# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_FO6538
_database_code_depnum_ccdc_archive 'CCDC 1907118'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H31 Li N2 O Si2'
_chemical_formula_sum            'C11 H31 Li N2 O Si2'
_chemical_formula_weight         270.50

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'
Li Li -0.0003 0.0001 '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'

_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                   9.2104(2)
_cell_length_b                   12.9407(4)
_cell_length_c                   16.0186(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.408(2)
_cell_angle_gamma                90
_cell_volume                     1871.52(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    15714
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      25.68

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6145
_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            15714
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.68
_reflns_number_total             3540
_reflns_number_gt                3122
_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)+(0.0894P)²+2.0898P] 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         3540
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1836
_refine_ls_wR_factor_gt          0.1765
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_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
Li1 Li 0.4020(7) 0.2813(4) 0.3190(4) 0.0538(13) Uani 1 1 d . A .
Si1 Si 0.39710(9) 0.27300(6) 0.12801(5) 0.0394(2) Uani 1 1 d . A .
Si2 Si 0.62098(8) 0.40115(6) 0.24891(4) 0.0376(2) Uani 1 1 d . A .
O1 O 0.3956(4) 0.14718(19) 0.37292(17) 0.0826(9) Uani 1 1 d . . .
N1 N 0.4686(3) 0.32852(18) 0.22141(14) 0.0393(5) Uani 1 1 d . . .
N2 N 0.2718(2) 0.32939(16) 0.40112(15) 0.0385(5) Uani 1 1 d . . .
C1 C 0.2019(4) 0.2286(3) 0.1266(3) 0.0627(10) Uani 1 1 d . . .
H1A H 0.2012 0.1820 0.1747 0.094 Uiso 1 1 calc R A .
H1B H 0.1639 0.1920 0.0731 0.094 Uiso 1 1 calc R . .
H1C H 0.1391 0.2886 0.1311 0.094 Uiso 1 1 calc R . .
C2 C 0.4986(3) 0.1532(2) 0.10514(19) 0.0451(7) Uani 1 1 d . . .
H2A H 0.4903 0.1000 0.1475 0.068 Uiso 1 1 calc R A .
H2B H 0.6033 0.1697 0.1079 0.068 Uiso 1 1 calc R . .
H2C H 0.4551 0.1275 0.0481 0.068 Uiso 1 1 calc R . .
C3 C 0.3916(5) 0.3597(3) 0.0325(2) 0.0657(10) Uani 1 1 d . . .
H3A H 0.3246 0.4178 0.0354 0.098 Uiso 1 1 calc R A .
H3B H 0.3560 0.3202 -0.0197 0.098 Uiso 1 1 calc R . .
H3C H 0.4913 0.3860 0.0323 0.098 Uiso 1 1 calc R . .
C4 C 0.7785(4) 0.3637(3) 0.1963(2) 0.0639(9) Uani 1 1 d . . .
H4A H 0.7502 0.3759 0.1348 0.096 Uiso 1 1 calc R A .
H4B H 0.8015 0.2903 0.2067 0.096 Uiso 1 1 calc R . .
H4C H 0.8659 0.4053 0.2198 0.096 Uiso 1 1 calc R . .
C5 C 0.5910(5) 0.5427(3) 0.2253(3) 0.0690(10) Uani 1 1 d . . .
H5A H 0.5516 0.5522 0.1643 0.104 Uiso 1 1 calc R A .
H5B H 0.6855 0.5795 0.2412 0.104 Uiso 1 1 calc R . .
H5C H 0.5204 0.5703 0.2580 0.104 Uiso 1 1 calc R . .
C6 C 0.6926(4) 0.3921(3) 0.36662(19) 0.0570(8) Uani 1 1 d . . .
H6A H 0.6149 0.4137 0.3968 0.086 Uiso 1 1 calc R A .
H6B H 0.7789 0.4373 0.3827 0.086 Uiso 1 1 calc R . .
H6C H 0.7212 0.3206 0.3819 0.086 Uiso 1 1 calc R . .
C7 C 0.3828(18) 0.0376(8) 0.3361(8) 0.089(3) Uani 0.522(11) 1 d P A 1
H7A H 0.4461 0.0312 0.2938 0.133 Uiso 0.522(11) 1 calc PR A 1
H7B H 0.2797 0.0239 0.3088 0.133 Uiso 0.522(11) 1 calc PR A 1
H7C H 0.4145 -0.0124 0.3820 0.133 Uiso 0.522(11) 1 calc PR A 1
C7A C 0.4821(19) 0.0620(9) 0.3560(9) 0.089(3) Uani 0.478(11) 1 d P A 2
H7AA H 0.5391 0.0816 0.3129 0.133 Uiso 0.478(11) 1 calc PR A 2
H7AB H 0.4168 0.0039 0.3349 0.133 Uiso 0.478(11) 1 calc PR A 2
H7AC H 0.5500 0.0416 0.4085 0.133 Uiso 0.478(11) 1 calc PR A 2
C8 C 0.2996(5) 0.1454(3) 0.4322(2) 0.0726(11) Uani 1 1 d . A .
H8A H 0.3365 0.0955 0.4784 0.087 Uiso 1 1 calc R . .
H8B H 0.1989 0.1240 0.4035 0.087 Uiso 1 1 calc R . .
C9 C 0.2953(5) 0.2513(3) 0.4682(2) 0.0657(10) Uani 1 1 d . A .
H9A H 0.2145 0.2553 0.5006 0.079 Uiso 1 1 calc R . .
H9B H 0.3899 0.2653 0.5081 0.079 Uiso 1 1 calc R . .
C10 C 0.1187(5) 0.3236(4) 0.3549(3) 0.0911(14) Uani 1 1 d . A .
H10A H 0.0516 0.3337 0.3946 0.137 Uiso 1 1 calc R . .
H10B H 0.1006 0.2557 0.3278 0.137 Uiso 1 1 calc R . .
H10C H 0.1011 0.3776 0.3111 0.137 Uiso 1 1 calc R . .
C11 C 0.2941(6) 0.4315(3) 0.4383(4) 0.0947(16) Uani 1 1 d . A .
H11A H 0.2186 0.4451 0.4723 0.142 Uiso 1 1 calc R . .
H11B H 0.2861 0.4832 0.3929 0.142 Uiso 1 1 calc R . .
H11C H 0.3927 0.4355 0.4749 0.142 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
Li1 N1 1.891(5) . ?
Li1 O1 1.945(6) . ?
Li1 N2 2.044(5) . ?
Li1 C9 2.784(6) . ?
Li1 Si2 2.938(5) . ?
Li1 Si1 3.054(5) . ?
Si1 N1 1.673(2) . ?
Si1 C1 1.883(3) . ?
Si1 C2 1.884(3) . ?
Si1 C3 1.889(3) . ?
Si2 N1 1.674(2) . ?
Si2 C6 1.874(3) . ?
Si2 C5 1.880(3) . ?
Si2 C4 1.880(3) . ?
O1 C7A 1.417(11) . ?
O1 C8 1.420(4) . ?
O1 C7 1.532(11) . ?
N2 C11 1.448(4) . ?
N2 C10 1.459(5) . ?
N2 C9 1.460(4) . ?
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 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8 C9 1.489(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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 Li1 O1 134.3(3) . . ?
N1 Li1 N2 139.6(3) . . ?
O1 Li1 N2 85.0(2) . . ?
N1 Li1 C9 169.2(3) . . ?
O1 Li1 C9 56.47(16) . . ?
N2 Li1 C9 30.59(12) . . ?
N1 Li1 Si2 32.16(12) . . ?
O1 Li1 Si2 136.4(3) . . ?
N2 Li1 Si2 128.3(2) . . ?
C9 Li1 Si2 141.9(2) . . ?
N1 Li1 Si1 29.00(12) . . ?
O1 Li1 Si1 114.7(2) . . ?
N2 Li1 Si1 139.6(3) . . ?
C9 Li1 Si1 156.5(3) . . ?
Si2 Li1 Si1 60.69(10) . . ?
N1 Si1 C1 110.37(14) . . ?
N1 Si1 C2 113.86(13) . . ?
C1 Si1 C2 104.82(14) . . ?
N1 Si1 C3 114.32(14) . . ?
C1 Si1 C3 107.4(2) . . ?
C2 Si1 C3 105.43(15) . . ?
N1 Si1 Li1 33.22(13) . . ?
C1 Si1 Li1 81.24(17) . . ?
C2 Si1 Li1 108.33(14) . . ?
C3 Si1 Li1 141.55(15) . . ?
N1 Si2 C6 109.84(13) . . ?
N1 Si2 C5 114.34(15) . . ?
C6 Si2 C5 105.76(17) . . ?
N1 Si2 C4 114.73(14) . . ?
C6 Si2 C4 106.62(17) . . ?
C5 Si2 C4 104.88(19) . . ?
N1 Si2 Li1 36.97(14) . . ?
C6 Si2 Li1 73.37(16) . . ?
C5 Si2 Li1 120.44(18) . . ?
C4 Si2 Li1 133.19(16) . . ?
C7A O1 C8 124.3(5) . . ?
C7A O1 C7 37.7(6) . . ?
C8 O1 C7 103.5(5) . . ?
C7A O1 Li1 122.8(5) . . ?
C8 O1 Li1 112.9(2) . . ?
C7 O1 Li1 131.5(5) . . ?
Si1 N1 Si2 129.62(14) . . ?
Si1 N1 Li1 117.8(2) . . ?
Si2 N1 Li1 110.9(2) . . ?
C11 N2 C10 107.5(3) . . ?
C11 N2 C9 109.9(3) . . ?
C10 N2 C9 109.1(3) . . ?
C11 N2 Li1 119.3(3) . . ?
C10 N2 Li1 106.8(3) . . ?
C9 N2 Li1 104.0(2) . . ?
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 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C7A H7AA 109.5 . . ?
O1 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
O1 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1 C8 C9 108.1(3) . . ?
O1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 111.3(3) . . ?
N2 C9 Li1 45.43(17) . . ?
C8 C9 Li1 75.9(2) . . ?
N2 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
Li1 C9 H9A 150.7 . . ?
N2 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
Li1 C9 H9B 96.5 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_FO6410
_database_code_depnum_ccdc_archive 'CCDC 1907120'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H44 N3 Na O2 Si2'
_chemical_formula_sum            'C16 H44 N3 Na O2 Si2'
_chemical_formula_weight         389.71

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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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                   16.133(3)
_cell_length_b                   10.266(2)
_cell_length_c                   17.076(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.86(3)
_cell_angle_gamma                90
_cell_volume                     2523.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    8384
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6891
_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            8384
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         27.46
_reflns_number_total             2865
_reflns_number_gt                2415
_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)+(0.0576P)²+4.1526P] 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         2865
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.56423(4) 0.81164(6) 0.70720(4) 0.03147(18) Uani 1 1 d . A .
Na1 Na 0.5000 0.51575(11) 0.7500 0.0295(3) Uani 1 2 d S . .
O1 O 0.52190(12) 0.3536(2) 0.65817(11) 0.0534(5) Uani 1 1 d . A .
N1 N 0.5000 0.7439(2) 0.7500 0.0280(5) Uani 1 2 d S . .
C1 C 0.63144(17) 0.6830(3) 0.68050(16) 0.0435(6) Uani 1 1 d . . .
H1A H 0.5882 0.6180 0.6411 0.065 Uiso 1 1 calc R A .
H1B H 0.6755 0.6404 0.7348 0.065 Uiso 1 1 calc R . .
H1C H 0.6655 0.7238 0.6518 0.065 Uiso 1 1 calc R . .
C2 C 0.4972(2) 0.9013(3) 0.60073(17) 0.0521(7) Uani 1 1 d . . .
H2A H 0.4620 0.9726 0.6098 0.078 Uiso 1 1 calc R A .
H2B H 0.4541 0.8411 0.5565 0.078 Uiso 1 1 calc R . .
H2C H 0.5405 0.9368 0.5804 0.078 Uiso 1 1 calc R . .
C3 C 0.6536(2) 0.9323(3) 0.78172(19) 0.0577(7) Uani 1 1 d . . .
H3A H 0.6222 1.0036 0.7959 0.087 Uiso 1 1 calc R A .
H3B H 0.6884 0.9675 0.7520 0.087 Uiso 1 1 calc R . .
H3C H 0.6965 0.8884 0.8359 0.087 Uiso 1 1 calc R . .
C5 C 0.4515(2) 0.3369(4) 0.57161(19) 0.0751(10) Uani 1 1 d . . .
H5A H 0.4576 0.2497 0.5499 0.090 Uiso 0.516(5) 1 calc PR A 1
H5B H 0.4587 0.4031 0.5330 0.090 Uiso 0.516(5) 1 calc PR A 1
H5C H 0.4144 0.2584 0.5683 0.090 Uiso 0.484(5) 1 calc PR A 2
H5D H 0.4797 0.3247 0.5312 0.090 Uiso 0.484(5) 1 calc PR A 2
N2 N 0.3557(10) 0.4753(16) 0.6078(9) 0.039(3) Uani 0.516(5) 1 d P A 1
C4 C 0.6126(17) 0.301(2) 0.675(2) 0.076(4) Uani 0.516(5) 1 d P A 1
H4A H 0.6572 0.3170 0.7361 0.114 Uiso 0.516(5) 1 calc PR A 1
H4B H 0.6342 0.3444 0.6361 0.114 Uiso 0.516(5) 1 calc PR A 1
H4C H 0.6072 0.2074 0.6631 0.114 Uiso 0.516(5) 1 calc PR A 1
C6 C 0.3614(4) 0.3490(6) 0.5677(3) 0.0552(16) Uani 0.516(5) 1 d P A 1
H6A H 0.3505 0.2762 0.5999 0.066 Uiso 0.516(5) 1 calc PR A 1
H6B H 0.3131 0.3455 0.5059 0.066 Uiso 0.516(5) 1 calc PR A 1
C7 C 0.3589(5) 0.5810(7) 0.5460(4) 0.070(2) Uani 0.516(5) 1 d P A 1
H7A H 0.4207 0.5826 0.5484 0.105 Uiso 0.516(5) 1 calc PR A 1
H7B H 0.3458 0.6659 0.5643 0.105 Uiso 0.516(5) 1 calc PR A 1
H7C H 0.3121 0.5623 0.4859 0.105 Uiso 0.516(5) 1 calc PR A 1
C8 C 0.2598(4) 0.4850(10) 0.5969(4) 0.072(2) Uani 0.516(5) 1 d P A 1
H8A H 0.2524 0.5671 0.6224 0.108 Uiso 0.516(5) 1 calc PR A 1
H8B H 0.2473 0.4117 0.6269 0.108 Uiso 0.516(5) 1 calc PR A 1
H8C H 0.2160 0.4826 0.5343 0.108 Uiso 0.516(5) 1 calc PR A 1
N2A N 0.3374(10) 0.4947(14) 0.5939(8) 0.0269(17) Uani 0.484(5) 1 d P A 2
C4A C 0.5892(18) 0.269(2) 0.679(2) 0.076(4) Uani 0.484(5) 1 d P A 2
H4AA H 0.6363 0.2845 0.7395 0.114 Uiso 0.484(5) 1 calc PR A 2
H4AB H 0.6174 0.2787 0.6392 0.114 Uiso 0.484(5) 1 calc PR A 2
H4AC H 0.5643 0.1808 0.6740 0.114 Uiso 0.484(5) 1 calc PR A 2
C6A C 0.3836(4) 0.4668(8) 0.5422(4) 0.065(2) Uani 0.484(5) 1 d P A 2
H6AA H 0.4217 0.5434 0.5440 0.078 Uiso 0.484(5) 1 calc PR A 2
H6AB H 0.3361 0.4553 0.4805 0.078 Uiso 0.484(5) 1 calc PR A 2
C7A C 0.2932(4) 0.6173(5) 0.5760(3) 0.0509(16) Uani 0.484(5) 1 d P A 2
H7AA H 0.2628 0.6303 0.6137 0.076 Uiso 0.484(5) 1 calc PR A 2
H7AB H 0.2466 0.6209 0.5143 0.076 Uiso 0.484(5) 1 calc PR A 2
H7AC H 0.3395 0.6860 0.5875 0.076 Uiso 0.484(5) 1 calc PR A 2
C8A C 0.2689(5) 0.3933(9) 0.5845(5) 0.073(2) Uani 0.484(5) 1 d P A 2
H8AA H 0.2992 0.3078 0.5969 0.109 Uiso 0.484(5) 1 calc PR A 2
H8AB H 0.2185 0.3944 0.5244 0.109 Uiso 0.484(5) 1 calc PR A 2
H8AC H 0.2436 0.4102 0.6259 0.109 Uiso 0.484(5) 1 calc PR A 2


_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 1.6662(12) . ?
Si1 C2 1.883(3) . ?
Si1 C3 1.891(3) . ?
Si1 C1 1.891(2) . ?
Si1 Na1 3.3940(13) . ?
Na1 N1 2.342(3) . ?
Na1 O1 2.4198(19) 2_656 ?
Na1 O1 2.4198(19) . ?
Na1 N2 2.526(14) 2_656 ?
Na1 N2 2.526(14) . ?
Na1 N2A 2.777(12) 2_656 ?
Na1 N2A 2.778(12) . ?
Na1 Si1 3.3940(13) 2_656 ?
O1 C4A 1.31(3) . ?
O1 C5 1.410(3) . ?
O1 C4 1.46(3) . ?
N1 Si1 1.6662(12) 2_656 ?
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 . ?
C5 C6 1.430(6) . ?
C5 C6A 1.654(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
N2 C8 1.476(17) . ?
N2 C6 1.488(17) . ?
N2 C7 1.530(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N2A C7A 1.411(14) . ?
N2A C6A 1.418(17) . ?
N2A C8A 1.473(19) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 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 C2 115.32(10) . . ?
N1 Si1 C3 114.50(10) . . ?
C2 Si1 C3 105.09(14) . . ?
N1 Si1 C1 110.61(11) . . ?
C2 Si1 C1 104.51(12) . . ?
C3 Si1 C1 105.91(13) . . ?
N1 Si1 Na1 38.83(8) . . ?
C2 Si1 Na1 123.17(9) . . ?
C3 Si1 Na1 130.97(10) . . ?
C1 Si1 Na1 71.99(8) . . ?
N1 Na1 O1 133.47(5) . 2_656 ?
N1 Na1 O1 133.47(5) . . ?
O1 Na1 O1 93.07(11) 2_656 . ?
N1 Na1 N2 99.5(4) . 2_656 ?
O1 Na1 N2 66.7(4) 2_656 2_656 ?
O1 Na1 N2 99.7(4) . 2_656 ?
N1 Na1 N2 99.5(4) . . ?
O1 Na1 N2 99.7(4) 2_656 . ?
O1 Na1 N2 66.7(4) . . ?
N2 Na1 N2 161.1(7) 2_656 . ?
N1 Na1 N2A 94.5(3) . 2_656 ?
O1 Na1 N2A 71.1(3) 2_656 2_656 ?
O1 Na1 N2A 102.5(4) . 2_656 ?
N2 Na1 N2A 5.1(6) 2_656 2_656 ?
N2 Na1 N2A 166.01(18) . 2_656 ?
N1 Na1 N2A 94.5(3) . . ?
O1 Na1 N2A 102.5(4) 2_656 . ?
O1 Na1 N2A 71.1(3) . . ?
N2 Na1 N2A 166.01(18) 2_656 . ?
N2 Na1 N2A 5.1(6) . . ?
N2A Na1 N2A 171.1(6) 2_656 . ?
N1 Na1 Si1 26.491(15) . . ?
O1 Na1 Si1 154.61(6) 2_656 . ?
O1 Na1 Si1 109.15(5) . . ?
N2 Na1 Si1 96.7(3) 2_656 . ?
N2 Na1 Si1 100.3(4) . . ?
N2A Na1 Si1 91.6(3) 2_656 . ?
N2A Na1 Si1 96.4(3) . . ?
N1 Na1 Si1 26.491(14) . 2_656 ?
O1 Na1 Si1 109.15(5) 2_656 2_656 ?
O1 Na1 Si1 154.61(5) . 2_656 ?
N2 Na1 Si1 100.3(4) 2_656 2_656 ?
N2 Na1 Si1 96.7(3) . 2_656 ?
N2A Na1 Si1 96.4(3) 2_656 2_656 ?
N2A Na1 Si1 91.6(3) . 2_656 ?
Si1 Na1 Si1 52.98(3) . 2_656 ?
C4A O1 C5 112.4(14) . . ?
C4A O1 C4 21.2(15) . . ?
C5 O1 C4 114.8(12) . . ?
C4A O1 Na1 128.8(14) . . ?
C5 O1 Na1 118.62(18) . . ?
C4 O1 Na1 123.6(11) . . ?
Si1 N1 Si1 130.63(15) . 2_656 ?
Si1 N1 Na1 114.68(8) . . ?
Si1 N1 Na1 114.68(8) 2_656 . ?
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 . . ?
O1 C5 C6 111.0(3) . . ?
O1 C5 C6A 109.2(3) . . ?
C6 C5 C6A 52.8(4) . . ?
O1 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C6A C5 H5A 141.3 . . ?
O1 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C6A C5 H5B 60.4 . . ?
H5A C5 H5B 108.0 . . ?
O1 C5 H5C 109.8 . . ?
C6 C5 H5C 59.6 . . ?
C6A C5 H5C 109.8 . . ?
H5A C5 H5C 53.3 . . ?
H5B C5 H5C 140.4 . . ?
O1 C5 H5D 109.8 . . ?
C6 C5 H5D 139.1 . . ?
C6A C5 H5D 109.8 . . ?
H5A C5 H5D 58.1 . . ?
H5B C5 H5D 52.6 . . ?
H5C C5 H5D 108.3 . . ?
C8 N2 C6 106.2(12) . . ?
C8 N2 C7 103.0(8) . . ?
C6 N2 C7 105.9(11) . . ?
C8 N2 Na1 124.6(10) . . ?
C6 N2 Na1 111.4(6) . . ?
C7 N2 Na1 104.1(9) . . ?
O1 C4 H4A 109.5 . . ?
O1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 N2 109.1(8) . . ?
C5 C6 H6A 109.9 . . ?
N2 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
N2 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7A N2A C6A 113.7(11) . . ?
C7A N2A C8A 109.0(10) . . ?
C6A N2A C8A 111.6(11) . . ?
C7A N2A Na1 107.7(7) . . ?
C6A N2A Na1 94.5(7) . . ?
C8A N2A Na1 119.8(8) . . ?
O1 C4A H4AA 109.5 . . ?
O1 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
O1 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N2A C6A C5 115.8(7) . . ?
N2A C6A H6AA 108.3 . . ?
C5 C6A H6AA 108.3 . . ?
N2A C6A H6AB 108.3 . . ?
C5 C6A H6AB 108.3 . . ?
H6AA C6A H6AB 107.4 . . ?
N2A C7A H7AA 109.5 . . ?
N2A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
N2A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N2A C8A H8AA 109.5 . . ?
N2A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
N2A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.398
_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_FO6537
_database_code_depnum_ccdc_archive 'CCDC 1907125'
_audit_update_record             
;
2019-04-26 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H62 N4 O2 Rb2 Si4'
_chemical_formula_sum            'C22 H62 N4 O2 Rb2 Si4'
_chemical_formula_weight         698.06

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0974(3)
_cell_length_b                   10.2990(3)
_cell_length_c                   10.9912(4)
_cell_angle_alpha                72.113(2)
_cell_angle_beta                 65.759(1)
_cell_angle_gamma                72.496(2)
_cell_volume                     971.55(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    12096
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_exptl_absorpt_coefficient_mu    2.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6768
_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            12096
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4388
_reflns_number_gt                3665
_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)+(0.0570P)²+1.9001P] 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         4388
_refine_ls_number_parameters     172
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Rb1 Rb 0.35971(4) 0.38850(4) 0.66183(4) 0.04198(14) Uani 1 1 d . . .
Si1 Si 0.24901(12) 0.77853(12) 0.54213(15) 0.0491(3) Uani 1 1 d . . .
Si2 Si 0.47248(13) 0.69584(13) 0.68716(14) 0.0478(3) Uani 1 1 d . . .
N1 N 0.3922(4) 0.6803(3) 0.5882(4) 0.0434(8) Uani 1 1 d . . .
C1 C 0.109(3) 0.679(3) 0.5637(19) 0.0549(16) Uani 0.469(15) 1 d P A 1
H1A H 0.0286 0.7430 0.5347 0.082 Uiso 0.469(15) 1 calc PR A 1
H1B H 0.0686 0.6331 0.6598 0.082 Uiso 0.469(15) 1 calc PR A 1
H1C H 0.1575 0.6080 0.5077 0.082 Uiso 0.469(15) 1 calc PR A 1
C2 C 0.3067(14) 0.8292(15) 0.3360(16) 0.0549(16) Uani 0.469(15) 1 d P . 1
H2A H 0.2207 0.8868 0.3118 0.082 Uiso 0.469(15) 1 calc PR A 1
H2B H 0.3404 0.7440 0.3004 0.082 Uiso 0.469(15) 1 calc PR A 1
H2C H 0.3869 0.8813 0.2961 0.082 Uiso 0.469(15) 1 calc PR A 1
C3 C 0.1477(13) 0.9418(14) 0.5909(17) 0.0549(16) Uani 0.469(15) 1 d P A 1
H3A H 0.0686 0.9808 0.5522 0.082 Uiso 0.469(15) 1 calc PR A 1
H3B H 0.2151 1.0067 0.5563 0.082 Uiso 0.469(15) 1 calc PR A 1
H3C H 0.1042 0.9268 0.6906 0.082 Uiso 0.469(15) 1 calc PR A 1
C1A C 0.100(2) 0.673(2) 0.5950(17) 0.0549(16) Uani 0.531(15) 1 d P A 2
H1AA H 0.0170 0.7326 0.5672 0.082 Uiso 0.531(15) 1 calc PR A 2
H1AB H 0.0655 0.6402 0.6943 0.082 Uiso 0.531(15) 1 calc PR A 2
H1AC H 0.1422 0.5937 0.5506 0.082 Uiso 0.531(15) 1 calc PR A 2
C2A C 0.2989(12) 0.8670(13) 0.3681(14) 0.0549(16) Uani 0.531(15) 1 d P . 2
H2AA H 0.2094 0.9223 0.3487 0.082 Uiso 0.531(15) 1 calc PR A 2
H2AB H 0.3496 0.7988 0.3095 0.082 Uiso 0.531(15) 1 calc PR A 2
H2AC H 0.3652 0.9287 0.3499 0.082 Uiso 0.531(15) 1 calc PR A 2
C3A C 0.1380(12) 0.9243(13) 0.6503(15) 0.0549(16) Uani 0.531(15) 1 d P A 2
H3AA H 0.0547 0.9801 0.6208 0.082 Uiso 0.531(15) 1 calc PR A 2
H3AB H 0.2040 0.9846 0.6363 0.082 Uiso 0.531(15) 1 calc PR A 2
H3AC H 0.1002 0.8804 0.7473 0.082 Uiso 0.531(15) 1 calc PR A 2
C4 C 0.4004(13) 0.8616(12) 0.7525(12) 0.0889(16) Uani 0.610(6) 1 d P A 1
H4A H 0.4545 0.8606 0.8093 0.133 Uiso 0.610(6) 1 calc PR A 1
H4B H 0.2945 0.8692 0.8070 0.133 Uiso 0.610(6) 1 calc PR A 1
H4C H 0.4146 0.9414 0.6751 0.133 Uiso 0.610(6) 1 calc PR A 1
C5 C 0.6781(12) 0.7099(13) 0.5834(12) 0.0889(16) Uani 0.610(6) 1 d P . 1
H5A H 0.7233 0.7190 0.6433 0.133 Uiso 0.610(6) 1 calc PR A 1
H5B H 0.6828 0.7919 0.5083 0.133 Uiso 0.610(6) 1 calc PR A 1
H5C H 0.7319 0.6260 0.5463 0.133 Uiso 0.610(6) 1 calc PR A 1
C6 C 0.4876(13) 0.5458(12) 0.8177(12) 0.0889(16) Uani 0.610(6) 1 d P A 1
H6A H 0.5355 0.5612 0.8722 0.133 Uiso 0.610(6) 1 calc PR A 1
H6B H 0.5473 0.4654 0.7764 0.133 Uiso 0.610(6) 1 calc PR A 1
H6C H 0.3885 0.5279 0.8765 0.133 Uiso 0.610(6) 1 calc PR A 1
C4A C 0.345(2) 0.688(2) 0.8815(18) 0.0889(16) Uani 0.390(6) 1 d P A 2
H4AA H 0.4016 0.6977 0.9316 0.133 Uiso 0.390(6) 1 calc PR A 2
H4AB H 0.3139 0.5980 0.9207 0.133 Uiso 0.390(6) 1 calc PR A 2
H4AC H 0.2580 0.7634 0.8885 0.133 Uiso 0.390(6) 1 calc PR A 2
C5A C 0.562(2) 0.835(2) 0.6375(19) 0.0889(16) Uani 0.390(6) 1 d P A 2
H5AA H 0.6029 0.8295 0.7061 0.133 Uiso 0.390(6) 1 calc PR A 2
H5AB H 0.4902 0.9232 0.6296 0.133 Uiso 0.390(6) 1 calc PR A 2
H5AC H 0.6419 0.8309 0.5492 0.133 Uiso 0.390(6) 1 calc PR A 2
C6A C 0.615(2) 0.5218(19) 0.7265(19) 0.0889(16) Uani 0.390(6) 1 d P A 2
H6AA H 0.6607 0.5336 0.7847 0.133 Uiso 0.390(6) 1 calc PR A 2
H6AB H 0.6924 0.5016 0.6406 0.133 Uiso 0.390(6) 1 calc PR A 2
H6AC H 0.5626 0.4444 0.7734 0.133 Uiso 0.390(6) 1 calc PR A 2
O1 O 0.1091(8) 0.2648(8) 0.7773(8) 0.082(2) Uani 0.669(6) 1 d PD A 1
N2 N 0.2646(9) 0.2409(11) 0.9556(10) 0.050(2) Uani 0.669(6) 1 d PD A 1
C7 C -0.014(2) 0.3036(15) 0.7310(17) 0.101(2) Uani 0.669(6) 1 d PD A 1
H7A H 0.0084 0.3705 0.6434 0.152 Uiso 0.669(6) 1 calc PR A 1
H7B H -0.1027 0.3463 0.7984 0.152 Uiso 0.669(6) 1 calc PR A 1
H7C H -0.0324 0.2206 0.7196 0.152 Uiso 0.669(6) 1 calc PR A 1
C8 C 0.0810(10) 0.1702(9) 0.9011(9) 0.075(2) Uani 0.669(6) 1 d PD A 1
H8A H 0.0673 0.0842 0.8892 0.090 Uiso 0.669(6) 1 calc PR A 1
H8B H -0.0126 0.2100 0.9677 0.090 Uiso 0.669(6) 1 calc PR A 1
C9 C 0.2008(14) 0.1339(11) 0.9567(12) 0.088(3) Uani 0.669(6) 1 d PD A 1
H9A H 0.1626 0.0836 1.0526 0.105 Uiso 0.669(6) 1 calc PR A 1
H9B H 0.2823 0.0669 0.9061 0.105 Uiso 0.669(6) 1 calc PR A 1
C10 C 0.1466(13) 0.3244(12) 1.0489(11) 0.101(2) Uani 0.669(6) 1 d PD A 1
H10A H 0.0612 0.3604 1.0185 0.152 Uiso 0.669(6) 1 calc PR A 1
H10B H 0.1825 0.4024 1.0497 0.152 Uiso 0.669(6) 1 calc PR A 1
H10C H 0.1168 0.2663 1.1411 0.152 Uiso 0.669(6) 1 calc PR A 1
C11 C 0.3843(14) 0.1925(17) 1.0068(14) 0.101(2) Uani 0.669(6) 1 d PD A 1
H11A H 0.4213 0.2723 1.0023 0.152 Uiso 0.669(6) 1 calc PR A 1
H11B H 0.4645 0.1303 0.9514 0.152 Uiso 0.669(6) 1 calc PR A 1
H11C H 0.3491 0.1419 1.1018 0.152 Uiso 0.669(6) 1 calc PR A 1
O1A O 0.0349(12) 0.3426(12) 0.8175(10) 0.052(3) Uani 0.331(6) 1 d PD A 2
N2A N 0.241(2) 0.2122(18) 0.954(2) 0.065(7) Uani 0.331(6) 1 d PD A 2
C7A C -0.042(4) 0.348(3) 0.732(3) 0.101(2) Uani 0.331(6) 1 d PD A 2
H7AA H -0.0002 0.4066 0.6420 0.152 Uiso 0.331(6) 1 calc PR A 2
H7AB H -0.1471 0.3872 0.7730 0.152 Uiso 0.331(6) 1 calc PR A 2
H7AC H -0.0303 0.2536 0.7213 0.152 Uiso 0.331(6) 1 calc PR A 2
C8A C -0.0102(19) 0.2650(19) 0.9463(15) 0.075(2) Uani 0.331(6) 1 d PD A 2
H8AA H -0.0061 0.1692 0.9422 0.090 Uiso 0.331(6) 1 calc PR A 2
H8AB H -0.1144 0.3054 0.9957 0.090 Uiso 0.331(6) 1 calc PR A 2
C9A C 0.084(2) 0.2600(19) 1.0217(18) 0.088(3) Uani 0.331(6) 1 d PD A 2
H9AA H 0.0677 0.3544 1.0366 0.105 Uiso 0.331(6) 1 calc PR A 2
H9AB H 0.0510 0.1976 1.1124 0.105 Uiso 0.331(6) 1 calc PR A 2
C10A C 0.321(3) 0.212(3) 1.039(3) 0.101(2) Uani 0.331(6) 1 d PD A 2
H10D H 0.3035 0.3066 1.0508 0.152 Uiso 0.331(6) 1 calc PR A 2
H10E H 0.4268 0.1785 0.9941 0.152 Uiso 0.331(6) 1 calc PR A 2
H10F H 0.2848 0.1502 1.1280 0.152 Uiso 0.331(6) 1 calc PR A 2
C11A C 0.269(3) 0.073(2) 0.940(3) 0.101(2) Uani 0.331(6) 1 d PD A 2
H11D H 0.3759 0.0421 0.8943 0.152 Uiso 0.331(6) 1 calc PR A 2
H11E H 0.2153 0.0690 0.8853 0.152 Uiso 0.331(6) 1 calc PR A 2
H11F H 0.2364 0.0126 1.0303 0.152 Uiso 0.331(6) 1 calc PR A 2


