# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CvH-KNSi4O
_database_code_depnum_ccdc_archive 'CCDC 1875072'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H48 K2 N2 O2 Si8, 2(C3.5 H3.5)'
_chemical_formula_sum            'C23 H55 K2 N2 O2 Si8'
_chemical_formula_weight         694.60
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.1709(8)
_cell_length_b                   21.2048(8)
_cell_length_c                   18.2698(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.1390(10)
_cell_angle_gamma                90
_cell_volume                     8073.7(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0649 before and 0.0523 after correction. The Ratio of minimum to maximum transmission is 0.9677. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55595
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.317
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6183
_reflns_number_total             7338
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) and MS-Word'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.037
_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)+(0.0314P)²+7.6417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          ?
_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. Others
 Fixed Sof: C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C21(0.5) H21A(0.5)
 H21B(0.5) H21C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C24(H24)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C3(H3A,H3B,H3C),
 C15(H15A,H15B,H15C), C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C6(H6A,H6B,H6C),
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C),
  C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.12080(2) 0.52239(2) 0.16970(3) 0.01586(11) Uani 1 1 d . . . . .
Si7 Si 0.52163(2) 0.66671(2) 0.33164(3) 0.01734(11) Uani 1 1 d . . . . .
Si8 Si 0.54864(2) 0.77399(2) 0.32026(3) 0.01728(11) Uani 1 1 d . . . . .
Si4 Si 0.14194(2) 0.54777(2) 0.33149(3) 0.01755(11) Uani 1 1 d . . . . .
Si2 Si 0.23018(2) 0.49330(2) 0.18862(3) 0.01788(11) Uani 1 1 d . . . . .
Si3 Si 0.24868(2) 0.57584(2) 0.32293(3) 0.01733(11) Uani 1 1 d . . . . .
O3 O 0.500000 0.80937(8) 0.250000 0.0244(4) Uani 1 2 d S T P . .
O2 O 0.27495(6) 0.53731(6) 0.25385(7) 0.0228(3) Uani 1 1 d . . . . .
N1 N 0.09307(7) 0.53566(7) 0.24940(8) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.500000 0.44250(9) 0.250000 0.0166(4) Uani 1 2 d S T P . .
N3 N 0.500000 0.62882(9) 0.250000 0.0172(4) Uani 1 2 d S T P . .
C16 C 0.54324(10) 0.81970(9) 0.40655(10) 0.0263(4) Uani 1 1 d . . . . .
H16A H 0.498967 0.818775 0.415561 0.039 Uiso 1 1 calc GR . . . .
H16B H 0.556171 0.863473 0.400332 0.039 Uiso 1 1 calc GR . . . .
H16C H 0.571754 0.800788 0.448935 0.039 Uiso 1 1 calc GR . . . .
C5 C 0.30510(9) 0.55689(10) 0.41072(11) 0.0256(4) Uani 1 1 d . . . . .
H5A H 0.291984 0.579673 0.452249 0.038 Uiso 1 1 calc GR . . . .
H5B H 0.348677 0.569630 0.405894 0.038 Uiso 1 1 calc GR . . . .
H5C H 0.304263 0.511419 0.420100 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.14497(10) 0.47795(10) 0.39644(11) 0.0342(5) Uani 1 1 d . . . . .
H7A H 0.158699 0.440373 0.372239 0.051 Uiso 1 1 calc GR . . . .
H7B H 0.102258 0.470722 0.408548 0.051 Uiso 1 1 calc GR . . . .
H7C H 0.175517 0.486595 0.442203 0.051 Uiso 1 1 calc GR . . . .
C3 C 0.26556(9) 0.50157(11) 0.10228(11) 0.0321(5) Uani 1 1 d . . . . .
H3A H 0.239204 0.478319 0.061608 0.048 Uiso 1 1 calc GR . . . .
H3B H 0.309245 0.484470 0.111089 0.048 Uiso 1 1 calc GR . . . .
H3C H 0.266764 0.546247 0.088877 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.11393(11) 0.61451(12) 0.38689(14) 0.0353(6) Uani 1 1 d . . . . .
C13 C 0.59513(13) 0.63093(11) 0.39069(14) 0.0382(6) Uani 1 1 d . . . . .
C15 C 0.63162(10) 0.78236(10) 0.30010(13) 0.0353(5) Uani 1 1 d . . . . .
H15A H 0.662380 0.764469 0.341233 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.641247 0.827125 0.294458 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.634832 0.759897 0.254022 0.053 Uiso 1 1 calc GR . . . .
C1 C 0.10871(10) 0.59079(10) 0.10331(12) 0.0320(5) Uani 1 1 d . . . . .
H1A H 0.130746 0.628014 0.127261 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.062747 0.599722 0.089348 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.126329 0.580300 0.058680 0.048 Uiso 1 1 calc GR . . . .
C14 C 0.45913(11) 0.66142(11) 0.39321(12) 0.0377(5) Uani 1 1 d . . . . .
H14A H 0.472795 0.686595 0.438197 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.453927 0.617320 0.407057 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.418156 0.677598 0.366395 0.057 Uiso 1 1 calc GR . . . .
C6 C 0.25583(10) 0.66142(10) 0.30166(13) 0.0338(5) Uani 1 1 d . . . . .
H6A H 0.229049 0.671023 0.253540 0.051 Uiso 1 1 calc GR . . . .
H6B H 0.300687 0.671459 0.299695 0.051 Uiso 1 1 calc GR . . . .
H6C H 0.241514 0.686674 0.340585 0.051 Uiso 1 1 calc GR . . . .
C4 C 0.24219(11) 0.41048(10) 0.22225(13) 0.0392(5) Uani 1 1 d . . . . .
H4A H 0.228040 0.406387 0.270297 0.059 Uiso 1 1 calc GR . . . .
H4B H 0.287777 0.399540 0.228019 0.059 Uiso 1 1 calc GR . . . .
H4C H 0.217089 0.381956 0.186132 0.059 Uiso 1 1 calc GR . . . .
C2 C 0.07745(11) 0.45556(11) 0.11350(13) 0.0312(5) Uani 1 1 d . . . . .
K2 K 0.40708(2) 0.53692(2) 0.24732(2) 0.02084(10) Uani 1 1 d . . . . .
K3 K 0.500000 0.94274(2) 0.250000 0.01957(13) Uani 1 2 d S T P . .
Si6 Si 0.49552(2) 0.40390(2) 0.32963(3) 0.01616(11) Uani 1 1 d . . . . .
C11 C 0.57237(10) 0.40652(10) 0.39930(11) 0.0295(5) Uani 1 1 d . . . . .
H11A H 0.567128 0.382445 0.443623 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.582859 0.450410 0.413243 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.607140 0.388079 0.377307 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.43482(12) 0.43966(11) 0.38242(13) 0.0298(5) Uani 1 1 d . . . . .
H2A H 0.0817(12) 0.4145(12) 0.1399(14) 0.050(7) Uiso 1 1 d . . . . .
H23 H 0.2043(14) 0.6529(15) 0.0145(16) 0.075(9) Uiso 1 1 d . . . . .
H2B H 0.0930(12) 0.4508(11) 0.0670(14) 0.050(7) Uiso 1 1 d . . . . .
H13A H 0.5875(12) 0.5893(13) 0.4022(14) 0.053(8) Uiso 1 1 d . . . . .
H13B H 0.6052(12) 0.6537(12) 0.4378(14) 0.053(7) Uiso 1 1 d . . . . .
H13C H 0.6325(12) 0.6332(12) 0.3655(13) 0.048(7) Uiso 1 1 d . . . . .
H12A H 0.4474(11) 0.4799(12) 0.3974(13) 0.043(7) Uiso 1 1 d . . . . .
H12B H 0.4338(11) 0.4167(11) 0.4297(14) 0.046(7) Uiso 1 1 d . . . . .
H12C H 0.3909(12) 0.4399(11) 0.3565(13) 0.042(7) Uiso 1 1 d . . . . .
H8A H 0.1424(12) 0.6177(11) 0.4338(14) 0.050(7) Uiso 1 1 d . . . . .
C18 C 0.29692(13) 0.77559(12) 0.46425(15) 0.0525(7) Uani 1 1 d . . . . .
C20 C 0.26356(13) 0.69701(13) 0.54266(17) 0.0581(8) Uani 1 1 d . . . . .
H20 H 0.272900 0.660106 0.572056 0.070 Uiso 1 1 calc R . . . .
C19 C 0.30966(13) 0.72226(13) 0.50791(16) 0.0575(8) Uani 1 1 d . . . . .
H19 H 0.350795 0.703079 0.513734 0.069 Uiso 1 1 calc R . . . .
C17 C 0.3425(2) 0.7976(2) 0.4326(2) 0.0364(10) Uani 0.5 1 d . . . . .
H17A H 0.336257 0.783114 0.380898 0.055 Uiso 0.5 1 calc GR . . . .
H17B H 0.383962 0.782485 0.459267 0.055 Uiso 0.5 1 calc GR . . . .
H17C H 0.341672 0.843775 0.433748 0.055 Uiso 0.5 1 calc GR . . . .
C22 C 0.27066(14) 0.69791(17) -0.0353(2) 0.0768(11) Uani 1 1 d . . . . .
C24 C 0.29652(15) 0.75793(19) -0.0414(2) 0.0846(13) Uani 1 1 d . . . . .
H24 H 0.329476 0.763093 -0.070056 0.102 Uiso 1 1 calc R . . . .
C23 C 0.22381(15) 0.6916(2) 0.0079(2) 0.0843(14) Uani 1 1 d . . . . .
C21 C 0.2877(2) 0.6497(2) -0.0647(3) 0.0388(11) Uani 0.5 1 d . . . . .
H21A H 0.279910 0.612700 -0.035416 0.058 Uiso 0.5 1 calc GR . . . .
H21B H 0.333600 0.652500 -0.066749 0.058 Uiso 0.5 1 calc GR . . . .
H21C H 0.263220 0.645723 -0.115249 0.058 Uiso 0.5 1 calc GR . . . .
Si5 Si 0.46397(2) 0.29677(2) 0.31299(3) 0.01813(11) Uani 1 1 d . . . . .
C10 C 0.48528(11) 0.25148(9) 0.40160(11) 0.0310(5) Uani 1 1 d . . . . .
H10A H 0.531980 0.251469 0.417441 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.469985 0.207971 0.393708 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.465068 0.271238 0.440132 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.37650(10) 0.28676(11) 0.27692(13) 0.0357(5) Uani 1 1 d . . . . .
