# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_FO6452
_database_code_depnum_ccdc_archive 'CCDC 1838059'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H68 N2 Na2 O2 Si4'
_chemical_formula_sum            'C28 H68 N2 Na2 O2 Si4'
_chemical_formula_weight         623.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   11.9235(2)
_cell_length_b                   28.7140(5)
_cell_length_c                   12.3133(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.003(1)
_cell_angle_gamma                90
_cell_volume                     4009.32(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    41514
_cell_measurement_theta_min      1.42
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prisn
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41514
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9164
_reflns_number_gt                7703
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0257P)²+3.8060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9164
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.61291(5) 0.725975(18) 0.60100(5) 0.02642(12) Uani 1 1 d . . .
Si2 Si 0.41992(4) 0.656410(17) 0.51416(4) 0.02179(11) Uani 1 1 d . . .
Si3 Si 0.70717(4) 0.524194(16) 0.72129(4) 0.01977(11) Uani 1 1 d . . .
Si4 Si 0.83953(4) 0.590485(17) 0.90759(4) 0.02122(11) Uani 1 1 d . . .
Na1 Na 0.72832(6) 0.62292(3) 0.60818(6) 0.02477(16) Uani 1 1 d . . .
Na2 Na 0.57525(6) 0.62931(2) 0.77316(6) 0.02373(16) Uani 1 1 d . . .
O1 O 0.85457(11) 0.61434(5) 0.48797(11) 0.0264(3) Uani 1 1 d . . .
O2 O 0.45071(12) 0.63396(4) 0.89391(11) 0.0271(3) Uani 1 1 d . . .
N1 N 0.55647(13) 0.67173(5) 0.59781(13) 0.0215(3) Uani 1 1 d . . .
N2 N 0.74094(13) 0.57787(5) 0.77930(12) 0.0202(3) Uani 1 1 d . . .
C1 C 0.77978(18) 0.72266(8) 0.6570(2) 0.0385(5) Uani 1 1 d . . .
H1A H 0.8035 0.7031 0.7256 0.058 Uiso 1 1 calc R . .
H1B H 0.8122 0.7540 0.6759 0.058 Uiso 1 1 calc R . .
H1C H 0.8098 0.7091 0.5984 0.058 Uiso 1 1 calc R . .
C2 C 0.57327(19) 0.75610(8) 0.4575(2) 0.0403(5) Uani 1 1 d . . .
H2A H 0.6061 0.7385 0.4061 0.060 Uiso 1 1 calc R . .
H2B H 0.6059 0.7877 0.4673 0.060 Uiso 1 1 calc R . .
H2C H 0.4873 0.7577 0.4247 0.060 Uiso 1 1 calc R . .
C3 C 0.5691(2) 0.76813(8) 0.6984(2) 0.0453(6) Uani 1 1 d . . .
H3A H 0.5957 0.7562 0.7768 0.068 Uiso 1 1 calc R . .
H3B H 0.4831 0.7716 0.6734 0.068 Uiso 1 1 calc R . .
H3C H 0.6057 0.7985 0.6955 0.068 Uiso 1 1 calc R . .
C4 C 0.4116(2) 0.63985(8) 0.36387(18) 0.0377(5) Uani 1 1 d . . .
H4A H 0.4330 0.6667 0.3254 0.057 Uiso 1 1 calc R . .
H4B H 0.3310 0.6300 0.3222 0.057 Uiso 1 1 calc R . .
H4C H 0.4663 0.6142 0.3658 0.057 Uiso 1 1 calc R . .
C5 C 0.30011(17) 0.70161(7) 0.49675(19) 0.0322(4) Uani 1 1 d . . .
H5A H 0.3186 0.7291 0.4583 0.048 Uiso 1 1 calc R . .
H5B H 0.2954 0.7105 0.5721 0.048 Uiso 1 1 calc R . .
H5C H 0.2243 0.6886 0.4508 0.048 Uiso 1 1 calc R . .
C6 C 0.36927(17) 0.60348(7) 0.57735(18) 0.0294(4) Uani 1 1 d . . .
H6A H 0.4322 0.5801 0.5967 0.044 Uiso 1 1 calc R . .
H6B H 0.2989 0.5904 0.5216 0.044 Uiso 1 1 calc R . .
H6C H 0.3505 0.6125 0.6465 0.044 Uiso 1 1 calc R . .
C7 C 0.58161(18) 0.49481(7) 0.75679(18) 0.0297(4) Uani 1 1 d . . .
H7A H 0.5112 0.5146 0.7319 0.045 Uiso 1 1 calc R . .
H7B H 0.6032 0.4899 0.8394 0.045 Uiso 1 1 calc R . .
H7C H 0.5651 0.4647 0.7175 0.045 Uiso 1 1 calc R . .
C8 C 0.65892(17) 0.52806(7) 0.56049(16) 0.0276(4) Uani 1 1 d . . .
H8A H 0.5951 0.5509 0.5347 0.041 Uiso 1 1 calc R . .
H8B H 0.6308 0.4975 0.5278 0.041 Uiso 1 1 calc R . .
H8C H 0.7258 0.5378 0.5354 0.041 Uiso 1 1 calc R . .
C9 C 0.82964(18) 0.47958(7) 0.75932(19) 0.0324(4) Uani 1 1 d . . .
H9A H 0.8468 0.4706 0.8396 0.049 Uiso 1 1 calc R . .
H9B H 0.9005 0.4930 0.7474 0.049 Uiso 1 1 calc R . .
H9C H 0.8051 0.4521 0.7107 0.049 Uiso 1 1 calc R . .
C10 C 0.85447(18) 0.54539(7) 1.02276(16) 0.0300(4) Uani 1 1 d . . .
H10A H 0.8886 0.5169 1.0026 0.045 Uiso 1 1 calc R . .
H10B H 0.7765 0.5385 1.0299 0.045 Uiso 1 1 calc R . .
H10C H 0.9061 0.5574 1.0956 0.045 Uiso 1 1 calc R . .
C11 C 0.99499(17) 0.60056(9) 0.90581(18) 0.0363(5) Uani 1 1 d . . .
H11A H 1.0252 0.5721 0.8810 0.054 Uiso 1 1 calc R . .
H11B H 1.0450 0.6089 0.9827 0.054 Uiso 1 1 calc R . .
H11C H 0.9957 0.6259 0.8528 0.054 Uiso 1 1 calc R . .
C12 C 0.79652(19) 0.64660(7) 0.96527(17) 0.0318(4) Uani 1 1 d . . .
H12A H 0.7841 0.6711 0.9072 0.048 Uiso 1 1 calc R . .
H12B H 0.8596 0.6560 1.0339 0.048 Uiso 1 1 calc R . .
H12C H 0.7235 0.6417 0.9845 0.048 Uiso 1 1 calc R . .
C13 C 0.81573(19) 0.61804(9) 0.36345(18) 0.0388(5) Uani 1 1 d . . .
C14 C 0.9289(2) 0.62747(11) 0.3347(2) 0.0520(7) Uani 1 1 d . . .
H14A H 0.9222 0.6169 0.2564 0.062 Uiso 1 1 calc R . .
H14B H 0.9490 0.6610 0.3417 0.062 Uiso 1 1 calc R . .
C15 C 1.0192(2) 0.59903(10) 0.4235(2) 0.0444(6) Uani 1 1 d . . .
H15A H 1.0997 0.6114 0.4361 0.053 Uiso 1 1 calc R . .
H15B H 1.0171 0.5660 0.4001 0.053 Uiso 1 1 calc R . .
C16 C 0.98136(16) 0.60434(7) 0.53129(17) 0.0288(4) Uani 1 1 d . . .
C17 C 0.7596(3) 0.57172(12) 0.3127(2) 0.0653(9) Uani 1 1 d . . .
H17A H 0.6877 0.5665 0.3336 0.098 Uiso 1 1 calc R . .
H17B H 0.8153 0.5463 0.3426 0.098 Uiso 1 1 calc R . .
H17C H 0.7398 0.5728 0.2293 0.098 Uiso 1 1 calc R . .
C18 C 0.7290(3) 0.65783(13) 0.3313(3) 0.0778(11) Uani 1 1 d . . .
H18A H 0.7666 0.6864 0.3691 0.117 Uiso 1 1 calc R . .
H18B H 0.6600 0.6507 0.3555 0.117 Uiso 1 1 calc R . .
H18C H 0.7042 0.6623 0.2483 0.117 Uiso 1 1 calc R . .
C19 C 1.0414(2) 0.64557(8) 0.6035(2) 0.0406(5) Uani 1 1 d . . .
H19A H 1.0054 0.6511 0.6639 0.061 Uiso 1 1 calc R . .
H19B H 1.0320 0.6733 0.5552 0.061 Uiso 1 1 calc R . .
H19C H 1.1255 0.6388 0.6380 0.061 Uiso 1 1 calc R . .
C20 C 0.9979(2) 0.56015(8) 0.6023(2) 0.0408(5) Uani 1 1 d . . .
H20A H 0.9674 0.5650 0.6668 0.061 Uiso 1 1 calc R . .
H20B H 1.0820 0.5524 0.6310 0.061 Uiso 1 1 calc R . .
H20C H 0.9549 0.5345 0.5549 0.061 Uiso 1 1 calc R . .
C21 C 0.40462(18) 0.67696(7) 0.92757(19) 0.0336(5) Uani 1 1 d . . .
C22 C 0.3212(2) 0.65960(9) 0.9936(2) 0.0482(6) Uani 1 1 d . . .
H22A H 0.3171 0.6823 1.0526 0.058 Uiso 1 1 calc R . .
H22B H 0.2407 0.6541 0.9411 0.058 Uiso 1 1 calc R . .
C23 C 0.3769(2) 0.61490(9) 1.0469(2) 0.0425(5) Uani 1 1 d . . .
H23A H 0.3182 0.5942 1.0639 0.051 Uiso 1 1 calc R . .
