#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:44:12 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284296 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062419.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_7062419
loop_
_publ_author_name
Suraj,
'Swamy, K. C. Kumara'
_publ_section_title
;
 Ring expansion/opening reactions of epoxy ene-amides: access to
 azabicyclononene, tetrahydropyridine and tetrazole scaffolds
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9061
_journal_page_last               9065
_journal_paper_doi               10.1039/D3NJ00529A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C25 H24 Cl N5 O5 S, 0.5[CHCl3]'
_chemical_formula_sum            'C25.5 H24.5 Cl2.5 N5 O5 S'
_chemical_formula_weight         601.68
_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             2023-01-20
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2023-01-20 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                69.515(3)
_cell_angle_beta                 75.700(3)
_cell_angle_gamma                88.454(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4254(3)
_cell_length_b                   11.9858(4)
_cell_length_c                   12.4011(3)
_cell_measurement_reflns_used    8052
_cell_measurement_temperature    299
_cell_measurement_theta_max      24.5370
_cell_measurement_theta_min      1.9920
_cell_volume                     1403.61(8)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00   8.00   0.50    5.09    --  -15.60 -32.00 -20.00   50
  2  ω    -36.00  15.00   0.50    5.09    --  -15.60 -94.00  30.00  102
  3  ω    -37.00  44.00   0.50    5.09    --   16.22 -94.00  60.00  162
  4  ω    -37.00  16.00   0.50    5.09    --  -15.60 -94.00  90.00  106
  5  ω    -65.00  -4.00   0.50    5.09    --  -15.60 -45.00 120.00  122
  6  ω      0.00  57.00   0.50    5.09    --  -15.60  32.00 138.00  114
  7  ω     -7.00  89.00   0.50    5.09    --   16.22  32.00 138.00  192
  8  ω     -2.00  24.00   0.50    5.09    --   16.22  45.00  30.00   52
  9  ω     34.00  60.00   0.50    5.09    --   16.22  45.00  30.00   52
 10  ω    -37.00   9.00   0.50    5.09    --  -15.60 -94.00 -60.00   92
 11  ω     44.00  70.00   0.50    5.09    --   16.22-125.00 -90.00   52
 12  ω    -35.00  18.00   0.50    5.09    --  -15.60 -94.00-120.00  106
 13  ω    -52.00  39.00   0.50    5.09    --   16.22 -30.00-150.00  182
 14  ω     10.00  52.00   0.50    5.09    --  -15.60  61.00-120.00   84
 15  ω    -42.00   2.00   0.50    5.09    --  -15.60  61.00-120.00   88
 16  ω    -69.00 -43.00   0.50    5.09    --  -15.60 125.00 -90.00   52
 17  ω    -60.00 -34.00   0.50    5.09    --  -15.60 -32.00 -20.00   52
 18  ω    -57.00  -9.00   0.50    5.09    --   16.22 -32.00 -20.00   96
 19  ω    -77.00   9.00   0.50    5.09    --  -15.60 -45.00 -90.00  172
 20  ω    -57.00 -19.00   0.50    5.09    --  -15.60 125.00  90.00   76
 21  ω    -85.00 -22.00   0.50    5.09    --  -15.60 -30.00 150.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, 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      -0.0465788000
_diffrn_orient_matrix_UB_12      0.0150827000
_diffrn_orient_matrix_UB_13      -0.0351444000
_diffrn_orient_matrix_UB_21      0.0527212000
_diffrn_orient_matrix_UB_22      0.0202916000
_diffrn_orient_matrix_UB_23      -0.0523464000
_diffrn_orient_matrix_UB_31      0.0012999000
_diffrn_orient_matrix_UB_32      -0.0580415000
_diffrn_orient_matrix_UB_33      -0.0030316000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19754
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.262
_diffrn_reflns_theta_min         2.020
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67982
_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            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       plate
_exptl_crystal_F_000             622
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0530
_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)+(0.0724P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3605
_reflns_number_total             5921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00529a2.cif
_cod_data_source_block           Compound5cb
_cod_depositor_comments
'Adding full bibliography for 7062416--7062421.cif.'