H9A H 0.351790 0.307270 0.310814 0.054 Uiso 1 1 calc GR . . . .
H9B H 0.366007 0.241718 0.273448 0.054 Uiso 1 1 calc GR . . . .
H9C H 0.365735 0.306018 0.227533 0.054 Uiso 1 1 calc GR . . . .
O1 O 0.500000 0.26061(8) 0.250000 0.0226(4) Uani 1 2 d S T P . .
K1 K 0.500000 0.12784(3) 0.250000 0.02218(13) Uani 1 2 d S T P . .
H8B H 0.0732(13) 0.6060(11) 0.3975(13) 0.047(7) Uiso 1 1 d . . . . .
H2C H 0.0332(13) 0.4660(11) 0.0974(13) 0.045(7) Uiso 1 1 d . . . . .
H8C H 0.1129(11) 0.6554(12) 0.3608(13) 0.040(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Si2 2.3622(7) . ?
Si1 N1 1.6867(15) . ?
Si1 C1 1.879(2) . ?
Si1 C2 1.890(2) . ?
Si1 K3 3.5868(5) 3_445 ?
Si1 K1 3.8748(6) 3_455 ?
Si7 Si8 2.3636(7) . ?
Si7 N3 1.6852(10) . ?
Si7 C13 1.889(2) . ?
Si7 C14 1.885(2) . ?
Si7 K2 3.5637(6) 2_655 ?
Si8 O3 1.6750(9) . ?
Si8 C16 1.8711(19) . ?
Si8 C15 1.866(2) . ?
Si8 K3 3.8792(7) . ?
Si4 Si3 2.3686(7) . ?
Si4 N1 1.6849(15) . ?
Si4 C7 1.891(2) . ?
Si4 C8 1.895(2) . ?
Si4 K3 3.8250(6) 3_445 ?
Si4 K1 3.5431(6) 3_455 ?
Si2 O2 1.6709(13) . ?
Si2 C3 1.8699(19) . ?
Si2 C4 1.863(2) . ?
Si3 O2 1.6782(13) . ?
Si3 C5 1.8672(19) . ?
Si3 C6 1.868(2) . ?
O3 K3 2.8282(18) . ?
O2 K2 2.8207(12) . ?
N1 K3 2.7879(14) 3_445 ?
N1 K1 2.7768(14) 3_455 ?
N2 K2 2.8013(14) . ?
N2 K2 2.8012(14) 2_655 ?
N2 Si6 1.6865(11) . ?
N2 Si6 1.6864(11) 2_655 ?
N3 K2 2.7632(14) . ?
N3 K2 2.7632(14) 2_655 ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 H8A 0.96(3) . ?
C8 K1 3.167(2) 3_455 ?
C8 H8B 0.94(3) . ?
C8 H8C 0.99(2) . ?
C13 K2 3.208(3) 2_655 ?
C13 H13A 0.93(3) . ?
C13 H13B 0.98(3) . ?
C13 H13C 0.98(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 K3 3.228(2) 3_445 ?
C2 H2A 0.99(3) . ?
C2 H2B 0.97(3) . ?
C2 H2C 0.96(3) . ?
K2 K2 3.9183(8) 2_655 ?
K2 Si6 3.8994(6) 2_655 ?
K2 H12A 2.98(2) . ?
K2 H12C 2.93(2) . ?
K3 K1 3.9249(8) 1_565 ?
Si6 C11 1.882(2) . ?
Si6 C12 1.895(2) . ?
Si6 Si5 2.3723(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.92(2) . ?
C12 H12B 0.99(2) . ?
C12 H12C 0.97(2) . ?
C18 C20 1.391(4) 7_566 ?
C18 C19 1.383(4) . ?
C18 C17 1.295(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.364(4) . ?
C19 H19 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 C24 1.398(4) . ?
C22 C23 1.379(5) . ?
C22 C21 1.238(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.341(6) 7_565 ?
C23 H23 0.93(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Si5 C10 1.868(2) . ?
Si5 C9 1.865(2) . ?
Si5 O1 1.6743(9) . ?
Si5 K1 3.8789(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O1 K1 2.8152(17) . ?

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
Si2 Si1 K3 124.64(2) . 3_445 ?
Si2 Si1 K1 142.24(2) . 3_455 ?
N1 Si1 Si2 113.48(5) . . ?
N1 Si1 C1 113.57(9) . . ?
N1 Si1 C2 112.62(9) . . ?
N1 Si1 K3 49.00(5) . 3_445 ?
N1 Si1 K1 39.07(5) . 3_455 ?
C1 Si1 Si2 108.34(7) . . ?
C1 Si1 C2 103.29(11) . . ?
C1 Si1 K3 126.98(7) . 3_445 ?
C1 Si1 K1 77.00(7) . 3_455 ?
C2 Si1 Si2 104.68(8) . . ?
C2 Si1 K3 63.66(7) . 3_445 ?
C2 Si1 K1 110.40(7) . 3_455 ?
K3 Si1 K1 63.335(13) 3_445 3_455 ?
Si8 Si7 K2 125.55(2) . 2_655 ?
N3 Si7 Si8 114.41(6) . . ?
N3 Si7 C13 112.46(9) . . ?
N3 Si7 C14 112.95(7) . . ?
N3 Si7 K2 48.84(4) . 2_655 ?
C13 Si7 Si8 104.42(8) . . ?
C13 Si7 K2 63.65(8) . 2_655 ?
C14 Si7 Si8 108.41(7) . . ?
C14 Si7 C13 103.27(12) . . ?
C14 Si7 K2 125.97(7) . 2_655 ?
Si7 Si8 K3 149.62(2) . . ?
O3 Si8 Si7 111.89(6) . . ?
O3 Si8 C16 107.05(8) . . ?
O3 Si8 C15 106.22(8) . . ?
O3 Si8 K3 40.68(5) . . ?
C16 Si8 Si7 111.89(7) . . ?
C16 Si8 K3 75.46(6) . . ?
C15 Si8 Si7 111.08(7) . . ?
C15 Si8 C16 108.44(10) . . ?
C15 Si8 K3 92.93(7) . . ?
Si3 Si4 K3 144.48(2) . 3_445 ?
Si3 Si4 K1 126.89(2) . 3_455 ?
N1 Si4 Si3 115.02(5) . . ?
N1 Si4 C7 112.76(9) . . ?
N1 Si4 C8 112.86(9) . . ?
N1 Si4 K3 41.21(5) . 3_445 ?
N1 Si4 K1 49.96(5) . 3_455 ?
C7 Si4 Si3 108.10(7) . . ?
C7 Si4 C8 103.22(12) . . ?
C7 Si4 K3 74.10(7) . 3_445 ?
C7 Si4 K1 124.84(7) . 3_455 ?
C8 Si4 Si3 103.86(8) . . ?
C8 Si4 K3 110.15(7) . 3_445 ?
C8 Si4 K1 62.91(8) . 3_455 ?
K1 Si4 K3 64.241(13) 3_455 3_445 ?
O2 Si2 Si1 112.15(5) . . ?
O2 Si2 C3 106.74(8) . . ?
O2 Si2 C4 105.30(9) . . ?
C3 Si2 Si1 112.33(7) . . ?
C4 Si2 Si1 111.58(8) . . ?
C4 Si2 C3 108.35(11) . . ?
O2 Si3 Si4 111.94(5) . . ?
O2 Si3 C5 107.14(8) . . ?
O2 Si3 C6 105.47(9) . . ?
C5 Si3 Si4 111.27(6) . . ?
C5 Si3 C6 108.95(10) . . ?
C6 Si3 Si4 111.78(7) . . ?
Si8 O3 Si8 126.78(11) 2_655 . ?
Si8 O3 K3 116.61(5) 2_655 . ?
Si8 O3 K3 116.61(5) . . ?
Si2 O2 Si3 125.92(7) . . ?
Si2 O2 K2 114.24(6) . . ?
Si3 O2 K2 119.71(6) . . ?
Si1 N1 K3 103.83(6) . 3_445 ?
Si1 N1 K1 118.42(7) . 3_455 ?
Si4 N1 Si1 122.77(8) . . ?
Si4 N1 K3 115.33(7) . 3_445 ?
Si4 N1 K1 102.37(6) . 3_455 ?
K1 N1 K3 89.71(4) 3_455 3_445 ?
K2 N2 K2 88.75(6) 2_655 . ?
Si6 N2 K2 102.48(3) . . ?
Si6 N2 K2 118.54(4) 2_655 . ?
Si6 N2 K2 102.48(3) 2_655 2_655 ?
Si6 N2 K2 118.54(4) . 2_655 ?
Si6 N2 Si6 121.93(12) 2_655 . ?
Si7 N3 Si7 123.04(12) . 2_655 ?
Si7 N3 K2 115.70(4) . . ?
Si7 N3 K2 115.70(3) 2_655 2_655 ?
Si7 N3 K2 103.82(3) . 2_655 ?
Si7 N3 K2 103.82(3) 2_655 . ?
K2 N3 K2 90.31(6) . 2_655 ?
Si8 C16 H16A 109.5 . . ?
Si8 C16 H16B 109.5 . . ?
Si8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si4 C8 H8A 108.9(15) . . ?
Si4 C8 K1 84.91(8) . 3_455 ?
Si4 C8 H8B 110.7(15) . . ?
Si4 C8 H8C 112.4(13) . . ?
H8A C8 H8B 107(2) . . ?
H8A C8 H8C 109(2) . . ?
K1 C8 H8A 166.0(15) 3_455 . ?
K1 C8 H8B 65.1(14) 3_455 . ?
K1 C8 H8C 65.9(13) 3_455 . ?
H8B C8 H8C 109(2) . . ?
Si7 C13 K2 84.50(8) . 2_655 ?
Si7 C13 H13A 110.6(16) . . ?
Si7 C13 H13B 109.5(15) . . ?
Si7 C13 H13C 111.2(14) . . ?
K2 C13 H13A 66.9(15) 2_655 . ?
K2 C13 H13B 166.0(15) 2_655 . ?
K2 C13 H13C 64.2(14) 2_655 . ?
H13A C13 H13B 107(2) . . ?
H13A C13 H13C 110(2) . . ?
H13B C13 H13C 109(2) . . ?
Si8 C15 H15A 109.5 . . ?
Si8 C15 H15B 109.5 . . ?
Si8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si7 C14 H14A 109.5 . . ?
Si7 C14 H14B 109.5 . . ?