H23B H 0.4419 0.6208 1.1182 0.051 Uiso 1 1 calc R . .
C24 C 0.42338(17) 0.59377(7) 0.95514(16) 0.0268(4) Uani 1 1 d . . .
C25 C 0.5067(2) 0.70501(9) 1.0035(2) 0.0537(7) Uani 1 1 d . . .
H25A H 0.5627 0.7121 0.9618 0.081 Uiso 1 1 calc R . .
H25B H 0.5466 0.6869 1.0721 0.081 Uiso 1 1 calc R . .
H25C H 0.4769 0.7341 1.0256 0.081 Uiso 1 1 calc R . .
C26 C 0.3404(2) 0.70304(9) 0.8208(2) 0.0520(7) Uani 1 1 d . . .
H26A H 0.3946 0.7096 0.7769 0.078 Uiso 1 1 calc R . .
H26B H 0.3103 0.7324 0.8412 0.078 Uiso 1 1 calc R . .
H26C H 0.2744 0.6842 0.7746 0.078 Uiso 1 1 calc R . .
C27 C 0.33020(18) 0.56429(7) 0.87100(19) 0.0339(5) Uani 1 1 d . . .
H27A H 0.3590 0.5548 0.8079 0.051 Uiso 1 1 calc R . .
H27B H 0.2577 0.5825 0.8410 0.051 Uiso 1 1 calc R . .
H27C H 0.3139 0.5365 0.9099 0.051 Uiso 1 1 calc R . .
C28 C 0.53737(18) 0.56705(8) 1.00477(19) 0.0339(5) Uani 1 1 d . . .
H28A H 0.5659 0.5560 0.9427 0.051 Uiso 1 1 calc R . .
H28B H 0.5233 0.5403 1.0484 0.051 Uiso 1 1 calc R . .
H28C H 0.5966 0.5875 1.0553 0.051 Uiso 1 1 calc R . .


_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 N1 1.6924(15) . ?
Si1 C3 1.888(2) . ?
Si1 C2 1.892(2) . ?
Si1 C1 1.896(2) . ?
Si1 Na1 3.2532(9) . ?
Si2 N1 1.6938(15) . ?
Si2 C4 1.883(2) . ?
Si2 C6 1.889(2) . ?
Si2 C5 1.893(2) . ?
Si2 Na2 3.2489(9) . ?
Si3 N2 1.6940(15) . ?
Si3 C7 1.884(2) . ?
Si3 C8 1.8866(19) . ?
Si3 C9 1.889(2) . ?
Si3 Na1 3.2025(9) . ?
Si4 N2 1.6914(15) . ?
Si4 C11 1.883(2) . ?
Si4 C10 1.888(2) . ?
Si4 C12 1.894(2) . ?
Si4 Na2 3.2693(8) . ?
Na1 O1 2.4280(15) . ?
Na1 N2 2.4371(16) . ?
Na1 N1 2.4531(16) . ?
Na1 Na2 3.1278(10) . ?
Na2 O2 2.4079(15) . ?
Na2 N1 2.4284(16) . ?
Na2 N2 2.4491(16) . ?
O1 C13 1.462(2) . ?
O1 C16 1.468(2) . ?
O2 C21 1.462(2) . ?
O2 C24 1.469(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.509(4) . ?
C13 C14 1.521(3) . ?
C13 C17 1.533(4) . ?
C14 C15 1.515(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.536(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C20 1.519(3) . ?
C16 C19 1.520(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.501(3) . ?
C21 C25 1.517(3) . ?
C21 C22 1.549(3) . ?
C22 C23 1.500(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C28 1.515(3) . ?
C24 C27 1.521(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 Si1 C3 114.75(10) . . ?
N1 Si1 C2 114.61(9) . . ?
C3 Si1 C2 105.18(11) . . ?
N1 Si1 C1 109.10(9) . . ?
C3 Si1 C1 105.47(11) . . ?
C2 Si1 C1 107.09(10) . . ?
N1 Si1 Na1 47.57(5) . . ?
C3 Si1 Na1 139.81(8) . . ?
C2 Si1 Na1 115.01(8) . . ?
C1 Si1 Na1 63.70(7) . . ?
N1 Si2 C4 114.33(9) . . ?
N1 Si2 C6 109.15(8) . . ?
C4 Si2 C6 105.96(10) . . ?
N1 Si2 C5 116.16(9) . . ?
C4 Si2 C5 104.65(10) . . ?
C6 Si2 C5 105.80(9) . . ?
N1 Si2 Na2 46.85(5) . . ?
C4 Si2 Na2 138.16(8) . . ?
C6 Si2 Na2 63.95(6) . . ?
C5 Si2 Na2 117.18(7) . . ?
N2 Si3 C7 114.33(8) . . ?
N2 Si3 C8 110.16(8) . . ?
C7 Si3 C8 105.27(9) . . ?
N2 Si3 C9 116.58(9) . . ?
C7 Si3 C9 104.34(9) . . ?
C8 Si3 C9 105.17(9) . . ?
N2 Si3 Na1 48.53(5) . . ?
C7 Si3 Na1 132.25(7) . . ?
C8 Si3 Na1 62.03(6) . . ?
C9 Si3 Na1 123.31(7) . . ?
N2 Si4 C11 115.13(9) . . ?
N2 Si4 C10 115.58(9) . . ?
C11 Si4 C10 104.44(10) . . ?
N2 Si4 C12 109.99(8) . . ?
C11 Si4 C12 104.79(10) . . ?
C10 Si4 C12 105.98(9) . . ?
N2 Si4 Na2 46.94(5) . . ?
C11 Si4 Na2 137.74(8) . . ?
C10 Si4 Na2 117.82(7) . . ?
C12 Si4 Na2 64.50(7) . . ?
O1 Na1 N2 126.09(6) . . ?
O1 Na1 N1 133.75(6) . . ?
N2 Na1 N1 100.12(6) . . ?
O1 Na1 Na2 176.45(5) . . ?
N2 Na1 Na2 50.37(4) . . ?
N1 Na1 Na2 49.81(4) . . ?
O1 Na1 Si3 108.81(4) . . ?
N2 Na1 Si3 31.39(4) . . ?
N1 Na1 Si3 110.59(4) . . ?
Na2 Na1 Si3 68.24(2) . . ?
O1 Na1 Si1 114.36(4) . . ?
N2 Na1 Si1 114.77(4) . . ?
N1 Na1 Si1 30.61(4) . . ?
Na2 Na1 Si1 68.75(2) . . ?
Si3 Na1 Si1 136.68(3) . . ?
O2 Na2 N1 128.03(6) . . ?
O2 Na2 N2 131.30(6) . . ?
N1 Na2 N2 100.47(6) . . ?
O2 Na2 Na1 177.80(5) . . ?
N1 Na2 Na1 50.50(4) . . ?
N2 Na2 Na1 50.03(4) . . ?
O2 Na2 Si2 108.63(4) . . ?
N1 Na2 Si2 30.59(4) . . ?
N2 Na2 Si2 112.61(4) . . ?
Na1 Na2 Si2 69.30(2) . . ?
O2 Na2 Si4 112.84(4) . . ?
N1 Na2 Si4 115.52(4) . . ?
N2 Na2 Si4 30.30(4) . . ?
Na1 Na2 Si4 69.16(2) . . ?
Si2 Na2 Si4 138.29(3) . . ?
C13 O1 C16 110.62(15) . . ?
C13 O1 Na1 125.23(12) . . ?
C16 O1 Na1 124.15(11) . . ?
C21 O2 C24 110.82(14) . . ?
C21 O2 Na2 125.40(12) . . ?
C24 O2 Na2 123.37(10) . . ?
Si1 N1 Si2 123.62(9) . . ?
Si1 N1 Na2 120.95(8) . . ?
Si2 N1 Na2 102.56(7) . . ?
Si1 N1 Na1 101.83(7) . . ?
Si2 N1 Na1 120.92(8) . . ?
Na2 N1 Na1 79.69(5) . . ?
Si4 N2 Si3 126.50(9) . . ?
Si4 N2 Na1 122.22(8) . . ?
Si3 N2 Na1 100.09(7) . . ?
Si4 N2 Na2 102.76(7) . . ?
Si3 N2 Na2 116.83(7) . . ?
Na1 N2 Na2 79.60(5) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C18 107.4(2) . . ?
O1 C13 C14 103.93(17) . . ?
C18 C13 C14 112.9(2) . . ?
O1 C13 C17 108.76(18) . . ?
C18 C13 C17 111.9(2) . . ?
C14 C13 C17 111.5(2) . . ?
C15 C14 C13 102.71(19) . . ?
C15 C14 H14A 111.2 . . ?
C13 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C14 C15 C16 103.70(18) . . ?
C14 C15 H15A 111.0 . . ?
C16 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
C16 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
O1 C16 C20 107.97(16) . . ?
O1 C16 C19 107.82(16) . . ?
C20 C16 C19 111.10(18) . . ?
O1 C16 C15 104.48(16) . . ?
C20 C16 C15 113.21(19) . . ?
C19 C16 C15 111.83(18) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 C26 107.92(18) . . ?
O2 C21 C25 108.82(17) . . ?
C26 C21 C25 111.7(2) . . ?
O2 C21 C22 103.62(16) . . ?
C26 C21 C22 112.6(2) . . ?
C25 C21 C22 111.8(2) . . ?
C23 C22 C21 103.63(18) . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C22 C23 C24 103.25(18) . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
C24 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
O2 C24 C28 106.93(15) . . ?
O2 C24 C27 108.58(15) . . ?
C28 C24 C27 111.62(17) . . ?
O2 C24 C23 104.81(16) . . ?
C28 C24 C23 112.81(18) . . ?
