#------------------------------------------------------------------------------
#$Date: 2024-07-05 21:11:11 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293296 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/15/1571547.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_1571547
loop_
_publ_author_name
'Debsharma, Tapas'
'Purwanto, Nathan S.'
'Fenimore, Logan M.'
'Mitchell, Sarah'
'Kennedy, Jayme'
'Torkelson, John M.'
_publ_section_title
;
 BiTEMPS methacrylate dynamic covalent cross-linker providing rapid
 reprocessability and extrudability of covalent adaptable networks:
 high-yield synthesis with strong selectivity for disulfide linkages
;
_journal_issue                   21
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2167
_journal_page_last               2176
_journal_paper_doi               10.1039/D4PY00160E
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C26 H44 N2 O4 S2'
_chemical_formula_sum            'C26 H44 N2 O4 S2'
_chemical_formula_weight         512.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-08 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9420(2)
_cell_length_b                   31.1363(6)
_cell_length_c                   14.2239(2)
_cell_measurement_reflns_used    31686
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      74.4200
_cell_measurement_theta_min      2.8190
_cell_volume                     5730.97(16)
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -28.00   0.50    2.25    --  -49.09 155.00 129.00  168
  2  ω    -88.00  -9.00   0.50    2.25    --  -49.09 119.00 -27.00  158
  3  ω   -120.00 -53.00   0.50    2.25    --  -49.09-155.00  91.00  134
  4  ω    -88.00  -9.00   0.50    2.25    --  -49.09 119.00 -27.00  158
  5  ω     15.00  89.00   0.50    2.25    --   49.09-119.00-112.00  148
  6  ω     59.00 121.00   0.50    2.25    --   49.09 155.00 129.00  124
  7  ω     34.00 114.00   0.50    2.25    --   49.09-155.00  91.00  160
  8  ω     34.00 132.00   0.50    8.99    --  101.75-155.00  91.00  196
  9  ω     59.00 162.00   0.50    8.99    --  101.75 155.00 129.00  206
 10  ω     44.00 104.00   0.50    8.99    --  101.75-119.00-112.00  120
 11  ω    102.00 127.00   0.50    8.99    --  101.75 119.00 -27.00   50
 12  ω   -146.00 -78.00   0.50    8.99    -- -103.00-119.00-112.00  136
 13  ω   -109.00 -65.00   0.50    8.99    -- -103.00 119.00 -27.00   88
 14  ω   -132.00 -32.00   0.50    8.99    -- -103.00 155.00 129.00  200
 15  ω    -30.00  23.00   0.50    2.25    --  -49.09  19.00-180.00  106
 16  ω    -30.00  21.00   0.50    2.25    --  -49.09  19.00 -90.00  102
 17  ω    -27.00  23.00   0.50    2.25    --  -49.09  19.00 -30.00  100
 18  ω   -116.00 -84.00   0.50    2.25    --  -49.09-125.00 -60.00   64
 19  ω    -38.00  23.00   0.50    2.25    --  -49.09  37.00-150.00  122
 20  ω    -29.00  24.00   0.50    2.25    --  -49.09  19.00  60.00  106
 21  ω    -21.00  37.00   0.50    2.25    --   49.09 -19.00-150.00  116
 22  ω     33.00  58.00   0.50    2.25    --   49.09-125.00 120.00   50
 23  ω     31.00  57.00   0.50    8.99    --  101.75 -45.00  90.00   52
 24  ω     31.00  56.00   0.50    8.99    --  101.75 -45.00  30.00   50
 25  ω     30.00  57.00   0.50    8.99    --  101.75 -45.00  60.00   54
 26  ω     95.00 133.00   0.50    8.99    --  101.75  15.00 -90.00   76
 27  ω    149.00 174.00   0.50    8.99    --  101.75  15.00 -90.00   50
 28  ω     30.00  74.00   0.50    8.99    --  101.75 -94.00 -60.00   88
 29  ω     94.00 121.00   0.50    8.99    --  101.75  15.00  90.00   54
 30  ω     30.00  56.00   0.50    8.99    --  101.75 -45.00 -60.00   52
 31  ω     31.00  73.00   0.50    8.99    --  101.75 -61.00  30.00   84
 32  ω     74.00 106.00   0.50    8.99    --  101.75 -94.00  30.00   64
 33  ω    137.00 174.00   0.50    8.99    --  101.75  15.00  90.00   74
 34  ω     34.00  72.00   0.50    8.99    --  101.75-125.00  30.00   76
 35  ω     72.00 101.00   0.50    8.99    --  101.75 -94.00 -90.00   58
 36  ω     36.00  68.00   0.50    8.99    --  101.75 -94.00 -90.00   64
 37  ω    102.00 130.00   0.50    8.99    --  101.75-155.00  91.00   56
 38  ω     94.00 171.00   0.50    8.99    --  101.75 125.00   0.00  154
 39  ω     33.00  95.00   0.50    8.99    --  101.75-125.00  90.00  124
 40  ω     34.00  73.00   0.50    8.99    --  101.75 -61.00 120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1103294000
_diffrn_orient_matrix_UB_12      0.0167945000
_diffrn_orient_matrix_UB_13      -0.0190112000
_diffrn_orient_matrix_UB_21      -0.0370245000
_diffrn_orient_matrix_UB_22      -0.0462150000
_diffrn_orient_matrix_UB_23      -0.0198472000
_diffrn_orient_matrix_UB_31      -0.0250121000
_diffrn_orient_matrix_UB_32      -0.0056525000
_diffrn_orient_matrix_UB_33      0.1047548000
_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  0.0802
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            82193
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.046
_diffrn_reflns_theta_min         2.838
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       needle
_exptl_crystal_F_000             2224
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0681
_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)+(0.0324P)²+14.7953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8956
_reflns_number_total             11460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4py00160e2.cif
_cod_data_source_block           cx3242
_cod_depositor_comments
'Adding full bibliography for 1571547--1571550.cif.'
