#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/22/7062274.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_7062274
loop_
_publ_author_name
'Duhan, Meenakshi'
'Singh, Rahul'
'Devi, Meena'
'Sindhu, Jayant'
'Kumar, Parvin'
'Kumar, Sudhir'
'Kataria, Ramesh'
'Kumar, Ashwani'
'Lal, Sohan'
'Singh, Devender'
_publ_section_title
;
 Thiazolidine-2,4-dione framework containing spiropyrrolidine-oxindole and
 1,2,3-triazole scaffold: synthesis, in vitro α-amylase inhibition and in
 silico studies
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5399
_journal_page_last               5412
_journal_paper_doi               10.1039/D2NJ05059E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C31 H28 N6 O4 S, H2 O'
_chemical_formula_sum            'C31 H30 N6 O5 S'
_chemical_formula_weight         598.68
_chemical_name_systematic        spirooxindole
_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   mixed
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc250h7y
_audit_creation_date             2020-04-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-03-23 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.876(2)
_cell_angle_beta                 91.993(2)
_cell_angle_gamma                96.337(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5926(2)
_cell_length_b                   11.2880(2)
_cell_length_c                   13.4778(3)
_cell_measurement_reflns_used    11544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6540
_cell_measurement_theta_min      3.3880
_cell_volume                     1594.30(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  52.00   0.50    5.19    --   -9.95  56.00-104.00  136
  2  ω    -40.00  -1.00   0.50    5.19    --   -9.95 -56.00 113.00   78
  3  ω    -53.00 -15.00   0.50    5.19    --   10.22 -56.00 113.00   76
  4  ω     -1.00  35.00   0.50    5.19    --   10.22  56.00-104.00   72
  5  ω     -8.00  18.00   0.50    5.19    --   -9.95  57.00  30.00   52
  6  ω    -57.00  -4.00   0.50    5.19    --   -9.95 125.00 -30.00  106
  7  ω    -51.00 -17.00   0.50    5.19    --   -9.95 125.00-150.00   68
  8  ω    -34.00  52.00   0.50    5.19    --   -9.95  77.00 120.00  172
  9  ω    -12.00  60.00   0.50    5.19    --   -9.95  19.00-150.00  144
 10  ω    -53.00 -12.00   0.50    5.19    --   10.22 -57.00-120.00   82
 11  ω     46.00  73.00   0.50    5.19    --   10.22  38.00  60.00   54
 12  ω    -18.00  36.00   0.50    5.19    --   10.22 -99.00  90.00  108
 13  ω    -34.00   0.00   0.50    5.19    --   10.22 122.00 142.34   68
 14  ω    -32.00  -7.00   0.50    5.19    --   10.22 122.00 -91.20   50
 15  ω    -19.00  41.00   0.50    5.19    --   10.22 -99.00 -30.00  120
 16  ω     -3.00  26.00   0.50    5.19    --   10.22  38.00  60.00   58
 17  ω    -34.00  -7.00   0.50    5.19    --   10.22 131.00 -44.19   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0349264000
_diffrn_orient_matrix_UB_12      -0.0281786000
_diffrn_orient_matrix_UB_13      0.0352432000
_diffrn_orient_matrix_UB_21      0.0486552000
_diffrn_orient_matrix_UB_22      0.0488288000
_diffrn_orient_matrix_UB_23      0.0030070000
_diffrn_orient_matrix_UB_31      -0.0310009000
_diffrn_orient_matrix_UB_32      0.0291731000
_diffrn_orient_matrix_UB_33      0.0392967000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22342
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.391
_diffrn_reflns_theta_min         3.308
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       needle
_exptl_crystal_F_000             628
_exptl_crystal_preparation       'Multicomponent reaction'
_exptl_crystal_recrystallization_method 'Solvent diffusion method'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0476
_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)+(0.0574P)²+0.0437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4909
_reflns_number_total             6778
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05059e2.cif
_cod_data_source_block           rk-j1
_cod_depositor_comments
;
          Adding full bibliography for 7062274.cif.