_cod_original_formula_sum        'C25.50 H24.50 Cl2.50 N5 O5 S'
_cod_database_code               7062419
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O S Cl'
_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   0.961
_shelx_estimated_absorpt_t_min   0.925
_reflns_odcompleteness_completeness 99.49
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C16)
3.a Ternary CH refined with riding coordinates:
 C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C25(H25A,H25B)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C1(H1), C14(H14), C2(H2), C10(H10), C21(H21), C5(H5), C17(H17),
 C20(H20), C18(H18), C11(H11), C4(H4A), C13(H13), C12(H12)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
3.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_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 7.313
_oxdiff_exptl_absorpt_empirical_full_min 0.373
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 0.39624(7) 0.92702(5) 0.34198(6) 0.0666(2) Uani 1 1 d . . . . .
Cl1 Cl 0.08319(8) 0.72630(9) 1.23473(7) 0.1096(3) Uani 1 1 d . . . . .
O3 O 0.45113(17) 0.60643(15) 0.37253(14) 0.0672(5) Uani 1 1 d . . . . .
H3 H 0.523440 0.622252 0.380574 0.101 Uiso 1 1 calc GR . . . .
O4 O 0.32010(18) 0.37825(13) 0.53780(15) 0.0705(5) Uani 1 1 d . . . . .
H4 H 0.335490 0.354451 0.481692 0.106 Uiso 1 1 calc GR . . . .
O1 O 0.28694(17) 0.93976(15) 0.28949(15) 0.0795(5) Uani 1 1 d . . . . .
N1 N 0.50613(19) 0.70297(17) 0.83077(17) 0.0593(5) Uani 1 1 d . . . . .
N5 N 0.35797(18) 0.80577(15) 0.46437(16) 0.0558(5) Uani 1 1 d . . . . .
O2 O 0.43367(19) 1.01848(14) 0.37935(16) 0.0835(5) Uani 1 1 d . . . . .
N4 N 0.6317(2) 0.69518(17) 0.66741(18) 0.0649(5) Uani 1 1 d . . . . .
O5 O 0.8769(2) 0.87324(18) 0.00554(19) 0.0953(6) Uani 1 1 d . . . . .
N2 N 0.6324(2) 0.6914(2) 0.8442(2) 0.0781(6) Uani 1 1 d . . . . .
N3 N 0.7047(2) 0.6865(2) 0.7470(2) 0.0817(7) Uani 1 1 d . . . . .
C8 C 0.3985(2) 0.71813(18) 0.66402(19) 0.0485(5) Uani 1 1 d . . . . .
C9 C 0.2758(2) 0.6419(2) 0.73259(19) 0.0536(6) Uani 1 1 d . . . . .
C15 C 0.4274(2) 0.79312(18) 0.5503(2) 0.0530(5) Uani 1 1 d . . . . .
H15 H 0.503792 0.843199 0.525650 0.064 Uiso 1 1 calc R . . . .
C24 C 0.3526(2) 0.59181(18) 0.47831(19) 0.0540(6) Uani 1 1 d . . . . .
H24 H 0.395480 0.577075 0.543572 0.065 Uiso 1 1 calc R . . . .
C7 C 0.5082(2) 0.70710(18) 0.7198(2) 0.0521(5) Uani 1 1 d . . . . .
C23 C 0.2771(2) 0.70491(19) 0.4654(2) 0.0570(6) Uani 1 1 d . . . . .
H23A H 0.249092 0.728525 0.391972 0.068 Uiso 1 1 calc R . . . .
H23B H 0.198095 0.687662 0.530778 0.068 Uiso 1 1 calc R . . . .
C6 C 0.4028(2) 0.7105(2) 0.9268(2) 0.0593(6) Uani 1 1 d . . . . .
C25 C 0.2579(2) 0.48697(19) 0.5074(2) 0.0644(6) Uani 1 1 d . . . . .
H25A H 0.183827 0.485068 0.573317 0.077 Uiso 1 1 calc R . . . .
H25B H 0.223169 0.496249 0.439210 0.077 Uiso 1 1 calc R . . . .
C16 C 0.5359(3) 0.9021(2) 0.2433(2) 0.0723(5) Uani 1 1 d . . . . .
