#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:13:06 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572494.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_1572494
loop_
_publ_author_name
'Miyazaki, Ryuya'
'Takada, Fumito'
'Kikuchi, Takunari'
'Oguro, Yuya'
'Kamata, Makoto'
'Yukawa, Takafumi'
'Kato, Kenta'
'Muto, Kei'
'Yamaguchi, Junichiro'
_publ_section_title
;
 2H-Thiazolo[4,5-d][1,2,3]triazole: synthesis,
 functionalization, and application in scaffold-hopping.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              15835
_journal_page_last               15840
_journal_paper_doi               10.1039/d4sc03874f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C17 H13 N7 O4 S'
_chemical_formula_sum            'C17 H13 N7 O4 S'
_chemical_formula_weight         411.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-06 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.338(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5466(5)
_cell_length_b                   4.9289(2)
_cell_length_c                   23.3375(6)
_cell_measurement_reflns_used    5129
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      74.8680
_cell_measurement_theta_min      2.9910
_cell_volume                     2001.82(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  68.00   0.50    2.42    --  108.01 -61.00  90.00   50
  2  ω     38.00  63.00   0.50    2.42    --  108.01 -61.00  60.00   50
  3  ω     36.00  61.00   0.50    2.42    --  108.01 -61.00 -30.00   50
  4  ω     34.00  65.00   0.50    2.42    --  108.01 -61.00  30.00   62
  5  ω     34.00 100.00   0.50    2.42    --  108.01 -77.00-120.00  132
  6  ω     39.00  68.00   0.50    2.42    --  108.01 -61.00 -90.00   58
  7  ω     43.00  68.00   0.50    2.42    --  108.01 -61.00-120.00   50
  8  ω     36.00  66.00   0.50    2.42    --  108.01 -61.00-180.00   60
  9  ω     10.00  38.00   0.50    0.60    --   42.80 -43.00-158.00   56
 10  ω     70.00  96.00   0.50    0.60    --   42.80  43.00  -6.00   52
 11  ω     95.00 173.00   0.50    2.42    --  108.01  43.00  -6.00  156
 12  ω     70.00 117.00   0.50    0.60    --   42.80 178.00 120.00   94
 13  ω    -46.00 -20.00   0.50    2.42    --  -96.00  45.00 120.00   52
 14  ω    -47.00 -20.00   0.50    2.42    --  -96.00  45.00 150.00   54
 15  ω    -50.00 -24.00   0.50    2.42    --  -96.00  45.00  90.00   52
 16  ω    -49.00  33.00   0.50    0.60    --  -42.80  43.00  -6.00  164
 17  ω    -48.00 -22.00   0.50    2.42    --  -96.00  43.00  -6.00   52
 18  ω    -50.00 -24.00   0.50    2.42    --  -96.00  45.00 -30.00   52
 19  ω    -67.00 -25.00   0.50    2.42    --  -96.00  61.00-180.00   84
 20  ω   -118.00 -20.00   0.50    0.60    --  -42.80 -43.00-158.00  196
 21  ω   -172.00-147.00   0.50    2.42    --  -96.00 -43.00-158.00   50
 22  ω   -107.00 -74.00   0.50    2.42    --  -96.00 -43.00-158.00   66
 23  ω   -177.00-148.00   0.50    2.42    --  -96.00 -15.00  90.00   58
 24  ω   -129.00 -76.00   0.50    2.42    --  -96.00 -15.00  90.00  106
 25  ω    -71.00 -46.00   0.50    2.42    --  -96.00 -15.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0830390000
_diffrn_orient_matrix_UB_12      0.0236512000
_diffrn_orient_matrix_UB_13      -0.0142090000
_diffrn_orient_matrix_UB_21      0.0286236000
_diffrn_orient_matrix_UB_22      -0.1658970000
_diffrn_orient_matrix_UB_23      0.0544756000
_diffrn_orient_matrix_UB_31      -0.0106345000
_diffrn_orient_matrix_UB_32      -0.2638225000
_diffrn_orient_matrix_UB_33      -0.0355905000
_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  0.0424
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10617
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.155
_diffrn_reflns_theta_min         2.976
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.100a (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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1127P)²+1.1182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3238
_reflns_number_total             3814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03874f2.cif
_cod_data_source_block           9A
_cod_depositor_comments
'Adding full bibliography for 1572494--1572495.cif.'