Si7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C2 K3 84.69(8) . 3_445 ?
Si1 C2 H2A 113.5(14) . . ?
Si1 C2 H2B 110.3(14) . . ?
Si1 C2 H2C 110.5(14) . . ?
K3 C2 H2A 64.2(14) 3_445 . ?
K3 C2 H2B 164.9(14) 3_445 . ?
K3 C2 H2C 69.8(14) 3_445 . ?
H2A C2 H2B 109(2) . . ?
H2A C2 H2C 111(2) . . ?
H2B C2 H2C 103(2) . . ?
Si7 K2 K2 61.001(11) 2_655 2_655 ?
Si7 K2 Si6 97.135(14) 2_655 2_655 ?
Si7 K2 H12A 127.8(5) 2_655 . ?
Si7 K2 H12C 158.0(5) 2_655 . ?
O2 K2 Si7 120.57(3) . 2_655 ?
O2 K2 C13 98.86(6) . 2_655 ?
O2 K2 K2 176.20(3) . 2_655 ?
O2 K2 Si6 127.49(3) . 2_655 ?
O2 K2 H12A 95.0(5) . . ?
O2 K2 H12C 74.8(5) . . ?
N2 K2 Si7 102.29(3) . 2_655 ?
N2 K2 O2 134.42(4) . . ?
N2 K2 C13 111.78(6) . 2_655 ?
N2 K2 K2 45.62(3) . 2_655 ?
N2 K2 Si6 22.329(10) . 2_655 ?
N2 K2 H12A 66.9(5) . . ?
N2 K2 H12C 69.6(5) . . ?
N3 K2 Si7 27.334(16) . 2_655 ?
N3 K2 O2 134.86(4) . . ?
N3 K2 N2 90.47(4) . . ?
N3 K2 C13 59.18(4) . 2_655 ?
N3 K2 K2 44.85(3) . 2_655 ?
N3 K2 Si6 95.54(3) . 2_655 ?
N3 K2 H12A 100.5(5) . . ?
N3 K2 H12C 130.7(5) . . ?
C13 K2 Si7 31.85(4) 2_655 2_655 ?
C13 K2 K2 83.99(5) 2_655 2_655 ?
C13 K2 Si6 95.84(5) 2_655 2_655 ?
C13 K2 H12A 159.6(5) 2_655 . ?
C13 K2 H12C 170.0(5) 2_655 . ?
K2 K2 H12A 81.6(5) 2_655 . ?
K2 K2 H12C 102.7(5) 2_655 . ?
Si6 K2 K2 54.313(10) 2_655 2_655 ?
Si6 K2 H12A 87.4(5) 2_655 . ?
Si6 K2 H12C 82.5(5) 2_655 . ?
H12A K2 H12C 30.3(6) . . ?
Si1 K3 Si1 123.82(2) 3 4 ?
Si1 K3 Si8 117.764(12) 3 2_655 ?
Si1 K3 Si8 113.755(12) 4 2_655 ?
Si1 K3 Si8 117.765(13) 4 . ?
Si1 K3 Si8 113.754(12) 3 . ?
Si1 K3 Si4 46.937(11) 4 4 ?
Si1 K3 Si4 97.732(15) 3 4 ?
Si1 K3 Si4 97.732(15) 4 3 ?
Si1 K3 Si4 46.937(11) 3 3 ?
Si1 K3 K1 61.912(11) 3 1_565 ?
Si1 K3 K1 61.912(11) 4 1_565 ?
Si8 K3 Si8 45.417(16) . 2_655 ?
Si8 K3 K1 157.291(8) . 1_565 ?
Si8 K3 K1 157.292(8) 2_655 1_565 ?
Si4 K3 Si8 144.141(13) 3 2_655 ?
Si4 K3 Si8 105.291(11) 4 2_655 ?
Si4 K3 Si8 144.143(13) 4 . ?
Si4 K3 Si8 105.290(11) 3 . ?
Si4 K3 Si4 108.79(2) 3 4 ?
Si4 K3 K1 54.393(10) 3 1_565 ?
Si4 K3 K1 54.393(10) 4 1_565 ?
O3 K3 Si1 118.088(11) . 3 ?
O3 K3 Si1 118.088(11) . 4 ?
O3 K3 Si8 22.709(8) . . ?
O3 K3 Si8 22.708(8) . 2_655 ?
O3 K3 Si4 125.607(10) . 4 ?
O3 K3 Si4 125.607(10) . 3 ?
O3 K3 C2 94.83(4) . 3 ?
O3 K3 C2 94.83(4) . 4 ?
O3 K3 K1 180.0 . 1_565 ?
N1 K3 Si1 102.95(3) 4 3 ?
N1 K3 Si1 102.95(3) 3 4 ?
N1 K3 Si1 27.17(3) 3 3 ?
N1 K3 Si1 27.17(3) 4 4 ?
N1 K3 Si8 142.87(3) 3 2_655 ?
N1 K3 Si8 120.44(3) 3 . ?
N1 K3 Si8 142.87(3) 4 . ?
N1 K3 Si8 120.44(3) 4 2_655 ?
N1 K3 Si4 95.41(3) 4 3 ?
N1 K3 Si4 95.41(3) 3 4 ?
N1 K3 Si4 23.46(3) 4 4 ?
N1 K3 Si4 23.46(3) 3 3 ?
N1 K3 O3 134.97(3) 4 . ?
N1 K3 O3 134.97(3) 3 . ?
N1 K3 N1 90.06(6) 3 4 ?
N1 K3 C2 113.52(6) 3 4 ?
N1 K3 C2 58.80(5) 4 4 ?
N1 K3 C2 113.52(6) 4 3 ?
N1 K3 C2 58.80(5) 3 3 ?
N1 K3 K1 45.03(3) 4 1_565 ?
N1 K3 K1 45.03(3) 3 1_565 ?
C2 K3 Si1 31.65(4) 4 4 ?
C2 K3 Si1 31.65(4) 3 3 ?
C2 K3 Si1 140.53(5) 3 4 ?
C2 K3 Si1 140.53(5) 4 3 ?
C2 K3 Si8 101.07(5) 4 2_655 ?
C2 K3 Si8 101.07(5) 3 . ?
C2 K3 Si8 87.90(4) 4 . ?
C2 K3 Si8 87.90(4) 3 2_655 ?
C2 K3 Si4 77.33(4) 4 4 ?
C2 K3 Si4 96.97(5) 4 3 ?
C2 K3 Si4 77.33(4) 3 3 ?
C2 K3 Si4 96.97(5) 3 4 ?
C2 K3 C2 170.34(9) 4 3 ?
C2 K3 K1 85.17(4) 3 1_565 ?
C2 K3 K1 85.17(4) 4 1_565 ?
N2 Si6 K2 39.13(4) . 2_655 ?
N2 Si6 C11 113.32(7) . . ?
N2 Si6 C12 113.01(8) . . ?
N2 Si6 Si5 114.30(6) . . ?
C11 Si6 K2 76.90(6) . 2_655 ?
C11 Si6 C12 103.11(10) . . ?
C11 Si6 Si5 107.78(7) . . ?
C12 Si6 K2 110.05(7) . 2_655 ?
C12 Si6 Si5 104.33(8) . . ?
Si5 Si6 K2 143.26(2) . 2_655 ?
Si6 C11 H11A 109.5 . . ?
Si6 C11 H11B 109.5 . . ?
Si6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si6 C12 H12A 109.6(15) . . ?
Si6 C12 H12B 111.4(13) . . ?
Si6 C12 H12C 115.6(14) . . ?
H12A C12 H12B 104.2(19) . . ?
H12A C12 H12C 110(2) . . ?
H12B C12 H12C 105.2(19) . . ?
C19 C18 C20 118.5(3) . 7_566 ?
C17 C18 C20 123.7(3) . 7_566 ?
C17 C18 C19 117.8(3) . . ?
C18 C20 H20 119.5 7_566 . ?
C19 C20 C18 121.1(3) . 7_566 ?
C19 C20 H20 119.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C22 C24 117.8(4) . . ?
C21 C22 C24 124.7(4) . . ?
C21 C22 C23 117.5(4) . . ?
C22 C24 H24 119.0 . . ?
C23 C24 C22 122.0(4) 7_565 . ?
C23 C24 H24 119.0 7_565 . ?
C22 C23 H23 122.6(19) . . ?
C24 C23 H23 117.2(19) 7_565 . ?
C24 C23 C22 120.2(3) 7_565 . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si6 Si5 K1 148.94(2) . . ?
C10 Si5 Si6 111.20(7) . . ?
C10 Si5 K1 75.66(7) . . ?
C9 Si5 Si6 113.20(7) . . ?
C9 Si5 C10 108.73(10) . . ?
C9 Si5 K1 91.43(7) . . ?
O1 Si5 Si6 111.99(6) . . ?
O1 Si5 C10 106.89(8) . . ?
O1 Si5 C9 104.43(8) . . ?
O1 Si5 K1 40.18(5) . . ?
Si5 C10 H10A 109.5 . . ?
Si5 C10 H10B 109.5 . . ?
Si5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si5 C9 H9A 109.5 . . ?
Si5 C9 H9B 109.5 . . ?
Si5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si5 O1 Si5 125.49(11) 2_655 . ?
Si5 O1 K1 117.25(5) 2_655 . ?
Si5 O1 K1 117.25(5) . . ?
Si1 K1 Si1 109.507(19) 4_545 3_545 ?
Si1 K1 K3 54.754(10) 3_545 1_545 ?
Si1 K1 K3 54.754(10) 4_545 1_545 ?
Si1 K1 Si5 104.076(11) 3_545 2_655 ?
Si1 K1 Si5 145.349(13) 3_545 . ?
Si1 K1 Si5 145.348(13) 4_545 2_655 ?
Si1 K1 Si5 104.075(11) 4_545 . ?
Si4 K1 Si1 46.768(12) 3_545 3_545 ?
Si4 K1 Si1 97.575(15) 3_545 4_545 ?
Si4 K1 Si1 97.575(15) 4_545 3_545 ?
Si4 K1 Si1 46.768(11) 4_545 4_545 ?
Si4 K1 Si4 122.73(2) 4_545 3_545 ?
Si4 K1 K3 61.365(11) 3_545 1_545 ?
Si4 K1 K3 61.365(11) 4_545 1_545 ?
Si4 K1 Si5 120.958(13) 4_545 2_655 ?
Si4 K1 Si5 111.757(13) 4_545 . ?
