#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:38:34 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302494 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/51/1575100.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_1575100
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
'C81 H57 N6 Na4 O19.5 Si2 [4(C4 H10 O), 3.5 (C2H3N)]'
_chemical_formula_sum            'C105 H107.5 N9.5 Na4 O23.5 Si2'
_chemical_formula_weight         2026.64
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2n51c8
_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                   12.0214(19)
_cell_length_b                   12.0214(19)
_cell_length_c                   46.609(12)
_cell_measurement_reflns_used    5903
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40.4175
_cell_measurement_theta_min      4.2465
_cell_volume                     5833(2)
_computing_cell_refinement       'SAINT V8.41'
_computing_data_collection       'Bruker APEX5 V2024-9'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1314
_diffrn_reflns_av_unetI/netI     0.1496
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            25946
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        50.391
_diffrn_reflns_theta_max         50.391
_diffrn_reflns_theta_min         4.246
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.987
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         7758
_refine_ls_number_restraints     592
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.2075
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2719
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                2405
_reflns_number_total             7758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03271g2.cif
_cod_data_source_block           cu_xr2024023_88_01_gyt_2024110_sq
_cod_depositor_comments
'Adding full bibliography for 1575099--1575105.cif.'
_cod_original_formula_sum        'C105 H107.50 N9.50 Na4 O23.50 Si2'
_cod_database_code               1575100
_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'
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
Si1 Si 0.333333 0.666667 0.5741(6) 0.190(7) Uani 1 3 d S TU P . .
Si2 Si 0.333333 0.666667 0.9235(5) 0.144(6) Uani 1 3 d S TU P . .
Si4 Si 1.000000 1.000000 0.0765(5) 0.149(6) Uani 1 3 d S TU P . .
Si5 Si 1.000000 1.000000 0.4222(8) 0.227(9) Uani 1 3 d S TU P . .
O1 O 0.356(3) 0.504(2) 1.0152(6) 0.233(12) Uani 1 1 d . . . . .
H1A H 0.405787 0.469133 1.007725 0.279 Uiso 1 1 d R U . . .
H1B H 0.315237 0.475861 1.033364 0.279 Uiso 1 1 d R U . . .
Na1 Na 0.666667 0.333333 0.1609(5) 0.135(7) Uani 1 3 d S T P . .
Na2 Na 0.666667 0.333333 0.3286(7) 0.206(12) Uani 1 3 d S T P . .
Na3 Na 0.666667 0.333333 0.6678(5) 0.172(9) Uani 1 3 d S T P . .
Na4 Na 0.666667 0.333333 0.8357(4) 0.117(6) Uani 1 3 d S T P . .
Na5 Na 0.333333 0.666667 0.5146(7) 0.210(12) Uani 1 3 d S T P . .
Na6 Na 0.333333 0.666667 0.9877(5) 0.141(7) Uani 1 3 d S T P . .
Na7 Na 0.000000 0.000000 0.8783(13) 0.38(3) Uani 1 3 d S T P . .
Na9 Na 1.000000 1.000000 0.0069(5) 0.162(9) Uani 1 3 d S T P . .
O1_1 O 0.4585(16) 0.6912(17) 0.9452(4) 0.119(6) Uani 1 1 d D U . . .
C1_1 C 0.5216(18) 0.6375(19) 0.9340(4) 0.114(7) Uani 1 1 d DG U . . .
C2_1 C 0.6249(18) 0.6360(18) 0.9470(3) 0.121(8) Uani 1 1 d DG U . . .
H2_1 H 0.657923 0.679710 0.964692 0.145 Uiso 1 1 calc R U . . .
C3_1 C 0.6798(14) 0.5706(19) 0.9342(4) 0.128(9) Uani 1 1 d DG U . . .
H3_1 H 0.750408 0.569571 0.943084 0.154 Uiso 1 1 calc R U . . .
C4_1 C 0.6315(17) 0.5067(18) 0.9084(4) 0.134(9) Uani 1 1 d DG U . . .
H4_1 H 0.669006 0.461971 0.899584 0.161 Uiso 1 1 calc R U . . .
C5_1 C 0.5282(18) 0.5082(18) 0.8954(3) 0.115(7) Uani 1 1 d DG U . . .
C6_1 C 0.4732(16) 0.5736(19) 0.9082(4) 0.111(7) Uani 1 1 d DG U . . .
C7_1 C 0.485(3) 0.436(3) 0.8678(6) 0.122(8) Uani 1 1 d D U . . .
C8_1 C 0.236(2) 0.4289(19) 0.8188(5) 0.190(12) Uani 1 1 d DG U . . .
H8_1 H 0.236797 0.499738 0.828032 0.228 Uiso 1 1 calc R U . . .
