#------------------------------------------------------------------------------
#$Date: 2025-11-29 23:11:12 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303948 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/08/7160837.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_7160837
loop_
_publ_author_name
'Fanai-Danesh, Shamim'
'Moseley, Daniel F.'
'Foote, Kevin M.'
'Jones, Kieran D.'
'Argent, Stephen P.'
'Lam, Hon Wai'
_publ_section_title
;
 Synthesis of S-allylic sulfinamides by the catalytic nucleophilic
 allylation of N-sulfinylamines.
;
_journal_issue                   46
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              10502
_journal_page_last               10507
_journal_paper_doi               10.1039/d5ob01562f
_journal_volume                  23
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H23 N O S'
_chemical_formula_sum            'C23 H23 N O S'
_chemical_formula_weight         361.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-09-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-23 deposited with the CCDC.	2025-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   14.21800(10)
_cell_length_b                   18.75080(10)
_cell_length_c                   28.9297(2)
_cell_measurement_reflns_used    47268
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.4770
_cell_measurement_theta_min      3.8260
_cell_volume                     7712.63(9)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.2349
_diffrn_detector_type            'Agilent Diffraction Atlas S2 detector'
_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    -83.00  -6.00   1.00    5.00    --  -41.70 125.00 120.00   77
  2  ω   -116.00 -17.00   1.00    5.00    --  -41.70 -38.00 150.00   99
  3  ω   -111.00 -18.00   1.00    5.00    --  -41.70 -38.00 -30.00   93
  4  ω    -98.00  -6.00   1.00    5.00    --  -41.70 125.00 -90.00   92
  5  ω    -20.00  29.00   1.00    5.00    --  -41.70  38.00 -90.00   49
  6  ω   -103.00 -44.00   1.00    5.00    --  -41.70 -57.00  90.00   59
  7  ω   -111.00 -14.00   1.00    5.00    --  -41.70 -57.00 -90.00   97
  8  ω    -41.00 -14.00   1.00    5.00    --  -41.70 -57.00  90.00   27
  9  ω    -39.00  31.00   1.00    5.00    --  -41.70  57.00  60.00   70
 10  ω      8.00  33.00   1.00    5.00    --   41.70  84.00 -77.39   25
 11  ω     12.00  42.00   1.00    5.00    --   41.70  82.00  20.77   30
 12  ω     11.00  40.00   1.00    5.00    --   41.70  82.00 144.50   29
 13  ω     10.00  40.00   1.00    5.00    --   41.70  80.00  98.92   30
 14  ω      8.00  34.00   1.00    5.00    --   41.70  81.00 -44.81   26
 15  ω     10.00  39.00   1.00    5.00    --   41.70  79.00-134.47   29
 16  ω     73.00  99.00   1.00   20.00    --  104.05  69.00  69.74   26
 17  ω    121.00 176.00   1.00   20.00    --  104.05  68.00  -5.76   55
 18  ω     74.00 100.00   1.00   20.00    --  104.05  67.00-107.94   26
 19  ω     74.00 110.00   1.00   20.00    --  104.05  68.00  -5.76   36
 20  ω     76.00 107.00   1.00   20.00    --  104.05  55.00  25.46   31
 21  ω     75.00 102.00   1.00   20.00    --  104.05  60.00 131.23   27
 22  ω     73.00  99.00   1.00   20.00    --  104.05  71.00 169.38   26
 23  ω     73.00  99.00   1.00   20.00    --  104.05  70.00 -19.27   26
 24  ω    151.00 178.00   1.00   20.00    --  104.05  70.00 -19.27   27
 25  ω     73.00 100.00   1.00   20.00    --  104.05  71.00 -53.46   27
 26  ω    119.00 178.00   1.00   20.00    --  104.05  71.00 -53.46   59
 27  ω     73.00  99.00   1.00   20.00    --  104.05  71.00 160.33   26
 28  ω    143.00 178.00   1.00   20.00    --  104.05  71.00 160.33   35
 29  ω     75.00 176.00   1.00   20.00    --  104.05  62.00 -76.10  101
 30  ω     33.00 120.00   1.00   20.00    --  104.05-135.00  33.01   87
 31  ω     74.00 103.00   1.00   20.00    --  104.05  66.00  93.35   29
 32  ω     74.00 100.00   1.00   20.00    --  104.05  64.00 -52.46   26
 33  ω     75.00 104.00   1.00   20.00    --  104.05  60.00 -18.81   29
 34  ω     72.00  98.00   1.00   20.00    --  104.05  74.00 176.38   26
 35  ω    112.00 177.00   1.00   20.00    --  104.05  74.00-155.92   65
 36  ω     74.00 100.00   1.00   20.00    --  104.05  68.00 130.14   26
 37  ω     72.00 162.00   1.00   20.00    --  104.05  74.00  95.73   90
 38  ω     37.00 103.00   1.00   20.00    --  104.05 -94.00  60.00   66
 39  ω     33.00  93.00   1.00   20.00    --  104.05 -61.00-120.00   60
 40  ω     75.00 174.00   1.00   20.00    --  104.05  61.00 150.00   99
 41  ω     75.00 110.00   1.00   20.00    --  104.05  61.00  30.00   35
 42  ω     75.00 101.00   1.00   20.00    --  104.05  61.00 -30.00   26
 43  ω    129.00 176.00   1.00   20.00    --  104.05  61.00 -30.00   47
 44  ω     72.00  98.00   1.00   20.00    --  104.05  74.00-155.92   26
 45  ω     76.00 146.00   1.00   20.00    --  104.05  61.00 -90.00   70
 46  ω     21.00  64.00   1.00   20.00    --  104.05 -94.00 120.00   43
 47  ω     82.00 107.00   1.00   20.00    --  104.05 -94.00 120.00   25
 48  ω     75.00 101.00   1.00   20.00    --  104.05  61.00-120.00   26
 49  ω     75.00 101.00   1.00   20.00    --  104.05  61.00 -60.00   26
 50  ω     75.00 101.00   1.00   20.00    --  104.05  61.00  90.00   26
 51  ω     51.00 112.00   1.00   20.00    --  104.05-125.00 -60.00   61
 52  ω     35.00 127.00   1.00   20.00    --  104.05 -77.00 120.00   92
 53  ω     74.00 119.00   1.00   20.00    --  104.05  65.00-153.01   45
 54  ω     74.00 100.00   1.00   20.00    --  104.05  67.00-115.25   26
 55  ω     59.00 107.00   1.00   20.00    --  104.05 -94.00   0.00   48
 56  ω     73.00 159.00   1.00   20.00    --  104.05  71.00  37.93   86
 57  ω     76.00 101.00   1.00   20.00    --  104.05  58.00-154.19   25
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Atlas S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0169329000
_diffrn_orient_matrix_UB_12      -0.0807795000
_diffrn_orient_matrix_UB_13      0.0051189000
_diffrn_orient_matrix_UB_21      0.1058283000
_diffrn_orient_matrix_UB_22      0.0114532000
_diffrn_orient_matrix_UB_23      -0.0087119000
_diffrn_orient_matrix_UB_31      0.0160214000
_diffrn_orient_matrix_UB_32      0.0098566000
_diffrn_orient_matrix_UB_33      0.0522646000
_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  0.0417
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            119563
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.464
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH, CDCl3'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 6014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         14109
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0311
_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)+(0.0515P)²+1.7798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0841
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                13687
_reflns_number_total             14109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob01562f2.cif
_cod_data_source_block           sfhwla
_cod_depositor_comments          'Adding full bibliography for 7160837.cif.'