_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 2.819(6) . ?
Rb1 N1 2.945(3) . ?
Rb1 N1 2.967(4) 2_666 ?
Rb1 N2 2.996(10) . ?
Rb1 N2A 3.10(2) . ?
Rb1 O1A 3.120(10) . ?
Rb1 C5 3.346(10) 2_666 ?
Rb1 C1A 3.41(2) . ?
Rb1 C2 3.444(12) 2_666 ?
Rb1 C6 3.465(10) . ?
Rb1 C1 3.49(2) . ?
Rb1 C9 3.604(10) . ?
Si1 N1 1.666(3) . ?
Si1 C2A 1.777(13) . ?
Si1 C3 1.797(14) . ?
Si1 C1 1.89(3) . ?
Si1 C1A 1.91(2) . ?
Si1 C3A 1.978(13) . ?
Si1 C2 2.030(16) . ?
Si1 Rb1 3.8212(13) 2_666 ?
Si2 N1 1.666(3) . ?
Si2 C5A 1.750(18) . ?
Si2 C6 1.773(12) . ?
Si2 C4 1.880(11) . ?
Si2 C5 1.941(11) . ?
Si2 C4A 1.980(18) . ?
Si2 C6A 1.989(18) . ?
Si2 Rb1 3.7633(14) 2_666 ?
N1 Rb1 2.967(4) 2_666 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Rb1 3.444(12) 2_666 ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A Rb1 3.614(11) 2_666 ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Rb1 3.346(10) 2_666 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
O1 C8 1.384(9) . ?
O1 C7 1.438(11) . ?
N2 C9 1.429(12) . ?
N2 C11 1.432(13) . ?
N2 C10 1.460(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.473(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O1A C8A 1.359(14) . ?
O1A C7A 1.425(16) . ?
N2A C11A 1.417(18) . ?
N2A C9A 1.450(19) . ?
N2A C10A 1.453(18) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.475(17) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 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
O1 Rb1 N1 132.41(19) . . ?
O1 Rb1 N1 121.6(2) . 2_666 ?
N1 Rb1 N1 92.96(9) . 2_666 ?
O1 Rb1 N2 59.6(2) . . ?
N1 Rb1 N2 119.9(2) . . ?
N1 Rb1 N2 133.83(19) 2_666 . ?
O1 Rb1 N2A 52.4(3) . . ?
N1 Rb1 N2A 126.7(3) . . ?
N1 Rb1 N2A 132.1(4) 2_666 . ?
N2 Rb1 N2A 8.0(3) . . ?
O1 Rb1 O1A 18.3(2) . . ?
N1 Rb1 O1A 114.9(2) . . ?
N1 Rb1 O1A 136.8(2) 2_666 . ?
N2 Rb1 O1A 59.5(2) . . ?
N2A Rb1 O1A 54.2(4) . . ?
O1 Rb1 C5 71.4(3) . 2_666 ?
N1 Rb1 C5 113.3(2) . 2_666 ?
N1 Rb1 C5 55.8(2) 2_666 2_666 ?
N2 Rb1 C5 123.4(3) . 2_666 ?
N2A Rb1 C5 115.5(4) . 2_666 ?
O1A Rb1 C5 82.3(3) . 2_666 ?
O1 Rb1 C1A 80.7(4) . . ?
N1 Rb1 C1A 54.5(4) . . ?
N1 Rb1 C1A 113.1(3) 2_666 . ?
N2 Rb1 C1A 112.4(3) . . ?
N2A Rb1 C1A 112.0(5) . . ?
O1A Rb1 C1A 66.6(4) . . ?
C5 Rb1 C1A 83.6(5) 2_666 . ?
O1 Rb1 C2 116.8(3) . 2_666 ?
N1 Rb1 C2 109.4(3) . 2_666 ?
N1 Rb1 C2 56.3(3) 2_666 2_666 ?
N2 Rb1 C2 81.2(3) . 2_666 ?
N2A Rb1 C2 83.1(4) . 2_666 ?
O1A Rb1 C2 131.1(3) . 2_666 ?
C5 Rb1 C2 98.6(3) 2_666 2_666 ?
C1A Rb1 C2 162.3(4) . 2_666 ?
O1 Rb1 C6 128.1(3) . . ?
N1 Rb1 C6 52.5(2) . . ?
N1 Rb1 C6 107.6(2) 2_666 . ?
N2 Rb1 C6 75.4(3) . . ?
N2A Rb1 C6 83.4(3) . . ?
O1A Rb1 C6 115.5(3) . . ?
C5 Rb1 C6 160.1(3) 2_666 . ?
C1A Rb1 C6 95.2(5) . . ?
C2 Rb1 C6 76.7(3) 2_666 . ?
O1 Rb1 C1 82.4(4) . . ?
N1 Rb1 C1 54.4(4) . . ?
N1 Rb1 C1 108.2(3) 2_666 . ?
N2 Rb1 C1 117.1(4) . . ?
N2A Rb1 C1 116.4(5) . . ?
O1A Rb1 C1 69.3(4) . . ?
C5 Rb1 C1 79.6(5) 2_666 . ?
C1A Rb1 C1 5.0(6) . . ?
C2 Rb1 C1 159.4(4) 2_666 . ?
C6 Rb1 C1 97.9(5) . . ?
O1 Rb1 C9 41.3(2) . . ?
N1 Rb1 C9 139.9(2) . . ?
N1 Rb1 C9 124.4(2) 2_666 . ?
N2 Rb1 C9 22.7(2) . . ?
N2A Rb1 C9 14.8(3) . . ?
O1A Rb1 C9 48.0(3) . . ?
C5 Rb1 C9 100.7(3) 2_666 . ?
C1A Rb1 C9 112.5(3) . . ?
C2 Rb1 C9 84.5(3) 2_666 . ?
C6 Rb1 C9 98.0(3) . . ?
C1 Rb1 C9 116.1(4) . . ?
N1 Si1 C2A 114.2(4) . . ?
N1 Si1 C3 123.8(5) . . ?
C2A Si1 C3 89.2(5) . . ?
N1 Si1 C1 114.1(6) . . ?
C2A Si1 C1 104.1(7) . . ?
C3 Si1 C1 107.4(9) . . ?
N1 Si1 C1A 110.5(6) . . ?
C2A Si1 C1A 113.1(7) . . ?
C3 Si1 C1A 104.4(9) . . ?
C1 Si1 C1A 9.3(10) . . ?
N1 Si1 C3A 111.5(4) . . ?
C2A Si1 C3A 106.1(4) . . ?
C3 Si1 C3A 17.3(4) . . ?
C1 Si1 C3A 106.1(9) . . ?
C1A Si1 C3A 100.6(8) . . ?
N1 Si1 C2 111.2(4) . . ?
C2A Si1 C2 15.5(4) . . ?
C3 Si1 C2 102.7(5) . . ?
C1 Si1 C2 92.6(7) . . ?
C1A Si1 C2 101.9(7) . . ?
C3A Si1 C2 119.9(5) . . ?
N1 Si1 Rb1 47.86(12) . . ?
C2A Si1 Rb1 124.3(4) . . ?
C3 Si1 Rb1 146.5(5) . . ?
C1 Si1 Rb1 66.4(7) . . ?
C1A Si1 Rb1 63.9(6) . . ?
C3A Si1 Rb1 129.6(4) . . ?
C2 Si1 Rb1 110.3(4) . . ?
N1 Si1 Rb1 47.68(13) . 2_666 ?
C2A Si1 Rb1 69.8(4) . 2_666 ?
C3 Si1 Rb1 139.7(4) . 2_666 ?
C1 Si1 Rb1 110.9(8) . 2_666 ?
C1A Si1 Rb1 115.3(7) . 2_666 ?
C3A Si1 Rb1 142.7(3) . 2_666 ?
C2 Si1 Rb1 63.8(4) . 2_666 ?
Rb1 Si1 Rb1 64.66(2) . 2_666 ?
N1 Si2 C5A 119.5(5) . . ?
N1 Si2 C6 113.3(3) . . ?
C5A Si2 C6 126.1(6) . . ?
N1 Si2 C4 115.8(3) . . ?
C5A Si2 C4 52.3(7) . . ?
C6 Si2 C4 112.5(5) . . ?
N1 Si2 C5 110.7(3) . . ?
C5A Si2 C5 49.1(7) . . ?
C6 Si2 C5 102.5(5) . . ?
C4 Si2 C5 100.4(5) . . ?
N1 Si2 C4A 115.2(5) . . ?
C5A Si2 C4A 106.5(8) . . ?
C6 Si2 C4A 56.9(7) . . ?
C4 Si2 C4A 61.6(7) . . ?
C5 Si2 C4A 134.1(5) . . ?
N1 Si2 C6A 111.1(5) . . ?
C5A Si2 C6A 107.5(8) . . ?
C6 Si2 C6A 39.1(6) . . ?
C4 Si2 C6A 132.8(5) . . ?
C5 Si2 C6A 66.8(7) . . ?
C4A Si2 C6A 93.9(8) . . ?
N1 Si2 Rb1 49.56(13) . 2_666 ?
C5A Si2 Rb1 94.1(6) . 2_666 ?
C6 Si2 Rb1 112.3(4) . 2_666 ?
C4 Si2 Rb1 134.6(4) . 2_666 ?
C5 Si2 Rb1 62.6(3) . 2_666 ?
C4A Si2 Rb1 159.2(5) . 2_666 ?
C6A Si2 Rb1 81.7(5) . 2_666 ?
N1 Si2 Rb1 47.92(12) . . ?
C5A Si2 Rb1 159.4(6) . . ?
C6 Si2 Rb1 65.9(3) . . ?
C4 Si2 Rb1 144.0(4) . . ?
C5 Si2 Rb1 115.3(3) . . ?
C4A Si2 Rb1 94.1(5) . . ?
C6A Si2 Rb1 70.5(5) . . ?
Rb1 Si2 Rb1 65.23(2) 2_666 . ?
Si2 N1 Si1 132.8(2) . . ?
Si2 N1 Rb1 107.26(16) . . ?
Si1 N1 Rb1 107.34(15) . . ?
Si2 N1 Rb1 105.14(15) . 2_666 ?
Si1 N1 Rb1 107.79(17) . 2_666 ?
Rb1 N1 Rb1 87.04(9) . 2_666 ?
Si1 C1 Rb1 83.9(7) . . ?
Si1 C1 H1A 109.5 . . ?
Rb1 C1 H1A 166.2 . . ?
Si1 C1 H1B 109.5 . . ?
Rb1 C1 H1B 67.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
Rb1 C1 H1C 61.1 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 Rb1 84.3(4) . 2_666 ?
Si1 C2 H2A 109.5 . . ?
Rb1 C2 H2A 165.3 2_666 . ?
Si1 C2 H2B 109.5 . . ?
Rb1 C2 H2B 59.5 2_666 . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
Rb1 C2 H2C 68.8 2_666 . ?
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 . . ?
Si1 C1A Rb1 86.0(6) . . ?
Si1 C1A H1AA 109.5 . . ?
Rb1 C1A H1AA 161.0 . . ?
Si1 C1A H1AB 109.5 . . ?
Rb1 C1A H1AB 73.8 . . ?
H1AA C1A H1AB 109.5 . . ?
Si1 C1A H1AC 109.5 . . ?
Rb1 C1A H1AC 53.3 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si1 C2A Rb1 82.8(4) . 2_666 ?
Si1 C2A H2AA 109.5 . . ?
Rb1 C2A H2AA 158.9 2_666 . ?
Si1 C2A H2AB 109.5 . . ?
Rb1 C2A H2AB 49.4 2_666 . ?
H2AA C2A H2AB 109.5 . . ?
Si1 C2A H2AC 109.5 . . ?
Rb1 C2A H2AC 81.0 2_666 . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1 C3A H3AA 109.5 . . ?
Si1 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
Si1 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 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 Rb1 86.5(3) . 2_666 ?
Si2 C5 H5A 109.5 . . ?
Rb1 C5 H5A 160.1 2_666 . ?
Si2 C5 H5B 109.5 . . ?
Rb1 C5 H5B 74.5 2_666 . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
Rb1 C5 H5C 52.3 2_666 . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 Rb1 86.3(3) . . ?
Si2 C6 H6A 109.5 . . ?
Rb1 C6 H6A 162.8 . . ?
Si2 C6 H6B 109.5 . . ?
Rb1 C6 H6B 57.0 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
Rb1 C6 H6C 69.7 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C4A H4AA 109.5 . . ?
Si2 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
Si2 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si2 C5A H5AA 109.5 . . ?
Si2 C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
Si2 C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si2 C6A Rb1 78.6(5) . . ?
Si2 C6A H6AA 109.5 . . ?
Rb1 C6A H6AA 153.8 . . ?
Si2 C6A H6AB 109.5 . . ?
Rb1 C6A H6AB 90.0 . . ?
H6AA C6A H6AB 109.5 . . ?
Si2 C6A H6AC 109.5 . . ?
Rb1 C6A H6AC 45.6 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C8 O1 C7 111.1(8) . . ?
C8 O1 Rb1 121.9(4) . . ?
C7 O1 Rb1 126.4(7) . . ?
C9 N2 C11 114.9(10) . . ?
C9 N2 C10 105.5(9) . . ?
C11 N2 C10 106.0(10) . . ?
C9 N2 Rb1 103.3(7) . . ?
C11 N2 Rb1 112.3(6) . . ?
C10 N2 Rb1 114.8(7) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 113.0(7) . . ?
O1 C8 Rb1 39.8(3) . . ?
C9 C8 Rb1 73.3(5) . . ?
O1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
Rb1 C8 H8A 127.5 . . ?
O1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
Rb1 C8 H8B 121.2 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C8 120.0(8) . . ?
N2 C9 Rb1 54.0(5) . . ?
C8 C9 Rb1 83.6(5) . . ?
N2 C9 H9A 107.3 . . ?
C8 C9 H9A 107.3 . . ?
Rb1 C9 H9A 161.1 . . ?
N2 C9 H9B 107.3 . . ?
C8 C9 H9B 107.3 . . ?
Rb1 C9 H9B 83.5 . . ?
H9A C9 H9B 106.9 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8A O1A C7A 116.6(15) . . ?
C8A O1A Rb1 122.8(8) . . ?
C7A O1A Rb1 114.5(17) . . ?
C11A N2A C9A 110.2(16) . . ?
C11A N2A C10A 107.2(19) . . ?
C9A N2A C10A 109.1(17) . . ?
C11A N2A Rb1 106.4(15) . . ?
C9A N2A Rb1 112.1(11) . . ?
C10A N2A Rb1 111.8(13) . . ?
O1A C7A H7AA 109.5 . . ?
O1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
O1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1A C8A C9A 111.4(12) . . ?
O1A C8A H8AA 109.3 . . ?
C9A C8A H8AA 109.3 . . ?
O1A C8A H8AB 109.3 . . ?
C9A C8A H8AB 109.3 . . ?
H8AA C8A H8AB 108.0 . . ?
N2A C9A C8A 114.6(15) . . ?
N2A C9A H9AA 108.6 . . ?
C8A C9A H9AA 108.6 . . ?
N2A C9A H9AB 108.6 . . ?
C8A C9A H9AB 108.6 . . ?
H9AA C9A H9AB 107.6 . . ?
N2A C10A H10D 109.5 . . ?
N2A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
N2A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N2A C11A H11D 109.5 . . ?
N2A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
N2A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_FO6408
_database_code_depnum_ccdc_archive 'CCDC 1907119'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H68 N6 Na2 Si4'
_chemical_formula_sum            'C24 H68 N6 Na2 Si4'
_chemical_formula_weight         599.18

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'
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                   11.1441(3)
_cell_length_b                   11.4784(4)
_cell_length_c                   31.0449(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.178(1)
_cell_angle_gamma                90
_cell_volume                     3920.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    24609
_cell_measurement_theta_min      1.86
_cell_measurement_theta_max      27.42

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6701
_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            24609
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         27.42
_reflns_number_total             8784
_reflns_number_gt                6636
_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+7.6969P] 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         8784
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.000
_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 0.78302(8) 0.08898(8) 0.39668(3) 0.0220(2) Uani 1 1 d . . .
Si2 Si 0.82732(8) 0.27641(8) 0.46106(3) 0.0234(2) Uani 1 1 d . . .
Si3 Si 0.45880(8) 0.38772(8) 0.28171(3) 0.0237(2) Uani 1 1 d . . .
Si4 Si 0.42946(8) 0.52185(8) 0.35835(3) 0.0254(2) Uani 1 1 d . . .
Na1 Na 0.72521(11) 0.38847(11) 0.35818(4) 0.0217(3) Uani 1 1 d . . .
Na2 Na 0.52174(11) 0.24819(11) 0.39125(4) 0.0213(3) Uani 1 1 d . . .
N1 N 0.7501(2) 0.2248(2) 0.41322(8) 0.0208(6) Uani 1 1 d . . .
N2 N 0.5005(2) 0.4118(2) 0.33596(8) 0.0211(6) Uani 1 1 d . . .
N3 N 0.8798(2) 0.3776(2) 0.30453(8) 0.0230(6) Uani 1 1 d . . .
N4 N 0.8423(2) 0.5859(2) 0.36526(9) 0.0249(6) Uani 1 1 d . . .
N5 N 0.4020(2) 0.2279(2) 0.45604(9) 0.0254(6) Uani 1 1 d . . .
N6 N 0.3653(2) 0.0794(2) 0.37292(9) 0.0248(6) Uani 1 1 d . . .
C1 C 0.7218(4) 0.0650(3) 0.33739(11) 0.0381(9) Uani 1 1 d . . .
H1A H 0.7403 -0.0147 0.3292 0.057 Uiso 1 1 calc R . .
H1B H 0.7598 0.1204 0.3197 0.057 Uiso 1 1 calc R . .
H1C H 0.6336 0.0767 0.3324 0.057 Uiso 1 1 calc R . .
C2 C 0.7141(3) -0.0319(3) 0.42599(12) 0.0321(8) Uani 1 1 d . . .
H2A H 0.7261 -0.1066 0.4119 0.048 Uiso 1 1 calc R . .
H2B H 0.6269 -0.0176 0.4247 0.048 Uiso 1 1 calc R . .
H2C H 0.7536 -0.0344 0.4565 0.048 Uiso 1 1 calc R . .
C3 C 0.9494(3) 0.0480(3) 0.40330(12) 0.0343(8) Uani 1 1 d . . .
H3A H 0.9576 -0.0284 0.3900 0.051 Uiso 1 1 calc R . .
H3B H 0.9832 0.0446 0.4344 0.051 Uiso 1 1 calc R . .
H3C H 0.9934 0.1065 0.3890 0.051 Uiso 1 1 calc R . .
C4 C 0.9879(3) 0.3265(3) 0.45758(12) 0.0355(9) Uani 1 1 d . . .
H4A H 1.0227 0.3648 0.4849 0.053 Uiso 1 1 calc R . .
H4B H 0.9859 0.3815 0.4334 0.053 Uiso 1 1 calc R . .
H4C H 1.0378 0.2590 0.4527 0.053 Uiso 1 1 calc R . .
C5 C 0.8480(3) 0.1701(4) 0.50813(11) 0.0382(9) Uani 1 1 d . . .
H5A H 0.8869 0.2097 0.5347 0.057 Uiso 1 1 calc R . .
H5B H 0.8993 0.1052 0.5016 0.057 Uiso 1 1 calc R . .
H5C H 0.7685 0.1402 0.5126 0.057 Uiso 1 1 calc R . .
C6 C 0.7532(3) 0.4075(3) 0.48182(13) 0.0391(9) Uani 1 1 d . . .
H6A H 0.8006 0.4328 0.5096 0.059 Uiso 1 1 calc R . .
H6B H 0.6706 0.3873 0.4863 0.059 Uiso 1 1 calc R . .
H6C H 0.7497 0.4708 0.4605 0.059 Uiso 1 1 calc R . .
C7 C 0.2895(3) 0.3926(3) 0.26070(11) 0.0348(8) Uani 1 1 d . . .
H7A H 0.2745 0.3704 0.2298 0.052 Uiso 1 1 calc R . .
H7B H 0.2591 0.4717 0.2639 0.052 Uiso 1 1 calc R . .
H7C H 0.2473 0.3382 0.2775 0.052 Uiso 1 1 calc R . .
C8 C 0.5271(3) 0.4944(3) 0.24554(11) 0.0370(9) Uani 1 1 d . . .
H8A H 0.5070 0.4697 0.2150 0.056 Uiso 1 1 calc R . .
H8B H 0.6157 0.4961 0.2541 0.056 Uiso 1 1 calc R . .
H8C H 0.4940 0.5724 0.2488 0.056 Uiso 1 1 calc R . .
C9 C 0.5063(4) 0.2401(3) 0.26432(13) 0.0415(9) Uani 1 1 d . . .
H9A H 0.4825 0.2317 0.2327 0.062 Uiso 1 1 calc R . .
H9B H 0.4664 0.1796 0.2793 0.062 Uiso 1 1 calc R . .
H9C H 0.5947 0.2321 0.2719 0.062 Uiso 1 1 calc R . .
C10 C 0.4030(4) 0.6600(3) 0.32503(14) 0.0440(10) Uani 1 1 d . . .
H10A H 0.3631 0.7179 0.3411 0.066 Uiso 1 1 calc R . .
H10B H 0.3511 0.6430 0.2972 0.066 Uiso 1 1 calc R . .
H10C H 0.4812 0.6908 0.3195 0.066 Uiso 1 1 calc R . .
C11 C 0.2728(3) 0.4826(4) 0.37004(13) 0.0390(9) Uani 1 1 d . . .
H11A H 0.2442 0.5435 0.3881 0.059 Uiso 1 1 calc R . .
H11B H 0.2766 0.4081 0.3856 0.059 Uiso 1 1 calc R . .
H11C H 0.2165 0.4759 0.3425 0.059 Uiso 1 1 calc R . .
C12 C 0.5142(4) 0.5686(4) 0.41271(13) 0.0481(11) Uani 1 1 d . . .
H12A H 0.4729 0.6354 0.4234 0.072 Uiso 1 1 calc R . .
H12B H 0.5973 0.5908 0.4096 0.072 Uiso 1 1 calc R . .
H12C H 0.5168 0.5041 0.4335 0.072 Uiso 1 1 calc R . .
C13 C 0.9224(3) 0.4983(3) 0.30098(11) 0.0304(8) Uani 1 1 d . . .
H13A H 0.8599 0.5419 0.2811 0.036 Uiso 1 1 calc R . .
H13B H 0.9972 0.4969 0.2876 0.036 Uiso 1 1 calc R . .
C14 C 0.9491(3) 0.5636(3) 0.34406(11) 0.0292(8) Uani 1 1 d . . .
H14A H 1.0090 0.5182 0.3644 0.035 Uiso 1 1 calc R . .
H14B H 0.9872 0.6392 0.3389 0.035 Uiso 1 1 calc R . .
C15 C 0.8841(3) 0.6391(3) 0.40817(11) 0.0326(8) Uani 1 1 d . . .
H15A H 0.9275 0.7117 0.4043 0.049 Uiso 1 1 calc R . .
H15B H 0.9388 0.5851 0.4262 0.049 Uiso 1 1 calc R . .
H15C H 0.8139 0.6560 0.4225 0.049 Uiso 1 1 calc R . .
C16 C 0.7600(3) 0.6691(3) 0.33931(12) 0.0369(9) Uani 1 1 d . . .
H16A H 0.8058 0.7386 0.3334 0.055 Uiso 1 1 calc R . .
H16B H 0.6952 0.6915 0.3556 0.055 Uiso 1 1 calc R . .
H16C H 0.7243 0.6327 0.3117 0.055 Uiso 1 1 calc R . .
C17 C 0.8424(3) 0.3313(3) 0.26017(11) 0.0339(8) Uani 1 1 d . . .
H17A H 0.9108 0.3358 0.2440 0.051 Uiso 1 1 calc R . .
H17B H 0.7743 0.3774 0.2451 0.051 Uiso 1 1 calc R . .
H17C H 0.8170 0.2499 0.2619 0.051 Uiso 1 1 calc R . .
C18 C 0.9776(3) 0.3038(3) 0.32643(12) 0.0316(8) Uani 1 1 d . . .
H18A H 1.0481 0.3096 0.3113 0.047 Uiso 1 1 calc R . .
H18B H 0.9499 0.2227 0.3260 0.047 Uiso 1 1 calc R . .
H18C H 1.0006 0.3295 0.3567 0.047 Uiso 1 1 calc R . .
C19 C 0.2974(3) 0.1504(3) 0.44184(11) 0.0319(8) Uani 1 1 d . . .
H19A H 0.2312 0.1969 0.4250 0.038 Uiso 1 1 calc R . .
H19B H 0.2675 0.1202 0.4681 0.038 Uiso 1 1 calc R . .
C20 C 0.3243(3) 0.0482(3) 0.41418(11) 0.0299(8) Uani 1 1 d . . .
H20A H 0.3877 -0.0005 0.4315 0.036 Uiso 1 1 calc R . .
H20B H 0.2500 0.0001 0.4074 0.036 Uiso 1 1 calc R . .
C21 C 0.2670(3) 0.1369(3) 0.34337(11) 0.0317(8) Uani 1 1 d . . .
H21A H 0.1949 0.0868 0.3392 0.048 Uiso 1 1 calc R . .
H21B H 0.2932 0.1510 0.3152 0.048 Uiso 1 1 calc R . .
H21C H 0.2473 0.2113 0.3561 0.048 Uiso 1 1 calc R . .
C22 C 0.3972(3) -0.0281(3) 0.35173(13) 0.0373(9) Uani 1 1 d . . .
H22A H 0.3254 -0.0782 0.3455 0.056 Uiso 1 1 calc R . .
H22B H 0.4615 -0.0691 0.3712 0.056 Uiso 1 1 calc R . .
H22C H 0.4261 -0.0087 0.3244 0.056 Uiso 1 1 calc R . .
C23 C 0.4936(3) 0.1678(3) 0.48764(11) 0.0303(8) Uani 1 1 d . . .
H23A H 0.4555 0.1381 0.5118 0.045 Uiso 1 1 calc R . .
H23B H 0.5585 0.2225 0.4990 0.045 Uiso 1 1 calc R . .
H23C H 0.5280 0.1027 0.4732 0.045 Uiso 1 1 calc R . .
C24 C 0.3578(3) 0.3284(3) 0.47822(12) 0.0368(9) Uani 1 1 d . . .
H24A H 0.3250 0.3016 0.5040 0.055 Uiso 1 1 calc R . .
H24B H 0.2937 0.3681 0.4583 0.055 Uiso 1 1 calc R . .
H24C H 0.4251 0.3825 0.4872 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
Si1 N1 1.700(3) . ?
Si1 C1 1.878(4) . ?
Si1 C2 1.889(3) . ?
Si1 C3 1.892(3) . ?
Si1 Na2 3.4189(15) . ?
Si2 N1 1.700(3) . ?
Si2 C6 1.879(4) . ?
Si2 C5 1.890(4) . ?
Si2 C4 1.898(3) . ?
Si2 Na1 3.4630(15) . ?
Si3 N2 1.697(3) . ?
Si3 C9 1.880(4) . ?
Si3 C7 1.897(3) . ?
Si3 C8 1.901(4) . ?
Si3 Na1 3.4931(15) . ?
Si4 N2 1.697(3) . ?
Si4 C12 1.876(4) . ?
Si4 C10 1.891(4) . ?
Si4 C11 1.893(4) . ?
Si4 Na2 3.4107(15) . ?
Na1 N2 2.504(3) . ?
Na1 N1 2.525(3) . ?
Na1 N3 2.583(3) . ?
Na1 N4 2.607(3) . ?
Na1 Na2 3.0873(17) . ?
Na2 N2 2.530(3) . ?
Na2 N1 2.542(3) . ?
Na2 N5 2.596(3) . ?
Na2 N6 2.607(3) . ?
N3 C18 1.460(4) . ?
N3 C17 1.473(4) . ?
N3 C13 1.475(4) . ?
N4 C14 1.471(4) . ?
N4 C15 1.472(4) . ?
N4 C16 1.472(4) . ?
N5 C24 1.468(4) . ?
N5 C23 1.471(4) . ?
N5 C19 1.477(4) . ?
N6 C22 1.468(4) . ?
N6 C21 1.469(4) . ?
N6 C20 1.471(4) . ?
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 C14 1.521(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 C20 1.512(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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 C1 111.62(16) . . ?
N1 Si1 C2 113.87(14) . . ?
C1 Si1 C2 104.62(17) . . ?
N1 Si1 C3 116.77(15) . . ?
C1 Si1 C3 105.43(17) . . ?
C2 Si1 C3 103.39(16) . . ?
N1 Si1 Na2 45.69(9) . . ?
C1 Si1 Na2 81.78(13) . . ?
C2 Si1 Na2 90.46(11) . . ?
C3 Si1 Na2 161.88(12) . . ?
N1 Si2 C6 112.92(16) . . ?
N1 Si2 C5 115.66(15) . . ?
C6 Si2 C5 104.96(18) . . ?
N1 Si2 C4 113.96(15) . . ?
C6 Si2 C4 104.30(17) . . ?
C5 Si2 C4 103.87(17) . . ?
N1 Si2 Na1 43.73(9) . . ?
C6 Si2 Na1 85.47(13) . . ?
C5 Si2 Na1 159.19(12) . . ?
C4 Si2 Na1 90.52(12) . . ?
N2 Si3 C9 112.76(16) . . ?
N2 Si3 C7 115.87(15) . . ?
C9 Si3 C7 103.79(18) . . ?
N2 Si3 C8 114.16(15) . . ?
C9 Si3 C8 104.68(18) . . ?
C7 Si3 C8 104.37(17) . . ?
N2 Si3 Na1 41.98(9) . . ?
C9 Si3 Na1 87.11(13) . . ?
C7 Si3 Na1 157.64(12) . . ?
C8 Si3 Na1 91.30(12) . . ?
N2 Si4 C12 112.37(17) . . ?
N2 Si4 C10 116.25(16) . . ?
C12 Si4 C10 105.3(2) . . ?
N2 Si4 C11 113.95(15) . . ?
C12 Si4 C11 104.06(18) . . ?
C10 Si4 C11 103.69(19) . . ?
N2 Si4 Na2 45.51(9) . . ?
C12 Si4 Na2 84.82(15) . . ?
C10 Si4 Na2 161.73(14) . . ?
C11 Si4 Na2 88.08(13) . . ?
N2 Na1 N1 105.26(9) . . ?
N2 Na1 N3 124.63(9) . . ?
N1 Na1 N3 112.82(9) . . ?
N2 Na1 N4 113.29(9) . . ?
N1 Na1 N4 126.18(9) . . ?
N3 Na1 N4 73.75(9) . . ?
N2 Na1 Na2 52.55(7) . . ?
N1 Na1 Na2 52.70(6) . . ?
N3 Na1 Na2 142.18(8) . . ?
N4 Na1 Na2 144.06(8) . . ?
N2 Na1 Si2 117.45(7) . . ?
N1 Na1 Si2 27.74(6) . . ?
N3 Na1 Si2 114.95(7) . . ?
N4 Na1 Si2 99.13(7) . . ?
Na2 Na1 Si2 69.53(4) . . ?
N2 Na1 Si3 26.96(6) . . ?
N1 Na1 Si3 116.61(7) . . ?
N3 Na1 Si3 98.26(7) . . ?
N4 Na1 Si3 114.78(7) . . ?
Na2 Na1 Si3 68.60(3) . . ?
Si2 Na1 Si3 138.12(4) . . ?
N2 Na2 N1 103.99(9) . . ?
N2 Na2 N5 126.03(10) . . ?
N1 Na2 N5 113.54(9) . . ?
N2 Na2 N6 114.61(9) . . ?
N1 Na2 N6 125.88(10) . . ?
N5 Na2 N6 72.19(9) . . ?
N2 Na2 Na1 51.78(6) . . ?
N1 Na2 Na1 52.21(6) . . ?
N5 Na2 Na1 143.15(8) . . ?
N6 Na2 Na1 144.67(8) . . ?
N2 Na2 Si4 28.59(6) . . ?
N1 Na2 Si4 114.75(7) . . ?
N5 Na2 Si4 98.44(7) . . ?
N6 Na2 Si4 117.37(7) . . ?
Na1 Na2 Si4 67.81(4) . . ?
N2 Na2 Si1 114.65(7) . . ?
N1 Na2 Si1 28.59(6) . . ?
N5 Na2 Si1 116.94(7) . . ?
N6 Na2 Si1 98.52(7) . . ?
Na1 Na2 Si1 68.30(4) . . ?
Si4 Na2 Si1 136.12(4) . . ?
Si1 N1 Si2 118.67(15) . . ?
Si1 N1 Na1 118.93(13) . . ?
Si2 N1 Na1 108.54(12) . . ?
Si1 N1 Na2 105.71(12) . . ?
Si2 N1 Na2 122.91(13) . . ?
Na1 N1 Na2 75.09(8) . . ?
Si3 N2 Si4 117.13(15) . . ?
Si3 N2 Na1 111.07(13) . . ?
Si4 N2 Na1 118.57(13) . . ?
Si3 N2 Na2 122.25(13) . . ?
Si4 N2 Na2 105.90(12) . . ?
Na1 N2 Na2 75.66(8) . . ?
C18 N3 C17 107.8(3) . . ?
C18 N3 C13 110.8(3) . . ?
C17 N3 C13 108.4(3) . . ?
C18 N3 Na1 104.67(19) . . ?
C17 N3 Na1 120.1(2) . . ?
C13 N3 Na1 104.99(19) . . ?
C14 N4 C15 108.4(3) . . ?
C14 N4 C16 110.2(3) . . ?
C15 N4 C16 107.8(3) . . ?
C14 N4 Na1 103.91(19) . . ?
C15 N4 Na1 121.3(2) . . ?
C16 N4 Na1 105.0(2) . . ?
C24 N5 C23 107.8(3) . . ?
C24 N5 C19 107.8(3) . . ?
C23 N5 C19 110.3(3) . . ?
C24 N5 Na2 123.1(2) . . ?
C23 N5 Na2 99.82(19) . . ?
C19 N5 Na2 107.54(19) . . ?
C22 N6 C21 107.9(3) . . ?
C22 N6 C20 108.4(3) . . ?
C21 N6 C20 110.4(3) . . ?
C22 N6 Na2 121.4(2) . . ?
C21 N6 Na2 102.05(19) . . ?
C20 N6 Na2 106.31(19) . . ?
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 . . ?
N3 C13 C14 114.7(3) . . ?
N3 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N3 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N4 C14 C13 114.9(3) . . ?
N4 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
N4 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C20 114.8(3) . . ?
N5 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
N5 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
N6 C20 C19 115.0(3) . . ?
N6 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
N6 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_FO6436
_database_code_depnum_ccdc_archive 'CCDC 1907121'
_audit_update_record             
;
2019-04-26 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H38 N Na O4 Si2'
_chemical_formula_sum            'C14 H38 N Na O4 Si2'
_chemical_formula_weight         363.62

