#------------------------------------------------------------------------------
#$Date: 2026-03-05 01:58:18 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304820 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/68/1576807.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_1576807
loop_
_publ_author_name
'Mrózek, Ondřej'
'Heil, Tabea'
'Hanzl, Lukáš'
'Belyaev, Andrey'
'Sen, Indranil'
'Pilch, Patrick'
'Wang, Zhe'
'Steffen, Andreas'
_publ_section_title
;
 Sodium-based donor-acceptor assemblies featuring thermally activated
 delayed fluorescence enabled by highly efficient through-space charge
 transfer.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              4803
_journal_page_last               4813
_journal_paper_doi               10.1039/d5sc08432f
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C26 H14 N6 Na, C12 H21 S Si2'
_chemical_formula_sum            'C38 H35 N6 Na S Si2'
_chemical_formula_weight         686.95
_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_block_doi                 10.5517/ccdc.csd.cc2gt0p0
_audit_creation_date             2023-08-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2023-08-11 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.8040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9815(3)
_cell_length_b                   13.4030(3)
_cell_length_c                   20.4053(4)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      70.050
_cell_measurement_theta_min      3.947
_cell_volume                     4092.42(15)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 HPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'CMOS Photon 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62124
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.145
_diffrn_reflns_theta_min         2.953
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1063 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.8704.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_preparation       'Crystallization from THF solution'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00102(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7763
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0817
_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)+(0.0793P)²+11.4583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5654
_reflns_number_total             7763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc08432f2.cif
_cod_data_source_block           work_CCDC1
_cod_database_code               1576807
_shelx_shelxl_version_number     2019/3
_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   0.938
_shelx_estimated_absorpt_t_min   0.842
_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32-C31 = C29-C28 = C28-C27
 1.37 with sigma of 0.02
 C32-C27
 1.38 with sigma of 0.02
 C31-C30 = C30-C29
 1.36 with sigma of 0.02
 C32-C28
 2.38 with sigma of 0.04
 C31-C29
 2.36 with sigma of 0.04
 C32-C30 = C30-C28 = C29-C27
 2.37 with sigma of 0.04
 C32-C31 \\sim C31-C30 \\sim C30-C29 \\sim C29-C28 \\sim C28-C27 \\sim C27-C32
 with sigma of 0.02
 C32-C28 \\sim C32-C30 \\sim C28-C30 \\sim C29-C31 \\sim C29-C27 \\sim C27-C31
 with sigma of 0.04
 Si2-C34 \\sim Si1A-C34A
 with sigma of 0.02
 Si2-C35 \\sim Si1A-C33A
 with sigma of 0.02
 Si2-C28 \\sim Si1A-C32A
 with sigma of 0.02
 C31-C29 \\sim C29A-C31A
 with sigma of 0.04
 C37-C32 \\sim C37A-C28A
 with sigma of 0.04
 Si1-C36 \\sim Si2A-C38A
 with sigma of 0.02
 Si1-C37 \\sim Si2A-C37A
 with sigma of 0.02
 Si1-C38 \\sim Si2A-C36A
 with sigma of 0.02
 Si1-C32 \\sim Si2A-C28A
 with sigma of 0.02
 S1-C27 \\sim S1A-C27A
 with sigma of 0.02
 C36-C37 \\sim C38A-C37A
 with sigma of 0.04
 C34-C28 \\sim C34A-C32A
 with sigma of 0.04
 Si2-C33 \\sim Si1A-C35A
 with sigma of 0.02
 C36-C32 \\sim C38A-C28A
 with sigma of 0.04
 C32-C30 \\sim C28A-C30A
 with sigma of 0.04
 C32-C31 \\sim C28A-C29A
 with sigma of 0.02
 C32-C27 \\sim C28A-C27A
 with sigma of 0.02
 C29-C27 \\sim C31A-C27A
 with sigma of 0.04
 C31-C30 \\sim C29A-C30A