C9_1 C 0.306(2) 0.376(2) 0.8302(4) 0.157(10) Uani 1 1 d DG U . . .
C10_1 C 0.304(2) 0.272(2) 0.8166(5) 0.157(10) Uani 1 1 d DG U . . .
H10_1 H 0.352188 0.235747 0.824382 0.188 Uiso 1 1 calc R U . . .
C11_1 C 0.233(2) 0.222(2) 0.7916(5) 0.191(12) Uani 1 1 d DG U . . .
H11_1 H 0.232552 0.150907 0.782372 0.229 Uiso 1 1 calc R U . . .
C12_1 C 0.164(2) 0.275(2) 0.7802(4) 0.178(11) Uani 1 1 d DG U . . .
C13_1 C 0.165(2) 0.379(2) 0.7938(5) 0.222(14) Uani 1 1 d DG U . . .
H13_1 H 0.117158 0.414896 0.786022 0.267 Uiso 1 1 calc R U . . .
C14_1 C 0.092(2) 0.224(2) 0.7499(6) 0.163(10) Uani 1 1 d D U . . .
H14A_1 H 0.051093 0.129012 0.749393 0.195 Uiso 1 1 calc R U . . .
H14B_1 H 0.022860 0.245523 0.748336 0.195 Uiso 1 1 calc R U . . .
C15_1 C 0.179(2) 0.278(3) 0.7245(4) 0.191(11) Uani 1 1 d DG U . . .
C16_1 C 0.236(2) 0.219(2) 0.7100(5) 0.186(11) Uani 1 1 d DG U . . .
H16_1 H 0.231851 0.143612 0.717718 0.223 Uiso 1 1 calc R U . . .
C17_1 C 0.301(2) 0.270(3) 0.6844(5) 0.196(13) Uani 1 1 d DG U . . .
H17_1 H 0.340165 0.229596 0.674500 0.235 Uiso 1 1 calc R U . . .
C18_1 C 0.307(2) 0.380(3) 0.6731(4) 0.190(11) Uani 1 1 d DG U . . .
C19_1 C 0.250(3) 0.440(2) 0.6875(5) 0.222(13) Uani 1 1 d DG U . . .
H19_1 H 0.254419 0.514935 0.679857 0.267 Uiso 1 1 calc R U . . .
C20_1 C 0.185(2) 0.388(2) 0.7132(5) 0.228(14) Uani 1 1 d DG U . . .
H20_1 H 0.146104 0.428952 0.723075 0.274 Uiso 1 1 calc R U . . .
C21_1 C 0.461(4) 0.422(4) 0.6331(7) 0.185(10) Uani 1 1 d D U . . .
C22_1 C 0.522(2) 0.503(2) 0.6087(4) 0.200(12) Uani 1 1 d DG U . . .
C23_1 C 0.627(2) 0.500(2) 0.5966(5) 0.214(13) Uani 1 1 d DG U . . .
H23_1 H 0.665276 0.458789 0.606447 0.256 Uiso 1 1 calc R U . . .
C24_1 C 0.675(2) 0.558(3) 0.5702(6) 0.197(13) Uani 1 1 d DG U . . .
H24_1 H 0.746337 0.556658 0.562017 0.237 Uiso 1 1 calc R U . . .
C25_1 C 0.619(2) 0.619(2) 0.5559(4) 0.200(14) Uani 1 1 d DG U . . .
H25_1 H 0.651527 0.658846 0.537864 0.240 Uiso 1 1 calc R U . . .
C26_1 C 0.514(2) 0.622(2) 0.5679(5) 0.163(10) Uani 1 1 d DG U . . .
C27_1 C 0.466(2) 0.564(2) 0.5943(5) 0.178(11) Uani 1 1 d DG U . . .
O2_1 O 0.3689(17) 0.5672(17) 0.8987(4) 0.116(6) Uani 1 1 d D U . . .
O3_1 O 0.526(2) 0.379(2) 0.8522(5) 0.159(8) Uani 1 1 d D U . . .
O4_1 O 0.517(2) 0.378(3) 0.6498(5) 0.180(9) Uani 1 1 d D U . . .
O5_1 O 0.3637(19) 0.569(2) 0.6031(4) 0.156(7) Uani 1 1 d D U . . .
O6_1 O 0.462(2) 0.691(2) 0.5570(4) 0.151(7) Uani 1 1 d D U . . .
N1_1 N 0.376(2) 0.445(2) 0.8573(4) 0.142(8) Uani 1 1 d D U . . .
H1_1 H 0.350713 0.491390 0.866834 0.171 Uiso 1 1 calc R U . . .
N2_1 N 0.374(3) 0.437(3) 0.6472(5) 0.167(9) Uani 1 1 d D U . . .
H2A_1 H 0.354589 0.491531 0.639250 0.200 Uiso 1 1 calc R U . . .
