#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:54:16 +0300 (Thu, 05 May 2022) $
#$Revision: 275057 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/85/7158592.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_7158592
loop_
_publ_author_name
'Dai, Qing-Song'
'Li, Jun-Long'
'Wang, Qi-Wei'
'Yang, Si-Lin'
'Tao, Ying-Mao'
'He, Mei-Hao'
'Li, Qing-Zhu'
'Han, Bo'
'Zhang, Xiang'
_publ_section_title
;
 Sulphur ylide-mediated cyclopropanation and subsequent spirocyclopropane
 rearrangement reactions.
;
_journal_issue                   17
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3486
_journal_page_last               3490
_journal_paper_doi               10.1039/d2ob00466f
_journal_volume                  20
_journal_year                    2022
_chemical_formula_moiety         'C28 H20 N2 O3 S2'
_chemical_formula_sum            'C28 H20 N2 O3 S2'
_chemical_formula_weight         496.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-04 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                112.336(3)
_cell_angle_beta                 91.537(3)
_cell_angle_gamma                112.501(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4722(9)
_cell_length_b                   11.6024(9)
_cell_length_c                   11.8100(11)
_cell_measurement_reflns_used    5926
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.685
_cell_measurement_theta_min      2.442
_cell_volume                     1315.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      185.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29591
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         1.962
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0795 after correction.
The Ratio of minimum to maximum transmission is 0.8124.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0503
_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)+(0.0552P)²+0.2234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4037
_reflns_number_total             6044
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00466f2.cif
_cod_data_source_block           mo_ljl_dqs_0304_160k_0m_a
_cod_depositor_comments
'Adding full bibliography for 7158590--7158592.cif.'
_cod_original_cell_volume        1315.76(19)
_cod_database_code               7158592
_shelx_shelxl_version_number     2014/7
_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   0.979
_shelx_estimated_absorpt_t_min   0.906
_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. Uiso/Uaniso restraints and constraints
Uanis(S2A) = Uanis(S2)
3. Others
 Sof(H15A)=Sof(S2A)=1-FVAR(1)
 Sof(S2)=Sof(H15)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C24(H24)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15), C15(H15A), C17(H17),
 C18(H18), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31)
4.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'
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 0.25563(5) 0.46687(5) 0.93973(5) 0.02997(15) Uani 1 1 d . . . . .
S2 S 0.84088(7) 0.92990(10) 0.77127(13) 0.0451(3) Uani 0.898(3) 1 d . . P A 1
O1 O 0.21747(16) 0.52203(16) 1.05499(15) 0.0390(4) Uani 1 1 d . . . . .
O2 O 0.34296(15) 0.40493(16) 0.93427(16) 0.0367(4) Uani 1 1 d . . . . .
O3 O 0.18147(15) 0.68721(16) 0.92623(18) 0.0415(4) Uani 1 1 d . . . . .
N1 N 0.33101(16) 0.59440(17) 0.89847(18) 0.0283(4) Uani 1 1 d . . . . .
N2 N 0.60295(17) 0.95296(17) 0.81173(17) 0.0305(4) Uani 1 1 d . . . . .
C4 C -0.2163(3) 0.0696(4) 0.5330(4) 0.0839(12) Uani 1 1 d . . . . .
H4A H -0.1903 0.0323 0.4537 0.126 Uiso 1 1 calc R U . . .
H4B H -0.2678 0.1177 0.5248 0.126 Uiso 1 1 calc R U . . .
H4C H -0.2678 -0.0059 0.5545 0.126 Uiso 1 1 calc R U . . .
C5 C -0.0982(3) 0.1689(3) 0.6346(3) 0.0543(8) Uani 1 1 d . . . . .
C6 C -0.1086(3) 0.2486(3) 0.7513(3) 0.0614(9) Uani 1 1 d . . . . .
H6 H -0.1914 0.2405 0.7673 0.074 Uiso 1 1 calc R U . . .
C7 C -0.0015(2) 0.3402(3) 0.8458(3) 0.0468(7) Uani 1 1 d . . . . .
H7 H -0.0104 0.3945 0.9258 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1182(2) 0.3514(2) 0.8219(2) 0.0319(5) Uani 1 1 d . . . . .
C9 C 0.2843(2) 0.6913(2) 0.9025(2) 0.0300(5) Uani 1 1 d . . . . .
C10 C 0.38689(19) 0.7925(2) 0.8716(2) 0.0265(5) Uani 1 1 d . . . . .
C11 C 0.3861(2) 0.9076(2) 0.8558(2) 0.0283(5) Uani 1 1 d . . . . .
C12 C 0.2854(2) 0.9491(2) 0.8699(2) 0.0341(5) Uani 1 1 d . . . . .
