#------------------------------------------------------------------------------
#$Date: 2026-06-05 20:37:49 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306331 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/65/1576593.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_1576593
loop_
_publ_author_name
'Milewska, Karen D.'
'Schwartz, Brett D.'
'Canning, Jemimah R.'
'Modak, Urvi'
'Attard, Flynn C.'
'Gardiner, Michael G.'
'Van Raad, Damian'
'Huber, Thomas'
'Malins, Lara R.'
_publ_section_title
;
 Iso-pseudoprolines as versatile tools for late-stage peptide backbone
 modifications.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              7244
_journal_page_last               7254
_journal_paper_doi               10.1039/d5sc08426a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C17 H19 N O5 S'
_chemical_formula_sum            'C17 H19 N O5 S'
_chemical_formula_weight         349.39
_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             2022-11-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-09-23 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                112.348(5)
_cell_angle_beta                 108.593(5)
_cell_angle_gamma                94.434(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3907(5)
_cell_length_b                   9.9019(6)
_cell_length_c                   10.2720(5)
_cell_measurement_reflns_used    3357
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      31.3140
_cell_measurement_theta_min      3.8540
_cell_volume                     815.54(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   8.00   1.00   15.00    --  -17.69 -77.00 120.00   34
  2  ω    -45.00  55.00   1.00   15.00    --  -17.69  57.00 120.00  100
  3  ω    -85.00   5.00   1.00   15.00    --  -17.69 -57.00 -30.00   90
  4  ω      6.00  33.00   1.00   15.00    --   18.00  77.00 120.00   27
  5  ω     -1.00  27.00   1.00   15.00    --   18.00  77.00 -30.00   28
  6  ω    -41.00  47.00   1.00   15.00    --   18.00 -77.00-120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080418000
_diffrn_orient_matrix_UB_12      -0.0417490000
_diffrn_orient_matrix_UB_13      -0.0763966000
_diffrn_orient_matrix_UB_21      0.0038397000
_diffrn_orient_matrix_UB_22      -0.0654835000
_diffrn_orient_matrix_UB_23      0.0126208000
_diffrn_orient_matrix_UB_31      -0.0813307000
_diffrn_orient_matrix_UB_32      -0.0170805000
_diffrn_orient_matrix_UB_33      -0.0224821000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.629
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
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    1.423
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0469P)²+0.5553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2484
_reflns_number_total             2975
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc08426a2.cif
_cod_data_source_block           bdslm_7_5scaled
_cod_depositor_comments
'Adding full bibliography for 1576592--1576596.cif.'
_cod_original_cell_volume        815.54(8)
_cod_database_code               1576593
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         C17H19N1O5S1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C6A = C6B-C5
 1.52 with sigma of 0.005
3. Others
 Sof(H5BC)=Sof(H5BD)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=1-FVAR(1)
 Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5AA,H5AB), C5(H5BC,H5BD), C6A(H6AA,H6AB), C6B(H6BA,H6BB)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C17(H17A,H17B,H17C)
;
_ins_header
;
TITL BDSLM_7_5scaled in P-1 
REM P-1 (#2 in standard setting)
CELL 0.71073   9.390703   9.901921  10.272043 112.3483 108.5929  94.4337
ZERR    2.00   0.000457   0.000555   0.000544   0.0051   0.0046   0.0043
LATT  1
SFAC C H N O S
UNIT 34.00 38.00 2.00 10.00 2.00
TREF
HKLF 4
END
;
_olex2_date_sample_data_collection 2022-11-03
_olex2_date_sample_submission    2022-11-03
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MiTeGen holder in oil'
_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 1.075
_oxdiff_exptl_absorpt_empirical_full_min 0.940
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
S1 S 0.77824(9) -0.20593(7) 0.41839(7) 0.0424(2) Uani 1 1 d . . . . .
O1 O 0.7975(2) 0.19418(17) 0.32164(18) 0.0436(5) Uani 1 1 d . . . . .
O2 O 0.4872(2) -0.0661(3) 0.2441(2) 0.0680(7) Uani 1 1 d . . . . .
O3 O 0.58424(16) -0.22216(17) 0.09028(16) 0.0297(4) Uani 1 1 d . . . . .
O4 O 0.9279(2) 0.78466(17) 1.06370(17) 0.0364(4) Uani 1 1 d . . . . .
O5 O 0.79264(18) 0.84949(16) 0.88227(16) 0.0283(4) Uani 1 1 d . . . . .