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.559(3)
_cell_length_b                   14.979(4)
_cell_length_c                   17.510(6)
_cell_angle_alpha                71.634(9)
_cell_angle_beta                 85.046(9)
_cell_angle_gamma                78.137(9)
_cell_volume                     2328.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    46642
_cell_measurement_theta_min      1.23
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6529
_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            46642
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         27.48
_reflns_number_total             18961
_reflns_number_gt                12399
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        'Bruker APEX3'
_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)+(0.0707P)²+0.4889P] 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         18959
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1662
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
Na1A Na 0.63338(9) 0.26723(5) 0.87472(5) 0.03677(19) Uani 1 1 d . . .
Si1A Si 0.38317(6) 0.19929(4) 0.79219(4) 0.03537(14) Uani 1 1 d . . .
Si2A Si 0.56828(6) 0.32810(4) 0.67872(3) 0.03559(14) Uani 1 1 d . . .
O1A O 0.64454(18) 0.16835(11) 1.00947(9) 0.0531(4) Uani 1 1 d . . .
O2A O 0.83304(17) 0.12979(10) 0.89039(10) 0.0472(4) Uani 1 1 d . . .
O3A O 0.49228(16) 0.40247(9) 0.91475(11) 0.0494(4) Uani 1 1 d . . .
O4A O 0.78676(16) 0.36590(10) 0.89018(10) 0.0474(4) Uani 1 1 d . . .
N1A N 0.51158(18) 0.26378(11) 0.76816(10) 0.0351(4) Uani 1 1 d . . .
C1A C 0.2058(3) 0.26335(18) 0.74401(19) 0.0657(8) Uani 1 1 d . . .
H1AA H 0.1377 0.2215 0.7607 0.099 Uiso 1 1 calc R . .
H1AB H 0.2178 0.2815 0.6865 0.099 Uiso 1 1 calc R . .
H1AC H 0.1718 0.3196 0.7604 0.099 Uiso 1 1 calc R . .
C2A C 0.4262(3) 0.08464(16) 0.76537(17) 0.0582(7) Uani 1 1 d . . .
H2AA H 0.3479 0.0511 0.7818 0.087 Uiso 1 1 calc R . .
H2AB H 0.5111 0.0454 0.7923 0.087 Uiso 1 1 calc R . .
H2AC H 0.4416 0.0988 0.7082 0.087 Uiso 1 1 calc R . .
C3A C 0.3401(3) 0.16365(18) 0.90371(15) 0.0591(7) Uani 1 1 d . . .
H3AA H 0.2599 0.1317 0.9145 0.089 Uiso 1 1 calc R . .
H3AB H 0.3171 0.2199 0.9210 0.089 Uiso 1 1 calc R . .
H3AC H 0.4214 0.1213 0.9323 0.089 Uiso 1 1 calc R . .
C4A C 0.6325(3) 0.25776(16) 0.60546(14) 0.0535(6) Uani 1 1 d . . .
H4AA H 0.6631 0.2996 0.5559 0.080 Uiso 1 1 calc R . .
H4AB H 0.5558 0.2307 0.5954 0.080 Uiso 1 1 calc R . .
H4AC H 0.7110 0.2073 0.6280 0.080 Uiso 1 1 calc R . .
C5A C 0.4307(3) 0.43422(15) 0.62236(14) 0.0520(6) Uani 1 1 d . . .
H5AA H 0.4743 0.4707 0.5744 0.078 Uiso 1 1 calc R . .
H5AB H 0.3955 0.4740 0.6561 0.078 Uiso 1 1 calc R . .
H5AC H 0.3528 0.4116 0.6081 0.078 Uiso 1 1 calc R . .
C6A C 0.7255(2) 0.38055(14) 0.68883(13) 0.0436(5) Uani 1 1 d . . .
H6AA H 0.7541 0.4181 0.6367 0.065 Uiso 1 1 calc R . .
H6AB H 0.8035 0.3298 0.7118 0.065 Uiso 1 1 calc R . .
H6AC H 0.6993 0.4206 0.7231 0.065 Uiso 1 1 calc R . .
C7A C 0.5890(3) 0.19822(19) 1.07683(16) 0.0702(8) Uani 1 1 d . . .
H7AA H 0.5536 0.1467 1.1165 0.105 Uiso 1 1 calc R . .
H7AB H 0.5124 0.2524 1.0603 0.105 Uiso 1 1 calc R . .
H7AC H 0.6632 0.2158 1.0994 0.105 Uiso 1 1 calc R . .
C8A C 0.7609(3) 0.09048(15) 1.02800(14) 0.0550(6) Uani 1 1 d . . .
H8AA H 0.7360 0.0395 1.0739 0.066 Uiso 1 1 calc R . .
H8AB H 0.8431 0.1107 1.0416 0.066 Uiso 1 1 calc R . .
C9A C 0.7961(3) 0.05554(15) 0.95704(15) 0.0572(7) Uani 1 1 d . . .
H9AA H 0.8754 0.0016 0.9691 0.069 Uiso 1 1 calc R . .
H9AB H 0.7144 0.0341 0.9443 0.069 Uiso 1 1 calc R . .
C10A C 0.8710(3) 0.10052(16) 0.82079(15) 0.0559(6) Uani 1 1 d . . .
H10A H 0.9505 0.0478 0.8322 0.084 Uiso 1 1 calc R . .
H10B H 0.8972 0.1529 0.7778 0.084 Uiso 1 1 calc R . .
H10C H 0.7911 0.0810 0.8052 0.084 Uiso 1 1 calc R . .
C11A C 0.3498(3) 0.43754(18) 0.8859(2) 0.0724(8) Uani 1 1 d . . .
H11A H 0.3043 0.4882 0.9074 0.109 Uiso 1 1 calc R . .
H11B H 0.2967 0.3865 0.9028 0.109 Uiso 1 1 calc R . .
H11C H 0.3526 0.4615 0.8282 0.109 Uiso 1 1 calc R . .
C12A C 0.5722(2) 0.47566(15) 0.89540(15) 0.0504(6) Uani 1 1 d . . .
H12A H 0.5260 0.5257 0.9184 0.060 Uiso 1 1 calc R . .
H12B H 0.5787 0.5036 0.8374 0.060 Uiso 1 1 calc R . .
C13A C 0.7193(2) 0.43354(15) 0.92883(15) 0.0489(6) Uani 1 1 d . . .
H13A H 0.7746 0.4837 0.9195 0.059 Uiso 1 1 calc R . .
H13B H 0.7126 0.4028 0.9864 0.059 Uiso 1 1 calc R . .
C14A C 0.9314(3) 0.32801(17) 0.91282(19) 0.0609(7) Uani 1 1 d . . .
H14A H 0.9841 0.3792 0.8995 0.091 Uiso 1 1 calc R . .
H14B H 0.9729 0.2832 0.8845 0.091 Uiso 1 1 calc R . .
H14C H 0.9349 0.2961 0.9697 0.091 Uiso 1 1 calc R . .
Na1B Na 0.85451(8) 0.76373(5) 0.62097(5) 0.03369(18) Uani 1 1 d . . .
Si1B Si 0.88778(6) 0.73217(4) 0.81877(3) 0.03442(13) Uani 1 1 d . . .
Si2B Si 1.11809(6) 0.81376(4) 0.70169(3) 0.03281(13) Uani 1 1 d . . .
O1B O 0.9586(2) 0.60487(12) 0.61218(11) 0.0696(6) Uani 1 1 d . . .
O2B O 0.9301(2) 0.77087(10) 0.48699(10) 0.0610(5) Uani 1 1 d . . .
O3B O 0.62699(15) 0.73578(9) 0.60277(9) 0.0430(4) Uani 1 1 d . . .
O4B O 0.68634(15) 0.91654(9) 0.58182(9) 0.0388(3) Uani 1 1 d . . .
N1B N 0.96701(17) 0.77258(11) 0.72917(10) 0.0337(4) Uani 1 1 d . . .
C1B C 0.7136(2) 0.69798(15) 0.80794(14) 0.0453(5) Uani 1 1 d . . .
H1BA H 0.6723 0.6724 0.8603 0.068 Uiso 1 1 calc R . .
H1BB H 0.7304 0.6505 0.7803 0.068 Uiso 1 1 calc R . .
H1BC H 0.6491 0.7536 0.7777 0.068 Uiso 1 1 calc R . .
C2B C 0.8404(3) 0.82026(16) 0.87756(14) 0.0512(6) Uani 1 1 d . . .
H2BA H 0.7929 0.7917 0.9272 0.077 Uiso 1 1 calc R . .
H2BB H 0.7780 0.8766 0.8466 0.077 Uiso 1 1 calc R . .
H2BC H 0.9260 0.8374 0.8889 0.077 Uiso 1 1 calc R . .
C3B C 0.9961(2) 0.62098(14) 0.89022(13) 0.0451(5) Uani 1 1 d . . .
H3BA H 0.9422 0.6008 0.9394 0.068 Uiso 1 1 calc R . .
H3BB H 1.0839 0.6354 0.9017 0.068 Uiso 1 1 calc R . .
H3BC H 1.0171 0.5706 0.8657 0.068 Uiso 1 1 calc R . .
C4B C 1.1380(3) 0.91291(15) 0.74181(15) 0.0500(6) Uani 1 1 d . . .
H4BA H 1.2268 0.9334 0.7223 0.075 Uiso 1 1 calc R . .
H4BB H 1.1374 0.8901 0.7996 0.075 Uiso 1 1 calc R . .
H4BC H 1.0601 0.9658 0.7241 0.075 Uiso 1 1 calc R . .
C5B C 1.2846(2) 0.71855(15) 0.73217(15) 0.0499(6) Uani 1 1 d . . .
H5BA H 1.3678 0.7473 0.7162 0.075 Uiso 1 1 calc R . .
H5BB H 1.2874 0.6704 0.7063 0.075 Uiso 1 1 calc R . .
H5BC H 1.2831 0.6897 0.7895 0.075 Uiso 1 1 calc R . .
C6B C 1.1304(2) 0.86828(14) 0.58821(13) 0.0411(5) Uani 1 1 d . . .
H6BA H 1.2070 0.9036 0.5746 0.062 Uiso 1 1 calc R . .
H6BB H 1.0420 0.9106 0.5693 0.062 Uiso 1 1 calc R . .
H6BC H 1.1485 0.8182 0.5633 0.062 Uiso 1 1 calc R . .
C7B C 1.0134(3) 0.53417(16) 0.68351(16) 0.0628(7) Uani 1 1 d . . .
H7BA H 1.0507 0.4749 0.6723 0.094 Uiso 1 1 calc R . .
H7BB H 0.9382 0.5251 0.7236 0.094 Uiso 1 1 calc R . .
H7BC H 1.0885 0.5546 0.7030 0.094 Uiso 1 1 calc R . .
C8B C 1.0453(3) 0.61061(18) 0.54527(17) 0.0676(8) Uani 1 1 d . . .
H8BA H 1.0636 0.5492 0.5351 0.081 Uiso 1 1 calc R . .
H8BB H 1.1362 0.6230 0.5560 0.081 Uiso 1 1 calc R . .
C9B C 0.9861(3) 0.68522(18) 0.47265(16) 0.0629(7) Uani 1 1 d . . .
H9BA H 1.0609 0.6949 0.4314 0.075 Uiso 1 1 calc R . .
H9BB H 0.9117 0.6639 0.4525 0.075 Uiso 1 1 calc R . .
C10B C 0.8934(3) 0.85115(18) 0.41823(16) 0.0635(7) Uani 1 1 d . . .
H10D H 0.9735 0.8562 0.3811 0.095 Uiso 1 1 calc R . .
H10E H 0.8682 0.9082 0.4342 0.095 Uiso 1 1 calc R . .
H10F H 0.8135 0.8435 0.3928 0.095 Uiso 1 1 calc R . .
C11B C 0.6051(3) 0.65453(16) 0.5831(2) 0.0633(8) Uani 1 1 d . . .
H11D H 0.5070 0.6478 0.5939 0.095 Uiso 1 1 calc R . .
H11E H 0.6660 0.5981 0.6150 0.095 Uiso 1 1 calc R . .
H11F H 0.6275 0.6629 0.5270 0.095 Uiso 1 1 calc R . .
C12B C 0.5359(2) 0.82154(14) 0.55910(14) 0.0423(5) Uani 1 1 d . . .
H12C H 0.4381 0.8117 0.5625 0.051 Uiso 1 1 calc R . .
H12D H 0.5658 0.8400 0.5028 0.051 Uiso 1 1 calc R . .
C13B C 0.5453(2) 0.89774(13) 0.59480(13) 0.0411(5) Uani 1 1 d . . .
H13C H 0.4773 0.9554 0.5698 0.049 Uiso 1 1 calc R . .
H13D H 0.5228 0.8770 0.6520 0.049 Uiso 1 1 calc R . .
C14B C 0.7069(2) 0.98479(14) 0.61860(14) 0.0484(5) Uani 1 1 d . . .
H14D H 0.6416 1.0439 0.5967 0.073 Uiso 1 1 calc R . .
H14E H 0.8033 0.9956 0.6084 0.073 Uiso 1 1 calc R . .
H14F H 0.6898 0.9610 0.6756 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
Na1A N1A 2.3022(18) . ?
Na1A O1A 2.3556(18) . ?
Na1A O4A 2.3705(17) . ?
Na1A O3A 2.4541(17) . ?
Na1A O2A 2.4648(17) . ?
Na1A Si2A 3.3407(14) . ?
Na1A Si1A 3.3717(11) . ?
Si1A N1A 1.6610(17) . ?
Si1A C2A 1.877(2) . ?
Si1A C3A 1.887(3) . ?
Si1A C1A 1.891(3) . ?
Si2A N1A 1.6709(17) . ?
Si2A C6A 1.878(2) . ?
Si2A C4A 1.893(2) . ?
Si2A C5A 1.899(2) . ?
O1A C8A 1.412(3) . ?
O1A C7A 1.414(3) . ?
O2A C9A 1.413(3) . ?
O2A C10A 1.416(3) . ?
O3A C12A 1.402(3) . ?
O3A C11A 1.430(3) . ?
O4A C13A 1.410(2) . ?
O4A C14A 1.421(3) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8A C9A 1.482(3) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A C13A 1.504(3) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
Na1B N1B 2.3091(18) . ?
Na1B O3B 2.3633(17) . ?
Na1B O2B 2.3703(19) . ?
Na1B O1B 2.4305(19) . ?
Na1B O4B 2.4459(16) . ?
Na1B Si2B 3.3116(11) . ?
Na1B Si1B 3.3789(14) . ?
Si1B N1B 1.6693(18) . ?
Si1B C2B 1.880(2) . ?
Si1B C1B 1.881(2) . ?
Si1B C3B 1.901(2) . ?
Si2B N1B 1.6604(17) . ?
Si2B C4B 1.879(2) . ?
Si2B C5B 1.894(2) . ?
Si2B C6B 1.899(2) . ?
O1B C8B 1.365(3) . ?
O1B C7B 1.417(3) . ?
O2B C9B 1.376(3) . ?
O2B C10B 1.416(3) . ?
O3B C11B 1.423(3) . ?
O3B C12B 1.425(2) . ?
O4B C13B 1.418(2) . ?
O4B C14B 1.421(2) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9600 . ?
C3B H3BC 0.9600 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C8B C9B 1.468(4) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B C13B 1.484(3) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 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
N1A Na1A O1A 130.46(7) . . ?
N1A Na1A O4A 134.05(7) . . ?
O1A Na1A O4A 95.49(6) . . ?
N1A Na1A O3A 104.01(7) . . ?
O1A Na1A O3A 91.24(6) . . ?
O4A Na1A O3A 70.27(6) . . ?
N1A Na1A O2A 103.09(6) . . ?
O1A Na1A O2A 69.78(6) . . ?
O4A Na1A O2A 91.76(6) . . ?
O3A Na1A O2A 152.86(6) . . ?
N1A Na1A Si2A 27.30(4) . . ?
O1A Na1A Si2A 155.92(5) . . ?
O4A Na1A Si2A 107.47(5) . . ?
O3A Na1A Si2A 103.10(5) . . ?
O2A Na1A Si2A 101.64(5) . . ?
N1A Na1A Si1A 26.37(4) . . ?
O1A Na1A Si1A 104.84(5) . . ?
O4A Na1A Si1A 158.45(5) . . ?
O3A Na1A Si1A 101.76(5) . . ?
O2A Na1A Si1A 101.80(5) . . ?
Si2A Na1A Si1A 53.67(2) . . ?
N1A Si1A C2A 114.40(10) . . ?
N1A Si1A C3A 111.96(10) . . ?
C2A Si1A C3A 105.74(11) . . ?
N1A Si1A C1A 114.56(10) . . ?
C2A Si1A C1A 104.96(13) . . ?
C3A Si1A C1A 104.28(14) . . ?
N1A Si1A Na1A 38.00(6) . . ?
C2A Si1A Na1A 120.15(9) . . ?
C3A Si1A Na1A 74.69(9) . . ?
C1A Si1A Na1A 133.65(9) . . ?
N1A Si2A C6A 111.51(9) . . ?
N1A Si2A C4A 114.63(10) . . ?
C6A Si2A C4A 104.55(11) . . ?
N1A Si2A C5A 114.76(10) . . ?
C6A Si2A C5A 105.06(10) . . ?
C4A Si2A C5A 105.36(11) . . ?
N1A Si2A Na1A 39.20(6) . . ?
C6A Si2A Na1A 72.38(7) . . ?
C4A Si2A Na1A 128.87(8) . . ?
C5A Si2A Na1A 125.07(8) . . ?
C8A O1A C7A 113.30(19) . . ?
C8A O1A Na1A 116.01(14) . . ?
C7A O1A Na1A 125.20(14) . . ?
C9A O2A C10A 112.78(17) . . ?
C9A O2A Na1A 106.35(13) . . ?
C10A O2A Na1A 115.37(14) . . ?
C12A O3A C11A 111.72(17) . . ?
C12A O3A Na1A 108.28(13) . . ?
C11A O3A Na1A 117.23(15) . . ?
C13A O4A C14A 112.60(18) . . ?
C13A O4A Na1A 113.21(13) . . ?
C14A O4A Na1A 121.55(13) . . ?
Si1A N1A Si2A 130.86(10) . . ?
Si1A N1A Na1A 115.63(9) . . ?
Si2A N1A Na1A 113.50(9) . . ?
Si1A C1A H1AA 109.5 . . ?
Si1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
Si1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1A C3A H3AA 109.5 . . ?
Si1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
Si1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si2A C4A H4AA 109.5 . . ?
Si2A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
Si2A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si2A C5A H5AA 109.5 . . ?
Si2A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
Si2A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si2A C6A H6AA 109.5 . . ?
Si2A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
Si2A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
O1A C7A H7AA 109.5 . . ?
O1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
O1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1A C8A C9A 108.81(19) . . ?
O1A C8A H8AA 109.9 . . ?
C9A C8A H8AA 109.9 . . ?
O1A C8A H8AB 109.9 . . ?
C9A C8A H8AB 109.9 . . ?
H8AA C8A H8AB 108.3 . . ?
O2A C9A C8A 109.85(19) . . ?
O2A C9A H9AA 109.7 . . ?
C8A C9A H9AA 109.7 . . ?
O2A C9A H9AB 109.7 . . ?
C8A C9A H9AB 109.7 . . ?
H9AA C9A H9AB 108.2 . . ?
O2A C10A H10A 109.5 . . ?
O2A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
O2A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
O3A C11A H11A 109.5 . . ?
O3A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
O3A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O3A C12A C13A 108.50(18) . . ?
O3A C12A H12A 110.0 . . ?
C13A C12A H12A 110.0 . . ?
O3A C12A H12B 110.0 . . ?
C13A C12A H12B 110.0 . . ?
H12A C12A H12B 108.4 . . ?
O4A C13A C12A 108.45(18) . . ?
O4A C13A H13A 110.0 . . ?
C12A C13A H13A 110.0 . . ?
O4A C13A H13B 110.0 . . ?
C12A C13A H13B 110.0 . . ?
H13A C13A H13B 108.4 . . ?
O4A C14A H14A 109.5 . . ?
O4A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
O4A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N1B Na1B O3B 134.11(7) . . ?
N1B Na1B O2B 133.17(8) . . ?
O3B Na1B O2B 92.64(7) . . ?
N1B Na1B O1B 103.54(7) . . ?
O3B Na1B O1B 88.81(7) . . ?
O2B Na1B O1B 69.29(6) . . ?
N1B Na1B O4B 102.79(6) . . ?
O3B Na1B O4B 70.76(5) . . ?
O2B Na1B O4B 94.31(6) . . ?
O1B Na1B O4B 153.52(7) . . ?
N1B Na1B Si2B 27.69(4) . . ?
O3B Na1B Si2B 160.83(5) . . ?
O2B Na1B Si2B 106.11(6) . . ?
O1B Na1B Si2B 101.32(6) . . ?
O4B Na1B Si2B 103.23(5) . . ?
N1B Na1B Si1B 26.52(4) . . ?
O3B Na1B Si1B 108.11(5) . . ?
O2B Na1B Si1B 157.36(6) . . ?
O1B Na1B Si1B 101.41(5) . . ?
O4B Na1B Si1B 100.89(4) . . ?
Si2B Na1B Si1B 54.20(2) . . ?
N1B Si1B C2B 115.22(9) . . ?
N1B Si1B C1B 111.10(9) . . ?
C2B Si1B C1B 104.84(11) . . ?
N1B Si1B C3B 114.45(10) . . ?
C2B Si1B C3B 104.92(11) . . ?
C1B Si1B C3B 105.37(10) . . ?
N1B Si1B Na1B 38.15(6) . . ?
C2B Si1B Na1B 130.27(8) . . ?
C1B Si1B Na1B 73.08(7) . . ?
C3B Si1B Na1B 123.88(8) . . ?
N1B Si2B C4B 114.81(10) . . ?
N1B Si2B C5B 113.64(9) . . ?
C4B Si2B C5B 105.82(11) . . ?
N1B Si2B C6B 110.90(9) . . ?
C4B Si2B C6B 104.07(10) . . ?
C5B Si2B C6B 106.85(11) . . ?
N1B Si2B Na1B 40.26(6) . . ?
C4B Si2B Na1B 134.83(8) . . ?
C5B Si2B Na1B 118.62(8) . . ?
C6B Si2B Na1B 71.63(7) . . ?
C8B O1B C7B 115.4(2) . . ?
C8B O1B Na1B 110.74(15) . . ?
C7B O1B Na1B 117.52(15) . . ?
C9B O2B C10B 116.2(2) . . ?
C9B O2B Na1B 116.91(14) . . ?
C10B O2B Na1B 125.24(15) . . ?
C11B O3B C12B 112.07(17) . . ?
C11B O3B Na1B 123.88(13) . . ?
C12B O3B Na1B 111.60(11) . . ?
C13B O4B C14B 112.06(16) . . ?
C13B O4B Na1B 108.46(11) . . ?
C14B O4B Na1B 115.21(12) . . ?
Si2B N1B Si1B 132.54(10) . . ?
Si2B N1B Na1B 112.04(9) . . ?
Si1B N1B Na1B 115.33(9) . . ?
Si1B C1B H1BA 109.5 . . ?
Si1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
Si1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
Si1B C2B H2BA 109.5 . . ?
Si1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
Si1B C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si1B C3B H3BA 109.5 . . ?
Si1B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
Si1B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Si2B C4B H4BA 109.5 . . ?
Si2B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
Si2B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si2B C5B H5BA 109.5 . . ?
Si2B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
Si2B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
Si2B C6B H6BA 109.5 . . ?
Si2B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
Si2B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
O1B C7B H7BA 109.5 . . ?
O1B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
O1B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
O1B C8B C9B 114.1(2) . . ?
O1B C8B H8BA 108.7 . . ?
C9B C8B H8BA 108.7 . . ?
O1B C8B H8BB 108.7 . . ?
C9B C8B H8BB 108.7 . . ?
H8BA C8B H8BB 107.6 . . ?
O2B C9B C8B 112.3(2) . . ?
O2B C9B H9BA 109.1 . . ?
C8B C9B H9BA 109.1 . . ?
O2B C9B H9BB 109.1 . . ?
C8B C9B H9BB 109.1 . . ?
H9BA C9B H9BB 107.9 . . ?
O2B C10B H10D 109.5 . . ?
O2B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
O2B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
O3B C11B H11D 109.5 . . ?
O3B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
O3B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O3B C12B C13B 108.04(17) . . ?
O3B C12B H12C 110.1 . . ?
C13B C12B H12C 110.1 . . ?
O3B C12B H12D 110.1 . . ?
C13B C12B H12D 110.1 . . ?
H12C C12B H12D 108.4 . . ?
O4B C13B C12B 108.47(17) . . ?
O4B C13B H13C 110.0 . . ?
C12B C13B H13C 110.0 . . ?
O4B C13B H13D 110.0 . . ?
C12B C13B H13D 110.0 . . ?
H13C C13B H13D 108.4 . . ?
O4B C14B H14D 109.5 . . ?
O4B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
O4B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_FO6424
_database_code_depnum_ccdc_archive 'CCDC 1907127'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H62 Cs2 N4 O2 Si4'
_chemical_formula_sum            'C22 H62 Cs2 N4 O2 Si4'
_chemical_formula_weight         792.94

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6707(2)
_cell_length_b                   11.8156(2)
_cell_length_c                   20.4375(4)
_cell_angle_alpha                106.144(1)
_cell_angle_beta                 95.431(1)
_cell_angle_gamma                101.977(1)
_cell_volume                     1941.43(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    24697
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6376
_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            24697
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8854
_reflns_number_gt                7998
_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)+(0.0112P)²+2.0896P] 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         8854
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Cs1 Cs 0.904033(18) 0.704894(13) 0.316100(8) 0.02744(5) Uani 1 1 d . A .
Cs2 Cs 0.497053(18) 0.480889(13) 0.164635(7) 0.02553(4) Uani 1 1 d . A .
Si1 Si 0.47454(8) 0.55434(6) 0.36472(3) 0.02400(14) Uani 1 1 d . A .
Si2 Si 0.69987(8) 0.39160(6) 0.32528(3) 0.02322(14) Uani 1 1 d . A .
Si3 Si 0.86766(8) 0.67257(6) 0.11268(3) 0.02507(14) Uani 1 1 d . A .
Si4 Si 0.66893(8) 0.83189(6) 0.19071(4) 0.02694(15) Uani 1 1 d . A .
O1 O 1.1328(3) 0.8383(2) 0.45586(12) 0.0790(9) Uani 1 1 d . . .
O2 O 0.5326(2) 0.23917(18) 0.06951(13) 0.0514(6) Uani 1 1 d . . .
N1 N 0.5960(2) 0.49150(17) 0.31527(10) 0.0223(4) Uani 1 1 d . . .
N2 N 0.7685(2) 0.72344(17) 0.17619(10) 0.0227(4) Uani 1 1 d . . .
N3 N 1.1572(3) 0.9665(2) 0.35521(13) 0.0441(6) Uani 1 1 d . . .
N4 N 0.2413(3) 0.2256(2) 0.12934(12) 0.0349(5) Uani 1 1 d . . .
C1 C 0.5816(4) 0.6998(3) 0.43490(14) 0.0396(7) Uani 1 1 d . . .
H1A H 0.6689 0.6845 0.4627 0.059 Uiso 1 1 calc R A .
H1B H 0.5061 0.7281 0.4645 0.059 Uiso 1 1 calc R . .
H1C H 0.6251 0.7620 0.4138 0.059 Uiso 1 1 calc R . .
C2 C 0.3176(3) 0.6014(3) 0.31400(14) 0.0349(6) Uani 1 1 d . . .
H2A H 0.2465 0.5290 0.2802 0.052 Uiso 1 1 calc R A .
H2B H 0.3701 0.6558 0.2899 0.052 Uiso 1 1 calc R . .
H2C H 0.2551 0.6436 0.3457 0.052 Uiso 1 1 calc R . .
C3 C 0.3540(3) 0.4566(3) 0.40987(15) 0.0383(6) Uani 1 1 d . . .
H3A H 0.4264 0.4324 0.4403 0.057 Uiso 1 1 calc R A .
H3B H 0.2852 0.3839 0.3755 0.057 Uiso 1 1 calc R . .
H3C H 0.2879 0.5026 0.4373 0.057 Uiso 1 1 calc R . .
C4 C 0.5856(3) 0.2503(2) 0.34084(15) 0.0382(7) Uani 1 1 d . . .
H4A H 0.4901 0.2127 0.3055 0.057 Uiso 1 1 calc R A .
H4B H 0.5537 0.2716 0.3866 0.057 Uiso 1 1 calc R . .
H4C H 0.6534 0.1929 0.3385 0.057 Uiso 1 1 calc R . .
C5 C 0.8743(3) 0.4531(3) 0.39877(16) 0.0433(7) Uani 1 1 d . . .
H5A H 0.8354 0.4819 0.4424 0.065 Uiso 1 1 calc R A .
H5B H 0.9499 0.5206 0.3913 0.065 Uiso 1 1 calc R . .
H5C H 0.9279 0.3885 0.4007 0.065 Uiso 1 1 calc R . .
C6 C 0.7926(4) 0.3369(3) 0.24656(16) 0.0499(8) Uani 1 1 d . . .
H6A H 0.7082 0.2960 0.2064 0.075 Uiso 1 1 calc R A .
H6B H 0.8548 0.2797 0.2538 0.075 Uiso 1 1 calc R . .
H6C H 0.8630 0.4063 0.2385 0.075 Uiso 1 1 calc R . .
C7 C 0.9826(4) 0.5645(3) 0.13393(16) 0.0425(7) Uani 1 1 d . . .
H7A H 1.0653 0.6084 0.1743 0.064 Uiso 1 1 calc R A .
H7B H 1.0327 0.5303 0.0945 0.064 Uiso 1 1 calc R . .
H7C H 0.9093 0.4986 0.1440 0.064 Uiso 1 1 calc R . .
C8 C 1.0221(3) 0.7904(3) 0.09251(16) 0.0412(7) Uani 1 1 d . . .
H8A H 1.1003 0.8363 0.1342 0.062 Uiso 1 1 calc R A .
H8B H 0.9697 0.8461 0.0766 0.062 Uiso 1 1 calc R . .
H8C H 1.0765 0.7502 0.0563 0.062 Uiso 1 1 calc R . .
C9 C 0.7356(4) 0.5854(3) 0.02664(14) 0.0434(7) Uani 1 1 d . . .
H9A H 0.6759 0.6383 0.0118 0.065 Uiso 1 1 calc R A .
H9B H 0.6606 0.5148 0.0314 0.065 Uiso 1 1 calc R . .
H9C H 0.8020 0.5579 -0.0078 0.065 Uiso 1 1 calc R . .
C10 C 0.6652(4) 0.8988(3) 0.28606(15) 0.0427(7) Uani 1 1 d . . .
H10A H 0.7744 0.9381 0.3104 0.064 Uiso 1 1 calc R A .
H10B H 0.6182 0.8340 0.3047 0.064 Uiso 1 1 calc R . .
H10C H 0.6009 0.9590 0.2924 0.064 Uiso 1 1 calc R . .
C11 C 0.7468(4) 0.9664(3) 0.16011(17) 0.0488(8) Uani 1 1 d . . .
H11A H 0.7340 0.9400 0.1096 0.073 Uiso 1 1 calc R A .
H11B H 0.8602 1.0012 0.1795 0.073 Uiso 1 1 calc R . .
H11C H 0.6866 1.0280 0.1754 0.073 Uiso 1 1 calc R . .
C12 C 0.4502(4) 0.7767(3) 0.15124(19) 0.0542(9) Uani 1 1 d . . .
H12A H 0.4395 0.7284 0.1028 0.081 Uiso 1 1 calc R A .
H12B H 0.4043 0.8467 0.1539 0.081 Uiso 1 1 calc R . .
H12C H 0.3935 0.7264 0.1766 0.081 Uiso 1 1 calc R . .
C13 C 1.1444(5) 0.7823(3) 0.50716(15) 0.0538(9) Uani 1 1 d . A .
H13A H 1.1632 0.8434 0.5526 0.081 Uiso 1 1 calc R . .
H13B H 1.2334 0.7428 0.5029 0.081 Uiso 1 1 calc R . .
H13C H 1.0447 0.7213 0.5020 0.081 Uiso 1 1 calc R . .
C14 C 1.2811(15) 0.9311(17) 0.4624(11) 0.059(3) Uani 0.583(3) 1 d P A 1
H14A H 1.3733 0.9034 0.4790 0.071 Uiso 0.583(3) 1 calc PR A 1
H14B H 1.2780 1.0075 0.4973 0.071 Uiso 0.583(3) 1 calc PR A 1
C15 C 1.3047(7) 0.9560(5) 0.3947(3) 0.0553(12) Uani 0.583(3) 1 d P A 1
H15A H 1.3881 1.0324 0.4043 0.066 Uiso 0.583(3) 1 calc PR A 1
H15B H 1.3444 0.8896 0.3655 0.066 Uiso 0.583(3) 1 calc PR A 1
C16 C 1.1923(9) 0.9515(6) 0.2829(3) 0.0676(16) Uani 0.583(3) 1 d P A 1
H16A H 1.2109 0.8706 0.2635 0.101 Uiso 0.583(3) 1 calc PR A 1
H16B H 1.2877 1.0136 0.2839 0.101 Uiso 0.583(3) 1 calc PR A 1
H16C H 1.1011 0.9603 0.2542 0.101 Uiso 0.583(3) 1 calc PR A 1
C17 C 1.1303(9) 1.0817(6) 0.3832(4) 0.0706(16) Uani 0.583(3) 1 d P A 1
H17A H 1.0335 1.0881 0.3570 0.106 Uiso 0.583(3) 1 calc PR A 1
H17B H 1.2218 1.1440 0.3806 0.106 Uiso 0.583(3) 1 calc PR A 1
H17C H 1.1169 1.0937 0.4315 0.106 Uiso 0.583(3) 1 calc PR A 1
C14A C 1.234(2) 0.946(2) 0.4667(16) 0.059(3) Uani 0.417(3) 1 d P A 2
H14C H 1.3382 0.9301 0.4557 0.071 Uiso 0.417(3) 1 calc PR A 2
H14D H 1.2511 0.9893 0.5168 0.071 Uiso 0.417(3) 1 calc PR A 2
C15A C 1.1987(10) 1.0291(7) 0.4312(4) 0.0553(12) Uani 0.417(3) 1 d P A 2
H15C H 1.2924 1.0989 0.4408 0.066 Uiso 0.417(3) 1 calc PR A 2
H15D H 1.1080 1.0606 0.4483 0.066 Uiso 0.417(3) 1 calc PR A 2
C16A C 1.2576(13) 0.9264(9) 0.3220(5) 0.0676(16) Uani 0.417(3) 1 d P A 2
H16D H 1.2098 0.8885 0.2733 0.101 Uiso 0.417(3) 1 calc PR A 2
H16E H 1.2920 0.8657 0.3404 0.101 Uiso 0.417(3) 1 calc PR A 2
H16F H 1.3501 0.9932 0.3262 0.101 Uiso 0.417(3) 1 calc PR A 2
C17A C 1.0960(12) 1.0598(8) 0.3249(6) 0.0706(16) Uani 0.417(3) 1 d P A 2
H17D H 1.0169 1.0906 0.3514 0.106 Uiso 0.417(3) 1 calc PR A 2
H17E H 1.0467 1.0197 0.2765 0.106 Uiso 0.417(3) 1 calc PR A 2
H17F H 1.1861 1.1276 0.3278 0.106 Uiso 0.417(3) 1 calc PR A 2
C18 C 0.6667(4) 0.2231(3) 0.04007(19) 0.0587(9) Uani 1 1 d . . .
H18A H 0.7454 0.3013 0.0522 0.088 Uiso 1 1 calc R . .
H18B H 0.6367 0.1905 -0.0102 0.088 Uiso 1 1 calc R . .
H18C H 0.7131 0.1660 0.0574 0.088 Uiso 1 1 calc R . .
C19 C 0.4394(15) 0.1251(11) 0.0786(4) 0.0364(15) Uani 0.470(3) 1 d P A 1
H19A H 0.5143 0.0764 0.0877 0.044 Uiso 0.470(3) 1 calc PR A 1
H19B H 0.3668 0.0772 0.0348 0.044 Uiso 0.470(3) 1 calc PR A 1
C20 C 0.3418(7) 0.1447(5) 0.1361(3) 0.0342(8) Uani 0.470(3) 1 d P A 1
H20A H 0.2743 0.0656 0.1353 0.041 Uiso 0.470(3) 1 calc PR A 1
H20B H 0.4142 0.1796 0.1810 0.041 Uiso 0.470(3) 1 calc PR A 1
C21 C 0.1770(9) 0.2566(6) 0.2001(4) 0.058(2) Uani 0.470(3) 1 d P A 1
H21A H 0.2674 0.2903 0.2382 0.088 Uiso 0.470(3) 1 calc PR A 1
H21B H 0.1104 0.1825 0.2050 0.088 Uiso 0.470(3) 1 calc PR A 1
H21C H 0.1132 0.3164 0.2013 0.088 Uiso 0.470(3) 1 calc PR A 1
C22 C 0.1132(8) 0.1778(7) 0.0754(4) 0.0524(10) Uani 0.470(3) 1 d P A 1
H22A H 0.0524 0.2390 0.0752 0.079 Uiso 0.470(3) 1 calc PR A 1
H22B H 0.0438 0.1060 0.0816 0.079 Uiso 0.470(3) 1 calc PR A 1
H22C H 0.1531 0.1549 0.0315 0.079 Uiso 0.470(3) 1 calc PR A 1
C19A C 0.4189(13) 0.1265(9) 0.0521(4) 0.0364(15) Uani 0.530(3) 1 d P A 2
H19C H 0.4473 0.0802 0.0831 0.044 Uiso 0.530(3) 1 calc PR A 2
H19D H 0.4211 0.0786 0.0042 0.044 Uiso 0.530(3) 1 calc PR A 2
C20A C 0.2542(6) 0.1434(5) 0.0581(3) 0.0342(8) Uani 0.530(3) 1 d P A 2
H20C H 0.1797 0.0629 0.0490 0.041 Uiso 0.530(3) 1 calc PR A 2
H20D H 0.2205 0.1791 0.0224 0.041 Uiso 0.530(3) 1 calc PR A 2
C21A C 0.2650(7) 0.1715(6) 0.1802(3) 0.0524(10) Uani 0.530(3) 1 d P A 2
H21D H 0.3735 0.1592 0.1836 0.079 Uiso 0.530(3) 1 calc PR A 2
H21E H 0.1873 0.0929 0.1684 0.079 Uiso 0.530(3) 1 calc PR A 2
H21F H 0.2511 0.2241 0.2245 0.079 Uiso 0.530(3) 1 calc PR A 2
C22A C 0.0819(7) 0.2489(6) 0.1194(4) 0.0524(10) Uani 0.530(3) 1 d P A 2
H22D H 0.0746 0.2871 0.0828 0.079 Uiso 0.530(3) 1 calc PR A 2
H22E H 0.0645 0.3032 0.1625 0.079 Uiso 0.530(3) 1 calc PR A 2
H22F H 0.0004 0.1719 0.1064 0.079 Uiso 0.530(3) 1 calc PR A 2


_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 N2 3.0698(19) . ?
Cs1 O1 3.115(2) . ?
Cs1 N3 3.239(2) . ?
Cs1 N1 3.2656(19) . ?
Cs1 Si2 3.8211(7) . ?
Cs1 Si4 3.9234(7) . ?
Cs1 Si3 4.0433(7) . ?
Cs1 Si1 4.1176(7) . ?
Cs1 Cs2 4.3058(2) . ?
Cs2 O2 3.070(2) . ?
Cs2 N1 3.0774(18) . ?
Cs2 N4 3.202(2) . ?
Cs2 N2 3.2448(19) . ?
Cs2 Si3 3.9428(7) . ?
Cs2 Si4 3.9699(7) . ?
Cs2 Si1 3.9701(7) . ?
Cs2 Si2 4.0728(7) . ?
Si1 N1 1.670(2) . ?
Si1 C3 1.884(3) . ?
Si1 C1 1.894(3) . ?
Si1 C2 1.898(3) . ?
Si2 N1 1.669(2) . ?
Si2 C6 1.880(3) . ?
Si2 C4 1.881(3) . ?
Si2 C5 1.892(3) . ?
Si3 N2 1.666(2) . ?
Si3 C8 1.885(3) . ?
Si3 C7 1.889(3) . ?
Si3 C9 1.894(3) . ?
Si4 N2 1.665(2) . ?
Si4 C11 1.887(3) . ?
Si4 C12 1.891(3) . ?
Si4 C10 1.895(3) . ?
O1 C14A 1.34(3) . ?
O1 C13 1.393(4) . ?
O1 C14 1.474(18) . ?
O2 C18 1.383(4) . ?
O2 C19A 1.413(11) . ?
O2 C19 1.489(13) . ?
N3 C16A 1.244(10) . ?
N3 C17 1.399(7) . ?
N3 C15 1.493(6) . ?
N3 C15A 1.495(8) . ?
N3 C16 1.507(7) . ?
N3 C17A 1.561(9) . ?
N4 C21A 1.383(6) . ?
N4 C22 1.388(7) . ?
N4 C20 1.444(6) . ?
N4 C22A 1.471(7) . ?
N4 C20A 1.538(5) . ?
N4 C21 1.575(7) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.52(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14A C15A 1.44(2) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.507(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19A C20A 1.494(12) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 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
N2 Cs1 O1 145.96(6) . . ?
N2 Cs1 N3 92.54(6) . . ?
O1 Cs1 N3 53.72(6) . . ?
N2 Cs1 N1 93.36(5) . . ?
O1 Cs1 N1 117.36(6) . . ?
N3 Cs1 N1 161.46(6) . . ?
N2 Cs1 Si2 107.37(4) . . ?
O1 Cs1 Si2 106.64(5) . . ?
N3 Cs1 Si2 159.61(5) . . ?
N1 Cs1 Si2 25.75(3) . . ?
N2 Cs1 Si4 23.77(4) . . ?
O1 Cs1 Si4 130.79(5) . . ?
N3 Cs1 Si4 84.15(5) . . ?
N1 Cs1 Si4 94.35(3) . . ?
Si2 Cs1 Si4 115.907(15) . . ?
N2 Cs1 Si3 22.13(4) . . ?
O1 Cs1 Si3 141.45(5) . . ?
N3 Cs1 Si3 91.20(5) . . ?
N1 Cs1 Si3 100.78(3) . . ?
Si2 Cs1 Si3 105.545(14) . . ?
Si4 Cs1 Si3 44.862(15) . . ?
N2 Cs1 Si1 96.78(4) . . ?
O1 Cs1 Si1 106.32(6) . . ?
N3 Cs1 Si1 138.99(5) . . ?
N1 Cs1 Si1 22.60(4) . . ?
Si2 Cs1 Si1 44.626(14) . . ?
Si4 Cs1 Si1 88.620(14) . . ?
Si3 Cs1 Si1 111.403(13) . . ?
N2 Cs1 Cs2 48.74(4) . . ?
O1 Cs1 Cs2 162.27(5) . . ?
N3 Cs1 Cs2 140.58(5) . . ?
N1 Cs1 Cs2 45.44(3) . . ?
Si2 Cs1 Cs2 59.798(10) . . ?
Si4 Cs1 Cs2 57.461(11) . . ?
Si3 Cs1 Cs2 56.254(10) . . ?
Si1 Cs1 Cs2 56.186(10) . . ?
O2 Cs2 N1 108.50(6) . . ?
O2 Cs2 N4 55.10(6) . . ?
N1 Cs2 N4 93.46(6) . . ?
O2 Cs2 N2 117.14(5) . . ?
N1 Cs2 N2 93.63(5) . . ?
N4 Cs2 N2 171.01(6) . . ?
O2 Cs2 Si3 93.09(4) . . ?
N1 Cs2 Si3 106.60(4) . . ?
N4 Cs2 Si3 146.94(4) . . ?
N2 Cs2 Si3 24.42(4) . . ?
O2 Cs2 Si4 136.78(4) . . ?
N1 Cs2 Si4 96.50(4) . . ?
N4 Cs2 Si4 159.01(4) . . ?
N2 Cs2 Si4 24.11(4) . . ?
Si3 Cs2 Si4 45.215(15) . . ?
O2 Cs2 Si1 125.63(5) . . ?
N1 Cs2 Si1 23.31(4) . . ?
N4 Cs2 Si1 91.84(4) . . ?
N2 Cs2 Si1 96.85(4) . . ?
Si3 Cs2 Si1 116.864(14) . . ?
Si4 Cs2 Si1 90.087(14) . . ?
O2 Cs2 Si2 87.49(5) . . ?
N1 Cs2 Si2 21.82(4) . . ?
N4 Cs2 Si2 86.12(4) . . ?
N2 Cs2 Si2 98.51(3) . . ?
Si3 Cs2 Si2 102.766(14) . . ?
Si4 Cs2 Si2 109.410(14) . . ?
Si1 Cs2 Si2 44.186(14) . . ?
O2 Cs2 Cs1 117.58(4) . . ?
N1 Cs2 Cs1 49.12(4) . . ?
N4 Cs2 Cs1 140.25(4) . . ?
N2 Cs2 Cs1 45.33(3) . . ?
Si3 Cs2 Cs1 58.507(10) . . ?
Si4 Cs2 Cs1 56.424(10) . . ?
Si1 Cs2 Cs1 59.510(10) . . ?
Si2 Cs2 Cs1 54.179(10) . . ?
N1 Si1 C3 116.61(12) . . ?
N1 Si1 C1 113.39(12) . . ?
C3 Si1 C1 105.53(13) . . ?
N1 Si1 C2 112.51(11) . . ?
C3 Si1 C2 103.60(13) . . ?
C1 Si1 C2 103.96(13) . . ?
N1 Si1 Cs2 46.79(7) . . ?
C3 Si1 Cs2 128.21(10) . . ?
C1 Si1 Cs2 126.24(9) . . ?
C2 Si1 Cs2 65.72(8) . . ?
N1 Si1 Cs1 48.69(7) . . ?
C3 Si1 Cs1 150.95(9) . . ?
C1 Si1 Cs1 69.24(9) . . ?
C2 Si1 Cs1 105.38(9) . . ?
Cs2 Si1 Cs1 64.304(10) . . ?
N1 Si2 C6 110.64(11) . . ?
N1 Si2 C4 116.55(12) . . ?
C6 Si2 C4 105.54(14) . . ?
N1 Si2 C5 115.13(12) . . ?
C6 Si2 C5 104.29(15) . . ?
C4 Si2 C5 103.52(12) . . ?
N1 Si2 Cs1 58.20(7) . . ?
C6 Si2 Cs1 83.15(10) . . ?
C4 Si2 Cs1 171.27(10) . . ?
C5 Si2 Cs1 74.58(9) . . ?
N1 Si2 Cs2 43.25(7) . . ?
C6 Si2 Cs2 69.85(10) . . ?
C4 Si2 Cs2 115.74(9) . . ?
C5 Si2 Cs2 140.54(9) . . ?
Cs1 Si2 Cs2 66.023(10) . . ?
N2 Si3 C8 116.46(13) . . ?
N2 Si3 C7 110.67(11) . . ?
C8 Si3 C7 104.43(13) . . ?
N2 Si3 C9 114.24(12) . . ?
C8 Si3 C9 104.36(13) . . ?
C7 Si3 C9 105.67(15) . . ?
N2 Si3 Cs2 53.62(7) . . ?
C8 Si3 Cs2 167.95(10) . . ?
C7 Si3 Cs2 86.53(9) . . ?
C9 Si3 Cs2 76.86(9) . . ?
N2 Si3 Cs1 43.95(7) . . ?
C8 Si3 Cs1 113.49(10) . . ?
C7 Si3 Cs1 69.60(9) . . ?
C9 Si3 Cs1 141.90(9) . . ?
Cs2 Si3 Cs1 65.239(10) . . ?
N2 Si4 C11 116.36(13) . . ?
N2 Si4 C12 113.96(13) . . ?
C11 Si4 C12 104.82(15) . . ?
N2 Si4 C10 111.79(11) . . ?
C11 Si4 C10 105.14(14) . . ?
C12 Si4 C10 103.57(16) . . ?
N2 Si4 Cs1 48.00(7) . . ?
C11 Si4 Cs1 127.53(11) . . ?
C12 Si4 Cs1 127.59(11) . . ?
C10 Si4 Cs1 63.84(9) . . ?
N2 Si4 Cs2 52.74(7) . . ?
C11 Si4 Cs2 153.98(11) . . ?
C12 Si4 Cs2 67.36(10) . . ?
C10 Si4 Cs2 100.85(9) . . ?
Cs1 Si4 Cs2 66.115(11) . . ?
C14A O1 C13 117.1(11) . . ?
C14A O1 C14 18.9(13) . . ?
C13 O1 C14 110.7(7) . . ?
C14A O1 Cs1 121.7(12) . . ?
C13 O1 Cs1 120.9(2) . . ?
C14 O1 Cs1 122.8(8) . . ?
C18 O2 C19A 109.6(5) . . ?
C18 O2 C19 112.4(5) . . ?
C19A O2 C19 22.0(4) . . ?
C18 O2 Cs2 124.83(18) . . ?
C19A O2 Cs2 125.5(4) . . ?
C19 O2 Cs2 117.5(4) . . ?
Si2 N1 Si1 129.97(12) . . ?
Si2 N1 Cs2 114.93(9) . . ?
Si1 N1 Cs2 109.91(9) . . ?
Si2 N1 Cs1 96.05(8) . . ?
Si1 N1 Cs1 108.71(9) . . ?
Cs2 N1 Cs1 85.45(4) . . ?
Si4 N2 Si3 131.88(12) . . ?
Si4 N2 Cs1 108.22(9) . . ?
Si3 N2 Cs1 113.92(9) . . ?
Si4 N2 Cs2 103.15(8) . . ?
Si3 N2 Cs2 101.96(8) . . ?
Cs1 N2 Cs2 85.93(5) . . ?
C16A N3 C17 135.2(6) . . ?
C16A N3 C15 62.0(6) . . ?
C17 N3 C15 109.9(4) . . ?
C16A N3 C15A 120.7(6) . . ?
C17 N3 C15A 59.7(4) . . ?
C15 N3 C15A 60.2(4) . . ?
C16A N3 C16 44.9(5) . . ?
C17 N3 C16 109.8(5) . . ?
C15 N3 C16 105.0(4) . . ?
C15A N3 C16 150.8(5) . . ?
C16A N3 C17A 110.3(7) . . ?
C17 N3 C17A 45.0(4) . . ?
C15 N3 C17A 139.6(5) . . ?
C15A N3 C17A 104.6(5) . . ?
C16 N3 C17A 69.2(5) . . ?
C16A N3 Cs1 94.6(5) . . ?
C17 N3 Cs1 127.9(3) . . ?
C15 N3 Cs1 106.5(3) . . ?
C15A N3 Cs1 113.1(4) . . ?
C16 N3 Cs1 94.9(3) . . ?
C17A N3 Cs1 113.8(4) . . ?
C21A N4 C22 122.7(4) . . ?
C21A N4 C20 49.4(4) . . ?
C22 N4 C20 115.5(4) . . ?
C21A N4 C22A 114.4(4) . . ?
C22 N4 C22A 47.1(4) . . ?
C20 N4 C22A 150.5(4) . . ?
C21A N4 C20A 111.3(4) . . ?
C22 N4 C20A 57.4(4) . . ?
C20 N4 C20A 69.1(3) . . ?
C22A N4 C20A 103.9(4) . . ?
C21A N4 C21 55.2(4) . . ?
C22 N4 C21 109.5(5) . . ?
C20 N4 C21 104.1(4) . . ?
C22A N4 C21 69.7(4) . . ?
C20A N4 C21 155.2(4) . . ?
C21A N4 Cs2 110.2(3) . . ?
C22 N4 Cs2 126.7(3) . . ?
C20 N4 Cs2 102.1(3) . . ?
C22A N4 Cs2 107.2(3) . . ?
C20A N4 Cs2 109.5(2) . . ?
C21 N4 Cs2 95.2(3) . . ?
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 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 C15 112.4(12) . . ?
O1 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
O1 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 C14 114.2(6) . . ?
N3 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
N3 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C14A C15A 120.7(15) . . ?
O1 C14A H14C 107.1 . . ?
C15A C14A H14C 107.1 . . ?
O1 C14A H14D 107.1 . . ?
C15A C14A H14D 107.1 . . ?
H14C C14A H14D 106.8 . . ?
C14A C15A N3 110.2(13) . . ?
C14A C15A H15C 109.6 . . ?
N3 C15A H15C 109.6 . . ?
C14A C15A H15D 109.6 . . ?
N3 C15A H15D 109.6 . . ?
H15C C15A H15D 108.1 . . ?
N3 C16A H16D 109.5 . . ?
N3 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
N3 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N3 C17A H17D 109.5 . . ?
N3 C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N3 C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C20 114.3(8) . . ?
O2 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
O2 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N4 C20 C19 111.3(5) . . ?
N4 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
N4 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C19A C20A 111.5(7) . . ?
O2 C19A H19C 109.3 . . ?
C20A C19A H19C 109.3 . . ?
O2 C19A H19D 109.3 . . ?
C20A C19A H19D 109.3 . . ?
H19C C19A H19D 108.0 . . ?
C19A C20A N4 113.3(5) . . ?
C19A C20A H20C 108.9 . . ?
N4 C20A H20C 108.9 . . ?
C19A C20A H20D 108.9 . . ?
N4 C20A H20D 108.9 . . ?
H20C C20A H20D 107.7 . . ?
N4 C21A H21D 109.5 . . ?
N4 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
N4 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N4 C22A H22D 109.5 . . ?
N4 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
N4 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_FO6427
_database_code_depnum_ccdc_archive 'CCDC 1907128'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H56 Cs2 N2 O4 Si4'
_chemical_formula_sum            'C20 H56 Cs2 N2 O4 Si4'
_chemical_formula_weight         766.85

