# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_FO5702
_database_code_depnum_ccdc_archive 'CCDC 1536282'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H36 I2 N4 Na2 O2'
_chemical_formula_sum            'C21 H36 I2 N4 Na2 O2'
_chemical_formula_weight         676.32

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   9.0975(2)
_cell_length_b                   9.4329(2)
_cell_length_c                   17.3409(3)
_cell_angle_alpha                82.054(1)
_cell_angle_beta                 84.621(1)
_cell_angle_gamma                83.115(1)
_cell_volume                     1458.69(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9604
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6702
_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            9604
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.53
_reflns_number_total             6617
_reflns_number_gt                6121
_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+2.1457P] 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         6617
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0591
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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
Na1 Na 0.66567(11) 0.58788(11) 0.44282(6) 0.0277(2) Uani 1 1 d . . .
Na2 Na 0.40671(12) 0.36027(11) 0.07050(6) 0.0312(2) Uani 1 1 d . . .
I1 I 0.341065(19) 0.706258(18) 0.458164(10) 0.03071(5) Uani 1 1 d . . .
I2 I 0.67906(2) 0.315185(19) -0.043978(11) 0.03907(6) Uani 1 1 d . . .
O1 O 0.7989(2) 0.7301(2) 0.49953(12) 0.0387(5) Uani 1 1 d . . .
O2 O 0.1965(3) 0.2513(3) 0.07010(19) 0.0660(8) Uani 1 1 d . C .
N1 N 0.6732(2) 0.5397(2) 0.24382(12) 0.0231(4) Uani 1 1 d . B .
N2 N 0.8763(2) 0.6150(2) 0.26285(11) 0.0227(4) Uani 1 1 d . B .
N3 N 0.5343(2) 0.3339(2) 0.26077(12) 0.0270(4) Uani 1 1 d . . .
N4 N 0.5131(2) 0.1281(2) 0.22942(12) 0.0281(4) Uani 1 1 d . . .
C1 C 0.5276(3) 0.4894(3) 0.25800(15) 0.0273(5) Uani 1 1 d . B .
H1A H 0.4648 0.5364 0.2161 0.033 Uiso 1 1 calc R . .
H1B H 0.4805 0.5178 0.3082 0.033 Uiso 1 1 calc R . .
C2 C 0.7480(3) 0.5754(2) 0.30203(14) 0.0229(5) Uani 1 1 d . . .
C3 C 0.7523(3) 0.5561(3) 0.17169(14) 0.0278(5) Uani 1 1 d . . .
H3A H 0.7223 0.5370 0.1235 0.033 Uiso 1 1 calc R B .
C4 C 0.8805(3) 0.6047(3) 0.18366(14) 0.0274(5) Uani 1 1 d . B .
H4A H 0.9586 0.6274 0.1453 0.033 Uiso 1 1 calc R . .
C5 C 0.9927(3) 0.6664(3) 0.30185(14) 0.0278(5) Uani 1 1 d . . .
H5A H 0.9769 0.6327 0.3590 0.033 Uiso 1 1 calc R B .
C6 C 1.1453(3) 0.6016(4) 0.27389(19) 0.0503(9) Uani 1 1 d . B .
H6A H 1.1473 0.4967 0.2786 0.075 Uiso 1 1 calc R . .
H6B H 1.2195 0.6264 0.3058 0.075 Uiso 1 1 calc R . .
H6C H 1.1679 0.6397 0.2191 0.075 Uiso 1 1 calc R . .
C7 C 0.9783(4) 0.8296(3) 0.2919(2) 0.0515(8) Uani 1 1 d . B .
H7A H 0.8775 0.8664 0.3100 0.077 Uiso 1 1 calc R . .
H7B H 0.9980 0.8660 0.2366 0.077 Uiso 1 1 calc R . .
H7C H 1.0501 0.8618 0.3226 0.077 Uiso 1 1 calc R . .
C8 C 0.4888(3) 0.2700(3) 0.20258(14) 0.0245(5) Uani 1 1 d . C .
C9 C 0.5861(4) 0.2347(3) 0.32118(17) 0.0410(7) Uani 1 1 d . C .
H9A H 0.6231 0.2549 0.3675 0.049 Uiso 1 1 calc R . .
C10 C 0.5736(4) 0.1041(3) 0.30138(17) 0.0422(7) Uani 1 1 d . C .
H10A H 0.6008 0.0135 0.3307 0.051 Uiso 1 1 calc R . .
C11 C 0.4834(3) 0.0148(3) 0.18432(15) 0.0298(5) Uani 1 1 d . A .
H11A H 0.4133 0.0573 0.1441 0.036 Uiso 0.44(4) 1 calc PR A 1
H11B H 0.4425 0.0655 0.1351 0.036 Uiso 0.56(4) 1 calc PR A 2
C12 C 0.415(3) -0.1096(18) 0.2371(10) 0.043(4) Uani 0.44(4) 1 d P A 1
H12A H 0.3971 -0.1828 0.2052 0.065 Uiso 0.44(4) 1 calc PR A 1
H12B H 0.3214 -0.0726 0.2634 0.065 Uiso 0.44(4) 1 calc PR A 1
H12C H 0.4843 -0.1525 0.2762 0.065 Uiso 0.44(4) 1 calc PR A 1
C13 C 0.632(3) -0.0437(19) 0.1428(11) 0.043(3) Uani 0.44(4) 1 d P A 1
H13A H 0.6148 -0.1194 0.1124 0.065 Uiso 0.44(4) 1 calc PR A 1
H13B H 0.7024 -0.0835 0.1819 0.065 Uiso 0.44(4) 1 calc PR A 1
H13C H 0.6740 0.0348 0.1078 0.065 Uiso 0.44(4) 1 calc PR A 1
C12A C 0.363(2) -0.068(3) 0.2269(9) 0.055(4) Uani 0.56(4) 1 d P A 2
H12D H 0.2770 -0.0004 0.2408 0.083 Uiso 0.56(4) 1 calc PR A 2
H12E H 0.3994 -0.1238 0.2745 0.083 Uiso 0.56(4) 1 calc PR A 2
H12F H 0.3333 -0.1329 0.1932 0.083 Uiso 0.56(4) 1 calc PR A 2
C13A C 0.618(2) -0.075(2) 0.1604(15) 0.064(5) Uani 0.56(4) 1 d P A 2
H13D H 0.5920 -0.1485 0.1307 0.096 Uiso 0.56(4) 1 calc PR A 2
H13E H 0.6666 -0.1225 0.2068 0.096 Uiso 0.56(4) 1 calc PR A 2
H13F H 0.6865 -0.0150 0.1276 0.096 Uiso 0.56(4) 1 calc PR A 2
C14 C 0.8939(16) 0.6535(14) 0.5632(8) 0.042(3) Uani 0.409(11) 1 d P B 1
H14A H 0.8539 0.5634 0.5878 0.050 Uiso 0.409(11) 1 calc PR B 1
H14B H 0.9977 0.6302 0.5422 0.050 Uiso 0.409(11) 1 calc PR B 1
C15 C 0.8852(15) 0.7604(11) 0.6208(6) 0.052(3) Uani 0.409(11) 1 d P B 1
H15A H 0.7918 0.7596 0.6550 0.062 Uiso 0.409(11) 1 calc PR B 1
H15B H 0.9709 0.7422 0.6533 0.062 Uiso 0.409(11) 1 calc PR B 1
C16 C 0.8891(14) 0.8964(10) 0.5675(7) 0.060(4) Uani 0.409(11) 1 d P B 1
H16A H 0.9913 0.9088 0.5445 0.072 Uiso 0.409(11) 1 calc PR B 1
H16B H 0.8507 0.9802 0.5950 0.072 Uiso 0.409(11) 1 calc PR B 1
C17 C 0.786(3) 0.878(2) 0.5038(11) 0.073(6) Uani 0.409(11) 1 d P B 1
H17A H 0.6814 0.9135 0.5187 0.088 Uiso 0.409(11) 1 calc PR B 1
H17B H 0.8173 0.9308 0.4529 0.088 Uiso 0.409(11) 1 calc PR B 1
C14A C 0.9275(12) 0.6810(14) 0.5342(6) 0.057(3) Uani 0.591(11) 1 d P B 2
H14C H 1.0123 0.6762 0.4941 0.069 Uiso 0.591(11) 1 calc PR B 2
H14D H 0.9205 0.5833 0.5626 0.069 Uiso 0.591(11) 1 calc PR B 2
C15A C 0.9504(8) 0.7855(8) 0.5909(4) 0.0454(17) Uani 0.591(11) 1 d P B 2
H15C H 1.0219 0.8538 0.5676 0.055 Uiso 0.591(11) 1 calc PR B 2
H15D H 0.9860 0.7334 0.6404 0.055 Uiso 0.591(11) 1 calc PR B 2
C16A C 0.7932(7) 0.8636(6) 0.6041(3) 0.0423(17) Uani 0.591(11) 1 d P B 2
H16C H 0.7327 0.8090 0.6457 0.051 Uiso 0.591(11) 1 calc PR B 2
H16D H 0.7963 0.9620 0.6172 0.051 Uiso 0.591(11) 1 calc PR B 2
C17A C 0.7367(14) 0.8663(13) 0.5266(7) 0.043(2) Uani 0.591(11) 1 d P B 2
H17C H 0.6268 0.8744 0.5309 0.052 Uiso 0.591(11) 1 calc PR B 2
H17D H 0.7696 0.9488 0.4901 0.052 Uiso 0.591(11) 1 calc PR B 2
C18 C 0.0721(6) 0.3177(6) 0.1050(4) 0.0547(18) Uani 0.696(9) 1 d P C 1
H18A H 0.0148 0.3824 0.0659 0.066 Uiso 0.696(9) 1 calc PR C 1
H18B H 0.0980 0.3749 0.1445 0.066 Uiso 0.696(9) 1 calc PR C 1
C18A C 0.0967(13) 0.2339(14) 0.1647(6) 0.049(4) Uani 0.304(9) 1 d P C 2
H18C H 0.1488 0.1614 0.2025 0.058 Uiso 0.304(9) 1 calc PR C 2
H18D H 0.0762 0.3270 0.1860 0.058 Uiso 0.304(9) 1 calc PR C 2
C19 C -0.0205(5) 0.1914(4) 0.1449(2) 0.0642(11) Uani 1 1 d . . .
H19A H 0.0142 0.1493 0.1964 0.077 Uiso 0.409(11) 1 calc PR B 1
H19B H -0.1282 0.2234 0.1507 0.077 Uiso 0.409(11) 1 calc PR B 1
H19C H -0.0866 0.2756 0.1232 0.077 Uiso 0.591(11) 1 calc PR B 2
H19D H -0.0742 0.1431 0.1916 0.077 Uiso 0.591(11) 1 calc PR B 2
C20 C 0.0166(4) 0.0876(4) 0.0844(2) 0.0502(8) Uani 1 1 d . C .
H20A H -0.0692 0.0871 0.0534 0.060 Uiso 1 1 calc R . .
H20B H 0.0436 -0.0114 0.1100 0.060 Uiso 1 1 calc R . .
C21 C 0.1479(4) 0.1423(4) 0.0323(2) 0.0530(9) Uani 1 1 d . . .
H21A H 0.2286 0.0632 0.0268 0.064 Uiso 1 1 calc R C .
H21B H 0.1171 0.1826 -0.0202 0.064 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
Na1 O1 2.283(2) . ?
Na1 C2 2.500(2) . ?
Na1 I1 3.0303(10) . ?
Na1 I1 3.0585(10) 2_666 ?
Na1 Na1 3.8649(19) 2_666 ?
Na2 O2 2.277(2) . ?
Na2 C8 2.481(3) . ?
Na2 I2 3.0492(10) 2_665 ?
Na2 I2 3.0528(11) . ?
Na2 C18 3.110(5) . ?
Na2 Na2 3.784(2) 2_665 ?
I1 Na1 3.0585(10) 2_666 ?
I2 Na2 3.0492(10) 2_665 ?
O1 C14A 1.367(12) . ?
O1 C17 1.39(2) . ?