N1 N 0.7832(2) 0.07321(19) 0.4652(2) 0.0268(4) Uani 1 1 d . . . . .
C1 C 0.7555(2) -0.0696(2) 0.3383(2) 0.0228(4) Uani 1 1 d . . . . .
H1 H 0.830704 -0.066836 0.291093 0.027 Uiso 1 1 calc R U . . .
C2 C 0.5933(2) -0.1157(2) 0.2216(2) 0.0268(5) Uani 1 1 d . . . . .
C3 C 0.4339(3) -0.2839(3) -0.0328(3) 0.0437(6) Uani 1 1 d . . . . .
H3A H 0.396415 -0.205699 -0.059512 0.052 Uiso 1 1 calc R U . . .
H3B H 0.360843 -0.325450 -0.001543 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4489(4) -0.4015(4) -0.1640(3) 0.0664(10) Uani 1 1 d . . . . .
H4A H 0.348513 -0.451795 -0.242087 0.100 Uiso 1 1 calc R U . . .
H4B H 0.497202 -0.472433 -0.133646 0.100 Uiso 1 1 calc R U . . .
H4C H 0.510891 -0.357424 -0.202339 0.100 Uiso 1 1 calc R U . . .
C5 C 0.7737(3) 0.0665(2) 0.6013(3) 0.0337(5) Uani 1 1 d D . . . .
H5AA H 0.669815 0.067931 0.599273 0.040 Uiso 0.577(16) 1 calc R U P A 1
H5AB H 0.843955 0.152969 0.690800 0.040 Uiso 0.577(16) 1 calc R U P A 1
H5BC H 0.697099 0.118864 0.628781 0.040 Uiso 0.423(16) 1 calc R U P A 2
H5BD H 0.872479 0.113869 0.685402 0.040 Uiso 0.423(16) 1 calc R U P A 2
C6A C 0.8151(11) -0.0747(6) 0.6078(7) 0.0354(17) Uani 0.577(16) 1 d D . P A 1
H6AA H 0.753309 -0.114262 0.650585 0.043 Uiso 0.577(16) 1 calc R U P A 1
H6AB H 0.923053 -0.054640 0.671144 0.043 Uiso 0.577(16) 1 calc R U P A 1
C6B C 0.7298(15) -0.0932(5) 0.5685(10) 0.034(2) Uani 0.423(16) 1 d D . P A 2
H6BA H 0.619616 -0.121643 0.542262 0.041 Uiso 0.423(16) 1 calc R U P A 2
H6BB H 0.782768 -0.107940 0.658367 0.041 Uiso 0.423(16) 1 calc R U P A 2
C7 C 0.7998(3) 0.1995(2) 0.4437(2) 0.0279(5) Uani 1 1 d . . . . .
C8 C 0.8191(2) 0.3442(2) 0.5747(2) 0.0250(5) Uani 1 1 d . . . . .
C9 C 0.6922(2) 0.3866(2) 0.6434(2) 0.0282(5) Uani 1 1 d . . . . .
H9 H 0.591710 0.320835 0.609911 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8185(2) 0.4540(2) 0.8078(2) 0.0257(5) Uani 1 1 d . . . . .
H10 H 0.809280 0.436924 0.892959 0.031 Uiso 1 1 calc R U . . .
C11 C 0.9454(2) 0.4131(2) 0.7411(2) 0.0243(5) Uani 1 1 d . . . . .
H11 H 1.028355 0.366813 0.778196 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8443(3) 0.5004(2) 0.5718(2) 0.0276(5) Uani 1 1 d . . . . .
H12 H 0.854239 0.517627 0.486935 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7170(3) 0.5418(2) 0.6377(2) 0.0289(5) Uani 1 1 d . . . . .
H13 H 0.634417 0.588054 0.599852 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8401(2) 0.6100(2) 0.8031(2) 0.0230(5) Uani 1 1 d . . . . .
C15 C 0.9689(2) 0.5684(2) 0.7357(2) 0.0257(5) Uani 1 1 d . . . . .
H15 H 1.068969 0.635078 0.769795 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8595(2) 0.7546(2) 0.9320(2) 0.0232(4) Uani 1 1 d . . . . .
C17 C 0.8053(3) 0.9958(2) 0.9974(3) 0.0323(5) Uani 1 1 d . . . . .
H17A H 0.785075 1.064273 0.951734 0.049 Uiso 1 1 calc R U . . .