C27 C24 C23 111.65(18) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_FO6489
_database_code_depnum_ccdc_archive 'CCDC 1838060'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H68 K2 N2 O2 Si4'
_chemical_formula_sum            'C28 H68 K2 N2 O2 Si4'
_chemical_formula_weight         655.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   9.9637(2)
_cell_length_b                   13.0225(3)
_cell_length_c                   15.9770(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.604(1)
_cell_angle_gamma                90
_cell_volume                     2037.65(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14731
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      27.44

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7104
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14731
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.44
_reflns_number_total             4640
_reflns_number_gt                4188
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0248P)²+0.9552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4640
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.46257(3) 0.51305(2) 0.613742(18) 0.02480(8) Uani 1 1 d . . .
Si1 Si 0.76272(4) 0.38110(3) 0.56855(2) 0.02167(9) Uani 1 1 d . . .
Si2 Si 0.49242(4) 0.26335(3) 0.51462(2) 0.02217(9) Uani 1 1 d . . .
O1 O 0.41842(9) 0.45552(8) 0.76969(6) 0.0242(2) Uani 1 1 d . . .
N1 N 0.59378(11) 0.36569(8) 0.53947(7) 0.0217(2) Uani 1 1 d . . .
C1 C 0.80486(15) 0.49502(11) 0.64218(10) 0.0307(3) Uani 1 1 d . . .
H1A H 0.7833 0.4789 0.6968 0.046 Uiso 1 1 calc R . .
H1B H 0.7523 0.5534 0.6185 0.046 Uiso 1 1 calc R . .
H1C H 0.9004 0.5106 0.6485 0.046 Uiso 1 1 calc R . .
C2 C 0.84906(15) 0.41001(12) 0.47473(10) 0.0322(3) Uani 1 1 d . . .
H2A H 0.8173 0.3626 0.4294 0.048 Uiso 1 1 calc R . .
H2B H 0.9462 0.4032 0.4920 0.048 Uiso 1 1 calc R . .
H2C H 0.8274 0.4788 0.4553 0.048 Uiso 1 1 calc R . .
C3 C 0.86230(16) 0.27001(12) 0.62436(11) 0.0360(4) Uani 1 1 d . . .
H3A H 0.8253 0.2515 0.6737 0.054 Uiso 1 1 calc R . .
H3B H 0.9563 0.2895 0.6415 0.054 Uiso 1 1 calc R . .
H3C H 0.8561 0.2124 0.5863 0.054 Uiso 1 1 calc R . .
C4 C 0.46253(16) 0.23278(13) 0.39680(10) 0.0354(3) Uani 1 1 d . . .
H4A H 0.5484 0.2319 0.3776 0.053 Uiso 1 1 calc R . .
H4B H 0.4044 0.2842 0.3660 0.053 Uiso 1 1 calc R . .
H4C H 0.4196 0.1668 0.3871 0.053 Uiso 1 1 calc R . .
C5 C 0.54995(16) 0.13839(11) 0.56968(11) 0.0334(3) Uani 1 1 d . . .
H5A H 0.6312 0.1149 0.5513 0.050 Uiso 1 1 calc R . .
H5B H 0.4792 0.0879 0.5555 0.050 Uiso 1 1 calc R . .
H5C H 0.5688 0.1488 0.6302 0.050 Uiso 1 1 calc R . .
C6 C 0.31690(14) 0.28778(11) 0.54018(10) 0.0291(3) Uani 1 1 d . . .
H6A H 0.3248 0.3002 0.6001 0.044 Uiso 1 1 calc R . .
H6B H 0.2600 0.2289 0.5244 0.044 Uiso 1 1 calc R . .
H6C H 0.2770 0.3467 0.5090 0.044 Uiso 1 1 calc R . .
C7 C 0.51129(14) 0.39517(10) 0.83226(8) 0.0247(3) Uani 1 1 d . . .
C8 C 0.42595(16) 0.36772(13) 0.89950(9) 0.0361(4) Uani 1 1 d . . .
H8A H 0.3753 0.3046 0.8849 0.043 Uiso 1 1 calc R . .
H8B H 0.4831 0.3602 0.9553 0.043 Uiso 1 1 calc R . .
C9 C 0.33057(16) 0.45886(14) 0.89720(9) 0.0372(4) Uani 1 1 d . . .
H9A H 0.3752 0.5155 0.9307 0.045 Uiso 1 1 calc R . .
H9B H 0.2486 0.4403 0.9184 0.045 Uiso 1 1 calc R . .
C10 C 0.29748(14) 0.48636(12) 0.80263(9) 0.0282(3) Uani 1 1 d . . .
C11 C 0.63313(15) 0.46271(12) 0.86879(9) 0.0307(3) Uani 1 1 d . . .
H11A H 0.6025 0.5201 0.8980 0.046 Uiso 1 1 calc R . .
H11B H 0.6757 0.4872 0.8234 0.046 Uiso 1 1 calc R . .
H11C H 0.6978 0.4234 0.9080 0.046 Uiso 1 1 calc R . .
C12 C 0.55607(18) 0.30243(12) 0.78670(11) 0.0380(4) Uani 1 1 d . . .
H12A H 0.4774 0.2627 0.7624 0.057 Uiso 1 1 calc R . .
H12B H 0.6168 0.2610 0.8266 0.057 Uiso 1 1 calc R . .
H12C H 0.6023 0.3250 0.7423 0.057 Uiso 1 1 calc R . .
C13 C 0.17723(16) 0.42484(15) 0.75493(10) 0.0415(4) Uani 1 1 d . . .
H13A H 0.1926 0.3530 0.7664 0.062 Uiso 1 1 calc R . .
H13B H 0.1683 0.4369 0.6949 0.062 Uiso 1 1 calc R . .
H13C H 0.0950 0.4458 0.7734 0.062 Uiso 1 1 calc R . .
C14 C 0.2772(2) 0.60059(14) 0.78749(11) 0.0448(4) Uani 1 1 d . . .
H14A H 0.2591 0.6140 0.7274 0.067 Uiso 1 1 calc R . .
H14B H 0.3583 0.6366 0.8135 0.067 Uiso 1 1 calc R . .
H14C H 0.2014 0.6236 0.8120 0.067 Uiso 1 1 calc R . .


_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
K1 O1 2.7140(9) . ?
K1 N1 2.7150(11) . ?
K1 N1 2.8801(11) 3_666 ?
K1 Si1 3.6077(5) 3_666 ?
K1 Si1 3.6350(5) . ?
K1 Si2 3.6366(5) 3_666 ?
K1 Si2 3.6528(5) . ?
K1 K1 3.8574(6) 3_666 ?
Si1 N1 1.6738(11) . ?
Si1 C3 1.8833(15) . ?
Si1 C1 1.8919(15) . ?
Si1 C2 1.8982(15) . ?
Si1 K1 3.6077(5) 3_666 ?
Si2 N1 1.6751(12) . ?
Si2 C5 1.8881(15) . ?
Si2 C4 1.8933(15) . ?
Si2 C6 1.8945(14) . ?
Si2 K1 3.6365(5) 3_666 ?
O1 C10 1.4573(16) . ?
O1 C7 1.4605(15) . ?
N1 K1 2.8801(11) 3_666 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C12 1.519(2) . ?
C7 C11 1.5255(19) . ?
C7 C8 1.530(2) . ?
C8 C9 1.517(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.5286(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.515(2) . ?
C10 C13 1.524(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 N1 112.25(3) . . ?
O1 K1 N1 153.18(3) . 3_666 ?
N1 K1 N1 92.88(3) . 3_666 ?
O1 K1 Si1 131.66(2) . 3_666 ?
N1 K1 Si1 101.26(2) . 3_666 ?
N1 K1 Si1 27.04(2) 3_666 3_666 ?
O1 K1 Si1 109.28(2) . . ?
N1 K1 Si1 25.72(2) . . ?
N1 K1 Si1 97.42(2) 3_666 . ?
Si1 K1 Si1 115.639(10) 3_666 . ?
O1 K1 Si2 142.79(2) . 3_666 ?
N1 K1 Si2 101.55(3) . 3_666 ?
N1 K1 Si2 26.70(2) 3_666 3_666 ?
Si1 K1 Si2 50.338(9) 3_666 3_666 ?
Si1 K1 Si2 94.308(11) . 3_666 ?
O1 K1 Si2 101.08(2) . . ?
N1 K1 Si2 25.46(2) . . ?
N1 K1 Si2 97.95(2) 3_666 . ?
Si1 K1 Si2 94.494(11) 3_666 . ?
Si1 K1 Si2 50.018(9) . . ?
Si2 K1 Si2 116.100(10) 3_666 . ?
O1 K1 K1 158.87(3) . 3_666 ?
N1 K1 K1 48.22(2) . 3_666 ?
N1 K1 K1 44.66(2) 3_666 3_666 ?
Si1 K1 K1 58.162(9) 3_666 3_666 ?
Si1 K1 K1 57.476(9) . 3_666 ?
Si2 K1 K1 58.255(9) 3_666 3_666 ?
Si2 K1 K1 57.845(9) . 3_666 ?
N1 Si1 C3 117.04(7) . . ?
N1 Si1 C1 111.31(6) . . ?
C3 Si1 C1 105.70(7) . . ?
N1 Si1 C2 112.54(6) . . ?
C3 Si1 C2 104.50(7) . . ?
C1 Si1 C2 104.75(7) . . ?
N1 Si1 K1 51.48(4) . 3_666 ?
C3 Si1 K1 150.58(5) . 3_666 ?
C1 Si1 K1 103.67(5) . 3_666 ?
C2 Si1 K1 65.91(5) . 3_666 ?
N1 Si1 K1 44.74(4) . . ?
C3 Si1 K1 130.55(6) . . ?
C1 Si1 K1 66.57(5) . . ?
C2 Si1 K1 124.90(5) . . ?
K1 Si1 K1 64.361(10) 3_666 . ?
N1 Si2 C5 117.21(6) . . ?
N1 Si2 C4 112.37(7) . . ?
C5 Si2 C4 105.11(7) . . ?
N1 Si2 C6 110.83(6) . . ?
C5 Si2 C6 104.92(7) . . ?
C4 Si2 C6 105.49(7) . . ?