O1 C17A 1.461(12) . ?
O1 C14 1.516(15) . ?
O2 C18 1.359(5) . ?
O2 C21 1.425(4) . ?
O2 C18A 1.795(11) . ?
N1 C2 1.369(3) . ?
N1 C3 1.382(3) . ?
N1 C1 1.449(3) . ?
N2 C2 1.360(3) . ?
N2 C4 1.387(3) . ?
N2 C5 1.470(3) . ?
N3 C8 1.363(3) . ?
N3 C9 1.382(3) . ?
N3 C1 1.455(3) . ?
N4 C8 1.354(3) . ?
N4 C10 1.390(3) . ?
N4 C11 1.472(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 C4 1.346(4) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C5 C6 1.513(4) . ?
C5 C7 1.516(4) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.344(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C13A 1.467(19) . ?
C11 C12A 1.499(14) . ?
C11 C12 1.539(15) . ?
C11 C13 1.55(2) . ?
C11 H11A 1.0000 . ?
C11 H11B 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14 C15 1.504(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.475(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.56(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C14A C15A 1.530(13) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.540(9) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.478(14) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18 C19 1.585(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18A C19 1.274(12) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19 C20 1.521(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C20 C21 1.525(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Na1 C2 112.93(8) . . ?
O1 Na1 I1 108.31(6) . . ?
C2 Na1 I1 109.57(6) . . ?
O1 Na1 I1 110.01(6) . 2_666 ?
C2 Na1 I1 114.06(6) . 2_666 ?
I1 Na1 I1 101.20(3) . 2_666 ?
O1 Na1 Na1 121.14(7) . 2_666 ?
C2 Na1 Na1 125.83(7) . 2_666 ?
I1 Na1 Na1 50.92(2) . 2_666 ?
I1 Na1 Na1 50.28(2) 2_666 2_666 ?
O2 Na2 C8 102.28(11) . . ?
O2 Na2 I2 107.70(8) . 2_665 ?
C8 Na2 I2 113.89(7) . 2_665 ?
O2 Na2 I2 123.70(8) . . ?
C8 Na2 I2 106.35(7) . . ?
I2 Na2 I2 103.34(3) 2_665 . ?
O2 Na2 C18 23.28(10) . . ?
C8 Na2 C18 98.18(14) . . ?
I2 Na2 C18 89.05(10) 2_665 . ?
I2 Na2 C18 144.64(10) . . ?
O2 Na2 Na2 133.83(10) . 2_665 ?
C8 Na2 Na2 123.60(7) . 2_665 ?
I2 Na2 Na2 51.71(2) 2_665 2_665 ?
I2 Na2 Na2 51.63(3) . 2_665 ?
C18 Na2 Na2 130.13(13) . 2_665 ?
Na1 I1 Na1 78.80(3) . 2_666 ?
Na2 I2 Na2 76.66(3) 2_665 . ?
C14A O1 C17 103.0(11) . . ?
C14A O1 C17A 109.5(8) . . ?
C17 O1 C17A 23.1(9) . . ?
C14A O1 C14 23.6(6) . . ?
C17 O1 C14 108.6(11) . . ?
C17A O1 C14 105.4(7) . . ?
C14A O1 Na1 123.7(5) . . ?
C17 O1 Na1 133.1(10) . . ?
C17A O1 Na1 123.8(5) . . ?
C14 O1 Na1 115.9(5) . . ?
C18 O2 C21 105.9(3) . . ?
C18 O2 C18A 43.3(4) . . ?
C21 O2 C18A 103.9(4) . . ?
C18 O2 Na2 115.2(2) . . ?
C21 O2 Na2 137.9(2) . . ?
C18A O2 Na2 111.8(4) . . ?
C2 N1 C3 112.64(19) . . ?
C2 N1 C1 122.7(2) . . ?
C3 N1 C1 124.7(2) . . ?
C2 N2 C4 112.3(2) . . ?
C2 N2 C5 122.30(19) . . ?
C4 N2 C5 125.4(2) . . ?
C8 N3 C9 112.4(2) . . ?
C8 N3 C1 122.7(2) . . ?
C9 N3 C1 124.9(2) . . ?
C8 N4 C10 112.4(2) . . ?
C8 N4 C11 122.5(2) . . ?
C10 N4 C11 125.1(2) . . ?
N1 C1 N3 112.3(2) . . ?
N1 C1 H1A 109.1 . . ?
N3 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N3 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 N1 102.38(19) . . ?
N2 C2 Na1 127.65(16) . . ?
N1 C2 Na1 129.76(16) . . ?
C4 C3 N1 106.0(2) . . ?
C4 C3 H3A 127.0 . . ?
N1 C3 H3A 127.0 . . ?
C3 C4 N2 106.7(2) . . ?
C3 C4 H4A 126.7 . . ?
N2 C4 H4A 126.7 . . ?
N2 C5 C6 111.0(2) . . ?
N2 C5 C7 110.6(2) . . ?
C6 C5 C7 112.5(3) . . ?
N2 C5 H5A 107.5 . . ?
C6 C5 H5A 107.5 . . ?
C7 C5 H5A 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 N3 102.7(2) . . ?
N4 C8 Na2 122.99(16) . . ?
N3 C8 Na2 134.02(17) . . ?
C10 C9 N3 106.3(2) . . ?
C10 C9 H9A 126.8 . . ?
N3 C9 H9A 126.8 . . ?
C9 C10 N4 106.2(2) . . ?
C9 C10 H10A 126.9 . . ?
N4 C10 H10A 126.9 . . ?
C13A C11 N4 113.0(7) . . ?
C13A C11 C12A 114.4(7) . . ?
N4 C11 C12A 110.0(6) . . ?
C13A C11 C12 94.2(7) . . ?
N4 C11 C12 111.7(6) . . ?
C12A C11 C12 23.0(6) . . ?
C13A C11 C13 15.6(12) . . ?
N4 C11 C13 108.3(8) . . ?
C12A C11 C13 128.7(9) . . ?
C12 C11 C13 109.4(8) . . ?
C13A C11 H11A 118.8 . . ?
N4 C11 H11A 109.1 . . ?
C12A C11 H11A 89.1 . . ?
C12 C11 H11A 109.1 . . ?
C13 C11 H11A 109.1 . . ?
C13A C11 H11B 106.3 . . ?
N4 C11 H11B 106.3 . . ?
C12A C11 H11B 106.3 . . ?
C12 C11 H11B 124.8 . . ?
C13 C11 H11B 94.3 . . ?
H11A C11 H11B 17.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C15 C14 O1 103.8(8) . . ?
C15 C14 H14A 111.0 . . ?
O1 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
O1 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C16 C15 C14 100.9(9) . . ?
C16 C15 H15A 111.6 . . ?
C14 C15 H15A 111.6 . . ?
C16 C15 H15B 111.6 . . ?
C14 C15 H15B 111.6 . . ?
H15A C15 H15B 109.4 . . ?
C15 C16 C17 103.0(9) . . ?
C15 C16 H16A 111.2 . . ?
C17 C16 H16A 111.2 . . ?
C15 C16 H16B 111.2 . . ?
C17 C16 H16B 111.2 . . ?
H16A C16 H16B 109.1 . . ?
O1 C17 C16 105.4(14) . . ?
O1 C17 H17A 110.7 . . ?
C16 C17 H17A 110.7 . . ?
O1 C17 H17B 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
O1 C14A C15A 107.9(8) . . ?
O1 C14A H14C 110.1 . . ?
C15A C14A H14C 110.1 . . ?
O1 C14A H14D 110.1 . . ?
C15A C14A H14D 110.1 . . ?
H14C C14A H14D 108.4 . . ?
C14A C15A C16A 102.4(6) . . ?
C14A C15A H15C 111.3 . . ?
C16A C15A H15C 111.3 . . ?
C14A C15A H15D 111.3 . . ?
C16A C15A H15D 111.3 . . ?
H15C C15A H15D 109.2 . . ?
C17A C16A C15A 100.9(6) . . ?
C17A C16A H16C 111.6 . . ?
C15A C16A H16C 111.6 . . ?
C17A C16A H16D 111.6 . . ?
C15A C16A H16D 111.6 . . ?
H16C C16A H16D 109.4 . . ?
O1 C17A C16A 105.4(8) . . ?
O1 C17A H17C 110.7 . . ?
C16A C17A H17C 110.7 . . ?
O1 C17A H17D 110.7 . . ?
C16A C17A H17D 110.7 . . ?
H17C C17A H17D 108.8 . . ?
O2 C18 C19 105.2(4) . . ?
O2 C18 Na2 41.49(17) . . ?
C19 C18 Na2 136.1(4) . . ?
O2 C18 H18A 110.7 . . ?
C19 C18 H18A 110.7 . . ?
Na2 C18 H18A 108.8 . . ?
O2 C18 H18B 110.7 . . ?
C19 C18 H18B 110.7 . . ?
Na2 C18 H18B 72.9 . . ?
H18A C18 H18B 108.8 . . ?
C19 C18A O2 98.0(6) . . ?
C19 C18A H18C 112.2 . . ?
O2 C18A H18C 112.2 . . ?
C19 C18A H18D 112.2 . . ?
O2 C18A H18D 112.2 . . ?
H18C C18A H18D 109.8 . . ?
C18A C19 C20 111.2(6) . . ?
C18A C19 C18 49.7(6) . . ?
C20 C19 C18 99.3(3) . . ?
C18A C19 H19A 62.7 . . ?
C20 C19 H19A 111.9 . . ?
C18 C19 H19A 111.9 . . ?
C18A C19 H19B 135.5 . . ?
C20 C19 H19B 111.9 . . ?
C18 C19 H19B 111.9 . . ?
H19A C19 H19B 109.6 . . ?
C18A C19 H19C 109.4 . . ?
C20 C19 H19C 109.4 . . ?
C18 C19 H19C 68.8 . . ?
H19A C19 H19C 137.8 . . ?
H19B C19 H19C 44.4 . . ?
C18A C19 H19D 109.4 . . ?
C20 C19 H19D 109.4 . . ?
C18 C19 H19D 150.0 . . ?
H19A C19 H19D 49.3 . . ?
H19B C19 H19D 65.5 . . ?
H19C C19 H19D 108.0 . . ?
C19 C20 C21 105.7(3) . . ?
C19 C20 H20A 110.6 . . ?
C21 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
C21 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
O2 C21 C20 106.0(3) . . ?
O2 C21 H21A 110.5 . . ?
C20 C21 H21A 110.5 . . ?
O2 C21 H21B 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_FO5436
_database_code_depnum_ccdc_archive 'CCDC 1536281'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H72 Li4 N4 Si8'
_chemical_formula_sum            'C24 H72 Li4 N4 Si8'
_chemical_formula_weight         669.33

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.6901(3)
_cell_length_b                   8.6914(2)
_cell_length_c                   27.0435(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.465(1)
_cell_angle_gamma                90
_cell_volume                     3214.82(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    22337
_cell_measurement_theta_min      1.489
_cell_measurement_theta_max      27.465

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.691
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    0.180
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-scource
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22337
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.489
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7244
_reflns_number_gt                6826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1202P)²+6.8862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7244
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2515
_refine_ls_wR_factor_gt          0.2487
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 1.27561(6) -0.28698(10) 0.24680(3) 0.0306(2) Uani 1 1 d . . . . .
Si2 Si 1.27429(6) 0.04170(10) 0.27769(3) 0.0293(2) Uani 1 1 d . . . . .
Si3 Si 1.03217(9) -0.28297(12) 0.38981(4) 0.0419(3) Uani 1 1 d . . . . .
Si4 Si 0.94622(6) 0.03213(10) 0.38610(3) 0.0288(2) Uani 1 1 d . . . . .
Li1 Li 1.0893(4) -0.1142(7) 0.30183(19) 0.0323(11) Uani 1 1 d . . . . .
Li2 Li 0.9011(4) -0.1347(7) 0.29332(19) 0.0291(10) Uani 1 1 d . . . . .
N1 N 1.21441(17) -0.1226(3) 0.25999(9) 0.0260(5) Uani 1 1 d . . . . .