_cod_database_code               7160837
_nottingham_internal_coll_name   SFHWLA
_nottingham_internal_coll_number 19890
_nottingham_internal_coll_client SFD/HWL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '20.00, 5.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pczkj1
_nottingham_internal_coll_date   17/09/2024
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVB, PL13110001'
_nottingham_internal_process_date 18/09/2024
_nottingham_internal_process_user pczspa
_nottingham_internal_solution_date 24/09/2024
_nottingham_internal_solution_user pczkj1
_nottingham_internal_refinement_date 24/09/2024
_nottingham_internal_refinement_user pczkj1
_nottingham_internal_validation_date pczspa
_nottingham_internal_validation_user 25/09/2024
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C23SONH23
_chemical_oxdiff_usercomment
'SFHWLA #19890 GVB-2041 SF/HWL fomblin oil on micromount'
_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   0.926
_shelx_estimated_absorpt_t_min   0.678
_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. Restrained distances
 N1A-H1A
 0.88 with sigma of 0.02
 N1B-H1B
 0.88 with sigma of 0.02
 N1C-H1C
 0.88 with sigma of 0.02
 N1D-H1D
 0.88 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C4A(H4A), C4B(H4B), C4C(H4C), C4D(H4D)
3.b Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A),
 C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A), C22A(H22A),
 C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C6B(H6B), C10B(H10B),
 C11B(H11B), C12B(H12B), C13B(H13B), C14B(H14B), C16B(H16B), C17B(H17B),
 C18B(H18B), C19B(H19B), C20B(H20B), C22B(H22B), C23B(H23B), C24B(H24B),
 C25B(H25B), C26B(H26B), C6C(H6C), C10C(H10C), C11C(H11C), C12C(H12C),
 C13C(H13C), C14C(H14C), C16C(H16C), C17C(H17C), C18C(H18C), C19C(H19C),
 C20C(H20C), C22C(H22C), C23C(H23C), C24C(H24C), C25C(H25C), C26C(H26C),
 C6D(H6D), C10D(H10D), C11D(H11D), C12D(H12D), C13D(H13D), C14D(H14D),
 C16D(H16D), C17D(H17D), C18D(H18D), C19D(H19D), C20D(H20D), C22D(H22D),
 C23D(H23D), C24D(H24D), C25D(H25D), C26D(H26D)
3.c X=CH2 refined with riding coordinates:
 C7A(H7Aa,H7Ab), C7B(H7Ba,H7Bb), C7C(H7Ca,H7Cb), C7D(H7Da,H7Db)
3.d Idealised Me refined as rotating group:
 C5A(H5Aa,H5Ab,H5Ac), C5B(H5Ba,H5Bb,H5Bc), C5C(H5Ca,H5Cb,H5Cc), C5D(H5Da,H5Db,
 H5Dc)
;
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.708
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C4A C 0.9350(2) 0.58696(16) 0.66072(10) 0.0364(6) Uani 1 1 d . . . . .
H4A H 0.957359 0.589535 0.693462 0.044 Uiso 1 1 calc R U . . .
C5A C 0.8410(2) 0.5495(2) 0.66055(11) 0.0469(8) Uani 1 1 d . . . . .
H5AA H 0.818085 0.545465 0.628713 0.070 Uiso 1 1 calc R U . . .
H5AB H 0.795888 0.576945 0.678960 0.070 Uiso 1 1 calc R U . . .
H5AC H 0.848060 0.501728 0.673873 0.070 Uiso 1 1 calc R U . . .
C6A C 0.9321(3) 0.66114(18) 0.64207(13) 0.0551(9) Uani 1 1 d . . . . .
H6A H 0.885130 0.671008 0.619585 0.066 Uiso 1 1 calc R U . . .
C7A C 0.9855(4) 0.7121(2) 0.65313(16) 0.0706(11) Uani 1 1 d . . . . .
H7AA H 1.033605 0.704983 0.675458 0.085 Uiso 1 1 calc R U . . .
H7AB H 0.977681 0.757509 0.639118 0.085 Uiso 1 1 calc R U . . .
C8A C 1.01250(16) 0.53031(13) 0.53185(8) 0.0226(5) Uani 1 1 d . . . . .
C9A C 1.10960(17) 0.56628(13) 0.53170(8) 0.0240(5) Uani 1 1 d . . . . .
C10A C 1.18700(18) 0.53709(15) 0.50922(9) 0.0301(5) Uani 1 1 d . . . . .
H10A H 1.183348 0.490281 0.496779 0.036 Uiso 1 1 calc R U . . .
C11A C 1.27010(19) 0.57623(16) 0.50485(10) 0.0364(6) Uani 1 1 d . . . . .
H11A H 1.322382 0.555879 0.489225 0.044 Uiso 1 1 calc R U . . .
C12A C 1.27721(19) 0.64413(16) 0.52296(10) 0.0348(6) Uani 1 1 d . . . . .
H12A H 1.334127 0.670323 0.520199 0.042 Uiso 1 1 calc R U . . .
C13A C 1.20002(19) 0.67355(15) 0.54524(10) 0.0325(6) Uani 1 1 d . . . . .
H13A H 1.204154 0.720218 0.557871 0.039 Uiso 1 1 calc R U . . .
C14A C 1.11740(18) 0.63562(14) 0.54921(9) 0.0276(5) Uani 1 1 d . . . . .
H14A H 1.064844 0.656890 0.564073 0.033 Uiso 1 1 calc R U . . .
C15A C 0.95574(16) 0.57296(13) 0.49531(8) 0.0235(5) Uani 1 1 d . . . . .
C16A C 0.98938(18) 0.57525(14) 0.45019(9) 0.0296(5) Uani 1 1 d . . . . .
H16A H 1.043585 0.548341 0.442158 0.035 Uiso 1 1 calc R U . . .
C17A C 0.9449(2) 0.61638(16) 0.41659(10) 0.0354(6) Uani 1 1 d . . . . .
H17A H 0.968594 0.617370 0.385900 0.042 Uiso 1 1 calc R U . . .
C18A C 0.8654(2) 0.65609(15) 0.42816(10) 0.0366(6) Uani 1 1 d . . . . .
H18A H 0.834904 0.684679 0.405549 0.044 Uiso 1 1 calc R U . . .
C19A C 0.83140(19) 0.65341(14) 0.47282(10) 0.0340(6) Uani 1 1 d . . . . .
H19A H 0.776914 0.680010 0.480828 0.041 Uiso 1 1 calc R U . . .
C20A C 0.87593(18) 0.61228(13) 0.50618(9) 0.0278(5) Uani 1 1 d . . . . .
H20A H 0.851589 0.611010 0.536754 0.033 Uiso 1 1 calc R U . . .
C21A C 1.01408(17) 0.44969(13) 0.52096(8) 0.0235(5) Uani 1 1 d . . . . .
C22A C 0.94748(17) 0.41903(14) 0.49179(8) 0.0260(5) Uani 1 1 d . . . . .
H22A H 0.903738 0.448679 0.476081 0.031 Uiso 1 1 calc R U . . .
C23A C 0.9442(2) 0.34548(15) 0.48536(10) 0.0322(6) Uani 1 1 d . . . . .
H23A H 0.898573 0.325321 0.465212 0.039 Uiso 1 1 calc R U . . .
C24A C 1.0070(2) 0.30178(14) 0.50822(10) 0.0345(6) Uani 1 1 d . . . . .
H24A H 1.004818 0.251624 0.503707 0.041 Uiso 1 1 calc R U . . .
C25A C 1.0734(2) 0.33110(14) 0.53776(10) 0.0344(6) Uani 1 1 d . . . . .
H25A H 1.116757 0.301097 0.553428 0.041 Uiso 1 1 calc R U . . .
C26A C 1.07629(18) 0.40479(14) 0.54443(9) 0.0290(5) Uani 1 1 d . . . . .
H26A H 1.121042 0.424632 0.565146 0.035 Uiso 1 1 calc R U . . .
N1A N 0.96609(14) 0.54044(11) 0.57735(7) 0.0228(4) Uani 1 1 d D . . . .
H1A H 0.9133(17) 0.5167(15) 0.5797(10) 0.027 Uiso 1 1 d D U . . .
O3A O 1.02655(14) 0.46518(9) 0.64838(6) 0.0317(4) Uani 1 1 d . . . . .
S2A S 1.02427(4) 0.53793(3) 0.62702(2) 0.02548(13) Uani 1 1 d . . . . .
C4B C 0.7171(2) 0.36663(14) 0.59898(9) 0.0311(6) Uani 1 1 d . . . . .
H4B H 0.683257 0.395432 0.622851 0.037 Uiso 1 1 calc R U . . .
C5B C 0.6592(3) 0.30037(17) 0.58870(12) 0.0519(9) Uani 1 1 d . . . . .
H5BA H 0.592958 0.313708 0.585005 0.078 Uiso 1 1 calc R U . . .
H5BB H 0.665311 0.266512 0.614328 0.078 Uiso 1 1 calc R U . . .
H5BC H 0.681918 0.278180 0.560140 0.078 Uiso 1 1 calc R U . . .
C6B C 0.8157(3) 0.35367(19) 0.61557(11) 0.0472(8) Uani 1 1 d . . . . .