N1 Si2 K1 50.59(4) . 3_666 ?
C5 Si2 K1 153.44(5) . 3_666 ?
C4 Si2 K1 67.72(5) . 3_666 ?
C6 Si2 K1 101.63(5) . 3_666 ?
N1 Si2 K1 44.17(4) . . ?
C5 Si2 K1 127.39(5) . . ?
C4 Si2 K1 127.43(6) . . ?
C6 Si2 K1 66.74(5) . . ?
K1 Si2 K1 63.900(10) 3_666 . ?
C10 O1 C7 111.28(10) . . ?
C10 O1 K1 122.68(7) . . ?
C7 O1 K1 125.99(7) . . ?
Si1 N1 Si2 133.85(7) . . ?
Si1 N1 K1 109.54(5) . . ?
Si2 N1 K1 110.37(5) . . ?
Si1 N1 K1 101.48(5) . 3_666 ?
Si2 N1 K1 102.71(5) . 3_666 ?
K1 N1 K1 87.12(3) . 3_666 ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C12 107.74(11) . . ?
O1 C7 C11 108.12(11) . . ?
C12 C7 C11 111.01(12) . . ?
O1 C7 C8 104.02(11) . . ?
C12 C7 C8 113.64(13) . . ?
C11 C7 C8 111.85(12) . . ?
C9 C8 C7 103.11(12) . . ?
C9 C8 H8A 111.1 . . ?
C7 C8 H8A 111.1 . . ?
C9 C8 H8B 111.1 . . ?
C7 C8 H8B 111.1 . . ?
H8A C8 H8B 109.1 . . ?
C8 C9 C10 103.15(12) . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
C10 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
O1 C10 C14 107.93(12) . . ?
O1 C10 C13 107.51(12) . . ?
C14 C10 C13 111.53(14) . . ?
O1 C10 C9 104.49(11) . . ?
C14 C10 C9 112.71(13) . . ?
C13 C10 C9 112.20(13) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.040
####################################################################### 
# 
# 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_FO6536
_database_code_depnum_ccdc_archive 'CCDC 1838062'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H68 Cs2 N2 O2 Si4'
_chemical_formula_sum            'C28 H68 Cs2 N2 O2 Si4'
_chemical_formula_weight         843.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   12.4061(4)
_cell_length_b                   12.8719(4)
_cell_length_c                   14.4174(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.177(2)
_cell_angle_gamma                90
_cell_volume                     2146.84(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    21521
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21521
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4894
_reflns_number_gt                4545
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0085P)²+1.9590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4894
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0484
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.631031(10) 0.385521(9) 0.507403(9) 0.02004(4) Uani 1 1 d . . .
Si1 Si 0.31718(5) 0.30594(4) 0.49454(4) 0.02055(12) Uani 1 1 d . . .
Si2 Si 0.31932(5) 0.39543(4) 0.30131(4) 0.01856(11) Uani 1 1 d . . .
O1 O 0.74657(13) 0.21457(12) 0.42352(13) 0.0330(4) Uani 1 1 d . A .
N1 N 0.37171(14) 0.37574(12) 0.42420(12) 0.0197(3) Uani 1 1 d . . .
C1 C 0.4329(2) 0.24115(17) 0.60209(17) 0.0307(5) Uani 1 1 d . . .
H1A H 0.4832 0.2942 0.6451 0.046 Uiso 1 1 calc R . .
H1B H 0.4790 0.1952 0.5767 0.046 Uiso 1 1 calc R . .
H1C H 0.3968 0.2003 0.6404 0.046 Uiso 1 1 calc R . .
C2 C 0.2335(2) 0.38761(17) 0.55509(19) 0.0325(5) Uani 1 1 d . . .
H2A H 0.2865 0.4352 0.6032 0.049 Uiso 1 1 calc R . .
H2B H 0.1966 0.3421 0.5893 0.049 Uiso 1 1 calc R . .
H2C H 0.1741 0.4277 0.5040 0.049 Uiso 1 1 calc R . .
C3 C 0.2158(2) 0.19748(17) 0.42862(18) 0.0322(5) Uani 1 1 d . . .
H3A H 0.2557 0.1499 0.3986 0.048 Uiso 1 1 calc R . .
H3B H 0.1479 0.2268 0.3765 0.048 Uiso 1 1 calc R . .
H3C H 0.1914 0.1595 0.4766 0.048 Uiso 1 1 calc R . .
C4 C 0.4277(2) 0.46911(18) 0.26160(16) 0.0304(5) Uani 1 1 d . . .
H4A H 0.4945 0.4245 0.2696 0.046 Uiso 1 1 calc R . .
H4B H 0.4532 0.5313 0.3030 0.046 Uiso 1 1 calc R . .
H4C H 0.3914 0.4896 0.1917 0.046 Uiso 1 1 calc R . .
C5 C 0.28481(19) 0.27596(16) 0.22030(16) 0.0260(4) Uani 1 1 d . . .
H5A H 0.2166 0.2415 0.2252 0.039 Uiso 1 1 calc R . .
H5B H 0.3508 0.2282 0.2425 0.039 Uiso 1 1 calc R . .
H5C H 0.2691 0.2960 0.1511 0.039 Uiso 1 1 calc R . .
C6 C 0.17971(19) 0.47159(17) 0.25469(17) 0.0314(5) Uani 1 1 d . . .
H6A H 0.1205 0.4348 0.2721 0.047 Uiso 1 1 calc R . .
H6B H 0.1539 0.4789 0.1823 0.047 Uiso 1 1 calc R . .
H6C H 0.1923 0.5406 0.2855 0.047 Uiso 1 1 calc R . .
C7 C 0.8636(2) 0.21986(19) 0.42260(19) 0.0356(6) Uani 1 1 d . . .
C11 C 0.9534(9) 0.1989(16) 0.5330(7) 0.055(3) Uani 0.63(3) 1 d P A 1
H11A H 1.0325 0.2023 0.5334 0.083 Uiso 0.63(3) 1 calc PR A 1
H11B H 0.9393 0.1299 0.5550 0.083 Uiso 0.63(3) 1 calc PR A 1
H11C H 0.9433 0.2517 0.5781 0.083 Uiso 0.63(3) 1 calc PR A 1
C12 C 0.8884(13) 0.3234(9) 0.3872(16) 0.063(3) Uani 0.63(3) 1 d P A 1
H12A H 0.9676 0.3240 0.3876 0.095 Uiso 0.63(3) 1 calc PR A 1
H12B H 0.8800 0.3781 0.4313 0.095 Uiso 0.63(3) 1 calc PR A 1
H12C H 0.8340 0.3359 0.3194 0.095 Uiso 0.63(3) 1 calc PR A 1
C11A C 0.9314(16) 0.2432(19) 0.5191(15) 0.049(4) Uani 0.37(3) 1 d P A 2
H11D H 1.0124 0.2482 0.5249 0.074 Uiso 0.37(3) 1 calc PR A 2
H11E H 0.9235 0.1884 0.5634 0.074 Uiso 0.37(3) 1 calc PR A 2
H11F H 0.9067 0.3097 0.5380 0.074 Uiso 0.37(3) 1 calc PR A 2
C12A C 0.851(2) 0.3166(17) 0.3501(18) 0.058(4) Uani 0.37(3) 1 d P A 2
H12D H 0.8020 0.2970 0.2822 0.088 Uiso 0.37(3) 1 calc PR A 2
H12E H 0.9273 0.3374 0.3514 0.088 Uiso 0.37(3) 1 calc PR A 2
H12F H 0.8150 0.3748 0.3722 0.088 Uiso 0.37(3) 1 calc PR A 2
C8 C 0.8737(2) 0.1274(2) 0.3621(2) 0.0438(7) Uani 1 1 d . A .
H8A H 0.9530 0.0985 0.3875 0.053 Uiso 1 1 calc R . .
H8B H 0.8527 0.1460 0.2911 0.053 Uiso 1 1 calc R . .
C9 C 0.7880(2) 0.0514(2) 0.3761(3) 0.0579(9) Uani 1 1 d . . .
H9A H 0.8230 0.0120 0.4388 0.070 Uiso 1 1 calc R A .
H9B H 0.7607 0.0018 0.3199 0.070 Uiso 1 1 calc R . .
C10 C 0.6893(2) 0.11926(18) 0.37971(18) 0.0306(5) Uani 1 1 d . A .
C13 C 0.6037(3) 0.1428(4) 0.2769(2) 0.0774(12) Uani 1 1 d . . .
H13A H 0.5467 0.1932 0.2816 0.116 Uiso 1 1 calc R A .
H13B H 0.5642 0.0787 0.2462 0.116 Uiso 1 1 calc R . .
H13C H 0.6446 0.1718 0.2360 0.116 Uiso 1 1 calc R . .
C14 C 0.6277(3) 0.0769(2) 0.4451(2) 0.0488(7) Uani 1 1 d . . .
H14A H 0.6837 0.0662 0.5126 0.073 Uiso 1 1 calc R A .
H14B H 0.5910 0.0106 0.4180 0.073 Uiso 1 1 calc R . .
H14C H 0.5686 0.1265 0.4469 0.073 Uiso 1 1 calc R . .


_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 N1 3.0028(16) . ?
Cs1 O1 3.1003(15) . ?
Cs1 N1 3.2313(16) 3_666 ?
Cs1 Si2 3.8350(5) 3_666 ?
Cs1 Si2 3.9367(6) . ?
Cs1 Si1 3.9652(6) . ?
Cs1 Si1 4.0248(6) 3_666 ?
Cs1 Cs1 4.3359(2) 3_666 ?
Si1 N1 1.6701(17) . ?
Si1 C1 1.885(2) . ?
Si1 C3 1.889(2) . ?
Si1 C2 1.897(2) . ?
Si1 Cs1 4.0249(6) 3_666 ?
Si2 N1 1.6714(18) . ?
Si2 C5 1.884(2) . ?
Si2 C6 1.890(2) . ?