_cod_database_code               1572494
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.932
_shelx_estimated_absorpt_t_min   0.457
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
1.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C16(H16), C11(H11), C10(H10), C7(H7), C9(H9), C8(H8)
1.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.205
_oxdiff_exptl_absorpt_empirical_full_min 0.565
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.67501(3) 0.69004(13) 0.73297(2) 0.0296(2) Uani 1 1 d . . . . .
O1 O 0.81793(11) 0.3684(4) 0.56192(8) 0.0375(5) Uani 1 1 d . . . . .
O3 O 0.71859(11) -0.5225(4) 0.41189(8) 0.0394(5) Uani 1 1 d . . . . .
O4 O 0.60214(13) -0.4286(4) 0.37579(8) 0.0452(5) Uani 1 1 d . . . . .
N1 N 0.56067(13) 0.8967(4) 0.65732(9) 0.0302(5) Uani 1 1 d . . . . .
N4 N 0.69030(12) 0.3837(5) 0.63178(8) 0.0291(5) Uani 1 1 d . . . . .
N3 N 0.64486(12) 0.4097(4) 0.57986(8) 0.0286(5) Uani 1 1 d . . . . .
N2 N 0.58746(13) 0.5972(4) 0.57769(8) 0.0298(5) Uani 1 1 d . . . . .
O2 O 0.81796(14) -0.0284(5) 0.60148(10) 0.0525(6) Uani 1 1 d . . . . .
N6 N 0.79033(13) 0.1463(5) 0.56839(9) 0.0316(5) Uani 1 1 d . . . . .
N5 N 0.57435(13) 1.0823(5) 0.75130(9) 0.0311(5) Uani 1 1 d . . . . .
N7 N 0.65988(14) -0.3869(5) 0.41003(9) 0.0333(5) Uani 1 1 d . . . . .
C2 C 0.59801(15) 0.7011(5) 0.63062(10) 0.0289(5) Uani 1 1 d . . . . .
C12 C 0.65066(14) 0.2265(5) 0.53488(10) 0.0271(5) Uani 1 1 d . . . . .
C13 C 0.71797(15) 0.0804(5) 0.53126(10) 0.0291(5) Uani 1 1 d . . . . .
C3 C 0.66081(14) 0.5672(5) 0.66307(10) 0.0281(5) Uani 1 1 d . . . . .
C14 C 0.72223(15) -0.1217(5) 0.49157(10) 0.0299(5) Uani 1 1 d . . . . .
H14 H 0.767584 -0.226534 0.491134 0.036 Uiso 1 1 calc R U . . .
C17 C 0.58739(15) 0.1811(5) 0.49314(10) 0.0292(5) Uani 1 1 d . . . . .
H17 H 0.541861 0.284986 0.493564 0.035 Uiso 1 1 calc R U . . .
C1 C 0.59477(14) 0.9146(5) 0.71137(10) 0.0282(5) Uani 1 1 d . . . . .
C15 C 0.65707(15) -0.1672(5) 0.45176(10) 0.0294(5) Uani 1 1 d . . . . .
C16 C 0.59116(15) -0.0151(5) 0.45126(10) 0.0305(5) Uani 1 1 d . . . . .
H16 H 0.548675 -0.044659 0.422397 0.037 Uiso 1 1 calc R U . . .
C4 C 0.60878(16) 1.0575(6) 0.81177(10) 0.0371(6) Uani 1 1 d . . . . .
H4A H 0.588984 0.894282 0.828752 0.056 Uiso 1 1 calc R U . . .
H4B H 0.595589 1.217567 0.833408 0.056 Uiso 1 1 calc R U . . .
H4C H 0.664760 1.044298 0.813545 0.056 Uiso 1 1 calc R U . . .
C5 C 0.50232(16) 1.2385(6) 0.73990(11) 0.0346(6) Uani 1 1 d . . . . .
H5A H 0.490579 1.272844 0.697905 0.042 Uiso 1 1 calc R U . . .
H5B H 0.508740 1.415935 0.759795 0.042 Uiso 1 1 calc R U . . .
C11 C 0.39593(17) 0.8956(6) 0.72543(13) 0.0401(6) Uani 1 1 d . . . . .
H11 H 0.407429 0.869165 0.687133 0.048 Uiso 1 1 calc R U . . .
C6 C 0.43658(16) 1.0868(6) 0.76072(11) 0.0360(6) Uani 1 1 d . . . . .
C10 C 0.33886(18) 0.7436(7) 0.74561(15) 0.0496(8) Uani 1 1 d . . . . .