_cod_database_code               1571547
_shelx_shelxl_version_number     2019/1
_chemical_oxdiff_formula         C26H44N2O4S2
_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   0.985
_shelx_estimated_absorpt_t_min   0.708
_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
2.a Ternary CH refined with riding coordinates:
 C5(H5), C16(H16), C5A(H5A), C16A(H16A)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C15(H15A,H15B), C17(H17A,H17B), C6A(H6AA,H6AB),
 C9A(H9AA,H9AB), C15A(H15C,H15D), C17A(H17C,H17D)
2.c X=CH2 refined with riding coordinates:
 C3(H3A,H3B), C26(H26A,H26B), C1A(H1AA,H1AB), C26A(H26C,H26D)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C3A(H3AA,H3AB,H3AC),
 C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F), C13A(H13D,
 H13E,H13F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F),
 C22A(H22D,H22E,H22F), C25A(H25D,H25E,H25F)
;
_olex2_date_sample_data_collection 2023-10-19
_olex2_date_sample_submission    2023-10-18
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_original_sample_id cx3242
_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 1.763
_oxdiff_exptl_absorpt_empirical_full_min 0.651
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.13850(6) 0.27207(3) 0.90888(6) 0.03114(19) Uani 1 1 d . . . . .
S2 S 0.23471(6) 0.32414(3) 0.93093(6) 0.0335(2) Uani 1 1 d . . . . .
O1 O 0.3564(2) 0.13335(9) 0.7158(2) 0.0477(7) Uani 1 1 d . . . . .
O2 O 0.2471(3) 0.08793(14) 0.6486(3) 0.0826(12) Uani 1 1 d . . . . .
O3 O 0.24380(18) 0.42923(8) 0.58688(17) 0.0364(6) Uani 1 1 d . . . . .
O4 O 0.4006(2) 0.46047(9) 0.58234(19) 0.0439(6) Uani 1 1 d . . . . .
N1 N 0.2038(2) 0.23355(9) 0.85047(18) 0.0298(6) Uani 1 1 d . . . . .
N2 N 0.2375(2) 0.35368(10) 0.8307(2) 0.0313(6) Uani 1 1 d . . . . .
C1 C 0.4116(5) 0.04056(19) 0.5721(4) 0.0795(17) Uani 1 1 d . . . . .
H1A H 0.478783 0.030426 0.550288 0.119 Uiso 1 1 calc R U . . .
H1B H 0.371152 0.051703 0.518653 0.119 Uiso 1 1 calc R U . . .
H1C H 0.374385 0.016682 0.601000 0.119 Uiso 1 1 calc R U . . .
C2 C 0.4270(3) 0.07390(14) 0.6398(3) 0.0507(11) Uani 1 1 d . . . . .
C3 C 0.5194(4) 0.0825(2) 0.6822(5) 0.111(3) Uani 1 1 d . . . . .
H3A H 0.578504 0.065955 0.667361 0.133 Uiso 1 1 calc R U . . .
H3B H 0.524886 0.105176 0.726823 0.133 Uiso 1 1 calc R U . . .
C4 C 0.3341(3) 0.09788(15) 0.6685(3) 0.0477(10) Uani 1 1 d . . . . .
C5 C 0.2743(3) 0.15610(13) 0.7637(3) 0.0372(8) Uani 1 1 d . . . . .
H5 H 0.216659 0.135987 0.778876 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2345(3) 0.19313(13) 0.7052(2) 0.0372(8) Uani 1 1 d . . . . .
H6A H 0.202074 0.181816 0.646747 0.045 Uiso 1 1 calc R U . . .
H6B H 0.293398 0.211519 0.687228 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1551(3) 0.22055(12) 0.7578(2) 0.0318(7) Uani 1 1 d . . . . .
C8 C 0.2536(2) 0.20019(12) 0.9125(2) 0.0310(7) Uani 1 1 d . . . . .
C9 C 0.3249(3) 0.17274(13) 0.8528(3) 0.0369(8) Uani 1 1 d . . . . .
H9A H 0.386060 0.190025 0.835999 0.044 Uiso 1 1 calc R U . . .
H9B H 0.349391 0.148013 0.890778 0.044 Uiso 1 1 calc R U . . .
C10 C 0.0526(3) 0.19622(13) 0.7678(3) 0.0384(8) Uani 1 1 d . . . . .
H10A H 0.066238 0.167550 0.793567 0.058 Uiso 1 1 calc R U . . .
H10B H 0.018695 0.193540 0.705958 0.058 Uiso 1 1 calc R U . . .
H10C H 0.007457 0.212054 0.810248 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1329(3) 0.26096(13) 0.6996(2) 0.0404(9) Uani 1 1 d . . . . .
H11A H 0.075626 0.276844 0.727425 0.061 Uiso 1 1 calc R U . . .
H11B H 0.114274 0.252746 0.635055 0.061 Uiso 1 1 calc R U . . .
H11C H 0.194693 0.279155 0.699218 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1752(3) 0.17229(13) 0.9646(2) 0.0362(8) Uani 1 1 d . . . . .