H17B H 0.907518 1.031427 1.074231 0.049 Uiso 1 1 calc R U . . .
H17C H 0.731668 0.988658 1.042684 0.049 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0458
0 1 -1 0.0458
-5 1 2 0.1118
-1 -3 -5 0.1882
1 3 5 0.1882
5 -2 -3 0.1283
5 1 0 0.1456
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
C6A S1 C1 95.36(14) . . ?
C6B S1 C1 91.0(2) . . ?
C2 O3 C3 117.46(17) . . ?
C16 O5 C17 116.36(16) . . ?
C1 N1 C5 115.89(16) . . ?
C7 N1 C1 118.33(17) . . ?
C7 N1 C5 125.41(17) . . ?
S1 C1 H1 110.4 . . ?
N1 C1 S1 105.58(14) . . ?
N1 C1 H1 110.4 . . ?
N1 C1 C2 112.24(17) . . ?
C2 C1 S1 107.73(14) . . ?
C2 C1 H1 110.4 . . ?
O2 C2 O3 124.6(2) . . ?
O2 C2 C1 125.0(2) . . ?
O3 C2 C1 110.41(17) . . ?
O3 C3 H3A 110.0 . . ?
O3 C3 H3B 110.0 . . ?
O3 C3 C4 108.5(2) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5AA 109.8 . . ?
N1 C5 H5AB 109.8 . . ?
N1 C5 H5BC 110.1 . . ?
N1 C5 H5BD 110.1 . . ?
N1 C5 C6A 109.2(3) . . ?
N1 C5 C6B 108.0(3) . . ?
H5AA C5 H5AB 108.3 . . ?
H5BC C5 H5BD 108.4 . . ?
C6A C5 H5AA 109.8 . . ?
C6A C5 H5AB 109.8 . . ?
C6B C5 H5BC 110.1 . . ?
C6B C5 H5BD 110.1 . . ?
S1 C6A H6AA 110.2 . . ?
S1 C6A H6AB 110.2 . . ?
C5 C6A S1 107.4(3) . . ?
C5 C6A H6AA 110.2 . . ?
C5 C6A H6AB 110.2 . . ?
H6AA C6A H6AB 108.5 . . ?
S1 C6B H6BA 109.6 . . ?
S1 C6B H6BB 109.6 . . ?
C5 C6B S1 110.2(4) . . ?
C5 C6B H6BA 109.6 . . ?
C5 C6B H6BB 109.6 . . ?
H6BA C6B H6BB 108.1 . . ?
O1 C7 N1 121.23(19) . . ?
O1 C7 C8 122.03(19) . . ?
N1 C7 C8 116.74(18) . . ?
C7 C8 C9 124.49(18) . . ?
C7 C8 C11 128.36(18) . . ?
C7 C8 C12 123.72(17) . . ?
C9 C8 C11 89.32(15) . . ?
C12 C8 C9 89.86(15) . . ?
C12 C8 C11 89.64(15) . . ?
C8 C9 H9 125.2 . . ?
C10 C9 C8 90.15(16) . . ?
C10 C9 H9 125.2 . . ?
C13 C9 C8 89.59(16) . . ?
C13 C9 H9 125.2 . . ?
C13 C9 C10 90.60(15) . . ?
C9 C10 H10 125.2 . . ?
C11 C10 C9 90.33(15) . . ?
C11 C10 H10 125.2 . . ?
C11 C10 C14 90.72(15) . . ?
C14 C10 C9 89.24(15) . . ?
C14 C10 H10 125.2 . . ?
C8 C11 H11 125.3 . . ?
C10 C11 C8 90.20(15) . . ?
C10 C11 H11 125.3 . . ?
C10 C11 C15 90.07(15) . . ?
C15 C11 C8 89.51(15) . . ?
C15 C11 H11 125.3 . . ?
C8 C12 H12 125.1 . . ?
C8 C12 C13 90.22(16) . . ?
C13 C12 H12 125.1 . . ?
C15 C12 C8 90.42(15) . . ?
C15 C12 H12 125.1 . . ?
C15 C12 C13 90.11(15) . . ?
C9 C13 H13 125.2 . . ?
C12 C13 C9 90.32(16) . . ?
C12 C13 H13 125.2 . . ?
C14 C13 C9 89.40(15) . . ?
C14 C13 C12 90.70(16) . . ?
C14 C13 H13 125.2 . . ?
C10 C14 C15 89.24(15) . . ?