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         52.06
_cod_original_formula_moiety         '0.087(C31 H28 N6 O4 S), 0.087(H2 O)'
_cod_original_formula_units_Z            23
_cod_original_formula_sum        'C2.70 H2.61 N0.52 O0.43 S0.09'
_cod_database_code               7062274
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O S'
_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   0.988
_shelx_estimated_absorpt_t_min   0.982
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, All O(H,H) groups
2.a Free rotating group:
 O4(H4A,H4B)
2.b Ternary CH refined with riding coordinates:
 C24(H24)
2.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C27(H27A,H27B)
2.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C9(H9), C15(H15), C16(H16), C19(H19), C20(H20), C28(H28), C2(H2A),
 C4(H4), C32(H32), C5(H5), C30(H30), C7(H7), C31(H31)
2.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C33(H33A,H33B,H33C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id RK-ji
_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 1.265
_oxdiff_exptl_absorpt_empirical_full_min 0.784
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 0.41791(4) 0.76565(4) 0.21978(3) 0.04332(14) Uani 1 1 d . . . . .
O1 O 0.15538(11) 0.74312(11) 0.32377(8) 0.0504(3) Uani 1 1 d . . . . .
O2 O 0.58681(11) 0.53500(12) 0.34874(9) 0.0583(3) Uani 1 1 d . . . . .
O3 O 0.64235(12) 0.88878(12) 0.21170(9) 0.0628(4) Uani 1 1 d . . . . .
N1 N 0.27135(12) 0.85192(12) 0.45377(9) 0.0422(3) Uani 1 1 d . . . . .
N2 N 0.63310(13) 0.71896(13) 0.29391(10) 0.0467(4) Uani 1 1 d . . . . .
H2 H 0.712391 0.726872 0.312216 0.056 Uiso 1 1 calc R U . . .
N8 N 0.03687(13) 0.87090(12) 0.70937(10) 0.0459(4) Uani 1 1 d . . . . .
O4 O 0.88585(12) 0.74721(17) 0.35963(10) 0.0795(5) Uani 1 1 d G . . . .
H4A H 0.903672 0.768464 0.421018 0.119 Uiso 1 1 d G U . . .
H4B H 0.954180 0.741468 0.329224 0.119 Uiso 1 1 d G U . . .
N3 N 0.28587(12) 0.55123(12) 0.41775(10) 0.0429(3) Uani 1 1 d . . . . .
N4 N -0.00156(14) 0.82876(14) 0.55322(11) 0.0562(4) Uani 1 1 d . . . . .
N5 N -0.04446(15) 0.80661(15) 0.64101(11) 0.0585(4) Uani 1 1 d . . . . .
O5 O 0.21555(19) 0.47546(15) -0.16321(10) 0.0943(5) Uani 1 1 d . . . . .
C10 C 0.34622(14) 0.66885(14) 0.39805(11) 0.0371(4) Uani 1 1 d . . . . .
C11 C 0.42892(15) 0.73313(14) 0.48385(11) 0.0391(4) Uani 1 1 d . . . . .
C21 C 0.55245(16) 0.62281(16) 0.31660(12) 0.0428(4) Uani 1 1 d . . . . .
C12 C 0.24562(15) 0.75792(15) 0.38417(11) 0.0390(4) Uani 1 1 d . . . . .
C6 C 0.10647(16) 0.90558(15) 0.56522(12) 0.0425(4) Uani 1 1 d . . . . .
C22 C 0.41219(14) 0.64031(13) 0.29641(11) 0.0366(4) Uani 1 1 d . . . . .
C13 C 0.38169(15) 0.84052(15) 0.51274(12) 0.0406(4) Uani 1 1 d . . . . .
C23 C 0.58288(16) 0.80177(16) 0.24114(12) 0.0448(4) Uani 1 1 d . . . . .
C24 C 0.33772(16) 0.51800(15) 0.25124(12) 0.0453(4) Uani 1 1 d . . . . .
H24 H 0.395239 0.456828 0.259180 0.054 Uiso 1 1 calc R U . . .
C26 C 0.29962(17) 0.50941(15) 0.14203(13) 0.0476(4) Uani 1 1 d . . . . .