N2 N 0.99011(19) -0.1273(3) 0.35785(9) 0.0265(5) Uani 1 1 d . . . . .
C1 C 1.3766(3) -0.2581(5) 0.20215(17) 0.0520(10) Uani 1 1 d . . . . .
H1A H 1.428410 -0.194888 0.217859 0.078 Uiso 1 1 calc R U . . .
H1B H 1.350163 -0.206204 0.172309 0.078 Uiso 1 1 calc R U . . .
H1C H 1.403422 -0.358292 0.193145 0.078 Uiso 1 1 calc R U . . .
C2 C 1.3346(3) -0.3895(5) 0.30227(15) 0.0439(9) Uani 1 1 d . . . . .
H2A H 1.385732 -0.324022 0.317568 0.066 Uiso 1 1 calc R U . . .
H2B H 1.363543 -0.486384 0.291530 0.066 Uiso 1 1 calc R U . . .
H2C H 1.284979 -0.411131 0.326399 0.066 Uiso 1 1 calc R U . . .
C3 C 1.1888(3) -0.4266(4) 0.21493(16) 0.0451(9) Uani 1 1 d . . . . .
H3A H 1.223667 -0.521871 0.207638 0.068 Uiso 1 1 calc R U . . .
H3B H 1.162411 -0.381185 0.183996 0.068 Uiso 1 1 calc R U . . .
H3C H 1.135044 -0.449554 0.236574 0.068 Uiso 1 1 calc R U . . .
C4 C 1.3690(3) 0.0157(5) 0.32977(16) 0.0484(9) Uani 1 1 d . . . . .
H4A H 1.401474 0.114274 0.336888 0.073 Uiso 1 1 calc R U . . .
H4B H 1.417596 -0.060106 0.320078 0.073 Uiso 1 1 calc R U . . .
H4C H 1.337220 -0.020428 0.359399 0.073 Uiso 1 1 calc R U . . .
C5 C 1.3423(3) 0.1434(5) 0.22690(16) 0.0476(9) Uani 1 1 d . . . . .
H5A H 1.365858 0.243501 0.239052 0.071 Uiso 1 1 calc R U . . .
H5B H 1.297943 0.158449 0.197889 0.071 Uiso 1 1 calc R U . . .
H5C H 1.398012 0.080330 0.217677 0.071 Uiso 1 1 calc R U . . .
C6 C 1.1844(3) 0.1836(4) 0.30134(15) 0.0402(8) Uani 1 1 d . . . . .
H6A H 1.218197 0.280109 0.309826 0.060 Uiso 1 1 calc R U . . .
H6B H 1.154955 0.141791 0.330868 0.060 Uiso 1 1 calc R U . . .
H6C H 1.133176 0.203180 0.275702 0.060 Uiso 1 1 calc R U . . .
C7 C 1.1480(5) -0.2399(7) 0.4297(2) 0.0806(12) Uani 1 1 d . . . . .
H7A H 1.134040 -0.159613 0.453829 0.121 Uiso 1 1 calc R U . . .
H7B H 1.199745 -0.204390 0.408457 0.121 Uiso 1 1 calc R U . . .
H7C H 1.169577 -0.333498 0.447136 0.121 Uiso 1 1 calc R U . . .
C8 C 0.9449(5) -0.3736(7) 0.4320(2) 0.0806(12) Uani 1 1 d . . . . .
H8A H 0.973953 -0.467570 0.446218 0.121 Uiso 1 1 calc R U . . .
H8B H 0.884178 -0.399283 0.413301 0.121 Uiso 1 1 calc R U . . .
H8C H 0.930694 -0.301601 0.458618 0.121 Uiso 1 1 calc R U . . .
C9 C 1.0687(3) -0.4381(4) 0.34638(15) 0.0403(8) Uani 1 1 d . . . . .
H9A H 1.095441 -0.525503 0.365406 0.060 Uiso 1 1 calc R U . . .
H9B H 1.118355 -0.398392 0.324690 0.060 Uiso 1 1 calc R U . . .
H9C H 1.011280 -0.471609 0.326290 0.060 Uiso 1 1 calc R U . . .
C10 C 1.0342(4) 0.1273(5) 0.43170(16) 0.0569(11) Uani 1 1 d . . . . .
H10A H 1.034256 0.072138 0.463300 0.085 Uiso 1 1 calc R U . . .
H10B H 1.014196 0.234257 0.436706 0.085 Uiso 1 1 calc R U . . .
H10C H 1.100064 0.125233 0.418875 0.085 Uiso 1 1 calc R U . . .
C11 C 0.8315(3) -0.0041(6) 0.4201(2) 0.0637(13) Uani 1 1 d . . . . .
H11A H 0.810649 0.091477 0.435687 0.096 Uiso 1 1 calc R U . . .
H11B H 0.844206 -0.082612 0.445551 0.096 Uiso 1 1 calc R U . . .
H11C H 0.779797 -0.040101 0.396672 0.096 Uiso 1 1 calc R U . . .
C12 C 0.9143(3) 0.1829(4) 0.33824(14) 0.0402(8) Uani 1 1 d . . . . .
H12A H 0.885161 0.271908 0.354241 0.060 Uiso 1 1 calc R U . . .
H12B H 0.867465 0.140253 0.313465 0.060 Uiso 1 1 calc R U . . .
H12C H 0.973674 0.214988 0.322064 0.060 Uiso 1 1 calc R U . . .


_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 1.701(3) . ?
Si1 C3 1.882(4) . ?
Si1 C1 1.891(4) . ?
Si1 C2 1.895(4) . ?
Si1 Li2 2.925(5) 2_755 ?
Si2 N1 1.705(3) . ?
Si2 C6 1.874(3) . ?
Si2 C4 1.887(4) . ?
Si2 C5 1.909(4) . ?
Si2 Li1 2.970(5) . ?
Si3 N2 1.693(3) . ?
Si3 C8 1.861(7) . ?
Si3 C9 1.870(4) . ?
Si3 C7 1.916(7) . ?
Si3 Li1 2.930(6) . ?
Si4 N2 1.704(3) . ?
Si4 C10 1.878(4) . ?
Si4 C12 1.880(4) . ?
Si4 C11 1.880(4) . ?
Si4 Li2 2.941(5) . ?
Li1 N2 2.080(5) . ?
Li1 N1 2.095(5) . ?
Li1 Li2 2.583(7) . ?
Li1 Li2 2.588(7) 2_755 ?
Li2 N2 2.086(6) . ?
Li2 N1 2.096(6) 2_755 ?
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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C3 109.29(15) . . ?
N1 Si1 C1 113.74(17) . . ?
C3 Si1 C1 104.9(2) . . ?
N1 Si1 C2 115.19(16) . . ?
C3 Si1 C2 107.36(19) . . ?
C1 Si1 C2 105.65(19) . . ?
N1 Si1 Li2 44.84(14) . 2_755 ?
C3 Si1 Li2 68.03(16) . 2_755 ?
C1 Si1 Li2 108.59(18) . 2_755 ?
C2 Si1 Li2 145.45(16) . 2_755 ?
N1 Si2 C6 109.42(14) . . ?
N1 Si2 C4 114.60(17) . . ?
C6 Si2 C4 105.32(19) . . ?
N1 Si2 C5 115.41(16) . . ?
C6 Si2 C5 106.77(18) . . ?
C4 Si2 C5 104.57(19) . . ?
N1 Si2 Li1 43.55(13) . . ?
C6 Si2 Li1 69.32(16) . . ?
C4 Si2 Li1 110.29(18) . . ?
C5 Si2 Li1 144.72(17) . . ?
N2 Si3 C8 116.0(2) . . ?
N2 Si3 C9 110.47(15) . . ?
C8 Si3 C9 106.0(2) . . ?
N2 Si3 C7 112.7(2) . . ?
C8 Si3 C7 106.0(3) . . ?
C9 Si3 C7 104.9(2) . . ?
N2 Si3 Li1 44.12(14) . . ?
C8 Si3 Li1 155.5(2) . . ?
C9 Si3 Li1 76.29(17) . . ?
C7 Si3 Li1 96.6(2) . . ?
N2 Si4 C10 115.08(18) . . ?
N2 Si4 C12 109.50(15) . . ?
C10 Si4 C12 105.6(2) . . ?
N2 Si4 C11 113.63(19) . . ?
C10 Si4 C11 106.2(3) . . ?
C12 Si4 C11 106.2(2) . . ?
N2 Si4 Li2 44.08(13) . . ?
C10 Si4 Li2 151.96(19) . . ?
C12 Si4 Li2 73.86(16) . . ?
C11 Si4 Li2 100.7(2) . . ?
N2 Li1 N1 165.0(3) . . ?
N2 Li1 Li2 51.80(17) . . ?
N1 Li1 Li2 141.7(3) . . ?
N2 Li1 Li2 141.5(3) . 2_755 ?
N1 Li1 Li2 51.89(17) . 2_755 ?
Li2 Li1 Li2 90.0(2) . 2_755 ?
N2 Li1 Si3 34.51(12) . . ?
N1 Li1 Si3 132.4(3) . . ?
Li2 Li1 Si3 74.81(18) . . ?
Li2 Li1 Si3 143.1(3) 2_755 . ?
N2 Li1 Si2 140.7(3) . . ?
N1 Li1 Si2 34.12(11) . . ?
Li2 Li1 Si2 150.3(3) . . ?
Li2 Li1 Si2 74.49(17) 2_755 . ?
Si3 Li1 Si2 131.82(19) . . ?
N2 Li2 N1 165.9(3) . 2_755 ?
N2 Li2 Li1 51.60(17) . . ?
N1 Li2 Li1 141.1(3) 2_755 . ?
N2 Li2 Li1 141.0(3) . 2_755 ?
N1 Li2 Li1 51.83(17) 2_755 2_755 ?
Li1 Li2 Li1 89.5(2) . 2_755 ?
N2 Li2 Si1 140.2(2) . 2_755 ?
N1 Li2 Si1 34.92(11) 2_755 2_755 ?
Li1 Li2 Si1 150.5(2) . 2_755 ?
Li1 Li2 Si1 74.87(17) 2_755 2_755 ?
N2 Li2 Si4 34.63(11) . . ?
N1 Li2 Si4 133.4(2) 2_755 . ?
Li1 Li2 Si4 73.61(17) . . ?
Li1 Li2 Si4 142.8(3) 2_755 . ?
Si1 Li2 Si4 132.81(17) 2_755 . ?
Si1 N1 Si2 121.79(14) . . ?
Si1 N1 Li1 124.3(2) . . ?
Si2 N1 Li1 102.3(2) . . ?
Si1 N1 Li2 100.24(19) . 2_755 ?
Si2 N1 Li2 125.1(2) . 2_755 ?
Li1 N1 Li2 76.3(2) . 2_755 ?
Si3 N2 Si4 122.66(15) . . ?
Si3 N2 Li1 101.4(2) . . ?
Si4 N2 Li1 122.4(2) . . ?
Si3 N2 Li2 125.2(2) . . ?
Si4 N2 Li2 101.29(19) . . ?
Li1 N2 Li2 76.6(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 . . ?
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 . . ?

_refine_diff_density_max         1.366
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.098


####################################################################### 
# 
# 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_FO6251
_database_code_depnum_ccdc_archive 'CCDC 1536284'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H58 Li N5 Si2, C7 H8'
_chemical_formula_sum            'C44 H66 Li N5 Si2'
_chemical_formula_weight         728.14

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'
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'
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                   11.9364(2)
_cell_length_b                   23.8335(4)
_cell_length_c                   15.9497(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.007(1)
_cell_angle_gamma                90
_cell_volume                     4534.69(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    36164
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6999
_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            36164
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10382
_reflns_number_gt                8269
_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)+(0.0736P)²+4.3970P] 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         10382
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1808
_refine_ls_wR_factor_gt          0.1662
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Li1 Li 0.7460(3) 0.30971(15) 0.2285(2) 0.0308(7) Uani 1 1 d . B .