C1 C 0.3058(3) 0.7885(2) 0.9072(2) 0.0661(7) Uani 1 1 d . . . . .
H1 H 0.306337 0.837925 0.830152 0.079 Uiso 1 1 calc R . . . .
C19 C 0.7616(3) 0.8805(2) 0.0794(3) 0.0731(7) Uani 1 1 d . . . . .
C14 C 0.2816(3) 0.5226(2) 0.7970(2) 0.0744(7) Uani 1 1 d . . . . .
H14 H 0.363311 0.489720 0.797892 0.089 Uiso 1 1 calc R . . . .
C2 C 0.2073(3) 0.7936(2) 1.0020(2) 0.0716(7) Uani 1 1 d . . . . .
H2 H 0.140313 0.845773 0.989436 0.086 Uiso 1 1 calc R . . . .
C10 C 0.1521(3) 0.6895(3) 0.7346(2) 0.0753(7) Uani 1 1 d . . . . .
H10 H 0.146581 0.770288 0.693772 0.090 Uiso 1 1 calc R . . . .
C3 C 0.2086(3) 0.7215(3) 1.1146(2) 0.0716(7) Uani 1 1 d . . . . .
C21 C 0.5270(3) 0.8871(2) 0.1412(3) 0.0792(8) Uani 1 1 d . . . . .
H21 H 0.444112 0.883915 0.126730 0.095 Uiso 1 1 calc R . . . .
C5 C 0.4045(3) 0.6398(3) 1.0404(2) 0.0845(8) Uani 1 1 d . . . . .
H5 H 0.471847 0.588130 1.053291 0.101 Uiso 1 1 calc R . . . .
C17 C 0.6604(3) 0.9056(2) 0.2642(2) 0.0723(5) Uani 1 1 d . . . . .
H17 H 0.668228 0.915984 0.333220 0.087 Uiso 1 1 calc R . . . .
C20 C 0.6390(3) 0.8767(3) 0.0589(3) 0.0854(8) Uani 1 1 d . . . . .
H20 H 0.630909 0.867037 -0.010432 0.102 Uiso 1 1 calc R . . . .
C18 C 0.7716(3) 0.8938(3) 0.1840(3) 0.0902(9) Uani 1 1 d . . . . .
H18 H 0.854303 0.894656 0.199566 0.108 Uiso 1 1 calc R . . . .
C11 C 0.0378(3) 0.6168(4) 0.7972(3) 0.0969(10) Uani 1 1 d . . . . .
H11 H -0.044919 0.647921 0.797211 0.116 Uiso 1 1 calc R . . . .
C4 C 0.3065(3) 0.6453(3) 1.1353(2) 0.0904(9) Uani 1 1 d . . . . .
H4A H 0.307064 0.597623 1.212587 0.109 Uiso 1 1 calc R . . . .
C13 C 0.1653(4) 0.4516(3) 0.8603(3) 0.1034(11) Uani 1 1 d . . . . .
H13 H 0.168882 0.371191 0.903791 0.124 Uiso 1 1 calc R . . . .
C12 C 0.0468(4) 0.5001(4) 0.8583(3) 0.1145(14) Uani 1 1 d . . . . .
H12 H -0.030654 0.451709 0.900163 0.137 Uiso 1 1 calc R . . . .
C22 C 0.8767(3) 0.8763(3) -0.1105(3) 0.1082(11) Uani 1 1 d . . . . .
H22A H 0.836893 0.946905 -0.150305 0.162 Uiso 1 1 calc GR . . . .
H22B H 0.826722 0.807022 -0.103906 0.162 Uiso 1 1 calc GR . . . .
H22C H 0.966197 0.876984 -0.155405 0.162 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.1484 0.1585 '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
O1 S1 N5 106.25(9) . . ?
O1 S1 O2 120.38(11) . . ?
O1 S1 C16 108.21(12) . . ?
N5 S1 C16 108.63(11) . . ?
O2 S1 N5 105.28(10) . . ?
O2 S1 C16 107.63(12) . . ?
N2 N1 C6 118.8(2) . . ?
C7 N1 N2 108.4(2) . . ?