H6B H 0.850146 0.394629 0.624937 0.057 Uiso 1 1 calc R U . . .
C7B C 0.8583(4) 0.2948(3) 0.61854(17) 0.0875(16) Uani 1 1 d . . . . .
H7BA H 0.827450 0.251946 0.609667 0.105 Uiso 1 1 calc R U . . .
H7BB H 0.921133 0.293239 0.629639 0.105 Uiso 1 1 calc R U . . .
C8B C 0.57549(17) 0.46733(13) 0.49759(8) 0.0243(5) Uani 1 1 d . . . . .
C9B C 0.56384(18) 0.54930(14) 0.50077(9) 0.0293(5) Uani 1 1 d . . . . .
C10B C 0.6090(2) 0.58871(15) 0.53501(11) 0.0366(6) Uani 1 1 d . . . . .
H10B H 0.647815 0.565101 0.556929 0.044 Uiso 1 1 calc R U . . .
C11B C 0.5977(2) 0.66295(16) 0.53745(14) 0.0489(8) Uani 1 1 d . . . . .
H11B H 0.627989 0.689049 0.561337 0.059 Uiso 1 1 calc R U . . .
C12B C 0.5433(2) 0.69812(17) 0.50566(14) 0.0532(10) Uani 1 1 d . . . . .
H12B H 0.535336 0.748317 0.507750 0.064 Uiso 1 1 calc R U . . .
C13B C 0.5003(2) 0.66041(18) 0.47063(14) 0.0522(9) Uani 1 1 d . . . . .
H13B H 0.464094 0.684862 0.448048 0.063 Uiso 1 1 calc R U . . .
C14B C 0.5099(2) 0.58594(16) 0.46825(10) 0.0386(7) Uani 1 1 d . . . . .
H14B H 0.479371 0.560274 0.444243 0.046 Uiso 1 1 calc R U . . .
C15B C 0.47799(17) 0.43216(13) 0.49021(8) 0.0253(5) Uani 1 1 d . . . . .
C16B C 0.42440(17) 0.40909(13) 0.52754(9) 0.0255(5) Uani 1 1 d . . . . .
H16B H 0.447859 0.414823 0.558063 0.031 Uiso 1 1 calc R U . . .
C17B C 0.33699(18) 0.37777(15) 0.52072(10) 0.0313(6) Uani 1 1 d . . . . .
H17B H 0.301457 0.362062 0.546600 0.038 Uiso 1 1 calc R U . . .
C18B C 0.30125(19) 0.36923(16) 0.47673(10) 0.0342(6) Uani 1 1 d . . . . .
H18B H 0.241555 0.347583 0.472165 0.041 Uiso 1 1 calc R U . . .
C19B C 0.3535(2) 0.39260(17) 0.43943(10) 0.0382(7) Uani 1 1 d . . . . .
H19B H 0.329088 0.387527 0.409034 0.046 Uiso 1 1 calc R U . . .
C20B C 0.44106(19) 0.42337(16) 0.44593(9) 0.0347(6) Uani 1 1 d . . . . .
H20B H 0.476413 0.438667 0.419890 0.042 Uiso 1 1 calc R U . . .
C21B C 0.64220(17) 0.44627(13) 0.45792(8) 0.0242(5) Uani 1 1 d . . . . .
C22B C 0.69613(18) 0.49568(14) 0.43422(9) 0.0284(5) Uani 1 1 d . . . . .
H22B H 0.690647 0.544919 0.441456 0.034 Uiso 1 1 calc R U . . .
C23B C 0.7585(2) 0.47374(15) 0.39977(9) 0.0340(6) Uani 1 1 d . . . . .
H23B H 0.794769 0.508102 0.383510 0.041 Uiso 1 1 calc R U . . .
C24B C 0.76761(19) 0.40209(16) 0.38926(9) 0.0324(6) Uani 1 1 d . . . . .
H24B H 0.809812 0.387188 0.365702 0.039 Uiso 1 1 calc R U . . .
C25B C 0.7149(2) 0.35223(15) 0.41323(9) 0.0338(6) Uani 1 1 d . . . . .
H25B H 0.721505 0.302909 0.406449 0.041 Uiso 1 1 calc R U . . .
C26B C 0.65245(19) 0.37435(15) 0.44718(9) 0.0317(6) Uani 1 1 d . . . . .
H26B H 0.616136 0.339888 0.463337 0.038 Uiso 1 1 calc R U . . .
N1B N 0.61478(14) 0.43782(11) 0.54097(7) 0.0233(4) Uani 1 1 d D . . . .
H1B H 0.595(2) 0.4557(15) 0.5658(9) 0.028 Uiso 1 1 d D U . . .
O3B O 0.78125(13) 0.48492(10) 0.56151(7) 0.0370(4) Uani 1 1 d . . . . .
S2B S 0.72836(4) 0.42073(3) 0.54639(2) 0.02659(13) Uani 1 1 d . . . . .
C4C C 0.4156(2) 0.59172(15) 0.62334(9) 0.0344(6) Uani 1 1 d . . . . .
H4C H 0.434625 0.600461 0.590544 0.041 Uiso 1 1 calc R U . . .
C5C C 0.3290(2) 0.54323(17) 0.62159(11) 0.0411(7) Uani 1 1 d . . . . .
H5CA H 0.346128 0.497494 0.607526 0.062 Uiso 1 1 calc R U . . .
H5CB H 0.279741 0.566075 0.603090 0.062 Uiso 1 1 calc R U . . .
H5CC H 0.305707 0.535111 0.653034 0.062 Uiso 1 1 calc R U . . .
C6C C 0.4001(3) 0.66265(18) 0.64437(12) 0.0513(9) Uani 1 1 d . . . . .
H6C H 0.452664 0.693634 0.646923 0.062 Uiso 1 1 calc R U . . .
C7C C 0.3175(4) 0.6862(2) 0.65999(14) 0.0745(13) Uani 1 1 d . . . . .
H7CA H 0.263374 0.656691 0.658012 0.089 Uiso 1 1 calc R U . . .
H7CB H 0.312861 0.732520 0.673110 0.089 Uiso 1 1 calc R U . . .
C8C C 0.52353(16) 0.52589(12) 0.74604(8) 0.0208(4) Uani 1 1 d . . . . .
C9C C 0.47040(17) 0.55742(12) 0.78784(8) 0.0209(4) Uani 1 1 d . . . . .
C10C C 0.50713(18) 0.54668(14) 0.83203(8) 0.0270(5) Uani 1 1 d . . . . .
H10C H 0.561217 0.517489 0.835727 0.032 Uiso 1 1 calc R U . . .
C11C C 0.4664(2) 0.57763(15) 0.87059(9) 0.0324(6) Uani 1 1 d . . . . .
H11C H 0.492878 0.569899 0.900332 0.039 Uiso 1 1 calc R U . . .
C12C C 0.3871(2) 0.61989(14) 0.86577(9) 0.0314(6) Uani 1 1 d . . . . .
H12C H 0.358863 0.641197 0.892124 0.038 Uiso 1 1 calc R U . . .
C13C C 0.34947(19) 0.63081(14) 0.82225(9) 0.0296(5) Uani 1 1 d . . . . .
H13C H 0.295182 0.659845 0.818764 0.036 Uiso 1 1 calc R U . . .
C14C C 0.39051(17) 0.59957(13) 0.78350(8) 0.0238(5) Uani 1 1 d . . . . .
H14C H 0.363625 0.607141 0.753843 0.029 Uiso 1 1 calc R U . . .
C15C C 0.61929(16) 0.56465(13) 0.74657(8) 0.0218(5) Uani 1 1 d . . . . .
C16C C 0.62432(18) 0.63634(13) 0.73343(9) 0.0276(5) Uani 1 1 d . . . . .
H16C H 0.570622 0.658881 0.720453 0.033 Uiso 1 1 calc R U . . .
C17C C 0.7067(2) 0.67492(14) 0.73911(10) 0.0340(6) Uani 1 1 d . . . . .
H17C H 0.709420 0.723362 0.729585 0.041 Uiso 1 1 calc R U . . .
C18C C 0.78548(19) 0.64291(15) 0.75872(10) 0.0345(6) Uani 1 1 d . . . . .
H18C H 0.841975 0.669298 0.762611 0.041 Uiso 1 1 calc R U . . .