Si1 Si 0.84647(5) 0.39400(2) 0.35451(4) 0.03090(15) Uani 1 1 d . . .
Si2 Si 0.93304(7) 0.38910(4) 0.17861(5) 0.0498(2) Uani 1 1 d . . .
N1 N 0.79923(14) 0.16748(7) 0.21780(10) 0.0259(3) Uani 1 1 d . B .
N2 N 0.68670(14) 0.20203(7) 0.12591(10) 0.0266(4) Uani 1 1 d . B .
N3 N 0.53842(14) 0.27120(7) 0.12223(10) 0.0266(4) Uani 1 1 d . B .
N4 N 0.46306(14) 0.32709(7) 0.20672(10) 0.0266(4) Uani 1 1 d . B .
N5 N 0.84936(15) 0.37074(7) 0.25601(11) 0.0309(4) Uani 1 1 d . B .
C1 C 0.75753(16) 0.21803(9) 0.19099(12) 0.0264(4) Uani 1 1 d . . .
C2 C 0.75665(18) 0.12257(9) 0.17091(13) 0.0311(4) Uani 1 1 d . . .
H2A H 0.7745 0.0840 0.1786 0.037 Uiso 1 1 calc R B .
C3 C 0.68549(18) 0.14435(9) 0.11265(13) 0.0311(4) Uani 1 1 d . B .
H3A H 0.6430 0.1245 0.0709 0.037 Uiso 1 1 calc R . .
C4 C 0.62360(18) 0.24240(9) 0.07506(12) 0.0301(4) Uani 1 1 d . . .
H4A H 0.5870 0.2228 0.0268 0.036 Uiso 1 1 calc R B .
H4B H 0.6759 0.2705 0.0527 0.036 Uiso 1 1 calc R . .
C5 C 0.42385(18) 0.26678(9) 0.10662(14) 0.0321(5) Uani 1 1 d . . .
H5A H 0.3867 0.2433 0.0664 0.038 Uiso 1 1 calc R B .
C6 C 0.37593(17) 0.30242(9) 0.15992(13) 0.0313(4) Uani 1 1 d . B .
H6A H 0.2980 0.3094 0.1647 0.038 Uiso 1 1 calc R . .
C7 C 0.56621(17) 0.30882(8) 0.18442(12) 0.0260(4) Uani 1 1 d . . .
C8 C 0.44672(17) 0.37199(9) 0.26622(12) 0.0282(4) Uani 1 1 d . . .
C9 C 0.41250(19) 0.35901(10) 0.34697(14) 0.0356(5) Uani 1 1 d . B .
C10 C 0.3998(2) 0.40351(12) 0.40245(15) 0.0465(6) Uani 1 1 d . . .
H10A H 0.3759 0.3962 0.4576 0.056 Uiso 1 1 calc R B .
C11 C 0.4211(2) 0.45790(12) 0.37878(16) 0.0494(7) Uani 1 1 d . B .
H11A H 0.4139 0.4876 0.4180 0.059 Uiso 1 1 calc R . .
C12 C 0.4531(2) 0.46952(11) 0.29826(16) 0.0454(6) Uani 1 1 d . . .
H12A H 0.4666 0.5073 0.2825 0.055 Uiso 1 1 calc R B .
C13 C 0.46585(19) 0.42687(9) 0.23968(13) 0.0330(5) Uani 1 1 d . B .
C14 C 0.3898(2) 0.29927(12) 0.37400(16) 0.0464(6) Uani 1 1 d . . .
H14A H 0.4243 0.2725 0.3341 0.056 Uiso 1 1 calc R B .
C15 C 0.4386(3) 0.28850(15) 0.4654(2) 0.0639(8) Uani 1 1 d . B .
H15A H 0.4301 0.2488 0.4796 0.096 Uiso 1 1 calc R . .
H15B H 0.3979 0.3115 0.5052 0.096 Uiso 1 1 calc R . .
H15C H 0.5182 0.2985 0.4685 0.096 Uiso 1 1 calc R . .
C16 C 0.2664(3) 0.28851(18) 0.3769(2) 0.0781(11) Uani 1 1 d . B .
H16A H 0.2323 0.2921 0.3204 0.117 Uiso 1 1 calc R . .
H16B H 0.2324 0.3159 0.4142 0.117 Uiso 1 1 calc R . .
H16C H 0.2537 0.2505 0.3982 0.117 Uiso 1 1 calc R . .
C17 C 0.4970(2) 0.44138(10) 0.15083(14) 0.0380(5) Uani 1 1 d . . .
H17A H 0.5018 0.4055 0.1186 0.046 Uiso 1 1 calc R B .
C18 C 0.6110(2) 0.46955(16) 0.14961(19) 0.0622(8) Uani 1 1 d . B .
H18A H 0.6668 0.4458 0.1790 0.093 Uiso 1 1 calc R . .
H18B H 0.6074 0.5061 0.1777 0.093 Uiso 1 1 calc R . .
H18C H 0.6324 0.4749 0.0914 0.093 Uiso 1 1 calc R . .
C19 C 0.4070(2) 0.47763(14) 0.10770(16) 0.0521(7) Uani 1 1 d . B .
H19A H 0.3341 0.4589 0.1106 0.078 Uiso 1 1 calc R . .
H19B H 0.4251 0.4832 0.0488 0.078 Uiso 1 1 calc R . .
H19C H 0.4038 0.5141 0.1359 0.078 Uiso 1 1 calc R . .
C20 C 0.88334(17) 0.16046(9) 0.28441(13) 0.0289(4) Uani 1 1 d . . .
C21 C 0.99688(18) 0.16293(9) 0.26341(15) 0.0339(5) Uani 1 1 d . B .
C22 C 1.07659(19) 0.15391(10) 0.32814(18) 0.0441(6) Uani 1 1 d . . .
H22A H 1.1540 0.1553 0.3163 0.053 Uiso 1 1 calc R B .
C23 C 1.0452(2) 0.14302(11) 0.40866(18) 0.0470(6) Uani 1 1 d . B .
H23A H 1.1009 0.1371 0.4517 0.056 Uiso 1 1 calc R . .
C24 C 0.9331(2) 0.14060(11) 0.42745(15) 0.0426(6) Uani 1 1 d . . .
H24A H 0.9128 0.1331 0.4834 0.051 Uiso 1 1 calc R B .
C25 C 0.84905(19) 0.14902(10) 0.36533(14) 0.0344(5) Uani 1 1 d . A .
C26 C 1.03127(19) 0.17284(9) 0.17401(17) 0.0391(5) Uani 1 1 d . . .
H26A H 0.9662 0.1902 0.1425 0.047 Uiso 1 1 calc R B .
C27 C 1.1314(2) 0.21262(12) 0.1680(2) 0.0616(8) Uani 1 1 d . B .
H27A H 1.1149 0.2480 0.1965 0.092 Uiso 1 1 calc R . .
H27B H 1.1455 0.2201 0.1089 0.092 Uiso 1 1 calc R . .
H27C H 1.1979 0.1953 0.1949 0.092 Uiso 1 1 calc R . .
C28 C 1.0575(2) 0.11680(10) 0.13158(18) 0.0477(6) Uani 1 1 d . B .
H28A H 0.9908 0.0928 0.1312 0.072 Uiso 1 1 calc R . .
H28B H 1.1192 0.0981 0.1626 0.072 Uiso 1 1 calc R . .
H28C H 1.0791 0.1237 0.0738 0.072 Uiso 1 1 calc R . .
C29 C 0.72561(19) 0.14553(11) 0.38581(14) 0.0375(5) Uani 1 1 d . . .
H29A H 0.6840 0.1329 0.3336 0.045 Uiso 0.609(6) 1 calc PR A 1
H29B H 0.6827 0.1639 0.3384 0.045 Uiso 0.391(6) 1 calc PR A 2
C30 C 0.6811(4) 0.19984(19) 0.4078(3) 0.0452(12) Uani 0.609(6) 1 d P A 1
H30A H 0.6018 0.1960 0.4206 0.068 Uiso 0.609(6) 1 calc PR A 1
H30B H 0.6887 0.2258 0.3607 0.068 Uiso 0.609(6) 1 calc PR A 1
H30C H 0.7228 0.2145 0.4571 0.068 Uiso 0.609(6) 1 calc PR A 1
C31 C 0.7017(4) 0.1003(2) 0.4573(3) 0.0476(12) Uani 0.609(6) 1 d P A 1
H31A H 0.7323 0.0638 0.4413 0.071 Uiso 0.609(6) 1 calc PR A 1
H31B H 0.6206 0.0969 0.4638 0.071 Uiso 0.609(6) 1 calc PR A 1
H31C H 0.7373 0.1125 0.5105 0.071 Uiso 0.609(6) 1 calc PR A 1
C30A C 0.7011(6) 0.1806(3) 0.4677(4) 0.0473(19) Uani 0.391(6) 1 d P A 2
H30D H 0.7291 0.2189 0.4613 0.071 Uiso 0.391(6) 1 calc PR A 2
H30E H 0.7389 0.1629 0.5164 0.071 Uiso 0.391(6) 1 calc PR A 2
H30F H 0.6202 0.1815 0.4759 0.071 Uiso 0.391(6) 1 calc PR A 2
C31A C 0.6889(5) 0.0904(3) 0.3888(5) 0.048(2) Uani 0.391(6) 1 d P A 2
H31D H 0.6094 0.0897 0.4021 0.072 Uiso 0.391(6) 1 calc PR A 2
H31E H 0.7325 0.0700 0.4323 0.072 Uiso 0.391(6) 1 calc PR A 2
H31F H 0.6989 0.0725 0.3343 0.072 Uiso 0.391(6) 1 calc PR A 2
C32 C 0.7309(3) 0.36018(18) 0.4105(2) 0.0748(11) Uani 1 1 d . . .
H32A H 0.7310 0.3738 0.4684 0.112 Uiso 1 1 calc R . .
H32B H 0.7414 0.3194 0.4104 0.112 Uiso 1 1 calc R . .
H32C H 0.6591 0.3695 0.3821 0.112 Uiso 1 1 calc R . .
C33 C 0.9771(2) 0.37903(15) 0.42003(18) 0.0581(8) Uani 1 1 d . . .
H33A H 0.9663 0.3913 0.4779 0.087 Uiso 1 1 calc R . .
H33B H 1.0404 0.3994 0.3970 0.087 Uiso 1 1 calc R . .
H33C H 0.9926 0.3387 0.4194 0.087 Uiso 1 1 calc R . .
C34 C 0.8216(4) 0.47207(14) 0.3625(2) 0.0783(12) Uani 1 1 d . . .
H34A H 0.8224 0.4831 0.4217 0.117 Uiso 1 1 calc R . .
H34B H 0.7487 0.4814 0.3360 0.117 Uiso 1 1 calc R . .
H34C H 0.8808 0.4922 0.3339 0.117 Uiso 1 1 calc R . .
