . ?
C87 C89 C100 C101 -64.4(5) . . . . ?
C88 C83 C84 O84 178.2(4) . . . . ?
C88 C83 C84 C85 0.3(6) . . . . ?
C88 C87 C89 C90 77.0(5) . . . . ?
C88 C87 C89 C100 -52.0(5) . . . . ?
C89 C87 C88 C83 179.5(4) . . . . ?
C89 C90 C91 O91 0.9(7) . . . . ?
C89 C90 C91 C92 -179.5(4) . . . . ?
C89 C90 C95 C94 179.5(4) . . . . ?
C89 C100 C101 C102 179.9(4) . . . . ?
C90 C89 C100 C101 167.8(4) . . . . ?
C90 C91 C92 C93 1.4(8) . . . . ?
C91 C90 C95 C94 1.3(6) . . . . ?
C91 C92 C93 O93 -179.9(5) . . . . ?
C91 C92 C93 C94 -1.5(8) . . . . ?
C92 C93 C94 C95 1.5(7) . . . . ?
C92 C93 C94 C96 179.2(5) . . . . ?
C93 C94 C95 C90 -1.4(6) . . . . ?
C93 C94 C96 C68 152.6(4) . . . . ?
C93 C94 C96 C73 -79.5(5) . . . . ?
C95 C90 C91 O91 179.1(4) . . . . ?
C95 C90 C91 C92 -1.3(7) . . . . ?
C95 C94 C96 C68 -29.8(6) . . . . ?
C95 C94 C96 C73 98.1(4) . . . . ?
C96 C73 C74 C69 179.6(4) . . . . ?
C96 C94 C95 C90 -179.1(4) . . . . ?
C97 C82 C83 C84 -130.0(4) . . . . ?
C97 C82 C83 C88 49.5(5) . . . . ?
C97 C98 C99 C21 -176.1(3) . . . . ?
C99 C21 C22 C23 -155.4(4) . . . . ?
C99 C21 C22 C27 25.3(5) . . . . ?
C100 C89 C90 C91 -152.2(4) . . . . ?
C100 C89 C90 C95 29.7(6) . . . . ?
C100 C101 C102 C14 179.4(4) . . . . ?
C102 C14 C15 C16 -117.5(4) . . . . ?
C102 C14 C15 C20 59.4(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.243 -0.199 -0.640 2937.3 903.0 '21 C2H6SO'