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9375(3)
_cell_length_b                   11.4382(4)
_cell_length_c                   16.0225(7)
_cell_angle_alpha                101.900(2)
_cell_angle_beta                 99.249(2)
_cell_angle_gamma                108.487(2)
_cell_volume                     1804.14(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    16971
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4738
_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            16971
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7216
_reflns_number_gt                5970
_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)+(0.1382P)²+6.2335P] 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     SHELXL
_refine_ls_extinction_coef       0.033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7216
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2247
_refine_ls_wR_factor_gt          0.2058
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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
Cs1A Cs 0.70815(4) 1.06784(4) 0.04710(3) 0.0315(2) Uani 1 1 d . . .
Si1A Si 0.4648(2) 0.9752(2) 0.19673(14) 0.0295(5) Uani 1 1 d . . .
Si2A Si 0.4727(2) 0.73784(19) 0.07741(15) 0.0301(5) Uani 1 1 d . . .
O1A O 0.9564(7) 1.0187(6) 0.1450(4) 0.0475(16) Uani 1 1 d . . .
O2A O 1.0040(6) 1.2248(7) 0.0671(5) 0.0467(16) Uani 1 1 d . . .
N1A N 0.4828(7) 0.8909(6) 0.1051(4) 0.0299(14) Uani 1 1 d . . .
C1A C 0.4495(9) 1.1301(8) 0.1826(6) 0.0375(18) Uani 1 1 d . . .
H1AA H 0.3629 1.1118 0.1437 0.056 Uiso 1 1 calc R . .
H1AB H 0.5204 1.1731 0.1568 0.056 Uiso 1 1 calc R . .
H1AC H 0.4572 1.1859 0.2401 0.056 Uiso 1 1 calc R . .
C2A C 0.3111(8) 0.8951(9) 0.2348(7) 0.045(2) Uani 1 1 d . . .
H2AA H 0.2312 0.8832 0.1911 0.067 Uiso 1 1 calc R . .
H2AB H 0.3130 0.9494 0.2914 0.067 Uiso 1 1 calc R . .
H2AC H 0.3099 0.8115 0.2416 0.067 Uiso 1 1 calc R . .
C3A C 0.6104(8) 1.0279(8) 0.2959(6) 0.0385(19) Uani 1 1 d . . .
H3AA H 0.6930 1.0706 0.2803 0.058 Uiso 1 1 calc R . .
H3AB H 0.6156 0.9528 0.3144 0.058 Uiso 1 1 calc R . .
H3AC H 0.5978 1.0876 0.3442 0.058 Uiso 1 1 calc R . .
C4A C 0.3103(10) 0.6266(9) 0.0019(9) 0.067(4) Uani 1 1 d . . .
H4AA H 0.2958 0.6541 -0.0516 0.100 Uiso 1 1 calc R . .
H4AB H 0.2384 0.6277 0.0312 0.100 Uiso 1 1 calc R . .
H4AC H 0.3112 0.5394 -0.0135 0.100 Uiso 1 1 calc R . .
C5A C 0.4984(13) 0.6645(10) 0.1704(7) 0.057(3) Uani 1 1 d . . .
H5AA H 0.5828 0.7188 0.2128 0.086 Uiso 1 1 calc R . .
H5AB H 0.5003 0.5790 0.1473 0.086 Uiso 1 1 calc R . .
H5AC H 0.4253 0.6574 0.1997 0.086 Uiso 1 1 calc R . .
C6A C 0.5997(10) 0.7163(8) 0.0155(7) 0.050(2) Uani 1 1 d . . .
H6AA H 0.5930 0.7527 -0.0345 0.074 Uiso 1 1 calc R . .
H6AB H 0.5834 0.6247 -0.0058 0.074 Uiso 1 1 calc R . .
H6AC H 0.6889 0.7602 0.0547 0.074 Uiso 1 1 calc R . .
C7A C 0.9252(12) 0.9604(11) 0.2121(8) 0.058(3) Uani 1 1 d . . .
H7AA H 0.8449 0.8831 0.1878 0.087 Uiso 1 1 calc R . .
H7AB H 0.9098 1.0205 0.2587 0.087 Uiso 1 1 calc R . .
H7AC H 0.9994 0.9371 0.2366 0.087 Uiso 1 1 calc R . .
C8A C 1.0731(9) 1.1286(10) 0.1743(7) 0.049(2) Uani 1 1 d . . .
H8AA H 1.1481 1.1060 0.2003 0.058 Uiso 1 1 calc R . .
H8AB H 1.0617 1.1937 0.2204 0.058 Uiso 1 1 calc R . .
C9A C 1.1043(8) 1.1828(11) 0.0999(7) 0.048(2) Uani 1 1 d . . .
H9AA H 1.1905 1.2556 0.1204 0.057 Uiso 1 1 calc R . .
H9AB H 1.1119 1.1166 0.0526 0.057 Uiso 1 1 calc R . .
C10A C 1.0354(12) 1.2882(13) 0.0012(9) 0.066(3) Uani 1 1 d . . .
H10A H 1.1177 1.3632 0.0262 0.099 Uiso 1 1 calc R . .
H10B H 0.9628 1.3158 -0.0200 0.099 Uiso 1 1 calc R . .
H10C H 1.0471 1.2292 -0.0480 0.099 Uiso 1 1 calc R . .
Cs1B Cs 0.78658(4) 0.39599(5) 0.46225(3) 0.0324(2) Uani 1 1 d . . .
Si1B Si 0.9852(2) 0.52959(19) 0.29468(14) 0.0295(5) Uani 1 1 d . . .
Si2B Si 0.9748(2) 0.74471(19) 0.43485(14) 0.0281(5) Uani 1 1 d . . .
O1B O 0.5088(6) 0.2828(6) 0.5131(4) 0.0395(14) Uani 1 1 d . . .
O2B O 0.5159(5) 0.3878(5) 0.3691(4) 0.0342(12) Uani 1 1 d . . .
N1B N 0.9738(6) 0.5984(6) 0.3943(4) 0.0293(13) Uani 1 1 d . . .
C1B C 1.1492(9) 0.5078(9) 0.2948(7) 0.047(2) Uani 1 1 d . . .
H1BA H 1.1635 0.4570 0.3352 0.070 Uiso 1 1 calc R . .
H1BB H 1.2213 0.5919 0.3141 0.070 Uiso 1 1 calc R . .
H1BC H 1.1480 0.4633 0.2353 0.070 Uiso 1 1 calc R . .
C2B C 0.9612(10) 0.6112(8) 0.2074(6) 0.042(2) Uani 1 1 d . . .
H2BA H 0.8695 0.6083 0.1946 0.063 Uiso 1 1 calc R . .
H2BB H 0.9791 0.5674 0.1540 0.063 Uiso 1 1 calc R . .
H2BC H 1.0225 0.7007 0.2277 0.063 Uiso 1 1 calc R . .
C3B C 0.8600(8) 0.3595(7) 0.2470(6) 0.0367(19) Uani 1 1 d . . .
H3BA H 0.8781 0.3059 0.2842 0.055 Uiso 1 1 calc R . .
H3BB H 0.8673 0.3250 0.1875 0.055 Uiso 1 1 calc R . .
H3BC H 0.7700 0.3598 0.2447 0.055 Uiso 1 1 calc R . .
C4B C 0.8355(9) 0.7835(9) 0.3775(6) 0.043(2) Uani 1 1 d . . .
H4BA H 0.7509 0.7284 0.3846 0.064 Uiso 1 1 calc R . .
H4BB H 0.8337 0.7689 0.3147 0.064 Uiso 1 1 calc R . .
H4BC H 0.8490 0.8735 0.4030 0.064 Uiso 1 1 calc R . .
C5B C 1.1327(9) 0.8797(8) 0.4392(7) 0.045(2) Uani 1 1 d . . .
H5BA H 1.1436 0.8769 0.3794 0.068 Uiso 1 1 calc R . .
H5BB H 1.2091 0.8699 0.4741 0.068 Uiso 1 1 calc R . .
H5BC H 1.1269 0.9622 0.4663 0.068 Uiso 1 1 calc R . .
C6B C 0.9614(10) 0.7704(9) 0.5527(6) 0.044(2) Uani 1 1 d . . .
H6BA H 0.8838 0.7014 0.5566 0.066 Uiso 1 1 calc R . .
H6BB H 0.9516 0.8531 0.5731 0.066 Uiso 1 1 calc R . .
H6BC H 1.0419 0.7701 0.5896 0.066 Uiso 1 1 calc R . .
C7B C 0.5075(10) 0.1884(10) 0.5576(7) 0.050(2) Uani 1 1 d . . .
H7BA H 0.5886 0.2199 0.6049 0.075 Uiso 1 1 calc R . .
H7BB H 0.5033 0.1102 0.5162 0.075 Uiso 1 1 calc R . .
H7BC H 0.4297 0.1693 0.5825 0.075 Uiso 1 1 calc R . .
C8B C 0.4002(8) 0.2382(8) 0.4393(6) 0.0349(17) Uani 1 1 d . . .
H8BA H 0.3162 0.2058 0.4574 0.042 Uiso 1 1 calc R . .
H8BB H 0.4067 0.1667 0.3956 0.042 Uiso 1 1 calc R . .
C9B C 0.4001(8) 0.3447(9) 0.3992(7) 0.042(2) Uani 1 1 d . . .
H9BA H 0.3210 0.3146 0.3495 0.050 Uiso 1 1 calc R . .
H9BB H 0.3952 0.4165 0.4434 0.050 Uiso 1 1 calc R . .
C10B C 0.5076(10) 0.4684(9) 0.3132(7) 0.044(2) Uani 1 1 d . . .
H10D H 0.4304 0.4225 0.2631 0.065 Uiso 1 1 calc R . .
H10E H 0.5887 0.4921 0.2918 0.065 Uiso 1 1 calc R . .
H10F H 0.4982 0.5459 0.3462 0.065 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
Cs1A N1A 3.063(7) . ?
Cs1A O2A 3.089(6) . ?
Cs1A N1A 3.162(7) 2_675 ?
Cs1A O1A 3.180(7) . ?
Cs1A Si1A 3.907(2) . ?
Cs1A Si1A 3.915(2) 2_675 ?
Cs1A Si2A 4.014(2) . ?
Cs1A Si2A 4.023(2) 2_675 ?
Cs1A Cs1A 4.2147(9) 2_675 ?
Si1A N1A 1.660(7) . ?
Si1A C1A 1.887(9) . ?
Si1A C3A 1.900(9) . ?
Si1A C2A 1.903(9) . ?
Si1A Cs1A 3.915(2) 2_675 ?
Si2A N1A 1.677(6) . ?
Si2A C4A 1.865(9) . ?
Si2A C6A 1.879(9) . ?
Si2A C5A 1.880(11) . ?
Si2A Cs1A 4.023(2) 2_675 ?
O1A C8A 1.406(11) . ?
O1A C7A 1.410(13) . ?
O2A C9A 1.401(12) . ?
O2A C10A 1.427(13) . ?
N1A Cs1A 3.161(7) 2_675 ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.490(15) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
Cs1B O2B 3.057(6) . ?
Cs1B N1B 3.081(7) . ?
Cs1B N1B 3.171(7) 2_766 ?
Cs1B O1B 3.210(6) . ?
Cs1B Si2B 3.807(2) 2_766 ?
Cs1B Si1B 3.965(2) . ?
Cs1B Si2B 4.018(2) . ?
Cs1B Si1B 4.035(2) 2_766 ?
Cs1B Cs1B 4.3443(8) 2_766 ?
Si1B N1B 1.670(7) . ?
Si1B C2B 1.863(9) . ?
Si1B C1B 1.887(9) . ?
Si1B C3B 1.899(7) . ?
Si1B Cs1B 4.035(2) 2_766 ?
Si2B N1B 1.661(6) . ?
Si2B C4B 1.874(10) . ?
Si2B C6B 1.887(9) . ?
Si2B C5B 1.897(8) . ?
Si2B Cs1B 3.807(2) 2_766 ?
O1B C8B 1.409(10) . ?
O1B C7B 1.409(12) . ?
O2B C9B 1.406(10) . ?
O2B C10B 1.424(11) . ?
N1B Cs1B 3.171(7) 2_766 ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B C9B 1.489(13) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 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
N1A Cs1A O2A 152.57(19) . . ?
N1A Cs1A N1A 94.78(17) . 2_675 ?
O2A Cs1A N1A 112.52(18) . 2_675 ?
N1A Cs1A O1A 100.74(18) . . ?
O2A Cs1A O1A 53.73(19) . . ?
N1A Cs1A O1A 158.99(18) 2_675 . ?
N1A Cs1A Si1A 23.85(12) . . ?
O2A Cs1A Si1A 138.74(14) . . ?
N1A Cs1A Si1A 99.76(13) 2_675 . ?
O1A Cs1A Si1A 100.15(14) . . ?
N1A Cs1A Si1A 101.40(13) . 2_675 ?
O2A Cs1A Si1A 104.69(14) . 2_675 ?
N1A Cs1A Si1A 24.27(12) 2_675 2_675 ?
O1A Cs1A Si1A 136.38(13) . 2_675 ?
Si1A Cs1A Si1A 114.79(4) . 2_675 ?
N1A Cs1A Si2A 22.74(12) . . ?
O2A Cs1A Si2A 141.23(14) . . ?
N1A Cs1A Si2A 101.33(12) 2_675 . ?
O1A Cs1A Si2A 88.22(13) . . ?
Si1A Cs1A Si2A 44.74(4) . . ?
Si1A Cs1A Si2A 98.40(4) 2_675 . ?
N1A Cs1A Si2A 102.96(13) . 2_675 ?
O2A Cs1A Si2A 101.48(14) . 2_675 ?
N1A Cs1A Si2A 23.29(11) 2_675 2_675 ?
O1A Cs1A Si2A 155.04(13) . 2_675 ?
Si1A Cs1A Si2A 98.37(5) . 2_675 ?
Si1A Cs1A Si2A 44.64(4) 2_675 2_675 ?
Si2A Cs1A Si2A 116.74(4) . 2_675 ?
N1A Cs1A Cs1A 48.37(13) . 2_675 ?
O2A Cs1A Cs1A 158.80(14) . 2_675 ?
N1A Cs1A Cs1A 46.41(12) 2_675 2_675 ?
O1A Cs1A Cs1A 146.69(13) . 2_675 ?
Si1A Cs1A Cs1A 57.48(3) . 2_675 ?
Si1A Cs1A Cs1A 57.31(3) 2_675 2_675 ?
Si2A Cs1A Cs1A 58.47(4) . 2_675 ?
Si2A Cs1A Cs1A 58.26(3) 2_675 2_675 ?
N1A Si1A C1A 110.8(4) . . ?
N1A Si1A C3A 114.9(4) . . ?
C1A Si1A C3A 104.1(4) . . ?
N1A Si1A C2A 115.8(4) . . ?
C1A Si1A C2A 104.4(4) . . ?
C3A Si1A C2A 105.7(4) . . ?
N1A Si1A Cs1A 48.2(2) . . ?
C1A Si1A Cs1A 78.3(3) . . ?
C3A Si1A Cs1A 90.7(3) . . ?
C2A Si1A Cs1A 161.9(3) . . ?
N1A Si1A Cs1A 51.5(2) . 2_675 ?
C1A Si1A Cs1A 69.4(3) . 2_675 ?
C3A Si1A Cs1A 155.7(3) . 2_675 ?
C2A Si1A Cs1A 98.6(3) . 2_675 ?
Cs1A Si1A Cs1A 65.21(4) . 2_675 ?
N1A Si2A C4A 113.1(4) . . ?
N1A Si2A C6A 112.0(4) . . ?
C4A Si2A C6A 104.3(5) . . ?
N1A Si2A C5A 116.6(4) . . ?
C4A Si2A C5A 105.4(6) . . ?
C6A Si2A C5A 104.3(5) . . ?
N1A Si2A Cs1A 44.9(2) . . ?
C4A Si2A Cs1A 126.5(4) . . ?
C6A Si2A Cs1A 67.1(3) . . ?
C5A Si2A Cs1A 128.1(4) . . ?
N1A Si2A Cs1A 48.2(2) . 2_675 ?
C4A Si2A Cs1A 69.5(4) . 2_675 ?
C6A Si2A Cs1A 105.1(4) . 2_675 ?
C5A Si2A Cs1A 150.5(4) . 2_675 ?
Cs1A Si2A Cs1A 63.26(4) . 2_675 ?
C8A O1A C7A 112.9(8) . . ?
C8A O1A Cs1A 113.2(6) . . ?
C7A O1A Cs1A 111.0(7) . . ?
C9A O2A C10A 112.2(8) . . ?
C9A O2A Cs1A 121.0(6) . . ?
C10A O2A Cs1A 117.1(6) . . ?
Si1A N1A Si2A 129.3(4) . . ?
Si1A N1A Cs1A 107.9(3) . . ?
Si2A N1A Cs1A 112.4(3) . . ?
Si1A N1A Cs1A 104.2(3) . 2_675 ?
Si2A N1A Cs1A 108.5(3) . 2_675 ?
Cs1A N1A Cs1A 85.22(17) . 2_675 ?
Si1A C1A H1AA 109.5 . . ?
Si1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
Si1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1A C3A H3AA 109.5 . . ?
Si1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
Si1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si2A C4A H4AA 109.5 . . ?
Si2A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
Si2A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si2A C5A H5AA 109.5 . . ?
Si2A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
Si2A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si2A C6A H6AA 109.5 . . ?
Si2A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
Si2A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
O1A C7A H7AA 109.5 . . ?
O1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
O1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1A C8A C9A 110.6(8) . . ?
O1A C8A H8AA 109.5 . . ?
C9A C8A H8AA 109.5 . . ?
O1A C8A H8AB 109.5 . . ?
C9A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 108.1 . . ?
O2A C9A C8A 110.2(7) . . ?
O2A C9A H9AA 109.6 . . ?
C8A C9A H9AA 109.6 . . ?
O2A C9A H9AB 109.6 . . ?
C8A C9A H9AB 109.6 . . ?
H9AA C9A H9AB 108.1 . . ?
O2A C10A H10A 109.5 . . ?
O2A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
O2A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
O2B Cs1B N1B 100.75(17) . . ?
O2B Cs1B N1B 163.01(17) . 2_766 ?
N1B Cs1B N1B 91.97(18) . 2_766 ?
O2B Cs1B O1B 53.26(16) . . ?
N1B Cs1B O1B 149.43(18) . . ?
N1B Cs1B O1B 111.02(17) 2_766 . ?
O2B Cs1B Si2B 154.68(11) . 2_766 ?
N1B Cs1B Si2B 101.22(13) . 2_766 ?
N1B Cs1B Si2B 25.52(11) 2_766 2_766 ?
O1B Cs1B Si2B 108.15(13) . 2_766 ?
O2B Cs1B Si1B 96.67(12) . . ?
N1B Cs1B Si1B 23.39(12) . . ?
N1B Cs1B Si1B 99.42(13) 2_766 . ?
O1B Cs1B Si1B 149.51(12) . . ?
Si2B Cs1B Si1B 98.50(5) 2_766 . ?
O2B Cs1B Si2B 92.36(11) . . ?
N1B Cs1B Si2B 22.48(12) . . ?
N1B Cs1B Si2B 95.30(12) 2_766 . ?
O1B Cs1B Si2B 130.40(12) . . ?
Si2B Cs1B Si2B 112.62(4) 2_766 . ?
Si1B Cs1B Si2B 44.38(4) . . ?
O2B Cs1B Si1B 141.24(11) . 2_766 ?
N1B Cs1B Si1B 99.53(12) . 2_766 ?
N1B Cs1B Si1B 23.04(12) 2_766 2_766 ?
O1B Cs1B Si1B 95.31(12) . 2_766 ?
Si2B Cs1B Si1B 45.11(4) 2_766 2_766 ?
Si1B Cs1B Si1B 114.23(4) . 2_766 ?
Si2B Cs1B Si1B 93.98(4) . 2_766 ?
O2B Cs1B Cs1B 146.13(11) . 2_766 ?
N1B Cs1B Cs1B 46.84(13) . 2_766 ?
N1B Cs1B Cs1B 45.14(12) 2_766 2_766 ?
O1B Cs1B Cs1B 150.75(11) . 2_766 ?
Si2B Cs1B Cs1B 58.62(3) 2_766 2_766 ?
Si1B Cs1B Cs1B 57.89(3) . 2_766 ?
Si2B Cs1B Cs1B 54.00(3) . 2_766 ?
Si1B Cs1B Cs1B 56.34(3) 2_766 2_766 ?
N1B Si1B C2B 116.8(4) . . ?
N1B Si1B C1B 113.4(4) . . ?
C2B Si1B C1B 105.3(5) . . ?
N1B Si1B C3B 112.5(4) . . ?
C2B Si1B C3B 104.7(4) . . ?
C1B Si1B C3B 102.8(4) . . ?
N1B Si1B Cs1B 47.1(2) . . ?
C2B Si1B Cs1B 137.3(3) . . ?
C1B Si1B Cs1B 117.4(4) . . ?
C3B Si1B Cs1B 66.1(3) . . ?
N1B Si1B Cs1B 48.0(2) . 2_766 ?
C2B Si1B Cs1B 139.9(3) . 2_766 ?
C1B Si1B Cs1B 66.3(3) . 2_766 ?
C3B Si1B Cs1B 115.3(3) . 2_766 ?
Cs1B Si1B Cs1B 65.77(4) . 2_766 ?
N1B Si2B C4B 115.8(4) . . ?
N1B Si2B C6B 110.9(4) . . ?
C4B Si2B C6B 104.7(4) . . ?
N1B Si2B C5B 114.6(4) . . ?
C4B Si2B C5B 105.5(5) . . ?
C6B Si2B C5B 104.3(4) . . ?
N1B Si2B Cs1B 55.3(2) . 2_766 ?
C4B Si2B Cs1B 169.7(3) . 2_766 ?
C6B Si2B Cs1B 76.2(3) . 2_766 ?
C5B Si2B Cs1B 84.0(3) . 2_766 ?
N1B Si2B Cs1B 45.2(2) . . ?
C4B Si2B Cs1B 102.8(3) . . ?
C6B Si2B Cs1B 73.7(3) . . ?
C5B Si2B Cs1B 151.1(3) . . ?
Cs1B Si2B Cs1B 67.38(4) 2_766 . ?
C8B O1B C7B 111.8(7) . . ?
C8B O1B Cs1B 111.8(5) . . ?
C7B O1B Cs1B 112.1(6) . . ?
C9B O2B C10B 112.8(7) . . ?
C9B O2B Cs1B 123.2(5) . . ?
C10B O2B Cs1B 120.3(5) . . ?
Si2B N1B Si1B 129.7(4) . . ?
Si2B N1B Cs1B 112.4(3) . . ?
Si1B N1B Cs1B 109.5(3) . . ?
Si2B N1B Cs1B 99.2(3) . 2_766 ?
Si1B N1B Cs1B 109.0(3) . 2_766 ?
Cs1B N1B Cs1B 88.03(18) . 2_766 ?
Si1B C1B H1BA 109.5 . . ?
Si1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
Si1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
Si1B C2B H2BA 109.5 . . ?
Si1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
Si1B C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si1B C3B H3BA 109.5 . . ?
Si1B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
Si1B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Si2B C4B H4BA 109.5 . . ?
Si2B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
Si2B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si2B C5B H5BA 109.5 . . ?
Si2B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
Si2B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
Si2B C6B H6BA 109.5 . . ?
Si2B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
Si2B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
O1B C7B H7BA 109.5 . . ?
O1B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
O1B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
O1B C8B C9B 109.6(7) . . ?
O1B C8B H8BA 109.8 . . ?
C9B C8B H8BA 109.8 . . ?
O1B C8B H8BB 109.8 . . ?
C9B C8B H8BB 109.8 . . ?
H8BA C8B H8BB 108.2 . . ?
O2B C9B C8B 110.6(7) . . ?
O2B C9B H9BA 109.5 . . ?
C8B C9B H9BA 109.5 . . ?
O2B C9B H9BB 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 108.1 . . ?
O2B C10B H10D 109.5 . . ?
O2B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
O2B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.874
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.874
_refine_diff_density_max         2.543
_refine_diff_density_min         -2.462
_refine_diff_density_rms         0.368
####################################################################### 
# 
# 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_FO6409
_database_code_depnum_ccdc_archive 'CCDC 1907123'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H56 K2 N2 O4 Si4'
_chemical_formula_sum            'C20 H56 K2 N2 O4 Si4'
_chemical_formula_weight         579.23

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9461(3)
_cell_length_b                   10.7526(4)
_cell_length_c                   10.9069(4)
_cell_angle_alpha                106.864(2)
_cell_angle_beta                 102.532(1)
_cell_angle_gamma                109.884(2)
_cell_volume                     884.21(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    10528
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             316
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6802
_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            10528
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4002
_reflns_number_gt                3717
_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)+(0.0262P)²+0.6666P] 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         4002
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_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 0.58965(4) 0.69628(3) 0.51605(3) 0.02177(9) Uani 1 1 d . . .
Si1 Si 0.64388(5) 0.41748(4) 0.27180(4) 0.01835(10) Uani 1 1 d . . .
Si2 Si 0.28065(5) 0.39898(5) 0.19583(4) 0.02056(10) Uani 1 1 d . . .
O1 O 0.7160(2) 0.92290(14) 0.44046(14) 0.0452(4) Uani 1 1 d . . .
O2 O 0.6990(2) 0.97625(13) 0.70229(13) 0.0467(4) Uani 1 1 d . . .
N1 N 0.47014(15) 0.42929(13) 0.29603(12) 0.0183(2) Uani 1 1 d . . .
C1 C 0.7252(2) 0.3240(2) 0.37406(18) 0.0297(4) Uani 1 1 d . . .
H1A H 0.6355 0.2280 0.3488 0.045 Uiso 1 1 calc R . .
H1B H 0.7587 0.3808 0.4719 0.045 Uiso 1 1 calc R . .
H1C H 0.8236 0.3147 0.3544 0.045 Uiso 1 1 calc R . .
C2 C 0.6249(2) 0.3197(2) 0.09075(17) 0.0327(4) Uani 1 1 d . . .
H2A H 0.5384 0.2201 0.0546 0.049 Uiso 1 1 calc R . .
H2B H 0.7344 0.3200 0.0900 0.049 Uiso 1 1 calc R . .
H2C H 0.5922 0.3683 0.0337 0.049 Uiso 1 1 calc R . .
C3 C 0.8308(2) 0.59830(18) 0.33307(18) 0.0296(3) Uani 1 1 d . . .
H3A H 0.8004 0.6545 0.2841 0.044 Uiso 1 1 calc R . .
H3B H 0.9277 0.5839 0.3154 0.044 Uiso 1 1 calc R . .
H3C H 0.8611 0.6503 0.4315 0.044 Uiso 1 1 calc R . .
C4 C 0.2500(2) 0.5687(2) 0.21603(18) 0.0340(4) Uani 1 1 d . . .
H4A H 0.3372 0.6336 0.1941 0.051 Uiso 1 1 calc R . .
H4B H 0.2596 0.6167 0.3106 0.051 Uiso 1 1 calc R . .
H4C H 0.1374 0.5436 0.1538 0.051 Uiso 1 1 calc R . .
C5 C 0.2230(2) 0.3048(2) 0.00580(17) 0.0355(4) Uani 1 1 d . . .
H5A H 0.3081 0.3609 -0.0242 0.053 Uiso 1 1 calc R . .
H5B H 0.1113 0.2959 -0.0421 0.053 Uiso 1 1 calc R . .
H5C H 0.2197 0.2087 -0.0151 0.053 Uiso 1 1 calc R . .
C6 C 0.1023(2) 0.2867(2) 0.23958(19) 0.0331(4) Uani 1 1 d . . .
H6A H 0.1057 0.1941 0.2285 0.050 Uiso 1 1 calc R . .
H6B H -0.0069 0.2701 0.1783 0.050 Uiso 1 1 calc R . .
H6C H 0.1157 0.3379 0.3345 0.050 Uiso 1 1 calc R . .
C7 C 0.7629(3) 1.06021(19) 0.5322(2) 0.0457(5) Uani 1 1 d . . .
H7A H 0.6676 1.0864 0.5097 0.055 Uiso 1 1 calc R . .
H7B H 0.8603 1.1277 0.5201 0.055 Uiso 1 1 calc R . .
C8 C 0.8094(3) 1.0803(2) 0.6750(2) 0.0469(5) Uani 1 1 d . . .
H8A H 0.9235 1.0829 0.7052 0.056 Uiso 1 1 calc R . .
H8B H 0.8175 1.1751 0.7299 0.056 Uiso 1 1 calc R . .
C9 C 0.7278(3) 1.0082(2) 0.84290(19) 0.0443(5) Uani 1 1 d . . .
H9A H 0.7182 1.0977 0.8847 0.066 Uiso 1 1 calc R . .
H9B H 0.8418 1.0196 0.8882 0.066 Uiso 1 1 calc R . .
H9C H 0.6433 0.9293 0.8533 0.066 Uiso 1 1 calc R . .
C10 C 0.6862(3) 0.9072(2) 0.3032(2) 0.0460(5) Uani 1 1 d . . .
H10A H 0.7860 0.9768 0.2972 0.069 Uiso 1 1 calc R . .
H10B H 0.5873 0.9248 0.2706 0.069 Uiso 1 1 calc R . .
H10C H 0.6645 0.8093 0.2466 0.069 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 2.7553(13) . ?
K1 O2 2.7807(13) . ?
K1 N1 2.8107(12) 2_666 ?
K1 N1 2.8187(12) . ?
K1 Si1 3.6354(5) 2_666 ?
K1 Si1 3.6381(5) . ?
K1 Si2 3.6557(5) 2_666 ?
K1 Si2 3.6579(5) . ?
K1 K1 3.8478(6) 2_666 ?
Si1 N1 1.6718(12) . ?
Si1 C2 1.8875(16) . ?
Si1 C3 1.8901(17) . ?
Si1 C1 1.8923(16) . ?
Si1 K1 3.6355(5) 2_666 ?
Si2 N1 1.6697(12) . ?
Si2 C5 1.8842(17) . ?
Si2 C6 1.8934(17) . ?
Si2 C4 1.8938(18) . ?
Si2 K1 3.6557(5) 2_666 ?
O1 C7 1.377(2) . ?
O1 C10 1.410(2) . ?
O2 C8 1.373(2) . ?
O2 C9 1.414(2) . ?
N1 K1 2.8107(12) 2_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 1.451(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
O1 K1 O2 60.62(4) . . ?
O1 K1 N1 154.54(4) . 2_666 ?
O2 K1 N1 94.56(4) . 2_666 ?
O1 K1 N1 111.36(4) . . ?
O2 K1 N1 171.17(4) . . ?
N1 K1 N1 93.76(3) 2_666 . ?
O1 K1 Si1 142.23(3) . 2_666 ?
O2 K1 Si1 86.31(3) . 2_666 ?
N1 K1 Si1 26.29(2) 2_666 2_666 ?
N1 K1 Si1 99.93(3) . 2_666 ?
O1 K1 Si1 100.94(3) . . ?
O2 K1 Si1 153.03(4) . . ?
N1 K1 Si1 100.03(3) 2_666 . ?
N1 K1 Si1 26.30(2) . . ?
Si1 K1 Si1 116.123(10) 2_666 . ?
O1 K1 Si2 137.05(3) . 2_666 ?
O2 K1 Si2 88.49(3) . 2_666 ?
N1 K1 Si2 25.96(3) 2_666 2_666 ?
N1 K1 Si2 100.31(3) . 2_666 ?
Si1 K1 Si2 50.243(10) 2_666 2_666 ?
Si1 K1 Si2 94.765(12) . 2_666 ?
O1 K1 Si2 104.06(3) . . ?
O2 K1 Si2 148.09(4) . . ?
N1 K1 Si2 100.41(3) 2_666 . ?
N1 K1 Si2 25.98(3) . . ?
Si1 K1 Si2 94.772(12) 2_666 . ?
Si1 K1 Si2 50.208(10) . . ?
Si2 K1 Si2 116.514(11) 2_666 . ?
O1 K1 K1 157.87(3) . 2_666 ?
O2 K1 K1 141.44(3) . 2_666 ?
N1 K1 K1 46.97(2) 2_666 2_666 ?
N1 K1 K1 46.79(3) . 2_666 ?
Si1 K1 K1 58.095(10) 2_666 2_666 ?
Si1 K1 K1 58.028(10) . 2_666 ?
Si2 K1 K1 58.284(11) 2_666 2_666 ?
Si2 K1 K1 58.230(10) . 2_666 ?
N1 Si1 C2 117.22(7) . . ?
N1 Si1 C3 113.58(7) . . ?
C2 Si1 C3 104.25(8) . . ?
N1 Si1 C1 111.44(7) . . ?
C2 Si1 C1 105.42(8) . . ?
C3 Si1 C1 103.70(8) . . ?
N1 Si1 K1 48.14(4) . 2_666 ?
C2 Si1 K1 131.56(6) . 2_666 ?
C3 Si1 K1 124.10(5) . 2_666 ?
C1 Si1 K1 63.31(5) . 2_666 ?
N1 Si1 K1 48.34(4) . . ?
C2 Si1 K1 149.40(6) . . ?
C3 Si1 K1 69.27(5) . . ?
C1 Si1 K1 105.16(6) . . ?
K1 Si1 K1 63.877(10) 2_666 . ?
N1 Si2 C5 116.96(7) . . ?
N1 Si2 C6 111.59(7) . . ?
C5 Si2 C6 105.54(8) . . ?
N1 Si2 C4 113.61(7) . . ?
C5 Si2 C4 104.17(8) . . ?
C6 Si2 C4 103.76(8) . . ?
N1 Si2 K1 47.47(4) . 2_666 ?
C5 Si2 K1 132.73(7) . 2_666 ?
C6 Si2 K1 64.18(6) . 2_666 ?
C4 Si2 K1 123.06(6) . 2_666 ?
N1 Si2 K1 47.69(4) . . ?
C5 Si2 K1 147.39(6) . . ?
C6 Si2 K1 107.04(6) . . ?
C4 Si2 K1 69.29(6) . . ?
K1 Si2 K1 63.486(11) 2_666 . ?
C7 O1 C10 114.86(15) . . ?
C7 O1 K1 118.42(11) . . ?
C10 O1 K1 123.50(12) . . ?
C8 O2 C9 114.71(15) . . ?
C8 O2 K1 114.36(12) . . ?
C9 O2 K1 121.30(12) . . ?
Si2 N1 Si1 135.75(8) . . ?
Si2 N1 K1 106.57(5) . 2_666 ?
Si1 N1 K1 105.56(6) . 2_666 ?
Si2 N1 K1 106.33(5) . . ?
Si1 N1 K1 105.36(5) . . ?
K1 N1 K1 86.24(3) 2_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 115.20(16) . . ?
O1 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
O1 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
O2 C8 C7 114.76(17) . . ?
O2 C8 H8A 108.6 . . ?
C7 C8 H8A 108.6 . . ?
O2 C8 H8B 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_FO6535
_database_code_depnum_ccdc_archive 'CCDC 1907126'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H56 N2 O4 Rb2 Si4'
_chemical_formula_sum            'C20 H56 N2 O4 Rb2 Si4'
_chemical_formula_weight         671.97