C19C C 0.78085(18) 0.57233(15) 0.77251(9) 0.0327(6) Uani 1 1 d . . . . .
H19C H 0.834186 0.550226 0.786146 0.039 Uiso 1 1 calc R U . . .
C20C C 0.69827(17) 0.53370(14) 0.76644(9) 0.0273(5) Uani 1 1 d . . . . .
H20C H 0.695847 0.485298 0.776066 0.033 Uiso 1 1 calc R U . . .
C21C C 0.53272(16) 0.44391(12) 0.74960(8) 0.0216(5) Uani 1 1 d . . . . .
C22C C 0.59523(17) 0.40772(13) 0.72060(8) 0.0257(5) Uani 1 1 d . . . . .
H22C H 0.634878 0.434127 0.700464 0.031 Uiso 1 1 calc R U . . .
C23C C 0.60026(19) 0.33385(14) 0.72078(10) 0.0310(6) Uani 1 1 d . . . . .
H23C H 0.643183 0.310146 0.700848 0.037 Uiso 1 1 calc R U . . .
C24C C 0.5429(2) 0.29454(14) 0.74991(11) 0.0354(6) Uani 1 1 d . . . . .
H24C H 0.546860 0.243966 0.750247 0.043 Uiso 1 1 calc R U . . .
C25C C 0.4797(2) 0.32952(14) 0.77862(10) 0.0353(6) Uani 1 1 d . . . . .
H25C H 0.439793 0.302810 0.798488 0.042 Uiso 1 1 calc R U . . .
C26C C 0.47459(18) 0.40393(13) 0.77832(9) 0.0270(5) Uani 1 1 d . . . . .
H26C H 0.430961 0.427486 0.797957 0.032 Uiso 1 1 calc R U . . .
N1C N 0.46873(14) 0.54332(11) 0.70374(7) 0.0216(4) Uani 1 1 d D . . . .
H1C H 0.4171(17) 0.5193(15) 0.7033(10) 0.026 Uiso 1 1 d D U . . .
O3C O 0.52249(14) 0.47715(10) 0.62805(6) 0.0305(4) Uani 1 1 d . . . . .
S2C S 0.51717(4) 0.54772(3) 0.65176(2) 0.02446(13) Uani 1 1 d . . . . .
C4D C 0.2283(2) 0.36796(14) 0.67045(9) 0.0316(5) Uani 1 1 d . . . . .
H4D H 0.204977 0.406356 0.649384 0.038 Uiso 1 1 calc R U . . .
C5D C 0.1577(2) 0.30714(16) 0.67017(12) 0.0436(7) Uani 1 1 d . . . . .
H5DA H 0.175928 0.271474 0.693249 0.065 Uiso 1 1 calc R U . . .
H5DB H 0.156498 0.285040 0.639476 0.065 Uiso 1 1 calc R U . . .
H5DC H 0.095030 0.325682 0.677601 0.065 Uiso 1 1 calc R U . . .
C6D C 0.3276(2) 0.34893(17) 0.65651(10) 0.0407(7) Uani 1 1 d . . . . .
H6D H 0.369547 0.386813 0.649431 0.049 Uiso 1 1 calc R U . . .
C7D C 0.3592(3) 0.2841(2) 0.65357(14) 0.0621(10) Uani 1 1 d . . . . .
H7DA H 0.319085 0.245038 0.660413 0.075 Uiso 1 1 calc R U . . .
H7DB H 0.422562 0.275817 0.644577 0.075 Uiso 1 1 calc R U . . .
C8D C 0.09023(17) 0.44911(13) 0.78117(8) 0.0239(5) Uani 1 1 d . . . . .
C9D C 0.15776(17) 0.42242(14) 0.81890(8) 0.0250(5) Uani 1 1 d . . . . .
C10D C 0.1675(2) 0.34920(15) 0.82587(9) 0.0323(6) Uani 1 1 d . . . . .
H10D H 0.131963 0.316940 0.807531 0.039 Uiso 1 1 calc R U . . .
C11D C 0.2283(2) 0.32284(15) 0.85923(10) 0.0381(6) Uani 1 1 d . . . . .
H11D H 0.234346 0.272825 0.863542 0.046 Uiso 1 1 calc R U . . .
C12D C 0.2803(2) 0.36924(17) 0.88622(10) 0.0388(6) Uani 1 1 d . . . . .
H12D H 0.321413 0.351309 0.909336 0.047 Uiso 1 1 calc R U . . .
C13D C 0.2719(2) 0.44167(16) 0.87935(10) 0.0379(6) Uani 1 1 d . . . . .
H13D H 0.307957 0.473657 0.897617 0.045 Uiso 1 1 calc R U . . .
C14D C 0.21089(18) 0.46847(14) 0.84581(9) 0.0304(5) Uani 1 1 d . . . . .
H14D H 0.205734 0.518524 0.841389 0.037 Uiso 1 1 calc R U . . .
C15D C -0.00808(17) 0.41518(13) 0.78713(9) 0.0258(5) Uani 1 1 d . . . . .
C16D C -0.06459(17) 0.40074(13) 0.74879(9) 0.0269(5) Uani 1 1 d . . . . .
H16D H -0.041455 0.409826 0.718552 0.032 Uiso 1 1 calc R U . . .
C17D C -0.15472(18) 0.37308(14) 0.75467(10) 0.0325(6) Uani 1 1 d . . . . .
H17D H -0.192242 0.362910 0.728304 0.039 Uiso 1 1 calc R U . . .
C18D C -0.1901(2) 0.36028(15) 0.79814(11) 0.0375(6) Uani 1 1 d . . . . .
H18D H -0.251991 0.341970 0.801810 0.045 Uiso 1 1 calc R U . . .
C19D C -0.1348(2) 0.37432(16) 0.83657(11) 0.0390(6) Uani 1 1 d . . . . .
H19D H -0.158647 0.365616 0.866731 0.047 Uiso 1 1 calc R U . . .
C20D C -0.04458(19) 0.40113(15) 0.83083(9) 0.0332(6) Uani 1 1 d . . . . .
H20D H -0.006890 0.410085 0.857319 0.040 Uiso 1 1 calc R U . . .
C21D C 0.07988(17) 0.53138(14) 0.78251(9) 0.0258(5) Uani 1 1 d . . . . .
C22D C 0.02067(19) 0.56408(15) 0.81454(9) 0.0311(5) Uani 1 1 d . . . . .
H22D H -0.015705 0.535316 0.834813 0.037 Uiso 1 1 calc R U . . .
C23D C 0.0137(2) 0.63783(16) 0.81744(10) 0.0386(6) Uani 1 1 d . . . . .
H23D H -0.026757 0.659027 0.839657 0.046 Uiso 1 1 calc R U . . .
C24D C 0.0659(2) 0.68043(16) 0.78793(11) 0.0404(7) Uani 1 1 d . . . . .
H24D H 0.060676 0.730883 0.789469 0.048 Uiso 1 1 calc R U . . .
C25D C 0.1254(2) 0.64908(15) 0.75633(11) 0.0392(7) Uani 1 1 d . . . . .
H25D H 0.161658 0.678198 0.736225 0.047 Uiso 1 1 calc R U . . .
C26D C 0.13290(19) 0.57504(15) 0.75353(10) 0.0323(6) Uani 1 1 d . . . . .
H26D H 0.174527 0.554199 0.731678 0.039 Uiso 1 1 calc R U . . .
N1D N 0.12743(14) 0.42509(12) 0.73575(7) 0.0251(4) Uani 1 1 d D . . . .
H1D H 0.102(2) 0.4439(16) 0.7117(9) 0.030 Uiso 1 1 d D U . . .
O3D O 0.29803(13) 0.47050(11) 0.72245(7) 0.0388(5) Uani 1 1 d . . . . .
S2D S 0.24028(4) 0.40534(4) 0.72908(2) 0.02885(14) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0259
0 0 1 0.0399
5 1 1 0.1260
-5 -1 -1 0.1260
0 1 0 0.0263
0 -1 0 0.0263
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
C5A C4A H4A 107.8 . . ?
C5A C4A S2A 112.0(2) . . ?
C6A C4A H4A 107.8 . . ?
C6A C4A C5A 114.0(3) . . ?
C6A C4A S2A 107.0(2) . . ?
S2A C4A H4A 107.8 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C6A H6A 116.7 . . ?
C7A C6A C4A 126.6(4) . . ?
C7A C6A H6A 116.7 . . ?
