#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:38:34 +0200 (Mon, 06 Oct 2025) $
#$Revision: 302494 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/51/1575102.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_1575102
loop_
_publ_author_name
'Guan, Yu-Tao'
'Ji, Heng'
'Yang, Ju'
'Yu, Sai-Sai'
'Liu, Ming'
_publ_section_title
;
 Construction of helicates based on six-coordinated silicon centres.
;
_journal_issue                   32
_journal_name_full               'Chemical science'
_journal_page_first              14448
_journal_page_last               14454
_journal_paper_doi               10.1039/d5sc03271g
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C92 H94 N6 Na4 O33 S3 Si2 [2(C4H10O)]'
_chemical_formula_sum            'C92 H94 N6 Na4 O33 S3 Si2'
_chemical_formula_weight         2056.05
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2n51fb
_audit_creation_method
;FinalCif V113 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-07-08 deposited with the CCDC.	2025-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.2692(2)
_cell_length_b                   15.2692(2)
_cell_length_c                   28.4569(7)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.239
_cell_measurement_theta_min      3.106
_cell_volume                     5745.80(18)
_computing_cell_refinement       'SAINT V8.41'
_computing_data_collection       'Bruker BIS 8.5.0.27'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            45854
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.608
_diffrn_reflns_theta_max         66.608
_diffrn_reflns_theta_min         3.106
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.560
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6764
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1653P)²+1.1271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2094
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6149
_reflns_number_total             6764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03271g2.cif
_cod_data_source_block           cu_xr2024023_83_01_gyt_2024102_a_sq
_cod_depositor_comments
'Adding full bibliography for 1575099--1575105.cif.'
_cod_original_cell_volume        5745.8(2)
_cod_database_code               1575102
_shelx_shelxl_version_number     2019/2
_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.
;
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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 0.0569(5) 0.5164(5) 0.7738(2) 0.0509(14) Uani 1 1 d . U . . .
C2 C 0.1472(5) 0.5601(5) 0.8011(2) 0.0482(13) Uani 1 1 d . U . . .
C3 C 0.1543(5) 0.5120(5) 0.8418(2) 0.0515(14) Uani 1 1 d . U . . .
C4 C 0.0737(6) 0.4199(5) 0.8557(3) 0.0587(16) Uani 1 1 d . U . . .
H4 H 0.077499 0.387661 0.883587 0.070 Uiso 1 1 calc R U . . .
C5 C -0.0118(7) 0.3764(6) 0.8284(3) 0.068(2) Uani 1 1 d . U . . .
H5 H -0.065795 0.311655 0.837058 0.082 Uiso 1 1 calc R U . . .
C6 C -0.0232(5) 0.4226(5) 0.7887(3) 0.0581(16) Uani 1 1 d . U . . .
H6 H -0.084848 0.390900 0.771564 0.070 Uiso 1 1 calc R U . . .
C7 C 0.0440(5) 0.5691(5) 0.7332(2) 0.0553(15) Uani 1 1 d . U . . .
C8 C 0.1269(5) 0.7353(5) 0.6927(2) 0.0534(14) Uani 1 1 d . U . . .
C9 C 0.0478(5) 0.7234(6) 0.6633(3) 0.0601(17) Uani 1 1 d . U . . .
H9 H -0.017713 0.665639 0.666115 0.072 Uiso 1 1 calc R U . . .
C10 C 0.0661(5) 0.7962(6) 0.6304(3) 0.0598(16) Uani 1 1 d . U . . .
H10 H 0.012592 0.787880 0.610418 0.072 Uiso 1 1 calc R U . . .
C11 C 0.1592(5) 0.8805(5) 0.6255(2) 0.0502(13) Uani 1 1 d . U . . .
C12 C 0.2364(6) 0.8946(6) 0.6558(3) 0.0661(19) Uani 1 1 d . U . . .
H12 H 0.301432 0.952997 0.652942 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2182(6) 0.8238(6) 0.6900(3) 0.072(2) Uani 1 1 d . U . . .