H12 H 0.2111 0.9007 0.8948 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2945(2) 1.0596(2) 0.8475(2) 0.0374(6) Uani 1 1 d . . . . .
H13 H 0.2256 1.0866 0.8562 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4038(2) 1.1329(2) 0.8122(2) 0.0377(6) Uani 1 1 d . . . . .
H14 H 0.4083 1.2090 0.7968 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9413(3) 0.8628(3) 0.7973(4) 0.0668(9) Uani 1 1 d . . . . .
H15 H 1.0253 0.8872 0.7791 0.080 Uiso 0.898(3) 1 calc R U P A 1
H15A H 1.0066 0.8683 0.7491 0.080 Uiso 0.102(3) 1 calc R U P A 2
C16 C 0.7227(2) 0.8322(2) 0.8274(2) 0.0319(5) Uani 1 1 d . . . . .
C17 C 0.7640(2) 0.7513(2) 0.8626(2) 0.0374(6) Uani 1 1 d . . . . .
H17 H 0.7126 0.6888 0.8942 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8900(2) 0.7711(3) 0.8467(3) 0.0548(8) Uani 1 1 d . . . . .
H18 H 0.9341 0.7254 0.8682 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6022(2) 0.8477(2) 0.8315(2) 0.0266(5) Uani 1 1 d . . . . .
C20 C 0.4983(2) 0.9826(2) 0.8211(2) 0.0277(5) Uani 1 1 d . . . . .
C21 C 0.5041(2) 1.0962(2) 0.7994(2) 0.0357(5) Uani 1 1 d . . . . .
H21 H 0.5781 1.1473 0.7759 0.043 Uiso 1 1 calc R U . . .
C22 C 0.0234(3) 0.1816(3) 0.6130(3) 0.0540(7) Uani 1 1 d . . . . .
H22 H 0.0323 0.1278 0.5328 0.065 Uiso 1 1 calc R U . . .
C23 C 0.1321(2) 0.2713(2) 0.7065(3) 0.0438(6) Uani 1 1 d . . . . .
H23 H 0.2148 0.2778 0.6916 0.053 Uiso 1 1 calc R U . . .
C24 C 0.45915(19) 0.6235(2) 0.8623(2) 0.0261(5) Uani 1 1 d . . . . .
H24 H 0.5235 0.6345 0.9289 0.031 Uiso 1 1 calc R U . . .
C25 C 0.48989(19) 0.7596(2) 0.8567(2) 0.0262(5) Uani 1 1 d . . . . .
C26 C 0.4513(2) 0.5116(2) 0.7367(2) 0.0285(5) Uani 1 1 d . . . . .
C27 C 0.3763(2) 0.4881(2) 0.6291(2) 0.0368(5) Uani 1 1 d . . . . .
H27 H 0.3329 0.5444 0.6333 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3644(3) 0.3836(3) 0.5162(2) 0.0449(6) Uani 1 1 d . . . . .
H28 H 0.3119 0.3671 0.4431 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4289(3) 0.3027(3) 0.5095(3) 0.0472(7) Uani 1 1 d . . . . .
H29 H 0.4211 0.2308 0.4317 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5048(3) 0.3266(2) 0.6158(3) 0.0452(6) Uani 1 1 d . . . . .
H30 H 0.5491 0.2711 0.6111 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5165(2) 0.4317(2) 0.7298(2) 0.0349(5) Uani 1 1 d . . . . .
H31 H 0.5692 0.4484 0.8028 0.042 Uiso 1 1 calc R U . . .
S2A S 0.8542(7) 0.9775(10) 0.8459(12) 0.0451(3) Uani 0.102(3) 1 d . . P A 2
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
O1 S1 O2 119.40(10) . . ?
O1 S1 N1 108.24(10) . . ?
O1 S1 C8 109.31(11) . . ?
O2 S1 N1 104.05(9) . . ?
O2 S1 C8 109.26(10) . . ?
N1 S1 C8 105.66(10) . . ?
C15 S2 C16 91.17(13) . . ?
C9 N1 S1 123.24(15) . . ?
C9 N1 C24 113.15(17) . . ?
C24 N1 S1 123.48(13) . . ?
C19 N2 C20 120.38(19) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 C22 118.4(3) . . ?
C22 C5 C4 120.9(3) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 S1 119.88(19) . . ?
C7 C8 C23 121.1(2) . . ?
C23 C8 S1 119.02(18) . . ?
O3 C9 N1 125.1(2) . . ?
O3 C9 C10 130.0(2) . . ?
N1 C9 C10 104.86(17) . . ?
C11 C10 C9 128.30(19) . . ?