C35 C 1.0781(16) 0.3806(10) 0.1927(12) 0.061(4) Uani 0.56(2) 1 d P B 1
H35A H 1.1153 0.3931 0.1422 0.091 Uiso 0.56(2) 1 calc PR B 1
H35B H 1.0952 0.3409 0.2030 0.091 Uiso 0.56(2) 1 calc PR B 1
H35C H 1.1050 0.4029 0.2409 0.091 Uiso 0.56(2) 1 calc PR B 1
C36 C 0.9124(11) 0.3343(4) 0.0879(6) 0.059(2) Uani 0.56(2) 1 d P B 1
H36A H 0.9607 0.3442 0.0418 0.088 Uiso 0.56(2) 1 calc PR B 1
H36B H 0.8339 0.3345 0.0678 0.088 Uiso 0.56(2) 1 calc PR B 1
H36C H 0.9323 0.2969 0.1089 0.088 Uiso 0.56(2) 1 calc PR B 1
C37 C 0.9280(8) 0.4560(4) 0.1302(6) 0.0472(18) Uani 0.56(2) 1 d P B 1
H37A H 0.9839 0.4577 0.0867 0.071 Uiso 0.56(2) 1 calc PR B 1
H37B H 0.9442 0.4850 0.1724 0.071 Uiso 0.56(2) 1 calc PR B 1
H37C H 0.8531 0.4622 0.1047 0.071 Uiso 0.56(2) 1 calc PR B 1
C35A C 1.0980(19) 0.3790(10) 0.2130(15) 0.051(4) Uani 0.44(2) 1 d P B 2
H35D H 1.1447 0.3900 0.1664 0.076 Uiso 0.44(2) 1 calc PR B 2
H35E H 1.1123 0.3395 0.2271 0.076 Uiso 0.44(2) 1 calc PR B 2
H35F H 1.1164 0.4025 0.2620 0.076 Uiso 0.44(2) 1 calc PR B 2
C36A C 0.8723(15) 0.3619(12) 0.0801(6) 0.085(6) Uani 0.44(2) 1 d P B 2
H36D H 0.9202 0.3722 0.0339 0.128 Uiso 0.44(2) 1 calc PR B 2
H36E H 0.7974 0.3779 0.0701 0.128 Uiso 0.44(2) 1 calc PR B 2
H36F H 0.8667 0.3209 0.0834 0.128 Uiso 0.44(2) 1 calc PR B 2
C37A C 0.9139(13) 0.4751(9) 0.1609(16) 0.085(6) Uani 0.44(2) 1 d P B 2
H37D H 0.9619 0.4876 0.1158 0.128 Uiso 0.44(2) 1 calc PR B 2
H37E H 0.9355 0.4948 0.2129 0.128 Uiso 0.44(2) 1 calc PR B 2
H37F H 0.8355 0.4835 0.1456 0.128 Uiso 0.44(2) 1 calc PR B 2
C1T C 0.4128(3) 0.11706(14) 0.1915(2) 0.0604(8) Uani 1 1 d . . .
H1TA H 0.4346 0.1311 0.1388 0.073 Uiso 1 1 calc R . .
C2T C 0.4290(3) 0.14996(16) 0.2624(2) 0.0648(8) Uani 1 1 d . . .
H2TA H 0.4623 0.1860 0.2583 0.078 Uiso 1 1 calc R . .
C3T C 0.3967(3) 0.13031(16) 0.3386(2) 0.0656(9) Uani 1 1 d . . .
H3TA H 0.4076 0.1527 0.3875 0.079 Uiso 1 1 calc R . .
C4T C 0.3483(3) 0.07767(16) 0.3441(2) 0.0682(9) Uani 1 1 d . . .
H4TA H 0.3263 0.0639 0.3969 0.082 Uiso 1 1 calc R . .
C5T C 0.3320(3) 0.04522(15) 0.2731(2) 0.0645(9) Uani 1 1 d . . .
H5TA H 0.2974 0.0095 0.2771 0.077 Uiso 1 1 calc R . .
C6T C 0.3657(2) 0.06439(13) 0.1957(2) 0.0555(7) Uani 1 1 d . . .
C7T C 0.3518(3) 0.02881(16) 0.1185(3) 0.0767(10) Uani 1 1 d . . .
H7TA H 0.4244 0.0246 0.0923 0.115 Uiso 1 1 calc R . .
H7TB H 0.2985 0.0468 0.0789 0.115 Uiso 1 1 calc R . .
H7TC H 0.3235 -0.0083 0.1339 0.115 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 N5 1.948(4) . ?
Li1 C7 2.234(4) . ?
Li1 C1 2.271(4) . ?
Li1 Si2 3.054(4) . ?
Li1 Si1 3.057(3) . ?
Si1 N5 1.6674(19) . ?
Si1 C32 1.854(3) . ?
Si1 C33 1.880(3) . ?
Si1 C34 1.889(3) . ?
Si2 N5 1.6732(19) . ?
Si2 C35 1.750(18) . ?
Si2 C37 1.771(9) . ?
Si2 C36A 1.826(10) . ?
Si2 C36 1.957(7) . ?
Si2 C35A 2.04(2) . ?
Si2 C37A 2.081(19) . ?
N1 C1 1.367(3) . ?
N1 C2 1.392(3) . ?
N1 C20 1.446(3) . ?
N2 C1 1.370(2) . ?
N2 C3 1.391(3) . ?
N2 C4 1.452(3) . ?
N3 C7 1.369(2) . ?
N3 C5 1.385(3) . ?
N3 C4 1.458(3) . ?
N4 C7 1.365(3) . ?
N4 C6 1.389(3) . ?
N4 C8 1.448(3) . ?
C2 C3 1.341(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.344(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C8 C13 1.396(3) . ?
C8 C9 1.399(3) . ?
C9 C10 1.393(3) . ?
C9 C14 1.515(3) . ?
C10 C11 1.376(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.393(3) . ?
C12 H12A 0.9500 . ?
C13 C17 1.518(3) . ?
C14 C16 1.497(4) . ?
C14 C15 1.572(4) . ?
C14 H14A 1.0000 . ?
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 C18 1.518(4) . ?
C17 C19 1.524(3) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.395(3) . ?
C20 C21 1.409(3) . ?
C21 C22 1.396(3) . ?
C21 C26 1.516(3) . ?
C22 C23 1.375(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.399(3) . ?
C24 H24A 0.9500 . ?
C25 C29 1.523(3) . ?
C26 C27 1.531(3) . ?
C26 C28 1.535(3) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31A 1.386(7) . ?
C29 C30 1.447(5) . ?
C29 C30A 1.586(7) . ?
C29 C31 1.602(5) . ?
C29 H29A 1.0000 . ?
C29 H29B 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C1T C6T 1.378(4) . ?
C1T C2T 1.384(5) . ?
C1T H1TA 0.9500 . ?
C2T C3T 1.371(5) . ?
C2T H2TA 0.9500 . ?
C3T C4T 1.385(5) . ?
C3T H3TA 0.9500 . ?
C4T C5T 1.380(5) . ?
C4T H4TA 0.9500 . ?
C5T C6T 1.388(4) . ?
C5T H5TA 0.9500 . ?
C6T C7T 1.499(5) . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 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
N5 Li1 C7 132.2(2) . . ?
N5 Li1 C1 137.23(19) . . ?
C7 Li1 C1 88.54(14) . . ?
N5 Li1 Si2 29.84(8) . . ?
C7 Li1 Si2 128.81(16) . . ?
C1 Li1 Si2 118.41(14) . . ?
N5 Li1 Si1 29.56(8) . . ?
C7 Li1 Si1 124.30(15) . . ?
C1 Li1 Si1 141.21(16) . . ?
Si2 Li1 Si1 59.36(7) . . ?
N5 Si1 C32 110.45(12) . . ?
N5 Si1 C33 114.61(12) . . ?
C32 Si1 C33 105.45(16) . . ?
N5 Si1 C34 113.54(13) . . ?
C32 Si1 C34 105.9(2) . . ?
C33 Si1 C34 106.18(16) . . ?
N5 Si1 Li1 35.19(9) . . ?
C32 Si1 Li1 75.48(13) . . ?
C33 Si1 Li1 122.64(13) . . ?
C34 Si1 Li1 129.24(12) . . ?
N5 Si2 C35 119.2(7) . . ?
N5 Si2 C37 123.0(3) . . ?
C35 Si2 C37 100.3(8) . . ?
N5 Si2 C36A 108.2(3) . . ?
C35 Si2 C36A 115.5(11) . . ?
C37 Si2 C36A 86.5(7) . . ?
N5 Si2 C36 107.9(2) . . ?
C35 Si2 C36 96.7(8) . . ?
C37 Si2 C36 106.0(3) . . ?
C36A Si2 C36 24.7(7) . . ?
N5 Si2 C35A 111.5(7) . . ?
C35 Si2 C35A 8.2(12) . . ?
C37 Si2 C35A 104.0(8) . . ?
C36A Si2 C35A 122.6(11) . . ?
C36 Si2 C35A 102.4(8) . . ?
N5 Si2 C37A 107.0(8) . . ?
C35 Si2 C37A 103.6(9) . . ?
C37 Si2 C37A 18.6(7) . . ?
C36A Si2 C37A 101.2(7) . . ?
C36 Si2 C37A 123.1(6) . . ?
C35A Si2 C37A 104.7(8) . . ?
N5 Si2 Li1 35.39(9) . . ?
C35 Si2 Li1 128.6(8) . . ?
C37 Si2 Li1 131.1(3) . . ?
C36A Si2 Li1 74.5(4) . . ?
C36 Si2 Li1 72.9(2) . . ?
C35A Si2 Li1 124.4(7) . . ?
C37A Si2 Li1 124.6(5) . . ?
C1 N1 C2 112.81(17) . . ?
C1 N1 C20 124.61(16) . . ?
C2 N1 C20 122.49(17) . . ?
C1 N2 C3 113.15(17) . . ?
C1 N2 C4 122.22(17) . . ?
C3 N2 C4 124.58(17) . . ?
C7 N3 C5 113.11(17) . . ?
C7 N3 C4 121.78(17) . . ?
C5 N3 C4 124.99(17) . . ?
C7 N4 C6 112.97(17) . . ?
C7 N4 C8 123.37(17) . . ?
C6 N4 C8 123.32(17) . . ?
Si1 N5 Si2 129.86(11) . . ?
Si1 N5 Li1 115.25(14) . . ?
Si2 N5 Li1 114.77(14) . . ?
N1 C1 N2 101.54(16) . . ?
N1 C1 Li1 142.25(17) . . ?
N2 C1 Li1 115.21(16) . . ?
C3 C2 N1 106.57(18) . . ?
C3 C2 H2A 126.7 . . ?
N1 C2 H2A 126.7 . . ?
C2 C3 N2 105.92(18) . . ?
C2 C3 H3A 127.0 . . ?
N2 C3 H3A 127.0 . . ?
N2 C4 N3 112.41(16) . . ?
N2 C4 H4A 109.1 . . ?
N3 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
N3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 N3 106.12(18) . . ?
C6 C5 H5A 126.9 . . ?
N3 C5 H5A 126.9 . . ?
C5 C6 N4 106.27(18) . . ?
C5 C6 H6A 126.9 . . ?
N4 C6 H6A 126.9 . . ?
N4 C7 N3 101.52(16) . . ?
N4 C7 Li1 141.27(17) . . ?
N3 C7 Li1 116.09(16) . . ?
C13 C8 C9 122.8(2) . . ?
C13 C8 N4 117.81(18) . . ?
C9 C8 N4 119.35(19) . . ?
C10 C9 C8 117.3(2) . . ?
C10 C9 C14 120.7(2) . . ?
C8 C9 C14 122.1(2) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C8 117.2(2) . . ?
C12 C13 C17 119.8(2) . . ?
C8 C13 C17 123.00(19) . . ?
C16 C14 C9 110.9(3) . . ?
C16 C14 C15 106.0(2) . . ?
C9 C14 C15 110.7(2) . . ?
C16 C14 H14A 109.7 . . ?
C9 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C13 111.2(2) . . ?
C18 C17 C19 111.2(2) . . ?
C13 C17 C19 111.0(2) . . ?
C18 C17 H17A 107.7 . . ?
C13 C17 H17A 107.7 . . ?
C19 C17 H17A 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 123.0(2) . . ?
C25 C20 N1 118.95(18) . . ?
C21 C20 N1 118.01(19) . . ?
C22 C21 C20 117.0(2) . . ?
C22 C21 C26 121.3(2) . . ?
C20 C21 C26 121.6(2) . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C23 C24 C25 121.0(2) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C20 C25 C24 117.2(2) . . ?
C20 C25 C29 121.79(19) . . ?
C24 C25 C29 121.0(2) . . ?
C21 C26 C27 113.1(2) . . ?
C21 C26 C28 110.19(19) . . ?
C27 C26 C28 109.9(2) . . ?
C21 C26 H26A 107.8 . . ?
C27 C26 H26A 107.8 . . ?
C28 C26 H26A 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31A C29 C30 136.1(4) . . ?
C31A C29 C25 111.6(3) . . ?
C30 C29 C25 111.7(3) . . ?
C31A C29 C30A 113.8(5) . . ?
C30 C29 C30A 41.3(3) . . ?