H10 H 0.311020 0.614166 0.721050 0.060 Uiso 1 1 calc R U . . .
C7 C 0.41836(18) 1.1264(8) 0.81627(14) 0.0510(8) Uani 1 1 d . . . . .
H7 H 0.445095 1.259512 0.840496 0.061 Uiso 1 1 calc R U . . .
C9 C 0.32204(19) 0.7791(9) 0.80161(17) 0.0575(9) Uani 1 1 d . . . . .
H9 H 0.283738 0.671131 0.815864 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3615(2) 0.9729(10) 0.83649(16) 0.0639(11) Uani 1 1 d . . . . .
H8 H 0.349443 1.000864 0.874594 0.077 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
-5 0 -12 0.0311
-3 3 1 0.2255
5 0 12 0.0218
-2 -3 -7 0.2263
10 0 -8 0.0191
-10 0 8 0.0191
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
C3 S1 C1 86.46(11) . . ?
C1 N1 C2 107.3(2) . . ?
C3 N4 N3 101.7(2) . . ?
N4 N3 C12 120.9(2) . . ?
N2 N3 N4 116.14(19) . . ?
N2 N3 C12 122.29(19) . . ?
C2 N2 N3 102.3(2) . . ?
O1 N6 O2 125.8(2) . . ?
O1 N6 C13 116.8(2) . . ?
O2 N6 C13 117.4(2) . . ?
C1 N5 C4 120.5(2) . . ?
C1 N5 C5 120.0(2) . . ?
C4 N5 C5 117.1(2) . . ?
O3 N7 O4 123.6(2) . . ?
O3 N7 C15 118.7(2) . . ?
O4 N7 C15 117.6(2) . . ?
N1 C2 C3 118.2(2) . . ?
N2 C2 N1 132.9(2) . . ?
N2 C2 C3 108.9(2) . . ?
N3 C12 C17 119.9(2) . . ?
C13 C12 N3 121.5(2) . . ?
C13 C12 C17 118.6(2) . . ?
C12 C13 N6 121.4(2) . . ?
C14 C13 N6 116.0(2) . . ?
C14 C13 C12 122.4(2) . . ?
N4 C3 S1 138.48(19) . . ?
N4 C3 C2 111.0(2) . . ?
C2 C3 S1 110.47(18) . . ?
C13 C14 H14 121.4 . . ?
C13 C14 C15 117.1(2) . . ?
C15 C14 H14 121.4 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 119.9(2) . . ?
C16 C17 H17 120.0 . . ?
N1 C1 S1 117.62(19) . . ?
N5 C1 S1 117.04(17) . . ?
N5 C1 N1 125.3(2) . . ?
C14 C15 N7 117.9(2) . . ?
C16 C15 N7 119.8(2) . . ?
C16 C15 C14 122.3(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.4(2) . . ?
C15 C16 H16 120.3 . . ?
N5 C4 H4A 109.5 . . ?
N5 C4 H4B 109.5 . . ?
N5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N5 C5 H5A 109.5 . . ?
N5 C5 H5B 109.5 . . ?
N5 C5 C6 110.9(2) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C6 120.4(3) . . ?
C11 C6 C5 120.2(3) . . ?
C11 C6 C7 119.2(3) . . ?
C7 C6 C5 120.6(3) . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.9 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
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 C3 1.728(2) . ?
S1 C1 1.811(3) . ?
O1 N6 1.214(3) . ?
O3 N7 1.224(3) . ?
O4 N7 1.225(3) . ?
N1 C2 1.361(3) . ?
N1 C1 1.328(3) . ?
N4 N3 1.369(3) . ?
N4 C3 1.310(3) . ?
N3 N2 1.363(3) . ?
N3 C12 1.398(3) . ?
N2 C2 1.328(3) . ?
O2 N6 1.216(3) . ?
N6 C13 1.479(3) . ?
N5 C1 1.328(3) . ?
N5 C4 1.468(3) . ?
N5 C5 1.475(3) . ?
N7 C15 1.462(3) . ?
C2 C3 1.418(3) . ?
C12 C13 1.395(4) . ?
C12 C17 1.398(3) . ?
C13 C14 1.369(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(4) . ?
C15 C16 1.377(4) . ?
C16 H16 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.506(4) . ?
C11 H11 0.9500 . ?
C11 C6 1.387(4) . ?
C11 C10 1.381(5) . ?
C6 C7 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(6) . ?