Si4 K1 Si5 120.958(13) 3_545 . ?
Si4 K1 Si5 111.758(13) 3_545 2_655 ?
N1 K1 Si1 22.51(3) 3_545 3_545 ?
N1 K1 Si1 96.39(3) 3_545 4_545 ?
N1 K1 Si1 96.39(3) 4_545 3_545 ?
N1 K1 Si1 22.51(3) 4_545 4_545 ?
N1 K1 Si4 27.68(3) 4_545 4_545 ?
N1 K1 Si4 102.17(3) 3_545 4_545 ?
N1 K1 Si4 102.17(3) 4_545 3_545 ?
N1 K1 Si4 27.68(3) 3_545 3_545 ?
N1 K1 N1 90.52(6) 4_545 3_545 ?
N1 K1 C8 59.86(5) 4_545 4_545 ?
N1 K1 C8 59.86(5) 3_545 3_545 ?
N1 K1 C8 112.11(6) 3_545 4_545 ?
N1 K1 C8 112.11(6) 4_545 3_545 ?
N1 K1 K3 45.26(3) 4_545 1_545 ?
N1 K1 K3 45.26(3) 3_545 1_545 ?
N1 K1 Si5 145.89(3) 4_545 2_655 ?
N1 K1 Si5 118.17(3) 3_545 2_655 ?
N1 K1 Si5 145.89(3) 3_545 . ?
N1 K1 Si5 118.17(3) 4_545 . ?
N1 K1 O1 134.74(3) 4_545 . ?
N1 K1 O1 134.74(3) 3_545 . ?
C8 K1 Si1 96.39(5) 4_545 3_545 ?
C8 K1 Si1 77.63(4) 4_545 4_545 ?
C8 K1 Si1 77.63(4) 3_545 3_545 ?
C8 K1 Si1 96.39(5) 3_545 4_545 ?
C8 K1 Si4 32.18(4) 3_545 3_545 ?
C8 K1 Si4 139.53(5) 3_545 4_545 ?
C8 K1 Si4 139.53(5) 4_545 3_545 ?
C8 K1 Si4 32.18(4) 4_545 4_545 ?
C8 K1 C8 169.75(10) 4_545 3_545 ?
C8 K1 K3 84.88(5) 4_545 1_545 ?
C8 K1 K3 84.88(5) 3_545 1_545 ?
C8 K1 Si5 98.89(5) 4_545 . ?
C8 K1 Si5 90.60(4) 3_545 . ?
C8 K1 Si5 98.89(5) 3_545 2_655 ?
C8 K1 Si5 90.59(4) 4_545 2_655 ?
Si5 K1 K3 157.436(8) 2_655 1_545 ?
Si5 K1 K3 157.435(8) . 1_545 ?
Si5 K1 Si5 45.129(16) 2_655 . ?
O1 K1 Si1 125.246(10) . 4_545 ?
O1 K1 Si1 125.246(10) . 3_545 ?
O1 K1 Si4 118.635(11) . 3_545 ?
O1 K1 Si4 118.635(11) . 4_545 ?
O1 K1 C8 95.12(5) . 4_545 ?
O1 K1 C8 95.12(5) . 3_545 ?
O1 K1 K3 180.0 . 1_545 ?
O1 K1 Si5 22.564(8) . 2_655 ?
O1 K1 Si5 22.565(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mj377
_database_code_depnum_ccdc_archive 'CCDC 1938935'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H24 N O Rb Si4'
_chemical_formula_sum            'C8 H24 N O Rb Si4'
_chemical_formula_weight         348.11
_chemical_melting_point          ?
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   8.9604(2)
_cell_length_b                   16.9073(3)
_cell_length_c                   12.2222(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.493(2)
_cell_angle_gamma                90
_cell_volume                     1745.49(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3170
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      67.998
_cell_measurement_theta_min      4.644
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    6.392
_exptl_absorpt_correction_T_max  45.09
_exptl_absorpt_correction_T_min  8.57
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'X-Area LANA 1.68.2.0 (STOE, 2016)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.038
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.016
_exptl_crystal_size_rad          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15178
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         67.998
_diffrn_reflns_theta_min         4.644
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Stadi-Cu
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2894
_reflns_number_total             3170
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) and MS-Word'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         3170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.076
_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)+(0.0897P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C2(H2A,
 H2B,H2C), C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Rb1 Rb 0.50196(3) 0.61011(2) 0.58650(2) 0.03548(15) Uani 1 1 d . . . . .
Si3 Si 0.30760(9) 0.57946(5) 0.26189(6) 0.0320(2) Uani 1 1 d . . . . .
Si1 Si 0.66582(9) 0.57734(5) 0.34038(6) 0.0319(2) Uani 1 1 d . . . . .
Si4 Si 0.30312(9) 0.67642(5) 0.12098(7) 0.0342(2) Uani 1 1 d . . . . .
Si2 Si 0.66119(9) 0.67682(5) 0.20231(7) 0.0347(2) Uani 1 1 d . . . . .
O1 O 0.4813(2) 0.71835(12) 0.15028(18) 0.0381(5) Uani 1 1 d . . . . .
N1 N 0.4884(3) 0.55923(15) 0.3539(2) 0.0333(5) Uani 1 1 d . . . . .
C6 C 0.1730(4) 0.61808(19) 0.3414(3) 0.0416(7) Uani 1 1 d . . . . .
H6A H 0.211175 0.669790 0.375508 0.062 Uiso 1 1 calc GR . . . .
H6B H 0.173275 0.580935 0.402979 0.062 Uiso 1 1 calc GR . . . .
H6C H 0.064980 0.623450 0.286575 0.062 Uiso 1 1 calc GR . . . .
C5 C 0.1954(4) 0.49093(19) 0.1802(3) 0.0433(7) Uani 1 1 d . . . . .
H5A H 0.096937 0.508709 0.121604 0.065 Uiso 1 1 calc GR . . . .
H5B H 0.170515 0.455013 0.234689 0.065 Uiso 1 1 calc GR . . . .
H5C H 0.260621 0.463184 0.142108 0.065 Uiso 1 1 calc GR . . . .
C4 C 0.7995(4) 0.76031(19) 0.2685(3) 0.0412(7) Uani 1 1 d . . . . .
H4A H 0.757151 0.791070 0.319454 0.062 Uiso 1 1 calc GR . . . .
H4B H 0.810193 0.794557 0.206822 0.062 Uiso 1 1 calc GR . . . .
H4C H 0.903480 0.738966 0.313751 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.1651(4) 0.7595(2) 0.1216(3) 0.0436(7) Uani 1 1 d . . . . .
H8A H 0.058995 0.738251 0.109327 0.065 Uiso 1 1 calc GR . . . .
H8B H 0.161022 0.796787 0.059349 0.065 Uiso 1 1 calc GR . . . .
H8C H 0.203207 0.786804 0.196569 0.065 Uiso 1 1 calc GR . . . .
C2 C 0.8152(4) 0.6112(2) 0.4818(3) 0.0440(8) Uani 1 1 d . . . . .
H2A H 0.920189 0.614173 0.473588 0.066 Uiso 1 1 calc GR . . . .
H2B H 0.817908 0.573456 0.543304 0.066 Uiso 1 1 calc GR . . . .
H2C H 0.785123 0.663516 0.501962 0.066 Uiso 1 1 calc GR . . . .
C1 C 0.7615(4) 0.48742(19) 0.3001(3) 0.0436(7) Uani 1 1 d . . . . .
H1A H 0.686969 0.462405 0.231129 0.065 Uiso 1 1 calc GR . . . .
H1B H 0.790207 0.449734 0.364767 0.065 Uiso 1 1 calc GR . . . .
H1C H 0.856919 0.503483 0.283669 0.065 Uiso 1 1 calc GR . . . .
C7 C 0.2438(5) 0.6351(2) -0.0292(3) 0.0541(9) Uani 1 1 d . . . . .
H7A H 0.312433 0.590269 -0.030748 0.081 Uiso 1 1 calc GR . . . .
H7B H 0.254291 0.676091 -0.082855 0.081 Uiso 1 1 calc GR . . . .
H7C H 0.133533 0.617210 -0.052857 0.081 Uiso 1 1 calc GR . . . .
C3 C 0.7115(4) 0.6383(2) 0.0750(3) 0.0469(7) Uani 1 1 d . . . . .
H3A H 0.818989 0.616567 0.101957 0.070 Uiso 1 1 calc GR . . . .
H3B H 0.705451 0.681582 0.020343 0.070 Uiso 1 1 calc GR . . . .
H3C H 0.636239 0.596733 0.036271 0.070 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Rb1 O1 3.025(2) 4_576 ?
Rb1 N1 2.933(2) . ?
Rb1 N1 2.948(2) 3_666 ?
Si3 Si4 2.3683(11) . ?
Si3 N1 1.671(2) . ?
Si3 C6 1.899(3) . ?
Si3 C5 1.891(3) . ?
Si1 Si2 2.3732(10) . ?
Si1 N1 1.680(2) . ?
Si1 C2 1.888(4) . ?
Si1 C1 1.889(3) . ?
Si4 O1 1.673(2) . ?
Si4 C8 1.873(3) . ?
Si4 C7 1.868(3) . ?
Si2 O1 1.677(2) . ?
Si2 C4 1.875(3) . ?
Si2 C3 1.874(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

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
N1 Rb1 O1 150.08(6) 3_666 4_576 ?
N1 Rb1 O1 123.00(6) . 4_576 ?
N1 Rb1 N1 86.72(6) . 3_666 ?
Si4 Si3 Rb1 146.34(3) . 3_666 ?
N1 Si3 Rb1 47.45(9) . 3_666 ?
N1 Si3 Si4 114.12(9) . . ?
N1 Si3 C6 111.39(14) . . ?
N1 Si3 C5 114.74(14) . . ?
C6 Si3 Rb1 107.36(10) . 3_666 ?
C6 Si3 Si4 105.92(10) . . ?
C5 Si3 Rb1 70.35(10) . 3_666 ?
C5 Si3 Si4 106.68(10) . . ?
C5 Si3 C6 103.03(15) . . ?
Si2 Si1 Rb1 148.99(3) . 3_666 ?
N1 Si1 Rb1 49.71(9) . 3_666 ?
N1 Si1 Si2 113.99(9) . . ?
N1 Si1 C2 111.72(14) . . ?
N1 Si1 C1 113.91(14) . . ?
C2 Si1 Rb1 104.88(10) . 3_666 ?