H12A H 0.127207 0.190821 0.998459 0.054 Uiso 1 1 calc R U . . .
H12B H 0.211853 0.153616 1.009503 0.054 Uiso 1 1 calc R U . . .
H12C H 0.136540 0.154631 0.919161 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3231(3) 0.22251(13) 0.9863(2) 0.0373(8) Uani 1 1 d . . . . .
H13A H 0.362799 0.200861 1.021473 0.056 Uiso 1 1 calc R U . . .
H13B H 0.280167 0.238857 1.029678 0.056 Uiso 1 1 calc R U . . .
H13C H 0.370712 0.242063 0.954719 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1606(3) 0.38972(12) 0.8243(2) 0.0324(8) Uani 1 1 d . . . . .
C15 C 0.1571(3) 0.40582(12) 0.7223(2) 0.0329(8) Uani 1 1 d . . . . .
H15A H 0.125058 0.383432 0.681853 0.040 Uiso 1 1 calc R U . . .
H15B H 0.112701 0.431688 0.718528 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2621(3) 0.41666(12) 0.6850(2) 0.0336(8) Uani 1 1 d . . . . .
H16 H 0.293809 0.440898 0.721456 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3305(3) 0.37729(12) 0.6902(2) 0.0332(8) Uani 1 1 d . . . . .
H17A H 0.399557 0.384759 0.666058 0.040 Uiso 1 1 calc R U . . .
H17B H 0.300781 0.354769 0.648693 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3432(2) 0.35903(12) 0.7902(2) 0.0332(8) Uani 1 1 d . . . . .
C19 C 0.0531(3) 0.37217(13) 0.8456(3) 0.0404(9) Uani 1 1 d . . . . .
H19A H 0.039195 0.346853 0.806490 0.061 Uiso 1 1 calc R U . . .
H19B H 0.001077 0.394284 0.831911 0.061 Uiso 1 1 calc R U . . .
H19C H 0.050050 0.364143 0.912144 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1827(3) 0.42681(13) 0.8927(3) 0.0429(9) Uani 1 1 d . . . . .
H20A H 0.193802 0.415340 0.956228 0.064 Uiso 1 1 calc R U . . .
H20B H 0.123767 0.446564 0.892510 0.064 Uiso 1 1 calc R U . . .
H20C H 0.244759 0.442226 0.873053 0.064 Uiso 1 1 calc R U . . .
C21 C 0.4145(3) 0.38823(14) 0.8499(3) 0.0419(9) Uani 1 1 d . . . . .
H21A H 0.389872 0.417945 0.845726 0.063 Uiso 1 1 calc R U . . .
H21B H 0.485080 0.386558 0.826280 0.063 Uiso 1 1 calc R U . . .
H21C H 0.413785 0.378752 0.915543 0.063 Uiso 1 1 calc R U . . .
C22 C 0.3953(3) 0.31536(13) 0.7824(3) 0.0398(9) Uani 1 1 d . . . . .
H22A H 0.417419 0.305621 0.845043 0.060 Uiso 1 1 calc R U . . .
H22B H 0.455610 0.317730 0.741939 0.060 Uiso 1 1 calc R U . . .
H22C H 0.346349 0.294621 0.755106 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3197(3) 0.45117(12) 0.5443(3) 0.0368(8) Uani 1 1 d . . . . .
C24 C 0.2913(3) 0.46165(13) 0.4439(3) 0.0450(9) Uani 1 1 d . . . . .
C25 C 0.1863(4) 0.45696(17) 0.4138(3) 0.0636(14) Uani 1 1 d . . . . .
H25A H 0.166912 0.426563 0.415995 0.095 Uiso 1 1 calc R U . . .
H25B H 0.178189 0.467635 0.349308 0.095 Uiso 1 1 calc R U . . .
H25C H 0.141718 0.473467 0.455507 0.095 Uiso 1 1 calc R U . . .
C26 C 0.3705(4) 0.47589(15) 0.3874(3) 0.0564(12) Uani 1 1 d . . . . .
H26A H 0.356548 0.483342 0.323692 0.068 Uiso 1 1 calc R U . . .
H26B H 0.438816 0.478200 0.412411 0.068 Uiso 1 1 calc R U . . .
S1A S 0.64105(6) 0.27157(3) 0.42742(5) 0.02823(18) Uani 1 1 d . . . . .
S2A S 0.73217(6) 0.32482(3) 0.40512(5) 0.02968(18) Uani 1 1 d . . . . .
O1A O 0.86259(19) 0.13252(8) 0.62693(17) 0.0382(6) Uani 1 1 d . . . . .
O2A O 0.7466(2) 0.08714(12) 0.6831(3) 0.0752(11) Uani 1 1 d . . . . .
O3A O 0.74108(17) 0.42698(8) 0.75198(15) 0.0315(5) Uani 1 1 d . . . . .
O4A O 0.89142(19) 0.46330(9) 0.75803(18) 0.0408(6) Uani 1 1 d . . . . .
N1A N 0.7108(2) 0.23409(9) 0.48812(18) 0.0275(6) Uani 1 1 d . . . . .
N2A N 0.7354(2) 0.35445(9) 0.50480(19) 0.0286(6) Uani 1 1 d . . . . .
C1A C 1.0182(3) 0.08023(16) 0.6870(3) 0.0572(12) Uani 1 1 d . . . . .
H1AA H 1.031394 0.103953 0.646933 0.069 Uiso 1 1 calc R U . . .
H1AB H 1.073993 0.063387 0.710779 0.069 Uiso 1 1 calc R U . . .