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5102(3)
_cell_length_b                   11.0496(3)
_cell_length_c                   11.1416(3)
_cell_angle_alpha                108.386(2)
_cell_angle_beta                 108.706(2)
_cell_angle_gamma                101.031(1)
_cell_volume                     890.44(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    7116
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5858
_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            7116
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4038
_reflns_number_gt                3763
_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)+(0.0106P)²+0.7064P] 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         4038
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 0.60763(3) 0.525383(17) 0.363227(19) 0.02456(6) Uani 1 1 d . . .
Si1 Si 0.27677(7) 0.19346(5) 0.29374(5) 0.02232(11) Uani 1 1 d . . .
Si2 Si 0.65134(7) 0.26285(5) 0.51065(5) 0.02034(11) Uani 1 1 d . . .
O1 O 0.6468(2) 0.36370(16) 0.11644(17) 0.0394(4) Uani 1 1 d . . .
O2 O 0.7691(2) 0.64212(16) 0.20831(16) 0.0387(4) Uani 1 1 d . . .
N1 N 0.4739(2) 0.29014(14) 0.42017(16) 0.0210(3) Uani 1 1 d . . .
C1 C 0.2001(3) 0.2771(2) 0.1715(2) 0.0357(5) Uani 1 1 d . . .
H1A H 0.2792 0.2854 0.1250 0.053 Uiso 1 1 calc R . .
H1B H 0.2005 0.3670 0.2242 0.053 Uiso 1 1 calc R . .
H1C H 0.0809 0.2223 0.1020 0.053 Uiso 1 1 calc R . .
C2 C 0.0970(3) 0.1617(2) 0.3560(3) 0.0399(5) Uani 1 1 d . . .
H2A H 0.1292 0.1201 0.4220 0.060 Uiso 1 1 calc R . .
H2B H -0.0129 0.1012 0.2767 0.060 Uiso 1 1 calc R . .
H2C H 0.0815 0.2475 0.4015 0.060 Uiso 1 1 calc R . .
C3 C 0.2574(3) 0.0194(2) 0.1789(3) 0.0424(6) Uani 1 1 d . . .
H3A H 0.2805 -0.0339 0.2342 0.064 Uiso 1 1 calc R . .
H3B H 0.3428 0.0264 0.1378 0.064 Uiso 1 1 calc R . .
H3C H 0.1386 -0.0247 0.1051 0.064 Uiso 1 1 calc R . .
C4 C 0.8594(3) 0.3857(2) 0.5354(2) 0.0282(4) Uani 1 1 d . . .
H4A H 0.8596 0.3748 0.4447 0.042 Uiso 1 1 calc R . .
H4B H 0.9614 0.3677 0.5893 0.042 Uiso 1 1 calc R . .
H4C H 0.8648 0.4781 0.5851 0.042 Uiso 1 1 calc R . .
C5 C 0.6741(3) 0.0915(2) 0.4364(2) 0.0320(4) Uani 1 1 d . . .
H5A H 0.6715 0.0735 0.3437 0.048 Uiso 1 1 calc R . .
H5B H 0.5769 0.0224 0.4301 0.048 Uiso 1 1 calc R . .
H5C H 0.7856 0.0897 0.4967 0.048 Uiso 1 1 calc R . .
C6 C 0.6802(3) 0.2931(2) 0.6951(2) 0.0298(4) Uani 1 1 d . . .
H6A H 0.5723 0.2409 0.6938 0.045 Uiso 1 1 calc R . .
H6B H 0.7054 0.3893 0.7482 0.045 Uiso 1 1 calc R . .
H6C H 0.7779 0.2647 0.7385 0.045 Uiso 1 1 calc R . .
C7 C 0.6502(4) 0.2338(3) 0.1119(3) 0.0562(7) Uani 1 1 d . . .
H7A H 0.6217 0.1728 0.0166 0.084 Uiso 1 1 calc R . .
H7B H 0.5639 0.1980 0.1433 0.084 Uiso 1 1 calc R . .
H7C H 0.7675 0.2414 0.1726 0.084 Uiso 1 1 calc R . .
C8 C 0.7813(3) 0.4267(3) 0.0865(2) 0.0400(5) Uani 1 1 d . . .
H8A H 0.7744 0.3664 -0.0036 0.048 Uiso 1 1 calc R . .
H8B H 0.8971 0.4439 0.1590 0.048 Uiso 1 1 calc R . .
C9 C 0.7632(3) 0.5565(3) 0.0808(2) 0.0404(5) Uani 1 1 d . . .
H9A H 0.8594 0.6011 0.0619 0.048 Uiso 1 1 calc R . .
H9B H 0.6504 0.5387 0.0046 0.048 Uiso 1 1 calc R . .
C10 C 0.7789(4) 0.7746(3) 0.2164(3) 0.0537(7) Uani 1 1 d . . .
H10A H 0.8835 0.8137 0.2046 0.080 Uiso 1 1 calc R . .
H10B H 0.7858 0.8307 0.3070 0.080 Uiso 1 1 calc R . .
H10C H 0.6740 0.7706 0.1430 0.080 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 2.9291(15) . ?
Rb1 O2 2.9627(15) . ?
Rb1 N1 2.9709(15) . ?
Rb1 N1 2.9952(15) 2_666 ?
Rb1 Si1 3.7622(5) 2_666 ?
Rb1 Si2 3.7674(5) 2_666 ?
Rb1 Si2 3.7787(5) . ?
Rb1 Si1 3.8519(5) . ?
Rb1 Rb1 4.1504(4) 2_666 ?
Si1 N1 1.6698(16) . ?
Si1 C3 1.885(2) . ?
Si1 C2 1.890(2) . ?
Si1 C1 1.895(2) . ?
Si1 Rb1 3.7623(5) 2_666 ?
Si2 N1 1.6667(16) . ?
Si2 C5 1.887(2) . ?
Si2 C4 1.893(2) . ?
Si2 C6 1.899(2) . ?
Si2 Rb1 3.7674(5) 2_666 ?
O1 C8 1.412(3) . ?
O1 C7 1.426(3) . ?
O2 C9 1.416(3) . ?
O2 C10 1.422(3) . ?
N1 Rb1 2.9952(15) 2_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 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.490(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
O1 Rb1 O2 56.19(5) . . ?
O1 Rb1 N1 94.43(4) . . ?
O2 Rb1 N1 150.10(4) . . ?
O1 Rb1 N1 169.17(4) . 2_666 ?
O2 Rb1 N1 118.05(4) . 2_666 ?
N1 Rb1 N1 91.84(4) . 2_666 ?
O1 Rb1 Si1 158.97(3) . 2_666 ?
O2 Rb1 Si1 107.22(3) . 2_666 ?
N1 Rb1 Si1 99.77(3) . 2_666 ?
N1 Rb1 Si1 25.53(3) 2_666 2_666 ?
O1 Rb1 Si2 144.23(3) . 2_666 ?
O2 Rb1 Si2 109.05(3) . 2_666 ?
N1 Rb1 Si2 98.34(3) . 2_666 ?
N1 Rb1 Si2 25.40(3) 2_666 2_666 ?
Si1 Rb1 Si2 48.447(11) 2_666 2_666 ?
O1 Rb1 Si2 91.74(3) . . ?
O2 Rb1 Si2 136.80(3) . . ?
N1 Rb1 Si2 25.13(3) . . ?
N1 Rb1 Si2 97.66(3) 2_666 . ?
Si1 Rb1 Si2 94.561(12) 2_666 . ?
Si2 Rb1 Si2 113.265(10) 2_666 . ?
O1 Rb1 Si1 84.93(3) . . ?
O2 Rb1 Si1 138.17(3) . . ?
N1 Rb1 Si1 24.20(3) . . ?
N1 Rb1 Si1 97.39(3) 2_666 . ?
Si1 Rb1 Si1 113.952(9) 2_666 . ?
Si2 Rb1 Si1 93.285(12) 2_666 . ?
Si2 Rb1 Si1 47.753(11) . . ?
O1 Rb1 Rb1 139.82(3) . 2_666 ?
O2 Rb1 Rb1 163.72(3) . 2_666 ?
N1 Rb1 Rb1 46.16(3) . 2_666 ?
N1 Rb1 Rb1 45.68(3) 2_666 2_666 ?
Si1 Rb1 Rb1 58.014(9) 2_666 2_666 ?
Si2 Rb1 Rb1 56.763(9) 2_666 2_666 ?
Si2 Rb1 Rb1 56.502(9) . 2_666 ?
Si1 Rb1 Rb1 55.938(9) . 2_666 ?
N1 Si1 C3 117.11(9) . . ?
N1 Si1 C2 114.29(9) . . ?
C3 Si1 C2 103.73(11) . . ?
N1 Si1 C1 110.60(9) . . ?
C3 Si1 C1 105.10(11) . . ?
C2 Si1 C1 104.88(11) . . ?
N1 Si1 Rb1 50.62(5) . 2_666 ?
C3 Si1 Rb1 154.27(9) . 2_666 ?
C2 Si1 Rb1 70.01(8) . 2_666 ?
C1 Si1 Rb1 100.61(7) . 2_666 ?
N1 Si1 Rb1 46.84(5) . . ?
C3 Si1 Rb1 125.45(8) . . ?
C2 Si1 Rb1 130.80(8) . . ?
C1 Si1 Rb1 63.99(7) . . ?
Rb1 Si1 Rb1 66.049(9) 2_666 . ?
N1 Si2 C5 117.43(9) . . ?
N1 Si2 C4 111.22(9) . . ?
C5 Si2 C4 104.46(9) . . ?
N1 Si2 C6 113.74(9) . . ?
C5 Si2 C6 105.49(10) . . ?
C4 Si2 C6 103.16(9) . . ?
N1 Si2 Rb1 50.43(5) . 2_666 ?
C5 Si2 Rb1 149.52(7) . 2_666 ?
C4 Si2 Rb1 106.01(7) . 2_666 ?
C6 Si2 Rb1 66.65(7) . 2_666 ?
N1 Si2 Rb1 49.20(5) . . ?
C5 Si2 Rb1 130.88(7) . . ?
C4 Si2 Rb1 62.03(6) . . ?
C6 Si2 Rb1 123.33(6) . . ?
Rb1 Si2 Rb1 66.735(10) 2_666 . ?
C8 O1 C7 112.04(19) . . ?
C8 O1 Rb1 116.78(13) . . ?
C7 O1 Rb1 112.13(14) . . ?
C9 O2 C10 112.36(19) . . ?
C9 O2 Rb1 119.79(13) . . ?
C10 O2 Rb1 121.62(15) . . ?
Si2 N1 Si1 135.62(9) . . ?
Si2 N1 Rb1 105.67(7) . . ?
Si1 N1 Rb1 108.95(7) . . ?
Si2 N1 Rb1 104.17(7) . 2_666 ?
Si1 N1 Rb1 103.85(7) . 2_666 ?
Rb1 N1 Rb1 88.16(4) . 2_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 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 110.03(18) . . ?
O1 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
O1 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O2 C9 C8 110.00(18) . . ?
O2 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
O2 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.442
_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_FO6597
_database_code_depnum_ccdc_archive 'CCDC 1907124'
_audit_update_record             
;
2019-04-26 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H68 N6 Rb2 Si4'
_chemical_formula_sum            'C24 H68 N6 Rb2 Si4'
_chemical_formula_weight         724.14

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'
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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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                   22.5359(18)
_cell_length_b                   9.0412(7)
_cell_length_c                   21.0299(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.682(4)
_cell_angle_gamma                90
_cell_volume                     4280.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    11214
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      25.68

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4438
_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            11214
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.68
_reflns_number_total             3954
_reflns_number_gt                2557
_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)+(0.0337P)²+29.6201P] 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         3954
_refine_ls_number_parameters     188
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.003
_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 0.31463(3) 0.69479(9) 0.44022(3) 0.0624(3) Uani 1 1 d . . .
Si1 Si 0.31171(9) 0.5463(3) 0.60742(11) 0.0679(6) Uani 1 1 d . . .
Si2 Si 0.35218(10) 0.8646(3) 0.60768(11) 0.0741(7) Uani 1 1 d . . .
N1 N 0.3148(2) 0.7179(7) 0.5792(3) 0.0632(16) Uani 1 1 d . . .
N2 N 0.3963(3) 0.4368(9) 0.3929(4) 0.093(2) Uani 1 1 d . A .
N3 N 0.4151(3) 0.7559(9) 0.3493(4) 0.085(2) Uani 1 1 d . A .
C1 C 0.2717(5) 0.4218(11) 0.5490(6) 0.125(4) Uani 1 1 d . . .
H1A H 0.2698 0.3229 0.5665 0.187 Uiso 1 1 calc R A .
H1B H 0.2927 0.4192 0.5098 0.187 Uiso 1 1 calc R . .
H1C H 0.2317 0.4588 0.5402 0.187 Uiso 1 1 calc R . .
C2 C 0.3855(4) 0.4554(11) 0.6273(5) 0.094(3) Uani 1 1 d . . .
H2A H 0.3796 0.3502 0.6335 0.142 Uiso 1 1 calc R A .
H2B H 0.4031 0.4984 0.6660 0.142 Uiso 1 1 calc R . .
H2C H 0.4117 0.4707 0.5927 0.142 Uiso 1 1 calc R . .
C3 C 0.2703(5) 0.5230(16) 0.6815(5) 0.143(5) Uani 1 1 d . . .
H3A H 0.2759 0.4232 0.6976 0.215 Uiso 1 1 calc R A .
H3B H 0.2283 0.5406 0.6722 0.215 Uiso 1 1 calc R . .
H3C H 0.2851 0.5932 0.7133 0.215 Uiso 1 1 calc R . .
C4 C 0.4093(5) 0.8320(12) 0.6746(5) 0.121(4) Uani 1 1 d . . .
H4A H 0.4294 0.9242 0.6853 0.182 Uiso 1 1 calc R A .
H4B H 0.4380 0.7597 0.6614 0.182 Uiso 1 1 calc R . .
H4C H 0.3898 0.7954 0.7116 0.182 Uiso 1 1 calc R . .
C5 C 0.3016(5) 1.0125(10) 0.6386(5) 0.106(3) Uani 1 1 d . . .
H5A H 0.3251 1.0974 0.6525 0.159 Uiso 1 1 calc R A .
H5B H 0.2806 0.9736 0.6742 0.159 Uiso 1 1 calc R . .
H5C H 0.2732 1.0423 0.6050 0.159 Uiso 1 1 calc R . .
C6 C 0.3939(5) 0.9618(14) 0.5449(5) 0.130(4) Uani 1 1 d . . .
H6A H 0.4115 1.0516 0.5625 0.195 Uiso 1 1 calc R A .
H6B H 0.3668 0.9865 0.5093 0.195 Uiso 1 1 calc R . .
H6C H 0.4250 0.8975 0.5304 0.195 Uiso 1 1 calc R . .
C7 C 0.4179(16) 0.330(4) 0.4434(17) 0.141(7) Uani 0.418(14) 1 d PU A 1
H7A H 0.3844 0.2929 0.4659 0.211 Uiso 0.418(14) 1 calc PR A 1
H7B H 0.4453 0.3801 0.4732 0.211 Uiso 0.418(14) 1 calc PR A 1
H7C H 0.4381 0.2483 0.4238 0.211 Uiso 0.418(14) 1 calc PR A 1
C8 C 0.3516(18) 0.341(5) 0.3550(18) 0.127(7) Uani 0.418(14) 1 d PU A 1
H8A H 0.3197 0.3125 0.3820 0.191 Uiso 0.418(14) 1 calc PR A 1
H8B H 0.3713 0.2530 0.3401 0.191 Uiso 0.418(14) 1 calc PR A 1
H8C H 0.3353 0.3965 0.3188 0.191 Uiso 0.418(14) 1 calc PR A 1
C9 C 0.4465(12) 0.490(3) 0.3606(14) 0.093(5) Uani 0.418(14) 1 d PU A 1
H9A H 0.4781 0.5099 0.3929 0.111 Uiso 0.418(14) 1 calc PR A 1
H9B H 0.4604 0.4081 0.3343 0.111 Uiso 0.418(14) 1 calc PR A 1
C10 C 0.4418(13) 0.596(4) 0.3272(14) 0.085(5) Uani 0.418(14) 1 d PU A 1
H10A H 0.4176 0.5658 0.2895 0.102 Uiso 0.418(14) 1 calc PR A 1
H10B H 0.4817 0.6166 0.3126 0.102 Uiso 0.418(14) 1 calc PR A 1
C11 C 0.3972(15) 0.836(4) 0.3000(17) 0.114(6) Uani 0.418(14) 1 d PU A 1
H11A H 0.3645 0.7867 0.2772 0.171 Uiso 0.418(14) 1 calc PR A 1
H11B H 0.4298 0.8490 0.2719 0.171 Uiso 0.418(14) 1 calc PR A 1
H11C H 0.3841 0.9322 0.3145 0.171 Uiso 0.418(14) 1 calc PR A 1
C12 C 0.4641(14) 0.822(4) 0.3868(16) 0.131(6) Uani 0.418(14) 1 d PU A 1
H12A H 0.4752 0.7571 0.4223 0.197 Uiso 0.418(14) 1 calc PR A 1
H12B H 0.4521 0.9170 0.4029 0.197 Uiso 0.418(14) 1 calc PR A 1
H12C H 0.4979 0.8344 0.3604 0.197 Uiso 0.418(14) 1 calc PR A 1
C7A C 0.4382(11) 0.421(3) 0.4452(12) 0.141(7) Uani 0.582(14) 1 d PU A 2
H7AA H 0.4584 0.5150 0.4529 0.211 Uiso 0.582(14) 1 calc PR A 2
H7AB H 0.4671 0.3462 0.4354 0.211 Uiso 0.582(14) 1 calc PR A 2
H7AC H 0.4178 0.3927 0.4828 0.211 Uiso 0.582(14) 1 calc PR A 2
C8A C 0.3648(13) 0.312(3) 0.3776(13) 0.127(7) Uani 0.582(14) 1 d PU A 2
H8AA H 0.3374 0.3329 0.3417 0.191 Uiso 0.582(14) 1 calc PR A 2
H8AB H 0.3426 0.2817 0.4138 0.191 Uiso 0.582(14) 1 calc PR A 2
H8AC H 0.3918 0.2342 0.3664 0.191 Uiso 0.582(14) 1 calc PR A 2
C9A C 0.4237(9) 0.491(2) 0.3320(10) 0.093(5) Uani 0.582(14) 1 d PU A 2
H9AA H 0.3927 0.5010 0.2980 0.111 Uiso 0.582(14) 1 calc PR A 2
H9AB H 0.4530 0.4191 0.3183 0.111 Uiso 0.582(14) 1 calc PR A 2
C10A C 0.4561(8) 0.652(2) 0.3452(10) 0.085(5) Uani 0.582(14) 1 d PU A 2
H10C H 0.4805 0.6474 0.3849 0.102 Uiso 0.582(14) 1 calc PR A 2
H10D H 0.4820 0.6747 0.3104 0.102 Uiso 0.582(14) 1 calc PR A 2
C11A C 0.3795(10) 0.778(3) 0.2857(11) 0.114(6) Uani 0.582(14) 1 d PU A 2
H11D H 0.3501 0.8552 0.2905 0.171 Uiso 0.582(14) 1 calc PR A 2
H11E H 0.3597 0.6864 0.2735 0.171 Uiso 0.582(14) 1 calc PR A 2
H11F H 0.4063 0.8065 0.2530 0.171 Uiso 0.582(14) 1 calc PR A 2
C12A C 0.4412(10) 0.906(3) 0.3631(12) 0.131(6) Uani 0.582(14) 1 d PU A 2
H12D H 0.4095 0.9780 0.3657 0.197 Uiso 0.582(14) 1 calc PR A 2
H12E H 0.4669 0.9338 0.3293 0.197 Uiso 0.582(14) 1 calc PR A 2
H12F H 0.4641 0.9032 0.4033 0.197 Uiso 0.582(14) 1 calc PR A 2


_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 2.931(6) . ?
Rb1 N1 3.031(6) 7_566 ?
Rb1 N3 3.081(7) . ?
Rb1 N2 3.161(7) . ?
Rb1 C5 3.566(10) 7_566 ?
Rb1 C11A 3.70(2) . ?
Rb1 C7A 3.72(3) . ?
Rb1 Si1 3.767(2) . ?
Rb1 Si1 3.785(2) 7_566 ?
Rb1 Si2 3.883(2) 7_566 ?
Rb1 Si2 3.898(2) . ?
Rb1 Rb1 4.0606(13) 7_566 ?
Si1 N1 1.664(7) . ?
Si1 C3 1.866(9) . ?
Si1 C1 1.867(10) . ?
Si1 C2 1.884(8) . ?
Si1 Rb1 3.785(2) 7_566 ?
Si2 N1 1.667(6) . ?
Si2 C6 1.875(10) . ?
Si2 C4 1.886(9) . ?
Si2 C5 1.892(9) . ?
Si2 Rb1 3.883(2) 7_566 ?
N1 Rb1 3.031(6) 7_566 ?
N2 C8A 1.36(3) . ?
N2 C7A 1.42(2) . ?
N2 C9 1.43(3) . ?
N2 C7 1.50(3) . ?
N2 C9A 1.53(2) . ?
N2 C8 1.53(4) . ?
N3 C11 1.31(3) . ?
N3 C10A 1.326(19) . ?
N3 C12 1.46(3) . ?
N3 C12A 1.50(2) . ?
N3 C11A 1.54(2) . ?
N3 C10 1.64(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.19(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A H7AC 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C9A C10A 1.64(3) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C10A H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C11A H11D 0.9700 . ?
C11A H11E 0.9700 . ?
C11A H11F 0.9700 . ?
C12A H12D 0.9700 . ?
C12A H12E 0.9700 . ?
C12A H12F 0.9700 . ?

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 N1 94.16(15) . 7_566 ?
N1 Rb1 N3 129.77(19) . . ?
N1 Rb1 N3 126.86(19) 7_566 . ?
N1 Rb1 N2 113.1(2) . . ?
N1 Rb1 N2 136.1(2) 7_566 . ?
N3 Rb1 N2 58.8(2) . . ?
N1 Rb1 C5 117.9(2) . 7_566 ?
N1 Rb1 C5 52.60(19) 7_566 7_566 ?
N3 Rb1 C5 110.5(2) . 7_566 ?
N2 Rb1 C5 83.8(2) . 7_566 ?
N1 Rb1 C11A 151.5(4) . . ?
N1 Rb1 C11A 104.2(4) 7_566 . ?
N3 Rb1 C11A 24.1(4) . . ?
N2 Rb1 C11A 67.3(4) . . ?
C5 Rb1 C11A 90.6(4) 7_566 . ?
N1 Rb1 C7A 93.1(4) . . ?
N1 Rb1 C7A 153.0(4) 7_566 . ?
N3 Rb1 C7A 64.3(4) . . ?
N2 Rb1 C7A 22.0(4) . . ?
C5 Rb1 C7A 101.3(4) 7_566 . ?
C11A Rb1 C7A 80.4(5) . . ?
N1 Rb1 Si1 25.00(13) . . ?
N1 Rb1 Si1 99.21(12) 7_566 . ?
N3 Rb1 Si1 133.53(16) . . ?
N2 Rb1 Si1 93.81(16) . . ?
C5 Rb1 Si1 101.66(18) 7_566 . ?
C11A Rb1 Si1 156.4(4) . . ?
C7A Rb1 Si1 77.5(4) . . ?
N1 Rb1 Si1 100.70(12) . 7_566 ?
N1 Rb1 Si1 25.30(12) 7_566 7_566 ?
N3 Rb1 Si1 106.87(16) . 7_566 ?
N2 Rb1 Si1 144.61(17) . 7_566 ?
C5 Rb1 Si1 71.03(16) 7_566 7_566 ?
C11A Rb1 Si1 88.0(4) . 7_566 ?
C7A Rb1 Si1 166.2(4) . 7_566 ?
Si1 Rb1 Si1 114.95(4) . 7_566 ?
N1 Rb1 Si2 102.99(12) . 7_566 ?
N1 Rb1 Si2 24.10(12) 7_566 7_566 ?
N3 Rb1 Si2 126.46(15) . 7_566 ?
N2 Rb1 Si2 112.78(16) . 7_566 ?
C5 Rb1 Si2 29.02(15) 7_566 7_566 ?
C11A Rb1 Si2 102.6(3) . 7_566 ?
C7A Rb1 Si2 129.0(4) . 7_566 ?
Si1 Rb1 Si2 97.69(5) . 7_566 ?
Si1 Rb1 Si2 46.36(5) 7_566 7_566 ?
N1 Rb1 Si2 23.17(12) . . ?
N1 Rb1 Si2 100.74(12) 7_566 . ?
N3 Rb1 Si2 110.82(15) . . ?
N2 Rb1 Si2 118.03(17) . . ?
C5 Rb1 Si2 138.65(17) 7_566 . ?
C11A Rb1 Si2 129.4(4) . . ?
C7A Rb1 Si2 96.1(4) . . ?
Si1 Rb1 Si2 46.36(5) . . ?
Si1 Rb1 Si2 97.14(5) 7_566 . ?
Si2 Rb1 Si2 117.09(4) 7_566 . ?
N1 Rb1 Rb1 48.11(11) . 7_566 ?
N1 Rb1 Rb1 46.05(11) 7_566 7_566 ?
N3 Rb1 Rb1 155.43(16) . 7_566 ?
N2 Rb1 Rb1 145.23(15) . 7_566 ?
C5 Rb1 Rb1 83.37(16) 7_566 7_566 ?
C11A Rb1 Rb1 144.9(4) . 7_566 ?
C7A Rb1 Rb1 134.7(4) . 7_566 ?
Si1 Rb1 Rb1 57.68(4) . 7_566 ?
Si1 Rb1 Rb1 57.27(4) 7_566 7_566 ?
Si2 Rb1 Rb1 58.73(4) 7_566 7_566 ?
Si2 Rb1 Rb1 58.36(4) . 7_566 ?
N1 Si1 C3 115.7(5) . . ?
N1 Si1 C1 110.8(4) . . ?
C3 Si1 C1 103.7(6) . . ?
N1 Si1 C2 115.8(4) . . ?
C3 Si1 C2 103.7(5) . . ?
C1 Si1 C2 106.1(5) . . ?
N1 Si1 Rb1 48.1(2) . . ?
C3 Si1 Rb1 148.3(4) . . ?
C1 Si1 Rb1 68.2(3) . . ?
C2 Si1 Rb1 108.0(3) . . ?
N1 Si1 Rb1 51.1(2) . 7_566 ?
C3 Si1 Rb1 83.7(4) . 7_566 ?
C1 Si1 Rb1 82.2(4) . 7_566 ?
C2 Si1 Rb1 166.8(3) . 7_566 ?
Rb1 Si1 Rb1 65.05(4) . 7_566 ?
N1 Si2 C6 112.5(4) . . ?
N1 Si2 C4 117.3(4) . . ?
C6 Si2 C4 104.6(5) . . ?
N1 Si2 C5 112.5(4) . . ?
C6 Si2 C5 104.0(5) . . ?
C4 Si2 C5 104.7(5) . . ?
N1 Si2 Rb1 47.9(2) . 7_566 ?
C6 Si2 Rb1 113.2(4) . 7_566 ?
C4 Si2 Rb1 142.2(4) . 7_566 ?
C5 Si2 Rb1 66.1(3) . 7_566 ?
N1 Si2 Rb1 43.8(2) . . ?
C6 Si2 Rb1 69.1(3) . . ?
C4 Si2 Rb1 136.4(4) . . ?
C5 Si2 Rb1 118.7(3) . . ?
Rb1 Si2 Rb1 62.91(4) 7_566 . ?
Si1 N1 Si2 130.0(4) . . ?
Si1 N1 Rb1 106.9(3) . . ?
Si2 N1 Rb1 113.1(3) . . ?
Si1 N1 Rb1 103.6(3) . 7_566 ?
Si2 N1 Rb1 108.0(3) . 7_566 ?
Rb1 N1 Rb1 85.84(15) . 7_566 ?
C8A N2 C7A 115.1(16) . . ?
C8A N2 C9 125.4(18) . . ?
C7A N2 C9 83.6(15) . . ?
C8A N2 C7 77.6(17) . . ?
C7A N2 C7 37.6(15) . . ?
C9 N2 C7 108.3(18) . . ?
C8A N2 C9A 107.1(15) . . ?
C7A N2 C9A 113.5(13) . . ?
C9 N2 C9A 30.0(12) . . ?
C7 N2 C9A 132.0(17) . . ?
C8A N2 C8 23(2) . . ?
C7A N2 C8 138(2) . . ?
C9 N2 C8 117(2) . . ?
C7 N2 C8 101(2) . . ?
C9A N2 C8 91.6(17) . . ?
C8A N2 Rb1 112.3(13) . . ?
C7A N2 Rb1 101.8(11) . . ?
C9 N2 Rb1 112.9(12) . . ?
C7 N2 Rb1 115.3(14) . . ?
C9A N2 Rb1 106.9(9) . . ?
C8 N2 Rb1 101.7(16) . . ?
C11 N3 C10A 122.1(18) . . ?
C11 N3 C12 113.6(19) . . ?
C10A N3 C12 79.1(15) . . ?
C11 N3 C12A 75.9(16) . . ?
C10A N3 C12A 112.8(12) . . ?
C12 N3 C12A 41.0(13) . . ?
C11 N3 C11A 27.7(17) . . ?
C10A N3 C11A 111.9(14) . . ?
C12 N3 C11A 140.4(17) . . ?
C12A N3 C11A 103.6(14) . . ?
C11 N3 C10 111.5(19) . . ?
C10A N3 C10 24.3(13) . . ?
C12 N3 C10 103.4(17) . . ?
C12A N3 C10 134.8(14) . . ?
C11A N3 C10 93.0(14) . . ?
C11 N3 Rb1 112.4(15) . . ?
C10A N3 Rb1 116.5(9) . . ?
C12 N3 Rb1 107.3(13) . . ?
C12A N3 Rb1 109.5(9) . . ?
C11A N3 Rb1 101.2(9) . . ?
C10 N3 Rb1 108.0(10) . . ?
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 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 120(3) . . ?
C10 C9 H9A 107.3 . . ?
N2 C9 H9A 107.3 . . ?
C10 C9 H9B 107.3 . . ?
N2 C9 H9B 107.3 . . ?
H9A C9 H9B 106.9 . . ?
C9 C10 N3 125(2) . . ?
C9 C10 H10A 106.2 . . ?
N3 C10 H10A 106.2 . . ?
C9 C10 H10B 106.2 . . ?
N3 C10 H10B 106.2 . . ?
H10A C10 H10B 106.4 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C7A Rb1 56.2(9) . . ?
N2 C7A H7AA 109.5 . . ?
Rb1 C7A H7AA 76.7 . . ?
N2 C7A H7AB 109.5 . . ?
Rb1 C7A H7AB 165.6 . . ?
H7AA C7A H7AB 109.5 . . ?
N2 C7A H7AC 109.5 . . ?
Rb1 C7A H7AC 79.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N2 C8A H8AA 109.5 . . ?
N2 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
N2 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N2 C9A C10A 109.6(14) . . ?
N2 C9A H9AA 109.7 . . ?
C10A C9A H9AA 109.7 . . ?
N2 C9A H9AB 109.7 . . ?
C10A C9A H9AB 109.7 . . ?
H9AA C9A H9AB 108.2 . . ?
N3 C10A C9A 109.6(15) . . ?
N3 C10A H10C 109.8 . . ?
C9A C10A H10C 109.8 . . ?
N3 C10A H10D 109.8 . . ?
C9A C10A H10D 109.8 . . ?
H10C C10A H10D 108.2 . . ?
N3 C11A Rb1 54.7(8) . . ?
N3 C11A H11D 109.5 . . ?
Rb1 C11A H11D 75.8 . . ?
N3 C11A H11E 109.5 . . ?
Rb1 C11A H11E 82.1 . . ?
H11D C11A H11E 109.5 . . ?
N3 C11A H11F 109.5 . . ?
Rb1 C11A H11F 163.7 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N3 C12A H12D 109.5 . . ?
N3 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
N3 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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_FO6490
_database_code_depnum_ccdc_archive 'CCDC 1907130'
_audit_update_record             
;
2019-05-07 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H49 Mg N3 O Si4'
_chemical_formula_sum            'C17 H49 Mg N3 O Si4'
_chemical_formula_weight         448.26

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'
Mg Mg 0.0486 0.0363 '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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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                   8.8108(2)
_cell_length_b                   16.9986(4)
_cell_length_c                   19.5944(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.657(1)
_cell_angle_gamma                90
_cell_volume                     2874.15(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    10702
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6931
_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            10702
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         27.46
_reflns_number_total             3303
_reflns_number_gt                2867
_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)+(0.0391P)²+3.7382P] 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         3303
_refine_ls_number_parameters     176
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003

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
Mg1 Mg 0.5000 0.54801(4) 0.7500 0.02095(18) Uani 1 2 d S . .
Si1 Si 0.52788(6) 0.67378(3) 0.63443(3) 0.03028(14) Uani 1 1 d . . .
Si2 Si 0.23295(7) 0.58288(4) 0.61043(3) 0.03848(16) Uani 1 1 d . . .
N1 N 0.41077(17) 0.60399(9) 0.66016(7) 0.0272(3) Uani 1 1 d . A .
C1 C 0.5556(4) 0.66140(14) 0.54242(12) 0.0585(7) Uani 1 1 d . B .
H1A H 0.6261 0.7022 0.5319 0.088 Uiso 1 1 calc R . .
H1B H 0.4553 0.6662 0.5102 0.088 Uiso 1 1 calc R . .
H1C H 0.5999 0.6094 0.5372 0.088 Uiso 1 1 calc R . .
C2 C 0.4597(3) 0.77789(12) 0.64105(11) 0.0426(5) Uani 1 1 d . B .
H2A H 0.5349 0.8143 0.6277 0.064 Uiso 1 1 calc R . .
H2B H 0.4498 0.7887 0.6891 0.064 Uiso 1 1 calc R . .
H2C H 0.3588 0.7849 0.6097 0.064 Uiso 1 1 calc R . .
C3 C 0.7280(2) 0.67093(12) 0.69052(12) 0.0422(5) Uani 1 1 d . B .
H3A H 0.7938 0.7097 0.6735 0.063 Uiso 1 1 calc R . .
H3B H 0.7722 0.6183 0.6885 0.063 Uiso 1 1 calc R . .
H3C H 0.7222 0.6833 0.7388 0.063 Uiso 1 1 calc R . .
C4 C 0.1064(9) 0.6763(5) 0.5799(5) 0.0569(19) Uani 0.52(2) 1 d P A 1
H4A H 0.0065 0.6599 0.5518 0.085 Uiso 0.52(2) 1 calc PR A 1
H4B H 0.1604 0.7100 0.5520 0.085 Uiso 0.52(2) 1 calc PR A 1
H4C H 0.0892 0.7055 0.6208 0.085 Uiso 0.52(2) 1 calc PR A 1
C5 C 0.2223(10) 0.5259(8) 0.5284(5) 0.058(2) Uani 0.52(2) 1 d P A 1
H5A H 0.1135 0.5184 0.5057 0.087 Uiso 0.52(2) 1 calc PR A 1
H5B H 0.2716 0.4745 0.5393 0.087 Uiso 0.52(2) 1 calc PR A 1
H5C H 0.2761 0.5548 0.4971 0.087 Uiso 0.52(2) 1 calc PR A 1
C4A C 0.1503(15) 0.6609(7) 0.5520(8) 0.078(4) Uani 0.48(2) 1 d P A 2
H4AA H 0.0489 0.6444 0.5255 0.117 Uiso 0.48(2) 1 calc PR A 2
H4AB H 0.2192 0.6726 0.5198 0.117 Uiso 0.48(2) 1 calc PR A 2
H4AC H 0.1380 0.7081 0.5790 0.117 Uiso 0.48(2) 1 calc PR A 2
C5A C 0.2668(14) 0.4948(7) 0.5527(7) 0.065(3) Uani 0.48(2) 1 d P A 2
H5AA H 0.1683 0.4796 0.5226 0.097 Uiso 0.48(2) 1 calc PR A 2
H5AB H 0.3084 0.4502 0.5824 0.097 Uiso 0.48(2) 1 calc PR A 2
H5AC H 0.3408 0.5099 0.5238 0.097 Uiso 0.48(2) 1 calc PR A 2
C6 C 0.0957(3) 0.53883(19) 0.65997(13) 0.0595(7) Uani 1 1 d . A .
H6A H 0.1400 0.4902 0.6825 0.089 Uiso 1 1 calc R . .
H6B H -0.0024 0.5269 0.6280 0.089 Uiso 1 1 calc R . .
H6C H 0.0769 0.5761 0.6956 0.089 Uiso 1 1 calc R . .
O1 O 0.3668(16) 0.4617(11) 0.7854(5) 0.0239(9) Uani 0.25 1 d P B -1
N2 N 0.5902(15) 0.4295(10) 0.7057(7) 0.0239(9) Uani 0.25 1 d PD B -1
C7 C 0.3126(18) 0.4530(11) 0.8426(8) 0.0301(10) Uani 0.25 1 d P B -1
H7A H 0.3219 0.5028 0.8682 0.045 Uiso 0.25 1 calc PR B -1
H7B H 0.3721 0.4122 0.8717 0.045 Uiso 0.25 1 calc PR B -1
H7C H 0.2034 0.4374 0.8305 0.045 Uiso 0.25 1 calc PR B -1
C8 C 0.3846(14) 0.3775(7) 0.7544(6) 0.0322(11) Uani 0.25 1 d PD B -1
H8A H 0.4648 0.3463 0.7856 0.039 Uiso 0.25 1 calc PR B -1
H8B H 0.2853 0.3484 0.7463 0.039 Uiso 0.25 1 calc PR B -1
C9 C 0.4340(17) 0.3966(8) 0.6856(6) 0.0322(11) Uani 0.25 1 d PD B -1
H9A H 0.4348 0.3484 0.6573 0.039 Uiso 0.25 1 calc PR B -1
H9B H 0.3624 0.4353 0.6583 0.039 Uiso 0.25 1 calc PR B -1
C10 C 0.6927(17) 0.3853(9) 0.7596(7) 0.0301(10) Uani 0.25 1 d P B -1
H10A H 0.7960 0.4092 0.7686 0.045 Uiso 0.25 1 calc PR B -1
H10B H 0.6996 0.3308 0.7443 0.045 Uiso 0.25 1 calc PR B -1
H10C H 0.6515 0.3861 0.8025 0.045 Uiso 0.25 1 calc PR B -1
C11 C 0.676(2) 0.4537(19) 0.6471(7) 0.0301(10) Uani 0.25 1 d PD B -1
H11A H 0.6266 0.5007 0.6234 0.045 Uiso 0.25 1 calc PR B -1
H11B H 0.6701 0.4106 0.6135 0.045 Uiso 0.25 1 calc PR B -1
H11C H 0.7845 0.4651 0.6675 0.045 Uiso 0.25 1 calc PR B -1
O1A O 0.6102(16) 0.4508(12) 0.7153(6) 0.0239(9) Uani 0.25 1 d PD B -2
N2A N 0.4070(19) 0.4426(12) 0.7947(9) 0.0239(9) Uani 0.25 1 d PD B -2
C7A C 0.643(3) 0.4408(9) 0.6420(8) 0.0301(10) Uani 0.25 1 d PD B -2
H7AA H 0.5671 0.4708 0.6086 0.045 Uiso 0.25 1 calc PR B -2
H7AB H 0.6362 0.3850 0.6292 0.045 Uiso 0.25 1 calc PR B -2
H7AC H 0.7476 0.4602 0.6412 0.045 Uiso 0.25 1 calc PR B -2
C8A C 0.6442(15) 0.3827(11) 0.7520(9) 0.0322(11) Uani 0.25 1 d P B -2
H8AA H 0.7568 0.3785 0.7711 0.039 Uiso 0.25 1 calc PR B -2
H8AB H 0.6105 0.3364 0.7221 0.039 Uiso 0.25 1 calc PR B -2
C9A C 0.5523(17) 0.3890(8) 0.8110(7) 0.0322(11) Uani 0.25 1 d PD B -2
H9AA H 0.6225 0.4094 0.8533 0.039 Uiso 0.25 1 calc PR B -2
H9AB H 0.5194 0.3356 0.8219 0.039 Uiso 0.25 1 calc PR B -2
C10A C 0.2861(16) 0.3882(6) 0.7535(6) 0.0301(10) Uani 0.25 1 d P B -2
H10D H 0.3068 0.3809 0.7066 0.045 Uiso 0.25 1 calc PR B -2
H10E H 0.1830 0.4114 0.7501 0.045 Uiso 0.25 1 calc PR B -2
H10F H 0.2903 0.3372 0.7771 0.045 Uiso 0.25 1 calc PR B -2
C11A C 0.352(3) 0.4553(12) 0.8642(10) 0.0301(10) Uani 0.25 1 d PD B -2
H11D H 0.4286 0.4871 0.8957 0.045 Uiso 0.25 1 calc PR B -2
H11E H 0.3409 0.4042 0.8858 0.045 Uiso 0.25 1 calc PR B -2
H11F H 0.2520 0.4825 0.8550 0.045 Uiso 0.25 1 calc PR B -2