C7 N1 C6 132.8(2) . . ?
C15 N5 S1 117.38(14) . . ?
C15 N5 C23 122.19(17) . . ?
C23 N5 S1 118.85(14) . . ?
C7 N4 N3 106.6(2) . . ?
C19 O5 C22 118.7(2) . . ?
N3 N2 N1 106.3(2) . . ?
N2 N3 N4 111.4(2) . . ?
C15 C8 C9 127.89(19) . . ?
C15 C8 C7 113.71(18) . . ?
C7 C8 C9 118.22(19) . . ?
C14 C9 C8 120.6(2) . . ?
C14 C9 C10 118.9(2) . . ?
C10 C9 C8 120.5(2) . . ?
C8 C15 N5 128.54(19) . . ?
O3 C24 C23 110.21(18) . . ?
O3 C24 C25 110.33(17) . . ?
C25 C24 C23 109.93(18) . . ?
N1 C7 C8 129.0(2) . . ?
N4 C7 N1 107.29(19) . . ?
N4 C7 C8 123.7(2) . . ?
N5 C23 C24 112.73(17) . . ?
C1 C6 N1 121.1(2) . . ?
C1 C6 C5 120.4(3) . . ?
C5 C6 N1 118.4(2) . . ?
O4 C25 C24 111.60(19) . . ?
C21 C16 S1 121.4(2) . . ?
C21 C16 C17 118.6(3) . . ?
C17 C16 S1 119.8(2) . . ?
C6 C1 C2 119.7(2) . . ?
O5 C19 C20 125.3(3) . . ?
O5 C19 C18 115.4(3) . . ?
C20 C19 C18 119.2(3) . . ?
C9 C14 C13 120.0(3) . . ?
C3 C2 C1 119.5(3) . . ?
C11 C10 C9 120.0(3) . . ?
C2 C3 Cl1 119.7(2) . . ?
C4 C3 Cl1 119.0(2) . . ?
C4 C3 C2 121.3(3) . . ?
C16 C21 C20 121.3(3) . . ?
C6 C5 C4 119.9(3) . . ?
C18 C17 C16 120.5(3) . . ?
C19 C20 C21 120.0(3) . . ?
C17 C18 C19 120.3(3) . . ?
C12 C11 C10 119.6(3) . . ?
C3 C4 C5 119.2(3) . . ?
C12 C13 C14 119.6(3) . . ?
C11 C12 C13 121.9(3) . . ?
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 O1 1.4257(17) . ?
S1 N5 1.6622(18) . ?
S1 O2 1.4272(17) . ?
S1 C16 1.749(3) . ?
Cl1 C3 1.739(3) . ?
O3 C24 1.411(2) . ?
O4 C25 1.412(3) . ?
N1 N2 1.365(2) . ?
N1 C7 1.355(3) . ?
N1 C6 1.423(3) . ?
N5 C15 1.395(3) . ?
N5 C23 1.487(2) . ?
N4 N3 1.363(3) . ?
N4 C7 1.320(3) . ?
O5 C19 1.341(3) . ?
O5 C22 1.428(3) . ?
N2 N3 1.273(3) . ?
C8 C9 1.475(3) . ?
C8 C15 1.343(3) . ?
C8 C7 1.456(3) . ?
C9 C14 1.381(3) . ?
C9 C10 1.394(3) . ?
C24 C23 1.528(3) . ?
C24 C25 1.503(3) . ?
C6 C1 1.367(3) . ?
C6 C5 1.371(3) . ?
C16 C21 1.363(4) . ?
C16 C17 1.390(3) . ?
C1 C2 1.375(3) . ?
C19 C20 1.369(4) . ?
C19 C18 1.389(4) . ?
C14 C13 1.388(4) . ?
C2 C3 1.365(3) . ?
C10 C11 1.382(4) . ?
C3 C4 1.363(4) . ?
C21 C20 1.383(4) . ?
C5 C4 1.374(4) . ?
C17 C18 1.369(4) . ?
C11 C12 1.351(5) . ?
C13 C12 1.354(5) . ?
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 -0.846 0.500 195.1 53.0 '0.5 chloroform'