C2A C 0.9225(3) 0.07067(13) 0.7095(3) 0.0402(9) Uani 1 1 d . . . . .
C3A C 0.8931(4) 0.03272(14) 0.7673(3) 0.0514(11) Uani 1 1 d . . . . .
H3AA H 0.955416 0.016572 0.785172 0.077 Uiso 1 1 calc R U . . .
H3AB H 0.846468 0.014186 0.730556 0.077 Uiso 1 1 calc R U . . .
H3AC H 0.858237 0.042475 0.824054 0.077 Uiso 1 1 calc R U . . .
C4A C 0.8345(3) 0.09682(13) 0.6727(3) 0.0400(9) Uani 1 1 d . . . . .
C5A C 0.7824(3) 0.15632(12) 0.5758(2) 0.0312(7) Uani 1 1 d . . . . .
H5A H 0.724487 0.136656 0.557165 0.037 Uiso 1 1 calc R U . . .
C6A C 0.7419(3) 0.19315(12) 0.6341(2) 0.0320(7) Uani 1 1 d . . . . .
H6AA H 0.800638 0.211437 0.654788 0.038 Uiso 1 1 calc R U . . .
H6AB H 0.709002 0.181501 0.691052 0.038 Uiso 1 1 calc R U . . .
C7A C 0.6629(3) 0.22088(12) 0.5793(2) 0.0309(7) Uani 1 1 d . . . . .
C8A C 0.7620(2) 0.20105(11) 0.4279(2) 0.0279(7) Uani 1 1 d . . . . .
C9A C 0.8339(3) 0.17361(12) 0.4900(2) 0.0315(7) Uani 1 1 d . . . . .
H9AA H 0.859943 0.149270 0.452443 0.038 Uiso 1 1 calc R U . . .
H9AB H 0.894117 0.191204 0.509952 0.038 Uiso 1 1 calc R U . . .
C10A C 0.5601(3) 0.19656(13) 0.5670(3) 0.0368(8) Uani 1 1 d . . . . .
H10D H 0.573500 0.167826 0.541878 0.055 Uiso 1 1 calc R U . . .
H10E H 0.514760 0.212327 0.523294 0.055 Uiso 1 1 calc R U . . .
H10F H 0.526619 0.194033 0.628059 0.055 Uiso 1 1 calc R U . . .
C11A C 0.6410(3) 0.26087(12) 0.6377(2) 0.0369(8) Uani 1 1 d . . . . .
H11D H 0.702279 0.279372 0.639125 0.055 Uiso 1 1 calc R U . . .
H11E H 0.624133 0.252344 0.702015 0.055 Uiso 1 1 calc R U . . .
H11F H 0.582603 0.276568 0.609638 0.055 Uiso 1 1 calc R U . . .
C12A C 0.8308(3) 0.22395(12) 0.3568(2) 0.0339(8) Uani 1 1 d . . . . .
H12D H 0.787389 0.240007 0.311938 0.051 Uiso 1 1 calc R U . . .
H12E H 0.871634 0.202640 0.322888 0.051 Uiso 1 1 calc R U . . .
H12F H 0.877317 0.243832 0.390065 0.051 Uiso 1 1 calc R U . . .
C13A C 0.6842(3) 0.17297(12) 0.3731(2) 0.0324(7) Uani 1 1 d . . . . .
H13D H 0.643824 0.155951 0.417398 0.049 Uiso 1 1 calc R U . . .
H13E H 0.721419 0.153687 0.331092 0.049 Uiso 1 1 calc R U . . .
H13F H 0.637579 0.191367 0.335967 0.049 Uiso 1 1 calc R U . . .
C14A C 0.8418(2) 0.36108(11) 0.5462(2) 0.0284(7) Uani 1 1 d . . . . .
C15A C 0.8297(2) 0.37832(11) 0.6468(2) 0.0289(7) Uani 1 1 d . . . . .
H15C H 0.803097 0.354982 0.687052 0.035 Uiso 1 1 calc R U . . .
H15D H 0.898560 0.386698 0.671992 0.035 Uiso 1 1 calc R U . . .
C16A C 0.7577(2) 0.41654(11) 0.6530(2) 0.0292(7) Uani 1 1 d . . . . .
H16A H 0.786276 0.441802 0.618695 0.035 Uiso 1 1 calc R U . . .
C17A C 0.6524(2) 0.40435(11) 0.6140(2) 0.0294(7) Uani 1 1 d . . . . .
H17C H 0.605643 0.429388 0.618643 0.035 Uiso 1 1 calc R U . . .
H17D H 0.623612 0.380940 0.652636 0.035 Uiso 1 1 calc R U . . .
C18A C 0.6558(2) 0.38959(11) 0.5109(2) 0.0282(7) Uani 1 1 d . . . . .
C19A C 0.8973(3) 0.31794(12) 0.5536(3) 0.0353(8) Uani 1 1 d . . . . .
H19D H 0.850513 0.296463 0.579783 0.053 Uiso 1 1 calc R U . . .
H19E H 0.958327 0.320875 0.594904 0.053 Uiso 1 1 calc R U . . .
H19F H 0.918870 0.308793 0.491014 0.053 Uiso 1 1 calc R U . . .
C20A C 0.9096(3) 0.39150(13) 0.4889(3) 0.0373(8) Uani 1 1 d . . . . .
H20D H 0.908723 0.382466 0.422904 0.056 Uiso 1 1 calc R U . . .
H20E H 0.980711 0.390621 0.513709 0.056 Uiso 1 1 calc R U . . .