C2 Si1 Si2 105.97(11) . . ?
C2 Si1 C1 103.75(16) . . ?
C1 Si1 Rb1 68.53(10) . 3_666 ?
C1 Si1 Si2 106.68(10) . . ?
Si3 Si4 Rb1 141.26(3) . 4_575 ?
O1 Si4 Rb1 40.01(7) . 4_575 ?
O1 Si4 Si3 110.75(8) . . ?
O1 Si4 C8 105.41(13) . . ?
O1 Si4 C7 107.89(15) . . ?
C8 Si4 Rb1 69.59(10) . 4_575 ?
C8 Si4 Si3 111.52(10) . . ?
C7 Si4 Rb1 102.64(12) . 4_575 ?
C7 Si4 Si3 112.70(12) . . ?
C7 Si4 C8 108.23(17) . . ?
Si1 Si2 Rb1 144.88(3) . 4_575 ?
O1 Si2 Rb1 45.34(7) . 4_575 ?
O1 Si2 Si1 110.67(8) . . ?
O1 Si2 C4 105.17(13) . . ?
O1 Si2 C3 107.31(14) . . ?
C4 Si2 Rb1 64.94(10) . 4_575 ?
C4 Si2 Si1 112.01(10) . . ?
C3 Si2 Rb1 100.19(11) . 4_575 ?
C3 Si2 Si1 113.09(12) . . ?
C3 Si2 C4 108.18(15) . . ?
Si4 O1 Rb1 119.16(10) . 4_575 ?
Si4 O1 Si2 129.18(13) . . ?
Si2 O1 Rb1 111.44(9) . 4_575 ?
Rb1 N1 Rb1 93.28(6) . 3_666 ?
Si3 N1 Rb1 107.87(11) . 3_666 ?
Si3 N1 Rb1 108.04(11) . . ?
Si3 N1 Si1 129.27(14) . . ?
Si1 N1 Rb1 104.52(11) . 3_666 ?
Si1 N1 Rb1 107.91(11) . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Rb1 C5 H5A 166.1 3_666 . ?
Rb1 C5 H5B 57.0 3_666 . ?
Rb1 C5 H5C 75.0 3_666 . ?
Si3 C5 Rb1 80.34(10) . 3_666 ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Rb1 C4 H4A 72.8 4_575 . ?
Rb1 C4 H4B 53.6 4_575 . ?
Rb1 C4 H4C 160.7 4_575 . ?
Si2 C4 Rb1 86.84(11) . 4_575 ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Rb1 C1 H1A 77.5 3_666 . ?
Rb1 C1 H1B 53.7 3_666 . ?
Rb1 C1 H1C 163.0 3_666 . ?
Si1 C1 Rb1 81.51(10) . 3_666 ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cvh-na-n(si2me4)2o
_database_code_depnum_ccdc_archive 'CCDC 1938936'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C64 H192 N8 Na8 O8 Si32)'
_chemical_formula_sum            'C8 H24 N Na O Si4'
_chemical_formula_weight         285.63
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9603(2)
_cell_length_b                   15.1185(2)
_cell_length_c                   17.6321(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.3280(10)
_cell_angle_gamma                90
_cell_volume                     3239.67(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    36895
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      76.416
_cell_measurement_theta_min      3.962
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.351
_exptl_absorpt_coefficient_mu    3.514
_exptl_absorpt_correction_T_min  0.3672
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'X-Area LANA 1.68.2.0 (STOE, 2016)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
_exptl_crystal_size_rad          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36084
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         76.416
_diffrn_reflns_theta_min         3.962
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4501
_reflns_number_total             6672
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) and MS-Word'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         6672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      0.786
_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)+(0.0160P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C00H(H00A,H00B,H00C), C1(H1A,H1B,H1C),
 C13(H13A,H13B,H13C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C),
  C6(H6A,H6B,H6C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C),
 C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Si4 Si 0.62137(5) 0.68774(4) 0.65793(3) 0.01998(11) Uani 1 1 d . . . . .
Si1 Si 0.42481(5) 0.69187(3) 0.51059(3) 0.01891(11) Uani 1 1 d . . . . .
Si5 Si 0.20515(5) 0.48404(3) 0.64963(3) 0.01997(11) Uani 1 1 d . . . . .
Si8 Si 0.36638(5) 0.50488(3) 0.80860(3) 0.02061(12) Uani 1 1 d . . . . .
Si7 Si 0.35079(5) 0.35116(3) 0.82356(3) 0.02070(12) Uani 1 1 d . . . . .
Si6 Si 0.12545(5) 0.37572(3) 0.71048(3) 0.02014(12) Uani 1 1 d . . . . .
Si3 Si 0.67566(5) 0.82227(4) 0.61413(3) 0.02095(12) Uani 1 1 d . . . . .
Si2 Si 0.45119(5) 0.84370(3) 0.48774(3) 0.02101(12) Uani 1 1 d . . . . .
Na1 Na 0.45661(7) 0.51459(5) 0.64551(5) 0.02754(19) Uani 1 1 d . . . . .
O1 O 0.56462(12) 0.87771(9) 0.55995(8) 0.0241(3) Uani 1 1 d . . . . .
O2 O 0.21811(11) 0.31901(9) 0.78608(8) 0.0222(3) Uani 1 1 d . . . . .
N1 N 0.48547(13) 0.66247(10) 0.60944(9) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.32380(14) 0.53357(10) 0.70894(9) 0.0201(4) Uani 1 1 d . . . . .
C8 C 0.47215(17) 0.62120(13) 0.43950(11) 0.0257(5) Uani 1 1 d . . . . .
H8A H 0.435578 0.641249 0.383703 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.453225 0.559188 0.444236 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.552028 0.626786 0.453956 0.038 Uiso 1 1 calc GR . . . .
C10 C 0.22511(17) 0.42526(13) 0.56092(11) 0.0268(5) Uani 1 1 d . . . . .
H10A H 0.277157 0.376347 0.580799 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.254164 0.467003 0.530833 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.154328 0.401986 0.525208 0.040 Uiso 1 1 calc GR . . . .
C00H C 0.65442(17) 0.69894(14) 0.77023(11) 0.0297(5) Uani 1 1 d . . . . .
H00A H 0.731304 0.717220 0.795836 0.045 Uiso 1 1 calc GR . . . .
H00B H 0.643066 0.641944 0.792616 0.045 Uiso 1 1 calc GR . . . .
H00C H 0.606110 0.743502 0.780714 0.045 Uiso 1 1 calc GR . . . .
C1 C 0.27180(16) 0.67138(13) 0.47554(12) 0.0283(5) Uani 1 1 d . . . . .
H1A H 0.238561 0.710359 0.505098 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.258105 0.609567 0.485854 0.042 Uiso 1 1 calc GR . . . .
H1C H 0.239253 0.683579 0.417466 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.40842(17) 0.31631(14) 0.93156(11) 0.0275(5) Uani 1 1 d . . . . .
H13A H 0.485838 0.334081 0.954478 0.041 Uiso 1 1 calc GR . . . .
H13B H 0.402882 0.251901 0.935071 0.041 Uiso 1 1 calc GR . . . .
H13C H 0.366857 0.344631 0.961917 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.08693(17) 0.56203(13) 0.60273(12) 0.0298(5) Uani 1 1 d . . . . .
H9A H 0.019973 0.527938 0.575395 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.103436 0.599981 0.563352 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.075814 0.598776 0.645036 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.29170(18) 0.56375(14) 0.86825(12) 0.0300(5) Uani 1 1 d . . . . .
H16A H 0.212402 0.553543 0.842993 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.306769 0.627334 0.869046 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.317047 0.541040 0.923756 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.05374(18) 0.29285(13) 0.63069(12) 0.0298(5) Uani 1 1 d . . . . .
H12A H -0.006792 0.321757 0.588143 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.024429 0.245046 0.654838 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.106054 0.268373 0.607326 0.045 Uiso 1 1 calc GR . . . .
C6 C 0.76431(17) 0.80464(14) 0.55111(12) 0.0307(5) Uani 1 1 d . . . . .
H6A H 0.829942 0.770918 0.582246 0.046 Uiso 1 1 calc GR . . . .
H6B H 0.786508 0.862054 0.536010 0.046 Uiso 1 1 calc GR . . . .
H6C H 0.722824 0.771716 0.502110 0.046 Uiso 1 1 calc GR . . . .
C3 C 0.33597(17) 0.91181(13) 0.49672(13) 0.0297(5) Uani 1 1 d . . . . .
H3A H 0.267183 0.895097 0.453931 0.045 Uiso 1 1 calc GR . . . .
H3B H 0.351049 0.974559 0.491287 0.045 Uiso 1 1 calc GR . . . .
H3C H 0.329129 0.901552 0.549650 0.045 Uiso 1 1 calc GR . . . .
C7 C 0.71866(17) 0.59874(13) 0.64786(12) 0.0274(5) Uani 1 1 d . . . . .
H7A H 0.709686 0.591258 0.590711 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.701964 0.542838 0.669274 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.794662 0.616079 0.678397 0.041 Uiso 1 1 calc GR . . . .
C15 C 0.51616(17) 0.52836(14) 0.86369(13) 0.0302(5) Uani 1 1 d . . . . .
H15A H 0.537405 0.506231 0.919257 0.045 Uiso 1 1 calc GR . . . .
H15B H 0.528944 0.592307 0.864593 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.560297 0.498805 0.835949 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.02239(17) 0.42281(14) 0.75178(13) 0.0304(5) Uani 1 1 d . . . . .
H11A H 0.056422 0.470735 0.789631 0.046 Uiso 1 1 calc GR . . . .
H11B H -0.002656 0.376354 0.780092 0.046 Uiso 1 1 calc GR . . . .
H11C H -0.040597 0.446015 0.707266 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.75221(17) 0.89654(14) 0.70035(12) 0.0284(5) Uani 1 1 d . . . . .
H5A H 0.710895 0.902119 0.737291 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.760900 0.955056 0.679422 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.824895 0.871301 0.729450 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.42357(18) 0.28930(14) 0.76486(12) 0.0302(5) Uani 1 1 d . . . . .
H14A H 0.393442 0.306876 0.707864 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.412991 0.225605 0.769427 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.502327 0.303093 0.786607 0.045 Uiso 1 1 calc GR . . . .
C4 C 0.46780(19) 0.86900(15) 0.38859(12) 0.0342(5) Uani 1 1 d . . . . .