_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
Mg1 N1 2.0158(14) . ?
Mg1 N1 2.0158(15) 2_656 ?
Mg1 O1A 2.098(19) 2_656 ?
Mg1 O1A 2.098(18) . ?
Mg1 O1 2.08(2) . ?
Mg1 O1 2.08(2) 2_656 ?
Mg1 N2A 2.22(2) . ?
Mg1 N2A 2.22(2) 2_656 ?
Mg1 N2 2.392(18) 2_656 ?
Mg1 N2 2.392(18) . ?
Mg1 C9 2.873(15) . ?
Mg1 C9 2.873(15) 2_656 ?
Si1 N1 1.7136(16) . ?
Si1 C1 1.879(2) . ?
Si1 C3 1.880(2) . ?
Si1 C2 1.882(2) . ?
Si2 N1 1.7076(16) . ?
Si2 C4A 1.806(8) . ?
Si2 C6 1.855(3) . ?
Si2 C5 1.863(6) . ?
Si2 C5A 1.936(8) . ?
Si2 C4 1.962(7) . ?
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 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O1 C7 1.312(14) . ?
O1 C8 1.575(19) . ?
N2 C10 1.45(2) . ?
N2 C9 1.464(13) . ?
N2 C11 1.5500(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.5322(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O1A C8A 1.36(3) . ?
O1A C7A 1.5327(10) . ?
N2A C10A 1.51(2) . ?
N2A C11A 1.5498(10) . ?
N2A C9A 1.5509(10) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.544(15) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 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 Mg1 N1 123.67(9) . 2_656 ?
N1 Mg1 O1A 122.0(4) . 2_656 ?
N1 Mg1 O1A 102.3(4) 2_656 2_656 ?
N1 Mg1 O1A 102.3(4) . . ?
N1 Mg1 O1A 122.0(4) 2_656 . ?
O1A Mg1 O1A 76.1(8) 2_656 . ?
N1 Mg1 O1 118.5(3) . . ?
N1 Mg1 O1 100.8(3) 2_656 . ?
O1A Mg1 O1 7.6(6) 2_656 . ?
O1A Mg1 O1 83.2(3) . . ?
N1 Mg1 O1 100.8(3) . 2_656 ?
N1 Mg1 O1 118.5(3) 2_656 2_656 ?
O1A Mg1 O1 83.2(2) 2_656 2_656 ?
O1A Mg1 O1 7.6(6) . 2_656 ?
O1 Mg1 O1 90.5(5) . 2_656 ?
N1 Mg1 N2A 127.9(5) . . ?
N1 Mg1 N2A 98.4(5) 2_656 . ?
O1A Mg1 N2A 6.1(7) 2_656 . ?
O1A Mg1 N2A 74.0(3) . . ?
O1 Mg1 N2A 12.5(3) . . ?
O1 Mg1 N2A 80.8(6) 2_656 . ?
N1 Mg1 N2A 98.4(5) . 2_656 ?
N1 Mg1 N2A 127.9(5) 2_656 2_656 ?
O1A Mg1 N2A 74.0(3) 2_656 2_656 ?
O1A Mg1 N2A 6.1(7) . 2_656 ?
O1 Mg1 N2A 80.8(6) . 2_656 ?
O1 Mg1 N2A 12.5(3) 2_656 2_656 ?
N2A Mg1 N2A 72.5(8) . 2_656 ?
N1 Mg1 N2 128.0(3) . 2_656 ?
N1 Mg1 N2 100.4(3) 2_656 2_656 ?
O1A Mg1 N2 8.0(4) 2_656 2_656 ?
O1A Mg1 N2 70.4(5) . 2_656 ?
O1 Mg1 N2 15.3(4) . 2_656 ?
O1 Mg1 N2 77.2(4) 2_656 2_656 ?
N2A Mg1 N2 3.6(6) . 2_656 ?
N2A Mg1 N2 68.9(3) 2_656 2_656 ?
N1 Mg1 N2 100.4(3) . . ?
N1 Mg1 N2 128.0(3) 2_656 . ?
O1A Mg1 N2 70.4(5) 2_656 . ?
O1A Mg1 N2 8.0(4) . . ?
O1 Mg1 N2 77.2(4) . . ?
O1 Mg1 N2 15.3(4) 2_656 . ?
N2A Mg1 N2 68.9(3) . . ?
N2A Mg1 N2 3.6(6) 2_656 . ?
N2 Mg1 N2 65.3(6) 2_656 . ?
N1 Mg1 C9 91.8(3) . . ?
N1 Mg1 C9 144.6(3) 2_656 . ?
O1A Mg1 C9 51.0(5) 2_656 . ?
O1A Mg1 C9 38.6(3) . . ?
O1 Mg1 C9 55.8(3) . . ?
O1 Mg1 C9 45.6(4) 2_656 . ?
N2A Mg1 C9 52.6(5) . . ?
N2A Mg1 C9 33.2(6) 2_656 . ?
N2 Mg1 C9 49.6(4) 2_656 . ?
N2 Mg1 C9 30.6(3) . . ?
N1 Mg1 C9 144.6(3) . 2_656 ?
N1 Mg1 C9 91.8(3) 2_656 2_656 ?
O1A Mg1 C9 38.6(3) 2_656 2_656 ?
O1A Mg1 C9 51.0(5) . 2_656 ?
O1 Mg1 C9 45.6(4) . 2_656 ?
O1 Mg1 C9 55.8(3) 2_656 2_656 ?
N2A Mg1 C9 33.2(6) . 2_656 ?
N2A Mg1 C9 52.6(5) 2_656 2_656 ?
N2 Mg1 C9 30.6(3) 2_656 2_656 ?
N2 Mg1 C9 49.6(4) . 2_656 ?
C9 Mg1 C9 52.8(5) . 2_656 ?
N1 Si1 C1 114.05(10) . . ?
N1 Si1 C3 111.06(8) . . ?
C1 Si1 C3 105.63(12) . . ?
N1 Si1 C2 114.27(9) . . ?
C1 Si1 C2 106.06(10) . . ?
C3 Si1 C2 105.00(10) . . ?
N1 Si1 Mg1 35.13(5) . . ?
C1 Si1 Mg1 130.98(8) . . ?
C3 Si1 Mg1 76.30(6) . . ?
C2 Si1 Mg1 120.98(7) . . ?
N1 Si2 C4A 114.4(3) . . ?
N1 Si2 C6 113.98(9) . . ?
C4A Si2 C6 114.0(6) . . ?
N1 Si2 C5 118.8(3) . . ?
C4A Si2 C5 83.8(4) . . ?
C6 Si2 C5 108.5(3) . . ?
N1 Si2 C5A 105.3(4) . . ?
C4A Si2 C5A 106.7(4) . . ?
C6 Si2 C5A 100.8(3) . . ?
C5 Si2 C5A 23.1(3) . . ?
N1 Si2 C4 113.8(3) . . ?
C4A Si2 C4 23.3(5) . . ?
C6 Si2 C4 95.5(3) . . ?
C5 Si2 C4 103.4(3) . . ?
C5A Si2 C4 126.4(4) . . ?
Si2 N1 Si1 121.01(9) . . ?
Si2 N1 Mg1 123.37(8) . . ?
Si1 N1 Mg1 115.59(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 C4A H4AA 109.5 . . ?
Si2 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
Si2 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si2 C5A H5AA 109.5 . . ?
Si2 C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
Si2 C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 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 . . ?
C7 O1 C8 108.0(16) . . ?
C7 O1 Mg1 133.7(14) . . ?
C8 O1 Mg1 113.9(7) . . ?
C10 N2 C9 114.2(12) . . ?
C10 N2 C11 110.6(13) . . ?
C9 N2 C11 118.3(12) . . ?
C10 N2 Mg1 112.0(9) . . ?
C9 N2 Mg1 93.2(9) . . ?
C11 N2 Mg1 107.0(15) . . ?
C9 C8 O1 102.4(10) . . ?
C9 C8 H8A 111.3 . . ?
O1 C8 H8A 111.3 . . ?
C9 C8 H8B 111.3 . . ?
O1 C8 H8B 111.3 . . ?
H8A C8 H8B 109.2 . . ?
N2 C9 C8 105.3(12) . . ?
N2 C9 Mg1 56.2(7) . . ?
C8 C9 Mg1 82.6(8) . . ?
N2 C9 H9A 110.7 . . ?
C8 C9 H9A 110.7 . . ?
Mg1 C9 H9A 164.4 . . ?
N2 C9 H9B 110.7 . . ?
C8 C9 H9B 110.7 . . ?
Mg1 C9 H9B 72.1 . . ?
H9A C9 H9B 108.8 . . ?
C8A O1A C7A 109.6(14) . . ?
C8A O1A Mg1 124.4(9) . . ?
C7A O1A Mg1 125.4(13) . . ?
C10A N2A C11A 104.0(13) . . ?
C10A N2A C9A 102.4(14) . . ?
C11A N2A C9A 107.0(14) . . ?
C10A N2A Mg1 123.9(10) . . ?
C11A N2A Mg1 116.1(14) . . ?
C9A N2A Mg1 101.5(11) . . ?
O1A C7A H7AA 109.5 . . ?
O1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
O1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1A C8A C9A 104.1(14) . . ?
O1A C8A H8AA 110.9 . . ?
C9A C8A H8AA 111.0 . . ?
O1A C8A H8AB 110.9 . . ?
C9A C8A H8AB 110.9 . . ?
H8AA C8A H8AB 109.0 . . ?
C8A C9A N2A 115.0(14) . . ?
C8A C9A H9AA 108.5 . . ?
N2A C9A H9AA 108.5 . . ?
C8A C9A H9AB 108.5 . . ?
N2A C9A H9AB 108.5 . . ?
H9AA C9A H9AB 107.5 . . ?
N2A C10A H10D 109.5 . . ?
N2A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
N2A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N2A C11A H11D 109.5 . . ?
N2A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
N2A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_FO6451
_database_code_depnum_ccdc_archive 'CCDC 1907129'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H52 Mg N4 Si4'
_chemical_formula_sum            'C18 H52 Mg N4 Si4'
_chemical_formula_weight         461.31

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'
Mg Mg 0.0486 0.0363 '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                   8.6988(2)
_cell_length_b                   17.5010(4)
_cell_length_c                   19.7454(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.331(1)
_cell_angle_gamma                90
_cell_volume                     2936.65(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    21032
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7122
_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            21032
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6711
_reflns_number_gt                5868
_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)+(0.0297P)²+1.6975P] 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         6711
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Si1 Si 0.76374(5) 0.40482(3) 0.39586(2) 0.02097(10) Uani 1 1 d . . .
Si2 Si 0.45461(5) 0.32932(2) 0.35558(2) 0.01922(10) Uani 1 1 d . . .
Si3 Si 0.58935(5) 0.33164(2) 0.13780(2) 0.01684(9) Uani 1 1 d . . .
Si4 Si 0.25830(5) 0.38258(2) 0.11116(2) 0.01705(9) Uani 1 1 d . . .
Mg1 Mg 0.51422(5) 0.45282(3) 0.24775(2) 0.01409(11) Uani 1 1 d . . .
N1 N 0.58499(14) 0.39688(7) 0.34007(6) 0.0165(2) Uani 1 1 d . . .
N2 N 0.44500(14) 0.38662(7) 0.16061(6) 0.0151(2) Uani 1 1 d . . .
N3 N 0.40883(15) 0.56253(7) 0.29145(7) 0.0199(3) Uani 1 1 d . . .
N4 N 0.62192(14) 0.55080(7) 0.19593(6) 0.0185(3) Uani 1 1 d . . .
C1 C 0.90068(19) 0.47094(10) 0.36221(9) 0.0280(4) Uani 1 1 d . . .
H1A H 0.9177 0.4517 0.3178 0.042 Uiso 1 1 calc R . .
H1B H 1.0016 0.4734 0.3956 0.042 Uiso 1 1 calc R . .
H1C H 0.8541 0.5221 0.3557 0.042 Uiso 1 1 calc R . .
C2 C 0.7572(2) 0.44419(12) 0.48445(9) 0.0391(5) Uani 1 1 d . . .
H2A H 0.7189 0.4970 0.4798 0.059 Uiso 1 1 calc R . .
H2B H 0.8631 0.4430 0.5140 0.059 Uiso 1 1 calc R . .
H2C H 0.6863 0.4129 0.5054 0.059 Uiso 1 1 calc R . .
C3 C 0.8752(2) 0.31194(10) 0.41279(9) 0.0325(4) Uani 1 1 d . . .
H3A H 0.8959 0.2921 0.3692 0.049 Uiso 1 1 calc R . .
H3B H 0.8123 0.2748 0.4323 0.049 Uiso 1 1 calc R . .
H3C H 0.9752 0.3207 0.4457 0.049 Uiso 1 1 calc R . .
C4 C 0.4517(3) 0.31386(14) 0.44973(10) 0.0467(5) Uani 1 1 d . . .
H4A H 0.3726 0.2752 0.4536 0.070 Uiso 1 1 calc R . .
H4B H 0.4255 0.3620 0.4700 0.070 Uiso 1 1 calc R . .
H4C H 0.5555 0.2964 0.4746 0.070 Uiso 1 1 calc R . .
C5 C 0.4888(2) 0.23282(10) 0.32008(12) 0.0413(5) Uani 1 1 d . . .
H5A H 0.4178 0.1955 0.3343 0.062 Uiso 1 1 calc R . .
H5B H 0.5981 0.2173 0.3381 0.062 Uiso 1 1 calc R . .
H5C H 0.4683 0.2353 0.2694 0.062 Uiso 1 1 calc R . .
C6 C 0.24648(19) 0.35575(11) 0.31513(9) 0.0311(4) Uani 1 1 d . . .
H6A H 0.1781 0.3113 0.3155 0.047 Uiso 1 1 calc R . .
H6B H 0.2403 0.3723 0.2672 0.047 Uiso 1 1 calc R . .
H6C H 0.2122 0.3975 0.3415 0.047 Uiso 1 1 calc R . .
C7 C 0.77038(18) 0.32752(9) 0.20924(8) 0.0230(3) Uani 1 1 d . . .
H7A H 0.8490 0.2945 0.1952 0.035 Uiso 1 1 calc R . .
H7B H 0.7429 0.3069 0.2513 0.035 Uiso 1 1 calc R . .
H7C H 0.8137 0.3791 0.2186 0.035 Uiso 1 1 calc R . .
C8 C 0.5355(2) 0.22850(9) 0.11739(9) 0.0291(4) Uani 1 1 d . . .
H8A H 0.6259 0.2015 0.1064 0.044 Uiso 1 1 calc R . .
H8B H 0.4465 0.2259 0.0775 0.044 Uiso 1 1 calc R . .
H8C H 0.5060 0.2045 0.1576 0.044 Uiso 1 1 calc R . .
C9 C 0.65898(19) 0.36587(10) 0.05844(8) 0.0276(4) Uani 1 1 d . . .
H9A H 0.7455 0.3333 0.0509 0.041 Uiso 1 1 calc R . .
H9B H 0.6957 0.4188 0.0655 0.041 Uiso 1 1 calc R . .
H9C H 0.5718 0.3632 0.0178 0.041 Uiso 1 1 calc R . .
C10 C 0.1523(2) 0.29120(10) 0.12286(9) 0.0300(4) Uani 1 1 d . . .
H10A H 0.1534 0.2838 0.1722 0.045 Uiso 1 1 calc R . .
H10B H 0.2052 0.2481 0.1058 0.045 Uiso 1 1 calc R . .
H10C H 0.0433 0.2942 0.0967 0.045 Uiso 1 1 calc R . .
C11 C 0.12663(19) 0.46053(10) 0.13214(9) 0.0281(4) Uani 1 1 d . . .
H11A H 0.1735 0.5104 0.1266 0.042 Uiso 1 1 calc R . .
H11B H 0.1146 0.4548 0.1801 0.042 Uiso 1 1 calc R . .
H11C H 0.0232 0.4570 0.1007 0.042 Uiso 1 1 calc R . .
C12 C 0.2454(2) 0.39231(11) 0.01506(8) 0.0294(4) Uani 1 1 d . . .
H12A H 0.2930 0.4409 0.0056 0.044 Uiso 1 1 calc R . .
H12B H 0.1348 0.3912 -0.0093 0.044 Uiso 1 1 calc R . .
H12C H 0.3019 0.3499 -0.0011 0.044 Uiso 1 1 calc R . .
C13 C 0.4502(2) 0.62968(9) 0.25298(9) 0.0259(3) Uani 1 1 d . . .
H13A H 0.4480 0.6763 0.2811 0.031 Uiso 1 1 calc R . .
H13B H 0.3708 0.6357 0.2092 0.031 Uiso 1 1 calc R . .
C14 C 0.6120(2) 0.62126(9) 0.23656(9) 0.0254(3) Uani 1 1 d . . .
H14A H 0.6342 0.6663 0.2098 0.031 Uiso 1 1 calc R . .
H14B H 0.6925 0.6194 0.2803 0.031 Uiso 1 1 calc R . .
C15 C 0.78615(18) 0.54290(9) 0.18678(9) 0.0261(3) Uani 1 1 d . . .
H15A H 0.8125 0.5865 0.1603 0.039 Uiso 1 1 calc R . .
H15B H 0.7963 0.4955 0.1617 0.039 Uiso 1 1 calc R . .
H15C H 0.8581 0.5415 0.2323 0.039 Uiso 1 1 calc R . .
C16 C 0.52127(19) 0.56014(9) 0.12544(8) 0.0242(3) Uani 1 1 d . . .
H16A H 0.5505 0.6073 0.1045 0.036 Uiso 1 1 calc R . .
H16B H 0.4106 0.5630 0.1288 0.036 Uiso 1 1 calc R . .
H16C H 0.5363 0.5164 0.0966 0.036 Uiso 1 1 calc R . .
C17 C 0.23834(19) 0.56745(10) 0.29137(10) 0.0309(4) Uani 1 1 d . . .
H17A H 0.2169 0.6154 0.3133 0.046 Uiso 1 1 calc R . .
H17B H 0.2082 0.5242 0.3173 0.046 Uiso 1 1 calc R . .
H17C H 0.1775 0.5660 0.2435 0.046 Uiso 1 1 calc R . .
C18 C 0.4932(2) 0.56877(10) 0.36503(8) 0.0280(4) Uani 1 1 d . . .
H18A H 0.4635 0.6166 0.3847 0.042 Uiso 1 1 calc R . .
H18B H 0.6070 0.5684 0.3676 0.042 Uiso 1 1 calc R . .
H18C H 0.4648 0.5254 0.3913 0.042 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 1.7085(13) . ?
Si1 C1 1.8808(17) . ?
Si1 C3 1.8854(18) . ?
Si1 C2 1.8921(18) . ?
Si2 N1 1.7108(13) . ?
Si2 C6 1.8740(17) . ?
Si2 C5 1.8765(18) . ?
Si2 C4 1.8840(18) . ?
Si2 Mg1 3.1537(6) . ?
Si3 N2 1.7167(12) . ?
Si3 C7 1.8778(16) . ?
Si3 C8 1.8866(16) . ?
Si3 C9 1.8939(16) . ?
Si3 Mg1 3.2006(6) . ?
Si4 N2 1.7085(12) . ?
Si4 C11 1.8834(17) . ?
Si4 C12 1.8844(16) . ?
Si4 C10 1.8847(17) . ?
Mg1 N1 2.0447(12) . ?
Mg1 N2 2.0548(12) . ?
Mg1 N4 2.2966(13) . ?
Mg1 N3 2.3685(13) . ?
N3 C13 1.4848(19) . ?
N3 C17 1.485(2) . ?
N3 C18 1.485(2) . ?
N4 C14 1.4838(19) . ?
N4 C15 1.4841(19) . ?
N4 C16 1.487(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 C14 1.517(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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 C1 112.34(7) . . ?
N1 Si1 C3 114.01(7) . . ?
C1 Si1 C3 104.64(8) . . ?
N1 Si1 C2 115.02(8) . . ?
C1 Si1 C2 104.41(8) . . ?
C3 Si1 C2 105.41(9) . . ?
N1 Si2 C6 111.73(7) . . ?
N1 Si2 C5 113.02(7) . . ?
C6 Si2 C5 106.18(9) . . ?
N1 Si2 C4 115.16(8) . . ?
C6 Si2 C4 103.92(9) . . ?
C5 Si2 C4 106.02(10) . . ?
N1 Si2 Mg1 36.34(4) . . ?
C6 Si2 Mg1 79.99(5) . . ?
C5 Si2 Mg1 107.61(7) . . ?
C4 Si2 Mg1 143.46(8) . . ?
N2 Si3 C7 111.56(6) . . ?
N2 Si3 C8 115.47(7) . . ?
C7 Si3 C8 104.72(8) . . ?
N2 Si3 C9 114.89(7) . . ?
C7 Si3 C9 105.58(7) . . ?
C8 Si3 C9 103.57(8) . . ?
N2 Si3 Mg1 35.30(4) . . ?
C7 Si3 Mg1 77.05(5) . . ?
C8 Si3 Mg1 134.54(6) . . ?
C9 Si3 Mg1 119.95(6) . . ?
N2 Si4 C11 113.13(7) . . ?
N2 Si4 C12 114.62(7) . . ?
C11 Si4 C12 104.36(8) . . ?
N2 Si4 C10 113.28(7) . . ?
C11 Si4 C10 104.55(8) . . ?
C12 Si4 C10 105.95(8) . . ?
N1 Mg1 N2 117.07(5) . . ?
N1 Mg1 N4 132.91(5) . . ?
N2 Mg1 N4 97.03(5) . . ?
N1 Mg1 N3 97.45(5) . . ?
N2 Mg1 N3 134.04(5) . . ?
N4 Mg1 N3 77.50(5) . . ?
N1 Mg1 Si2 29.73(4) . . ?
N2 Mg1 Si2 96.77(4) . . ?
N4 Mg1 Si2 162.56(4) . . ?
N3 Mg1 Si2 100.22(3) . . ?
N1 Mg1 Si3 102.78(4) . . ?
N2 Mg1 Si3 28.87(3) . . ?
N4 Mg1 Si3 91.76(3) . . ?
N3 Mg1 Si3 159.28(4) . . ?
Si2 Mg1 Si3 95.202(16) . . ?
Si1 N1 Si2 119.18(7) . . ?
Si1 N1 Mg1 126.53(7) . . ?
Si2 N1 Mg1 113.93(6) . . ?
Si4 N2 Si3 119.09(7) . . ?
Si4 N2 Mg1 125.08(6) . . ?
Si3 N2 Mg1 115.83(6) . . ?
C13 N3 C17 107.74(12) . . ?
C13 N3 C18 108.61(13) . . ?
C17 N3 C18 106.34(12) . . ?
C13 N3 Mg1 107.47(9) . . ?
C17 N3 Mg1 120.71(10) . . ?
C18 N3 Mg1 105.50(9) . . ?
C14 N4 C15 108.18(12) . . ?
C14 N4 C16 108.91(12) . . ?
C15 N4 C16 106.63(12) . . ?
C14 N4 Mg1 107.65(9) . . ?
C15 N4 Mg1 118.65(9) . . ?
C16 N4 Mg1 106.53(9) . . ?
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 . . ?
N3 C13 C14 111.70(13) . . ?
N3 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N3 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
N4 C14 C13 111.10(13) . . ?
N4 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
N4 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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         0.318
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.047
####################################################################### 
# 
# 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_FO6435
_database_code_depnum_ccdc_archive 'CCDC 1907122'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H62 K2 N4 O2 Si4'
_chemical_formula_sum            'C22 H62 K2 N4 O2 Si4'
_chemical_formula_weight         605.32

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7712(3)
_cell_length_b                   10.4930(4)
_cell_length_c                   11.0190(4)
_cell_angle_alpha                70.532(2)
_cell_angle_beta                 65.430(2)
_cell_angle_gamma                73.177(2)
_cell_volume                     953.62(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    10927
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.47

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             332
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6829
_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            10927
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         27.47
_reflns_number_total             4327
_reflns_number_gt                3758
_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)+(0.0191P)²+0.6420P] 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         4327
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.62151(4) 0.61663(4) 0.35184(4) 0.02536(10) Uani 1 1 d . . .
Si1 Si 0.75932(5) 0.24175(5) 0.43799(5) 0.02460(12) Uani 1 1 d . . .
Si2 Si 0.53011(5) 0.32376(5) 0.29583(5) 0.02347(12) Uani 1 1 d . . .
O1 O 0.85351(15) 0.75814(14) 0.25388(15) 0.0362(3) Uani 1 1 d . A .
N1 N 0.60932(16) 0.34211(14) 0.39656(15) 0.0244(3) Uani 1 1 d . . .
N2 N 0.7192(3) 0.7653(2) 0.06504(18) 0.0569(6) Uani 1 1 d . . .
C1 C 0.8593(2) 0.0914(2) 0.3562(2) 0.0367(4) Uani 1 1 d . . .
H1A H 0.7858 0.0325 0.3797 0.055 Uiso 1 1 calc R . .
H1B H 0.9421 0.0384 0.3906 0.055 Uiso 1 1 calc R . .
H1C H 0.9018 0.1254 0.2560 0.055 Uiso 1 1 calc R . .
C2 C 0.9133(2) 0.3430(2) 0.3926(2) 0.0355(4) Uani 1 1 d . . .
H2A H 0.9389 0.3950 0.2962 0.053 Uiso 1 1 calc R . .
H2B H 1.0046 0.2798 0.4060 0.053 Uiso 1 1 calc R . .
H2C H 0.8760 0.4066 0.4521 0.053 Uiso 1 1 calc R . .
C3 C 0.7059(2) 0.1614(2) 0.6294(2) 0.0338(4) Uani 1 1 d . . .
H3A H 0.6237 0.1095 0.6604 0.051 Uiso 1 1 calc R . .
H3B H 0.6712 0.2338 0.6788 0.051 Uiso 1 1 calc R . .
H3C H 0.7954 0.0994 0.6481 0.051 Uiso 1 1 calc R . .
C4 C 0.4281(3) 0.1729(2) 0.3693(2) 0.0454(5) Uani 1 1 d . . .
H4A H 0.3533 0.1769 0.4614 0.068 Uiso 1 1 calc R . .
H4B H 0.5026 0.0874 0.3752 0.068 Uiso 1 1 calc R . .
H4C H 0.3755 0.1757 0.3095 0.068 Uiso 1 1 calc R . .
C5 C 0.6672(2) 0.3063(3) 0.1177(2) 0.0445(5) Uani 1 1 d . . .
H5A H 0.7304 0.2145 0.1241 0.067 Uiso 1 1 calc R . .
H5B H 0.7331 0.3757 0.0779 0.067 Uiso 1 1 calc R . .
H5C H 0.6091 0.3198 0.0589 0.067 Uiso 1 1 calc R . .
C6 C 0.3798(3) 0.4786(2) 0.2660(2) 0.0452(5) Uani 1 1 d . . .
H6A H 0.3053 0.4944 0.3548 0.068 Uiso 1 1 calc R . .
H6B H 0.3276 0.4623 0.2148 0.068 Uiso 1 1 calc R . .
H6C H 0.4285 0.5595 0.2128 0.068 Uiso 1 1 calc R . .
C7 C 0.8896(2) 0.8524(2) 0.1227(2) 0.0394(5) Uani 1 1 d . . .
H7A H 0.9851 0.8121 0.0577 0.047 Uiso 1 1 calc R A .
H7B H 0.9063 0.9377 0.1302 0.047 Uiso 1 1 calc R . .
C8 C 0.7621(3) 0.8853(2) 0.0693(2) 0.0444(5) Uani 1 1 d . A .
H8A H 0.6713 0.9371 0.1281 0.053 Uiso 1 1 calc R . .
H8B H 0.7928 0.9457 -0.0248 0.053 Uiso 1 1 calc R . .
C9 C 0.8806(13) 0.6535(15) 0.0009(12) 0.046(3) Uani 0.42(2) 1 d P A 1
H9A H 0.9515 0.6402 0.0478 0.069 Uiso 0.42(2) 1 calc PR A 1
H9B H 0.9295 0.6911 -0.0980 0.069 Uiso 0.42(2) 1 calc PR A 1
H9C H 0.8534 0.5652 0.0160 0.069 Uiso 0.42(2) 1 calc PR A 1
C10 C 0.633(2) 0.7756(16) -0.0043(12) 0.061(3) Uani 0.42(2) 1 d P A 1
H10A H 0.6172 0.6841 0.0056 0.092 Uiso 0.42(2) 1 calc PR A 1
H10B H 0.6834 0.8174 -0.1018 0.092 Uiso 0.42(2) 1 calc PR A 1
H10C H 0.5338 0.8332 0.0317 0.092 Uiso 0.42(2) 1 calc PR A 1
C9A C 0.8257(17) 0.6999(11) -0.0261(8) 0.065(2) Uani 0.58(2) 1 d P A 2
H9A1 H 0.7900 0.6206 -0.0238 0.097 Uiso 0.58(2) 1 calc PR A 2
H9A2 H 0.9192 0.6684 -0.0039 0.097 Uiso 0.58(2) 1 calc PR A 2
H9A3 H 0.8470 0.7621 -0.1182 0.097 Uiso 0.58(2) 1 calc PR A 2
C10A C 0.5767(13) 0.8353(15) 0.0134(8) 0.062(3) Uani 0.58(2) 1 d P A 2
H10D H 0.4962 0.8845 0.0800 0.093 Uiso 0.58(2) 1 calc PR A 2
H10E H 0.5368 0.7640 0.0054 0.093 Uiso 0.58(2) 1 calc PR A 2
H10F H 0.6103 0.9000 -0.0765 0.093 Uiso 0.58(2) 1 calc PR A 2
C11 C 0.9739(3) 0.7213(2) 0.3067(3) 0.0589(7) Uani 1 1 d . . .
H11A H 0.9979 0.8044 0.3096 0.088 Uiso 1 1 calc R A .
H11B H 1.0648 0.6724 0.2470 0.088 Uiso 1 1 calc R . .
H11C H 0.9419 0.6617 0.3998 0.088 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 2.7119(13) . ?
K1 N1 2.7853(15) . ?
K1 N1 2.8277(15) 2_666 ?
K1 N2 2.8981(18) . ?
K1 C3 3.3409(19) 2_666 ?
K1 Si1 3.6531(6) 2_666 ?
K1 Si1 3.7008(6) . ?
K1 K1 3.7256(7) 2_666 ?
K1 Si2 3.7327(6) . ?
K1 Si2 3.7360(6) 2_666 ?
Si1 N1 1.6757(14) . ?
Si1 C1 1.892(2) . ?
Si1 C3 1.8937(19) . ?
Si1 C2 1.8941(19) . ?
Si1 K1 3.6531(6) 2_666 ?
Si2 N1 1.6767(15) . ?
Si2 C4 1.882(2) . ?
Si2 C6 1.889(2) . ?
Si2 C5 1.895(2) . ?
Si2 K1 3.7360(6) 2_666 ?
O1 C7 1.420(2) . ?
O1 C11 1.424(2) . ?
N1 K1 2.8277(15) 2_666 ?
N2 C10 1.317(11) . ?
N2 C9A 1.319(10) . ?
N2 C8 1.458(3) . ?
N2 C10A 1.609(10) . ?
N2 C9 1.708(13) . ?
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 1.498(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
O1 K1 N1 133.74(4) . . ?
O1 K1 N1 115.54(4) . 2_666 ?
N1 K1 N1 96.83(4) . 2_666 ?
O1 K1 N2 61.15(5) . . ?
N1 K1 N2 114.69(5) . . ?
N1 K1 N2 137.99(6) 2_666 . ?
O1 K1 C3 109.13(5) . 2_666 ?
N1 K1 C3 116.28(5) . 2_666 ?
N1 K1 C3 56.78(4) 2_666 2_666 ?
N2 K1 C3 83.68(6) . 2_666 ?
O1 K1 Si1 119.57(3) . 2_666 ?
N1 K1 Si1 104.23(3) . 2_666 ?
N1 K1 Si1 26.23(3) 2_666 2_666 ?
N2 K1 Si1 114.41(5) . 2_666 ?
C3 K1 Si1 31.01(3) 2_666 2_666 ?
O1 K1 Si1 111.27(3) . . ?
N1 K1 Si1 25.25(3) . . ?
N1 K1 Si1 102.18(3) 2_666 . ?
N2 K1 Si1 118.30(5) . . ?
C3 K1 Si1 139.52(4) 2_666 . ?
Si1 K1 Si1 119.128(12) 2_666 . ?
O1 K1 K1 147.58(3) . 2_666 ?
N1 K1 K1 48.90(3) . 2_666 ?
N1 K1 K1 47.93(3) 2_666 2_666 ?
N2 K1 K1 151.18(4) . 2_666 ?
C3 K1 K1 85.13(4) 2_666 2_666 ?
Si1 K1 K1 60.196(13) 2_666 2_666 ?
Si1 K1 K1 58.932(13) . 2_666 ?
O1 K1 Si2 139.55(3) . . ?
N1 K1 Si2 24.77(3) . . ?
N1 K1 Si2 103.77(3) 2_666 . ?
N2 K1 Si2 95.85(4) . . ?
C3 K1 Si2 99.83(4) 2_666 . ?
Si1 K1 Si2 99.838(14) 2_666 . ?
Si1 K1 Si2 47.921(11) . . ?
K1 K1 Si2 60.121(13) 2_666 . ?
O1 K1 Si2 94.67(3) . 2_666 ?
N1 K1 Si2 104.58(3) . 2_666 ?
N1 K1 Si2 25.04(3) 2_666 2_666 ?
N2 K1 Si2 140.52(5) . 2_666 ?
C3 K1 Si2 75.22(4) 2_666 2_666 ?
Si1 K1 Si2 48.212(12) 2_666 2_666 ?
Si1 K1 Si2 98.914(14) . 2_666 ?
K1 K1 Si2 60.034(13) 2_666 2_666 ?
Si2 K1 Si2 120.156(12) . 2_666 ?
N1 Si1 C1 116.76(8) . . ?
N1 Si1 C3 112.33(8) . . ?
C1 Si1 C3 104.29(9) . . ?
N1 Si1 C2 111.58(8) . . ?
C1 Si1 C2 105.63(9) . . ?
C3 Si1 C2 105.32(9) . . ?
N1 Si1 K1 48.22(5) . 2_666 ?
C1 Si1 K1 139.77(7) . 2_666 ?
C3 Si1 K1 65.35(6) . 2_666 ?
C2 Si1 K1 114.60(7) . 2_666 ?
N1 Si1 K1 45.16(5) . . ?
C1 Si1 K1 141.81(7) . . ?
C3 Si1 K1 113.76(6) . . ?
C2 Si1 K1 68.03(6) . . ?
K1 Si1 K1 60.873(12) 2_666 . ?
N1 Si2 C4 114.74(9) . . ?
N1 Si2 C6 110.53(9) . . ?
C4 Si2 C6 104.94(11) . . ?
N1 Si2 C5 115.15(9) . . ?
C4 Si2 C5 105.36(11) . . ?
C6 Si2 C5 105.19(10) . . ?
N1 Si2 K1 44.12(5) . . ?
C4 Si2 K1 148.69(8) . . ?
C6 Si2 K1 72.76(7) . . ?
C5 Si2 K1 105.29(7) . . ?
N1 Si2 K1 45.55(5) . 2_666 ?
C4 Si2 K1 88.86(8) . 2_666 ?
C6 Si2 K1 83.35(7) . 2_666 ?
C5 Si2 K1 160.47(7) . 2_666 ?
K1 Si2 K1 59.844(12) . 2_666 ?
C7 O1 C11 111.91(17) . . ?
C7 O1 K1 121.93(11) . . ?
C11 O1 K1 124.08(13) . . ?
Si1 N1 Si2 128.45(9) . . ?
Si1 N1 K1 109.59(7) . . ?
Si2 N1 K1 111.11(7) . . ?
Si1 N1 K1 105.55(6) . 2_666 ?
Si2 N1 K1 109.41(7) . 2_666 ?
K1 N1 K1 83.17(4) . 2_666 ?
C10 N2 C9A 84.2(6) . . ?
C10 N2 C8 121.9(7) . . ?
C9A N2 C8 113.5(4) . . ?
C10 N2 C10A 26.3(5) . . ?
C9A N2 C10A 108.3(5) . . ?
C8 N2 C10A 101.2(5) . . ?
C10 N2 C9 104.5(7) . . ?
C9A N2 C9 22.6(4) . . ?
C8 N2 C9 109.3(3) . . ?
C10A N2 C9 129.9(4) . . ?
C10 N2 K1 116.8(5) . . ?
C9A N2 K1 118.3(5) . . ?
C8 N2 K1 102.58(12) . . ?
C10A N2 K1 111.7(3) . . ?
C9 N2 K1 99.5(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 . . ?
O1 C7 C8 110.17(15) . . ?
O1 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
O1 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C7 114.2(2) . . ?
N2 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
N2 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C9A H9A1 109.5 . . ?
N2 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
N2 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
N2 C10A H10D 109.5 . . ?
N2 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
N2 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_FO6239
_database_code_depnum_ccdc_archive 'CCDC 1907135'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H62 Ba N4 O2 Si4'
_chemical_formula_sum            'C22 H62 Ba N4 O2 Si4'
_chemical_formula_weight         664.46