H20F H 0.882821 0.420848 0.493540 0.056 Uiso 1 1 calc R U . . .
C21A C 0.6744(3) 0.42752(12) 0.4442(2) 0.0361(8) Uani 1 1 d . . . . .
H21D H 0.737201 0.442839 0.464149 0.054 Uiso 1 1 calc R U . . .
H21E H 0.615295 0.447147 0.445902 0.054 Uiso 1 1 calc R U . . .
H21F H 0.682694 0.416758 0.380026 0.054 Uiso 1 1 calc R U . . .
C22A C 0.5491(2) 0.37096(12) 0.4867(3) 0.0342(8) Uani 1 1 d . . . . .
H22D H 0.545694 0.363605 0.419778 0.051 Uiso 1 1 calc R U . . .
H22E H 0.495800 0.392276 0.500634 0.051 Uiso 1 1 calc R U . . .
H22F H 0.537645 0.345074 0.524345 0.051 Uiso 1 1 calc R U . . .
C23A C 0.8157(3) 0.44974(11) 0.7965(2) 0.0320(7) Uani 1 1 d . . . . .
C24A C 0.7953(3) 0.45558(12) 0.8989(3) 0.0394(9) Uani 1 1 d . . . . .
C25A C 0.8786(4) 0.47821(17) 0.9531(3) 0.0572(12) Uani 1 1 d . . . . .
H25D H 0.942643 0.461531 0.950295 0.086 Uiso 1 1 calc R U . . .
H25E H 0.858016 0.481261 1.018784 0.086 Uiso 1 1 calc R U . . .
H25F H 0.889735 0.506716 0.925872 0.086 Uiso 1 1 calc R U . . .
C26A C 0.7082(4) 0.44206(14) 0.9363(3) 0.0536(11) Uani 1 1 d . . . . .
H26C H 0.696032 0.446583 1.001180 0.064 Uiso 1 1 calc R U . . .
H26D H 0.657918 0.427817 0.898177 0.064 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0038
0 1 0 0.0038
0 0 1 0.0958
0 0 -1 0.0958
-1 -1 0 0.0078
1 1 0 0.0078
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 S1 S2 109.02(11) . . ?
N2 S2 S1 108.58(11) . . ?
C4 O1 C5 119.3(3) . . ?
C23 O3 C16 117.1(3) . . ?
C7 N1 S1 114.4(2) . . ?
C8 N1 S1 114.5(2) . . ?
C8 N1 C7 119.9(3) . . ?
C14 N2 S2 115.6(2) . . ?
C14 N2 C18 120.1(3) . . ?
C18 N2 S2 114.5(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C4 116.6(4) . . ?
C3 C2 C1 123.8(5) . . ?
C3 C2 C4 119.5(5) . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
O1 C4 C2 112.9(4) . . ?
O2 C4 O1 122.2(4) . . ?
O2 C4 C2 124.7(4) . . ?
O1 C5 H5 110.4 . . ?
O1 C5 C6 111.0(3) . . ?
O1 C5 C9 104.5(3) . . ?
C6 C5 H5 110.4 . . ?
C6 C5 C9 109.9(3) . . ?
C9 C5 H5 110.4 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C5 C6 C7 112.4(3) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
N1 C7 C6 107.5(3) . . ?
N1 C7 C10 113.7(3) . . ?
N1 C7 C11 108.9(3) . . ?
C10 C7 C6 110.9(3) . . ?
C11 C7 C6 108.3(3) . . ?
C11 C7 C10 107.5(3) . . ?
N1 C8 C9 108.5(3) . . ?
N1 C8 C12 113.2(3) . . ?
N1 C8 C13 109.2(3) . . ?
C9 C8 C12 111.2(3) . . ?
C9 C8 C13 106.4(3) . . ?
C12 C8 C13 108.1(3) . . ?
C5 C9 C8 113.7(3) . . ?
C5 C9 H9A 108.8 . . ?
C5 C9 H9B 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 108.1(3) . . ?
N2 C14 C19 109.0(3) . . ?
N2 C14 C20 114.1(3) . . ?
C19 C14 C15 106.9(3) . . ?
C19 C14 C20 107.7(3) . . ?
C20 C14 C15 110.9(3) . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 113.2(3) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
O3 C16 C15 105.2(3) . . ?
O3 C16 H16 110.6 . . ?
O3 C16 C17 110.4(3) . . ?
C15 C16 H16 110.6 . . ?
C15 C16 C17 109.4(3) . . ?
C17 C16 H16 110.6 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C16 C17 C18 113.5(3) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
N2 C18 C17 108.1(3) . . ?
N2 C18 C21 113.3(3) . . ?
N2 C18 C22 109.6(3) . . ?
C17 C18 C21 110.2(3) . . ?
C22 C18 C17 107.7(3) . . ?
C22 C18 C21 107.8(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 111.6(3) . . ?
O4 C23 O3 123.6(3) . . ?
O4 C23 C24 124.8(3) . . ?
C25 C24 C23 118.6(4) . . ?
C26 C24 C23 116.6(4) . . ?
C26 C24 C25 124.8(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 120.0 . . ?
C24 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
N1A S1A S2A 109.24(10) . . ?
N2A S2A S1A 108.40(11) . . ?
C4A O1A C5A 117.8(3) . . ?
C23A O3A C16A 116.9(3) . . ?
C7A N1A S1A 113.7(2) . . ?
C8A N1A S1A 114.6(2) . . ?
C8A N1A C7A 119.8(3) . . ?