H4A H 0.533801 0.839365 0.386111 0.051 Uiso 1 1 calc GR . . . .
H4B H 0.475157 0.933036 0.383510 0.051 Uiso 1 1 calc GR . . . .
H4C H 0.403116 0.847823 0.344290 0.051 Uiso 1 1 calc GR . . . .
Na2 Na 0.35201(7) 0.68628(5) 0.67732(5) 0.02364(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si4 Si3 2.3676(7) . ?
Si4 Na1 3.3370(10) . ?
Si4 N1 1.7125(17) . ?
Si4 C00H 1.8825(19) . ?
Si4 C7 1.8941(19) . ?
Si1 Si2 2.3757(7) . ?
Si1 Na1 3.5116(10) . ?
Si1 N1 1.7033(16) . ?
Si1 C8 1.9036(19) . ?
Si1 C1 1.887(2) . ?
Si1 Na2 3.3863(9) . ?
Si5 Si6 2.3812(7) . ?
Si5 Na1 3.3172(10) . ?
Si5 N2 1.7034(17) . ?
Si5 C10 1.8932(19) . ?
Si5 C9 1.882(2) . ?
Si8 Si7 2.3555(7) . ?
Si8 Na1 3.4635(9) . ?
Si8 N2 1.7049(16) . ?
Si8 C16 1.8820(19) . ?
Si8 C15 1.878(2) . ?
Si7 O2 1.6854(14) . ?
Si7 C13 1.8637(19) . ?
Si7 C14 1.875(2) . ?
Si6 O2 1.6858(14) . ?
Si6 C12 1.872(2) . ?
Si6 C11 1.870(2) . ?
Si6 Na2 3.4351(9) 2_546 ?
Si3 O1 1.6525(14) . ?
Si3 C6 1.8744(19) . ?
Si3 C5 1.873(2) . ?
Si2 O1 1.6571(14) . ?
Si2 C3 1.865(2) . ?
Si2 C4 1.8736(19) . ?
Na1 N1 2.3892(17) . ?
Na1 N2 2.3736(17) . ?
Na1 Na2 3.0690(10) . ?
O2 Na2 2.3825(15) 2_546 ?
N1 Na2 2.4480(16) . ?
N2 Na2 2.4324(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C00H H00A 0.9800 . ?
C00H H00B 0.9800 . ?
C00H H00C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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
Si3 Si4 Na1 155.28(3) . . ?
N1 Si4 Si3 113.54(6) . . ?
N1 Si4 Na1 42.99(5) . . ?
N1 Si4 C00H 111.35(9) . . ?
N1 Si4 C7 113.41(9) . . ?
C00H Si4 Si3 106.32(7) . . ?
C00H Si4 Na1 92.65(7) . . ?
C00H Si4 C7 104.29(9) . . ?
C7 Si4 Si3 107.26(7) . . ?
C7 Si4 Na1 82.43(7) . . ?
Si2 Si1 Na1 149.59(3) . . ?
Si2 Si1 Na2 105.74(3) . . ?
N1 Si1 Si2 112.53(6) . . ?
N1 Si1 Na1 37.23(5) . . ?
N1 Si1 C8 112.80(8) . . ?
N1 Si1 C1 110.57(9) . . ?
N1 Si1 Na2 43.44(6) . . ?
C8 Si1 Si2 109.41(7) . . ?
C8 Si1 Na1 91.66(6) . . ?
C8 Si1 Na2 143.94(7) . . ?
C1 Si1 Si2 107.45(7) . . ?
C1 Si1 Na1 87.66(6) . . ?
C1 Si1 C8 103.57(9) . . ?
C1 Si1 Na2 72.67(7) . . ?
Na2 Si1 Na1 52.799(19) . . ?
Si6 Si5 Na1 133.54(3) . . ?
N2 Si5 Si6 117.78(6) . . ?
N2 Si5 Na1 42.95(5) . . ?
N2 Si5 C10 111.12(9) . . ?
N2 Si5 C9 114.70(9) . . ?
C10 Si5 Si6 104.74(7) . . ?
C10 Si5 Na1 68.29(7) . . ?
C9 Si5 Si6 102.38(7) . . ?
C9 Si5 Na1 124.01(7) . . ?
C9 Si5 C10 104.78(9) . . ?
Si7 Si8 Na1 101.63(3) . . ?
N2 Si8 Si7 110.90(6) . . ?
N2 Si8 Na1 38.30(6) . . ?
N2 Si8 C16 114.24(9) . . ?
N2 Si8 C15 113.03(9) . . ?
C16 Si8 Si7 108.86(7) . . ?
C16 Si8 Na1 146.25(7) . . ?
C15 Si8 Si7 104.00(7) . . ?
C15 Si8 Na1 80.50(7) . . ?
C15 Si8 C16 105.16(10) . . ?
O2 Si7 Si8 110.86(6) . . ?
O2 Si7 C13 108.14(8) . . ?
O2 Si7 C14 106.27(9) . . ?
C13 Si7 Si8 111.95(7) . . ?
C13 Si7 C14 108.86(9) . . ?
C14 Si7 Si8 110.56(7) . . ?
Si5 Si6 Na2 150.40(3) . 2_546 ?
O2 Si6 Si5 113.87(5) . . ?
O2 Si6 C12 106.57(9) . . ?
O2 Si6 C11 107.13(8) . . ?
O2 Si6 Na2 39.28(5) . 2_546 ?
C12 Si6 Si5 107.55(7) . . ?
C12 Si6 Na2 78.20(7) . 2_546 ?
C11 Si6 Si5 113.20(7) . . ?
C11 Si6 C12 108.19(10) . . ?
C11 Si6 Na2 91.29(7) . 2_546 ?
O1 Si3 Si4 109.06(6) . . ?
O1 Si3 C6 108.62(9) . . ?
O1 Si3 C5 105.94(9) . . ?
C6 Si3 Si4 112.58(7) . . ?
C5 Si3 Si4 112.58(7) . . ?
C5 Si3 C6 107.79(10) . . ?
O1 Si2 Si1 108.12(5) . . ?
O1 Si2 C3 106.64(9) . . ?
O1 Si2 C4 107.14(9) . . ?
C3 Si2 Si1 110.63(7) . . ?
C3 Si2 C4 108.74(10) . . ?
C4 Si2 Si1 115.17(8) . . ?
Si4 Na1 Si1 50.767(17) . . ?
Si4 Na1 Si8 111.82(3) . . ?
Si5 Na1 Si4 135.96(3) . . ?
Si5 Na1 Si1 103.66(3) . . ?
Si5 Na1 Si8 50.077(17) . . ?
Si8 Na1 Si1 126.93(3) . . ?
N1 Na1 Si4 29.26(4) . . ?
N1 Na1 Si1 25.55(4) . . ?
N1 Na1 Si5 112.45(5) . . ?
N1 Na1 Si8 112.95(4) . . ?
N1 Na1 Na2 51.47(4) . . ?
N2 Na1 Si4 115.24(5) . . ?
N2 Na1 Si1 107.06(5) . . ?
N2 Na1 Si5 29.27(4) . . ?
N2 Na1 Si8 26.43(4) . . ?
N2 Na1 N1 102.62(6) . . ?
N2 Na1 Na2 51.17(4) . . ?
Na2 Na1 Si4 68.76(2) . . ?
Na2 Na1 Si1 61.50(2) . . ?
Na2 Na1 Si5 67.30(2) . . ?
Na2 Na1 Si8 65.55(2) . . ?
Si3 O1 Si2 130.45(9) . . ?
Si7 O2 Si6 120.86(8) . . ?
Si7 O2 Na2 124.74(7) . 2_546 ?
Si6 O2 Na2 114.11(7) . 2_546 ?
Si4 N1 Na1 107.75(8) . . ?
Si4 N1 Na2 120.13(8) . . ?
Si1 N1 Si4 118.80(9) . . ?
Si1 N1 Na1 117.21(8) . . ?
Si1 N1 Na2 107.97(8) . . ?
Na1 N1 Na2 78.75(5) . . ?
Si5 N2 Si8 114.89(9) . . ?
Si5 N2 Na1 107.77(8) . . ?
Si5 N2 Na2 116.87(8) . . ?
Si8 N2 Na1 115.27(9) . . ?
Si8 N2 Na2 117.20(8) . . ?
Na1 N2 Na2 79.36(5) . . ?
Si1 C8 Na1 168.20(10) . 3_666 ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
Na1 C8 H8A 80.1 3_666 . ?
Na1 C8 H8B 59.8 3_666 . ?
Na1 C8 H8C 72.3 3_666 . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si5 C10 H10A 109.5 . . ?
Si5 C10 H10B 109.5 . . ?
Si5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C00H H00A 109.5 . . ?
Si4 C00H H00B 109.5 . . ?
Si4 C00H H00C 109.5 . . ?
H00A C00H H00B 109.5 . . ?
H00A C00H H00C 109.5 . . ?
H00B C00H H00C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si7 C13 H13A 109.5 . . ?
Si7 C13 H13B 109.5 . . ?
Si7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C9 H9A 109.5 . . ?
Si5 C9 H9B 109.5 . . ?
Si5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si8 C16 H16A 109.5 . . ?
Si8 C16 H16B 109.5 . . ?
Si8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C12 H12A 109.5 . . ?
Si6 C12 H12B 109.5 . . ?
Si6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si8 C15 H15A 109.5 . . ?
Si8 C15 H15B 109.5 . . ?
Si8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C11 H11A 109.5 . . ?
Si6 C11 H11B 109.5 . . ?
Si6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si7 C14 H14A 109.5 . . ?
Si7 C14 H14B 109.5 . . ?
Si7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 Na2 Si6 119.05(3) . 2_556 ?
Na1 Na2 Si1 65.70(2) . . ?
Na1 Na2 Si6 148.85(3) . 2_556 ?
O2 Na2 Si1 117.50(4) 2_556 . ?
O2 Na2 Si6 26.61(4) 2_556 2_556 ?
O2 Na2 Na1 174.96(5) 2_556 . ?
O2 Na2 N1 131.08(6) 2_556 . ?
O2 Na2 N2 129.46(6) 2_556 . ?
N1 Na2 Si1 28.58(4) . . ?
N1 Na2 Si6 118.10(5) . 2_556 ?
N1 Na2 Na1 49.78(4) . . ?
N2 Na2 Si1 109.39(4) . . ?
N2 Na2 Si6 130.45(5) . 2_556 ?
N2 Na2 Na1 49.47(4) . . ?