C1 C 0.02042(17) 0.85998(15) 0.81354(13) 0.0467(4) Uani 1 1 d . . . . .
C14 C 0.18177(17) 0.93908(15) 0.47822(13) 0.0476(4) Uani 1 1 d . . . . .
H14A H 0.124574 0.942546 0.421021 0.057 Uiso 1 1 calc R U . . .
H14B H 0.228289 1.017825 0.493654 0.057 Uiso 1 1 calc R U . . .
C9 C 0.13050(17) 0.93277(16) 0.66453(13) 0.0500(4) Uani 1 1 d . . . . .
H9 H 0.198111 0.983895 0.695249 0.060 Uiso 1 1 calc R U . . .
C15 C 0.53418(16) 0.70281(16) 0.53486(12) 0.0483(4) Uani 1 1 d . . . . .
H15 H 0.565104 0.629935 0.518821 0.058 Uiso 1 1 calc R U . . .
C16 C 0.43863(18) 0.91970(17) 0.58859(13) 0.0529(5) Uani 1 1 d . . . . .
H16 H 0.405477 0.990853 0.607086 0.064 Uiso 1 1 calc R U . . .
C27 C 0.23134(17) 0.49372(16) 0.32272(13) 0.0497(4) Uani 1 1 d . . . . .
H27A H 0.155913 0.528688 0.302534 0.060 Uiso 1 1 calc R U . . .
H27B H 0.209505 0.408479 0.326209 0.060 Uiso 1 1 calc R U . . .
C17 C 0.19789(18) 0.55042(18) 0.49894(14) 0.0577(5) Uani 1 1 d . . . . .
H17A H 0.239353 0.593709 0.557709 0.086 Uiso 1 1 calc R U . . .
H17B H 0.172002 0.469321 0.512286 0.086 Uiso 1 1 calc R U . . .
H17C H 0.124534 0.587705 0.480160 0.086 Uiso 1 1 calc R U . . .
C19 C 0.54638(19) 0.89013(18) 0.63627(14) 0.0617(5) Uani 1 1 d . . . . .
H19 H 0.588221 0.943138 0.686530 0.074 Uiso 1 1 calc R U . . .
C20 C 0.59296(18) 0.78313(19) 0.61050(14) 0.0611(5) Uani 1 1 d . . . . .
H20 H 0.665073 0.764381 0.644399 0.073 Uiso 1 1 calc R U . . .
C28 C 0.20329(19) 0.56596(18) 0.10405(13) 0.0598(5) Uani 1 1 d . . . . .
H28 H 0.157617 0.611324 0.147651 0.072 Uiso 1 1 calc R U . . .
C2 C 0.12064(18) 0.89043(18) 0.88054(14) 0.0625(5) Uani 1 1 d . . . . .
H2A H 0.199436 0.920616 0.859334 0.075 Uiso 1 1 calc R U . . .
C3 C -0.0099(2) 0.83199(17) 1.01414(14) 0.0579(5) Uani 1 1 d . . . . .
C29 C 0.2381(2) 0.49058(19) -0.06229(14) 0.0647(6) Uani 1 1 d . . . . .
C4 C 0.1040(2) 0.87600(19) 0.98035(15) 0.0660(6) Uani 1 1 d . . . . .
H4 H 0.172653 0.896983 1.025704 0.079 Uiso 1 1 calc R U . . .
C32 C 0.1714(2) 0.55798(18) 0.00285(14) 0.0650(5) Uani 1 1 d . . . . .
H32 H 0.105681 0.597718 -0.020777 0.078 Uiso 1 1 calc R U . . .
C5 C -0.0962(2) 0.8181(2) 0.84539(15) 0.0747(6) Uani 1 1 d . . . . .
H5 H -0.165583 0.799903 0.800416 0.090 Uiso 1 1 calc R U . . .
C30 C 0.3647(2) 0.44261(19) 0.07467(16) 0.0686(6) Uani 1 1 d . . . . .
H30 H 0.430505 0.402712 0.097983 0.082 Uiso 1 1 calc R U . . .