C6A C7A H7AA 120.0 . . ?
C6A C7A H7AB 120.0 . . ?
H7AA C7A H7AB 120.0 . . ?
C9A C8A C15A 103.83(18) . . ?
C9A C8A C21A 114.58(19) . . ?
C21A C8A C15A 111.90(19) . . ?
N1A C8A C9A 110.23(19) . . ?
N1A C8A C15A 107.88(18) . . ?
N1A C8A C21A 108.21(19) . . ?
C10A C9A C8A 122.7(2) . . ?
C10A C9A C14A 118.2(2) . . ?
C14A C9A C8A 118.5(2) . . ?
C9A C10A H10A 119.8 . . ?
C9A C10A C11A 120.3(3) . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A C10A 120.8(3) . . ?
C12A C11A H11A 119.6 . . ?
C11A C12A H12A 120.5 . . ?
C11A C12A C13A 119.0(3) . . ?
C13A C12A H12A 120.5 . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A C12A 120.5(3) . . ?
C14A C13A H13A 119.7 . . ?
C9A C14A H14A 119.4 . . ?
C13A C14A C9A 121.1(2) . . ?
C13A C14A H14A 119.4 . . ?
C16A C15A C8A 118.5(2) . . ?
C20A C15A C8A 122.9(2) . . ?
C20A C15A C16A 118.5(2) . . ?
C15A C16A H16A 119.5 . . ?
C15A C16A C17A 121.0(2) . . ?
C17A C16A H16A 119.5 . . ?
C16A C17A H17A 120.1 . . ?
C16A C17A C18A 119.8(3) . . ?
C18A C17A H17A 120.1 . . ?
C17A C18A H18A 120.4 . . ?
C19A C18A C17A 119.3(2) . . ?
C19A C18A H18A 120.4 . . ?
C18A C19A H19A 119.6 . . ?
C18A C19A C20A 120.8(3) . . ?
C20A C19A H19A 119.6 . . ?
C15A C20A H20A 119.7 . . ?
C19A C20A C15A 120.7(2) . . ?
C19A C20A H20A 119.7 . . ?
C22A C21A C8A 121.2(2) . . ?
C22A C21A C26A 118.4(2) . . ?
C26A C21A C8A 120.0(2) . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A C21A 120.9(2) . . ?
C23A C22A H22A 119.6 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.1(3) . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0(3) . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.1 . . ?
C24A C25A C26A 119.9(2) . . ?
C26A C25A H25A 120.1 . . ?
C21A C26A H26A 119.6 . . ?
C25A C26A C21A 120.7(2) . . ?
C25A C26A H26A 119.6 . . ?
C8A N1A H1A 113(2) . . ?
C8A N1A S2A 122.88(16) . . ?
S2A N1A H1A 110(2) . . ?
N1A S2A C4A 95.78(12) . . ?
O3A S2A C4A 104.50(12) . . ?
O3A S2A N1A 113.20(11) . . ?
C5B C4B H4B 108.4 . . ?
C5B C4B S2B 109.7(2) . . ?
C6B C4B H4B 108.4 . . ?
C6B C4B C5B 115.9(3) . . ?
C6B C4B S2B 105.8(2) . . ?
S2B C4B H4B 108.4 . . ?
C4B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
C4B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C4B C6B H6B 116.2 . . ?
C7B C6B C4B 127.6(4) . . ?
C7B C6B H6B 116.2 . . ?
C6B C7B H7BA 120.0 . . ?
C6B C7B H7BB 120.0 . . ?
H7BA C7B H7BB 120.0 . . ?
C9B C8B C15B 109.6(2) . . ?
C21B C8B C9B 111.4(2) . . ?
C21B C8B C15B 109.82(19) . . ?
N1B C8B C9B 111.1(2) . . ?
N1B C8B C15B 107.17(19) . . ?
N1B C8B C21B 107.66(19) . . ?
C10B C9B C8B 121.3(2) . . ?
C10B C9B C14B 118.2(3) . . ?
C14B C9B C8B 120.5(3) . . ?
C9B C10B H10B 119.7 . . ?
C9B C10B C11B 120.6(3) . . ?
C11B C10B H10B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C12B C11B C10B 120.6(3) . . ?
C12B C11B H11B 119.7 . . ?
C11B C12B H12B 120.1 . . ?
C11B C12B C13B 119.8(3) . . ?
C13B C12B H12B 120.1 . . ?
C12B C13B H13B 119.9 . . ?
C12B C13B C14B 120.2(3) . . ?
C14B C13B H13B 119.9 . . ?
C9B C14B C13B 120.7(3) . . ?
C9B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
C16B C15B C8B 121.0(2) . . ?
C16B C15B C20B 118.1(2) . . ?
C20B C15B C8B 120.9(2) . . ?
C15B C16B H16B 119.6 . . ?
C17B C16B C15B 120.8(2) . . ?
C17B C16B H16B 119.6 . . ?
C16B C17B H17B 119.7 . . ?
C18B C17B C16B 120.7(2) . . ?
C18B C17B H17B 119.7 . . ?
C17B C18B H18B 120.5 . . ?
C17B C18B C19B 119.1(2) . . ?
C19B C18B H18B 120.5 . . ?
C18B C19B H19B 119.7 . . ?
C18B C19B C20B 120.6(3) . . ?
C20B C19B H19B 119.7 . . ?
C15B C20B H20B 119.6 . . ?
C19B C20B C15B 120.8(3) . . ?
C19B C20B H20B 119.6 . . ?
C22B C21B C8B 122.6(2) . . ?
C22B C21B C26B 118.7(2) . . ?
C26B C21B C8B 118.6(2) . . ?
C21B C22B H22B 119.7 . . ?
C21B C22B C23B 120.5(2) . . ?
C23B C22B H22B 119.7 . . ?
C22B C23B H23B 119.9 . . ?
C24B C23B C22B 120.2(2) . . ?
C24B C23B H23B 119.9 . . ?
C23B C24B H24B 120.2 . . ?
C23B C24B C25B 119.7(2) . . ?
C25B C24B H24B 120.2 . . ?
C24B C25B H25B 120.0 . . ?
C24B C25B C26B 119.9(3) . . ?
C26B C25B H25B 120.0 . . ?
C21B C26B H26B 119.5 . . ?
C25B C26B C21B 121.0(2) . . ?
C25B C26B H26B 119.5 . . ?
C8B N1B H1B 116(2) . . ?
C8B N1B S2B 121.40(16) . . ?
S2B N1B H1B 109(2) . . ?
N1B S2B C4B 95.76(12) . . ?
O3B S2B C4B 104.35(12) . . ?
O3B S2B N1B 111.42(11) . . ?
C5C C4C H4C 106.5 . . ?
C5C C4C S2C 112.12(19) . . ?
C6C C4C H4C 106.5 . . ?
C6C C4C C5C 115.3(3) . . ?
C6C C4C S2C 109.5(2) . . ?
S2C C4C H4C 106.5 . . ?
C4C C5C H5CA 109.5 . . ?
C4C C5C H5CB 109.5 . . ?
C4C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C4C C6C H6C 117.7 . . ?
C7C C6C C4C 124.7(4) . . ?
C7C C6C H6C 117.7 . . ?
C6C C7C H7CA 120.0 . . ?
C6C C7C H7CB 120.0 . . ?
H7CA C7C H7CB 120.0 . . ?
C9C C8C C21C 111.72(19) . . ?
C15C C8C C9C 104.09(18) . . ?
C15C C8C C21C 113.14(19) . . ?
N1C C8C C9C 107.70(18) . . ?
N1C C8C C15C 111.53(19) . . ?
N1C C8C C21C 108.52(18) . . ?
C10C C9C C8C 118.6(2) . . ?
C14C C9C C8C 123.2(2) . . ?
C14C C9C C10C 118.1(2) . . ?
C9C C10C H10C 119.3 . . ?
C11C C10C C9C 121.4(2) . . ?
C11C C10C H10C 119.3 . . ?
C10C C11C H11C 120.0 . . ?
C10C C11C C12C 119.9(2) . . ?
C12C C11C H11C 120.0 . . ?
C11C C12C H12C 120.3 . . ?
C13C C12C C11C 119.4(2) . . ?
C13C C12C H12C 120.3 . . ?
C12C C13C H13C 119.7 . . ?
C12C C13C C14C 120.5(2) . . ?
C14C C13C H13C 119.7 . . ?