H13 H 0.269767 0.836228 0.712173 0.086 Uiso 1 1 calc R U . . .
C14 C 0.2568(5) 0.9547(5) 0.5394(2) 0.0486(13) Uani 1 1 d . U . . .
C15 C 0.2129(6) 0.8765(7) 0.5082(3) 0.077(2) Uani 1 1 d . U . . .
H15 H 0.142418 0.829736 0.510201 0.092 Uiso 1 1 calc R U . . .
C16 C 0.2702(6) 0.8646(7) 0.4737(3) 0.080(3) Uani 1 1 d . U . . .
H16 H 0.238545 0.810762 0.451751 0.095 Uiso 1 1 calc R U . . .
C17 C 0.3746(5) 0.9318(5) 0.4711(2) 0.0504(14) Uani 1 1 d . U . . .
C18 C 0.4193(5) 1.0126(6) 0.5018(3) 0.0577(16) Uani 1 1 d . U . . .
H18 H 0.489723 1.059709 0.500085 0.069 Uiso 1 1 calc R U . . .
C19 C 0.3589(6) 1.0238(6) 0.5357(3) 0.0595(16) Uani 1 1 d . U . . .
H19 H 0.388671 1.079990 0.556419 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5239(5) 0.9713(5) 0.4221(2) 0.0539(15) Uani 1 1 d . U . . .
C21 C 0.5540(5) 0.9346(5) 0.3798(2) 0.0529(15) Uani 1 1 d . U . . .
C22 C 0.4876(5) 0.8423(5) 0.3578(2) 0.0477(13) Uani 1 1 d . U . . .
C23 C 0.5155(5) 0.8129(5) 0.3161(2) 0.0465(12) Uani 1 1 d . U . . .
C24 C 0.6109(5) 0.8729(6) 0.2972(3) 0.0587(16) Uani 1 1 d . U . . .
H24 H 0.630424 0.853472 0.269161 0.070 Uiso 1 1 calc R U . . .
C25 C 0.6786(5) 0.9639(7) 0.3205(3) 0.068(2) Uani 1 1 d . U . . .
H25 H 0.745135 1.004613 0.308526 0.081 Uiso 1 1 calc R U . . .
C26 C 0.6499(6) 0.9941(7) 0.3600(3) 0.0660(19) Uani 1 1 d . U . . .
H26 H 0.695935 1.056788 0.374324 0.079 Uiso 1 1 calc R U . . .
C27 C -0.1814(7) 0.2752(7) 0.6755(4) 0.072(2) Uani 1 1 d . U . . .
H27A H -0.123144 0.297940 0.654511 0.107 Uiso 1 1 calc R U . . .
H27B H -0.166519 0.254532 0.705702 0.107 Uiso 1 1 calc R U . . .
H27C H -0.240708 0.217710 0.661271 0.107 Uiso 1 1 calc R U . . .
C28 C 0.673(3) 1.133(2) 0.5630(14) 0.132(10) Uani 0.5 1 d . U P . .
H28A H 0.628353 1.076242 0.543007 0.198 Uiso 0.5 1 calc R U P . .
H28B H 0.736094 1.177545 0.545891 0.198 Uiso 0.5 1 calc R U P . .
H28C H 0.689366 1.108345 0.591567 0.198 Uiso 0.5 1 calc R U P . .
C29 C 0.802(2) 1.084(2) 0.4782(8) 0.128(11) Uani 0.5 1 d . U P . .
H29A H 0.858732 1.070424 0.478328 0.192 Uiso 0.5 1 calc R U P . .
H29B H 0.740595 1.023160 0.467896 0.192 Uiso 0.5 1 calc R U P . .
H29C H 0.792485 1.102308 0.509923 0.192 Uiso 0.5 1 calc R U P . .
N1 N 0.1174(5) 0.6683(5) 0.7275(2) 0.0622(15) Uani 1 1 d . U . . .
H1 H 0.165217 0.692525 0.749025 0.075 Uiso 1 1 calc R U . . .