C18 C -0.0271(3) 0.8136(2) 1.12313(15) 0.0803(7) Uani 1 1 d . . . . .
H18A H -0.027828 0.730214 1.132548 0.120 Uiso 1 1 calc R U . . .
H18B H -0.106138 0.840277 1.143128 0.120 Uiso 1 1 calc R U . . .
H18C H 0.041763 0.858771 1.162764 0.120 Uiso 1 1 calc R U . . .
C7 C -0.1090(2) 0.8034(2) 0.94550(16) 0.0796(7) Uani 1 1 d . . . . .
H7 H -0.187670 0.773090 0.966846 0.096 Uiso 1 1 calc R U . . .
C31 C 0.3348(3) 0.4337(2) -0.02571(17) 0.0791(7) Uani 1 1 d . . . . .
H31 H 0.380644 0.388539 -0.069293 0.095 Uiso 1 1 calc R U . . .
C33 C 0.1314(3) 0.5455(3) -0.20789(18) 0.1090(10) Uani 1 1 d . . . . .
H33A H 0.122764 0.522654 -0.278266 0.163 Uiso 1 1 calc R U . . .
H33B H 0.164215 0.628475 -0.196623 0.163 Uiso 1 1 calc R U . . .
H33C H 0.049759 0.533123 -0.179262 0.163 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_
_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
C23 S1 C22 93.10(8) . . ?
C12 N1 C13 111.06(13) . . ?
C12 N1 C14 123.54(14) . . ?
C13 N1 C14 124.15(13) . . ?
C21 N2 H2 121.3 . . ?
C23 N2 H2 121.3 . . ?
C23 N2 C21 117.41(14) . . ?
N5 N8 C1 120.03(14) . . ?
C9 N8 N5 110.36(14) . . ?
C9 N8 C1 129.45(15) . . ?
H4A O4 H4B 109.5 . . ?
C10 N3 C17 115.51(13) . . ?
C27 N3 C10 106.62(12) . . ?
C27 N3 C17 114.57(13) . . ?
N5 N4 C6 109.65(14) . . ?
N4 N5 N8 106.50(14) . . ?
C29 O5 C33 119.15(19) . . ?
N3 C10 C11 114.28(12) . . ?
N3 C10 C12 111.30(12) . . ?
N3 C10 C22 102.18(11) . . ?
C11 C10 C12 101.53(12) . . ?
C11 C10 C22 117.41(12) . . ?
C12 C10 C22 110.40(12) . . ?
C13 C11 C10 108.87(13) . . ?
C15 C11 C10 131.97(15) . . ?
C15 C11 C13 119.15(15) . . ?
O2 C21 N2 124.12(15) . . ?
O2 C21 C22 123.83(16) . . ?
N2 C21 C22 112.04(14) . . ?
O1 C12 N1 125.48(14) . . ?
O1 C12 C10 125.97(14) . . ?
N1 C12 C10 108.47(13) . . ?
N4 C6 C14 121.33(15) . . ?
N4 C6 C9 107.53(15) . . ?
C9 C6 C14 130.96(16) . . ?
C10 C22 S1 111.56(10) . . ?
C21 C22 S1 104.46(11) . . ?
C21 C22 C10 110.30(12) . . ?
C21 C22 C24 109.16(13) . . ?
C24 C22 S1 117.33(11) . . ?
C24 C22 C10 104.04(12) . . ?
C11 C13 N1 110.03(14) . . ?
C16 C13 N1 127.67(15) . . ?
C16 C13 C11 122.31(15) . . ?
O3 C23 S1 123.56(15) . . ?
O3 C23 N2 125.43(16) . . ?
N2 C23 S1 111.01(13) . . ?
C22 C24 H24 106.3 . . ?
C26 C24 C22 116.33(14) . . ?
C26 C24 H24 106.3 . . ?
C26 C24 C27 116.71(14) . . ?
C27 C24 C22 104.14(13) . . ?
C27 C24 H24 106.3 . . ?
C28 C26 C24 123.51(15) . . ?
C28 C26 C30 116.94(17) . . ?
C30 C26 C24 119.54(18) . . ?