 with sigma of 0.02
 C30-C29 \\sim C30A-C31A
 with sigma of 0.02
 C34-C33 \\sim C34A-C35A
 with sigma of 0.04
 C29-C28 \\sim C31A-C32A
 with sigma of 0.02
 C36-C38 \\sim C38A-C36A
 with sigma of 0.04
 C28-C27 \\sim C32A-C27A
 with sigma of 0.02
 C33-C28 \\sim C35A-C32A
 with sigma of 0.04
 C37-C38 \\sim C37A-C36A
 with sigma of 0.04
 C38-C32 \\sim C36A-C28A
 with sigma of 0.04
 C32-C28 \\sim C28A-C32A
 with sigma of 0.04
 S1-C32 \\sim S1A-C28A
 with sigma of 0.04
 S1-C28 \\sim S1A-C32A
 with sigma of 0.04
 C31-C27 \\sim C29A-C27A
 with sigma of 0.04
 Si2-C29 \\sim Si1A-C31A
 with sigma of 0.04
 Si2-C27 \\sim Si1A-C27A
 with sigma of 0.04
 C30-C28 \\sim C30A-C32A
 with sigma of 0.04
 Si1-C31 \\sim Si2A-C29A
 with sigma of 0.04
 Si1-C27 \\sim Si2A-C27A
 with sigma of 0.04
 C35-C34 \\sim C33A-C34A
 with sigma of 0.04
 C35-C33 \\sim C33A-C35A
 with sigma of 0.04
 C35-C28 \\sim C33A-C32A
 with sigma of 0.04
3. Restrained planarity
 C27, C28, C29, C30, C31, C32
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C33A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C38) = Uanis(C37A)
Uanis(C31A) = Uanis(C32A)
Uanis(C29A) = Uanis(C30A)
5. Rigid body (RIGU) restrains
 C27, C28, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C27(0.7) C27A(0.3) C28(0.7) C28A(0.3) C29(0.7) H29(0.7) C29A(0.3)
 H29A(0.3) C30(0.7) H30(0.7) C30A(0.3) H30A(0.3) C31(0.7) H31(0.7) C31A(0.3)
 H31A(0.3) C32(0.7) C32A(0.3) C33(0.7) H33A(0.7) H33B(0.7) H33C(0.7) C33A(0.3)
 H33D(0.3) H33E(0.3) H33F(0.3) C34(0.7) H34A(0.7) H34B(0.7) H34C(0.7) C34A(0.3)
 H34D(0.3) H34E(0.3) H34F(0.3) C35(0.7) H35A(0.7) H35B(0.7) H35C(0.7) C35A(0.3)
 H35D(0.3) H35E(0.3) H35F(0.3) C36(0.7) H36A(0.7) H36B(0.7) H36C(0.7) C36A(0.3)
 H36D(0.3) H36E(0.3) H36F(0.3) C37(0.7) H37A(0.7) H37B(0.7) H37C(0.7) C37A(0.3)
 H37D(0.3) H37E(0.3) H37F(0.3) C38(0.7) H38A(0.7) H38B(0.7) H38C(0.7) C38A(0.3)
 H38D(0.3) H38E(0.3) H38F(0.3) S1(0.7) S1A(0.3) Si1(0.7) Si1A(0.3) Si2(0.7)
 Si2A(0.3)
7.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C22(H22), C23(H23), C24(H24), C29(H29),
 C29A(H29A), C30(H30), C30A(H30A), C31(H31), C31A(H31A)
7.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C33A(H33D,H33E,H33F), C34(H34A,H34B,H34C), C34A(H34D,
 H34E,H34F), C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F), C36(H36A,H36B,H36C),
 C36A(H36D,H36E,H36F), C37(H37A,H37B,H37C), C37A(H37D,H37E,H37F), C38(H38A,H38B,
 H38C), C38A(H38D,H38E,H38F)
;
_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+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
C1 C 0.3783(3) -0.0028(3) 0.1827(2) 0.0381(10) Uani 1 1 d . . . . .
C2 C 0.4407(3) -0.0839(3) 0.1780(2) 0.0324(9) Uani 1 1 d . . . . .
C3 C 0.5161(3) -0.0867(3) 0.2250(2) 0.0338(9) Uani 1 1 d . . . . .
C4 C 0.5316(3) -0.0151(3) 0.2750(2) 0.0449(11) Uani 1 1 d . . . . .
H4 H 0.491658 0.039391 0.279098 0.054 Uiso 1 1 calc R U . . .
C5 C 0.6044(3) -0.0249(4) 0.3172(2) 0.0506(13) Uani 1 1 d . . . . .
H5 H 0.615722 0.021902 0.351609 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6622(3) -0.1054(3) 0.3088(2) 0.0438(11) Uani 1 1 d . . . . .
H6 H 0.713278 -0.111086 0.338044 0.053 Uiso 1 1 calc R U . . .
C7 C 0.5784(3) -0.1658(3) 0.22029(19) 0.0298(8) Uani 1 1 d . . . . .
C8 C 0.5659(2) -0.2411(3) 0.16916(18) 0.0265(8) Uani 1 1 d . . . . .
C9 C 0.6152(3) -0.3817(3) 0.11881(19) 0.0308(9) Uani 1 1 d . . . . .
H9 H 0.658760 -0.432762 0.115619 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5414(3) -0.3824(3) 0.0738(2) 0.0344(9) Uani 1 1 d . . . . .
H10 H 0.535374 -0.433012 0.041267 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4783(3) -0.3092(3) 0.0775(2) 0.0343(9) Uani 1 1 d . . . . .
H11 H 0.427312 -0.308643 0.047904 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4901(2) -0.2342(3) 0.12592(19) 0.0290(8) Uani 1 1 d . . . . .
C13 C 0.4277(3) -0.1547(3) 0.1306(2) 0.0328(9) Uani 1 1 d . . . . .
H13 H 0.377034 -0.151108 0.100802 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1428(3) 0.3834(3) 0.3078(2) 0.0399(10) Uani 1 1 d . . . . .