N2 N 0.4268(4) 0.9134(5) 0.4365(2) 0.0580(14) Uani 1 1 d . U . . .
H2 H 0.391896 0.855348 0.421712 0.070 Uiso 1 1 calc R U . . .
Na1 Na 0.000000 1.000000 0.51584(15) 0.0490(9) Uani 1 3 d S T P . .
Na2 Na -0.333333 0.333333 0.73054(15) 0.0501(9) Uani 1 3 d S T P . .
Na3 Na 0.333333 0.666667 0.5837(6) 0.096(4) Uani 0.5 3 d DS T P . .
Na4 Na 0.666667 1.333333 0.6202(6) 0.091(4) Uani 0.5 3 d S T P . .
Na5 Na 0.6895(11) 1.2127(9) 0.4265(3) 0.118(6) Uani 0.3333 1 d . . P . .
O1 O 0.2311(3) 0.6468(3) 0.79147(16) 0.0490(10) Uani 1 1 d . U . . .
O2 O 0.2438(4) 0.5651(4) 0.86410(17) 0.0581(12) Uani 1 1 d . U . . .
O3 O -0.0314(4) 0.5269(4) 0.70707(19) 0.0674(14) Uani 1 1 d . U . . .
O4 O 0.0867(4) 0.9448(4) 0.56066(19) 0.0622(12) Uani 1 1 d . U . . .
O5 O 0.2438(4) 1.0712(4) 0.60167(19) 0.0599(12) Uani 1 1 d . U . . .
O6 O 0.5835(4) 1.0526(5) 0.4413(2) 0.0723(15) Uani 1 1 d . U . . .
O7 O 0.3936(3) 0.7752(3) 0.37214(15) 0.0451(9) Uani 1 1 d . U . . .
O8 O 0.4426(3) 0.7249(3) 0.29890(16) 0.0476(9) Uani 1 1 d . U . . .
O9 O -0.2011(4) 0.3544(4) 0.68279(18) 0.0600(12) Uani 1 1 d . U . . .
H9X H -0.139642 0.423186 0.684060 0.072 Uiso 1 1 d R U . . .
O10 O 0.333333 0.666667 0.5021(11) 0.167(18) Uani 0.5 3 d DS T P . .
H10A H 0.361090 0.641863 0.484904 0.201 Uiso 0.1667 1 d DR U P A -1
H10B H 0.301724 0.687247 0.484904 0.201 Uiso 0.1667 1 d DR U P A -1
O11 O 0.333333 0.666667 0.6668(13) 0.156(16) Uani 0.5 3 d DS T P . .
H11A H 0.285351 0.605574 0.680448 0.188 Uiso 0.1667 1 d DR U P B -1
H11B H 0.333392 0.719289 0.680354 0.188 Uiso 0.1667 1 d DR U P B -1
O12 O 0.6247(16) 1.190(2) 0.5755(8) 0.161(10) Uani 0.5 1 d . U P . .
H12X H 0.659664 1.246908 0.563193 0.193 Uiso 0.5 1 d R U P . .
O15 O 0.8243(15) 1.1642(17) 0.4471(7) 0.128(7) Uani 0.5 1 d . U P . .
H15X H 0.884496 1.190099 0.437866 0.154 Uiso 0.5 1 calc R U P . .
Si1 Si 0.333333 0.666667 0.82881(11) 0.0496(7) Uani 1 3 d S TU P . .
Si2 Si 0.333333 0.666667 0.33519(10) 0.0450(6) Uani 1 3 d S TU P . .
S1 S 0.18264(13) 0.97122(13) 0.58175(6) 0.0499(4) Uani 1 1 d . 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'
Na Na 0.1353 0.1239 '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'
Si Si 0.2541 0.3302 '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_
_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
C6 C1 C2 117.4(6) . . ?
C6 C1 C7 120.4(6) . . ?
C2 C1 C7 122.2(6) . . ?
O1 C2 C3 113.8(6) . . ?