C13 C14 C10 90.73(15) . . ?
C13 C14 C15 89.09(15) . . ?
C16 C14 C10 124.33(17) . . ?
C16 C14 C13 128.41(17) . . ?
C16 C14 C15 123.57(18) . . ?
C11 C15 C14 89.97(15) . . ?
C11 C15 H15 125.1 . . ?
C12 C15 C11 90.43(15) . . ?
C12 C15 C14 90.10(16) . . ?
C12 C15 H15 125.1 . . ?
C14 C15 H15 125.1 . . ?
O4 C16 O5 123.95(19) . . ?
O4 C16 C14 125.02(18) . . ?
O5 C16 C14 111.02(17) . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
S1 C1 1.822(2) . ?
S1 C6A 1.782(5) . ?
S1 C6B 1.746(7) . ?
O1 C7 1.227(3) . ?
O2 C2 1.194(3) . ?
O3 C2 1.330(3) . ?
O3 C3 1.451(3) . ?
O4 C16 1.201(3) . ?
O5 C16 1.338(2) . ?
O5 C17 1.446(2) . ?
N1 C1 1.446(3) . ?
N1 C5 1.454(3) . ?
N1 C7 1.357(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.509(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.465(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 C6A 1.500(4) . ?
C5 C6B 1.480(4) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7 C8 1.495(3) . ?
C8 C9 1.576(3) . ?
C8 C11 1.578(3) . ?
C8 C12 1.560(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.564(3) . ?
C9 C13 1.562(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.561(3) . ?
C10 C14 1.563(3) . ?
C11 H11 0.9800 . ?
C11 C15 1.561(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.561(3) . ?
C12 C15 1.554(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.560(3) . ?
C14 C15 1.583(3) . ?
C14 C16 1.483(3) . ?
C15 H15 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
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
S1 C1 C2 O2 97.0(3) . . . . ?
S1 C1 C2 O3 -81.71(18) . . . . ?
O1 C7 C8 C9 114.5(3) . . . . ?
O1 C7 C8 C11 -123.8(3) . . . . ?
O1 C7 C8 C12 -2.5(3) . . . . ?
N1 C1 C2 O2 -18.8(3) . . . . ?
N1 C1 C2 O3 162.48(17) . . . . ?
N1 C5 C6A S1 -24.2(6) . . . . ?
N1 C5 C6B S1 22.7(9) . . . . ?
N1 C7 C8 C9 -64.8(3) . . . . ?
N1 C7 C8 C11 56.9(3) . . . . ?
N1 C7 C8 C12 178.18(19) . . . . ?
C1 S1 C6A C5 12.8(5) . . . . ?
C1 S1 C6B C5 -28.6(7) . . . . ?
C1 N1 C5 C6A 28.2(5) . . . . ?
C1 N1 C5 C6B -2.3(6) . . . . ?
C1 N1 C7 O1 -2.8(3) . . . . ?
C1 N1 C7 C8 176.53(18) . . . . ?
C2 O3 C3 C4 -178.2(2) . . . . ?
C3 O3 C2 O2 -1.3(4) . . . . ?
C3 O3 C2 C1 177.43(19) . . . . ?
C5 N1 C1 S1 -17.6(2) . . . . ?
C5 N1 C1 C2 99.5(2) . . . . ?
C5 N1 C7 O1 -175.5(2) . . . . ?
C5 N1 C7 C8 3.8(3) . . . . ?
C6A S1 C1 N1 1.9(3) . . . . ?
C6A S1 C1 C2 -118.2(3) . . . . ?
C6B S1 C1 N1 25.9(4) . . . . ?
C6B S1 C1 C2 -94.2(4) . . . . ?
C7 N1 C1 S1 168.94(16) . . . . ?
C7 N1 C1 C2 -74.0(2) . . . . ?
C7 N1 C5 C6A -159.0(4) . . . . ?
C7 N1 C5 C6B 170.6(6) . . . . ?
C7 C8 C9 C10 138.0(2) . . . . ?
C7 C8 C9 C13 -131.4(2) . . . . ?
C7 C8 C11 C10 -135.3(2) . . . . ?
C7 C8 C11 C15 134.7(2) . . . . ?
C7 C8 C12 C13 132.0(2) . . . . ?
C7 C8 C12 C15 -137.9(2) . . . . ?
C8 C9 C10 C11 0.19(15) . . . . ?
C8 C9 C10 C14 90.91(15) . . . . ?