O1_2 O 0.860(2) 0.895(2) 0.4447(6) 0.230(11) Uani 1 1 d D U . . .
C1_2 C 0.814(2) 0.778(2) 0.4337(5) 0.209(12) Uani 1 1 d DG U . . .
C2_2 C 0.704(2) 0.672(3) 0.4441(5) 0.219(13) Uani 1 1 d DG U . . .
H2_2 H 0.663411 0.679497 0.460960 0.263 Uiso 1 1 calc R U . . .
C3_2 C 0.653(2) 0.555(2) 0.4300(6) 0.243(16) Uani 1 1 d DG U . . .
H3_2 H 0.577538 0.482246 0.437117 0.291 Uiso 1 1 calc R U . . .
C4_2 C 0.712(2) 0.544(2) 0.4054(6) 0.212(14) Uani 1 1 d DG U . . .
H4_2 H 0.677167 0.463945 0.395684 0.254 Uiso 1 1 calc R U . . .
C5_2 C 0.822(2) 0.650(2) 0.3949(5) 0.206(12) Uani 1 1 d DG U . . .
C6_2 C 0.8732(19) 0.767(2) 0.4091(5) 0.191(11) Uani 1 1 d DG U . . .
C7_2 C 0.863(4) 0.623(3) 0.3668(7) 0.222(13) Uani 1 1 d D U . . .
C8_2 C 1.083(3) 0.876(2) 0.3131(5) 0.256(15) Uani 1 1 d DG U . . .
H8_2 H 1.088041 0.945848 0.323480 0.307 Uiso 1 1 calc R U . . .
C9_2 C 1.006(3) 0.751(3) 0.3231(5) 0.213(12) Uani 1 1 d DG U . . .
C10_2 C 0.999(3) 0.648(2) 0.3078(6) 0.242(14) Uani 1 1 d DG U . . .
H10_2 H 0.946526 0.562870 0.314667 0.291 Uiso 1 1 calc R U . . .
C11_2 C 1.068(3) 0.670(2) 0.2826(6) 0.260(15) Uani 1 1 d DG U . . .
H11_2 H 1.063465 0.599622 0.272160 0.312 Uiso 1 1 calc R U . . .
C12_2 C 1.145(3) 0.795(3) 0.2726(4) 0.214(13) Uani 1 1 d DG U . . .
C13_2 C 1.153(3) 0.897(2) 0.2878(5) 0.254(16) Uani 1 1 d DG U . . .
H13_2 H 1.204982 0.982601 0.280971 0.305 Uiso 1 1 calc R U . . .
C14_2 C 1.224(3) 0.814(3) 0.2430(5) 0.180(11) Uani 1 1 d D U . . .
H14A_2 H 1.290919 0.905811 0.241742 0.216 Uiso 1 1 calc R U . . .
H14B_2 H 1.267705 0.763612 0.244400 0.216 Uiso 1 1 calc R U . . .
C15_2 C 1.150(2) 0.779(3) 0.2155(4) 0.208(12) Uani 1 1 d DG U . . .
C16_2 C 1.058(3) 0.656(2) 0.2066(5) 0.210(13) Uani 1 1 d DG U . . .
H16_2 H 1.044982 0.583244 0.217323 0.252 Uiso 1 1 calc R U . . .
C17_2 C 0.986(2) 0.640(2) 0.1821(6) 0.213(13) Uani 1 1 d DG U . . .
H17_2 H 0.923723 0.556417 0.175959 0.255 Uiso 1 1 calc R U . . .
C18_2 C 1.006(2) 0.747(3) 0.1664(4) 0.147(9) Uani 1 1 d DG U . . .
C19_2 C 1.097(3) 0.869(2) 0.1753(5) 0.211(13) Uani 1 1 d DG U . . .
H19_2 H 1.110111 0.942317 0.164609 0.253 Uiso 1 1 calc R U . . .
C20_2 C 1.169(3) 0.885(2) 0.1999(5) 0.242(14) Uani 1 1 d DG U . . .
H20_2 H 1.231372 0.969147 0.205972 0.290 Uiso 1 1 calc R U . . .
C21_2 C 0.841(3) 0.633(3) 0.1281(7) 0.151(10) Uani 1 1 d D U . . .
C22_2 C 0.8091(19) 0.644(2) 0.0989(3) 0.134(8) Uani 1 1 d DG U . . .
C23_2 C 0.7037(19) 0.5370(16) 0.0871(4) 0.129(9) Uani 1 1 d DG U . . .
H23_2 H 0.667757 0.456245 0.096494 0.155 Uiso 1 1 calc R U . . .
C24_2 C 0.6507(16) 0.5484(18) 0.0615(4) 0.151(11) Uani 1 1 d DG U . . .