Si2 C4 1.895(2) . ?
Si2 Cs1 3.8350(5) 3_666 ?
O1 C10 1.444(3) . ?
O1 C7 1.459(3) . ?
N1 Cs1 3.2313(16) 3_666 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C11A 1.374(19) . ?
C7 C12 1.499(12) . ?
C7 C8 1.507(3) . ?
C7 C12A 1.60(2) . ?
C7 C11 1.602(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C8 C9 1.510(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.520(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C13 1.510(4) . ?
C10 C14 1.513(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 Cs1 O1 113.20(4) . . ?
N1 Cs1 N1 91.94(4) . 3_666 ?
O1 Cs1 N1 148.36(4) . 3_666 ?
N1 Cs1 Si2 100.88(3) . 3_666 ?
O1 Cs1 Si2 145.64(3) . 3_666 ?
N1 Cs1 Si2 25.58(3) 3_666 3_666 ?
N1 Cs1 Si2 23.26(3) . . ?
O1 Cs1 Si2 101.25(3) . . ?
N1 Cs1 Si2 94.80(3) 3_666 . ?
Si2 Cs1 Si2 112.193(9) 3_666 . ?
N1 Cs1 Si1 22.81(3) . . ?
O1 Cs1 Si1 112.52(3) . . ?
N1 Cs1 Si1 98.14(3) 3_666 . ?
Si2 Cs1 Si1 97.094(12) 3_666 . ?
Si2 Cs1 Si1 44.992(12) . . ?
N1 Cs1 Si1 100.91(3) . 3_666 ?
O1 Cs1 Si1 126.88(3) . 3_666 ?
N1 Cs1 Si1 23.51(3) 3_666 3_666 ?
Si2 Cs1 Si1 45.166(12) 3_666 3_666 ?
Si2 Cs1 Si1 94.504(11) . 3_666 ?
Si1 Cs1 Si1 114.275(9) . 3_666 ?
N1 Cs1 Cs1 48.14(3) . 3_666 ?
O1 Cs1 Cs1 155.14(3) . 3_666 ?
N1 Cs1 Cs1 43.80(3) 3_666 3_666 ?
Si2 Cs1 Cs1 57.212(9) 3_666 3_666 ?
Si2 Cs1 Cs1 54.981(8) . 3_666 ?
Si1 Cs1 Cs1 57.800(8) . 3_666 ?
Si1 Cs1 Cs1 56.474(8) 3_666 3_666 ?
N1 Si1 C1 112.47(9) . . ?
N1 Si1 C3 115.72(10) . . ?
C1 Si1 C3 104.93(11) . . ?
N1 Si1 C2 112.97(9) . . ?
C1 Si1 C2 104.33(11) . . ?
C3 Si1 C2 105.40(11) . . ?
N1 Si1 Cs1 44.20(6) . . ?
C1 Si1 Cs1 68.44(7) . . ?
C3 Si1 Cs1 132.70(8) . . ?
C2 Si1 Cs1 121.78(7) . . ?
N1 Si1 Cs1 50.52(6) . 3_666 ?
C1 Si1 Cs1 111.48(7) . 3_666 ?
C3 Si1 Cs1 143.56(8) . 3_666 ?
C2 Si1 Cs1 64.64(7) . 3_666 ?
Cs1 Si1 Cs1 65.725(9) . 3_666 ?
N1 Si2 C5 116.59(9) . . ?
N1 Si2 C6 114.28(10) . . ?
C5 Si2 C6 103.24(10) . . ?
N1 Si2 C4 110.46(9) . . ?
C5 Si2 C4 104.37(10) . . ?
C6 Si2 C4 106.98(11) . . ?
N1 Si2 Cs1 56.59(6) . 3_666 ?
C5 Si2 Cs1 170.83(7) . 3_666 ?
C6 Si2 Cs1 76.28(7) . 3_666 ?
C4 Si2 Cs1 84.39(7) . 3_666 ?
N1 Si2 Cs1 45.19(6) . . ?
C5 Si2 Cs1 112.50(7) . . ?
C6 Si2 Cs1 144.04(7) . . ?
C4 Si2 Cs1 68.50(7) . . ?
Cs1 Si2 Cs1 67.807(9) 3_666 . ?
C10 O1 C7 111.70(16) . . ?
C10 O1 Cs1 123.37(12) . . ?
C7 O1 Cs1 124.93(12) . . ?
Si1 N1 Si2 129.61(10) . . ?
Si1 N1 Cs1 112.99(8) . . ?
Si2 N1 Cs1 111.56(8) . . ?
Si1 N1 Cs1 105.97(7) . 3_666 ?
Si2 N1 Cs1 97.84(7) . 3_666 ?
Cs1 N1 Cs1 88.06(4) . 3_666 ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11A C7 O1 104.3(7) . . ?
C11A C7 C12 91.4(8) . . ?
O1 C7 C12 111.9(5) . . ?
C11A C7 C8 127.6(10) . . ?
O1 C7 C8 105.00(18) . . ?
C12 C7 C8 115.8(7) . . ?
C11A C7 C12A 111.9(9) . . ?
O1 C7 C12A 100.2(8) . . ?
C12 C7 C12A 21.1(7) . . ?
C8 C7 C12A 104.3(8) . . ?
C11A C7 C11 23.0(7) . . ?
O1 C7 C11 108.7(4) . . ?
C12 C7 C11 109.5(6) . . ?
C8 C7 C11 105.6(7) . . ?
C12A C7 C11 130.7(7) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C11A H11D 109.5 . . ?
C7 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C7 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C7 C12A H12D 109.5 . . ?
C7 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C7 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C7 C8 C9 103.0(2) . . ?
C7 C8 H8A 111.2 . . ?
C9 C8 H8A 111.2 . . ?
C7 C8 H8B 111.2 . . ?
C9 C8 H8B 111.2 . . ?
H8A C8 H8B 109.1 . . ?
C8 C9 C10 104.3(2) . . ?
C8 C9 H9A 110.9 . . ?
C10 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
C10 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
O1 C10 C13 108.6(2) . . ?
O1 C10 C14 108.25(19) . . ?
C13 C10 C14 110.4(2) . . ?
O1 C10 C9 103.19(18) . . ?
C13 C10 C9 111.8(3) . . ?
C14 C10 C9 114.1(2) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_FO6563
_database_code_depnum_ccdc_archive 'CCDC 1838063'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H52 N2 O2 Rb2 Si4'
_chemical_formula_sum            'C20 H52 N2 O2 Rb2 Si4'
_chemical_formula_weight         635.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   11.1879(2)
_cell_length_b                   12.3031(2)
_cell_length_c                   12.5560(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.229(1)
_cell_angle_gamma                90
_cell_volume                     1667.59(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    12950
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      27.37

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    3.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12950
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         27.37
_reflns_number_total             3761
_reflns_number_gt                3386
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0129P)²+1.5434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3761
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.483816(16) 0.558099(15) 0.349951(14) 0.02193(6) Uani 1 1 d . . .
Si1 Si 0.38949(5) 0.26891(4) 0.39089(4) 0.02167(11) Uani 1 1 d . . .
Si2 Si 0.21300(5) 0.43085(4) 0.44815(4) 0.02086(11) Uani 1 1 d . . .
O1 O 0.59873(15) 0.55192(13) 0.17369(13) 0.0373(4) Uani 1 1 d . . .
N1 N 0.34856(14) 0.39097(13) 0.42817(13) 0.0221(3) Uani 1 1 d . . .
C1 C 0.4810(2) 0.27751(18) 0.28458(17) 0.0321(5) Uani 1 1 d . . .
H1A H 0.5608 0.3127 0.3172 0.048 Uiso 1 1 calc R . .
H1B H 0.4345 0.3201 0.2213 0.048 Uiso 1 1 calc R . .
H1C H 0.4951 0.2041 0.2601 0.048 Uiso 1 1 calc R . .
C2 C 0.4914(2) 0.19042(17) 0.51001(17) 0.0305(4) Uani 1 1 d . . .
H2A H 0.5710 0.2279 0.5365 0.046 Uiso 1 1 calc R . .
H2B H 0.5055 0.1171 0.4853 0.046 Uiso 1 1 calc R . .
H2C H 0.4506 0.1856 0.5700 0.046 Uiso 1 1 calc R . .
C3 C 0.25547(19) 0.17597(18) 0.32465(18) 0.0322(5) Uani 1 1 d . . .
H3A H 0.2072 0.2082 0.2553 0.048 Uiso 1 1 calc R . .
H3B H 0.2023 0.1665 0.3748 0.048 Uiso 1 1 calc R . .
H3C H 0.2876 0.1051 0.3096 0.048 Uiso 1 1 calc R . .
C4 C 0.1716(2) 0.35703(19) 0.56557(17) 0.0323(5) Uani 1 1 d . . .
H4A H 0.1678 0.2787 0.5509 0.048 Uiso 1 1 calc R . .
H4B H 0.0907 0.3823 0.5721 0.048 Uiso 1 1 calc R . .
H4C H 0.2346 0.3718 0.6346 0.048 Uiso 1 1 calc R . .
C5 C 0.07269(19) 0.41677(19) 0.32662(17) 0.0318(5) Uani 1 1 d . . .
H5A H 0.0546 0.3396 0.3112 0.048 Uiso 1 1 calc R . .
H5B H 0.0892 0.4515 0.2617 0.048 Uiso 1 1 calc R . .
H5C H 0.0014 0.4519 0.3438 0.048 Uiso 1 1 calc R . .
C6 C 0.21840(19) 0.58027(17) 0.48436(18) 0.0303(4) Uani 1 1 d . . .
H6A H 0.2235 0.6234 0.4201 0.045 Uiso 1 1 calc R . .
H6B H 0.2913 0.5948 0.5457 0.045 Uiso 1 1 calc R . .
H6C H 0.1433 0.6001 0.5060 0.045 Uiso 1 1 calc R . .