C2 C1 N8 120.18(16) . . ?
C2 C1 C5 120.11(17) . . ?
C5 C1 N8 119.72(16) . . ?
N1 C14 C6 110.85(13) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N8 C9 C6 105.96(15) . . ?
N8 C9 H9 127.0 . . ?
C6 C9 H9 127.0 . . ?
C11 C15 H15 120.6 . . ?
C11 C15 C20 118.70(17) . . ?
C20 C15 H15 120.6 . . ?
C13 C16 H16 121.1 . . ?
C13 C16 C19 117.79(17) . . ?
C19 C16 H16 121.1 . . ?
N3 C27 C24 103.31(13) . . ?
N3 C27 H27A 111.1 . . ?
N3 C27 H27B 111.1 . . ?
C24 C27 H27A 111.1 . . ?
C24 C27 H27B 111.1 . . ?
H27A C27 H27B 109.1 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19 119.6 . . ?
C20 C19 C16 120.85(17) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.13(17) . . ?
C19 C20 H20 119.4 . . ?
C26 C28 H28 118.8 . . ?
C26 C28 C32 122.32(17) . . ?
C32 C28 H28 118.8 . . ?
C1 C2 H2A 120.3 . . ?
C1 C2 C4 119.41(18) . . ?
C4 C2 H2A 120.3 . . ?
C4 C3 C18 121.9(2) . . ?
C4 C3 C7 117.39(18) . . ?
C7 C3 C18 120.8(2) . . ?
O5 C29 C32 124.8(2) . . ?
O5 C29 C31 115.98(19) . . ?
C31 C29 C32 119.20(19) . . ?
C2 C4 H4 119.0 . . ?
C3 C4 C2 121.95(19) . . ?
C3 C4 H4 119.0 . . ?
C28 C32 H32 120.4 . . ?
C29 C32 C28 119.3(2) . . ?
C29 C32 H32 120.4 . . ?
C1 C5 H5 120.5 . . ?
C1 C5 C7 118.93(19) . . ?
C7 C5 H5 120.5 . . ?
C26 C30 H30 119.2 . . ?
C31 C30 C26 121.6(2) . . ?
C31 C30 H30 119.2 . . ?
C3 C18 H18A 109.5 . . ?
C3 C18 H18B 109.5 . . ?
C3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C7 C5 122.2(2) . . ?
C3 C7 H7 118.9 . . ?
C5 C7 H7 118.9 . . ?
C29 C31 C30 120.63(19) . . ?
C29 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 C22 1.8182(16) . ?
S1 C23 1.7580(18) . ?
O1 C12 1.2214(18) . ?
O2 C21 1.2018(19) . ?
O3 C23 1.2108(19) . ?
N1 C12 1.353(2) . ?
N1 C13 1.414(2) . ?
N1 C14 1.466(2) . ?
N2 H2 0.8600 . ?
N2 C21 1.368(2) . ?
N2 C23 1.363(2) . ?
N8 N5 1.3457(19) . ?
N8 C1 1.435(2) . ?
N8 C9 1.340(2) . ?
O4 H4A 0.8503 . ?
O4 H4B 0.8500 . ?
N3 C10 1.458(2) . ?
N3 C27 1.456(2) . ?
N3 C17 1.462(2) . ?
N4 N5 1.316(2) . ?
N4 C6 1.353(2) . ?
O5 C29 1.366(2) . ?
O5 C33 1.408(3) . ?
C10 C11 1.509(2) . ?
C10 C12 1.561(2) . ?
C10 C22 1.584(2) . ?
C11 C13 1.392(2) . ?
C11 C15 1.380(2) . ?
C21 C22 1.538(2) . ?
C6 C14 1.493(2) . ?
C6 C9 1.356(2) . ?
C22 C24 1.576(2) . ?
C13 C16 1.375(2) . ?
C24 H24 0.9800 . ?
C24 C26 1.505(2) . ?
C24 C27 1.525(2) . ?
C26 C28 1.369(2) . ?
C26 C30 1.382(2) . ?
C1 C2 1.364(2) . ?