C25 C29 C30A 110.8(3) . . ?
C31A C29 C31 43.4(4) . . ?
C30 C29 C31 110.7(3) . . ?
C25 C29 C31 112.8(2) . . ?
C30A C29 C31 74.1(3) . . ?
C31A C29 H29A 66.2 . . ?
C30 C29 H29A 107.1 . . ?
C25 C29 H29A 107.1 . . ?
C30A C29 H29A 137.9 . . ?
C31 C29 H29A 107.1 . . ?
C31A C29 H29B 106.7 . . ?
C30 C29 H29B 67.0 . . ?
C25 C29 H29B 106.7 . . ?
C30A C29 H29B 106.7 . . ?
C31 C29 H29B 137.2 . . ?
H29A C29 H29B 43.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C35A H35D 109.5 . . ?
Si2 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
Si2 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
Si2 C36A H36D 109.5 . . ?
Si2 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
Si2 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
Si2 C37A H37D 109.5 . . ?
Si2 C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
Si2 C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C6T C1T C2T 121.5(3) . . ?
C6T C1T H1TA 119.3 . . ?
C2T C1T H1TA 119.3 . . ?
C3T C2T C1T 119.7(3) . . ?
C3T C2T H2TA 120.1 . . ?
C1T C2T H2TA 120.1 . . ?
C2T C3T C4T 119.7(4) . . ?
C2T C3T H3TA 120.1 . . ?
C4T C3T H3TA 120.1 . . ?
C5T C4T C3T 120.2(3) . . ?
C5T C4T H4TA 119.9 . . ?
C3T C4T H4TA 119.9 . . ?
C4T C5T C6T 120.5(3) . . ?
C4T C5T H5TA 119.7 . . ?
C6T C5T H5TA 119.7 . . ?
C1T C6T C5T 118.3(3) . . ?
C1T C6T C7T 120.6(3) . . ?
C5T C6T C7T 121.1(3) . . ?
C6T C7T H7TA 109.5 . . ?
C6T C7T H7TB 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
C6T C7T H7TC 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_FO5751
_database_code_depnum_ccdc_archive 'CCDC 1536286'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H116 K2 N10 Si4, 2(C7 H8)'
_chemical_formula_sum            'C88 H132 K2 N10 Si4'
_chemical_formula_weight         1520.60

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'
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                   11.8026(2)
_cell_length_b                   12.4884(3)
_cell_length_c                   16.4591(2)
_cell_angle_alpha                92.514(1)
_cell_angle_beta                 103.129(1)
_cell_angle_gamma                100.373(1)
_cell_volume                     2314.86(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    17648
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6979
_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            17648
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10278
_reflns_number_gt                9200
_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)+(0.0264P)²+1.9822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10278
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.006
_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 0.52786(4) 0.56753(4) 0.90308(2) 0.03062(10) Uani 1 1 d . . .
Si1 Si 0.67704(5) 0.68971(5) 1.10997(3) 0.03153(13) Uani 1 1 d . . .
Si2 Si 0.77003(5) 0.48984(5) 1.05729(3) 0.03270(13) Uani 1 1 d . . .
N1 N 0.57068(12) 0.63702(12) 0.67644(8) 0.0210(3) Uani 1 1 d . . .
N2 N 0.62784(13) 0.78800(12) 0.75112(9) 0.0223(3) Uani 1 1 d . . .
N3 N 0.39584(13) 0.50694(12) 0.60627(9) 0.0226(3) Uani 1 1 d . . .
N4 N 0.22874(13) 0.43325(12) 0.52842(9) 0.0243(3) Uani 1 1 d . . .
N5 N 0.67112(14) 0.56899(14) 1.06025(9) 0.0283(3) Uani 1 1 d . . .
C1 C 0.52140(15) 0.52362(14) 0.64903(11) 0.0235(3) Uani 1 1 d . . .
C2 C 0.58151(15) 0.68115(14) 0.75636(10) 0.0212(3) Uani 1 1 d . . .
C3 C 0.60955(17) 0.71319(16) 0.62466(11) 0.0270(4) Uani 1 1 d . . .
C4 C 0.64579(18) 0.80875(16) 0.67209(11) 0.0288(4) Uani 1 1 d . . .
C5 C 0.66431(16) 0.86997(14) 0.82137(11) 0.0252(4) Uani 1 1 d . . .
C6 C 0.78351(17) 0.89143(17) 0.86501(13) 0.0331(4) Uani 1 1 d . . .
C7 C 0.8176(2) 0.9724(2) 0.93179(15) 0.0485(6) Uani 1 1 d . . .
H7A H 0.8978 0.9886 0.9631 0.058 Uiso 1 1 calc R . .
C8 C 0.7372(2) 1.0296(2) 0.95341(16) 0.0510(7) Uani 1 1 d . . .
H8A H 0.7626 1.0847 0.9989 0.061 Uiso 1 1 calc R . .
C9 C 0.62007(19) 1.00649(17) 0.90895(14) 0.0394(5) Uani 1 1 d . . .
H9A H 0.5656 1.0465 0.9241 0.047 Uiso 1 1 calc R . .
C10 C 0.58031(17) 0.92561(15) 0.84223(12) 0.0288(4) Uani 1 1 d . A .
C11 C 0.87401(18) 0.82980(18) 0.84297(13) 0.0376(5) Uani 1 1 d . . .
H11A H 0.8341 0.7797 0.7914 0.045 Uiso 1 1 calc R . .
C12 C 0.9164(2) 0.7602(2) 0.91317(17) 0.0558(7) Uani 1 1 d . . .
H12A H 0.9695 0.7164 0.8962 0.084 Uiso 1 1 calc R . .
H12B H 0.8479 0.7116 0.9246 0.084 Uiso 1 1 calc R . .
H12C H 0.9590 0.8079 0.9638 0.084 Uiso 1 1 calc R . .
C13 C 0.9790(2) 0.9072(2) 0.82423(18) 0.0548(7) Uani 1 1 d . . .
H13A H 1.0364 0.8650 0.8118 0.082 Uiso 1 1 calc R . .
H13B H 1.0171 0.9596 0.8730 0.082 Uiso 1 1 calc R . .
H13C H 0.9508 0.9466 0.7758 0.082 Uiso 1 1 calc R . .
C14 C 0.45113(17) 0.90067(17) 0.79333(13) 0.0330(4) Uani 1 1 d . . .
H14A H 0.4358 0.8200 0.7784 0.040 Uiso 0.43(3) 1 calc PR A 1
H14B H 0.4304 0.8267 0.7620 0.040 Uiso 0.57(3) 1 calc PR A 2
C15 C 0.4275(10) 0.9484(18) 0.7051(11) 0.055(3) Uani 0.43(3) 1 d P A 1
H15A H 0.4492 1.0284 0.7128 0.082 Uiso 0.43(3) 1 calc PR A 1
H15B H 0.3433 0.9263 0.6769 0.082 Uiso 0.43(3) 1 calc PR A 1
H15C H 0.4755 0.9203 0.6709 0.082 Uiso 0.43(3) 1 calc PR A 1
C15A C 0.4365(8) 0.9893(13) 0.7336(10) 0.057(3) Uani 0.57(3) 1 d P A 2
H15D H 0.4507 1.0603 0.7659 0.086 Uiso 0.57(3) 1 calc PR A 2
H15E H 0.3558 0.9739 0.6979 0.086 Uiso 0.57(3) 1 calc PR A 2
H15F H 0.4937 0.9910 0.6986 0.086 Uiso 0.57(3) 1 calc PR A 2
C16 C 0.3648(2) 0.9126(2) 0.84804(16) 0.0481(6) Uani 1 1 d . A .
H16A H 0.3712 0.9902 0.8647 0.072 Uiso 1 1 calc R . .
H16B H 0.3842 0.8736 0.8981 0.072 Uiso 1 1 calc R . .
H16C H 0.2837 0.8818 0.8164 0.072 Uiso 1 1 calc R . .
C17 C 0.34576(15) 0.42678(14) 0.54285(10) 0.0237(3) Uani 1 1 d . . .
C18 C 0.31403(17) 0.56035(16) 0.63081(12) 0.0304(4) Uani 1 1 d . . .
C19 C 0.20845(17) 0.51460(17) 0.58088(13) 0.0322(4) Uani 1 1 d . . .
C20 C 0.13396(15) 0.36368(16) 0.46715(11) 0.0268(4) Uani 1 1 d . . .
C21 C 0.09346(16) 0.40148(17) 0.38910(12) 0.0309(4) Uani 1 1 d . . .
C22 C -0.00524(18) 0.3361(2) 0.33421(13) 0.0394(5) Uani 1 1 d . . .
H22A H -0.0360 0.3599 0.2810 0.047 Uiso 1 1 calc R . .
C23 C -0.05875(19) 0.2375(2) 0.35621(14) 0.0447(5) Uani 1 1 d . . .
H23A H -0.1272 0.1954 0.3187 0.054 Uiso 1 1 calc R . .
C24 C -0.0139(2) 0.19967(19) 0.43182(14) 0.0420(5) Uani 1 1 d . . .
H24A H -0.0500 0.1304 0.4449 0.050 Uiso 1 1 calc R . .
C25 C 0.08375(17) 0.26153(17) 0.48951(12) 0.0322(4) Uani 1 1 d . . .
C26 C 0.15305(18) 0.50804(18) 0.36333(13) 0.0346(4) Uani 1 1 d . . .
H26A H 0.2316 0.5325 0.4040 0.041 Uiso 1 1 calc R . .
C27 C 0.0810(2) 0.5977(2) 0.36651(18) 0.0510(6) Uani 1 1 d . . .
H27A H 0.1214 0.6649 0.3485 0.076 Uiso 1 1 calc R . .
H27B H 0.0734 0.6115 0.4239 0.076 Uiso 1 1 calc R . .
H27C H 0.0019 0.5742 0.3291 0.076 Uiso 1 1 calc R . .
C28 C 0.1758(2) 0.4932(2) 0.27589(13) 0.0394(5) Uani 1 1 d . . .
H28A H 0.2231 0.5610 0.2639 0.059 Uiso 1 1 calc R . .
H28B H 0.0999 0.4757 0.2341 0.059 Uiso 1 1 calc R . .
H28C H 0.2190 0.4335 0.2737 0.059 Uiso 1 1 calc R . .
C29 C 0.1377(2) 0.21645(17) 0.57064(13) 0.0380(5) Uani 1 1 d . . .
H29A H 0.1816 0.2798 0.6119 0.046 Uiso 1 1 calc R . .
C30 C 0.0458(2) 0.1484(2) 0.60965(16) 0.0494(6) Uani 1 1 d . . .
H30A H 0.0846 0.1322 0.6657 0.074 Uiso 1 1 calc R . .
H30B H 0.0103 0.0799 0.5745 0.074 Uiso 1 1 calc R . .
H30C H -0.0162 0.1896 0.6137 0.074 Uiso 1 1 calc R . .
C31 C 0.2275(2) 0.1480(2) 0.55495(17) 0.0503(6) Uani 1 1 d . . .
H31A H 0.2631 0.1198 0.6074 0.075 Uiso 1 1 calc R . .
H31B H 0.2898 0.1938 0.5344 0.075 Uiso 1 1 calc R . .
H31C H 0.1871 0.0868 0.5131 0.075 Uiso 1 1 calc R . .
C32 C 0.5796(3) 0.7707(2) 1.04103(19) 0.0530(7) Uani 1 1 d . . .
C33 C 0.6180(2) 0.6774(2) 1.20777(14) 0.0482(6) Uani 1 1 d . . .
H33A H 0.6298 0.7501 1.2370 0.072 Uiso 1 1 calc R . .
H33B H 0.6605 0.6307 1.2448 0.072 Uiso 1 1 calc R . .
H33C H 0.5331 0.6451 1.1921 0.072 Uiso 1 1 calc R . .
C34 C 0.8257(2) 0.7843(2) 1.14478(17) 0.0529(6) Uani 1 1 d . . .
H34A H 0.8155 0.8548 1.1675 0.079 Uiso 1 1 calc R . .