N2 Na2 N1 99.23(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mj375
_database_code_depnum_ccdc_archive 'CCDC 1938937'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H24 Cs N O Si4'
_chemical_formula_sum            'C8 H24 Cs N O Si4'
_chemical_formula_weight         395.55
_chemical_melting_point          ?
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'
Cs Cs -0.7457 7.9052 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   8.9537(3)
_cell_length_b                   17.4898(5)
_cell_length_c                   12.2613(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.183(3)
_cell_angle_gamma                90
_cell_volume                     1802.20(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19085
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.480
_cell_measurement_theta_min      4.599
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.420
_exptl_absorpt_coefficient_mu    18.442
_exptl_absorpt_correction_T_max  0.0699
_exptl_absorpt_correction_T_min  0.0062
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'X-Area LANA 1.68.2.0 (STOE, 2016)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.0083
_exptl_crystal_size_rad          0.079
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19085
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.480
_diffrn_reflns_theta_min         4.599
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Stadi-Cu
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2276
_reflns_number_total             3569
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) and MS-Word'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.846
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0932
_refine_ls_restrained_S_all      0.948
_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)+(0.1612P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C5(H5A,H5B,H5C), C4(H4A,
 H4B,H4C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cs1 Cs 0.49522(8) 0.38853(4) 0.40645(6) 0.0644(3) Uani 1 1 d . . . . .
Si1 Si 0.3313(4) 0.42235(17) 0.6626(3) 0.0607(7) Uani 1 1 d . . . . .
Si3 Si 0.6925(4) 0.41947(17) 0.7427(3) 0.0607(7) Uani 1 1 d . . . . .
Si2 Si 0.3359(4) 0.32491(18) 0.7995(3) 0.0630(8) Uani 1 1 d . . . . .
Si4 Si 0.6987(4) 0.32374(19) 0.8819(3) 0.0643(8) Uani 1 1 d . . . . .
O1 O 0.5176(8) 0.2850(4) 0.8515(7) 0.0633(19) Uani 1 1 d . . . . .
N1 N 0.5093(10) 0.4389(5) 0.6497(8) 0.058(2) Uani 1 1 d . . . . .
C6 C 0.8300(14) 0.3846(7) 0.6669(12) 0.069(3) Uani 1 1 d . . . . .
H6A H 0.937788 0.379200 0.723502 0.103 Uiso 1 1 calc GR . . . .
H6B H 0.831028 0.421581 0.607015 0.103 Uiso 1 1 calc GR . . . .
H6C H 0.792775 0.335013 0.630541 0.103 Uiso 1 1 calc GR . . . .
C2 C 0.1774(15) 0.3909(7) 0.5212(12) 0.075(3) Uani 1 1 d . . . . .
H2A H 0.204858 0.339930 0.500630 0.112 Uiso 1 1 calc GR . . . .
H2B H 0.174753 0.427215 0.459759 0.112 Uiso 1 1 calc GR . . . .
H2C H 0.072619 0.389074 0.529813 0.112 Uiso 1 1 calc GR . . . .
C8 C 0.8323(14) 0.2426(7) 0.8788(13) 0.074(3) Uani 1 1 d . . . . .
H8A H 0.789287 0.215912 0.804258 0.112 Uiso 1 1 calc GR . . . .
H8B H 0.839356 0.207058 0.942164 0.112 Uiso 1 1 calc GR . . . .
H8C H 0.938596 0.262352 0.888506 0.112 Uiso 1 1 calc GR . . . .
C5 C 0.8067(15) 0.5052(7) 0.8267(11) 0.076(3) Uani 1 1 d . . . . .
H5A H 0.747275 0.528056 0.872252 0.114 Uiso 1 1 calc GR . . . .
H5B H 0.820249 0.543165 0.772025 0.114 Uiso 1 1 calc GR . . . .
H5C H 0.911434 0.488535 0.879004 0.114 Uiso 1 1 calc GR . . . .
C4 C 0.1983(13) 0.2449(6) 0.7325(12) 0.069(3) Uani 1 1 d . . . . .
H4A H 0.095710 0.265588 0.682779 0.104 Uiso 1 1 calc GR . . . .
H4B H 0.182724 0.213361 0.793744 0.104 Uiso 1 1 calc GR . . . .
H4C H 0.244024 0.213553 0.685617 0.104 Uiso 1 1 calc GR . . . .
C3 C 0.2887(16) 0.3605(9) 0.9281(11) 0.078(3) Uani 1 1 d . . . . .
H3A H 0.354991 0.405106 0.961268 0.116 Uiso 1 1 calc GR . . . .
H3B H 0.310159 0.319994 0.986740 0.116 Uiso 1 1 calc GR . . . .
H3C H 0.176152 0.374968 0.903479 0.116 Uiso 1 1 calc GR . . . .
C1 C 0.2374(15) 0.5092(8) 0.7043(12) 0.077(3) Uani 1 1 d . . . . .
H1A H 0.142041 0.493741 0.720643 0.116 Uiso 1 1 calc GR . . . .
H1B H 0.207947 0.546083 0.640190 0.116 Uiso 1 1 calc GR . . . .
H1C H 0.313551 0.532889 0.773764 0.116 Uiso 1 1 calc GR . . . .
C7 C 0.7620(19) 0.3607(8) 1.0334(12) 0.082(4) Uani 1 1 d . . . . .
H7A H 0.870009 0.381441 1.055207 0.123 Uiso 1 1 calc GR . . . .
H7B H 0.760324 0.319001 1.086313 0.123 Uiso 1 1 calc GR . . . .
H7C H 0.688873 0.401177 1.038365 0.123 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cs1 O1 3.130(7) 4_565 ?
Cs1 N1 3.071(10) . ?
Cs1 N1 3.093(9) 3_666 ?
Si1 Si2 2.382(5) . ?
Si1 N1 1.680(9) . ?
Si1 C2 1.887(13) . ?
Si1 C1 1.891(13) . ?
Si3 Si4 2.378(5) . ?
Si3 N1 1.678(9) . ?
Si3 C6 1.881(13) . ?
Si3 C5 1.905(12) . ?
Si2 O1 1.680(7) . ?
Si2 C4 1.858(11) . ?
Si2 C3 1.874(14) . ?
Si4 O1 1.676(7) . ?
Si4 C8 1.865(12) . ?
Si4 C7 1.860(14) . ?

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
N1 Cs1 O1 120.2(2) . 4_565 ?
N1 Cs1 O1 153.5(3) 3_666 4_565 ?
N1 Cs1 N1 85.9(3) . 3_666 ?
Si2 Si1 Cs1 148.75(14) . 3_666 ?
N1 Si1 Cs1 50.7(3) . 3_666 ?
N1 Si1 Si2 113.8(4) . . ?
N1 Si1 C2 112.3(6) . . ?
N1 Si1 C1 114.3(6) . . ?
C2 Si1 Cs1 105.6(4) . 3_666 ?
C2 Si1 Si2 105.5(4) . . ?
C2 Si1 C1 103.4(6) . . ?
C1 Si1 Cs1 67.8(5) . 3_666 ?
C1 Si1 Si2 106.6(5) . . ?
Si4 Si3 Cs1 147.03(15) . 3_666 ?
N1 Si3 Cs1 49.3(3) . 3_666 ?
N1 Si3 Si4 113.9(4) . . ?
N1 Si3 C6 112.5(5) . . ?
N1 Si3 C5 115.1(5) . . ?
C6 Si3 Cs1 107.2(4) . 3_666 ?
C6 Si3 Si4 105.7(4) . . ?
C6 Si3 C5 101.6(6) . . ?
C5 Si3 Cs1 69.0(4) . 3_666 ?
C5 Si3 Si4 106.9(5) . . ?
Si1 Si2 Cs1 143.73(15) . 4_566 ?
O1 Si2 Cs1 46.2(3) . 4_566 ?
O1 Si2 Si1 110.1(3) . . ?
O1 Si2 C4 105.2(5) . . ?
O1 Si2 C3 106.8(5) . . ?
C4 Si2 Cs1 63.6(4) . 4_566 ?
C4 Si2 Si1 112.3(5) . . ?
C4 Si2 C3 108.3(7) . . ?
C3 Si2 Cs1 101.0(5) . 4_566 ?
C3 Si2 Si1 113.6(5) . . ?
Si3 Si4 Cs1 140.54(13) . 4_566 ?
O1 Si4 Cs1 41.2(3) . 4_566 ?
O1 Si4 Si3 110.1(3) . . ?
O1 Si4 C8 105.5(5) . . ?
O1 Si4 C7 107.5(6) . . ?
C8 Si4 Cs1 68.0(4) . 4_566 ?
C8 Si4 Si3 112.1(5) . . ?
C7 Si4 Cs1 103.1(5) . 4_566 ?
C7 Si4 Si3 113.3(5) . . ?
C7 Si4 C8 107.9(7) . . ?
Si2 O1 Cs1 111.0(3) . 4_566 ?
Si4 O1 Cs1 118.2(3) . 4_566 ?
Si4 O1 Si2 130.7(5) . . ?
Cs1 N1 Cs1 94.1(3) . 3_666 ?
Si1 N1 Cs1 108.6(4) . . ?
Si1 N1 Cs1 104.4(4) . 3_666 ?
Si3 N1 Cs1 106.5(4) . 3_666 ?
Si3 N1 Cs1 107.7(4) . . ?
Si3 N1 Si1 129.6(6) . . ?
Si4 C8 Cs1 85.7(4) . 4_566 ?
Si3 C5 Cs1 82.2(4) . 3_666 ?
Si2 C4 Cs1 89.1(4) . 4_566 ?
Si1 C1 Cs1 83.2(4) . 3_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CvH-NaNSi6O2
_database_code_depnum_ccdc_archive 'CCDC 1938934'
loop_
_audit_author_name
_audit_author_address
'Carsten von Hanisch'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_audit_creation_date             2018-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H72 N2 Na2 O4 Si12'
_chemical_formula_sum            'C24 H72 N2 Na2 O4 Si12'
_chemical_formula_weight         835.89
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2536(5)
_cell_length_b                   12.3598(5)
_cell_length_c                   18.9999(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.488(2)
_cell_angle_gamma                90
_cell_volume                     2405.63(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9086
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1147 before and 0.0509 after correction. The Ratio of minimum to maximum transmission is 0.9492. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.217
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42047
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'Bruker APEX2 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4029
_reflns_number_total             4733
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) and MS-Word'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.102
_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)+(0.0422P)²+0.8831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C),
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C7(H7A,H7B,H7C), C2(H2A,H2B,H2C), C6(H6A,
 H6B,H6C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si5 Si 0.69510(5) 0.22427(4) 0.52472(2) 0.01543(12) Uani 1 1 d . . . . .