C25 C10 C9 109.94(18) . . ?
C25 C10 C11 121.76(19) . . ?
C10 C11 C20 114.82(19) . . ?
C12 C11 C10 125.5(2) . . ?
C12 C11 C20 119.64(19) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.7 . . ?
C21 C14 C13 120.6(2) . . ?
C21 C14 H14 119.7 . . ?
S2 C15 H15 123.4 . . ?
C18 C15 S2 113.3(2) . . ?
C18 C15 H15 123.4 . . ?
C18 C15 H15A 127.8 . . ?
C18 C15 S2A 104.4(3) . . ?
S2A C15 H15A 127.8 . . ?
C17 C16 S2 110.52(17) . . ?
C17 C16 C19 131.2(2) . . ?
C17 C16 S2A 108.5(3) . . ?
C19 C16 S2 118.24(16) . . ?
C19 C16 S2A 114.2(3) . . ?
C16 C17 H17 123.6 . . ?
C16 C17 C18 112.8(2) . . ?
C18 C17 H17 123.6 . . ?
C15 C18 C17 112.2(2) . . ?
C15 C18 H18 123.9 . . ?
C17 C18 H18 123.9 . . ?
N2 C19 C16 115.29(19) . . ?
N2 C19 C25 120.51(19) . . ?
C25 C19 C16 124.19(19) . . ?
N2 C20 C11 123.12(19) . . ?
N2 C20 C21 118.2(2) . . ?
C21 C20 C11 118.66(19) . . ?
C14 C21 C20 120.3(2) . . ?
C14 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C5 C22 H22 119.5 . . ?
C23 C22 C5 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C8 C23 C22 118.9(3) . . ?
C8 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
N1 C24 H24 110.5 . . ?
N1 C24 C25 100.72(15) . . ?
N1 C24 C26 111.68(16) . . ?
C25 C24 H24 110.5 . . ?
C25 C24 C26 112.51(18) . . ?
C26 C24 H24 110.5 . . ?
C10 C25 C19 119.10(18) . . ?
C10 C25 C24 110.88(18) . . ?
C19 C25 C24 129.89(18) . . ?
C27 C26 C24 120.02(19) . . ?
C31 C26 C24 120.3(2) . . ?
C31 C26 C27 119.7(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.9(2) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C16 S2A C15 85.7(4) . . ?
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 1.4277(17) . ?
S1 O2 1.4296(15) . ?
S1 N1 1.6631(18) . ?
S1 C8 1.751(2) . ?
S2 C15 1.696(3) . ?
S2 C16 1.733(2) . ?
O3 C9 1.207(3) . ?
N1 C9 1.406(3) . ?
N1 C24 1.490(3) . ?
N2 C19 1.325(3) . ?
N2 C20 1.365(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.507(4) . ?
C5 C6 1.376(4) . ?
C5 C22 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(3) . ?
C8 C23 1.381(3) . ?
C9 C10 1.479(3) . ?
C10 C11 1.420(3) . ?
C10 C25 1.371(3) . ?
C11 C12 1.403(3) . ?
C11 C20 1.423(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(3) . ?
C14 H14 0.9500 . ?
C14 C21 1.365(3) . ?
C15 H15 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C18 1.353(4) . ?
C15 S2A 1.889(9) . ?
C16 C17 1.380(3) . ?
C16 C19 1.461(3) . ?
C16 S2A 1.709(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(3) . ?
C18 H18 0.9500 . ?
C19 C25 1.427(3) . ?
C20 C21 1.414(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.508(3) . ?
C24 C26 1.528(3) . ?
C26 C27 1.388(3) . ?
C26 C31 1.379(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(3) . ?
C31 H31 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
S1 N1 C9 O3 -6.1(3) . . . . ?
S1 N1 C9 C10 174.12(15) . . . . ?
S1 N1 C24 C25 -170.77(15) . . . . ?
S1 N1 C24 C26 69.6(2) . . . . ?
S1 C8 C23 C22 -179.1(2) . . . . ?
S2 C15 C18 C17 1.1(4) . . . . ?
S2 C16 C17 C18 1.3(3) . . . . ?
S2 C16 C19 N2 -11.1(3) . . . . ?
S2 C16 C19 C25 169.84(18) . . . . ?
O1 S1 N1 C9 -45.9(2) . . . . ?
O1 S1 N1 C24 129.58(17) . . . . ?
O1 S1 C8 C7 8.1(2) . . . . ?
O1 S1 C8 C23 -170.97(19) . . . . ?
O2 S1 N1 C9 -173.85(17) . . . . ?
O2 S1 N1 C24 1.62(19) . . . . ?
O2 S1 C8 C7 140.4(2) . . . . ?