O1 C2 C1 125.3(6) . . ?
C3 C2 C1 120.9(6) . . ?
O2 C3 C4 126.5(6) . . ?
O2 C3 C2 113.2(6) . . ?
C4 C3 C2 120.4(7) . . ?
C5 C4 C3 118.4(7) . . ?
C4 C5 C6 123.1(7) . . ?
C5 C6 C1 119.8(7) . . ?
O3 C7 N1 122.3(7) . . ?
O3 C7 C1 121.8(6) . . ?
N1 C7 C1 115.9(6) . . ?
C13 C8 N1 116.6(6) . . ?
C13 C8 C9 118.5(7) . . ?
N1 C8 C9 124.6(7) . . ?
C10 C9 C8 119.3(7) . . ?
C11 C10 C9 121.9(7) . . ?
C10 C11 C12 119.1(7) . . ?
C10 C11 S1 121.3(5) . . ?
C12 C11 S1 119.6(6) . . ?
C13 C12 C11 119.8(7) . . ?
C8 C13 C12 121.2(7) . . ?
C15 C14 C19 119.4(6) . . ?
C15 C14 S1 120.1(5) . . ?
C19 C14 S1 120.4(5) . . ?
C14 C15 C16 120.6(7) . . ?
C15 C16 C17 120.2(7) . . ?
N2 C17 C18 123.7(6) . . ?
N2 C17 C16 116.7(6) . . ?
C18 C17 C16 119.5(6) . . ?
C17 C18 C19 118.8(6) . . ?
C14 C19 C18 121.4(7) . . ?
O6 C20 N2 122.4(6) . . ?
O6 C20 C21 121.4(6) . . ?
N2 C20 C21 116.1(6) . . ?
C26 C21 C22 118.0(6) . . ?
C26 C21 C20 119.9(6) . . ?
C22 C21 C20 122.1(6) . . ?
O7 C22 C21 126.1(6) . . ?
O7 C22 C23 113.0(6) . . ?
C21 C22 C23 120.8(6) . . ?
O8 C23 C24 126.5(6) . . ?
O8 C23 C22 113.4(5) . . ?
C24 C23 C22 120.2(6) . . ?
C23 C24 C25 118.6(7) . . ?
C26 C25 C24 121.0(7) . . ?
C25 C26 C21 121.3(7) . . ?
C7 N1 C8 129.0(6) . . ?
C20 N2 C17 129.6(6) . . ?
O4 Na1 O4 91.8(2) 2_675 3_465 ?
O4 Na1 O4 91.8(2) 2_675 . ?
O4 Na1 O4 91.8(2) 3_465 . ?
O9 Na2 O9 89.1(2) . 3_455 ?
O9 Na2 O9 89.1(2) . 2_565 ?
O9 Na2 O9 89.1(2) 3_455 2_565 ?
O9 Na2 O8 95.97(17) . 5_565 ?
O9 Na2 O8 112.37(17) 3_455 5_565 ?
O9 Na2 O8 157.9(2) 2_565 5_565 ?
O9 Na2 O8 112.37(17) . 4_455 ?
O9 Na2 O8 157.9(2) 3_455 4_455 ?
O9 Na2 O8 95.97(17) 2_565 4_455 ?
O8 Na2 O8 62.2(2) 5_565 4_455 ?
O9 Na2 O8 157.9(2) . 6 ?
O9 Na2 O8 95.97(17) 3_455 6 ?
O9 Na2 O8 112.37(17) 2_565 6 ?
O8 Na2 O8 62.2(2) 5_565 6 ?
O8 Na2 O8 62.2(2) 4_455 6 ?
O9 Na2 Si2 125.88(16) . 4_455 ?
O9 Na2 Si2 125.88(16) 3_455 4_455 ?
O9 Na2 Si2 125.87(16) 2_565 4_455 ?
O8 Na2 Si2 36.61(12) 5_565 4_455 ?
O8 Na2 Si2 36.61(12) 4_455 4_455 ?