Si6 Si 0.56645(5) 0.30139(4) 0.43121(2) 0.01522(12) Uani 1 1 d . . . . .
Si1 Si 0.28418(4) 0.33099(4) 0.47598(2) 0.01540(12) Uani 1 1 d . . . . .
Si2 Si 0.26505(5) 0.27415(4) 0.59496(3) 0.01696(12) Uani 1 1 d . . . . .
Si4 Si 0.71023(5) 0.29374(4) 0.68212(2) 0.01713(12) Uani 1 1 d . . . . .
Si3 Si 0.49008(5) 0.27554(4) 0.71292(3) 0.02159(13) Uani 1 1 d . . . . .
O1 O 0.40732(12) 0.30313(10) 0.63801(6) 0.0196(3) Uani 1 1 d . . . . .
O2 O 0.70153(12) 0.30810(10) 0.59461(6) 0.0202(3) Uani 1 1 d . . . . .
N1 N 0.43656(13) 0.37210(11) 0.45828(7) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.16033(18) 0.44159(16) 0.45967(11) 0.0271(4) Uani 1 1 d . . . . .
H1A H 0.0759 0.4185 0.4768 0.041 Uiso 1 1 calc GR . . . .
H1B H 0.1512 0.4565 0.4090 0.041 Uiso 1 1 calc GR . . . .
H1C H 0.1893 0.5073 0.4847 0.041 Uiso 1 1 calc GR . . . .
C4 C 0.13197(18) 0.34194(17) 0.64288(10) 0.0261(4) Uani 1 1 d . . . . .
H4A H 0.1473 0.4202 0.6440 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.1313 0.3141 0.6912 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.0476 0.3270 0.6186 0.039 Uiso 1 1 calc GR . . . .
C3 C 0.2323(2) 0.12504(15) 0.60063(11) 0.0280(4) Uani 1 1 d . . . . .
H3A H 0.1539 0.1072 0.5717 0.042 Uiso 1 1 calc GR . . . .
H3B H 0.2190 0.1052 0.6497 0.042 Uiso 1 1 calc GR . . . .
H3C H 0.3070 0.0849 0.5834 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.62022(19) 0.09392(15) 0.55302(10) 0.0258(4) Uani 1 1 d . . . . .
H10A H 0.5343 0.1083 0.5716 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.6767 0.0602 0.5897 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.6106 0.0451 0.5125 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.81861(18) 0.17890(15) 0.70964(10) 0.0241(4) Uani 1 1 d . . . . .
H8A H 0.8242 0.1743 0.7612 0.036 Uiso 1 1 calc GR . . . .
H8B H 0.9060 0.1908 0.6921 0.036 Uiso 1 1 calc GR . . . .
H8C H 0.7827 0.1113 0.6901 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.53655(19) 0.18292(16) 0.37013(10) 0.0247(4) Uani 1 1 d . . . . .
H12A H 0.6203 0.1518 0.3576 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.4886 0.2074 0.3273 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.4852 0.1279 0.3937 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.7827(2) 0.41995(15) 0.71925(10) 0.0274(4) Uani 1 1 d . . . . .
H7A H 0.7312 0.4822 0.7023 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.8726 0.4272 0.7043 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.7827 0.4172 0.7708 0.041 Uiso 1 1 calc GR . . . .
C2 C 0.21806(19) 0.21472(16) 0.42107(10) 0.0266(4) Uani 1 1 d . . . . .
H2A H 0.2699 0.1497 0.4316 0.040 Uiso 1 1 calc GR . . . .
H2B H 0.2229 0.2326 0.3710 0.040 Uiso 1 1 calc GR . . . .
H2C H 0.1269 0.2015 0.4320 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.4535(2) 0.13716(18) 0.74591(11) 0.0340(5) Uani 1 1 d . . . . .
H6A H 0.4746 0.0835 0.7101 0.051 Uiso 1 1 calc GR . . . .
H6B H 0.3606 0.1321 0.7556 0.051 Uiso 1 1 calc GR . . . .
H6C H 0.5060 0.1231 0.7893 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.67545(19) 0.39371(17) 0.38093(11) 0.0292(5) Uani 1 1 d . . . . .
H11A H 0.6953 0.4586 0.4090 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.6309 0.4146 0.3363 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.7568 0.3559 0.3714 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.4431(2) 0.3778(2) 0.77984(11) 0.0382(5) Uani 1 1 d . . . . .
H5A H 0.4912 0.3635 0.8246 0.057 Uiso 1 1 calc GR . . . .
H5B H 0.3491 0.3729 0.7868 0.057 Uiso 1 1 calc GR . . . .
H5C H 0.4643 0.4505 0.7632 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.86590(19) 0.19441(18) 0.50057(11) 0.0320(5) Uani 1 1 d . . . . .
H9A H 0.8644 0.1476 0.4589 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.9123 0.1577 0.5399 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.9107 0.2622 0.4902 0.048 Uiso 1 1 calc GR . . . .
Na1 Na 0.53029(6) 0.44131(5) 0.57116(3) 0.01767(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si5 Si6 2.3668(7) . ?
Si5 O2 1.6832(12) . ?
Si5 C10 1.8735(19) . ?
Si5 C9 1.866(2) . ?
Si6 N1 1.6916(14) . ?
Si6 C12 1.8852(19) . ?
Si6 C11 1.8858(19) . ?
Si1 Si2 2.3834(7) . ?
Si1 N1 1.6906(14) . ?
Si1 C1 1.8823(19) . ?
Si1 C2 1.8847(19) . ?
Si2 O1 1.6798(13) . ?
Si2 C4 1.8711(19) . ?
Si2 C3 1.877(2) . ?
Si4 Si3 2.3671(7) . ?
Si4 O2 1.6708(12) . ?
Si4 C8 1.8635(19) . ?
Si4 C7 1.8543(19) . ?
Si3 O1 1.6606(13) . ?
Si3 C6 1.865(2) . ?
Si3 C5 1.870(2) . ?
O1 Na1 2.5017(14) . ?
O2 Na1 2.4340(14) . ?
N1 Na1 2.4651(15) . ?
N1 Na1 2.4008(15) 3_666 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 Na1 3.099(2) 3_666 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Na1 Si6 3.3310(8) 3_666 ?
Na1 N1 2.4008(15) 3_666 ?

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
O2 Si5 Si6 110.23(5) . . ?
O2 Si5 C10 107.78(8) . . ?
O2 Si5 C9 108.10(8) . . ?
C10 Si5 Si6 109.86(6) . . ?
C9 Si5 Si6 113.16(7) . . ?
C9 Si5 C10 107.52(10) . . ?
N1 Si6 Si5 113.60(5) . . ?
N1 Si6 C12 118.64(8) . . ?
N1 Si6 C11 109.46(8) . . ?
C12 Si6 Si5 102.70(6) . . ?
C12 Si6 C11 104.02(9) . . ?
C11 Si6 Si5 107.50(7) . . ?
N1 Si1 Si2 113.09(5) . . ?
N1 Si1 C1 111.83(8) . . ?
N1 Si1 C2 115.62(8) . . ?
C1 Si1 Si2 106.70(6) . . ?
C1 Si1 C2 103.81(9) . . ?
C2 Si1 Si2 104.94(7) . . ?
O1 Si2 Si1 107.07(5) . . ?
O1 Si2 C4 107.69(8) . . ?
O1 Si2 C3 109.57(8) . . ?
C4 Si2 Si1 114.92(7) . . ?
C4 Si2 C3 106.01(9) . . ?
C3 Si2 Si1 111.48(7) . . ?
O2 Si4 Si3 104.23(5) . . ?
O2 Si4 C8 111.44(8) . . ?
O2 Si4 C7 107.01(8) . . ?
C8 Si4 Si3 114.94(6) . . ?
C7 Si4 Si3 110.91(7) . . ?
C7 Si4 C8 108.04(9) . . ?
O1 Si3 Si4 103.06(5) . . ?
O1 Si3 C6 111.93(9) . . ?
O1 Si3 C5 107.87(8) . . ?
C6 Si3 Si4 112.22(7) . . ?
C6 Si3 C5 109.24(11) . . ?
C5 Si3 Si4 112.36(8) . . ?
Si2 O1 Na1 110.15(6) . . ?
Si3 O1 Si2 140.74(8) . . ?
Si3 O1 Na1 108.98(6) . . ?
Si5 O2 Na1 105.59(6) . . ?
Si4 O2 Si5 135.91(8) . . ?
Si4 O2 Na1 105.12(6) . . ?
Si6 N1 Na1 107.71(7) . 3_666 ?
Si6 N1 Na1 99.29(6) . . ?
Si1 N1 Si6 130.68(9) . . ?
Si1 N1 Na1 105.07(7) . . ?
Si1 N1 Na1 118.46(7) . 3_666 ?
Na1 N1 Na1 79.37(5) 3_666 . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si5 C10 H10A 109.5 . . ?
Si5 C10 H10B 109.5 . . ?
Si5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si6 C12 H12A 109.5 . . ?
Si6 C12 H12B 109.5 . . ?
Si6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si6 C11 H11A 109.5 . . ?
Si6 C11 H11B 109.5 . . ?
Si6 C11 H11C 109.5 . . ?
Si6 C11 Na1 79.83(6) . 3_666 ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Na1 C11 H11A 55.2 3_666 . ?
Na1 C11 H11B 77.5 3_666 . ?
Na1 C11 H11C 164.6 3_666 . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si5 C9 H9A 109.5 . . ?
Si5 C9 H9B 109.5 . . ?
Si5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 Na1 Si6 120.15(4) . 3_666 ?
O2 Na1 Si6 149.35(4) . 3_666 ?
O2 Na1 O1 79.68(4) . . ?
O2 Na1 N1 100.10(5) . . ?
N1 Na1 Si6 102.41(4) . 3_666 ?
N1 Na1 Si6 28.93(3) 3_666 3_666 ?
N1 Na1 O1 148.61(5) 3_666 . ?
N1 Na1 O1 91.08(5) . . ?
N1 Na1 O2 125.74(5) 3_666 . ?
N1 Na1 N1 100.63(5) 3_666 . ?

_olex2_submission_special_instructions 'No special instructions were received'