O2 S1 C8 C23 -38.6(2) . . . . ?
O3 C9 C10 C11 -3.7(4) . . . . ?
O3 C9 C10 C25 177.4(2) . . . . ?
N1 S1 C8 C7 -108.2(2) . . . . ?
N1 S1 C8 C23 72.8(2) . . . . ?
N1 C9 C10 C11 176.1(2) . . . . ?
N1 C9 C10 C25 -2.8(2) . . . . ?
N1 C24 C25 C10 -6.8(2) . . . . ?
N1 C24 C25 C19 177.4(2) . . . . ?
N1 C24 C26 C27 62.3(3) . . . . ?
N1 C24 C26 C31 -116.4(2) . . . . ?
N2 C19 C25 C10 -6.0(3) . . . . ?
N2 C19 C25 C24 169.5(2) . . . . ?
N2 C20 C21 C14 -177.6(2) . . . . ?
C4 C5 C6 C7 179.9(3) . . . . ?
C4 C5 C22 C23 -179.1(3) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C5 C22 C23 C8 -1.6(4) . . . . ?
C6 C5 C22 C23 0.5(4) . . . . ?
C6 C7 C8 S1 179.9(2) . . . . ?
C6 C7 C8 C23 -1.1(4) . . . . ?
C7 C8 C23 C22 1.9(4) . . . . ?
C8 S1 N1 C9 71.11(19) . . . . ?
C8 S1 N1 C24 -113.42(18) . . . . ?
C9 N1 C24 C25 5.1(2) . . . . ?
C9 N1 C24 C26 -114.54(19) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C9 C10 C11 C20 -177.5(2) . . . . ?
C9 C10 C25 C19 -177.41(19) . . . . ?
C9 C10 C25 C24 6.3(3) . . . . ?
C10 C11 C12 C13 -177.6(2) . . . . ?
C10 C11 C20 N2 -4.3(3) . . . . ?
C10 C11 C20 C21 178.0(2) . . . . ?
C11 C10 C25 C19 3.6(3) . . . . ?
C11 C10 C25 C24 -172.72(19) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C11 C20 C21 C14 0.2(3) . . . . ?
C12 C11 C20 N2 176.6(2) . . . . ?
C12 C11 C20 C21 -1.1(3) . . . . ?
C12 C13 C14 C21 -0.2(4) . . . . ?
C13 C14 C21 C20 0.5(4) . . . . ?
C15 S2 C16 C17 -0.6(2) . . . . ?
C15 S2 C16 C19 178.8(2) . . . . ?
C16 S2 C15 C18 -0.3(3) . . . . ?
C16 C17 C18 C15 -1.6(4) . . . . ?
C16 C19 C25 C10 173.0(2) . . . . ?
C16 C19 C25 C24 -11.5(4) . . . . ?
C17 C16 C19 N2 168.1(2) . . . . ?
C17 C16 C19 C25 -10.9(4) . . . . ?
C17 C16 S2A C15 34.8(5) . . . . ?
C18 C15 S2A C16 -35.3(5) . . . . ?
C19 N2 C20 C11 2.1(3) . . . . ?
C19 N2 C20 C21 179.8(2) . . . . ?
C19 C16 C17 C18 -177.9(2) . . . . ?
C19 C16 S2A C15 -169.3(3) . . . . ?
C20 N2 C19 C16 -175.90(19) . . . . ?
C20 N2 C19 C25 3.2(3) . . . . ?
C20 C11 C12 C13 1.4(3) . . . . ?
C22 C5 C6 C7 0.3(5) . . . . ?
C24 N1 C9 O3 178.0(2) . . . . ?
C24 N1 C9 C10 -1.8(2) . . . . ?
C24 C26 C27 C28 -177.3(2) . . . . ?
C24 C26 C31 C30 177.6(2) . . . . ?
C25 C10 C11 C12 -179.6(2) . . . . ?
C25 C10 C11 C20 1.3(3) . . . . ?
C25 C24 C26 C27 -50.1(3) . . . . ?
C25 C24 C26 C31 131.1(2) . . . . ?
C26 C24 C25 C10 112.2(2) . . . . ?
C26 C24 C25 C19 -63.6(3) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C27 C26 C31 C30 -1.2(3) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C26 0.5(4) . . . . ?
C31 C26 C27 C28 1.4(4) . . . . ?
S2A C15 C18 C17 26.5(5) . . . . ?
S2A C16 C17 C18 -27.7(5) . . . . ?
S2A C16 C19 N2 19.1(5) . . . . ?
S2A C16 C19 C25 -159.9(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 0.500 0.500 193.9 46.6 ?
2 0.500 1.000 0.500 16.6 0.0 ?