C14A N2A S2A 114.4(2) . . ?
C14A N2A C18A 120.0(3) . . ?
C18A N2A S2A 115.9(2) . . ?
H1AA C1A H1AB 120.0 . . ?
C2A C1A H1AA 120.0 . . ?
C2A C1A H1AB 120.0 . . ?
C1A C2A C3A 124.2(4) . . ?
C1A C2A C4A 120.5(4) . . ?
C4A C2A C3A 115.2(4) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
O1A C4A C2A 114.3(3) . . ?
O2A C4A O1A 122.6(4) . . ?
O2A C4A C2A 123.1(4) . . ?
O1A C5A H5A 110.2 . . ?
O1A C5A C6A 111.2(3) . . ?
O1A C5A C9A 105.4(3) . . ?
C6A C5A H5A 110.2 . . ?
C9A C5A H5A 110.2 . . ?
C9A C5A C6A 109.6(3) . . ?
C5A C6A H6AA 109.1 . . ?
C5A C6A H6AB 109.1 . . ?
C5A C6A C7A 112.3(3) . . ?
H6AA C6A H6AB 107.9 . . ?
C7A C6A H6AA 109.1 . . ?
C7A C6A H6AB 109.1 . . ?
N1A C7A C6A 108.1(3) . . ?
N1A C7A C10A 113.9(3) . . ?
N1A C7A C11A 109.2(3) . . ?
C10A C7A C6A 110.3(3) . . ?
C11A C7A C6A 108.0(3) . . ?
C11A C7A C10A 107.2(3) . . ?
N1A C8A C9A 108.9(3) . . ?
N1A C8A C12A 108.9(3) . . ?
N1A C8A C13A 112.8(3) . . ?
C9A C8A C12A 106.6(3) . . ?
C9A C8A C13A 111.2(3) . . ?
C12A C8A C13A 108.2(3) . . ?
C5A C9A C8A 113.3(3) . . ?
C5A C9A H9AA 108.9 . . ?
C5A C9A H9AB 108.9 . . ?
C8A C9A H9AA 108.9 . . ?
C8A C9A H9AB 108.9 . . ?
H9AA C9A H9AB 107.7 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7A C11A H11D 109.5 . . ?
C7A C11A H11E 109.5 . . ?
C7A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C8A C12A H12D 109.5 . . ?
C8A C12A H12E 109.5 . . ?
C8A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C8A C13A H13D 109.5 . . ?
C8A C13A H13E 109.5 . . ?
C8A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
N2A C14A C15A 107.8(2) . . ?
N2A C14A C19A 109.5(3) . . ?
N2A C14A C20A 113.9(3) . . ?
C19A C14A C15A 107.3(3) . . ?
C19A C14A C20A 107.9(3) . . ?
C20A C14A C15A 110.3(3) . . ?
C14A C15A H15C 108.8 . . ?
C14A C15A H15D 108.8 . . ?
H15C C15A H15D 107.7 . . ?
C16A C15A C14A 113.6(3) . . ?
C16A C15A H15C 108.8 . . ?
C16A C15A H15D 108.8 . . ?
O3A C16A C15A 109.3(3) . . ?
O3A C16A H16A 110.9 . . ?
O3A C16A C17A 105.3(2) . . ?
C15A C16A H16A 110.9 . . ?
C17A C16A C15A 109.4(3) . . ?
C17A C16A H16A 110.9 . . ?
C16A C17A H17C 109.0 . . ?
C16A C17A H17D 109.0 . . ?
C16A C17A C18A 112.7(3) . . ?
H17C C17A H17D 107.8 . . ?
C18A C17A H17C 109.0 . . ?
C18A C17A H17D 109.0 . . ?
N2A C18A C17A 107.6(3) . . ?
N2A C18A C21A 114.1(3) . . ?
N2A C18A C22A 109.1(3) . . ?
C21A C18A C17A 111.5(3) . . ?
C22A C18A C17A 106.8(3) . . ?
C22A C18A C21A 107.6(3) . . ?
C14A C19A H19D 109.5 . . ?
C14A C19A H19E 109.5 . . ?
C14A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C14A C20A H20D 109.5 . . ?
C14A C20A H20E 109.5 . . ?
C14A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18A C21A H21D 109.5 . . ?
C18A C21A H21E 109.5 . . ?
C18A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C18A C22A H22D 109.5 . . ?
C18A C22A H22E 109.5 . . ?
C18A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
O3A C23A C24A 112.6(3) . . ?
O4A C23A O3A 123.5(3) . . ?
O4A C23A C24A 123.9(3) . . ?
C25A C24A C23A 115.0(3) . . ?
C26A C24A C23A 121.2(4) . . ?
C26A C24A C25A 123.8(4) . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24A C26A H26C 120.0 . . ?
C24A C26A H26D 120.0 . . ?
H26C C26A H26D 120.0 . . ?
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 S2 2.0650(13) . ?
S1 N1 1.693(3) . ?
S2 N2 1.698(3) . ?
O1 C4 1.323(5) . ?
O1 C5 1.456(4) . ?
O2 C4 1.197(5) . ?
O3 C16 1.465(4) . ?
O3 C23 1.349(4) . ?
O4 C23 1.206(5) . ?
N1 C7 1.508(4) . ?
N1 C8 1.502(4) . ?
N2 C14 1.502(4) . ?
N2 C18 1.503(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.427(7) . ?
C2 C3 1.357(7) . ?
C2 C4 1.480(6) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C5 H5 1.0000 . ?
C5 C6 1.508(5) . ?