H24_2 H 0.578632 0.475392 0.053433 0.181 Uiso 1 1 calc R U . . .
C25_2 C 0.7032(19) 0.667(2) 0.0478(3) 0.140(10) Uani 1 1 d DG U . . .
H25_2 H 0.667059 0.674391 0.030268 0.168 Uiso 1 1 calc R U . . .
C26_2 C 0.8087(19) 0.7735(16) 0.0596(4) 0.122(8) Uani 1 1 d DG U . . .
C27_2 C 0.8617(16) 0.7621(16) 0.0851(4) 0.124(9) Uani 1 1 d DG U . . .
O2_2 O 0.968(2) 0.874(2) 0.3996(6) 0.217(9) Uani 1 1 d D U . . .
O3_2 O 0.806(3) 0.523(3) 0.3512(6) 0.239(13) Uani 1 1 d D U . . .
O4_2 O 0.8140(19) 0.523(2) 0.1387(4) 0.146(7) Uani 1 1 d D U . . .
O5_2 O 0.9696(17) 0.8677(17) 0.0932(4) 0.129(6) Uani 1 1 d D U . . .
O6_2 O 0.8636(17) 0.8939(18) 0.0478(3) 0.130(7) Uani 1 1 d D U . . .
N1_2 N 0.952(3) 0.740(3) 0.3530(6) 0.208(11) Uani 1 1 d D U . . .
H1A_2 H 0.977354 0.812193 0.362613 0.250 Uiso 1 1 calc R U . . .
N2_2 N 0.944(3) 0.731(2) 0.1392(6) 0.169(9) Uani 1 1 d D U . . .
H2A_2 H 0.982356 0.798542 0.127915 0.203 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'
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'
H H 0.0000 0.0000 '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
O6_1 Si1 O6_1 98.1(15) . 2_665 ?
O6_1 Si1 O6_1 98.1(15) . 3_565 ?
O6_1 Si1 O6_1 98.1(15) 2_665 3_565 ?
O6_1 Si1 O5_1 90.1(9) . . ?
O6_1 Si1 O5_1 165.1(17) 2_665 . ?
O6_1 Si1 O5_1 93.1(12) 3_565 . ?
O6_1 Si1 O5_1 165.1(17) . 3_565 ?
O6_1 Si1 O5_1 93.1(11) 2_665 3_565 ?
O6_1 Si1 O5_1 90.1(9) 3_565 3_565 ?
O5_1 Si1 O5_1 76.9(13) . 3_565 ?
O6_1 Si1 O5_1 93.1(12) . 2_665 ?
O6_1 Si1 O5_1 90.1(9) 2_665 2_665 ?
O6_1 Si1 O5_1 165.1(17) 3_565 2_665 ?
O5_1 Si1 O5_1 76.9(13) . 2_665 ?
O5_1 Si1 O5_1 76.9(13) 3_565 2_665 ?
O6_1 Si1 Na5 60.7(11) . . ?
O6_1 Si1 Na5 60.7(11) 2_665 . ?
O6_1 Si1 Na5 60.7(11) 3_565 . ?
O5_1 Si1 Na5 134.1(8) . . ?
O5_1 Si1 Na5 134.1(8) 3_565 . ?
O5_1 Si1 Na5 134.1(8) 2_665 . ?
O1_1 Si2 O1_1 88.7(12) 2_665 3_565 ?
O1_1 Si2 O1_1 88.7(12) 2_665 . ?
O1_1 Si2 O1_1 88.7(12) 3_565 . ?
O1_1 Si2 O2_1 95.2(9) 2_665 3_565 ?
O1_1 Si2 O2_1 90.8(7) 3_565 3_565 ?
O1_1 Si2 O2_1 176.1(11) . 3_565 ?
O1_1 Si2 O2_1 90.8(7) 2_665 2_665 ?
O1_1 Si2 O2_1 176.1(11) 3_565 2_665 ?
O1_1 Si2 O2_1 95.2(9) . 2_665 ?
O2_1 Si2 O2_1 85.4(11) 3_565 2_665 ?
O1_1 Si2 O2_1 176.1(11) 2_665 . ?
O1_1 Si2 O2_1 95.2(9) 3_565 . ?
O1_1 Si2 O2_1 90.8(7) . . ?
O2_1 Si2 O2_1 85.4(11) 3_565 . ?
O2_1 Si2 O2_1 85.4(11) 2_665 . ?
O1_1 Si2 Na6 53.8(8) 2_665 . ?
O1_1 Si2 Na6 53.8(8) 3_565 . ?
O1_1 Si2 Na6 53.8(8) . . ?
O2_1 Si2 Na6 128.4(7) 3_565 . ?
O2_1 Si2 Na6 128.4(7) 2_665 . ?