H14 H 0.193627 0.382199 0.337500 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0792(3) 0.4587(4) 0.3153(2) 0.0465(11) Uani 1 1 d . . . . .
H15 H 0.085758 0.505576 0.350146 0.056 Uiso 1 1 calc R U . . .
C16 C 0.0076(3) 0.4632(4) 0.2715(2) 0.0464(12) Uani 1 1 d . . . . .
H16 H -0.036297 0.513718 0.275282 0.056 Uiso 1 1 calc R U . . .
C17 C -0.0007(3) 0.3933(3) 0.2211(2) 0.0371(10) Uani 1 1 d . . . . .
C18 C -0.1364(3) 0.4745(4) 0.1755(2) 0.0483(12) Uani 1 1 d . . . . .
C19 C -0.0725(3) 0.3949(3) 0.1721(2) 0.0391(10) Uani 1 1 d . . . . .
C20 C -0.0806(3) 0.3241(3) 0.1244(2) 0.0389(10) Uani 1 1 d . . . . .
H20 H -0.129731 0.325904 0.093144 0.047 Uiso 1 1 calc R U . . .
C21 C -0.0149(3) 0.2469(3) 0.1212(2) 0.0342(9) Uani 1 1 d . . . . .
C22 C -0.0200(3) 0.1719(3) 0.0719(2) 0.0369(10) Uani 1 1 d . . . . .
H22 H -0.069140 0.169666 0.040729 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0468(3) 0.1033(3) 0.0703(2) 0.0355(9) Uani 1 1 d . . . . .
H23 H 0.045288 0.053198 0.037353 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1178(3) 0.1071(3) 0.1173(2) 0.0320(9) Uani 1 1 d . . . . .
H24 H 0.163983 0.058932 0.114863 0.038 Uiso 1 1 calc R U . . .
C25 C 0.0588(2) 0.2434(3) 0.16669(19) 0.0285(8) Uani 1 1 d . . . . .
C26 C 0.0657(3) 0.3190(3) 0.21810(19) 0.0304(9) Uani 1 1 d . . . . .
C27 C 0.2536(4) -0.2285(4) 0.0090(3) 0.0186(11) Uani 0.7 1 d D U P A 1
C27A C 0.2501(10) -0.2767(9) -0.0079(8) 0.054(6) Uani 0.3 1 d D . P B 2
C28 C 0.3053(3) -0.2580(3) -0.0447(2) 0.0194(10) Uani 0.7 1 d D U P A 1
C28A C 0.1982(10) -0.2508(9) 0.0447(7) 0.067(6) Uani 0.3 1 d D . P B 2
C29 C 0.3233(3) -0.3584(3) -0.0557(2) 0.0203(10) Uani 0.7 1 d D U P A 1
H29 H 0.355956 -0.376218 -0.092708 0.024 Uiso 0.7 1 calc R U P A 1
C29A C 0.1806(10) -0.1495(9) 0.0587(8) 0.049(4) Uani 0.3 1 d D . P B 2
H29A H 0.146022 -0.131796 0.094752 0.059 Uiso 0.3 1 calc R U P B 2
C30 C 0.2945(7) -0.4350(6) -0.0135(4) 0.035(2) Uani 0.7 1 d D U P A 1
H30 H 0.310086 -0.502978 -0.019705 0.042 Uiso 0.7 1 calc R U P A 1
C30A C 0.2149(16) -0.0769(12) 0.0191(11) 0.049(4) Uani 0.3 1 d D . P B 2
H30A H 0.203130 -0.008728 0.027941 0.059 Uiso 0.3 1 calc R U P B 2
C31 C 0.2419(3) -0.4048(3) 0.0376(2) 0.0236(10) Uani 0.7 1 d D U P A 1
H31 H 0.218604 -0.454679 0.065112 0.028 Uiso 0.7 1 calc R U P A 1
C31A C 0.2661(11) -0.1014(10) -0.0335(9) 0.073(4) Uani 0.3 1 d D . P B 2
H31A H 0.288233 -0.050075 -0.060505 0.088 Uiso 0.3 1 calc R U P B 2
C32 C 0.2221(3) -0.3064(4) 0.0504(2) 0.0213(11) Uani 0.7 1 d D U P A 1
C32A C 0.2856(11) -0.2024(10) -0.0471(8) 0.073(4) Uani 0.3 1 d D . P B 2
C33 C 0.4378(4) -0.0812(4) -0.0527(3) 0.0382(14) Uani 0.7 1 d D . P A 1
H33A H 0.406529 -0.044153 -0.019385 0.057 Uiso 0.7 1 calc R U P A 1
H33B H 0.464900 -0.034099 -0.082672 0.057 Uiso 0.7 1 calc R U P A 1
H33C H 0.484672 -0.122532 -0.031300 0.057 Uiso 0.7 1 calc R U P A 1
C33A C 0.380(2) -0.0977(16) -0.1586(15) 0.144(12) Uani 0.3 1 d D U P B 2
H33D H 0.325447 -0.056667 -0.161919 0.216 Uiso 0.3 1 calc R U P B 2