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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                   23.5555(4)
_cell_length_b                   10.2892(2)
_cell_length_c                   17.2253(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.317(1)
_cell_angle_gamma                90
_cell_volume                     3675.27(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    14325
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6958
_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            14325
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4201
_reflns_number_gt                4076
_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)+(0.0130P)²+3.1849P] 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         4201
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0163
_refine_ls_wR_factor_ref         0.0398
_refine_ls_wR_factor_gt          0.0394
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Ba1 Ba 0.5000 0.237934(9) 0.2500 0.01611(4) Uani 1 2 d S . .
Si1 Si 0.66042(2) 0.26665(4) 0.24373(3) 0.02836(9) Uani 1 1 d . . .
O1 O 0.53369(5) 0.26006(9) 0.42777(6) 0.0239(2) Uani 1 1 d . . .
N1 N 0.60963(5) 0.35144(11) 0.26857(8) 0.0226(2) Uani 1 1 d . . .
C1 C 0.69071(11) 0.35538(18) 0.17479(16) 0.0588(6) Uani 1 1 d . . .
H1A H 0.6539 0.3866 0.1204 0.088 Uiso 1 1 calc R . .
H1B H 0.7167 0.2962 0.1600 0.088 Uiso 1 1 calc R . .
H1C H 0.7172 0.4295 0.2081 0.088 Uiso 1 1 calc R . .
Si2 Si 0.626355(17) 0.50488(3) 0.30873(2) 0.02160(8) Uani 1 1 d . . .
N2 N 0.57398(6) 0.02359(11) 0.38309(7) 0.0257(2) Uani 1 1 d . . .
C2 C 0.73590(8) 0.20841(18) 0.34380(14) 0.0475(5) Uani 1 1 d . . .
H2A H 0.7239 0.1563 0.3813 0.071 Uiso 1 1 calc R . .
H2B H 0.7614 0.2835 0.3771 0.071 Uiso 1 1 calc R . .
H2C H 0.7615 0.1553 0.3247 0.071 Uiso 1 1 calc R . .
C3 C 0.61958(8) 0.11757(15) 0.17610(11) 0.0349(3) Uani 1 1 d . . .
H3A H 0.5991 0.0687 0.2050 0.052 Uiso 1 1 calc R . .
H3B H 0.6517 0.0626 0.1712 0.052 Uiso 1 1 calc R . .
H3C H 0.5868 0.1441 0.1171 0.052 Uiso 1 1 calc R . .
C4 C 0.71257(7) 0.53727(16) 0.39432(11) 0.0364(3) Uani 1 1 d . . .
H4A H 0.7163 0.6263 0.4164 0.055 Uiso 1 1 calc R . .
H4B H 0.7409 0.5264 0.3677 0.055 Uiso 1 1 calc R . .
H4C H 0.7252 0.4759 0.4433 0.055 Uiso 1 1 calc R . .
C5 C 0.57794(7) 0.54800(14) 0.36631(10) 0.0309(3) Uani 1 1 d . . .
H5A H 0.5819 0.6413 0.3792 0.046 Uiso 1 1 calc R . .
H5B H 0.5942 0.4989 0.4215 0.046 Uiso 1 1 calc R . .
H5C H 0.5325 0.5262 0.3281 0.046 Uiso 1 1 calc R . .
C6 C 0.60858(7) 0.63200(14) 0.22090(10) 0.0300(3) Uani 1 1 d . . .
H6A H 0.6238 0.7170 0.2488 0.045 Uiso 1 1 calc R . .
H6B H 0.5620 0.6358 0.1814 0.045 Uiso 1 1 calc R . .
H6C H 0.6308 0.6092 0.1870 0.045 Uiso 1 1 calc R . .
C7 C 0.50525(8) 0.35074(14) 0.46219(10) 0.0296(3) Uani 1 1 d . . .
H7A H 0.4884 0.3040 0.4964 0.044 Uiso 1 1 calc R . .
H7B H 0.4700 0.3969 0.4134 0.044 Uiso 1 1 calc R . .
H7C H 0.5380 0.4134 0.5003 0.044 Uiso 1 1 calc R . .
C8 C 0.58427(7) 0.18806(16) 0.49646(9) 0.0318(3) Uani 1 1 d . . .
H8A H 0.5663 0.1315 0.5260 0.038 Uiso 1 1 calc R . .
H8B H 0.6156 0.2484 0.5410 0.038 Uiso 1 1 calc R . .
C9 C 0.61773(7) 0.10608(15) 0.45764(10) 0.0309(3) Uani 1 1 d . . .
H9A H 0.6416 0.1642 0.4374 0.037 Uiso 1 1 calc R . .
H9B H 0.6497 0.0497 0.5046 0.037 Uiso 1 1 calc R . .
C10 C 0.61392(9) -0.05725(16) 0.35729(11) 0.0390(4) Uani 1 1 d . . .
H10A H 0.6413 -0.1147 0.4063 0.058 Uiso 1 1 calc R . .
H10B H 0.6411 -0.0011 0.3427 0.058 Uiso 1 1 calc R . .
H10C H 0.5859 -0.1098 0.3057 0.058 Uiso 1 1 calc R . .
C11 C 0.53651(8) -0.06371(16) 0.40877(11) 0.0364(3) Uani 1 1 d . . .
H11A H 0.5659 -0.1149 0.4602 0.055 Uiso 1 1 calc R . .
H11B H 0.5106 -0.1223 0.3597 0.055 Uiso 1 1 calc R . .
H11C H 0.5079 -0.0123 0.4235 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
Ba1 N1 2.7112(11) . ?
Ba1 N1 2.7113(11) 2_655 ?
Ba1 O1 2.7844(9) . ?
Ba1 O1 2.7844(9) 2_655 ?
Ba1 N2 3.0603(11) 2_655 ?
Ba1 N2 3.0604(11) . ?
Ba1 Si2 3.8170(4) . ?
Ba1 Si2 3.8170(4) 2_655 ?
Si1 N1 1.6916(11) . ?
Si1 C1 1.8859(18) . ?
Si1 C3 1.8900(16) . ?
Si1 C2 1.8931(19) . ?
O1 C8 1.4252(17) . ?
O1 C7 1.4310(16) . ?
N1 Si2 1.6934(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Si2 C5 1.8854(14) . ?
Si2 C4 1.8891(15) . ?
Si2 C6 1.8905(15) . ?
N2 C11 1.4669(19) . ?
N2 C10 1.4735(18) . ?
N2 C9 1.4751(18) . ?
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 C9 1.510(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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 Ba1 N1 128.97(5) . 2_655 ?
N1 Ba1 O1 94.38(3) . . ?
N1 Ba1 O1 81.56(3) 2_655 . ?
N1 Ba1 O1 81.56(3) . 2_655 ?
N1 Ba1 O1 94.38(3) 2_655 2_655 ?
O1 Ba1 O1 170.62(4) . 2_655 ?
N1 Ba1 N2 124.81(3) . 2_655 ?
N1 Ba1 N2 92.87(3) 2_655 2_655 ?
O1 Ba1 N2 130.29(3) . 2_655 ?
O1 Ba1 N2 58.07(3) 2_655 2_655 ?
N1 Ba1 N2 92.87(3) . . ?
N1 Ba1 N2 124.81(3) 2_655 . ?
O1 Ba1 N2 58.07(3) . . ?
O1 Ba1 N2 130.29(3) 2_655 . ?
N2 Ba1 N2 87.79(4) 2_655 . ?
N1 Ba1 Si2 23.00(2) . . ?
N1 Ba1 Si2 107.50(2) 2_655 . ?
O1 Ba1 Si2 82.54(2) . . ?
O1 Ba1 Si2 90.70(2) 2_655 . ?
N2 Ba1 Si2 144.33(2) 2_655 . ?
N2 Ba1 Si2 102.98(2) . . ?
N1 Ba1 Si2 107.50(2) . 2_655 ?
N1 Ba1 Si2 23.00(2) 2_655 2_655 ?
O1 Ba1 Si2 90.70(2) . 2_655 ?
O1 Ba1 Si2 82.54(2) 2_655 2_655 ?
N2 Ba1 Si2 102.98(2) 2_655 2_655 ?
N2 Ba1 Si2 144.33(2) . 2_655 ?
Si2 Ba1 Si2 87.962(11) . 2_655 ?
N1 Si1 C1 115.72(7) . . ?
N1 Si1 C3 111.11(7) . . ?
C1 Si1 C3 103.82(9) . . ?
N1 Si1 C2 113.85(7) . . ?
C1 Si1 C2 104.73(10) . . ?
C3 Si1 C2 106.73(8) . . ?
C8 O1 C7 111.48(11) . . ?
C8 O1 Ba1 124.09(8) . . ?
C7 O1 Ba1 124.32(8) . . ?
Si1 N1 Si2 121.91(7) . . ?
Si1 N1 Ba1 119.76(5) . . ?
Si2 N1 Ba1 118.28(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 . . ?
N1 Si2 C5 110.65(6) . . ?
N1 Si2 C4 116.04(6) . . ?
C5 Si2 C4 104.04(7) . . ?
N1 Si2 C6 113.44(6) . . ?
C5 Si2 C6 107.38(7) . . ?
C4 Si2 C6 104.51(7) . . ?
N1 Si2 Ba1 38.72(4) . . ?
C5 Si2 Ba1 73.65(5) . . ?
C4 Si2 Ba1 138.44(5) . . ?
C6 Si2 Ba1 115.91(5) . . ?
C11 N2 C10 107.87(12) . . ?
C11 N2 C9 111.20(12) . . ?
C10 N2 C9 107.76(12) . . ?
C11 N2 Ba1 117.19(9) . . ?
C10 N2 Ba1 113.52(9) . . ?
C9 N2 Ba1 98.74(8) . . ?
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 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 109.21(11) . . ?
O1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
O1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 C8 114.27(12) . . ?
N2 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
N2 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_FO6426
_database_code_depnum_ccdc_archive 'CCDC 1907132'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H49 Ca N3 O Si4'
_chemical_formula_sum            'C17 H49 Ca N3 O Si4'
_chemical_formula_weight         464.03

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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                   8.5730(2)
_cell_length_b                   17.0814(6)
_cell_length_c                   20.3873(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.288(2)
_cell_angle_gamma                90
_cell_volume                     2937.49(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    10364
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      27.43

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7032
_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'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10364
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.43
_reflns_number_total             3336
_reflns_number_gt                2910
_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)+(0.0263P)²+4.3681P] 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         3336
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Ca1 Ca 0.5000 0.55834(3) 0.2500 0.03175(14) Uani 1 2 d S . .
Si1 Si 0.76624(6) 0.60411(3) 0.39585(3) 0.03190(14) Uani 1 1 d . . .
Si2 Si 0.44075(6) 0.67825(3) 0.37050(2) 0.02895(13) Uani 1 1 d . A .
N1 N 0.58322(17) 0.61871(9) 0.35052(7) 0.0271(3) Uani 1 1 d . A .
C1 C 0.7668(4) 0.5558(2) 0.47841(13) 0.0843(11) Uani 1 1 d . A .
H1A H 0.8762 0.5503 0.5021 0.127 Uiso 1 1 calc R . .
H1B H 0.7177 0.5040 0.4713 0.127 Uiso 1 1 calc R . .
H1C H 0.7067 0.5880 0.5050 0.127 Uiso 1 1 calc R . .
C2 C 0.8854(3) 0.69594(15) 0.41344(15) 0.0601(7) Uani 1 1 d . A .
H2A H 0.9911 0.6831 0.4382 0.090 Uiso 1 1 calc R . .
H2B H 0.8322 0.7315 0.4401 0.090 Uiso 1 1 calc R . .
H2C H 0.8953 0.7214 0.3713 0.090 Uiso 1 1 calc R . .
C3 C 0.8884(3) 0.53868(15) 0.35047(12) 0.0538(6) Uani 1 1 d . A .
H3A H 0.9945 0.5323 0.3773 0.081 Uiso 1 1 calc R . .
H3B H 0.8973 0.5623 0.3075 0.081 Uiso 1 1 calc R . .
H3C H 0.8371 0.4874 0.3430 0.081 Uiso 1 1 calc R . .
C4 C 0.4888(3) 0.78572(12) 0.37002(12) 0.0475(5) Uani 1 1 d . . .
H4A H 0.3991 0.8160 0.3802 0.071 Uiso 1 1 calc R A .
H4B H 0.5093 0.8006 0.3259 0.071 Uiso 1 1 calc R . .
H4C H 0.5831 0.7965 0.4037 0.071 Uiso 1 1 calc R . .
C5 C 0.3812(3) 0.65790(14) 0.45324(10) 0.0442(5) Uani 1 1 d . . .
H5A H 0.2946 0.6931 0.4593 0.066 Uiso 1 1 calc R A .
H5B H 0.4722 0.6665 0.4891 0.066 Uiso 1 1 calc R . .
H5C H 0.3457 0.6035 0.4545 0.066 Uiso 1 1 calc R . .
C6 C 0.2549(2) 0.66467(13) 0.30562(9) 0.0359(4) Uani 1 1 d . . .
H6A H 0.2218 0.6097 0.3049 0.054 Uiso 1 1 calc R A .
H6B H 0.2766 0.6794 0.2617 0.054 Uiso 1 1 calc R . .
H6C H 0.1701 0.6979 0.3168 0.054 Uiso 1 1 calc R . .
O1 O 0.6068(12) 0.4498(4) 0.2100(5) 0.0314(14) Uani 0.50 1 d P A -1
C9 C 0.6583(16) 0.4423(6) 0.1461(8) 0.052(4) Uani 0.50 1 d P A -1
H9A H 0.6498 0.4932 0.1235 0.078 Uiso 0.50 1 calc PR A -1
H9B H 0.5910 0.4042 0.1184 0.078 Uiso 0.50 1 calc PR A -1
H9C H 0.7687 0.4246 0.1533 0.078 Uiso 0.50 1 calc PR A -1
C10 C 0.6166(6) 0.3766(2) 0.2454(2) 0.0379(9) Uani 0.50 1 d P A -1
H10A H 0.7277 0.3578 0.2547 0.045 Uiso 0.50 1 calc PR A -1
H10B H 0.5506 0.3365 0.2184 0.045 Uiso 0.50 1 calc PR A -1
N2A N 0.4013(14) 0.4291(5) 0.3001(5) 0.0237(13) Uani 0.50 1 d P A -1
C9A C 0.3541(13) 0.4408(7) 0.3638(8) 0.040(3) Uani 0.50 1 d P A -1
H9AA H 0.2501 0.4664 0.3572 0.060 Uiso 0.50 1 calc PR A -1
H9AB H 0.4322 0.4740 0.3919 0.060 Uiso 0.50 1 calc PR A -1
H9AC H 0.3477 0.3901 0.3856 0.060 Uiso 0.50 1 calc PR A -1
C7A C 0.5569(5) 0.3909(2) 0.31019(19) 0.0323(8) Uani 0.50 1 d P A -1
H7AA H 0.5499 0.3403 0.3330 0.039 Uiso 0.50 1 calc PR A -1
H7AB H 0.6344 0.4241 0.3396 0.039 Uiso 0.50 1 calc PR A -1
C8A C 0.2817(6) 0.3780(3) 0.2594(2) 0.0421(10) Uani 0.50 1 d P A -1
H8AA H 0.1779 0.4037 0.2527 0.063 Uiso 0.50 1 calc PR A -1
H8AB H 0.2759 0.3280 0.2825 0.063 Uiso 0.50 1 calc PR A -1
H8AC H 0.3123 0.3684 0.2160 0.063 Uiso 0.50 1 calc PR A -1


_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
Ca1 O1 2.282(7) . ?
Ca1 O1 2.282(7) 2_655 ?
Ca1 N1 2.2913(14) 2_655 ?
Ca1 N1 2.2913(15) . ?
Ca1 N2A 2.634(8) 2_655 ?
Ca1 N2A 2.634(8) . ?
Ca1 C7A 3.115(4) . ?
Ca1 C7A 3.115(4) 2_655 ?
Ca1 C6 3.139(2) 2_655 ?
Ca1 Si2 3.3066(6) . ?
Ca1 Si2 3.3067(6) 2_655 ?
Ca1 Si1 3.4982(5) 2_655 ?
Si1 N1 1.6911(15) . ?
Si1 C2 1.871(2) . ?
Si1 C1 1.874(3) . ?
Si1 C3 1.884(2) . ?
Si2 N1 1.6940(16) . ?
Si2 C5 1.880(2) . ?
Si2 C4 1.882(2) . ?
Si2 C6 1.8944(19) . ?
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 . ?
O1 C10 1.439(10) . ?
O1 C9 1.454(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C7A 1.520(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N2A C9A 1.442(19) . ?
N2A C7A 1.466(11) . ?
N2A C8A 1.484(12) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 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
O1 Ca1 O1 71.3(5) . 2_655 ?
O1 Ca1 N1 97.3(3) . 2_655 ?
O1 Ca1 N1 127.2(2) 2_655 2_655 ?
O1 Ca1 N1 127.2(2) . . ?
O1 Ca1 N1 97.3(3) 2_655 . ?
N1 Ca1 N1 126.51(8) 2_655 . ?
O1 Ca1 N2A 4.8(5) . 2_655 ?
O1 Ca1 N2A 68.60(9) 2_655 2_655 ?
N1 Ca1 N2A 95.8(3) 2_655 2_655 ?
N1 Ca1 N2A 130.8(2) . 2_655 ?
O1 Ca1 N2A 68.60(9) . . ?
O1 Ca1 N2A 4.8(5) 2_655 . ?
N1 Ca1 N2A 130.8(2) 2_655 . ?
N1 Ca1 N2A 95.8(3) . . ?
N2A Ca1 N2A 66.2(6) 2_655 . ?
O1 Ca1 C7A 49.5(3) . . ?
O1 Ca1 C7A 32.7(3) 2_655 . ?
N1 Ca1 C7A 140.10(8) 2_655 . ?
N1 Ca1 C7A 93.38(8) . . ?
N2A Ca1 C7A 49.1(3) 2_655 . ?
N2A Ca1 C7A 28.0(3) . . ?
O1 Ca1 C7A 32.7(3) . 2_655 ?
O1 Ca1 C7A 49.5(3) 2_655 2_655 ?
N1 Ca1 C7A 93.38(8) 2_655 2_655 ?
N1 Ca1 C7A 140.10(8) . 2_655 ?
N2A Ca1 C7A 28.0(3) 2_655 2_655 ?
N2A Ca1 C7A 49.1(3) . 2_655 ?
C7A Ca1 C7A 46.78(14) . 2_655 ?
O1 Ca1 C6 90.2(3) . 2_655 ?
O1 Ca1 C6 159.5(3) 2_655 2_655 ?
N1 Ca1 C6 62.49(5) 2_655 2_655 ?
N1 Ca1 C6 86.62(5) . 2_655 ?
N2A Ca1 C6 93.6(3) 2_655 2_655 ?
N2A Ca1 C6 155.1(3) . 2_655 ?
C7A Ca1 C6 127.27(8) . 2_655 ?
C7A Ca1 C6 117.17(8) 2_655 2_655 ?
O1 Ca1 Si2 153.3(3) . . ?
O1 Ca1 Si2 96.5(3) 2_655 . ?
N1 Ca1 Si2 108.73(4) 2_655 . ?
N1 Ca1 Si2 28.52(4) . . ?
N2A Ca1 Si2 155.5(3) 2_655 . ?
N2A Ca1 Si2 97.4(3) . . ?
C7A Ca1 Si2 108.05(7) . . ?
C7A Ca1 Si2 145.80(7) 2_655 . ?
C6 Ca1 Si2 96.40(4) 2_655 . ?
O1 Ca1 Si2 96.5(3) . 2_655 ?
O1 Ca1 Si2 153.3(3) 2_655 2_655 ?
N1 Ca1 Si2 28.52(4) 2_655 2_655 ?
N1 Ca1 Si2 108.73(4) . 2_655 ?
N2A Ca1 Si2 97.4(3) 2_655 2_655 ?
N2A Ca1 Si2 155.5(3) . 2_655 ?
C7A Ca1 Si2 145.81(7) . 2_655 ?
C7A Ca1 Si2 108.05(7) 2_655 2_655 ?
C6 Ca1 Si2 34.06(3) 2_655 2_655 ?
Si2 Ca1 Si2 103.45(2) . 2_655 ?
O1 Ca1 Si1 96.9(2) . 2_655 ?
O1 Ca1 Si1 104.1(2) 2_655 2_655 ?
N1 Ca1 Si1 24.15(4) 2_655 2_655 ?
N1 Ca1 Si1 135.34(4) . 2_655 ?
N2A Ca1 Si1 93.6(2) 2_655 2_655 ?
N2A Ca1 Si1 108.1(2) . 2_655 ?
C7A Ca1 Si1 124.92(7) . 2_655 ?
C7A Ca1 Si1 80.67(7) 2_655 2_655 ?
C6 Ca1 Si1 86.61(3) 2_655 2_655 ?
Si2 Ca1 Si1 109.242(16) . 2_655 ?
Si2 Ca1 Si1 52.670(13) 2_655 2_655 ?
N1 Si1 C2 113.74(10) . . ?
N1 Si1 C1 114.14(11) . . ?
C2 Si1 C1 106.44(15) . . ?
N1 Si1 C3 111.24(9) . . ?
C2 Si1 C3 105.01(12) . . ?
C1 Si1 C3 105.53(14) . . ?
N1 Si1 Ca1 33.67(5) . . ?
C2 Si1 Ca1 126.96(9) . . ?
C1 Si1 Ca1 124.18(11) . . ?
C3 Si1 Ca1 77.62(7) . . ?
N1 Si2 C5 115.32(9) . . ?
N1 Si2 C4 114.61(10) . . ?
C5 Si2 C4 106.25(11) . . ?
N1 Si2 C6 108.13(8) . . ?
C5 Si2 C6 105.93(10) . . ?
C4 Si2 C6 105.87(10) . . ?
N1 Si2 Ca1 40.23(5) . . ?
C5 Si2 Ca1 130.87(8) . . ?
C4 Si2 Ca1 122.52(8) . . ?
C6 Si2 Ca1 68.10(6) . . ?
Si1 N1 Si2 126.56(9) . . ?
Si1 N1 Ca1 122.18(8) . . ?
Si2 N1 Ca1 111.25(7) . . ?
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 . . ?
C10 O1 C9 111.9(6) . . ?
C10 O1 Ca1 121.2(6) . . ?
C9 O1 Ca1 126.7(7) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C7A 107.3(4) . . ?
O1 C10 H10A 110.3 . . ?
C7A C10 H10A 110.3 . . ?
O1 C10 H10B 110.3 . . ?
C7A C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
C9A N2A C7A 109.3(8) . . ?
C9A N2A C8A 107.9(9) . . ?
C7A N2A C8A 109.7(7) . . ?
C9A N2A Ca1 113.2(8) . . ?
C7A N2A Ca1 94.6(5) . . ?
C8A N2A Ca1 121.0(5) . . ?
N2A C9A H9AA 109.5 . . ?
N2A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
N2A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N2A C7A C10 112.9(5) . . ?
N2A C7A Ca1 57.4(3) . . ?
C10 C7A Ca1 81.9(2) . . ?
N2A C7A H7AA 109.0 . . ?
C10 C7A H7AA 109.0 . . ?
Ca1 C7A H7AA 165.9 . . ?
N2A C7A H7AB 109.0 . . ?
C10 C7A H7AB 109.0 . . ?
Ca1 C7A H7AB 75.8 . . ?
H7AA C7A H7AB 107.8 . . ?
N2A C8A H8AA 109.5 . . ?
N2A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
N2A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_FO6428
_database_code_depnum_ccdc_archive 'CCDC 1907133'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H52 N4 Si4 Sr'
_chemical_formula_sum            'C18 H52 N4 Si4 Sr'
_chemical_formula_weight         524.62

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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                   8.5757(1)
_cell_length_b                   17.6605(2)
_cell_length_c                   20.4099(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.900(1)
_cell_angle_gamma                90
_cell_volume                     3024.67(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    6799
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6239
_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            6799
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3471
_reflns_number_gt                3224
_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)+(0.0176P)²+3.2332P] 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         3471
_refine_ls_number_parameters     131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Sr1 Sr 0.5000 0.559789(10) 0.2500 0.01626(6) Uani 1 2 d S . .
Si1 Si 0.75484(5) 0.61663(2) 0.40460(2) 0.01727(9) Uani 1 1 d . . .
Si2 Si 0.41457(5) 0.67627(2) 0.37402(2) 0.01760(9) Uani 1 1 d . . .
N1 N 0.56975(14) 0.62672(7) 0.35756(6) 0.0181(2) Uani 1 1 d . . .
N2 N 0.38962(16) 0.43146(7) 0.29921(7) 0.0229(3) Uani 1 1 d . . .
C1 C 0.8748(2) 0.54911(9) 0.36268(9) 0.0268(3) Uani 1 1 d . . .
H1A H 0.8203 0.5001 0.3559 0.040 Uiso 1 1 calc R . .
H1B H 0.9808 0.5424 0.3911 0.040 Uiso 1 1 calc R . .
H1C H 0.8853 0.5699 0.3193 0.040 Uiso 1 1 calc R . .
C2 C 0.87092(19) 0.70765(10) 0.41630(9) 0.0295(4) Uani 1 1 d . . .
H2A H 0.8165 0.7443 0.4399 0.044 Uiso 1 1 calc R . .
H2B H 0.8786 0.7281 0.3725 0.044 Uiso 1 1 calc R . .
H2C H 0.9782 0.6980 0.4427 0.044 Uiso 1 1 calc R . .
C3 C 0.7642(2) 0.57649(10) 0.49053(8) 0.0286(4) Uani 1 1 d . . .
H3A H 0.7171 0.6126 0.5174 0.043 Uiso 1 1 calc R . .
H3B H 0.8756 0.5672 0.5121 0.043 Uiso 1 1 calc R . .
H3C H 0.7048 0.5287 0.4869 0.043 Uiso 1 1 calc R . .
C4 C 0.4426(2) 0.78180(9) 0.37916(10) 0.0318(4) Uani 1 1 d . . .
H4A H 0.5347 0.7940 0.4147 0.048 Uiso 1 1 calc R . .
H4B H 0.3469 0.8056 0.3892 0.048 Uiso 1 1 calc R . .
H4C H 0.4608 0.8009 0.3363 0.048 Uiso 1 1 calc R . .
C5 C 0.3487(2) 0.64711(11) 0.45253(8) 0.0311(4) Uani 1 1 d . . .
H5A H 0.4342 0.6574 0.4914 0.047 Uiso 1 1 calc R . .
H5B H 0.3240 0.5929 0.4505 0.047 Uiso 1 1 calc R . .
H5C H 0.2534 0.6759 0.4566 0.047 Uiso 1 1 calc R . .
C6 C 0.23690(18) 0.66145(10) 0.30284(8) 0.0258(3) Uani 1 1 d . . .
H6A H 0.2087 0.6076 0.2997 0.039 Uiso 1 1 calc R . .
H6B H 0.2638 0.6781 0.2607 0.039 Uiso 1 1 calc R . .
H6C H 0.1463 0.6909 0.3113 0.039 Uiso 1 1 calc R . .
C7 C 0.4186(2) 0.36580(9) 0.25867(8) 0.0315(4) Uani 1 1 d . . .
H7A H 0.3367 0.3652 0.2167 0.038 Uiso 1 1 calc R . .
H7B H 0.4062 0.3188 0.2836 0.038 Uiso 1 1 calc R . .
C8 C 0.4858(2) 0.42490(10) 0.36756(8) 0.0287(4) Uani 1 1 d . . .
H8A H 0.4593 0.3776 0.3878 0.043 Uiso 1 1 calc R . .
H8B H 0.4630 0.4679 0.3945 0.043 Uiso 1 1 calc R . .
H8C H 0.5992 0.4249 0.3659 0.043 Uiso 1 1 calc R . .
C9 C 0.2205(2) 0.43183(13) 0.30397(11) 0.0443(5) Uani 1 1 d . . .
H9A H 0.1944 0.3840 0.3235 0.066 Uiso 1 1 calc R . .
H9B H 0.1536 0.4377 0.2591 0.066 Uiso 1 1 calc R . .
H9C H 0.2009 0.4740 0.3324 0.066 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
Sr1 N1 2.4561(12) . ?
Sr1 N1 2.4561(12) 2_655 ?
Sr1 N2 2.7264(13) . ?
Sr1 N2 2.7264(13) 2_655 ?
Sr1 C6 3.2374(16) 2_655 ?
Sr1 C8 3.4011(16) 2_655 ?
Sr1 Si2 3.4554(4) . ?
Sr1 Si2 3.4554(4) 2_655 ?
Sr1 Si1 3.5910(4) 2_655 ?
Sr1 Si1 3.5911(4) . ?
Si1 N1 1.6865(13) . ?
Si1 C3 1.8780(17) . ?
Si1 C2 1.8799(17) . ?
Si1 C1 1.8906(16) . ?
Si2 N1 1.6835(13) . ?
Si2 C5 1.8777(17) . ?
Si2 C4 1.8793(17) . ?
Si2 C6 1.8941(16) . ?
N2 C8 1.472(2) . ?
N2 C9 1.474(2) . ?
N2 C7 1.475(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 C7 1.510(4) 2_655 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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 Sr1 N1 122.47(6) . 2_655 ?
N1 Sr1 N2 96.31(4) . . ?
N1 Sr1 N2 133.65(4) 2_655 . ?
N1 Sr1 N2 133.65(4) . 2_655 ?
N1 Sr1 N2 96.31(4) 2_655 2_655 ?
N2 Sr1 N2 67.54(6) . 2_655 ?
N1 Sr1 C6 88.44(4) . 2_655 ?
N1 Sr1 C6 59.56(4) 2_655 2_655 ?
N2 Sr1 C6 154.49(4) . 2_655 ?
N2 Sr1 C6 91.12(4) 2_655 2_655 ?
N1 Sr1 C8 158.45(4) . 2_655 ?
N1 Sr1 C8 75.17(4) 2_655 2_655 ?
N2 Sr1 C8 75.12(4) . 2_655 ?
N2 Sr1 C8 24.80(4) 2_655 2_655 ?
C6 Sr1 C8 91.41(4) 2_655 2_655 ?
N1 Sr1 Si2 26.89(3) . . ?
N1 Sr1 Si2 108.60(3) 2_655 . ?
N2 Sr1 Si2 94.75(3) . . ?
N2 Sr1 Si2 155.08(3) 2_655 . ?
C6 Sr1 Si2 100.45(3) 2_655 . ?
C8 Sr1 Si2 167.85(3) 2_655 . ?
N1 Sr1 Si2 108.59(3) . 2_655 ?
N1 Sr1 Si2 26.89(3) 2_655 2_655 ?
N2 Sr1 Si2 155.08(3) . 2_655 ?
N2 Sr1 Si2 94.75(3) 2_655 2_655 ?
C6 Sr1 Si2 32.67(3) 2_655 2_655 ?
C8 Sr1 Si2 81.74(3) 2_655 2_655 ?
Si2 Sr1 Si2 106.929(14) . 2_655 ?
N1 Sr1 Si1 130.00(3) . 2_655 ?
N1 Sr1 Si1 24.25(3) 2_655 2_655 ?
N2 Sr1 Si1 111.19(3) . 2_655 ?
N2 Sr1 Si1 95.93(3) 2_655 2_655 ?
C6 Sr1 Si1 83.80(3) 2_655 2_655 ?
C8 Sr1 Si1 71.32(3) 2_655 2_655 ?
Si2 Sr1 Si1 107.139(10) . 2_655 ?
Si2 Sr1 Si1 51.135(9) 2_655 2_655 ?
N1 Sr1 Si1 24.25(3) . . ?
N1 Sr1 Si1 130.00(3) 2_655 . ?
N2 Sr1 Si1 95.93(3) . . ?
N2 Sr1 Si1 111.19(3) 2_655 . ?
C6 Sr1 Si1 78.35(3) 2_655 . ?
C8 Sr1 Si1 135.38(3) 2_655 . ?
Si2 Sr1 Si1 51.135(9) . . ?
Si2 Sr1 Si1 107.138(10) 2_655 . ?
Si1 Sr1 Si1 147.537(14) 2_655 . ?
N1 Si1 C3 115.19(7) . . ?
N1 Si1 C2 113.17(7) . . ?
C3 Si1 C2 106.53(8) . . ?
N1 Si1 C1 110.18(7) . . ?
C3 Si1 C1 105.19(8) . . ?
C2 Si1 C1 105.87(8) . . ?
N1 Si1 Sr1 36.73(4) . . ?
C3 Si1 Sr1 128.04(6) . . ?
C2 Si1 Sr1 124.13(6) . . ?
C1 Si1 Sr1 73.46(5) . . ?
N1 Si2 C5 114.66(7) . . ?
N1 Si2 C4 115.42(7) . . ?
C5 Si2 C4 106.37(9) . . ?
N1 Si2 C6 108.61(7) . . ?
C5 Si2 C6 106.29(8) . . ?
C4 Si2 C6 104.67(8) . . ?
N1 Si2 Sr1 41.29(4) . . ?
C5 Si2 Sr1 127.48(6) . . ?
C4 Si2 Sr1 125.96(6) . . ?
C6 Si2 Sr1 67.32(5) . . ?
Si2 N1 Si1 129.14(8) . . ?
Si2 N1 Sr1 111.82(6) . . ?
Si1 N1 Sr1 119.02(6) . . ?
C8 N2 C9 107.74(14) . . ?
C8 N2 C7 110.10(13) . . ?
C9 N2 C7 108.80(14) . . ?
C8 N2 Sr1 104.20(9) . . ?
C9 N2 Sr1 116.22(11) . . ?
C7 N2 Sr1 109.61(9) . . ?
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 . . ?
N2 C7 C7 113.72(12) . 2_655 ?
N2 C7 H7A 108.8 . . ?
C7 C7 H7A 108.8 2_655 . ?
N2 C7 H7B 108.8 . . ?
C7 C7 H7B 108.8 2_655 . ?
H7A C7 H7B 107.7 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_FO6240
_database_code_depnum_ccdc_archive 'CCDC 1907134'
_audit_update_record             
;
2019-05-07 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H49 N3 O Si4 Sr'
_chemical_formula_sum            'C17 H49 N3 O Si4 Sr'
_chemical_formula_weight         511.57

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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                   8.5565(3)
_cell_length_b                   17.3552(5)
_cell_length_c                   20.6264(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.138(1)
_cell_angle_gamma                90
_cell_volume                     3015.19(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    16826
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.066
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    1.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6706
_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            16826
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3446
_reflns_number_gt                3006
_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)+(0.0147P)²+7.8772P] 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         3446
_refine_ls_number_parameters     159
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0754
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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
Sr1 Sr 0.5000 0.560059(18) 0.2500 0.02995(10) Uani 1 2 d S . .
Si1 Si 0.43104(8) 0.67903(4) 0.37531(3) 0.02976(16) Uani 1 1 d . . .
Si2 Si 0.76320(8) 0.60996(4) 0.39918(3) 0.03031(16) Uani 1 1 d . . .
N1 N 0.5793(2) 0.62431(12) 0.35616(9) 0.0279(4) Uani 1 1 d . A .
C1 C 0.3671(4) 0.65395(19) 0.45544(13) 0.0457(7) Uani 1 1 d . A .
H1A H 0.4561 0.6618 0.4918 0.069 Uiso 1 1 calc R . .
H1B H 0.3336 0.5999 0.4545 0.069 Uiso 1 1 calc R . .
H1C H 0.2783 0.6871 0.4618 0.069 Uiso 1 1 calc R . .
C2 C 0.4707(4) 0.78575(17) 0.37782(17) 0.0514(8) Uani 1 1 d . A .
H2A H 0.5608 0.7971 0.4129 0.077 Uiso 1 1 calc R . .
H2B H 0.3764 0.8132 0.3865 0.077 Uiso 1 1 calc R . .
H2C H 0.4955 0.8025 0.3354 0.077 Uiso 1 1 calc R . .
C3 C 0.2502(3) 0.66471(16) 0.30875(13) 0.0359(6) Uani 1 1 d . A .
H3A H 0.2752 0.6805 0.2661 0.054 Uiso 1 1 calc R . .
H3B H 0.1622 0.6960 0.3188 0.054 Uiso 1 1 calc R . .
H3C H 0.2195 0.6102 0.3069 0.054 Uiso 1 1 calc R . .
C4 C 0.7697(4) 0.5652(2) 0.48251(15) 0.0622(9) Uani 1 1 d . A .
H4A H 0.7172 0.5993 0.5098 0.093 Uiso 1 1 calc R . .
H4B H 0.8805 0.5575 0.5036 0.093 Uiso 1 1 calc R . .
H4C H 0.7150 0.5154 0.4776 0.093 Uiso 1 1 calc R . .
C5 C 0.8837(3) 0.70063(18) 0.41354(17) 0.0519(8) Uani 1 1 d . A .
H5A H 0.8325 0.7365 0.4399 0.078 Uiso 1 1 calc R . .
H5B H 0.8912 0.7245 0.3711 0.078 Uiso 1 1 calc R . .
H5C H 0.9905 0.6883 0.4371 0.078 Uiso 1 1 calc R . .
C6 C 0.8777(4) 0.54286(18) 0.35265(15) 0.0484(7) Uani 1 1 d . A .
H6A H 0.8853 0.5655 0.3098 0.073 Uiso 1 1 calc R . .
H6B H 0.8227 0.4932 0.3460 0.073 Uiso 1 1 calc R . .
H6C H 0.9847 0.5351 0.3780 0.073 Uiso 1 1 calc R . .
O1 O 0.5800(11) 0.4362(5) 0.2000(6) 0.0248(10) Uani 0.25 1 d PDU A -1
N2 N 0.3863(14) 0.4324(7) 0.2932(8) 0.0248(10) Uani 0.25 1 d PDU A -1
C7 C 0.652(5) 0.4339(18) 0.1395(14) 0.0393(16) Uani 0.25 1 d PD A -1
H7A H 0.6364 0.3827 0.1193 0.059 Uiso 0.25 1 calc PR A -1
H7B H 0.7661 0.4447 0.1510 0.059 Uiso 0.25 1 calc PR A -1
H7C H 0.6016 0.4728 0.1082 0.059 Uiso 0.25 1 calc PR A -1
C8 C 0.5823(18) 0.3621(6) 0.2385(7) 0.0329(15) Uani 0.25 1 d PD A -1
H8A H 0.5102 0.3240 0.2130 0.040 Uiso 0.25 1 calc PR A -1
H8B H 0.6909 0.3403 0.2469 0.040 Uiso 0.25 1 calc PR A -1
C9 C 0.5292(14) 0.3789(7) 0.3026(8) 0.0329(15) Uani 0.25 1 d PD A -1
H9A H 0.6176 0.4031 0.3333 0.040 Uiso 0.25 1 calc PR A -1
H9B H 0.5016 0.3300 0.3226 0.040 Uiso 0.25 1 calc PR A -1
C10 C 0.2505(15) 0.3797(7) 0.2635(7) 0.0393(16) Uani 0.25 1 d PD A -1
H10A H 0.2566 0.3316 0.2887 0.059 Uiso 0.25 1 calc PR A -1
H10B H 0.2584 0.3682 0.2176 0.059 Uiso 0.25 1 calc PR A -1
H10C H 0.1491 0.4053 0.2650 0.059 Uiso 0.25 1 calc PR A -1
C11 C 0.382(3) 0.4306(16) 0.3665(8) 0.0393(16) Uani 0.25 1 d PD A -1
H11A H 0.3105 0.3896 0.3757 0.059 Uiso 0.25 1 calc PR A -1
H11B H 0.3446 0.4803 0.3801 0.059 Uiso 0.25 1 calc PR A -1
H11C H 0.4894 0.4206 0.3909 0.059 Uiso 0.25 1 calc PR A -1
O1A O 0.3780(11) 0.4441(6) 0.2882(5) 0.0248(10) Uani 0.25 1 d PDU A -2
N2A N 0.6015(13) 0.4182(7) 0.2009(6) 0.0248(10) Uani 0.25 1 d PDU A -2
C7A C 0.2989(16) 0.4330(10) 0.3462(6) 0.0393(16) Uani 0.25 1 d PD A -2
H7AA H 0.1916 0.4128 0.3316 0.059 Uiso 0.25 1 calc PR A -2
H7AB H 0.2928 0.4825 0.3685 0.059 Uiso 0.25 1 calc PR A -2
H7AC H 0.3603 0.3964 0.3768 0.059 Uiso 0.25 1 calc PR A -2
C8A C 0.3830(19) 0.3721(8) 0.2550(8) 0.0329(15) Uani 0.25 1 d P A -2
H8AA H 0.2769 0.3476 0.2479 0.040 Uiso 0.25 1 calc PR A -2
H8AB H 0.4593 0.3369 0.2819 0.040 Uiso 0.25 1 calc PR A -2
C9A C 0.4331(13) 0.3868(8) 0.1904(9) 0.0329(15) Uani 0.25 1 d PD A -2
H9AA H 0.3599 0.4244 0.1647 0.040 Uiso 0.25 1 calc PR A -2
H9AB H 0.4278 0.3383 0.1648 0.040 Uiso 0.25 1 calc PR A -2
C10A C 0.7062(18) 0.3750(8) 0.2462(7) 0.0393(16) Uani 0.25 1 d P A -2
H10D H 0.7161 0.3232 0.2286 0.059 Uiso 0.25 1 calc PR A -2
H10E H 0.6655 0.3715 0.2876 0.059 Uiso 0.25 1 calc PR A -2
H10F H 0.8105 0.4000 0.2542 0.059 Uiso 0.25 1 calc PR A -2
C11A C 0.650(6) 0.4468(13) 0.1376(14) 0.0393(16) Uani 0.25 1 d PD A -2
H11D H 0.6568 0.4030 0.1083 0.059 Uiso 0.25 1 calc PR A -2
H11E H 0.7531 0.4724 0.1479 0.059 Uiso 0.25 1 calc PR A -2
H11F H 0.5700 0.4833 0.1158 0.059 Uiso 0.25 1 calc PR A -2