H34B H 0.8615 0.7952 1.0968 0.079 Uiso 1 1 calc R . .
H34C H 0.8776 0.7521 1.1881 0.079 Uiso 1 1 calc R . .
C35 C 0.7565(2) 0.3746(2) 1.12767(18) 0.0553(7) Uani 1 1 d . . .
H35A H 0.8168 0.3309 1.1247 0.083 Uiso 1 1 calc R . .
H35B H 0.6774 0.3281 1.1092 0.083 Uiso 1 1 calc R . .
H35C H 0.7682 0.4051 1.1855 0.083 Uiso 1 1 calc R . .
C36 C 0.7458(2) 0.4214(3) 0.94830(17) 0.0506(6) Uani 1 1 d . . .
C37 C 0.93121(19) 0.5570(2) 1.08893(15) 0.0466(6) Uani 1 1 d . . .
H37A H 0.9799 0.5028 1.0825 0.070 Uiso 1 1 calc R . .
H37B H 0.9512 0.5871 1.1475 0.070 Uiso 1 1 calc R . .
H37C H 0.9465 0.6160 1.0532 0.070 Uiso 1 1 calc R . .
C1T C 0.7387(4) 0.1023(4) 0.6332(3) 0.063(4) Uani 0.560(6) 1 d PG B 1
H1TA H 0.7998 0.0609 0.6417 0.076 Uiso 0.560(6) 1 calc PR B 1
C2T C 0.6632(5) 0.0979(5) 0.5543(3) 0.088(2) Uani 0.560(6) 1 d PG B 1
H2TA H 0.6729 0.0535 0.5089 0.106 Uiso 0.560(6) 1 calc PR B 1
C3T C 0.5737(4) 0.1583(5) 0.5418(3) 0.100(3) Uiso 0.560(6) 1 d PG B 1
H3TA H 0.5222 0.1553 0.4879 0.120 Uiso 0.560(6) 1 calc PR B 1
C4T C 0.5596(4) 0.2232(5) 0.6082(4) 0.085(3) Uani 0.560(6) 1 d PG B 1
H4TA H 0.4984 0.2646 0.5996 0.103 Uiso 0.560(6) 1 calc PR B 1
C5T C 0.6350(4) 0.2276(4) 0.6870(3) 0.065(2) Uani 0.560(6) 1 d PG B 1
H5TA H 0.6253 0.2720 0.7324 0.078 Uiso 0.560(6) 1 calc PR B 1
C6T C 0.7245(3) 0.1672(3) 0.6995(3) 0.0497(14) Uani 0.560(6) 1 d PG B 1
C7T C 0.8041(7) 0.1764(5) 0.7833(4) 0.088(2) Uani 0.560(6) 1 d P B 1
H7TA H 0.8625 0.1296 0.7830 0.132 Uiso 0.560(6) 1 calc PR B 1
H7TB H 0.7578 0.1531 0.8240 0.132 Uiso 0.560(6) 1 calc PR B 1
H7TC H 0.8453 0.2525 0.7987 0.132 Uiso 0.560(6) 1 calc PR B 1
C1TA C 0.7375(5) 0.1072(4) 0.6375(4) 0.040(4) Uani 0.440(6) 1 d PG B 2
H1TB H 0.7888 0.0616 0.6251 0.048 Uiso 0.440(6) 1 calc PR B 2
C2TA C 0.7355(5) 0.1324(5) 0.7202(3) 0.080(3) Uani 0.440(6) 1 d PG B 2
H2TB H 0.7854 0.1040 0.7643 0.096 Uiso 0.440(6) 1 calc PR B 2
C3TA C 0.6605(6) 0.1991(5) 0.7385(3) 0.076(2) Uiso 0.440(6) 1 d PG B 2
H3TB H 0.6592 0.2163 0.7950 0.092 Uiso 0.440(6) 1 calc PR B 2
C4TA C 0.5875(6) 0.2407(5) 0.6740(4) 0.063(2) Uani 0.440(6) 1 d PG B 2
H4TB H 0.5363 0.2863 0.6864 0.076 Uiso 0.440(6) 1 calc PR B 2
C5TA C 0.5895(5) 0.2155(5) 0.5913(3) 0.056(2) Uani 0.440(6) 1 d PG B 2
H5TB H 0.5396 0.2439 0.5472 0.067 Uiso 0.440(6) 1 calc PR B 2
C6TA C 0.6645(4) 0.1488(4) 0.5730(3) 0.0512(17) Uani 0.440(6) 1 d PG B 2
C7TA C 0.6687(9) 0.1254(8) 0.4829(5) 0.092(3) Uani 0.440(6) 1 d P B 2
H7TD H 0.7253 0.0775 0.4805 0.138 Uiso 0.440(6) 1 calc PR B 2
H7TE H 0.6937 0.1942 0.4597 0.138 Uiso 0.440(6) 1 calc PR B 2
H7TF H 0.5897 0.0894 0.4502 0.138 Uiso 0.440(6) 1 calc PR B 2
H1A H 0.5642(17) 0.4976(16) 0.6101(12) 0.021(5) Uiso 1 1 d . . .
H1B H 0.5319(17) 0.4849(16) 0.6998(13) 0.023(5) Uiso 1 1 d . . .
H3 H 0.609(2) 0.6896(19) 0.5694(15) 0.041(6) Uiso 1 1 d . . .
H4 H 0.677(2) 0.880(2) 0.6588(15) 0.043(6) Uiso 1 1 d . . .
H18 H 0.336(2) 0.617(2) 0.6743(15) 0.044(7) Uiso 1 1 d . . .
H19 H 0.135(2) 0.5304(19) 0.5770(14) 0.038(6) Uiso 1 1 d . . .
H32A H 0.585(3) 0.835(3) 1.070(2) 0.084(11) Uiso 1 1 d . . .
H32B H 0.492(3) 0.729(2) 1.0227(18) 0.068(9) Uiso 1 1 d . . .
H32C H 0.612(3) 0.792(3) 0.992(2) 0.082(11) Uiso 1 1 d . . .
H36A H 0.763(3) 0.474(3) 0.9097(19) 0.066(9) Uiso 1 1 d . . .
H36B H 0.805(3) 0.377(3) 0.9478(19) 0.076(10) Uiso 1 1 d . . .
H36C H 0.667(3) 0.379(2) 0.9276(17) 0.058(8) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 N5 2.7476(16) . ?
K1 N5 2.8423(17) 2_667 ?
K1 C2 2.9863(17) . ?
K1 C36 3.383(3) . ?
K1 C33 3.440(3) 2_667 ?
K1 C35 3.489(2) 2_667 ?
K1 Si1 3.5884(7) . ?
K1 Si1 3.6222(7) 2_667 ?
K1 Si2 3.6704(7) . ?
K1 Si2 3.6709(7) 2_667 ?
K1 K1 3.8055(8) 2_667 ?
K1 H32B 2.91(3) . ?
K1 H32C 2.99(3) . ?
Si1 N5 1.6659(17) . ?
Si1 C34 1.881(2) . ?
Si1 C32 1.887(3) . ?
Si1 C33 1.896(2) . ?
Si1 K1 3.6223(7) 2_667 ?
Si2 N5 1.6671(16) . ?
Si2 C37 1.879(2) . ?
Si2 C36 1.891(3) . ?
Si2 C35 1.894(3) . ?
Si2 K1 3.6709(7) 2_667 ?
N1 C2 1.373(2) . ?
N1 C3 1.390(2) . ?
N1 C1 1.441(2) . ?
N2 C2 1.362(2) . ?
N2 C4 1.392(2) . ?
N2 C5 1.443(2) . ?
N3 C17 1.362(2) . ?
N3 C18 1.388(2) . ?
N3 C1 1.462(2) . ?
N4 C17 1.365(2) . ?
N4 C19 1.393(2) . ?
N4 C20 1.444(2) . ?
N5 K1 2.8423(17) 2_667 ?
C1 H1A 0.98(2) . ?
C1 H1B 0.98(2) . ?
C3 C4 1.341(3) . ?
C3 H3 0.94(2) . ?
C4 H4 0.96(3) . ?
C5 C6 1.398(3) . ?
C5 C10 1.402(3) . ?
C6 C7 1.396(3) . ?
C6 C11 1.521(3) . ?
C7 C8 1.382(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.382(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.394(3) . ?
C9 H9A 0.9500 . ?
C10 C14 1.523(3) . ?
C11 C12 1.524(3) . ?
C11 C13 1.527(3) . ?
C11 H11A 1.0000 . ?
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 C15A 1.519(9) . ?
C14 C16 1.526(3) . ?
C14 C15 1.579(12) . ?
C14 H14A 1.0000 . ?
C14 H14B 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C19 1.339(3) . ?
C18 H18 0.94(2) . ?
C19 H19 0.91(2) . ?
C20 C21 1.399(3) . ?
C20 C25 1.408(3) . ?
C21 C22 1.398(3) . ?
C21 C26 1.514(3) . ?
C22 C23 1.382(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.376(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.394(3) . ?
C24 H24A 0.9500 . ?
C25 C29 1.521(3) . ?
C26 C27 1.529(3) . ?
C26 C28 1.532(3) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.530(3) . ?
C29 C31 1.534(3) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.90(4) . ?
C32 H32B 1.04(3) . ?
C32 H32C 1.00(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.96(3) . ?
C36 H36B 0.97(3) . ?
C36 H36C 0.96(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C1T H1TA 0.9500 . ?
C2T C3T 1.3900 . ?
C2T H2TA 0.9500 . ?
C3T C4T 1.3900 . ?
C3T H3TA 0.9500 . ?
C4T C5T 1.3900 . ?
C4T H4TA 0.9500 . ?
C5T C6T 1.3900 . ?
C5T H5TA 0.9500 . ?
C6T C7T 1.468(7) . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 0.9800 . ?
C1TA C2TA 1.3900 . ?
C1TA C6TA 1.3900 . ?
C1TA H1TB 0.9500 . ?
C2TA C3TA 1.3900 . ?
C2TA H2TB 0.9500 . ?
C3TA C4TA 1.3900 . ?
C3TA H3TB 0.9500 . ?
C4TA C5TA 1.3900 . ?
C4TA H4TB 0.9500 . ?
C5TA C6TA 1.3900 . ?
C5TA H5TB 0.9500 . ?
C6TA C7TA 1.513(9) . ?
C7TA H7TD 0.9800 . ?
C7TA H7TE 0.9800 . ?
C7TA H7TF 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
N5 K1 N5 94.21(5) . 2_667 ?
N5 K1 C2 129.22(5) . . ?
N5 K1 C2 136.55(5) 2_667 . ?
N5 K1 C36 56.00(5) . . ?
N5 K1 C36 103.93(7) 2_667 . ?
C2 K1 C36 102.25(6) . . ?
N5 K1 C33 119.74(6) . 2_667 ?
N5 K1 C33 55.48(5) 2_667 2_667 ?
C2 K1 C33 96.30(5) . 2_667 ?
C36 K1 C33 80.31(7) . 2_667 ?
N5 K1 C35 122.10(6) . 2_667 ?
N5 K1 C35 54.55(5) 2_667 2_667 ?
C2 K1 C35 94.19(5) . 2_667 ?
C36 K1 C35 158.31(7) . 2_667 ?
C33 K1 C35 83.95(7) 2_667 2_667 ?
N5 K1 Si1 26.48(4) . . ?
N5 K1 Si1 99.63(3) 2_667 . ?
C2 K1 Si1 118.67(4) . . ?
C36 K1 Si1 80.11(4) . . ?
C33 K1 Si1 142.76(5) 2_667 . ?
C35 K1 Si1 104.39(5) 2_667 . ?
N5 K1 Si1 100.71(4) . 2_667 ?
N5 K1 Si1 26.52(3) 2_667 2_667 ?
C2 K1 Si1 125.04(4) . 2_667 ?
C36 K1 Si1 86.27(6) . 2_667 ?
C33 K1 Si1 31.01(4) 2_667 2_667 ?
C35 K1 Si1 72.64(5) 2_667 2_667 ?