C7 C 0.6866(2) 0.46999(19) 0.1640(2) 0.0412(6) Uani 1 1 d . . .
H7A H 0.6432 0.4037 0.1291 0.049 Uiso 1 1 calc R . .
H7B H 0.7400 0.4505 0.2377 0.049 Uiso 1 1 calc R . .
C8 C 0.7627(3) 0.5174(2) 0.0937(3) 0.0552(7) Uani 1 1 d . . .
H8A H 0.8389 0.5517 0.1397 0.066 Uiso 1 1 calc R . .
H8B H 0.7859 0.4610 0.0465 0.066 Uiso 1 1 calc R . .
C9 C 0.6790(3) 0.5997(3) 0.0260(2) 0.0555(8) Uani 1 1 d . . .
H9A H 0.6226 0.5661 -0.0399 0.067 Uiso 1 1 calc R . .
H9B H 0.7267 0.6584 0.0021 0.067 Uiso 1 1 calc R . .
C10 C 0.6086(3) 0.6419(2) 0.1042(2) 0.0489(6) Uani 1 1 d . . .
H10A H 0.6538 0.7029 0.1487 0.059 Uiso 1 1 calc R . .
H10B H 0.5255 0.6677 0.0632 0.059 Uiso 1 1 calc R . .


_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 2.8375(15) . ?
Rb1 N1 2.8746(16) . ?
Rb1 N1 2.9876(16) 3_666 ?
Rb1 Si2 3.6651(5) 3_666 ?
Rb1 Si1 3.7845(6) . ?
Rb1 Si1 3.8346(5) 3_666 ?
Rb1 Si2 3.8877(5) . ?
Rb1 Rb1 3.9568(3) 3_666 ?
Si1 N1 1.6723(17) . ?
Si1 C1 1.886(2) . ?
Si1 C2 1.890(2) . ?
Si1 C3 1.895(2) . ?
Si1 Rb1 3.8346(5) 3_666 ?
Si2 N1 1.6744(16) . ?
Si2 C5 1.888(2) . ?
Si2 C4 1.890(2) . ?
Si2 C6 1.891(2) . ?
Si2 Rb1 3.6651(5) 3_666 ?
O1 C10 1.432(3) . ?
O1 C7 1.435(3) . ?
N1 Rb1 2.9877(16) 3_666 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.496(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.485(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.504(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rb1 N1 129.37(5) . . ?
O1 Rb1 N1 115.52(5) . 3_666 ?
N1 Rb1 N1 95.12(4) . 3_666 ?
O1 Rb1 Si2 90.79(4) . 3_666 ?
N1 Rb1 Si2 105.36(3) . 3_666 ?
N1 Rb1 Si2 26.75(3) 3_666 3_666 ?
O1 Rb1 Si1 106.28(3) . . ?
N1 Rb1 Si1 24.56(3) . . ?
N1 Rb1 Si1 101.52(3) 3_666 . ?
Si2 Rb1 Si1 100.450(12) 3_666 . ?
O1 Rb1 Si1 122.31(4) . 3_666 ?
N1 Rb1 Si1 102.56(3) . 3_666 ?
N1 Rb1 Si1 24.60(3) 3_666 3_666 ?
Si2 Rb1 Si1 47.454(12) 3_666 3_666 ?
Si1 Rb1 Si1 117.430(9) . 3_666 ?
O1 Rb1 Si2 141.92(4) . . ?
N1 Rb1 Si2 23.00(3) . . ?
N1 Rb1 Si2 98.01(3) 3_666 . ?
Si2 Rb1 Si2 116.895(9) 3_666 . ?
Si1 Rb1 Si2 46.365(11) . . ?
Si1 Rb1 Si2 95.713(11) 3_666 . ?
O1 Rb1 Rb1 141.83(3) . 3_666 ?
N1 Rb1 Rb1 48.77(3) . 3_666 ?
N1 Rb1 Rb1 46.35(3) 3_666 3_666 ?
Si2 Rb1 Rb1 61.195(9) 3_666 3_666 ?
Si1 Rb1 Rb1 59.336(9) . 3_666 ?
Si1 Rb1 Rb1 58.094(9) 3_666 3_666 ?
Si2 Rb1 Rb1 55.700(9) . 3_666 ?
N1 Si1 C1 112.77(9) . . ?
N1 Si1 C2 112.95(9) . . ?
C1 Si1 C2 105.18(10) . . ?
N1 Si1 C3 114.92(9) . . ?
C1 Si1 C3 103.71(10) . . ?
C2 Si1 C3 106.39(10) . . ?
N1 Si1 Rb1 45.60(5) . . ?
C1 Si1 Rb1 68.20(7) . . ?
C2 Si1 Rb1 117.13(7) . . ?
C3 Si1 Rb1 136.41(7) . . ?
N1 Si1 Rb1 48.04(6) . 3_666 ?
C1 Si1 Rb1 114.90(7) . 3_666 ?
C2 Si1 Rb1 66.45(7) . 3_666 ?
C3 Si1 Rb1 141.33(7) . 3_666 ?
Rb1 Si1 Rb1 62.570(9) . 3_666 ?
N1 Si2 C5 116.46(9) . . ?
N1 Si2 C4 113.17(9) . . ?
C5 Si2 C4 105.32(10) . . ?
N1 Si2 C6 110.36(9) . . ?
C5 Si2 C6 104.52(10) . . ?
C4 Si2 C6 106.17(10) . . ?
N1 Si2 Rb1 53.44(6) . 3_666 ?
C5 Si2 Rb1 169.87(7) . 3_666 ?
C4 Si2 Rb1 81.40(7) . 3_666 ?
C6 Si2 Rb1 80.35(7) . 3_666 ?
N1 Si2 Rb1 42.14(6) . . ?
C5 Si2 Rb1 109.41(7) . . ?
C4 Si2 Rb1 144.31(7) . . ?
C6 Si2 Rb1 72.92(7) . . ?
Rb1 Si2 Rb1 63.105(9) 3_666 . ?
C10 O1 C7 109.11(17) . . ?
C10 O1 Rb1 125.29(14) . . ?
C7 O1 Rb1 123.07(13) . . ?
Si1 N1 Si2 129.08(10) . . ?
Si1 N1 Rb1 109.83(7) . . ?
Si2 N1 Rb1 114.86(8) . . ?
Si1 N1 Rb1 107.36(7) . 3_666 ?
Si2 N1 Rb1 99.80(7) . 3_666 ?
Rb1 N1 Rb1 84.88(4) . 3_666 ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C8 106.54(19) . . ?
O1 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
O1 C7 H7B 110.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C9 C8 C7 103.5(2) . . ?
C9 C8 H8A 111.1 . . ?
C7 C8 H8A 111.1 . . ?
C9 C8 H8B 111.1 . . ?
C7 C8 H8B 111.1 . . ?
H8A C8 H8B 109.0 . . ?
C8 C9 C10 102.7(2) . . ?
C8 C9 H9A 111.2 . . ?
C10 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
C10 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
O1 C10 C9 105.6(2) . . ?
O1 C10 H10A 110.6 . . ?
C9 C10 H10A 110.6 . . ?
O1 C10 H10B 110.6 . . ?
C9 C10 H10B 110.6 . . ?
H10A C10 H10B 108.8 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.37
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_FO6549
_database_code_depnum_ccdc_archive 'CCDC 1838061'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H68 N2 O2 Rb2 Si4'
_chemical_formula_sum            'C28 H68 N2 O2 Rb2 Si4'
_chemical_formula_weight         748.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.2966(2)
_cell_length_b                   12.6481(2)
_cell_length_c                   21.0977(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4081.83(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    31138
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31138
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         27.47
_reflns_number_total             9354
_reflns_number_gt                7979
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+5.7968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.372(6)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9354
_refine_ls_number_parameters     364
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.32092(2) 0.36358(3) 0.439701(16) 0.02029(8) Uani 1 1 d . . .
Rb2 Rb 0.43155(2) 0.14385(3) 0.556647(16) 0.02047(8) Uani 1 1 d . . .
Si1 Si 0.44464(7) 0.44641(9) 0.59065(5) 0.0193(2) Uani 1 1 d . . .
Si2 Si 0.56604(7) 0.35738(8) 0.49222(5) 0.0179(2) Uani 1 1 d . . .
Si3 Si 0.18926(7) 0.14352(8) 0.51092(5) 0.0186(2) Uani 1 1 d . . .
Si4 Si 0.30771(7) 0.06033(9) 0.40819(5) 0.0188(2) Uani 1 1 d . . .
O1 O 0.3207(2) 0.5292(2) 0.34154(15) 0.0236(7) Uani 1 1 d . . .
O2 O 0.4172(2) -0.0047(2) 0.66068(17) 0.0255(8) Uani 1 1 d . . .
N1 N 0.4677(2) 0.3794(2) 0.52396(15) 0.0187(7) Uani 1 1 d . . .
N2 N 0.2853(2) 0.1297(2) 0.47389(15) 0.0192(7) Uani 1 1 d . . .
C1 C 0.4378(3) 0.3560(3) 0.6619(2) 0.0277(10) Uani 1 1 d . . .
H1A H 0.4916 0.3143 0.6651 0.042 Uiso 1 1 calc R . .
H1B H 0.3877 0.3083 0.6571 0.042 Uiso 1 1 calc R . .
H1C H 0.4305 0.3984 0.7004 0.042 Uiso 1 1 calc R . .
C2 C 0.3344(4) 0.5140(4) 0.5873(3) 0.0286(12) Uani 1 1 d . . .
H2A H 0.3322 0.5609 0.5504 0.043 Uiso 1 1 calc R . .
H2B H 0.3257 0.5556 0.6260 0.043 Uiso 1 1 calc R . .
H2C H 0.2883 0.4606 0.5839 0.043 Uiso 1 1 calc R . .
C3 C 0.5233(3) 0.5541(3) 0.6134(2) 0.0306(10) Uani 1 1 d . . .