_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
Sr1 N1 2.4444(19) 2_655 ?
Sr1 N1 2.4444(19) . ?
Sr1 O1A 2.460(10) 2_655 ?
Sr1 O1A 2.460(10) . ?
Sr1 O1 2.531(11) . ?
Sr1 O1 2.531(11) 2_655 ?
Sr1 N2 2.637(13) . ?
Sr1 N2 2.637(13) 2_655 ?
Sr1 N2A 2.854(12) . ?
Sr1 N2A 2.855(12) 2_655 ?
Sr1 C3 3.201(3) 2_655 ?
Sr1 C9A 3.261(14) 2_655 ?
Si1 N1 1.686(2) . ?
Si1 C1 1.881(3) . ?
Si1 C2 1.882(3) . ?
Si1 C3 1.896(3) . ?
Si2 N1 1.684(2) . ?
Si2 C5 1.876(3) . ?
Si2 C4 1.878(3) . ?
Si2 C6 1.889(3) . ?
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 . ?
O1 C7 1.4872(10) . ?
O1 C8 1.5097(10) . ?
N2 C11 1.5193(10) . ?
N2 C10 1.5198(10) . ?
N2 C9 1.5201(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.5001(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O1A C8A 1.430(16) . ?
O1A C7A 1.4873(10) . ?
N2A C10A 1.394(17) . ?
N2A C11A 1.5193(10) . ?
N2A C9A 1.5199(10) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A C9A 1.493(14) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 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 Sr1 N1 125.72(9) 2_655 . ?
N1 Sr1 O1A 98.8(3) 2_655 2_655 ?
N1 Sr1 O1A 126.4(3) . 2_655 ?
N1 Sr1 O1A 126.4(3) 2_655 . ?
N1 Sr1 O1A 98.8(3) . . ?
O1A Sr1 O1A 70.2(5) 2_655 . ?
N1 Sr1 O1 94.3(2) 2_655 . ?
N1 Sr1 O1 134.5(2) . . ?
O1A Sr1 O1 9.5(4) 2_655 . ?
O1A Sr1 O1 66.2(3) . . ?
N1 Sr1 O1 134.5(2) 2_655 2_655 ?
N1 Sr1 O1 94.3(2) . 2_655 ?
O1A Sr1 O1 66.2(3) 2_655 2_655 ?
O1A Sr1 O1 9.5(4) . 2_655 ?
O1 Sr1 O1 63.7(4) . 2_655 ?
N1 Sr1 N2 128.7(3) 2_655 . ?
N1 Sr1 N2 98.1(3) . . ?
O1A Sr1 N2 67.9(2) 2_655 . ?
O1A Sr1 N2 3.4(4) . . ?
O1 Sr1 N2 64.3(4) . . ?
O1 Sr1 N2 6.3(4) 2_655 . ?
N1 Sr1 N2 98.1(3) 2_655 2_655 ?
N1 Sr1 N2 128.7(3) . 2_655 ?
O1A Sr1 N2 3.4(4) 2_655 2_655 ?
O1A Sr1 N2 67.9(2) . 2_655 ?
O1 Sr1 N2 6.3(4) . 2_655 ?
O1 Sr1 N2 64.3(4) 2_655 2_655 ?
N2 Sr1 N2 65.7(6) . 2_655 ?
N1 Sr1 N2A 97.4(2) 2_655 . ?
N1 Sr1 N2A 131.1(2) . . ?
O1A Sr1 N2A 7.3(3) 2_655 . ?
O1A Sr1 N2A 65.2(4) . . ?
O1 Sr1 N2A 3.4(4) . . ?
O1 Sr1 N2A 62.2(2) 2_655 . ?
N2 Sr1 N2A 63.2(3) . . ?
N2 Sr1 N2A 3.9(4) 2_655 . ?
N1 Sr1 N2A 131.1(2) 2_655 2_655 ?
N1 Sr1 N2A 97.4(2) . 2_655 ?
O1A Sr1 N2A 65.2(4) 2_655 2_655 ?
O1A Sr1 N2A 7.3(3) . 2_655 ?
O1 Sr1 N2A 62.2(2) . 2_655 ?
O1 Sr1 N2A 3.4(4) 2_655 2_655 ?
N2 Sr1 N2A 3.9(4) . 2_655 ?
N2 Sr1 N2A 63.2(3) 2_655 2_655 ?
N2A Sr1 N2A 60.9(5) . 2_655 ?
N1 Sr1 C3 60.04(6) 2_655 2_655 ?
N1 Sr1 C3 88.96(7) . 2_655 ?
O1A Sr1 C3 89.6(2) 2_655 2_655 ?
O1A Sr1 C3 159.2(2) . 2_655 ?
O1 Sr1 C3 94.6(2) . 2_655 ?
O1 Sr1 C3 152.0(2) 2_655 2_655 ?
N2 Sr1 C3 156.2(3) . 2_655 ?
N2 Sr1 C3 92.2(3) 2_655 2_655 ?
N2A Sr1 C3 95.1(2) . 2_655 ?
N2A Sr1 C3 152.7(2) 2_655 2_655 ?
N1 Sr1 C9A 139.6(3) 2_655 2_655 ?
N1 Sr1 C9A 94.6(3) . 2_655 ?
O1A Sr1 C9A 46.4(4) 2_655 2_655 ?
O1A Sr1 C9A 35.0(3) . 2_655 ?
O1 Sr1 C9A 47.8(4) . 2_655 ?
O1 Sr1 C9A 26.5(3) 2_655 2_655 ?
N2 Sr1 C9A 31.6(4) . 2_655 ?
N2 Sr1 C9A 45.7(4) 2_655 2_655 ?
N2A Sr1 C9A 45.1(4) . 2_655 ?
N2A Sr1 C9A 27.78(14) 2_655 2_655 ?
C3 Sr1 C9A 125.5(2) 2_655 2_655 ?
N1 Si1 C1 115.00(12) . . ?
N1 Si1 C2 114.92(13) . . ?
C1 Si1 C2 106.41(15) . . ?
N1 Si1 C3 107.96(11) . . ?
C1 Si1 C3 106.22(13) . . ?
C2 Si1 C3 105.62(13) . . ?
N1 Si1 Sr1 41.42(7) . . ?
C1 Si1 Sr1 129.51(10) . . ?
C2 Si1 Sr1 123.88(11) . . ?
C3 Si1 Sr1 66.62(8) . . ?
N1 Si2 C5 113.32(12) . . ?
N1 Si2 C4 114.71(14) . . ?
C5 Si2 C4 105.99(17) . . ?
N1 Si2 C6 110.11(12) . . ?
C5 Si2 C6 106.10(15) . . ?
C4 Si2 C6 105.99(16) . . ?
N1 Si2 Sr1 36.45(7) . . ?
C5 Si2 Sr1 125.66(11) . . ?
C4 Si2 Sr1 126.77(12) . . ?
C6 Si2 Sr1 73.66(9) . . ?
Si2 N1 Si1 129.18(12) . . ?
Si2 N1 Sr1 119.39(10) . . ?
Si1 N1 Sr1 111.43(9) . . ?
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 . . ?
C7 O1 C8 116.8(14) . . ?
C7 O1 Sr1 123.1(13) . . ?
C8 O1 Sr1 119.2(8) . . ?
C11 N2 C10 103.8(16) . . ?
C11 N2 C9 91.0(12) . . ?
C10 N2 C9 103.0(10) . . ?
C11 N2 Sr1 115.3(15) . . ?
C10 N2 Sr1 132.1(9) . . ?
C9 N2 Sr1 102.7(8) . . ?
C9 C8 O1 108.7(11) . . ?
C9 C8 H8A 110.0 . . ?
O1 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
O1 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 N2 111.5(12) . . ?
C8 C9 Sr1 85.0(7) . . ?
N2 C9 Sr1 50.8(6) . . ?
C8 C9 H9A 109.3 . . ?
N2 C9 H9A 109.3 . . ?
Sr1 C9 H9A 79.2 . . ?
C8 C9 H9B 109.3 . . ?
N2 C9 H9B 109.3 . . ?
Sr1 C9 H9B 159.7 . . ?
H9A C9 H9B 108.0 . . ?
C8A O1A C7A 109.1(11) . . ?
C8A O1A Sr1 120.8(9) . . ?
C7A O1A Sr1 130.0(9) . . ?
C10A N2A C11A 120.8(19) . . ?
C10A N2A C9A 112.6(11) . . ?
C11A N2A C9A 113(2) . . ?
C10A N2A Sr1 115.2(8) . . ?
C11A N2A Sr1 99.7(9) . . ?
C9A N2A Sr1 91.2(7) . . ?
O1A C7A H7AA 109.5 . . ?
O1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
O1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1A C8A C9A 108.4(12) . . ?
O1A C8A Sr1 38.2(6) . . ?
C9A C8A Sr1 71.2(8) . . ?
O1A C8A H8AA 110.0 . . ?
C9A C8A H8AA 110.0 . . ?
Sr1 C8A H8AA 132.2 . . ?
O1A C8A H8AB 110.0 . . ?
C9A C8A H8AB 110.0 . . ?
Sr1 C8A H8AB 115.9 . . ?
H8AA C8A H8AB 108.4 . . ?
C8A C9A N2A 110.4(11) . . ?
C8A C9A Sr1 83.1(8) . . ?
N2A C9A Sr1 61.1(6) . . ?
C8A C9A H9AA 109.6 . . ?
N2A C9A H9AA 109.6 . . ?
Sr1 C9A H9AA 69.3 . . ?
C8A C9A H9AB 109.6 . . ?
N2A C9A H9AB 109.6 . . ?
Sr1 C9A H9AB 166.8 . . ?
H9AA C9A H9AB 108.1 . . ?
N2A C10A H10D 109.5 . . ?
N2A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
N2A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N2A C11A H11D 109.5 . . ?
N2A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
N2A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 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         0.509
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_FO6446
_database_code_depnum_ccdc_archive 'CCDC 1907131'
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H46 Mg N2 O2 Si4'
_chemical_formula_sum            'C16 H46 Mg N2 O2 Si4'
_chemical_formula_weight         435.22

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'
Mg Mg 0.0486 0.0363 '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/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.3703(2)
_cell_length_b                   34.2576(7)
_cell_length_c                   19.6484(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.452(1)
_cell_angle_gamma                90
_cell_volume                     5540.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    36137
_cell_measurement_theta_min      1.19
_cell_measurement_theta_max      27.42

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6995
_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            36137
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         27.42
_reflns_number_total             12416
_reflns_number_gt                10134
_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)+(0.0258P)²+4.8083P] 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         12416
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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
Mg1A Mg 1.03027(7) 0.346977(19) 0.74279(3) 0.01641(13) Uani 1 1 d . . .
Si1A Si 0.92092(7) 0.321117(17) 0.88697(3) 0.02087(12) Uani 1 1 d . . .
Si2A Si 1.19062(7) 0.278016(16) 0.83826(3) 0.01979(12) Uani 1 1 d . . .
Si3A Si 0.86710(7) 0.290918(16) 0.62023(3) 0.02031(12) Uani 1 1 d . . .
Si4A Si 1.11846(7) 0.348136(17) 0.59095(3) 0.02146(12) Uani 1 1 d . . .
O1A O 1.18119(16) 0.39617(4) 0.78253(7) 0.0227(3) Uani 1 1 d . . .
O2A O 0.87514(16) 0.39532(4) 0.72678(7) 0.0233(3) Uani 1 1 d . . .
N1A N 1.04774(19) 0.31445(5) 0.82868(8) 0.0183(3) Uani 1 1 d . . .
N2A N 1.00756(19) 0.32666(5) 0.64586(8) 0.0180(3) Uani 1 1 d . . .
C1A C 0.8221(3) 0.27478(7) 0.91010(12) 0.0347(5) Uani 1 1 d . . .
H1AA H 0.7495 0.2807 0.9426 0.052 Uiso 1 1 calc R . .
H1AB H 0.9060 0.2564 0.9316 0.052 Uiso 1 1 calc R . .
H1AC H 0.7593 0.2631 0.8681 0.052 Uiso 1 1 calc R . .
C2A C 1.0249(3) 0.34382(8) 0.97064(11) 0.0357(6) Uani 1 1 d . . .
H2AA H 0.9457 0.3477 1.0011 0.054 Uiso 1 1 calc R . .
H2AB H 1.0713 0.3691 0.9611 0.054 Uiso 1 1 calc R . .
H2AC H 1.1117 0.3265 0.9933 0.054 Uiso 1 1 calc R . .
C3A C 0.7452(3) 0.35445(8) 0.85279(12) 0.0344(5) Uani 1 1 d . . .
H3AA H 0.6687 0.3547 0.8851 0.052 Uiso 1 1 calc R . .
H3AB H 0.6899 0.3450 0.8075 0.052 Uiso 1 1 calc R . .
H3AC H 0.7859 0.3810 0.8480 0.052 Uiso 1 1 calc R . .
C4A C 1.3203(3) 0.27551(7) 0.92690(11) 0.0337(5) Uani 1 1 d . . .
H4AA H 1.4016 0.2549 0.9279 0.051 Uiso 1 1 calc R . .
H4AB H 1.2517 0.2698 0.9611 0.051 Uiso 1 1 calc R . .
H4AC H 1.3751 0.3006 0.9379 0.051 Uiso 1 1 calc R . .
C5A C 1.1038(3) 0.22735(6) 0.82020(11) 0.0301(5) Uani 1 1 d . . .
H5AA H 1.1927 0.2085 0.8232 0.045 Uiso 1 1 calc R . .
H5AB H 1.0376 0.2266 0.7737 0.045 Uiso 1 1 calc R . .
H5AC H 1.0361 0.2208 0.8543 0.045 Uiso 1 1 calc R . .
C6A C 1.3346(3) 0.28487(7) 0.77579(12) 0.0292(5) Uani 1 1 d . . .
H6AA H 1.4231 0.2658 0.7860 0.044 Uiso 1 1 calc R . .
H6AB H 1.3795 0.3114 0.7805 0.044 Uiso 1 1 calc R . .
H6AC H 1.2760 0.2810 0.7284 0.044 Uiso 1 1 calc R . .
C7A C 0.7375(3) 0.28144(7) 0.68766(11) 0.0282(5) Uani 1 1 d . . .
H7AA H 0.6632 0.2597 0.6726 0.042 Uiso 1 1 calc R . .
H7AB H 0.6746 0.3049 0.6937 0.042 Uiso 1 1 calc R . .
H7AC H 0.8074 0.2747 0.7317 0.042 Uiso 1 1 calc R . .
C8A C 0.9618(3) 0.24232(7) 0.60599(12) 0.0343(5) Uani 1 1 d . . .
H8AA H 0.8764 0.2226 0.5948 0.051 Uiso 1 1 calc R . .
H8AB H 1.0367 0.2346 0.6482 0.051 Uiso 1 1 calc R . .
H8AC H 1.0216 0.2445 0.5677 0.051 Uiso 1 1 calc R . .
C9A C 0.7185(3) 0.30337(7) 0.53897(11) 0.0314(5) Uani 1 1 d . . .
H9AA H 0.6407 0.2819 0.5275 0.047 Uiso 1 1 calc R . .
H9AB H 0.7775 0.3073 0.5007 0.047 Uiso 1 1 calc R . .
H9AC H 0.6601 0.3273 0.5464 0.047 Uiso 1 1 calc R . .
C10A C 1.3263(3) 0.36238(7) 0.63745(11) 0.0293(5) Uani 1 1 d . . .
H10A H 1.3857 0.3751 0.6049 0.044 Uiso 1 1 calc R . .
H10B H 1.3854 0.3390 0.6566 0.044 Uiso 1 1 calc R . .
H10C H 1.3163 0.3805 0.6751 0.044 Uiso 1 1 calc R . .
C11A C 1.1558(3) 0.31638(8) 0.51733(13) 0.0447(7) Uani 1 1 d . . .
H11A H 1.2153 0.3313 0.4874 0.067 Uiso 1 1 calc R . .
H11B H 1.0516 0.3077 0.4904 0.067 Uiso 1 1 calc R . .
H11C H 1.2201 0.2936 0.5358 0.067 Uiso 1 1 calc R . .
C12A C 1.0230(3) 0.39436(8) 0.55099(13) 0.0389(6) Uani 1 1 d . . .
H12A H 1.0871 0.4045 0.5178 0.058 Uiso 1 1 calc R . .
H12B H 1.0202 0.4138 0.5873 0.058 Uiso 1 1 calc R . .
H12C H 0.9121 0.3889 0.5270 0.058 Uiso 1 1 calc R . .
C13A C 1.3300(3) 0.39056(7) 0.83170(13) 0.0365(6) Uani 1 1 d . . .
H13A H 1.3850 0.4157 0.8416 0.055 Uiso 1 1 calc R . .
H13B H 1.4009 0.3726 0.8123 0.055 Uiso 1 1 calc R . .
H13C H 1.3049 0.3796 0.8746 0.055 Uiso 1 1 calc R . .
C14A C 1.0834(3) 0.42631(7) 0.80492(12) 0.0315(5) Uani 1 1 d . . .
H14A H 1.1474 0.4506 0.8149 0.038 Uiso 1 1 calc R . .
H14B H 1.0446 0.4181 0.8474 0.038 Uiso 1 1 calc R . .
C15A C 0.9420(3) 0.43289(6) 0.74699(13) 0.0333(5) Uani 1 1 d . . .
H15A H 0.8594 0.4496 0.7628 0.040 Uiso 1 1 calc R . .
H15B H 0.9785 0.4459 0.7075 0.040 Uiso 1 1 calc R . .
C16A C 0.7274(3) 0.39778(7) 0.67580(12) 0.0331(5) Uani 1 1 d . . .
H16A H 0.6407 0.4090 0.6971 0.050 Uiso 1 1 calc R . .
H16B H 0.6955 0.3716 0.6584 0.050 Uiso 1 1 calc R . .
H16C H 0.7458 0.4144 0.6374 0.050 Uiso 1 1 calc R . .
Mg1B Mg 0.46373(8) 0.597081(19) 0.75048(3) 0.01713(14) Uani 1 1 d . . .
Si1B Si 0.34952(7) 0.60034(2) 0.89938(3) 0.02673(14) Uani 1 1 d . . .
Si2B Si 0.61069(7) 0.544136(17) 0.87951(3) 0.02286(13) Uani 1 1 d . . .
Si3B Si 0.30550(6) 0.524492(16) 0.66388(3) 0.01875(12) Uani 1 1 d . . .
Si4B Si 0.58167(7) 0.564739(18) 0.61382(3) 0.02317(13) Uani 1 1 d . . .
O1B O 0.61044(18) 0.64834(4) 0.76854(8) 0.0288(3) Uani 1 1 d . . .
O2B O 0.31338(18) 0.64256(4) 0.70298(7) 0.0257(3) Uani 1 1 d . . .
N1B N 0.4764(2) 0.58056(5) 0.84935(8) 0.0204(3) Uani 1 1 d . . .
N2B N 0.44987(19) 0.56027(5) 0.67042(8) 0.0180(3) Uani 1 1 d . . .
C1B C 0.1739(3) 0.62721(8) 0.84627(11) 0.0345(5) Uani 1 1 d . . .
H1BA H 0.1003 0.6363 0.8764 0.052 Uiso 1 1 calc R . .
H1BB H 0.1152 0.6097 0.8110 0.052 Uiso 1 1 calc R . .
H1BC H 0.2147 0.6497 0.8237 0.052 Uiso 1 1 calc R . .
C2B C 0.4522(3) 0.63732(9) 0.96403(13) 0.0472(7) Uani 1 1 d . . .
H2BA H 0.3721 0.6486 0.9891 0.071 Uiso 1 1 calc R . .
H2BB H 0.4995 0.6581 0.9397 0.071 Uiso 1 1 calc R . .
H2BC H 0.5382 0.6245 0.9969 0.071 Uiso 1 1 calc R . .
C3B C 0.2522(3) 0.56339(9) 0.94960(14) 0.0501(7) Uani 1 1 d . . .
H3BA H 0.1773 0.5766 0.9750 0.075 Uiso 1 1 calc R . .
H3BB H 0.3365 0.5499 0.9824 0.075 Uiso 1 1 calc R . .
H3BC H 0.1921 0.5443 0.9176 0.075 Uiso 1 1 calc R . .
C4B C 0.7323(3) 0.55370(7) 0.96863(11) 0.0357(5) Uani 1 1 d . . .
H4BA H 0.8051 0.5316 0.9829 0.054 Uiso 1 1 calc R . .
H4BB H 0.6584 0.5570 1.0016 0.054 Uiso 1 1 calc R . .
H4BC H 0.7968 0.5775 0.9677 0.054 Uiso 1 1 calc R . .
C5B C 0.5101(3) 0.49509(7) 0.88360(12) 0.0378(6) Uani 1 1 d . . .
H5BA H 0.5935 0.4748 0.8937 0.057 Uiso 1 1 calc R . .
H5BB H 0.4400 0.4896 0.8390 0.057 Uiso 1 1 calc R . .
H5BC H 0.4445 0.4955 0.9202 0.057 Uiso 1 1 calc R . .
C6B C 0.7647(3) 0.53648(7) 0.82192(12) 0.0329(5) Uani 1 1 d . . .
H6BA H 0.8350 0.5144 0.8392 0.049 Uiso 1 1 calc R . .
H6BB H 0.8308 0.5601 0.8219 0.049 Uiso 1 1 calc R . .
H6BC H 0.7086 0.5310 0.7747 0.049 Uiso 1 1 calc R . .
C7B C 0.1624(2) 0.53414(6) 0.72572(11) 0.0255(4) Uani 1 1 d . . .
H7BA H 0.0761 0.5144 0.7191 0.038 Uiso 1 1 calc R . .
H7BB H 0.1142 0.5601 0.7168 0.038 Uiso 1 1 calc R . .
H7BC H 0.2223 0.5329 0.7734 0.038 Uiso 1 1 calc R . .
C8B C 0.3914(3) 0.47404(7) 0.68427(13) 0.0345(5) Uani 1 1 d . . .
H8BA H 0.3043 0.4564 0.6920 0.052 Uiso 1 1 calc R . .
H8BB H 0.4755 0.4751 0.7260 0.052 Uiso 1 1 calc R . .
H8BC H 0.4389 0.4645 0.6454 0.052 Uiso 1 1 calc R . .
C9B C 0.1739(3) 0.52010(8) 0.57593(11) 0.0345(5) Uani 1 1 d . . .
H9BA H 0.0925 0.4996 0.5769 0.052 Uiso 1 1 calc R . .
H9BB H 0.2414 0.5133 0.5418 0.052 Uiso 1 1 calc R . .
H9BC H 0.1191 0.5450 0.5632 0.052 Uiso 1 1 calc R . .
C10B C 0.7493(3) 0.60034(8) 0.64674(12) 0.0369(6) Uani 1 1 d . . .
H10D H 0.8254 0.6014 0.6143 0.055 Uiso 1 1 calc R . .
H10E H 0.8070 0.5918 0.6922 0.055 Uiso 1 1 calc R . .
H10F H 0.7028 0.6263 0.6508 0.055 Uiso 1 1 calc R . .
C11B C 0.6856(3) 0.51751(8) 0.59950(13) 0.0421(6) Uani 1 1 d . . .
H11D H 0.7695 0.5224 0.5717 0.063 Uiso 1 1 calc R . .
H11E H 0.6055 0.4991 0.5751 0.063 Uiso 1 1 calc R . .
H11F H 0.7358 0.5064 0.6443 0.063 Uiso 1 1 calc R . .
C12B C 0.4849(3) 0.58343(9) 0.52570(12) 0.0438(7) Uani 1 1 d . . .
H12D H 0.5651 0.5832 0.4951 0.066 Uiso 1 1 calc R . .
H12E H 0.4461 0.6102 0.5299 0.066 Uiso 1 1 calc R . .
H12F H 0.3931 0.5666 0.5063 0.066 Uiso 1 1 calc R . .
C13B C 0.7536(3) 0.64957(8) 0.82156(14) 0.0444(6) Uani 1 1 d . . .
H13D H 0.8162 0.6731 0.8158 0.067 Uiso 1 1 calc R . .
H13E H 0.8204 0.6264 0.8178 0.067 Uiso 1 1 calc R . .
H13F H 0.7218 0.6500 0.8672 0.067 Uiso 1 1 calc R . .
C14B C 0.5117(3) 0.68211(7) 0.77134(15) 0.0422(6) Uani 1 1 d . . .
H14C H 0.5775 0.7062 0.7719 0.051 Uiso 1 1 calc R . .
H14D H 0.4625 0.6816 0.8135 0.051 Uiso 1 1 calc R . .
C15B C 0.3820(3) 0.68087(7) 0.70766(15) 0.0479(7) Uani 1 1 d . . .
H15C H 0.2971 0.7006 0.7109 0.057 Uiso 1 1 calc R . .
H15D H 0.4292 0.6866 0.6661 0.057 Uiso 1 1 calc R . .
C16B C 0.1841(3) 0.63792(8) 0.64440(12) 0.0381(6) Uani 1 1 d . . .
H16D H 0.0919 0.6543 0.6505 0.057 Uiso 1 1 calc R . .
H16E H 0.1500 0.6105 0.6406 0.057 Uiso 1 1 calc R . .
H16F H 0.2225 0.6457 0.6022 0.057 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
Mg1A N2A 2.0040(16) . ?
Mg1A N1A 2.0053(17) . ?
Mg1A O2A 2.0927(15) . ?
Mg1A O1A 2.1652(15) . ?
Mg1A Si2A 3.1604(8) . ?
Mg1A Si3A 3.1873(8) . ?
Mg1A Si4A 3.2009(8) . ?
Mg1A Si1A 3.2541(8) . ?
Si1A N1A 1.7123(16) . ?
Si1A C2A 1.883(2) . ?
Si1A C1A 1.883(2) . ?
Si1A C3A 1.887(2) . ?
Si2A N1A 1.7152(17) . ?
Si2A C4A 1.880(2) . ?
Si2A C6A 1.884(2) . ?
Si2A C5A 1.890(2) . ?
Si3A N2A 1.7089(17) . ?
Si3A C9A 1.886(2) . ?
Si3A C7A 1.886(2) . ?
Si3A C8A 1.886(2) . ?
Si4A N2A 1.7118(16) . ?
Si4A C10A 1.877(2) . ?
Si4A C12A 1.880(2) . ?
Si4A C11A 1.881(2) . ?
O1A C14A 1.435(3) . ?
O1A C13A 1.444(2) . ?
O2A C15A 1.431(3) . ?
O2A C16A 1.446(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.503(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
Mg1B N2B 2.0028(17) . ?
Mg1B N1B 2.0077(16) . ?
Mg1B O2B 2.1110(15) . ?
Mg1B O1B 2.1352(16) . ?
Mg1B Si3B 3.1647(8) . ?
Mg1B Si2B 3.1779(8) . ?
Mg1B Si4B 3.2209(8) . ?
Mg1B Si1B 3.2405(8) . ?
Si1B N1B 1.7124(17) . ?
Si1B C3B 1.879(3) . ?
Si1B C1B 1.882(2) . ?
Si1B C2B 1.887(2) . ?
Si2B N1B 1.7116(18) . ?
Si2B C6B 1.882(2) . ?
Si2B C4B 1.888(2) . ?
Si2B C5B 1.888(2) . ?
Si3B N2B 1.7097(17) . ?
Si3B C9B 1.879(2) . ?
Si3B C7B 1.884(2) . ?
Si3B C8B 1.887(2) . ?
Si4B N2B 1.7096(16) . ?
Si4B C11B 1.882(3) . ?
Si4B C10B 1.883(2) . ?
Si4B C12B 1.886(2) . ?
O1B C14B 1.429(3) . ?
O1B C13B 1.439(3) . ?
O2B C15B 1.429(3) . ?
O2B C16B 1.438(3) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B C15B 1.501(4) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 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
N2A Mg1A N1A 125.92(7) . . ?
N2A Mg1A O2A 100.52(6) . . ?
N1A Mg1A O2A 120.98(7) . . ?
N2A Mg1A O1A 124.17(7) . . ?
N1A Mg1A O1A 100.39(6) . . ?
O2A Mg1A O1A 75.15(6) . . ?
N2A Mg1A Si2A 105.15(5) . . ?
N1A Mg1A Si2A 29.17(5) . . ?
O2A Mg1A Si2A 149.98(5) . . ?
O1A Mg1A Si2A 102.16(4) . . ?
N2A Mg1A Si3A 28.24(5) . . ?
N1A Mg1A Si3A 104.88(5) . . ?
O2A Mg1A Si3A 101.19(4) . . ?
O1A Mg1A Si3A 152.06(5) . . ?
Si2A Mg1A Si3A 94.34(2) . . ?
N2A Mg1A Si4A 27.96(5) . . ?
N1A Mg1A Si4A 142.87(5) . . ?
O2A Mg1A Si4A 95.27(5) . . ?
O1A Mg1A Si4A 96.22(4) . . ?
Si2A Mg1A Si4A 114.68(2) . . ?
Si3A Mg1A Si4A 56.150(18) . . ?
N2A Mg1A Si1A 137.70(5) . . ?
N1A Mg1A Si1A 26.51(5) . . ?
O2A Mg1A Si1A 94.67(5) . . ?
O1A Mg1A Si1A 97.80(4) . . ?
Si2A Mg1A Si1A 55.665(18) . . ?
Si3A Mg1A Si1A 110.13(2) . . ?
Si4A Mg1A Si1A 164.50(3) . . ?
N1A Si1A C2A 113.25(9) . . ?
N1A Si1A C1A 113.69(10) . . ?
C2A Si1A C1A 106.93(11) . . ?
N1A Si1A C3A 112.35(9) . . ?
C2A Si1A C3A 105.52(11) . . ?
C1A Si1A C3A 104.36(11) . . ?
N1A Si1A Mg1A 31.52(6) . . ?
C2A Si1A Mg1A 119.29(8) . . ?
C1A Si1A Mg1A 130.15(8) . . ?
C3A Si1A Mg1A 81.34(7) . . ?
N1A Si2A C4A 114.13(10) . . ?
N1A Si2A C6A 110.69(9) . . ?
C4A Si2A C6A 106.22(11) . . ?
N1A Si2A C5A 114.27(9) . . ?
C4A Si2A C5A 105.65(11) . . ?
C6A Si2A C5A 105.17(10) . . ?
N1A Si2A Mg1A 34.74(5) . . ?
C4A Si2A Mg1A 134.09(8) . . ?
C6A Si2A Mg1A 76.88(7) . . ?
C5A Si2A Mg1A 117.88(7) . . ?
N2A Si3A C9A 113.59(9) . . ?
N2A Si3A C7A 111.64(9) . . ?
C9A Si3A C7A 104.99(10) . . ?
N2A Si3A C8A 113.00(10) . . ?
C9A Si3A C8A 107.72(10) . . ?
C7A Si3A C8A 105.24(11) . . ?
N2A Si3A Mg1A 33.70(5) . . ?
C9A Si3A Mg1A 129.03(8) . . ?
C7A Si3A Mg1A 78.19(7) . . ?
C8A Si3A Mg1A 120.64(8) . . ?
N2A Si4A C10A 111.45(9) . . ?
N2A Si4A C12A 112.79(10) . . ?
C10A Si4A C12A 105.69(11) . . ?
N2A Si4A C11A 114.90(10) . . ?
C10A Si4A C11A 104.83(12) . . ?
C12A Si4A C11A 106.45(13) . . ?
N2A Si4A Mg1A 33.29(5) . . ?
C10A Si4A Mg1A 84.24(7) . . ?
C12A Si4A Mg1A 104.33(8) . . ?
C11A Si4A Mg1A 143.93(9) . . ?
C14A O1A C13A 111.18(16) . . ?
C14A O1A Mg1A 110.03(12) . . ?
C13A O1A Mg1A 120.90(13) . . ?
C15A O2A C16A 112.46(16) . . ?
C15A O2A Mg1A 118.01(12) . . ?
C16A O2A Mg1A 125.43(13) . . ?
Si1A N1A Si2A 121.88(9) . . ?
Si1A N1A Mg1A 121.97(9) . . ?
Si2A N1A Mg1A 116.08(8) . . ?
Si3A N2A Si4A 123.02(9) . . ?
Si3A N2A Mg1A 118.07(9) . . ?
Si4A N2A Mg1A 118.74(9) . . ?
Si1A C1A H1AA 109.5 . . ?
Si1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
Si1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1A C3A H3AA 109.5 . . ?
Si1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
Si1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
Si2A C4A H4AA 109.5 . . ?
Si2A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
Si2A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
Si2A C5A H5AA 109.5 . . ?
Si2A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
Si2A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
Si2A C6A H6AA 109.5 . . ?
Si2A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
Si2A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Si3A C7A H7AA 109.5 . . ?
Si3A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
Si3A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
Si3A C8A H8AA 109.5 . . ?
Si3A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
Si3A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
Si3A C9A H9AA 109.5 . . ?
Si3A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
Si3A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Si4A C10A H10A 109.5 . . ?
Si4A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
Si4A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
Si4A C11A H11A 109.5 . . ?
Si4A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
Si4A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si4A C12A H12A 109.5 . . ?
Si4A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
Si4A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
O1A C13A H13A 109.5 . . ?
O1A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
O1A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
O1A C14A C15A 106.89(17) . . ?
O1A C14A H14A 110.3 . . ?
C15A C14A H14A 110.3 . . ?
O1A C14A H14B 110.3 . . ?
C15A C14A H14B 110.3 . . ?
H14A C14A H14B 108.6 . . ?
O2A C15A C14A 106.85(17) . . ?
O2A C15A H15A 110.4 . . ?
C14A C15A H15A 110.4 . . ?
O2A C15A H15B 110.4 . . ?
C14A C15A H15B 110.4 . . ?
H15A C15A H15B 108.6 . . ?
O2A C16A H16A 109.5 . . ?
O2A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O2A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N2B Mg1B N1B 124.59(7) . . ?
N2B Mg1B O2B 99.94(7) . . ?
N1B Mg1B O2B 123.95(7) . . ?
N2B Mg1B O1B 126.72(7) . . ?
N1B Mg1B O1B 98.23(7) . . ?
O2B Mg1B O1B 75.24(6) . . ?
N2B Mg1B Si3B 28.85(5) . . ?
N1B Mg1B Si3B 104.01(6) . . ?
O2B Mg1B Si3B 100.63(5) . . ?
O1B Mg1B Si3B 155.17(5) . . ?
N2B Mg1B Si2B 103.07(5) . . ?
N1B Mg1B Si2B 28.63(5) . . ?
O2B Mg1B Si2B 152.55(5) . . ?
O1B Mg1B Si2B 102.07(5) . . ?
Si3B Mg1B Si2B 92.53(2) . . ?
N2B Mg1B Si4B 27.32(5) . . ?
N1B Mg1B Si4B 137.67(6) . . ?
O2B Mg1B Si4B 97.68(5) . . ?
O1B Mg1B Si4B 99.64(5) . . ?
Si3B Mg1B Si4B 56.162(18) . . ?
Si2B Mg1B Si4B 109.63(2) . . ?
N2B Mg1B Si1B 138.26(5) . . ?
N1B Mg1B Si1B 26.95(5) . . ?
O2B Mg1B Si1B 97.11(5) . . ?
O1B Mg1B Si1B 94.39(5) . . ?
Si3B Mg1B Si1B 110.44(2) . . ?
Si2B Mg1B Si1B 55.547(19) . . ?
Si4B Mg1B Si1B 161.76(3) . . ?
N1B Si1B C3B 114.08(12) . . ?
N1B Si1B C1B 112.26(9) . . ?
C3B Si1B C1B 104.55(12) . . ?
N1B Si1B C2B 113.45(10) . . ?
C3B Si1B C2B 106.65(13) . . ?
C1B Si1B C2B 105.04(12) . . ?
N1B Si1B Mg1B 32.09(6) . . ?
C3B Si1B Mg1B 132.68(10) . . ?
C1B Si1B Mg1B 81.08(7) . . ?
C2B Si1B Mg1B 117.26(9) . . ?
N1B Si2B C6B 111.84(9) . . ?
N1B Si2B C4B 113.85(10) . . ?
C6B Si2B C4B 105.60(11) . . ?
N1B Si2B C5B 113.17(10) . . ?
C6B Si2B C5B 105.15(12) . . ?
C4B Si2B C5B 106.54(11) . . ?
N1B Si2B Mg1B 34.20(5) . . ?
C6B Si2B Mg1B 78.94(7) . . ?
C4B Si2B Mg1B 134.95(8) . . ?
C5B Si2B Mg1B 115.52(7) . . ?
N2B Si3B C9B 114.52(10) . . ?
N2B Si3B C7B 110.45(9) . . ?
C9B Si3B C7B 105.76(10) . . ?
N2B Si3B C8B 113.82(10) . . ?
C9B Si3B C8B 105.02(11) . . ?
C7B Si3B C8B 106.63(11) . . ?
N2B Si3B Mg1B 34.42(5) . . ?
C9B Si3B Mg1B 132.50(8) . . ?
C7B Si3B Mg1B 76.62(7) . . ?
C8B Si3B Mg1B 119.97(8) . . ?
N2B Si4B C11B 112.99(10) . . ?
N2B Si4B C10B 111.29(9) . . ?
C11B Si4B C10B 105.80(12) . . ?
N2B Si4B C12B 114.03(10) . . ?
C11B Si4B C12B 106.74(13) . . ?
C10B Si4B C12B 105.35(12) . . ?
N2B Si4B Mg1B 32.53(6) . . ?
C11B Si4B Mg1B 129.81(8) . . ?
C10B Si4B Mg1B 79.22(7) . . ?
C12B Si4B Mg1B 120.20(9) . . ?
C14B O1B C13B 111.10(18) . . ?
C14B O1B Mg1B 110.67(13) . . ?
C13B O1B Mg1B 121.52(14) . . ?
C15B O2B C16B 112.84(17) . . ?
C15B O2B Mg1B 116.69(14) . . ?
C16B O2B Mg1B 125.01(13) . . ?
Si2B N1B Si1B 121.77(9) . . ?
Si2B N1B Mg1B 117.17(9) . . ?
Si1B N1B Mg1B 120.96(9) . . ?
Si3B N2B Si4B 123.09(10) . . ?
Si3B N2B Mg1B 116.73(8) . . ?
Si4B N2B Mg1B 120.15(9) . . ?
Si1B C1B H1BA 109.5 . . ?
Si1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
Si1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
Si1B C2B H2BA 109.5 . . ?
Si1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
Si1B C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
Si1B C3B H3BA 109.5 . . ?
Si1B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
Si1B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
Si2B C4B H4BA 109.5 . . ?
Si2B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
Si2B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
Si2B C5B H5BA 109.5 . . ?
Si2B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
Si2B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
Si2B C6B H6BA 109.5 . . ?
Si2B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
Si2B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
Si3B C7B H7BA 109.5 . . ?
Si3B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
Si3B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
Si3B C8B H8BA 109.5 . . ?
Si3B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
Si3B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
Si3B C9B H9BA 109.5 . . ?
Si3B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
Si3B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
Si4B C10B H10D 109.5 . . ?
Si4B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
Si4B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
Si4B C11B H11D 109.5 . . ?
Si4B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
Si4B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
Si4B C12B H12D 109.5 . . ?
Si4B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
Si4B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1B C13B H13D 109.5 . . ?
O1B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
O1B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
O1B C14B C15B 106.3(2) . . ?
O1B C14B H14C 110.5 . . ?
C15B C14B H14C 110.5 . . ?
O1B C14B H14D 110.5 . . ?
C15B C14B H14D 110.5 . . ?
H14C C14B H14D 108.7 . . ?
O2B C15B C14B 107.52(19) . . ?
O2B C15B H15C 110.2 . . ?
C14B C15B H15C 110.2 . . ?
O2B C15B H15D 110.2 . . ?
C14B C15B H15D 110.2 . . ?
H15C C15B H15D 108.5 . . ?
O2B C16B H16D 109.5 . . ?
O2B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
O2B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.054