H33E H 0.401836 -0.108070 -0.202452 0.216 Uiso 0.3 1 calc R U P B 2
H33F H 0.425451 -0.063618 -0.130904 0.216 Uiso 0.3 1 calc R U P B 2
C34 C 0.2728(4) -0.0857(5) -0.1475(3) 0.0416(15) Uani 0.7 1 d D . P A 1
H34A H 0.228382 -0.129801 -0.169344 0.062 Uiso 0.7 1 calc R U P A 1
H34B H 0.302664 -0.046521 -0.180507 0.062 Uiso 0.7 1 calc R U P A 1
H34C H 0.242913 -0.040690 -0.117721 0.062 Uiso 0.7 1 calc R U P A 1
C34A C 0.4641(12) -0.279(2) -0.0970(14) 0.114(10) Uani 0.3 1 d D . P B 2
H34D H 0.487979 -0.248125 -0.056233 0.171 Uiso 0.3 1 calc R U P B 2
H34E H 0.505612 -0.267709 -0.131877 0.171 Uiso 0.3 1 calc R U P B 2
H34F H 0.456719 -0.350790 -0.090189 0.171 Uiso 0.3 1 calc R U P B 2
C35 C 0.4220(4) -0.2326(5) -0.1621(3) 0.0381(14) Uani 0.7 1 d D . P A 1
H35A H 0.467575 -0.274034 -0.139311 0.057 Uiso 0.7 1 calc R U P A 1
H35B H 0.450920 -0.184938 -0.190673 0.057 Uiso 0.7 1 calc R U P A 1
H35C H 0.381115 -0.275127 -0.188573 0.057 Uiso 0.7 1 calc R U P A 1
C35A C 0.2938(15) -0.297(2) -0.1878(12) 0.134(14) Uani 0.3 1 d D . P B 2
H35D H 0.286140 -0.365617 -0.172743 0.201 Uiso 0.3 1 calc R U P B 2
H35E H 0.329352 -0.296833 -0.226918 0.201 Uiso 0.3 1 calc R U P B 2
H35F H 0.235147 -0.267272 -0.198655 0.201 Uiso 0.3 1 calc R U P B 2
C36 C 0.2096(4) -0.1992(5) 0.1880(3) 0.0387(14) Uani 0.7 1 d D . P A 1
H36A H 0.270116 -0.224831 0.197558 0.058 Uiso 0.7 1 calc R U P A 1
H36B H 0.175919 -0.201309 0.227949 0.058 Uiso 0.7 1 calc R U P A 1
H36C H 0.213047 -0.130112 0.172515 0.058 Uiso 0.7 1 calc R U P A 1
C36A C 0.074(2) -0.2778(19) 0.1576(12) 0.151(15) Uani 0.3 1 d D . P B 2
H36D H 0.039076 -0.326519 0.181727 0.227 Uiso 0.3 1 calc R U P B 2
H36E H 0.032540 -0.230720 0.134927 0.227 Uiso 0.3 1 calc R U P B 2
H36F H 0.113808 -0.241316 0.188351 0.227 Uiso 0.3 1 calc R U P B 2
C37 C 0.0396(4) -0.2271(5) 0.0982(3) 0.0364(14) Uani 0.7 1 d D . P A 1
H37A H 0.044640 -0.156402 0.086771 0.055 Uiso 0.7 1 calc R U P A 1
H37B H -0.000490 -0.234441 0.134426 0.055 Uiso 0.7 1 calc R U P A 1
H37C H 0.015323 -0.264321 0.059952 0.055 Uiso 0.7 1 calc R U P A 1
C37A C 0.2175(10) -0.4282(11) 0.1434(8) 0.0521(17) Uani 0.3 1 d D . P B 2
H37D H 0.262411 -0.388736 0.168521 0.078 Uiso 0.3 1 calc R U P B 2
H37E H 0.247219 -0.471522 0.112569 0.078 Uiso 0.3 1 calc R U P B 2
H37F H 0.184052 -0.469112 0.173567 0.078 Uiso 0.3 1 calc R U P B 2
C38 C 0.1294(5) -0.3992(5) 0.1649(4) 0.0521(17) Uani 0.7 1 d D . P A 1
H38A H 0.101814 -0.445621 0.132807 0.078 Uiso 0.7 1 calc R U P A 1
H38B H 0.088855 -0.388123 0.200417 0.078 Uiso 0.7 1 calc R U P A 1
H38C H 0.185698 -0.427560 0.183003 0.078 Uiso 0.7 1 calc R U P A 1
C38A C 0.0567(14) -0.4222(18) 0.0460(11) 0.113(10) Uani 0.3 1 d D . P B 2
H38D H 0.039063 -0.480136 0.071658 0.169 Uiso 0.3 1 calc R U P B 2
H38E H 0.084801 -0.444965 0.006277 0.169 Uiso 0.3 1 calc R U P B 2
H38F H 0.003628 -0.382356 0.033634 0.169 Uiso 0.3 1 calc R U P B 2
N1 N 0.1243(2) 0.1745(2) 0.16543(15) 0.0284(7) Uani 1 1 d . . . . .