O2_1 Si2 Na6 128.4(7) . . ?
O5_2 Si4 O5_2 99.2(12) 2_765 . ?
O5_2 Si4 O5_2 99.2(12) 2_765 3_675 ?
O5_2 Si4 O5_2 99.2(12) . 3_675 ?
O5_2 Si4 O6_2 89.2(8) 2_765 2_765 ?
O5_2 Si4 O6_2 89.7(9) . 2_765 ?
O5_2 Si4 O6_2 166.5(14) 3_675 2_765 ?
O5_2 Si4 O6_2 166.5(14) 2_765 . ?
O5_2 Si4 O6_2 89.2(8) . . ?
O5_2 Si4 O6_2 89.7(9) 3_675 . ?
O6_2 Si4 O6_2 80.3(10) 2_765 . ?
O5_2 Si4 O6_2 89.7(9) 2_765 3_675 ?
O5_2 Si4 O6_2 166.5(14) . 3_675 ?
O5_2 Si4 O6_2 89.2(8) 3_675 3_675 ?
O6_2 Si4 O6_2 80.3(10) 2_765 3_675 ?
O6_2 Si4 O6_2 80.3(10) . 3_675 ?
O5_2 Si4 Na9 118.4(9) 2_765 . ?
O5_2 Si4 Na9 118.4(9) . . ?
O5_2 Si4 Na9 118.4(9) 3_675 . ?
O6_2 Si4 Na9 48.1(6) 2_765 . ?
O6_2 Si4 Na9 48.1(6) . . ?
O6_2 Si4 Na9 48.1(6) 3_675 . ?
O2_2 Si5 O2_2 86.3(19) 2_765 . ?
O2_2 Si5 O2_2 86.3(19) 2_765 3_675 ?
O2_2 Si5 O2_2 86.3(19) . 3_675 ?
O2_2 Si5 O1_2 91.3(14) 2_765 3_675 ?
O2_2 Si5 O1_2 177(2) . 3_675 ?
O2_2 Si5 O1_2 91.4(10) 3_675 3_675 ?
O2_2 Si5 O1_2 91.4(10) 2_765 2_765 ?
O2_2 Si5 O1_2 91.3(14) . 2_765 ?
O2_2 Si5 O1_2 177(2) 3_675 2_765 ?
O1_2 Si5 O1_2 90.9(17) 3_675 2_765 ?
O2_2 Si5 O1_2 177(2) 2_765 . ?
O2_2 Si5 O1_2 91.4(10) . . ?
O2_2 Si5 O1_2 91.3(14) 3_675 . ?
O1_2 Si5 O1_2 90.9(17) 3_675 . ?
O1_2 Si5 O1_2 90.9(17) 2_765 . ?
O4_2 Na1 O4_2 101.6(8) . 3_665 ?
O4_2 Na1 O4_2 101.6(8) . 2_655 ?
O4_2 Na1 O4_2 101.6(8) 3_665 2_655 ?
O3_2 Na2 O3_2 100.7(13) . 3_665 ?
O3_2 Na2 O3_2 100.7(13) . 2_655 ?
O3_2 Na2 O3_2 100.7(13) 3_665 2_655 ?
O4_1 Na3 O4_1 107.2(9) . 2_655 ?
O4_1 Na3 O4_1 107.2(9) . 3_665 ?
O4_1 Na3 O4_1 107.2(9) 2_655 3_665 ?
O3_1 Na4 O3_1 108.1(8) 2_655 3_665 ?
O3_1 Na4 O3_1 108.1(8) 2_655 . ?
O3_1 Na4 O3_1 108.1(8) 3_665 . ?
O6_1 Na5 O6_1 60.7(10) 2_665 3_565 ?
O6_1 Na5 O6_1 60.7(10) 2_665 . ?
O6_1 Na5 O6_1 60.7(10) 3_565 . ?
O6_1 Na5 Si1 35.7(6) 2_665 . ?
O6_1 Na5 Si1 35.7(6) 3_565 . ?
O6_1 Na5 Si1 35.7(6) . . ?
O1_1 Na6 O1_1 59.3(8) . 2_665 ?
O1_1 Na6 O1_1 59.3(8) . 3_565 ?
O1_1 Na6 O1_1 59.3(8) 2_665 3_565 ?
O1_1 Na6 O1 102.4(9) . . ?
O1_1 Na6 O1 156.0(11) 2_665 . ?
O1_1 Na6 O1 98.8(7) 3_565 . ?
O1_1 Na6 O1 156.0(11) . 3_565 ?
O1_1 Na6 O1 98.8(7) 2_665 3_565 ?
O1_1 Na6 O1 102.4(9) 3_565 3_565 ?
O1 Na6 O1 95.4(11) . 3_565 ?