C9C C14C C13C 120.6(2) . . ?
C9C C14C H14C 119.7 . . ?
C13C C14C H14C 119.7 . . ?
C16C C15C C8C 119.7(2) . . ?
C20C C15C C8C 121.4(2) . . ?
C20C C15C C16C 118.2(2) . . ?
C15C C16C H16C 119.6 . . ?
C17C C16C C15C 120.8(2) . . ?
C17C C16C H16C 119.6 . . ?
C16C C17C H17C 119.9 . . ?
C16C C17C C18C 120.2(3) . . ?
C18C C17C H17C 119.9 . . ?
C17C C18C H18C 120.3 . . ?
C19C C18C C17C 119.5(2) . . ?
C19C C18C H18C 120.3 . . ?
C18C C19C H19C 119.9 . . ?
C18C C19C C20C 120.1(3) . . ?
C20C C19C H19C 119.9 . . ?
C15C C20C C19C 121.2(2) . . ?
C15C C20C H20C 119.4 . . ?
C19C C20C H20C 119.4 . . ?
C22C C21C C8C 119.8(2) . . ?
C26C C21C C8C 121.7(2) . . ?
C26C C21C C22C 118.3(2) . . ?
C21C C22C H22C 119.5 . . ?
C23C C22C C21C 121.0(2) . . ?
C23C C22C H22C 119.5 . . ?
C22C C23C H23C 119.9 . . ?
C24C C23C C22C 120.2(2) . . ?
C24C C23C H23C 119.9 . . ?
C23C C24C H24C 120.2 . . ?
C23C C24C C25C 119.6(2) . . ?
C25C C24C H24C 120.2 . . ?
C24C C25C H25C 120.0 . . ?
C24C C25C C26C 120.1(3) . . ?
C26C C25C H25C 120.0 . . ?
C21C C26C C25C 120.7(2) . . ?
C21C C26C H26C 119.6 . . ?
C25C C26C H26C 119.6 . . ?
C8C N1C H1C 110(2) . . ?
C8C N1C S2C 122.70(16) . . ?
S2C N1C H1C 112(2) . . ?
N1C S2C C4C 95.80(11) . . ?
O3C S2C C4C 103.29(12) . . ?
O3C S2C N1C 113.22(10) . . ?
C5D C4D H4D 108.5 . . ?
C5D C4D S2D 110.6(2) . . ?
C6D C4D H4D 108.5 . . ?
C6D C4D C5D 116.0(2) . . ?
C6D C4D S2D 104.44(19) . . ?
S2D C4D H4D 108.5 . . ?
C4D C5D H5DA 109.5 . . ?
C4D C5D H5DB 109.5 . . ?
C4D C5D H5DC 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C4D C6D H6D 117.9 . . ?
C7D C6D C4D 124.2(3) . . ?
C7D C6D H6D 117.9 . . ?
C6D C7D H7DA 120.0 . . ?
C6D C7D H7DB 120.0 . . ?
H7DA C7D H7DB 120.0 . . ?
C9D C8D C15D 110.59(19) . . ?
C9D C8D C21D 111.43(19) . . ?
C15D C8D C21D 108.7(2) . . ?
N1D C8D C9D 107.87(19) . . ?
N1D C8D C15D 107.21(19) . . ?
N1D C8D C21D 110.9(2) . . ?
C10D C9D C8D 119.0(2) . . ?
C14D C9D C8D 122.4(2) . . ?
C14D C9D C10D 118.5(2) . . ?
C9D C10D H10D 119.6 . . ?
C11D C10D C9D 120.9(3) . . ?
C11D C10D H10D 119.6 . . ?
C10D C11D H11D 119.9 . . ?
C12D C11D C10D 120.1(3) . . ?
C12D C11D H11D 119.9 . . ?
C11D C12D H12D 120.2 . . ?
C13D C12D C11D 119.5(3) . . ?
C13D C12D H12D 120.2 . . ?
C12D C13D H13D 119.7 . . ?
C12D C13D C14D 120.6(3) . . ?
C14D C13D H13D 119.7 . . ?
C9D C14D C13D 120.3(3) . . ?
C9D C14D H14D 119.8 . . ?
C13D C14D H14D 119.8 . . ?
C16D C15D C8D 120.8(2) . . ?
C20D C15D C8D 121.1(2) . . ?
C20D C15D C16D 118.1(2) . . ?
C15D C16D H16D 119.8 . . ?
C17D C16D C15D 120.3(2) . . ?
C17D C16D H16D 119.8 . . ?
C16D C17D H17D 119.6 . . ?
C18D C17D C16D 120.9(3) . . ?
C18D C17D H17D 119.6 . . ?
C17D C18D H18D 120.3 . . ?
C17D C18D C19D 119.5(3) . . ?
C19D C18D H18D 120.3 . . ?
C18D C19D H19D 120.1 . . ?
C18D C19D C20D 119.8(3) . . ?
C20D C19D H19D 120.1 . . ?
C15D C20D H20D 119.3 . . ?
C19D C20D C15D 121.5(3) . . ?
C19D C20D H20D 119.3 . . ?
C22D C21D C8D 120.8(2) . . ?
C26D C21D C8D 121.2(2) . . ?
C26D C21D C22D 117.9(2) . . ?
C21D C22D H22D 119.3 . . ?
C23D C22D C21D 121.4(3) . . ?
C23D C22D H22D 119.3 . . ?
C22D C23D H23D 120.0 . . ?
C24D C23D C22D 119.9(3) . . ?
C24D C23D H23D 120.0 . . ?
C23D C24D H24D 120.3 . . ?
C25D C24D C23D 119.5(3) . . ?
C25D C24D H24D 120.3 . . ?
C24D C25D H25D 119.7 . . ?
C24D C25D C26D 120.7(3) . . ?
C26D C25D H25D 119.7 . . ?
C21D C26D C25D 120.5(3) . . ?
C21D C26D H26D 119.7 . . ?
C25D C26D H26D 119.7 . . ?
C8D N1D H1D 116(2) . . ?
C8D N1D S2D 121.00(16) . . ?
S2D N1D H1D 114(2) . . ?
N1D S2D C4D 95.90(12) . . ?
O3D S2D C4D 104.18(12) . . ?
O3D S2D N1D 111.49(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C4A H4A 1.0000 . ?
C4A C5A 1.510(5) . ?
C4A C6A 1.493(4) . ?
C4A S2A 1.845(3) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6A 0.9500 . ?
C6A C7A 1.262(6) . ?
C7A H7AA 0.9500 . ?
C7A H7AB 0.9500 . ?
C8A C9A 1.536(3) . ?
C8A C15A 1.552(3) . ?
C8A C21A 1.544(3) . ?
C8A N1A 1.485(3) . ?
C9A C10A 1.391(4) . ?
C9A C14A 1.400(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.397(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.380(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.387(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.378(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.391(4) . ?
C15A C20A 1.389(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.393(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.394(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.380(4) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.388(4) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.393(4) . ?
C21A C26A 1.397(3) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.392(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.381(4) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.386(4) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.396(4) . ?
C26A H26A 0.9500 . ?
N1A H1A 0.88(2) . ?
N1A S2A 1.659(2) . ?
O3A S2A 1.4980(18) . ?
C4B H4B 1.0000 . ?
C4B C5B 1.520(4) . ?
C4B C6B 1.502(4) . ?
C4B S2B 1.836(3) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.262(6) . ?
C7B H7BA 0.9500 . ?
C7B H7BB 0.9500 . ?
C8B C9B 1.549(3) . ?
C8B C15B 1.550(3) . ?
C8B C21B 1.540(3) . ?
C8B N1B 1.481(3) . ?
C9B C10B 1.393(4) . ?
C9B C14B 1.395(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.403(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.370(6) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.379(6) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.405(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.391(3) . ?
C15B C20B 1.394(4) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.389(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.380(4) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.381(4) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.385(4) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.384(4) . ?
C21B C26B 1.391(4) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.396(4) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.384(4) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.384(4) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.388(4) . ?
C26B H26B 0.9500 . ?
N1B H1B 0.84(2) . ?
N1B S2B 1.654(2) . ?
O3B S2B 1.485(2) . ?
C4C H4C 1.0000 . ?
C4C C5C 1.532(4) . ?
C4C C6C 1.479(4) . ?
C4C S2C 1.855(3) . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C6C H6C 0.9500 . ?