O8 Na2 Si2 36.61(12) 6 4_455 ?
O9 Na2 Na4 54.13(16) . 1_445 ?
O9 Na2 Na4 54.12(16) 3_455 1_445 ?
O9 Na2 Na4 54.12(16) 2_565 1_445 ?
O8 Na2 Na4 143.39(12) 5_565 1_445 ?
O8 Na2 Na4 143.39(12) 4_455 1_445 ?
O8 Na2 Na4 143.39(12) 6 1_445 ?
Si2 Na2 Na4 180.0 4_455 1_445 ?
O10 Na3 O11 180.000(10) . . ?
O12 Na4 O12 93.0(12) 2_775 . ?
O12 Na4 O12 93.0(12) 2_775 3_575 ?
O12 Na4 O12 93.0(12) . 3_575 ?
O12 Na4 O9 82.9(6) 2_775 1_665 ?
O12 Na4 O9 108.8(9) . 1_665 ?
O12 Na4 O9 157.9(6) 3_575 1_665 ?
O12 Na4 O9 157.9(6) 2_775 3_565 ?
O12 Na4 O9 82.9(6) . 3_565 ?
O12 Na4 O9 108.8(9) 3_575 3_565 ?
O9 Na4 O9 77.9(4) 1_665 3_565 ?
O12 Na4 O9 108.8(9) 2_775 2_675 ?
O12 Na4 O9 157.9(6) . 2_675 ?
O12 Na4 O9 82.9(6) 3_575 2_675 ?
O9 Na4 O9 77.9(4) 1_665 2_675 ?
O9 Na4 O9 77.9(4) 3_565 2_675 ?
O12 Na4 Na2 123.1(9) 2_775 1_665 ?
O12 Na4 Na2 123.1(9) . 1_665 ?
O12 Na4 Na2 123.1(9) 3_575 1_665 ?
O9 Na4 Na2 46.5(3) 1_665 1_665 ?
O9 Na4 Na2 46.5(3) 3_565 1_665 ?
O9 Na4 Na2 46.5(3) 2_675 1_665 ?
O6 Na5 O2 140.1(6) . 6_664 ?
O6 Na5 O15 83.5(7) . . ?
O2 Na5 O15 104.7(8) 6_664 . ?
O6 Na5 O2 97.2(5) . 4_564 ?
O2 Na5 O2 58.7(3) 6_664 4_564 ?
O15 Na5 O2 153.6(8) . 4_564 ?
O6 Na5 Si1 122.3(4) . 4_564 ?
O2 Na5 Si1 27.8(2) 6_664 4_564 ?
O15 Na5 Si1 130.1(7) . 4_564 ?
O2 Na5 Si1 30.93(14) 4_564 4_564 ?
O6 Na5 Na5 158.1(8) . 2_775 ?
O2 Na5 Na5 52.6(4) 6_664 2_775 ?
O15 Na5 Na5 112.7(7) . 2_775 ?
O2 Na5 Na5 75.1(4) 4_564 2_775 ?
Si1 Na5 Na5 59.2(3) 4_564 2_775 ?
O6 Na5 Na5 100.7(9) . 3_575 ?
O2 Na5 Na5 81.2(4) 6_664 3_575 ?
O15 Na5 Na5 165.3(6) . 3_575 ?
O2 Na5 Na5 40.4(4) 4_564 3_575 ?
Si1 Na5 Na5 59.2(3) 4_564 3_575 ?
Na5 Na5 Na5 59.999(2) 2_775 3_575 ?
C2 O1 Si1 111.8(4) . . ?
C3 O2 Si1 111.4(4) . . ?
C3 O2 Na5 130.9(7) . 6_655 ?
Si1 O2 Na5 115.2(5) . 6_655 ?
C3 O2 Na5 103.9(5) . 4_455 ?
Si1 O2 Na5 94.8(3) . 4_455 ?
Na5 O2 Na5 87.0(8) 6_655 4_455 ?
S1 O4 Na1 145.7(3) . . ?