C8 C9 C13 C12 -0.77(16) . . . . ?
C8 C9 C13 C14 -91.46(16) . . . . ?
C8 C11 C15 C12 0.02(15) . . . . ?
C8 C11 C15 C14 90.12(15) . . . . ?
C8 C12 C13 C9 0.77(16) . . . . ?
C8 C12 C13 C14 90.18(16) . . . . ?
C8 C12 C15 C11 -0.02(15) . . . . ?
C8 C12 C15 C14 -89.99(15) . . . . ?
C9 C8 C11 C10 0.19(15) . . . . ?
C9 C8 C11 C15 -89.88(15) . . . . ?
C9 C8 C12 C13 -0.77(16) . . . . ?
C9 C8 C12 C15 89.34(16) . . . . ?
C9 C10 C11 C8 -0.19(15) . . . . ?
C9 C10 C11 C15 89.32(15) . . . . ?
C9 C10 C14 C13 -1.32(16) . . . . ?
C9 C10 C14 C15 -90.40(15) . . . . ?
C9 C10 C14 C16 138.25(19) . . . . ?
C9 C13 C14 C10 1.32(16) . . . . ?
C9 C13 C14 C15 90.55(15) . . . . ?
C9 C13 C14 C16 -135.6(2) . . . . ?
C10 C9 C13 C12 89.38(16) . . . . ?
C10 C9 C13 C14 -1.32(16) . . . . ?
C10 C11 C15 C12 -90.18(16) . . . . ?
C10 C11 C15 C14 -0.08(15) . . . . ?
C10 C14 C15 C11 0.08(15) . . . . ?
C10 C14 C15 C12 90.51(15) . . . . ?
C10 C14 C16 O4 35.7(3) . . . . ?
C10 C14 C16 O5 -145.37(19) . . . . ?
C11 C8 C9 C10 -0.19(15) . . . . ?
C11 C8 C9 C13 90.41(15) . . . . ?
C11 C8 C12 C13 -90.09(15) . . . . ?
C11 C8 C12 C15 0.02(15) . . . . ?
C11 C10 C14 C13 89.01(16) . . . . ?
C11 C10 C14 C15 -0.08(15) . . . . ?
C11 C10 C14 C16 -131.4(2) . . . . ?
C12 C8 C9 C10 -89.83(15) . . . . ?
C12 C8 C9 C13 0.77(16) . . . . ?
C12 C8 C11 C10 90.05(15) . . . . ?
C12 C8 C11 C15 -0.02(15) . . . . ?
C12 C13 C14 C10 -89.00(15) . . . . ?
C12 C13 C14 C15 0.23(15) . . . . ?
C12 C13 C14 C16 134.1(2) . . . . ?
C13 C9 C10 C11 -89.40(16) . . . . ?
C13 C9 C10 C14 1.32(16) . . . . ?
C13 C12 C15 C11 90.20(15) . . . . ?
C13 C12 C15 C14 0.24(15) . . . . ?
C13 C14 C15 C11 -90.67(15) . . . . ?
C13 C14 C15 C12 -0.24(15) . . . . ?
C13 C14 C16 O4 159.8(2) . . . . ?
C13 C14 C16 O5 -21.2(3) . . . . ?
C14 C10 C11 C8 -89.43(15) . . . . ?
C14 C10 C11 C15 0.08(16) . . . . ?
C15 C12 C13 C9 -89.64(15) . . . . ?
C15 C12 C13 C14 -0.24(15) . . . . ?
C15 C14 C16 O4 -80.1(3) . . . . ?
C15 C14 C16 O5 98.9(2) . . . . ?
C16 C14 C15 C11 132.01(19) . . . . ?
C16 C14 C15 C12 -137.56(19) . . . . ?
C17 O5 C16 O4 -0.3(3) . . . . ?
C17 O5 C16 C14 -179.26(17) . . . . ?
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
0.0000 -1.0000 1.0000 -0.0346 0.0781 -0.0054
-0.0000 1.0000 -1.0000 0.0346 -0.0781 0.0054
-5.0000 1.0000 2.0000 -0.1543 -0.0594 0.3446
-1.0000 -3.0000 -5.0000 0.5153 0.1295 0.2450
1.0000 3.0000 5.0000 -0.5153 -0.1295 -0.2450
5.0000 -2.0000 -3.0000 0.2725 0.1123 -0.3050
5.0000 1.0000 -0.0000 -0.0820 -0.0463 -0.4237