N2 N 0.1362(2) 0.3143(2) 0.26192(17) 0.0334(8) Uani 1 1 d . . . . .
N3 N 0.6503(2) -0.1744(2) 0.26258(17) 0.0343(8) Uani 1 1 d . . . . .
N4 N 0.6276(2) -0.3132(2) 0.16594(15) 0.0280(7) Uani 1 1 d . . . . .
N5 N 0.3295(3) 0.0628(3) 0.18829(19) 0.0461(10) Uani 1 1 d . . . . .
N6 N -0.1840(3) 0.5416(3) 0.1819(2) 0.0547(11) Uani 1 1 d . . . . .
Na1 Na 0.24739(9) 0.18214(10) 0.25110(7) 0.0273(4) Uani 1 1 d . . . . .
S1 S 0.22720(11) -0.10447(11) 0.02346(9) 0.0214(4) Uani 0.7 1 d D . P A 1
S1A S 0.2757(5) -0.4029(5) -0.0238(4) 0.0516(17) Uani 0.3 1 d D . P B 2
Si1 Si 0.15242(10) -0.27719(12) 0.12361(8) 0.0250(3) Uani 0.7 1 d D . P A 1
Si1A Si 0.3531(4) -0.2219(5) -0.1211(3) 0.0674(15) Uani 0.3 1 d D . P B 2
Si2 Si 0.35710(10) -0.16230(12) -0.09977(8) 0.0246(3) Uani 0.7 1 d D . P A 1
Si2A Si 0.1392(4) -0.3429(5) 0.0972(3) 0.077(2) Uani 0.3 1 d D . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Na Na 0.1353 0.1239 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2025-zstkc-v2 2025
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
N5 C1 C2 177.9(5) . . ?
C1 C2 C3 117.7(4) . . ?
C13 C2 C1 120.1(4) . . ?
C13 C2 C3 122.2(4) . . ?
C4 C3 C2 123.8(4) . . ?
C4 C3 C7 118.2(4) . . ?
C7 C3 C2 118.0(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.5(4) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 117.9 . . ?
N3 C6 C5 124.2(4) . . ?
N3 C6 H6 117.9 . . ?
C3 C7 C8 120.3(3) . . ?
N3 C7 C3 121.8(4) . . ?
N3 C7 C8 117.9(3) . . ?
C12 C8 C7 118.3(3) . . ?
N4 C8 C7 118.0(3) . . ?
N4 C8 C12 123.7(4) . . ?
C10 C9 H9 118.2 . . ?
N4 C9 H9 118.2 . . ?
N4 C9 C10 123.6(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C8 C12 C11 117.5(3) . . ?
C8 C12 C13 121.3(4) . . ?
C11 C12 C13 121.2(4) . . ?
C2 C13 C12 119.8(4) . . ?
C2 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 H14 118.1 . . ?
N2 C14 H14 118.1 . . ?
N2 C14 C15 123.8(4) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(4) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C19 122.8(4) . . ?
C16 C17 C26 118.1(4) . . ?
C26 C17 C19 119.1(4) . . ?
N6 C18 C19 175.0(6) . . ?
C17 C19 C18 117.2(4) . . ?
C20 C19 C17 121.8(4) . . ?
C20 C19 C18 121.0(4) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 122.0(4) . . ?
C25 C21 C20 120.9(4) . . ?
C25 C21 C22 117.1(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 118.1 . . ?
N1 C24 C23 123.8(4) . . ?
N1 C24 H24 118.1 . . ?
C21 C25 C26 118.5(3) . . ?
N1 C25 C21 123.9(4) . . ?
N1 C25 C26 117.6(3) . . ?
C17 C26 C25 119.8(4) . . ?
N2 C26 C17 122.2(4) . . ?
N2 C26 C25 118.0(3) . . ?
C28 C27 C32 117.2(4) . . ?
C28 C27 S1 122.1(4) . . ?
C32 C27 S1 120.7(4) . . ?
C28A C27A S1A 120.8(9) . . ?
C32A C27A C28A 120.2(11) . . ?
C32A C27A S1A 119.0(10) . . ?
C27 C28 Si2 121.4(4) . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 Si2 118.0(4) . . ?
C27A C28A C29A 120.6(11) . . ?
C27A C28A Si2A 124.6(9) . . ?
C29A C28A Si2A 114.6(9) . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.3(5) . . ?
C30 C29 H29 118.9 . . ?
C28A C29A H29A 120.7 . . ?
C30A C29A C28A 118.6(12) . . ?
C30A C29A H29A 120.7 . . ?
C29 C30 H30 121.9 . . ?
C31 C30 C29 116.2(6) . . ?
C31 C30 H30 121.9 . . ?
C29A C30A H30A 119.3 . . ?
C29A C30A C31A 121.5(13) . . ?