C20 O6 Na5 142.6(6) . . ?
C22 O7 Si2 112.9(4) . . ?
C23 O8 Si2 113.0(4) . . ?
C23 O8 Na2 137.5(4) . 4_564 ?
Si2 O8 Na2 88.9(2) . 4_564 ?
C27 O9 Na2 121.0(5) . . ?
C27 O9 Na4 106.4(5) . 1_445 ?
Na2 O9 Na4 79.3(3) . 1_445 ?
C28 O12 Na4 135.8(18) . . ?
C29 O15 Na5 121.0(19) . . ?
O2 Si1 O2 91.2(3) . 3_565 ?
O2 Si1 O2 91.2(3) . 2_665 ?
O2 Si1 O2 91.2(3) 3_565 2_665 ?
O2 Si1 O1 175.9(2) . 3_565 ?
O2 Si1 O1 87.9(2) 3_565 3_565 ?
O2 Si1 O1 92.8(2) 2_665 3_565 ?
O2 Si1 O1 92.8(2) . 2_665 ?
O2 Si1 O1 175.9(2) 3_565 2_665 ?
O2 Si1 O1 87.9(2) 2_665 2_665 ?
O1 Si1 O1 88.2(2) 3_565 2_665 ?
O2 Si1 O1 87.9(2) . . ?
O2 Si1 O1 92.8(2) 3_565 . ?
O2 Si1 O1 175.9(2) 2_665 . ?
O1 Si1 O1 88.2(2) 3_565 . ?
O1 Si1 O1 88.2(2) 2_665 . ?
O2 Si1 Na5 54.3(3) . 4_455 ?
O2 Si1 Na5 37.0(3) 3_565 4_455 ?
O2 Si1 Na5 90.9(3) 2_665 4_455 ?
O1 Si1 Na5 124.8(3) 3_565 4_455 ?
O1 Si1 Na5 147.0(3) 2_665 4_455 ?
O1 Si1 Na5 91.8(3) . 4_455 ?
O2 Si1 Na5 90.9(3) . 5_675 ?
O2 Si1 Na5 54.3(3) 3_565 5_675 ?
O2 Si1 Na5 37.0(3) 2_665 5_675 ?
O1 Si1 Na5 91.8(3) 3_565 5_675 ?
O1 Si1 Na5 124.8(3) 2_665 5_675 ?
O1 Si1 Na5 147.0(3) . 5_675 ?
Na5 Si1 Na5 61.6(5) 4_455 5_675 ?
O2 Si1 Na5 37.0(3) . 6_655 ?
O2 Si1 Na5 90.9(3) 3_565 6_655 ?
O2 Si1 Na5 54.3(3) 2_665 6_655 ?
O1 Si1 Na5 147.0(3) 3_565 6_655 ?
O1 Si1 Na5 91.8(3) 2_665 6_655 ?
O1 Si1 Na5 124.8(3) . 6_655 ?
Na5 Si1 Na5 61.6(5) 4_455 6_655 ?
Na5 Si1 Na5 61.6(5) 5_675 6_655 ?
O8 Si2 O8 89.6(2) 2_665 3_565 ?
O8 Si2 O8 89.6(2) 2_665 . ?
O8 Si2 O8 89.6(2) 3_565 . ?
O8 Si2 O7 87.61(18) 2_665 2_665 ?
O8 Si2 O7 94.26(19) 3_565 2_665 ?
O8 Si2 O7 175.22(19) . 2_665 ?
O8 Si2 O7 175.22(19) 2_665 3_565 ?
O8 Si2 O7 87.61(18) 3_565 3_565 ?
O8 Si2 O7 94.26(19) . 3_565 ?
O7 Si2 O7 88.7(2) 2_665 3_565 ?
O8 Si2 O7 94.26(19) 2_665 . ?
O8 Si2 O7 175.22(19) 3_565 . ?
O8 Si2 O7 87.61(18) . . ?
O7 Si2 O7 88.7(2) 2_665 . ?