C5 C9 1.508(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.540(5) . ?
C7 C10 1.536(5) . ?
C7 C11 1.530(5) . ?
C8 C9 1.526(5) . ?
C8 C12 1.536(5) . ?
C8 C13 1.537(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.535(5) . ?
C14 C19 1.530(5) . ?
C14 C20 1.534(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.506(5) . ?
C16 H16 1.0000 . ?
C16 C17 1.513(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.538(5) . ?
C18 C21 1.540(5) . ?
C18 C22 1.522(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.505(5) . ?
C24 C25 1.425(6) . ?
C24 C26 1.385(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9500 . ?
S1A S2A 2.0623(12) . ?
S1A N1A 1.702(3) . ?
S2A N2A 1.691(3) . ?
O1A C4A 1.341(5) . ?
O1A C5A 1.459(4) . ?
O2A C4A 1.188(5) . ?
O3A C16A 1.464(4) . ?
O3A C23A 1.347(4) . ?
O4A C23A 1.206(4) . ?
N1A C7A 1.504(4) . ?
N1A C8A 1.499(4) . ?
N2A C14A 1.503(4) . ?
N2A C18A 1.506(4) . ?
C1A H1AA 0.9500 . ?
C1A H1AB 0.9500 . ?
C1A C2A 1.318(6) . ?
C2A C3A 1.492(6) . ?
C2A C4A 1.489(5) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C5A H5A 1.0000 . ?
C5A C6A 1.514(5) . ?
C5A C9A 1.500(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.541(5) . ?
C7A C10A 1.538(5) . ?
C7A C11A 1.526(5) . ?
C8A C9A 1.533(4) . ?
C8A C12A 1.535(5) . ?
C8A C13A 1.536(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A C15A 1.539(4) . ?
C14A C19A 1.526(5) . ?
C14A C20A 1.535(5) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.515(5) . ?
C16A H16A 1.0000 . ?
C16A C17A 1.511(4) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.537(5) . ?
C18A C21A 1.537(5) . ?
C18A C22A 1.531(4) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A C24A 1.496(5) . ?
C24A C25A 1.492(5) . ?
C24A C26A 1.322(6) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26C 0.9500 . ?
C26A H26D 0.9500 . ?
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
C3 H3A O2A 0.95 2.28 2.944(6) 126.3 . 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
S1 S2 N2 C14 92.8(2) . . . . ?
S1 S2 N2 C18 -121.2(2) . . . . ?
S1 N1 C7 C6 168.1(2) . . . . ?
S1 N1 C7 C10 -68.8(3) . . . . ?
S1 N1 C7 C11 51.0(3) . . . . ?
S1 N1 C8 C9 -169.9(2) . . . . ?
S1 N1 C8 C12 66.1(3) . . . . ?
S1 N1 C8 C13 -54.4(3) . . . . ?
S2 S1 N1 C7 -121.6(2) . . . . ?
S2 S1 N1 C8 94.5(2) . . . . ?
S2 N2 C14 C15 -167.2(2) . . . . ?
S2 N2 C14 C19 -51.4(3) . . . . ?
S2 N2 C14 C20 69.0(3) . . . . ?
S2 N2 C18 C17 167.6(2) . . . . ?
S2 N2 C18 C21 -70.0(4) . . . . ?
S2 N2 C18 C22 50.4(3) . . . . ?
O1 C5 C6 C7 -174.4(3) . . . . ?
O1 C5 C9 C8 176.8(3) . . . . ?
O3 C16 C17 C18 -173.4(3) . . . . ?
O3 C23 C24 C25 14.1(5) . . . . ?
O3 C23 C24 C26 -166.8(4) . . . . ?
O4 C23 C24 C25 -166.9(4) . . . . ?
O4 C23 C24 C26 12.2(6) . . . . ?
N1 C8 C9 C5 -49.8(4) . . . . ?
N2 C14 C15 C16 -52.3(4) . . . . ?
C1 C2 C4 O1 -167.1(4) . . . . ?
C1 C2 C4 O2 9.9(7) . . . . ?
C3 C2 C4 O1 16.9(7) . . . . ?
C3 C2 C4 O2 -166.1(6) . . . . ?
C4 O1 C5 C6 -97.9(4) . . . . ?
C4 O1 C5 C9 143.6(4) . . . . ?
C5 O1 C4 O2 14.3(7) . . . . ?
C5 O1 C4 C2 -168.7(3) . . . . ?
C5 C6 C7 N1 53.4(4) . . . . ?
C5 C6 C7 C10 -71.3(4) . . . . ?
C5 C6 C7 C11 170.9(3) . . . . ?
C6 C5 C9 C8 57.6(4) . . . . ?
C7 N1 C8 C9 48.3(4) . . . . ?
C7 N1 C8 C12 -75.7(4) . . . . ?
C7 N1 C8 C13 163.8(3) . . . . ?
C8 N1 C7 C6 -50.1(4) . . . . ?
C8 N1 C7 C10 73.0(4) . . . . ?
C8 N1 C7 C11 -167.2(3) . . . . ?
C9 C5 C6 C7 -59.3(4) . . . . ?
C12 C8 C9 C5 75.3(4) . . . . ?
C13 C8 C9 C5 -167.2(3) . . . . ?
C14 N2 C18 C17 -48.2(4) . . . . ?
C14 N2 C18 C21 74.3(4) . . . . ?
C14 N2 C18 C22 -165.3(3) . . . . ?
C14 C15 C16 O3 177.4(3) . . . . ?