C31A C30A H30A 119.3 . . ?
C30 C31 H31 118.2 . . ?
C32 C31 C30 123.5(5) . . ?
C32 C31 H31 118.2 . . ?
C30A C31A H31A 119.9 . . ?
C30A C31A C32A 120.2(13) . . ?
C32A C31A H31A 119.9 . . ?
C27 C32 Si1 121.3(4) . . ?
C31 C32 C27 120.2(4) . . ?
C31 C32 Si1 118.4(4) . . ?
C27A C32A C31A 118.8(11) . . ?
C27A C32A Si1A 126.6(10) . . ?
C31A C32A Si1A 114.5(10) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
Si1A C33A H33D 109.5 . . ?
Si1A C33A H33E 109.5 . . ?
Si1A C33A H33F 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Si1A C34A H34D 109.5 . . ?
Si1A C34A H34E 109.5 . . ?
Si1A C34A H34F 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
Si1A C35A H35D 109.5 . . ?
Si1A C35A H35E 109.5 . . ?
Si1A C35A H35F 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
Si2A C36A H36D 109.5 . . ?
Si2A C36A H36E 109.5 . . ?
Si2A C36A H36F 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
Si2A C37A H37D 109.5 . . ?
Si2A C37A H37E 109.5 . . ?
Si2A C37A H37F 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
Si2A C38A H38D 109.5 . . ?
Si2A C38A H38E 109.5 . . ?
Si2A C38A H38F 109.5 . . ?
C24 N1 C25 116.8(3) . . ?
C24 N1 Na1 124.9(3) . . ?
C25 N1 Na1 118.3(3) . . ?
C14 N2 C26 117.8(4) . . ?
C14 N2 Na1 123.1(3) . . ?
C26 N2 Na1 119.1(3) . . ?
C6 N3 C7 118.1(4) . . ?
C6 N3 Na1 123.8(3) . 2_645 ?
C7 N3 Na1 118.1(3) . 2_645 ?
C8 N4 Na1 119.2(2) . 2_645 ?
C9 N4 C8 117.3(3) . . ?
C9 N4 Na1 123.5(2) . 2_645 ?
C1 N5 Na1 153.8(4) . . ?
C18 N6 Na1 152.3(4) . 2 ?
N1 Na1 N3 113.24(12) . 2_655 ?
N1 Na1 N6 93.65(12) . 2_545 ?
N2 Na1 N1 66.93(11) . . ?
N2 Na1 N3 82.88(12) . 2_655 ?
N2 Na1 N4 114.65(12) . 2_655 ?
N2 Na1 N6 102.37(14) . 2_545 ?
N3 Na1 N6 152.17(13) 2_655 2_545 ?
N4 Na1 N1 178.31(12) 2_655 . ?
N4 Na1 N3 66.73(11) 2_655 2_655 ?
N4 Na1 N6 86.60(12) 2_655 2_545 ?
N5 Na1 N1 88.79(12) . . ?
N5 Na1 N2 152.94(14) . . ?
N5 Na1 N3 96.88(14) . 2_655 ?
N5 Na1 N4 89.54(12) . 2_655 ?
N5 Na1 N6 90.45(15) . 2_545 ?
C36 Si1 C32 114.8(2) . . ?
C36 Si1 C37 112.0(3) . . ?
C36 Si1 C38 105.2(3) . . ?
C37 Si1 C32 112.3(3) . . ?
C37 Si1 C38 104.7(3) . . ?
C38 Si1 C32 107.0(3) . . ?
C32A Si1A C33A 109.7(11) . . ?
C32A Si1A C35A 113.8(10) . . ?
C34A Si1A C32A 110.6(10) . . ?
C34A Si1A C33A 105.4(12) . . ?
C34A Si1A C35A 110.7(12) . . ?
C35A Si1A C33A 106.2(13) . . ?
C33 Si2 C28 111.4(2) . . ?
C33 Si2 C34 110.8(3) . . ?
C33 Si2 C35 107.2(3) . . ?
C34 Si2 C28 113.3(3) . . ?
C34 Si2 C35 106.3(3) . . ?
C35 Si2 C28 107.5(2) . . ?
C28A Si2A C38A 111.3(9) . . ?
C36A Si2A C28A 110.7(10) . . ?
C36A Si2A C37A 107.3(10) . . ?
C36A Si2A C38A 106.2(12) . . ?
C37A Si2A C28A 112.9(7) . . ?
C37A Si2A C38A 108.2(10) . . ?
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
C1 C2 1.440(5) . ?
C1 N5 1.153(5) . ?
C2 C3 1.446(5) . ?
C2 C13 1.362(6) . ?
C3 C4 1.411(6) . ?
C3 C7 1.419(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(6) . ?
C6 H6 0.9500 . ?
C6 N3 1.326(5) . ?
C7 C8 1.458(5) . ?
C7 N3 1.351(5) . ?
C8 C12 1.406(5) . ?
C8 N4 1.341(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(5) . ?
C9 N4 1.336(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(6) . ?