O1_1 Na6 O1 98.8(8) . 2_665 ?
O1_1 Na6 O1 102.4(9) 2_665 2_665 ?
O1_1 Na6 O1 156.0(11) 3_565 2_665 ?
O1 Na6 O1 95.4(11) . 2_665 ?
O1 Na6 O1 95.4(11) 3_565 2_665 ?
O1_1 Na6 Si2 34.8(5) . . ?
O1_1 Na6 Si2 34.8(5) 2_665 . ?
O1_1 Na6 Si2 34.8(5) 3_565 . ?
O1 Na6 Si2 121.3(8) . . ?
O1 Na6 Si2 121.3(8) 3_565 . ?
O1 Na6 Si2 121.3(8) 2_665 . ?
O6_2 Na9 O6_2 64.6(9) 2_765 3_675 ?
O6_2 Na9 O6_2 64.6(9) 2_765 . ?
O6_2 Na9 O6_2 64.6(9) 3_675 . ?
O6_2 Na9 Si4 38.1(5) 2_765 . ?
O6_2 Na9 Si4 38.1(5) 3_675 . ?
O6_2 Na9 Si4 38.1(5) . . ?
C1_1 O1_1 Si2 110.7(14) . . ?
C1_1 O1_1 Na6 137.5(15) . . ?
Si2 O1_1 Na6 91.4(9) . . ?
O1_1 C1_1 C2_1 124.7(15) . . ?
O1_1 C1_1 C6_1 115.2(15) . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C1_1 C2_1 C3_1 120.0 . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C4_1 C5_1 C7_1 115.1(16) . . ?
C6_1 C5_1 C7_1 124.9(17) . . ?
O2_1 C6_1 C5_1 122.6(15) . . ?
O2_1 C6_1 C1_1 117.1(15) . . ?
C5_1 C6_1 C1_1 120.0 . . ?
O3_1 C7_1 N1_1 117(2) . . ?
O3_1 C7_1 C5_1 134(2) . . ?
N1_1 C7_1 C5_1 109(2) . . ?
C9_1 C8_1 C13_1 120.0 . . ?
C10_1 C9_1 C8_1 120.0 . . ?
C10_1 C9_1 N1_1 128.5(17) . . ?
C8_1 C9_1 N1_1 111.5(17) . . ?
C9_1 C10_1 C11_1 120.0 . . ?
C12_1 C11_1 C10_1 120.0 . . ?
C11_1 C12_1 C13_1 120.0 . . ?
C11_1 C12_1 C14_1 119.4(18) . . ?
C13_1 C12_1 C14_1 120.4(18) . . ?
C12_1 C13_1 C8_1 120.0 . . ?
C15_1 C14_1 C12_1 113.9(18) . . ?
C16_1 C15_1 C20_1 120.0 . . ?
C16_1 C15_1 C14_1 125.2(19) . . ?
C20_1 C15_1 C14_1 114.2(19) . . ?
C17_1 C16_1 C15_1 120.0 . . ?
C16_1 C17_1 C18_1 120.0 . . ?
C19_1 C18_1 C17_1 120.0 . . ?
C19_1 C18_1 N2_1 118(2) . . ?
C17_1 C18_1 N2_1 122(2) . . ?
C18_1 C19_1 C20_1 120.0 . . ?
C19_1 C20_1 C15_1 120.0 . . ?
O4_1 C21_1 N2_1 111(3) . . ?
O4_1 C21_1 C22_1 124(3) . . ?
N2_1 C21_1 C22_1 118(3) . . ?
C23_1 C22_1 C27_1 120.0 . . ?
C23_1 C22_1 C21_1 118(2) . . ?
C27_1 C22_1 C21_1 121(2) . . ?
C22_1 C23_1 C24_1 120.0 . . ?
C25_1 C24_1 C23_1 120.0 . . ?
C24_1 C25_1 C26_1 120.0 . . ?
O6_1 C26_1 C25_1 124.0(17) . . ?
O6_1 C26_1 C27_1 115.6(17) . . ?
C25_1 C26_1 C27_1 120.0 . . ?
O5_1 C27_1 C26_1 114.3(17) . . ?
O5_1 C27_1 C22_1 125.7(17) . . ?
C26_1 C27_1 C22_1 120.0 . . ?
C6_1 O2_1 Si2 106.0(13) . . ?
C7_1 O3_1 Na4 156(2) . . ?
C21_1 O4_1 Na3 161(2) . . ?
C27_1 O5_1 Si1 105.9(15) . . ?
C26_1 O6_1 Si1 113.0(15) . . ?
C26_1 O6_1 Na5 133.2(18) . . ?
Si1 O6_1 Na5 83.7(13) . . ?
C7_1 N1_1 C9_1 121(2) . . ?