C8 H8 0.9500 . ?
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
O1 N6 C13 C12 -63.6(3) . . . . ?
O1 N6 C13 C14 113.3(3) . . . . ?
O3 N7 C15 C14 0.5(3) . . . . ?
O3 N7 C15 C16 -178.8(2) . . . . ?
O4 N7 C15 C14 178.9(2) . . . . ?
O4 N7 C15 C16 -0.4(4) . . . . ?
N1 C2 C3 S1 0.5(3) . . . . ?
N1 C2 C3 N4 179.5(2) . . . . ?
N4 N3 N2 C2 1.6(3) . . . . ?
N4 N3 C12 C13 -24.6(4) . . . . ?
N4 N3 C12 C17 153.7(2) . . . . ?
N3 N4 C3 S1 178.9(2) . . . . ?
N3 N4 C3 C2 0.4(3) . . . . ?
N3 N2 C2 N1 -179.9(3) . . . . ?
N3 N2 C2 C3 -1.2(3) . . . . ?
N3 C12 C13 N6 -10.9(4) . . . . ?
N3 C12 C13 C14 172.4(2) . . . . ?
N3 C12 C17 C16 -175.0(2) . . . . ?
N2 N3 C12 C13 164.9(2) . . . . ?
N2 N3 C12 C17 -16.9(4) . . . . ?
N2 C2 C3 S1 -178.41(18) . . . . ?
N2 C2 C3 N4 0.5(3) . . . . ?
O2 N6 C13 C12 118.3(3) . . . . ?
O2 N6 C13 C14 -64.8(3) . . . . ?
N6 C13 C14 C15 -173.0(2) . . . . ?
N5 C5 C6 C11 -85.5(3) . . . . ?
N5 C5 C6 C7 91.3(3) . . . . ?
N7 C15 C16 C17 176.0(2) . . . . ?
C2 N1 C1 S1 -0.3(3) . . . . ?
C2 N1 C1 N5 -179.5(3) . . . . ?
C12 N3 N2 C2 172.5(2) . . . . ?
C12 C13 C14 C15 3.8(4) . . . . ?
C12 C17 C16 C15 1.1(4) . . . . ?
C13 C12 C17 C16 3.3(4) . . . . ?
C13 C14 C15 N7 -178.4(2) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C3 S1 C1 N1 0.5(2) . . . . ?
C3 S1 C1 N5 179.8(2) . . . . ?
C3 N4 N3 N2 -1.2(3) . . . . ?
C3 N4 N3 C12 -172.3(2) . . . . ?
C14 C15 C16 C17 -3.2(4) . . . . ?
C17 C12 C13 N6 170.8(2) . . . . ?
C17 C12 C13 C14 -5.9(4) . . . . ?
C1 S1 C3 N4 -179.0(3) . . . . ?
C1 S1 C3 C2 -0.52(19) . . . . ?
C1 N1 C2 N2 178.5(3) . . . . ?
C1 N1 C2 C3 -0.2(3) . . . . ?
C1 N5 C5 C6 91.8(3) . . . . ?
C4 N5 C1 S1 -8.2(3) . . . . ?
C4 N5 C1 N1 171.0(3) . . . . ?
C4 N5 C5 C6 -70.7(3) . . . . ?
C5 N5 C1 S1 -170.05(19) . . . . ?
C5 N5 C1 N1 9.2(4) . . . . ?
C5 C6 C7 C8 -175.5(3) . . . . ?
C11 C6 C7 C8 1.4(5) . . . . ?
C11 C10 C9 C8 1.7(5) . . . . ?
C6 C11 C10 C9 -0.5(5) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C10 C11 C6 C5 175.8(3) . . . . ?
C10 C11 C6 C7 -1.0(4) . . . . ?
C10 C9 C8 C7 -1.4(6) . . . . ?
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
-5.4159 -0.1474 -12.2664 -0.2789 -0.7988 0.5330
-3.1883 3.0722 0.6991 -0.2020 -0.5628 -0.8015
5.4989 0.0517 12.2089 0.2844 0.8139 -0.5066
-2.4036 -2.7448 -6.6115 -0.1706 0.0264 0.9850
10.3901 -0.0560 -7.9404 0.9743 -0.1259 0.1869
-10.3901 0.0560 7.9404 -0.9743 0.1259 -0.1869
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 0.000 -0.303 0.500 174.5 34.0 ?
2 0.500 -0.843 1.000 174.5 34.0 ?