C12 C13 1.425(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.402(6) . ?
C14 N2 1.317(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(6) . ?
C17 C19 1.433(6) . ?
C17 C26 1.410(5) . ?
C18 C19 1.437(6) . ?
C18 N6 1.159(6) . ?
C19 C20 1.361(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.431(6) . ?
C21 C22 1.422(6) . ?
C21 C25 1.407(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(5) . ?
C24 H24 0.9500 . ?
C24 N1 1.334(5) . ?
C25 C26 1.459(6) . ?
C25 N1 1.349(5) . ?
C26 N2 1.352(5) . ?
C27 C28 1.428(6) . ?
C27 C32 1.437(6) . ?
C27 S1 1.738(5) . ?
C27A C28A 1.399(12) . ?
C27A C32A 1.398(12) . ?
C27A S1A 1.767(13) . ?
C28 C29 1.393(6) . ?
C28 Si2 1.896(5) . ?
C28A C29A 1.416(12) . ?
C28A Si2A 1.883(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.421(8) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.380(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(8) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.389(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(6) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.416(12) . ?
C32 Si1 1.905(5) . ?
C32A Si1A 1.876(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 Si2 1.858(6) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C33A Si1A 1.883(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 Si2 1.865(6) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C34A Si1A 1.874(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 Si2 1.889(6) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C35A Si1A 1.880(15) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 Si1 1.856(6) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C36A Si2A 1.835(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 Si1 1.869(6) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C37A Si2A 1.861(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 Si1 1.879(6) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C38A Si2A 1.904(15) . ?
N1 Na1 2.480(3) . ?
N2 Na1 2.449(4) . ?
N3 Na1 2.484(4) 2_645 ?
N4 Na1 2.463(3) 2_645 ?
N5 Na1 2.422(4) . ?
N6 Na1 2.539(4) 2 ?
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
C1 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 C7 -179.3(4) . . . . ?
C1 C2 C13 C12 179.4(4) . . . . ?
C2 C3 C4 C5 179.5(5) . . . . ?
C2 C3 C7 C8 0.1(6) . . . . ?
C2 C3 C7 N3 -179.5(4) . . . . ?
C3 C2 C13 C12 -0.8(6) . . . . ?
C3 C4 C5 C6 0.9(8) . . . . ?
C3 C7 C8 C12 -1.2(6) . . . . ?
C3 C7 C8 N4 178.7(4) . . . . ?
C3 C7 N3 C6 -1.0(6) . . . . ?
C3 C7 N3 Na1 179.3(3) . . . 2_645 ?
C4 C3 C7 C8 -179.4(4) . . . . ?
C4 C3 C7 N3 1.0(6) . . . . ?
C4 C5 C6 N3 -0.9(8) . . . . ?
C5 C6 N3 C7 0.9(7) . . . . ?
C5 C6 N3 Na1 -179.4(4) . . . 2_645 ?
C7 C3 C4 C5 -1.0(7) . . . . ?
C7 C8 C12 C11 -178.8(4) . . . . ?
C7 C8 C12 C13 1.3(6) . . . . ?
C7 C8 N4 C9 180.0(3) . . . . ?
C7 C8 N4 Na1 2.9(4) . . . 2_645 ?
C8 C7 N3 C6 179.4(4) . . . . ?
C8 C7 N3 Na1 -0.3(5) . . . 2_645 ?
C8 C12 C13 C2 -0.4(6) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C10 C9 N4 C8 -0.7(6) . . . . ?
C10 C9 N4 Na1 176.3(3) . . . 2_645 ?
C10 C11 C12 C8 -1.7(6) . . . . ?
C10 C11 C12 C13 178.2(4) . . . . ?
C11 C12 C13 C2 179.7(4) . . . . ?
C12 C8 N4 C9 -0.2(6) . . . . ?
C12 C8 N4 Na1 -177.3(3) . . . 2_645 ?
C13 C2 C3 C4 -179.6(4) . . . . ?
C13 C2 C3 C7 0.9(6) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C14 N2 C26 2.7(7) . . . . ?
C15 C14 N2 Na1 -179.0(4) . . . . ?
C15 C16 C17 C19 -178.2(5) . . . . ?
C15 C16 C17 C26 0.8(7) . . . . ?
C16 C17 C19 C18 1.7(7) . . . . ?
C16 C17 C19 C20 -178.2(4) . . . . ?
C16 C17 C26 C25 179.1(4) . . . . ?
C16 C17 C26 N2 -0.4(6) . . . . ?
C17 C19 C20 C21 -1.6(7) . . . . ?
C17 C26 N2 C14 -1.4(6) . . . . ?
C17 C26 N2 Na1 -179.7(3) . . . . ?
C18 C19 C20 C21 178.5(4) . . . . ?
C19 C17 C26 C25 -1.9(6) . . . . ?
C19 C17 C26 N2 178.7(4) . . . . ?
C19 C20 C21 C22 -179.4(4) . . . . ?
C19 C20 C21 C25 -0.5(6) . . . . ?