C21_1 N2_1 C18_1 131(3) . . ?
C1_2 O1_2 Si5 104.8(17) . . ?
O1_2 C1_2 C2_2 122.5(18) . . ?
O1_2 C1_2 C6_2 117.2(18) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C4_2 C3_2 C2_2 120.00(6) . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 C7_2 127.8(19) . . ?
C4_2 C5_2 C7_2 111.9(19) . . ?
O2_2 C6_2 C5_2 124.4(18) . . ?
O2_2 C6_2 C1_2 115.3(17) . . ?
C5_2 C6_2 C1_2 120.0 . . ?
O3_2 C7_2 N1_2 117(3) . . ?
O3_2 C7_2 C5_2 129(3) . . ?
N1_2 C7_2 C5_2 110(2) . . ?
C9_2 C8_2 C13_2 120.0 . . ?
C8_2 C9_2 C10_2 120.0 . . ?
C8_2 C9_2 N1_2 115.1(19) . . ?
C10_2 C9_2 N1_2 124.2(19) . . ?
C9_2 C10_2 C11_2 120.0 . . ?
C12_2 C11_2 C10_2 120.0 . . ?
C11_2 C12_2 C13_2 120.0 . . ?
C11_2 C12_2 C14_2 117.9(19) . . ?
C13_2 C12_2 C14_2 122.1(19) . . ?
C12_2 C13_2 C8_2 120.0 . . ?
C15_2 C14_2 C12_2 118(2) . . ?
C16_2 C15_2 C20_2 120.0 . . ?
C16_2 C15_2 C14_2 126.9(19) . . ?
C20_2 C15_2 C14_2 112.6(19) . . ?
C17_2 C16_2 C15_2 120.0 . . ?
C16_2 C17_2 C18_2 120.0 . . ?
C17_2 C18_2 C19_2 120.0 . . ?
C17_2 C18_2 N2_2 120.3(19) . . ?
C19_2 C18_2 N2_2 119(2) . . ?
C20_2 C19_2 C18_2 120.0 . . ?
C19_2 C20_2 C15_2 120.0 . . ?
O4_2 C21_2 N2_2 114(3) . . ?
O4_2 C21_2 C22_2 121(3) . . ?
N2_2 C21_2 C22_2 118(3) . . ?
C23_2 C22_2 C27_2 120.0 . . ?
C23_2 C22_2 C21_2 117(2) . . ?
C27_2 C22_2 C21_2 122(2) . . ?
C24_2 C23_2 C22_2 120.0 . . ?
C23_2 C24_2 C25_2 120.0 . . ?
C26_2 C25_2 C24_2 120.0 . . ?
O6_2 C26_2 C25_2 123.5(16) . . ?
O6_2 C26_2 C27_2 116.5(16) . . ?
C25_2 C26_2 C27_2 120.0 . . ?
O5_2 C27_2 C26_2 115.0(16) . . ?
O5_2 C27_2 C22_2 124.7(16) . . ?
C26_2 C27_2 C22_2 120.0 . . ?
C6_2 O2_2 Si5 110.9(18) . . ?
C7_2 O3_2 Na2 168(2) . . ?
C21_2 O4_2 Na1 149(2) . . ?
C27_2 O5_2 Si4 115.2(15) . . ?
C26_2 O6_2 Si4 102.3(13) . . ?
C26_2 O6_2 Na9 135.6(15) . . ?
Si4 O6_2 Na9 93.8(9) . . ?
C7_2 N1_2 C9_2 125(2) . . ?
C21_2 N2_2 C18_2 131(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
Si1 O6_1 1.63(2) . ?
Si1 O6_1 1.63(2) 2_665 ?
Si1 O6_1 1.63(2) 3_565 ?
Si1 O5_1 1.94(3) . ?
Si1 O5_1 1.94(3) 3_565 ?
Si1 O5_1 1.94(3) 2_665 ?
Si1 Na5 2.77(4) . ?
Si2 O1_1 1.71(2) 2_665 ?
Si2 O1_1 1.71(2) 3_565 ?
Si2 O1_1 1.71(2) . ?
Si2 O2_1 1.861(19) 3_565 ?
Si2 O2_1 1.86(2) 2_665 ?
Si2 O2_1 1.862(19) . ?
Si2 Na6 2.99(3) . ?
Si4 O5_2 1.641(19) 2_765 ?
Si4 O5_2 1.641(19) . ?
Si4 O5_2 1.641(19) 3_675 ?
Si4 O6_2 2.00(2) 2_765 ?
Si4 O6_2 2.00(2) . ?
Si4 O6_2 2.00(2) 3_675 ?
Si4 Na9 3.24(3) . ?
Si5 O2_2 1.72(3) 2_765 ?
Si5 O2_2 1.72(3) . ?