O7 Si2 O7 88.7(2) 3_565 . ?
O8 Si2 Na2 54.46(16) 2_665 4_564 ?
O8 Si2 Na2 54.45(16) 3_565 4_564 ?
O8 Si2 Na2 54.45(16) . 4_564 ?
O7 Si2 Na2 126.16(15) 2_665 4_564 ?
O7 Si2 Na2 126.16(15) 3_565 4_564 ?
O7 Si2 Na2 126.16(15) . 4_564 ?
O4 S1 O5 119.1(3) . . ?
O4 S1 C14 108.2(3) . . ?
O5 S1 C14 107.3(3) . . ?
O4 S1 C11 107.2(3) . . ?
O5 S1 C11 108.9(3) . . ?
C14 S1 C11 105.3(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
C1 C6 1.404(10) . ?
C1 C2 1.425(10) . ?
C1 C7 1.477(10) . ?
C2 O1 1.331(8) . ?
C2 C3 1.403(10) . ?
C3 O2 1.349(9) . ?
C3 C4 1.385(10) . ?
C4 C5 1.373(12) . ?
C5 C6 1.388(12) . ?
C7 O3 1.245(9) . ?
C7 N1 1.371(9) . ?
C8 C13 1.376(10) . ?
C8 N1 1.378(9) . ?
C8 C9 1.407(10) . ?
C9 C10 1.370(11) . ?
C10 C11 1.366(10) . ?
C11 C12 1.387(10) . ?
C11 S1 1.760(7) . ?
C12 C13 1.378(11) . ?
C14 C15 1.365(11) . ?
C14 C19 1.381(10) . ?
C14 S1 1.756(7) . ?
C15 C16 1.386(11) . ?
C16 C17 1.402(10) . ?
C17 N2 1.381(9) . ?
C17 C18 1.383(10) . ?
C18 C19 1.402(10) . ?
C20 O6 1.240(9) . ?
C20 N2 1.356(9) . ?
C20 C21 1.494(9) . ?
C21 C26 1.398(10) . ?
C21 C22 1.406(9) . ?
C22 O7 1.343(8) . ?
C22 C23 1.408(9) . ?
C23 O8 1.338(8) . ?
C23 C24 1.385(10) . ?
C24 C25 1.415(11) . ?
C25 C26 1.369(12) . ?
C27 O9 1.400(10) . ?
C28 O12 1.43(5) . ?
C29 O15 1.41(3) . ?
Na1 O4 2.281(5) 2_675 ?
Na1 O4 2.281(5) 3_465 ?
Na1 O4 2.281(5) . ?
Na2 O9 2.319(6) . ?
Na2 O9 2.319(6) 3_455 ?
Na2 O9 2.319(6) 2_565 ?
Na2 O8 2.423(6) 5_565 ?
Na2 O8 2.423(6) 4_455 ?
Na2 O8 2.423(6) 6 ?
Na2 Si2 2.978(5) 4_455 ?
Na2 Na4 3.140(16) 1_445 ?
Na3 O10 2.32(4) . ?
Na3 O11 2.36(4) . ?
Na4 O12 2.33(3) 2_775 ?
Na4 O12 2.33(3) . ?
Na4 O12 2.33(3) 3_575 ?
Na4 O9 2.589(12) 1_665 ?
Na4 O9 2.589(12) 3_565 ?
Na4 O9 2.589(12) 2_675 ?
Na5 O6 2.194(11) . ?
Na5 O2 2.292(9) 6_664 ?
Na5 O15 2.58(3) . ?
Na5 O2 2.809(15) 4_564 ?
Na5 Si1 3.448(11) 4_564 ?
Na5 Na5 3.53(3) 2_775 ?
Na5 Na5 3.53(3) 3_575 ?
O1 Si1 1.784(5) . ?
O2 Si1 1.778(5) . ?
O4 S1 1.442(5) . ?
O5 S1 1.449(5) . ?
O7 Si2 1.782(4) . ?
O8 Si2 1.776(5) . ?