C6C C7C 1.333(6) . ?
C7C H7CA 0.9500 . ?
C7C H7CB 0.9500 . ?
C8C C9C 1.543(3) . ?
C8C C15C 1.543(3) . ?
C8C C21C 1.546(3) . ?
C8C N1C 1.487(3) . ?
C9C C10C 1.396(3) . ?
C9C C14C 1.389(3) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.384(4) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.385(4) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.383(4) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.393(4) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.399(3) . ?
C15C C20C 1.389(3) . ?
C16C H16C 0.9500 . ?
C16C C17C 1.387(4) . ?
C17C H17C 0.9500 . ?
C17C C18C 1.391(4) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.384(4) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.391(4) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.398(3) . ?
C21C C26C 1.391(3) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.387(4) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.385(4) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.389(4) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.397(4) . ?
C26C H26C 0.9500 . ?
N1C H1C 0.86(2) . ?
N1C S2C 1.656(2) . ?
O3C S2C 1.4924(18) . ?
C4D H4D 1.0000 . ?
C4D C5D 1.520(4) . ?
C4D C6D 1.510(4) . ?
C4D S2D 1.843(3) . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D H6D 0.9500 . ?
C6D C7D 1.299(5) . ?
C7D H7DA 0.9500 . ?
C7D H7DB 0.9500 . ?
C8D C9D 1.537(3) . ?
C8D C15D 1.545(3) . ?
C8D C21D 1.550(3) . ?
C8D N1D 1.486(3) . ?
C9D C10D 1.395(4) . ?
C9D C14D 1.387(4) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.387(4) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.382(4) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.378(4) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.395(4) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.396(4) . ?
C15D C20D 1.392(4) . ?
C16D H16D 0.9500 . ?
C16D C17D 1.393(4) . ?
C17D H17D 0.9500 . ?
C17D C18D 1.376(4) . ?
C18D H18D 0.9500 . ?
C18D C19D 1.387(4) . ?
C19D H19D 0.9500 . ?
C19D C20D 1.388(4) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.394(4) . ?
C21D C26D 1.393(4) . ?
C22D H22D 0.9500 . ?
C22D C23D 1.389(4) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.384(5) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.377(5) . ?
C25D H25D 0.9500 . ?
C25D C26D 1.395(4) . ?
C26D H26D 0.9500 . ?
N1D H1D 0.86(2) . ?
N1D S2D 1.658(2) . ?
O3D S2D 1.485(2) . ?
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
N1A H1A O3B 0.88(2) 2.04(2) 2.864(3) 157(3) . yes
N1C H1C O3D 0.86(2) 2.00(2) 2.837(3) 163(3) . 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
C5A C4A C6A C7A 151.3(4) . . . . ?
C5A C4A S2A N1A 59.4(2) . . . . ?
C5A C4A S2A O3A -56.4(2) . . . . ?
C6A C4A S2A N1A -66.2(2) . . . . ?
C6A C4A S2A O3A 178.0(2) . . . . ?
C8A C9A C10A C11A 171.4(2) . . . . ?
C8A C9A C14A C13A -172.6(2) . . . . ?
C8A C15A C16A C17A -175.8(2) . . . . ?
C8A C15A C20A C19A 175.6(2) . . . . ?
C8A C21A C22A C23A -174.2(2) . . . . ?
C8A C21A C26A C25A 174.7(2) . . . . ?
C8A N1A S2A C4A 159.6(2) . . . . ?
C8A N1A S2A O3A -91.9(2) . . . . ?
C9A C8A C15A C16A 59.0(3) . . . . ?
C9A C8A C15A C20A -117.1(2) . . . . ?
C9A C8A C21A C22A -137.7(2) . . . . ?
C9A C8A C21A C26A 49.6(3) . . . . ?
C9A C8A N1A S2A -38.0(3) . . . . ?
C9A C10A C11A C12A 0.5(4) . . . . ?
C10A C9A C14A C13A -1.4(4) . . . . ?
C10A C11A C12A C13A -0.7(4) . . . . ?
C11A C12A C13A C14A -0.1(4) . . . . ?
C12A C13A C14A C9A 1.1(4) . . . . ?
C14A C9A C10A C11A 0.6(4) . . . . ?
C15A C8A C9A C10A -101.8(3) . . . . ?
C15A C8A C9A C14A 69.0(3) . . . . ?
C15A C8A C21A C22A -19.8(3) . . . . ?
C15A C8A C21A C26A 167.4(2) . . . . ?
C15A C8A N1A S2A -150.76(16) . . . . ?
C15A C16A C17A C18A 0.1(4) . . . . ?
C16A C15A C20A C19A -0.6(4) . . . . ?
C16A C17A C18A C19A -0.6(4) . . . . ?
C17A C18A C19A C20A 0.6(4) . . . . ?
C18A C19A C20A C15A 0.0(4) . . . . ?
C20A C15A C16A C17A 0.5(4) . . . . ?
C21A C8A C9A C10A 20.6(3) . . . . ?
C21A C8A C9A C14A -168.6(2) . . . . ?
C21A C8A C15A C16A -65.1(3) . . . . ?
C21A C8A C15A C20A 118.8(3) . . . . ?
C21A C8A N1A S2A 88.0(2) . . . . ?
C21A C22A C23A C24A 0.4(4) . . . . ?
C22A C21A C26A C25A 1.8(4) . . . . ?
C22A C23A C24A C25A 0.2(4) . . . . ?
C23A C24A C25A C26A 0.2(4) . . . . ?
C24A C25A C26A C21A -1.2(4) . . . . ?
C26A C21A C22A C23A -1.4(4) . . . . ?
N1A C8A C9A C10A 142.9(2) . . . . ?
N1A C8A C9A C14A -46.3(3) . . . . ?
N1A C8A C15A C16A 176.0(2) . . . . ?
N1A C8A C15A C20A -0.2(3) . . . . ?
N1A C8A C21A C22A 98.9(2) . . . . ?
N1A C8A C21A C26A -73.9(3) . . . . ?
S2A C4A C6A C7A -84.2(4) . . . . ?
C5B C4B C6B C7B 6.0(5) . . . . ?
C5B C4B S2B N1B 63.2(2) . . . . ?
C5B C4B S2B O3B 177.0(2) . . . . ?
C6B C4B S2B N1B -171.2(2) . . . . ?
C6B C4B S2B O3B -57.3(2) . . . . ?
C8B C9B C10B C11B -180.0(2) . . . . ?
C8B C9B C14B C13B -179.1(2) . . . . ?
C8B C15B C16B C17B 179.9(2) . . . . ?
C8B C15B C20B C19B -179.3(3) . . . . ?
C8B C21B C22B C23B 177.3(2) . . . . ?
C8B C21B C26B C25B -177.0(2) . . . . ?
C8B N1B S2B C4B -165.89(19) . . . . ?
C8B N1B S2B O3B 86.2(2) . . . . ?
C9B C8B C15B C16B -92.2(3) . . . . ?
C9B C8B C15B C20B 87.1(3) . . . . ?
C9B C8B C21B C22B 10.3(3) . . . . ?
C9B C8B C21B C26B -173.2(2) . . . . ?
C9B C8B N1B S2B -97.5(2) . . . . ?
C9B C10B C11B C12B -1.2(4) . . . . ?
C10B C9B C14B C13B -1.1(4) . . . . ?
C10B C11B C12B C13B -0.8(5) . . . . ?
C11B C12B C13B C14B 1.8(5) . . . . ?
C12B C13B C14B C9B -0.8(4) . . . . ?
C14B C9B C10B C11B 2.1(4) . . . . ?
C15B C8B C9B C10B 134.3(2) . . . . ?
C15B C8B C9B C14B -47.8(3) . . . . ?
C15B C8B C21B C22B 131.9(2) . . . . ?
C15B C8B C21B C26B -51.7(3) . . . . ?
C15B C8B N1B S2B 142.87(17) . . . . ?
C15B C16B C17B C18B -0.4(4) . . . . ?
C16B C15B C20B C19B 0.1(4) . . . . ?
C16B C17B C18B C19B -0.3(4) . . . . ?
C17B C18B C19B C20B 0.8(5) . . . . ?
C18B C19B C20B C15B -0.7(5) . . . . ?
C20B C15B C16B C17B 0.5(4) . . . . ?
C21B C8B C9B C10B -104.0(3) . . . . ?