Si5 O2_2 1.72(3) 3_675 ?
Si5 O1_2 1.84(3) 3_675 ?
Si5 O1_2 1.84(3) 2_765 ?
Si5 O1_2 1.84(3) . ?
O1 Na6 2.47(3) . ?
Na1 O4_2 2.31(2) . ?
Na1 O4_2 2.31(2) 3_665 ?
Na1 O4_2 2.31(2) 2_655 ?
Na2 O3_2 2.30(3) . ?
Na2 O3_2 2.30(3) 3_665 ?
Na2 O3_2 2.30(3) 2_655 ?
Na3 O4_1 2.28(2) . ?
Na3 O4_1 2.28(2) 2_655 ?
Na3 O4_1 2.28(2) 3_665 ?
Na4 O3_1 2.16(2) 2_655 ?
Na4 O3_1 2.16(2) 3_665 ?
Na4 O3_1 2.16(2) . ?
Na5 O6_1 2.43(3) 2_665 ?
Na5 O6_1 2.43(3) 3_565 ?
Na5 O6_1 2.43(3) . ?
Na6 O1_1 2.42(3) . ?
Na6 O1_1 2.42(3) 2_665 ?
Na6 O1_1 2.42(3) 3_565 ?
Na9 O6_2 2.42(3) 2_765 ?
Na9 O6_2 2.42(3) 3_675 ?
Na9 O6_2 2.42(3) . ?
O1_1 C1_1 1.323(17) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C2_1 C3_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C4_1 C5_1 1.3900 . ?
C5_1 C6_1 1.3900 . ?
C5_1 C7_1 1.49(3) . ?
C6_1 O2_1 1.296(16) . ?
C7_1 O3_1 1.26(2) . ?
C7_1 N1_1 1.44(3) . ?
C8_1 C9_1 1.3900 . ?
C8_1 C13_1 1.3900 . ?
C9_1 C10_1 1.3900 . ?
C9_1 N1_1 1.52(2) . ?
C10_1 C11_1 1.3900 . ?
C11_1 C12_1 1.3900 . ?
C12_1 C13_1 1.3900 . ?
C12_1 C14_1 1.61(3) . ?
C14_1 C15_1 1.50(3) . ?
C15_1 C16_1 1.3900 . ?
C15_1 C20_1 1.3900 . ?
C16_1 C17_1 1.3900 . ?
C17_1 C18_1 1.3900 . ?
C18_1 C19_1 1.3900 . ?
C18_1 N2_1 1.42(2) . ?
C19_1 C20_1 1.3900 . ?
C21_1 O4_1 1.30(3) . ?
C21_1 N2_1 1.32(3) . ?
C21_1 C22_1 1.43(3) . ?
C22_1 C23_1 1.3900 . ?
C22_1 C27_1 1.3900 . ?
C23_1 C24_1 1.3900 . ?
C24_1 C25_1 1.3900 . ?
C25_1 C26_1 1.3900 . ?
C26_1 O6_1 1.374(17) . ?
C26_1 C27_1 1.3900 . ?
C27_1 O5_1 1.326(18) . ?
O1_2 C1_2 1.330(18) . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C2_2 C3_2 1.3900 . ?
C3_2 C4_2 1.3900 . ?
C4_2 C5_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
C5_2 C7_2 1.49(3) . ?
C6_2 O2_2 1.299(18) . ?
C7_2 O3_2 1.28(3) . ?
C7_2 N1_2 1.43(3) . ?
C8_2 C9_2 1.3900 . ?
C8_2 C13_2 1.3900 . ?
C9_2 C10_2 1.3900 . ?
C9_2 N1_2 1.52(2) . ?
C10_2 C11_2 1.3900 . ?
C11_2 C12_2 1.3900 . ?
C12_2 C13_2 1.3900 . ?
C12_2 C14_2 1.62(3) . ?
C14_2 C15_2 1.49(3) . ?
C15_2 C16_2 1.3900 . ?
C15_2 C20_2 1.3900 . ?
C16_2 C17_2 1.3900 . ?
C17_2 C18_2 1.3900 . ?
C18_2 C19_2 1.3900 . ?
C18_2 N2_2 1.43(2) . ?
C19_2 C20_2 1.3900 . ?
C21_2 O4_2 1.30(3) . ?
C21_2 N2_2 1.32(3) . ?
C21_2 C22_2 1.44(3) . ?
C22_2 C23_2 1.3900 . ?
C22_2 C27_2 1.3900 . ?
C23_2 C24_2 1.3900 . ?
C24_2 C25_2 1.3900 . ?
C25_2 C26_2 1.3900 . ?
C26_2 O6_2 1.371(17) . ?
C26_2 C27_2 1.3900 . ?
C27_2 O5_2 1.338(17) . ?