C1 C5 1.369(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C9 H9 0.9300 . ?
C15 H15 0.9300 . ?
C15 C20 1.387(2) . ?
C16 H16 0.9300 . ?
C16 C19 1.377(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.377(3) . ?
C20 H20 0.9300 . ?
C28 H28 0.9300 . ?
C28 C32 1.387(3) . ?
C2 H2A 0.9300 . ?
C2 C4 1.384(3) . ?
C3 C4 1.361(3) . ?
C3 C18 1.515(3) . ?
C3 C7 1.367(3) . ?
C29 C32 1.377(3) . ?
C29 C31 1.367(3) . ?
C4 H4 0.9300 . ?
C32 H32 0.9300 . ?
C5 H5 0.9300 . ?
C5 C7 1.383(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C7 H7 0.9300 . ?
C31 H31 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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 C22 C24 C26 11.29(18) . . . . ?
S1 C22 C24 C27 -118.64(13) . . . . ?
O2 C21 C22 S1 -165.42(14) . . . . ?
O2 C21 C22 C10 74.57(19) . . . . ?
O2 C21 C22 C24 -39.2(2) . . . . ?
N1 C13 C16 C19 -179.97(16) . . . . ?
N2 C21 C22 S1 14.72(15) . . . . ?
N2 C21 C22 C10 -105.29(14) . . . . ?
N2 C21 C22 C24 140.98(13) . . . . ?
N8 C1 C2 C4 -178.10(18) . . . . ?
N8 C1 C5 C7 177.3(2) . . . . ?
N3 C10 C11 C13 -119.94(14) . . . . ?
N3 C10 C11 C15 58.8(2) . . . . ?
N3 C10 C12 O1 -56.2(2) . . . . ?
N3 C10 C12 N1 120.78(14) . . . . ?
N3 C10 C22 S1 148.23(10) . . . . ?
N3 C10 C22 C21 -96.14(14) . . . . ?
N3 C10 C22 C24 20.81(14) . . . . ?
N4 C6 C14 N1 -86.06(19) . . . . ?
N4 C6 C9 N8 0.45(18) . . . . ?
N5 N8 C1 C2 157.90(17) . . . . ?
N5 N8 C1 C5 -21.7(2) . . . . ?
N5 N8 C9 C6 -0.18(18) . . . . ?
N5 N4 C6 C14 175.10(14) . . . . ?
N5 N4 C6 C9 -0.6(2) . . . . ?
O5 C29 C32 C28 179.76(19) . . . . ?
O5 C29 C31 C30 -179.66(19) . . . . ?
C10 N3 C27 C24 45.68(16) . . . . ?
C10 C11 C13 N1 1.23(18) . . . . ?
C10 C11 C13 C16 -179.01(15) . . . . ?
C10 C11 C15 C20 178.51(17) . . . . ?
C10 C22 C24 C26 135.05(14) . . . . ?
C10 C22 C24 C27 5.12(16) . . . . ?
C11 C10 C12 O1 -178.18(15) . . . . ?
C11 C10 C12 N1 -1.23(16) . . . . ?
C11 C10 C22 S1 -85.91(14) . . . . ?
C11 C10 C22 C21 29.72(18) . . . . ?
C11 C10 C22 C24 146.67(13) . . . . ?
C11 C13 C16 C19 0.3(3) . . . . ?
C11 C15 C20 C19 1.4(3) . . . . ?
C21 N2 C23 S1 2.90(17) . . . . ?
C21 N2 C23 O3 -176.68(15) . . . . ?
C21 C22 C24 C26 -107.20(16) . . . . ?
C21 C22 C24 C27 122.87(14) . . . . ?
C12 N1 C13 C11 -2.13(18) . . . . ?
C12 N1 C13 C16 178.13(16) . . . . ?
C12 N1 C14 C6 94.68(18) . . . . ?
C12 C10 C11 C13 -0.03(16) . . . . ?
C12 C10 C11 C15 178.68(17) . . . . ?
C12 C10 C22 S1 29.76(15) . . . . ?
C12 C10 C22 C21 145.39(14) . . . . ?