C21B C8B C9B C14B 73.9(3) . . . . ?
C21B C8B C15B C16B 145.1(2) . . . . ?
C21B C8B C15B C20B -35.5(3) . . . . ?
C21B C8B N1B S2B 24.8(3) . . . . ?
C21B C22B C23B C24B -0.6(4) . . . . ?
C22B C21B C26B C25B -0.4(4) . . . . ?
C22B C23B C24B C25B -0.3(4) . . . . ?
C23B C24B C25B C26B 0.9(4) . . . . ?
C24B C25B C26B C21B -0.5(4) . . . . ?
C26B C21B C22B C23B 0.9(4) . . . . ?
N1B C8B C9B C10B 16.0(3) . . . . ?
N1B C8B C9B C14B -166.1(2) . . . . ?
N1B C8B C15B C16B 28.5(3) . . . . ?
N1B C8B C15B C20B -152.2(2) . . . . ?
N1B C8B C21B C22B -111.7(3) . . . . ?
N1B C8B C21B C26B 64.7(3) . . . . ?
S2B C4B C6B C7B -115.8(4) . . . . ?
C5C C4C C6C C7C -1.9(5) . . . . ?
C5C C4C S2C N1C -66.2(2) . . . . ?
C5C C4C S2C O3C 49.3(2) . . . . ?
C6C C4C S2C N1C 63.1(2) . . . . ?
C6C C4C S2C O3C 178.6(2) . . . . ?
C8C C9C C10C C11C 175.5(2) . . . . ?
C8C C9C C14C C13C -175.3(2) . . . . ?
C8C C15C C16C C17C 171.8(2) . . . . ?
C8C C15C C20C C19C -171.1(2) . . . . ?
C8C C21C C22C C23C -175.5(2) . . . . ?
C8C C21C C26C C25C 175.5(2) . . . . ?
C8C N1C S2C C4C -167.01(19) . . . . ?
C8C N1C S2C O3C 85.8(2) . . . . ?
C9C C8C C15C C16C -72.7(3) . . . . ?
C9C C8C C15C C20C 97.3(2) . . . . ?
C9C C8C C21C C22C -166.3(2) . . . . ?
C9C C8C C21C C26C 19.2(3) . . . . ?
C9C C8C N1C S2C 155.86(16) . . . . ?
C9C C10C C11C C12C 0.5(4) . . . . ?
C10C C9C C14C C13C 0.9(4) . . . . ?
C10C C11C C12C C13C -0.1(4) . . . . ?
C11C C12C C13C C14C 0.2(4) . . . . ?
C12C C13C C14C C9C -0.6(4) . . . . ?
C14C C9C C10C C11C -0.9(4) . . . . ?
C15C C8C C9C C10C -62.9(3) . . . . ?
C15C C8C C9C C14C 113.3(2) . . . . ?
C15C C8C C21C C22C -49.2(3) . . . . ?
C15C C8C C21C C26C 136.3(2) . . . . ?
C15C C8C N1C S2C 42.2(2) . . . . ?
C15C C16C C17C C18C -1.0(4) . . . . ?
C16C C15C C20C C19C -1.1(4) . . . . ?
C16C C17C C18C C19C 0.0(4) . . . . ?
C17C C18C C19C C20C 0.5(4) . . . . ?
C18C C19C C20C C15C 0.1(4) . . . . ?
C20C C15C C16C C17C 1.5(4) . . . . ?
C21C C8C C9C C10C 59.5(3) . . . . ?
C21C C8C C9C C14C -124.3(2) . . . . ?
C21C C8C C15C C16C 165.8(2) . . . . ?
C21C C8C C15C C20C -24.2(3) . . . . ?
C21C C8C N1C S2C -83.0(2) . . . . ?
C21C C22C C23C C24C 0.0(4) . . . . ?
C22C C21C C26C C25C 0.9(4) . . . . ?
C22C C23C C24C C25C 0.6(4) . . . . ?
C23C C24C C25C C26C -0.5(4) . . . . ?
C24C C25C C26C C21C -0.3(4) . . . . ?
C26C C21C C22C C23C -0.8(4) . . . . ?
N1C C8C C9C C10C 178.6(2) . . . . ?
N1C C8C C9C C14C -5.2(3) . . . . ?
N1C C8C C15C C16C 43.2(3) . . . . ?
N1C C8C C15C C20C -146.9(2) . . . . ?
N1C C8C C21C C22C 75.1(3) . . . . ?
N1C C8C C21C C26C -99.4(3) . . . . ?
S2C C4C C6C C7C -129.4(3) . . . . ?
C5D C4D C6D C7D -14.2(5) . . . . ?
C5D C4D S2D N1D -57.0(2) . . . . ?
C5D C4D S2D O3D -170.9(2) . . . . ?
C6D C4D S2D N1D 177.52(19) . . . . ?
C6D C4D S2D O3D 63.6(2) . . . . ?
C8D C9D C10D C11D 179.4(2) . . . . ?
C8D C9D C14D C13D -179.4(3) . . . . ?
C8D C15D C16D C17D -177.2(2) . . . . ?
C8D C15D C20D C19D 176.4(3) . . . . ?
C8D C21D C22D C23D 177.2(2) . . . . ?
C8D C21D C26D C25D -177.6(2) . . . . ?
C8D N1D S2D C4D 171.4(2) . . . . ?
C8D N1D S2D O3D -80.8(2) . . . . ?
C9D C8D C15D C16D -147.8(2) . . . . ?
C9D C8D C15D C20D 35.2(3) . . . . ?
C9D C8D C21D C22D -80.0(3) . . . . ?
C9D C8D C21D C26D 96.6(3) . . . . ?
C9D C8D N1D S2D -22.7(3) . . . . ?
C9D C10D C11D C12D 0.2(5) . . . . ?
C10D C9D C14D C13D -0.6(4) . . . . ?
C10D C11D C12D C13D -0.7(5) . . . . ?
C11D C12D C13D C14D 0.7(5) . . . . ?
C12D C13D C14D C9D 0.0(5) . . . . ?
C14D C9D C10D C11D 0.5(4) . . . . ?
C15D C8D C9D C10D 52.1(3) . . . . ?
C15D C8D C9D C14D -129.1(3) . . . . ?
C15D C8D C21D C22D 42.1(3) . . . . ?
C15D C8D C21D C26D -141.3(2) . . . . ?
C15D C8D N1D S2D -141.85(18) . . . . ?
C15D C16D C17D C18D 0.8(4) . . . . ?
C16D C15D C20D C19D -0.7(4) . . . . ?
C16D C17D C18D C19D -0.8(4) . . . . ?
C17D C18D C19D C20D 0.1(4) . . . . ?
C18D C19D C20D C15D 0.7(4) . . . . ?
C20D C15D C16D C17D 0.0(4) . . . . ?
C21D C8D C9D C10D 173.2(2) . . . . ?
C21D C8D C9D C14D -8.0(3) . . . . ?
C21D C8D C15D C16D 89.6(3) . . . . ?
C21D C8D C15D C20D -87.5(3) . . . . ?
C21D C8D N1D S2D 99.6(2) . . . . ?
C21D C22D C23D C24D 0.4(4) . . . . ?
C22D C21D C26D C25D -0.9(4) . . . . ?
C22D C23D C24D C25D -0.9(4) . . . . ?
C23D C24D C25D C26D 0.6(5) . . . . ?
C24D C25D C26D C21D 0.4(4) . . . . ?
C26D C21D C22D C23D 0.5(4) . . . . ?
N1D C8D C9D C10D -64.8(3) . . . . ?
N1D C8D C9D C14D 114.0(3) . . . . ?
N1D C8D C15D C16D -30.4(3) . . . . ?
N1D C8D C15D C20D 152.5(2) . . . . ?
N1D C8D C21D C22D 159.8(2) . . . . ?
N1D C8D C21D C26D -23.6(3) . . . . ?
S2D C4D C6D C7D 107.7(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 -0.0011 -0.9981 -0.0050 0.0087 -0.0522
-0.0003 0.0011 0.9981 0.0050 -0.0087 0.0522
4.9957 0.9968 1.0019 0.0092 0.5314 0.1422
-4.9957 -0.9968 -1.0019 -0.0092 -0.5314 -0.1422
-0.0002 1.0001 -0.0023 -0.0808 0.0115 0.0097
0.0002 -1.0001 0.0023 0.0808 -0.0115 -0.0097