C14 C15 C16 C17 58.8(4) . . . . ?
C15 C16 C17 C18 -58.1(4) . . . . ?
C16 O3 C23 O4 0.5(5) . . . . ?
C16 O3 C23 C24 179.5(3) . . . . ?
C16 C17 C18 N2 50.8(4) . . . . ?
C16 C17 C18 C21 -73.5(4) . . . . ?
C16 C17 C18 C22 169.2(3) . . . . ?
C18 N2 C14 C15 48.9(4) . . . . ?
C18 N2 C14 C19 164.8(3) . . . . ?
C18 N2 C14 C20 -74.9(4) . . . . ?
C19 C14 C15 C16 -169.5(3) . . . . ?
C20 C14 C15 C16 73.4(4) . . . . ?
C23 O3 C16 C15 162.9(3) . . . . ?
C23 O3 C16 C17 -79.2(4) . . . . ?
S1A S2A N2A C14A 120.8(2) . . . . ?
S1A S2A N2A C18A -92.9(2) . . . . ?
S1A N1A C7A C6A -170.5(2) . . . . ?
S1A N1A C7A C10A 66.5(3) . . . . ?
S1A N1A C7A C11A -53.3(3) . . . . ?
S1A N1A C8A C9A 172.0(2) . . . . ?
S1A N1A C8A C12A 56.1(3) . . . . ?
S1A N1A C8A C13A -64.1(3) . . . . ?
S2A S1A N1A C7A 122.5(2) . . . . ?
S2A S1A N1A C8A -94.5(2) . . . . ?
S2A N2A C14A C15A -166.2(2) . . . . ?
S2A N2A C14A C19A -49.8(3) . . . . ?
S2A N2A C14A C20A 71.1(3) . . . . ?
S2A N2A C18A C17A 165.3(2) . . . . ?
S2A N2A C18A C21A -70.4(3) . . . . ?
S2A N2A C18A C22A 49.9(3) . . . . ?
O1A C5A C6A C7A 175.8(3) . . . . ?
O1A C5A C9A C8A -178.3(3) . . . . ?
O3A C16A C17A C18A -176.5(3) . . . . ?
O3A C23A C24A C25A 176.4(3) . . . . ?
O3A C23A C24A C26A -4.8(5) . . . . ?
O4A C23A C24A C25A -2.6(6) . . . . ?
O4A C23A C24A C26A 176.3(4) . . . . ?
N1A C8A C9A C5A 50.6(4) . . . . ?
N2A C14A C15A C16A -50.8(4) . . . . ?
C1A C2A C4A O1A -8.0(6) . . . . ?
C1A C2A C4A O2A 172.3(5) . . . . ?
C3A C2A C4A O1A 175.3(3) . . . . ?
C3A C2A C4A O2A -4.4(6) . . . . ?
C4A O1A C5A C6A 96.6(4) . . . . ?
C4A O1A C5A C9A -144.7(3) . . . . ?
C5A O1A C4A O2A -9.9(6) . . . . ?
C5A O1A C4A C2A 170.4(3) . . . . ?
C5A C6A C7A N1A -52.6(4) . . . . ?
C5A C6A C7A C10A 72.5(4) . . . . ?
C5A C6A C7A C11A -170.6(3) . . . . ?
C6A C5A C9A C8A -58.6(4) . . . . ?
C7A N1A C8A C9A -47.5(4) . . . . ?
C7A N1A C8A C12A -163.3(3) . . . . ?
C7A N1A C8A C13A 76.5(4) . . . . ?
C8A N1A C7A C6A 48.6(4) . . . . ?
C8A N1A C7A C10A -74.3(4) . . . . ?
C8A N1A C7A C11A 165.9(3) . . . . ?
C9A C5A C6A C7A 59.7(4) . . . . ?
C12A C8A C9A C5A 167.9(3) . . . . ?
C13A C8A C9A C5A -74.4(4) . . . . ?
C14A N2A C18A C17A -50.4(4) . . . . ?
C14A N2A C18A C21A 73.8(4) . . . . ?
C14A N2A C18A C22A -165.8(3) . . . . ?
C14A C15A C16A O3A 172.8(3) . . . . ?
C14A C15A C16A C17A 58.0(4) . . . . ?
C15A C16A C17A C18A -59.2(4) . . . . ?
C16A O3A C23A O4A 3.6(5) . . . . ?
C16A O3A C23A C24A -175.3(3) . . . . ?
C16A C17A C18A N2A 53.2(4) . . . . ?
C16A C17A C18A C21A -72.6(4) . . . . ?
C16A C17A C18A C22A 170.2(3) . . . . ?
C18A N2A C14A C15A 49.0(4) . . . . ?
C18A N2A C14A C19A 165.5(3) . . . . ?
C18A N2A C14A C20A -73.7(4) . . . . ?
C19A C14A C15A C16A -168.6(3) . . . . ?
C20A C14A C15A C16A 74.2(3) . . . . ?
C23A O3A C16A C15A 80.0(4) . . . . ?
C23A O3A C16A C17A -162.5(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
-0.0005 -1.0000 0.0005 -0.0168 0.0462 0.0057
0.0005 1.0000 -0.0005 0.0168 -0.0462 -0.0057
0.0004 0.0005 1.0001 -0.0190 -0.0199 0.1048
-0.0004 -0.0005 -1.0001 0.0190 0.0199 -0.1048
-1.0008 -0.9988 0.0003 0.0936 0.0832 0.0307
1.0008 0.9988 -0.0003 -0.0936 -0.0832 -0.0307