H3A H 0.5226 0.6096 0.5810 0.046 Uiso 1 1 calc R . .
H3B H 0.5824 0.5246 0.6168 0.046 Uiso 1 1 calc R . .
H3C H 0.5059 0.5842 0.6543 0.046 Uiso 1 1 calc R . .
C4 C 0.6335(3) 0.4772(3) 0.4701(2) 0.0215(9) Uani 1 1 d . . .
H4A H 0.5987 0.5241 0.4430 0.032 Uiso 1 1 calc R . .
H4B H 0.6859 0.4545 0.4472 0.032 Uiso 1 1 calc R . .
H4C H 0.6506 0.5151 0.5087 0.032 Uiso 1 1 calc R . .
C5 C 0.6436(3) 0.2805(3) 0.5455(2) 0.0306(10) Uani 1 1 d . . .
H5A H 0.6159 0.2140 0.5583 0.046 Uiso 1 1 calc R . .
H5B H 0.6571 0.3227 0.5832 0.046 Uiso 1 1 calc R . .
H5C H 0.6977 0.2652 0.5223 0.046 Uiso 1 1 calc R . .
C6 C 0.5535(3) 0.2791(3) 0.4166(2) 0.0299(10) Uani 1 1 d . . .
H6A H 0.5256 0.3233 0.3843 0.045 Uiso 1 1 calc R . .
H6B H 0.5171 0.2167 0.4247 0.045 Uiso 1 1 calc R . .
H6C H 0.6112 0.2565 0.4017 0.045 Uiso 1 1 calc R . .
C7 C 0.2055(3) 0.2148(4) 0.5888(2) 0.0334(10) Uani 1 1 d . . .
H7A H 0.2391 0.1698 0.6178 0.050 Uiso 1 1 calc R . .
H7B H 0.1485 0.2308 0.6076 0.050 Uiso 1 1 calc R . .
H7C H 0.2375 0.2809 0.5814 0.050 Uiso 1 1 calc R . .
C8 C 0.1059(3) 0.2203(3) 0.4642(2) 0.0300(10) Uani 1 1 d . . .
H8A H 0.0913 0.1815 0.4254 0.045 Uiso 1 1 calc R . .
H8B H 0.1299 0.2896 0.4531 0.045 Uiso 1 1 calc R . .
H8C H 0.0530 0.2296 0.4898 0.045 Uiso 1 1 calc R . .
C9 C 0.1297(3) 0.0183(3) 0.5323(2) 0.0252(10) Uani 1 1 d . . .
H9A H 0.1087 -0.0162 0.4936 0.038 Uiso 1 1 calc R . .
H9B H 0.0799 0.0352 0.5597 0.038 Uiso 1 1 calc R . .
H9C H 0.1695 -0.0295 0.5548 0.038 Uiso 1 1 calc R . .
C10 C 0.3104(3) 0.1472(3) 0.3350(2) 0.0251(9) Uani 1 1 d . . .
H10A H 0.2551 0.1860 0.3315 0.038 Uiso 1 1 calc R . .
H10B H 0.3184 0.1030 0.2973 0.038 Uiso 1 1 calc R . .
H10C H 0.3589 0.1975 0.3384 0.038 Uiso 1 1 calc R . .
C11 C 0.2303(3) -0.0500(3) 0.3888(2) 0.0286(10) Uani 1 1 d . . .
H11A H 0.2295 -0.1010 0.4237 0.043 Uiso 1 1 calc R . .
H11B H 0.2495 -0.0854 0.3499 0.043 Uiso 1 1 calc R . .
H11C H 0.1714 -0.0212 0.3826 0.043 Uiso 1 1 calc R . .
C12 C 0.4182(4) -0.0052(3) 0.4115(3) 0.0272(12) Uani 1 1 d . . .
H12A H 0.4212 -0.0512 0.4488 0.041 Uiso 1 1 calc R . .
H12B H 0.4638 0.0489 0.4142 0.041 Uiso 1 1 calc R . .
H12C H 0.4269 -0.0476 0.3731 0.041 Uiso 1 1 calc R . .
C13 C 0.3790(3) 0.6194(3) 0.3473(2) 0.0247(9) Uani 1 1 d . . .
C14 C 0.3545(3) 0.6903(3) 0.2923(2) 0.0338(11) Uani 1 1 d . . .
H14A H 0.4055 0.7320 0.2776 0.041 Uiso 1 1 calc R . .
H14B H 0.3068 0.7394 0.3042 0.041 Uiso 1 1 calc R . .
C15 C 0.3246(3) 0.6131(4) 0.2416(2) 0.0328(12) Uani 1 1 d . . .
H15A H 0.3750 0.5837 0.2181 0.039 Uiso 1 1 calc R . .
H15B H 0.2843 0.6476 0.2113 0.039 Uiso 1 1 calc R . .
C16 C 0.2780(3) 0.5275(4) 0.2793(2) 0.0259(10) Uani 1 1 d . . .
C17 C 0.4725(3) 0.5787(4) 0.3407(3) 0.0498(14) Uani 1 1 d . . .
H17A H 0.4841 0.5260 0.3738 0.075 Uiso 1 1 calc R . .
H17B H 0.5135 0.6377 0.3453 0.075 Uiso 1 1 calc R . .
H17C H 0.4801 0.5461 0.2990 0.075 Uiso 1 1 calc R . .
C18 C 0.3638(4) 0.6695(4) 0.4114(2) 0.0489(14) Uani 1 1 d . . .
H18A H 0.3015 0.6855 0.4164 0.073 Uiso 1 1 calc R . .
H18B H 0.3977 0.7350 0.4145 0.073 Uiso 1 1 calc R . .
H18C H 0.3822 0.6205 0.4448 0.073 Uiso 1 1 calc R . .
C19 C 0.2880(4) 0.4190(4) 0.2513(2) 0.0418(13) Uani 1 1 d . . .
H19A H 0.3501 0.4005 0.2494 0.063 Uiso 1 1 calc R . .
H19B H 0.2633 0.4182 0.2085 0.063 Uiso 1 1 calc R . .
H19C H 0.2570 0.3676 0.2778 0.063 Uiso 1 1 calc R . .
C20 C 0.1820(3) 0.5549(5) 0.2893(3) 0.0457(14) Uani 1 1 d . . .
H20A H 0.1555 0.5033 0.3181 0.069 Uiso 1 1 calc R . .
H20B H 0.1514 0.5532 0.2485 0.069 Uiso 1 1 calc R . .
H20C H 0.1773 0.6258 0.3077 0.069 Uiso 1 1 calc R . .
C21 C 0.4625(3) 0.0053(3) 0.7214(2) 0.0224(11) Uani 1 1 d . . .
C22 C 0.4549(3) -0.1054(4) 0.7519(2) 0.0271(10) Uani 1 1 d . . .
H22A H 0.5105 -0.1263 0.7724 0.032 Uiso 1 1 calc R . .
H22B H 0.4076 -0.1070 0.7840 0.032 Uiso 1 1 calc R . .
C23 C 0.4337(3) -0.1776(3) 0.6964(2) 0.0310(10) Uani 1 1 d . . .
H23A H 0.4017 -0.2413 0.7106 0.037 Uiso 1 1 calc R . .
H23B H 0.4875 -0.1996 0.6739 0.037 Uiso 1 1 calc R . .
C24 C 0.3764(3) -0.1080(3) 0.6544(2) 0.0249(9) Uani 1 1 d . . .
C25 C 0.4177(3) 0.0914(4) 0.7597(2) 0.0306(11) Uani 1 1 d . . .
H25A H 0.4225 0.1590 0.7373 0.046 Uiso 1 1 calc R . .
H25B H 0.4458 0.0973 0.8013 0.046 Uiso 1 1 calc R . .
H25C H 0.3558 0.0734 0.7653 0.046 Uiso 1 1 calc R . .
C26 C 0.5572(3) 0.0337(4) 0.7066(2) 0.0287(10) Uani 1 1 d . . .
H26A H 0.5589 0.0989 0.6816 0.043 Uiso 1 1 calc R . .
H26B H 0.5843 -0.0238 0.6825 0.043 Uiso 1 1 calc R . .
H26C H 0.5893 0.0442 0.7463 0.043 Uiso 1 1 calc R . .
C27 C 0.3795(3) -0.1380(4) 0.5847(2) 0.0368(11) Uani 1 1 d . . .
H27A H 0.3448 -0.0874 0.5601 0.055 Uiso 1 1 calc R . .
H27B H 0.3554 -0.2092 0.5791 0.055 Uiso 1 1 calc R . .
H27C H 0.4402 -0.1366 0.5699 0.055 Uiso 1 1 calc R . .
C28 C 0.2819(3) -0.1024(4) 0.6771(2) 0.0369(11) Uani 1 1 d . . .
H28A H 0.2512 -0.0460 0.6543 0.055 Uiso 1 1 calc R . .
H28B H 0.2808 -0.0875 0.7227 0.055 Uiso 1 1 calc R . .
H28C H 0.2529 -0.1701 0.6689 0.055 Uiso 1 1 calc R . .


_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 N1 2.871(3) . ?
Rb1 O1 2.945(3) . ?
Rb1 N2 3.093(3) . ?
Rb1 Si3 3.7497(11) . ?
Rb1 Si1 3.8499(12) . ?
Rb1 Si4 3.8980(11) . ?
Rb1 Si2 3.9106(11) . ?
Rb2 N2 2.844(3) . ?
Rb2 O2 2.897(3) . ?
Rb2 N1 3.107(3) . ?
Rb2 Si2 3.6569(11) . ?
Rb2 Si4 3.8099(12) . ?
Rb2 Si3 3.8298(11) . ?
Rb2 Si1 3.8986(11) . ?
Si1 N1 1.680(3) . ?
Si1 C3 1.880(4) . ?
Si1 C2 1.891(5) . ?
Si1 C1 1.892(4) . ?
Si2 N1 1.669(3) . ?
Si2 C6 1.887(4) . ?