C20 C21 C22 C23 177.2(4) . . . . ?
C20 C21 C25 C26 1.4(6) . . . . ?
C20 C21 C25 N1 -178.1(4) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C21 C25 C26 C17 -0.1(6) . . . . ?
C21 C25 C26 N2 179.3(4) . . . . ?
C21 C25 N1 C24 0.7(6) . . . . ?
C21 C25 N1 Na1 -179.6(3) . . . . ?
C22 C21 C25 C26 -179.7(4) . . . . ?
C22 C21 C25 N1 0.9(6) . . . . ?
C22 C23 C24 N1 0.7(6) . . . . ?
C23 C24 N1 C25 -1.6(6) . . . . ?
C23 C24 N1 Na1 178.8(3) . . . . ?
C25 C21 C22 C23 -1.7(6) . . . . ?
C25 C26 N2 C14 179.2(4) . . . . ?
C25 C26 N2 Na1 0.8(5) . . . . ?
C26 C17 C19 C18 -177.3(4) . . . . ?
C26 C17 C19 C20 2.8(7) . . . . ?
C26 C25 N1 C24 -178.7(3) . . . . ?
C26 C25 N1 Na1 0.9(4) . . . . ?
C27 C28 C29 C30 -2.4(8) . . . . ?
C27 C28 Si2 C33 61.1(5) . . . . ?
C27 C28 Si2 C34 -64.6(5) . . . . ?
C27 C28 Si2 C35 178.3(4) . . . . ?
C27A C28A C29A C30A 1(3) . . . . ?
C27A C28A Si2A C36A -176.8(17) . . . . ?
C27A C28A Si2A C37A 62.9(17) . . . . ?
C27A C28A Si2A C38A -59.0(18) . . . . ?
C27A C32A Si1A C33A 177.1(18) . . . . ?
C27A C32A Si1A C34A -67(2) . . . . ?
C27A C32A Si1A C35A 58(2) . . . . ?
C28 C27 C32 C31 -0.1(8) . . . . ?
C28 C27 C32 Si1 180.0(4) . . . . ?
C28 C29 C30 C31 3.9(11) . . . . ?
C28A C27A C32A C31A -2(3) . . . . ?
C28A C27A C32A Si1A -177.7(14) . . . . ?
C28A C29A C30A C31A 0(3) . . . . ?
C29 C28 Si2 C33 -115.3(4) . . . . ?
C29 C28 Si2 C34 119.0(4) . . . . ?
C29 C28 Si2 C35 1.9(4) . . . . ?
C29 C30 C31 C32 -3.7(12) . . . . ?
C29A C28A Si2A C36A -1.6(18) . . . . ?
C29A C28A Si2A C37A -121.9(13) . . . . ?
C29A C28A Si2A C38A 116.2(15) . . . . ?
C29A C30A C31A C32A -1(4) . . . . ?
C30 C31 C32 C27 1.9(9) . . . . ?
C30 C31 C32 Si1 -178.2(6) . . . . ?
C30A C31A C32A C27A 2(3) . . . . ?
C30A C31A C32A Si1A 178.5(18) . . . . ?
C31A C32A Si1A C33A 0.8(19) . . . . ?
C31A C32A Si1A C34A 116.6(16) . . . . ?
C31A C32A Si1A C35A -118.0(17) . . . . ?
C32 C27 C28 C29 0.3(7) . . . . ?
C32 C27 C28 Si2 -176.0(4) . . . . ?
C32A C27A C28A C29A 0(3) . . . . ?
C32A C27A C28A Si2A 175.1(14) . . . . ?
N1 C25 C26 C17 179.4(4) . . . . ?
N1 C25 C26 N2 -1.2(5) . . . . ?
N2 C14 C15 C16 -2.3(7) . . . . ?
N3 C7 C8 C12 178.4(4) . . . . ?
N3 C7 C8 N4 -1.7(5) . . . . ?
N4 C8 C12 C11 1.4(6) . . . . ?
N4 C8 C12 C13 -178.5(4) . . . . ?
N4 C9 C10 C11 0.3(6) . . . . ?
S1 C27 C28 C29 -178.4(4) . . . . ?
S1 C27 C28 Si2 5.2(6) . . . . ?
S1 C27 C32 C31 178.7(4) . . . . ?
S1 C27 C32 Si1 -1.3(7) . . . . ?
S1A C27A C28A C29A 177.5(13) . . . . ?
S1A C27A C28A Si2A -8(2) . . . . ?
S1A C27A C32A C31A -178.9(14) . . . . ?
S1A C27A C32A Si1A 5(2) . . . . ?
Si2 C28 C29 C30 174.1(6) . . . . ?
Si2A C28A C29A C30A -174.6(17) . . . . ?
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 0.249 0.254 0.499 133.1 42.0 ?
2 0.249 0.246 -0.001 133.1 41.9 ?
3 0.751 0.746 0.501 133.1 41.8 ?
4 0.751 0.754 0.001 133.1 42.0 ?