C12 C10 C22 C24 -97.66(14) . . . . ?
C6 N4 N5 N8 0.47(19) . . . . ?
C22 S1 C23 O3 -174.78(14) . . . . ?
C22 S1 C23 N2 5.63(12) . . . . ?
C22 C10 C11 C13 120.41(14) . . . . ?
C22 C10 C11 C15 -60.9(2) . . . . ?
C22 C10 C12 O1 56.6(2) . . . . ?
C22 C10 C12 N1 -126.48(13) . . . . ?
C22 C24 C26 C28 -73.6(2) . . . . ?
C22 C24 C26 C30 105.61(19) . . . . ?
C22 C24 C27 N3 -29.47(16) . . . . ?
C13 N1 C12 O1 179.03(15) . . . . ?
C13 N1 C12 C10 2.05(17) . . . . ?
C13 N1 C14 C6 -71.4(2) . . . . ?
C13 C11 C15 C20 -2.9(2) . . . . ?
C13 C16 C19 C20 -1.9(3) . . . . ?
C23 S1 C22 C10 108.07(11) . . . . ?
C23 S1 C22 C21 -11.09(10) . . . . ?
C23 S1 C22 C24 -132.07(12) . . . . ?
C23 N2 C21 O2 168.06(16) . . . . ?
C23 N2 C21 C22 -12.09(19) . . . . ?
C24 C26 C28 C32 179.00(17) . . . . ?
C24 C26 C30 C31 -178.96(19) . . . . ?
C26 C24 C27 N3 -159.17(14) . . . . ?
C26 C28 C32 C29 0.3(3) . . . . ?
C26 C30 C31 C29 -0.4(3) . . . . ?
C1 N8 N5 N4 -176.02(15) . . . . ?
C1 N8 C9 C6 175.16(16) . . . . ?
C1 C2 C4 C3 0.1(3) . . . . ?
C1 C5 C7 C3 1.6(4) . . . . ?
C14 N1 C12 O1 11.3(2) . . . . ?
C14 N1 C12 C10 -165.65(13) . . . . ?
C14 N1 C13 C11 165.49(14) . . . . ?
C14 N1 C13 C16 -14.3(3) . . . . ?
C14 C6 C9 N8 -174.67(16) . . . . ?
C9 N8 N5 N4 -0.18(19) . . . . ?
C9 N8 C1 C2 -17.1(3) . . . . ?
C9 N8 C1 C5 163.36(19) . . . . ?
C9 C6 C14 N1 88.5(2) . . . . ?
C15 C11 C13 N1 -177.67(14) . . . . ?
C15 C11 C13 C16 2.1(2) . . . . ?
C16 C19 C20 C15 1.0(3) . . . . ?
C27 N3 C10 C11 -169.23(13) . . . . ?
C27 N3 C10 C12 76.48(15) . . . . ?
C27 N3 C10 C22 -41.35(14) . . . . ?
C27 C24 C26 C28 50.1(2) . . . . ?
C27 C24 C26 C30 -130.74(18) . . . . ?
C17 N3 C10 C11 62.21(17) . . . . ?
C17 N3 C10 C12 -52.07(17) . . . . ?
C17 N3 C10 C22 -169.91(13) . . . . ?
C17 N3 C27 C24 174.77(14) . . . . ?
C28 C26 C30 C31 0.3(3) . . . . ?
C2 C1 C5 C7 -2.3(3) . . . . ?
C4 C3 C7 C5 -0.1(3) . . . . ?
C32 C29 C31 C30 0.5(3) . . . . ?
C5 C1 C2 C4 1.5(3) . . . . ?
C30 C26 C28 C32 -0.2(3) . . . . ?
C18 C3 C4 C2 178.6(2) . . . . ?
C18 C3 C7 C5 -179.4(2) . . . . ?
C7 C3 C4 C2 -0.7(3) . . . . ?
C31 C29 C32 C28 -0.4(3) . . . . ?
C33 O5 C29 C32 9.6(3) . . . . ?
C33 O5 C29 C31 -170.3(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 237.6 45.3 '1 H2O'