Si2 C4 1.892(4) . ?
Si2 C5 1.901(4) . ?
Si3 N2 1.673(3) . ?
Si3 C8 1.881(4) . ?
Si3 C9 1.883(4) . ?
Si3 C7 1.891(4) . ?
Si4 N2 1.676(3) . ?
Si4 C11 1.876(4) . ?
Si4 C12 1.883(5) . ?
Si4 C10 1.896(4) . ?
O1 C13 1.454(5) . ?
O1 C16 1.465(6) . ?
O2 C24 1.454(5) . ?
O2 C21 1.462(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.512(6) . ?
C13 C14 1.514(6) . ?
C13 C17 1.526(6) . ?
C14 C15 1.518(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.521(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C19 1.502(6) . ?
C16 C20 1.525(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.520(6) . ?
C21 C26 1.525(6) . ?
C21 C22 1.546(6) . ?
C22 C23 1.520(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C27 1.521(6) . ?
C24 C28 1.524(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 112.76(9) . . ?
N1 Rb1 N2 93.44(9) . . ?
O1 Rb1 N2 147.54(9) . . ?
N1 Rb1 Si3 102.93(7) . . ?
O1 Rb1 Si3 143.98(6) . . ?
N2 Rb1 Si3 26.11(6) . . ?
N1 Rb1 Si1 23.71(7) . . ?
O1 Rb1 Si1 112.88(6) . . ?
N2 Rb1 Si1 98.86(6) . . ?
Si3 Rb1 Si1 97.73(2) . . ?
N1 Rb1 Si4 102.40(7) . . ?
O1 Rb1 Si4 125.43(7) . . ?
N2 Rb1 Si4 24.44(6) . . ?
Si3 Rb1 Si4 46.38(2) . . ?
Si1 Rb1 Si4 115.74(3) . . ?
N1 Rb1 Si2 22.48(7) . . ?
O1 Rb1 Si2 102.40(6) . . ?
N2 Rb1 Si2 94.80(6) . . ?
Si3 Rb1 Si2 112.74(2) . . ?
Si1 Rb1 Si2 45.55(2) . . ?
Si4 Rb1 Si2 94.49(2) . . ?
N1 Rb1 Rb2 49.39(6) . . ?
O1 Rb1 Rb2 155.41(6) . . ?
N2 Rb1 Rb2 44.05(6) . . ?
Si3 Rb1 Rb2 58.354(18) . . ?
Si1 Rb1 Rb2 58.780(18) . . ?
Si4 Rb1 Rb2 56.967(18) . . ?
Si2 Rb1 Rb2 54.395(16) . . ?
N2 Rb2 O2 111.38(9) . . ?
N2 Rb2 N1 93.69(9) . . ?
O2 Rb2 N1 143.43(9) . . ?
N2 Rb2 Si2 105.13(7) . . ?
O2 Rb2 Si2 143.42(7) . . ?
N1 Rb2 Si2 27.04(6) . . ?
N2 Rb2 Si4 24.01(7) . . ?
O2 Rb2 Si4 113.91(7) . . ?
N1 Rb2 Si4 99.90(6) . . ?
Si2 Rb2 Si4 100.31(2) . . ?
N2 Rb2 Si3 23.63(7) . . ?
O2 Rb2 Si3 96.70(7) . . ?
N1 Rb2 Si3 96.75(6) . . ?
Si2 Rb2 Si3 116.85(3) . . ?
Si4 Rb2 Si3 46.48(2) . . ?
N2 Rb2 Si1 102.43(7) . . ?
O2 Rb2 Si1 120.06(7) . . ?
N1 Rb2 Si1 24.59(6) . . ?
Si2 Rb2 Si1 46.73(2) . . ?
Si4 Rb2 Si1 116.68(3) . . ?
Si3 Rb2 Si1 95.57(2) . . ?
N2 Rb2 Rb1 49.14(6) . . ?
O2 Rb2 Rb1 150.17(7) . . ?
N1 Rb2 Rb1 44.55(6) . . ?
Si2 Rb2 Rb1 60.393(18) . . ?
Si4 Rb2 Rb1 59.064(18) . . ?
Si3 Rb2 Rb1 56.460(17) . . ?
Si1 Rb2 Rb1 57.618(18) . . ?
N1 Si1 C3 116.42(19) . . ?
N1 Si1 C2 112.6(2) . . ?
C3 Si1 C2 104.6(2) . . ?
N1 Si1 C1 111.83(18) . . ?
C3 Si1 C1 105.7(2) . . ?
C2 Si1 C1 104.7(2) . . ?
C3 Si1 Rb1 136.32(15) . . ?
C2 Si1 Rb1 69.77(18) . . ?
C1 Si1 Rb1 117.74(14) . . ?
N1 Si1 Rb2 50.32(11) . . ?
C3 Si1 Rb2 142.29(15) . . ?
C2 Si1 Rb2 113.02(16) . . ?
C1 Si1 Rb2 63.24(14) . . ?
N1 Si2 C6 109.56(18) . . ?
N1 Si2 C4 117.15(18) . . ?
C6 Si2 C4 105.5(2) . . ?
N1 Si2 C5 114.21(18) . . ?
C6 Si2 C5 107.1(2) . . ?
C4 Si2 C5 102.44(19) . . ?
N1 Si2 Rb2 57.81(11) . . ?
C6 Si2 Rb2 82.49(14) . . ?
C4 Si2 Rb2 171.91(15) . . ?
C5 Si2 Rb2 75.74(13) . . ?
C6 Si2 Rb1 70.94(13) . . ?
C4 Si2 Rb1 115.89(14) . . ?
C5 Si2 Rb1 140.88(14) . . ?
Rb2 Si2 Rb1 65.212(19) . . ?
N2 Si3 C8 113.86(18) . . ?
N2 Si3 C9 116.67(19) . . ?
C8 Si3 C9 103.4(2) . . ?
N2 Si3 C7 109.89(18) . . ?
C8 Si3 C7 107.4(2) . . ?
C9 Si3 C7 104.9(2) . . ?
N2 Si3 Rb1 54.47(11) . . ?
C8 Si3 Rb1 76.78(13) . . ?
C9 Si3 Rb1 168.73(16) . . ?
C7 Si3 Rb1 85.61(14) . . ?
C8 Si3 Rb2 141.94(14) . . ?
C9 Si3 Rb2 114.13(15) . . ?
C7 Si3 Rb2 69.71(14) . . ?
Rb1 Si3 Rb2 65.187(19) . . ?
N2 Si4 C11 116.15(18) . . ?
N2 Si4 C12 112.6(2) . . ?
C11 Si4 C12 104.3(2) . . ?
N2 Si4 C10 112.00(17) . . ?
C11 Si4 C10 105.5(2) . . ?
C12 Si4 C10 105.4(2) . . ?
C11 Si4 Rb2 134.42(14) . . ?
C12 Si4 Rb2 69.26(18) . . ?
C10 Si4 Rb2 119.89(14) . . ?
N2 Si4 Rb1 49.79(11) . . ?
C11 Si4 Rb1 143.32(15) . . ?
C12 Si4 Rb1 112.37(14) . . ?
C10 Si4 Rb1 64.37(13) . . ?
Rb2 Si4 Rb1 63.969(18) . . ?
C13 O1 C16 111.0(3) . . ?
C13 O1 Rb1 119.9(2) . . ?
C16 O1 Rb1 128.3(3) . . ?
C24 O2 C21 111.1(3) . . ?
C24 O2 Rb2 123.1(3) . . ?
C21 O2 Rb2 124.9(2) . . ?
Si2 N1 Si1 127.6(2) . . ?
Si2 N1 Rb1 116.39(15) . . ?
Si1 N1 Rb1 112.89(15) . . ?
Si2 N1 Rb2 95.14(13) . . ?
Si1 N1 Rb2 105.09(14) . . ?
Rb1 N1 Rb2 86.06(8) . . ?
Si3 N2 Si4 128.4(2) . . ?
Si3 N2 Rb2 113.42(15) . . ?
Si4 N2 Rb2 112.32(15) . . ?
Si3 N2 Rb1 99.41(14) . . ?
Si4 N2 Rb1 105.76(14) . . ?
Rb2 N2 Rb1 86.80(8) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C18 108.0(4) . . ?
O1 C13 C14 104.4(3) . . ?
C18 C13 C14 113.5(4) . . ?
O1 C13 C17 107.7(4) . . ?
C18 C13 C17 111.5(4) . . ?
C14 C13 C17 111.3(4) . . ?
C13 C14 C15 103.4(4) . . ?
C13 C14 H14A 111.1 . . ?
C15 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C15 C14 H14B 111.1 . . ?
H14A C14 H14B 109.0 . . ?
C14 C15 C16 103.3(4) . . ?
C14 C15 H15A 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C16 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
O1 C16 C19 108.7(4) . . ?
O1 C16 C15 104.5(4) . . ?
C19 C16 C15 113.4(4) . . ?
O1 C16 C20 107.6(4) . . ?
C19 C16 C20 111.0(4) . . ?
C15 C16 C20 111.2(4) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 C25 108.3(4) . . ?
O2 C21 C26 107.0(4) . . ?
C25 C21 C26 111.7(4) . . ?
O2 C21 C22 104.5(3) . . ?
C25 C21 C22 113.1(4) . . ?
C26 C21 C22 111.7(4) . . ?
C23 C22 C21 103.8(4) . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C22 C23 C24 102.9(3) . . ?
C22 C23 H23A 111.2 . . ?
C24 C23 H23A 111.2 . . ?
C22 C23 H23B 111.2 . . ?
C24 C23 H23B 111.2 . . ?
H23A C23 H23B 109.1 . . ?
O2 C24 C27 107.4(3) . . ?
O2 C24 C28 109.7(4) . . ?
C27 C24 C28 110.1(4) . . ?
O2 C24 C23 102.7(3) . . ?
C27 C24 C23 113.6(4) . . ?
C28 C24 C23 112.9(4) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.076