Si1 K1 Si1 116.292(14) . 2_667 ?
N5 K1 Si2 25.25(3) . . ?
N5 K1 Si2 100.39(3) 2_667 . ?
C2 K1 Si2 119.36(4) . . ?
C36 K1 Si2 30.76(4) . . ?
C33 K1 Si2 103.14(5) 2_667 . ?
C35 K1 Si2 144.10(5) 2_667 . ?
Si1 K1 Si2 49.997(14) . . ?
Si1 K1 Si2 95.297(16) 2_667 . ?
N5 K1 Si2 102.28(4) . 2_667 ?
N5 K1 Si2 25.88(3) 2_667 2_667 ?
C2 K1 Si2 123.04(4) . 2_667 ?
C36 K1 Si2 128.83(6) . 2_667 ?
C33 K1 Si2 72.86(4) 2_667 2_667 ?
C35 K1 Si2 30.54(4) 2_667 2_667 ?
Si1 K1 Si2 95.872(16) . 2_667 ?
Si1 K1 Si2 49.756(14) 2_667 2_667 ?
Si2 K1 Si2 117.555(13) . 2_667 ?
N5 K1 K1 48.15(3) . 2_667 ?
N5 K1 K1 46.06(3) 2_667 2_667 ?
C2 K1 K1 177.21(4) . 2_667 ?
C36 K1 K1 77.06(5) . 2_667 ?
C33 K1 K1 86.26(4) 2_667 2_667 ?
C35 K1 K1 87.16(5) 2_667 2_667 ?
Si1 K1 K1 58.579(14) . 2_667 ?
Si1 K1 K1 57.713(14) 2_667 2_667 ?
Si2 K1 K1 58.784(14) . 2_667 ?
Si2 K1 K1 58.771(14) 2_667 2_667 ?
N5 K1 H32B 67.4(6) . . ?
N5 K1 H32B 85.4(6) 2_667 . ?
C2 K1 H32B 108.1(6) . . ?
C36 K1 H32B 123.0(6) . . ?
C33 K1 H32B 139.7(6) 2_667 . ?
C35 K1 H32B 63.2(6) 2_667 . ?
Si1 K1 H32B 43.1(6) . . ?
Si1 K1 H32B 111.7(6) 2_667 . ?
Si2 K1 H32B 92.4(6) . . ?
Si2 K1 H32B 67.0(6) 2_667 . ?
K1 K1 H32B 70.3(6) 2_667 . ?
N5 K1 H32C 67.2(7) . . ?
N5 K1 H32C 118.5(7) 2_667 . ?
C2 K1 H32C 83.3(7) . . ?
C36 K1 H32C 109.9(6) . . ?
C33 K1 H32C 169.6(6) 2_667 . ?
C35 K1 H32C 85.8(6) 2_667 . ?
Si1 K1 H32C 42.1(7) . . ?
Si1 K1 H32C 144.6(7) 2_667 . ?
Si2 K1 H32C 85.9(7) . . ?
Si2 K1 H32C 98.6(7) 2_667 . ?
K1 K1 H32C 94.4(7) 2_667 . ?
H32B K1 H32C 33.1(9) . . ?
N5 Si1 C34 117.87(11) . . ?
N5 Si1 C32 110.22(11) . . ?
C34 Si1 C32 104.92(14) . . ?
N5 Si1 C33 112.94(10) . . ?
C34 Si1 C33 104.88(11) . . ?
C32 Si1 C33 104.95(14) . . ?
N5 Si1 K1 47.33(5) . . ?
C34 Si1 K1 128.31(8) . . ?
C32 Si1 K1 62.93(9) . . ?
C33 Si1 K1 126.75(8) . . ?
N5 Si1 K1 49.63(6) . 2_667 ?
C34 Si1 K1 154.27(10) . 2_667 ?
C32 Si1 K1 100.78(10) . 2_667 ?
C33 Si1 K1 69.19(8) . 2_667 ?
K1 Si1 K1 63.707(14) . 2_667 ?
N5 Si2 C37 117.29(11) . . ?
N5 Si2 C36 110.83(10) . . ?
C37 Si2 C36 105.74(12) . . ?
N5 Si2 C35 112.17(10) . . ?
C37 Si2 C35 104.36(12) . . ?
C36 Si2 C35 105.55(15) . . ?
N5 Si2 K1 44.68(5) . . ?
C37 Si2 K1 129.00(8) . . ?
C36 Si2 K1 66.19(9) . . ?
C35 Si2 K1 126.57(9) . . ?
N5 Si2 K1 48.08(6) . 2_667 ?
C37 Si2 K1 151.25(8) . 2_667 ?
C36 Si2 K1 102.93(9) . 2_667 ?
C35 Si2 K1 69.42(8) . 2_667 ?
K1 Si2 K1 62.446(13) . 2_667 ?
C2 N1 C3 113.21(15) . . ?
C2 N1 C1 123.04(15) . . ?
C3 N1 C1 123.74(14) . . ?
C2 N2 C4 112.97(14) . . ?
C2 N2 C5 123.98(14) . . ?
C4 N2 C5 122.86(15) . . ?
C17 N3 C18 113.31(15) . . ?
C17 N3 C1 121.60(14) . . ?
C18 N3 C1 124.72(14) . . ?
C17 N4 C19 112.56(15) . . ?
C17 N4 C20 125.07(15) . . ?
C19 N4 C20 122.35(15) . . ?
Si1 N5 Si2 134.03(10) . . ?
Si1 N5 K1 106.19(7) . . ?
Si2 N5 K1 110.07(7) . . ?
Si1 N5 K1 103.85(7) . 2_667 ?
Si2 N5 K1 106.04(8) . 2_667 ?
K1 N5 K1 85.79(4) . 2_667 ?
N1 C1 N3 111.79(14) . . ?
N1 C1 H1A 109.5(12) . . ?
N3 C1 H1A 108.3(11) . . ?
N1 C1 H1B 105.7(12) . . ?
N3 C1 H1B 110.5(12) . . ?
H1A C1 H1B 111.0(16) . . ?
N2 C2 N1 101.45(14) . . ?
N2 C2 K1 130.00(11) . . ?
N1 C2 K1 128.49(11) . . ?
C4 C3 N1 105.79(15) . . ?
C4 C3 H3 135.0(15) . . ?
N1 C3 H3 119.1(15) . . ?
C3 C4 N2 106.58(16) . . ?
C3 C4 H4 130.8(14) . . ?
N2 C4 H4 122.6(15) . . ?
C6 C5 C10 122.87(17) . . ?
C6 C5 N2 117.93(16) . . ?
C10 C5 N2 119.19(16) . . ?
C7 C6 C5 117.10(18) . . ?
C7 C6 C11 120.17(18) . . ?
C5 C6 C11 122.72(16) . . ?
C8 C7 C6 121.5(2) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C9 C8 C7 120.03(19) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 121.21(19) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C9 C10 C5 117.32(18) . . ?
C9 C10 C14 121.00(18) . . ?
C5 C10 C14 121.67(17) . . ?
C6 C11 C12 110.35(19) . . ?
C6 C11 C13 111.72(19) . . ?
C12 C11 C13 110.6(2) . . ?
C6 C11 H11A 108.0 . . ?
C12 C11 H11A 108.0 . . ?
C13 C11 H11A 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15A C14 C10 106.5(5) . . ?
C15A C14 C16 104.1(5) . . ?
C10 C14 C16 113.01(17) . . ?
C15A C14 C15 24.3(4) . . ?
C10 C14 C15 114.7(5) . . ?
C16 C14 C15 117.4(6) . . ?
C15A C14 H14A 127.2 . . ?
C10 C14 H14A 103.1 . . ?
C16 C14 H14A 103.1 . . ?
C15 C14 H14A 103.1 . . ?
C15A C14 H14B 111.0 . . ?
C10 C14 H14B 111.0 . . ?
C16 C14 H14B 111.0 . . ?
C15 C14 H14B 86.8 . . ?
H14A C14 H14B 16.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 N4 101.69(14) . . ?
C19 C18 N3 105.90(16) . . ?
C19 C18 H18 131.8(15) . . ?
N3 C18 H18 122.3(15) . . ?
C18 C19 N4 106.52(16) . . ?
C18 C19 H19 131.0(15) . . ?
N4 C19 H19 122.5(15) . . ?
C21 C20 C25 122.68(17) . . ?
C21 C20 N4 118.91(17) . . ?
C25 C20 N4 118.38(17) . . ?
C22 C21 C20 117.26(19) . . ?
C22 C21 C26 120.36(19) . . ?
C20 C21 C26 122.38(17) . . ?
C23 C22 C21 120.9(2) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 121.0(2) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C24 C25 C20 117.3(2) . . ?
C24 C25 C29 120.81(19) . . ?
C20 C25 C29 121.80(17) . . ?
C21 C26 C27 111.78(17) . . ?
C21 C26 C28 111.45(18) . . ?
C27 C26 C28 110.05(18) . . ?
C21 C26 H26A 107.8 . . ?
C27 C26 H26A 107.8 . . ?
C28 C26 H26A 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C30 113.66(19) . . ?
C25 C29 C31 109.42(18) . . ?
C30 C29 C31 109.88(19) . . ?
C25 C29 H29A 107.9 . . ?
C30 C29 H29A 107.9 . . ?
C31 C29 H29A 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 108(2) . . ?
Si1 C32 H32B 111.7(17) . . ?
H32A C32 H32B 111(3) . . ?
Si1 C32 H32C 111(2) . . ?
H32A C32 H32C 104(3) . . ?
H32B C32 H32C 111(3) . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 K1 83.05(9) . . ?
Si2 C36 H36A 110.9(18) . . ?
K1 C36 H36A 69.5(18) . . ?
Si2 C36 H36B 109.5(19) . . ?
K1 C36 H36B 167.2(19) . . ?
H36A C36 H36B 102(2) . . ?
Si2 C36 H36C 112.9(17) . . ?
K1 C36 H36C 64.6(17) . . ?
H36A C36 H36C 110(2) . . ?
H36B C36 H36C 111(3) . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T H1TA 120.0 . . ?
C6T C1T H1TA 120.0 . . ?
C1T C2T C3T 120.0 . . ?
C1T C2T H2TA 120.0 . . ?
C3T C2T H2TA 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C2T C3T H3TA 120.0 . . ?
C4T C3T H3TA 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C5T C4T H4TA 120.0 . . ?
C3T C4T H4TA 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C4T C5T H5TA 120.0 . . ?
C6T C5T H5TA 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T C7T 118.3(4) . . ?
C1T C6T C7T 121.7(4) . . ?
C6T C7T H7TA 109.5 . . ?
C6T C7T H7TB 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
C6T C7T H7TC 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?
C2TA C1TA C6TA 120.0 . . ?
C2TA C1TA H1TB 120.0 . . ?
C6TA C1TA H1TB 120.0 . . ?
C1TA C2TA C3TA 120.0 . . ?
C1TA C2TA H2TB 120.0 . . ?
C3TA C2TA H2TB 120.0 . . ?
C4TA C3TA C2TA 120.0 . . ?
C4TA C3TA H3TB 120.0 . . ?
C2TA C3TA H3TB 120.0 . . ?
C3TA C4TA C5TA 120.0 . . ?
C3TA C4TA H4TB 120.0 . . ?
C5TA C4TA H4TB 120.0 . . ?
C4TA C5TA C6TA 120.0 . . ?
C4TA C5TA H5TB 120.0 . . ?
C6TA C5TA H5TB 120.0 . . ?
C5TA C6TA C1TA 120.0 . . ?
C5TA C6TA C7TA 119.3(5) . . ?
C1TA C6TA C7TA 120.7(5) . . ?
C6TA C7TA H7TD 109.5 . . ?
C6TA C7TA H7TE 109.5 . . ?
H7TD C7TA H7TE 109.5 . . ?
C6TA C7TA H7TF 109.5 . . ?
H7TD C7TA H7TF 109.5 . . ?
H7TE C7TA H7TF 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_FO5931
_database_code_depnum_ccdc_archive 'CCDC 1536283'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H36 K2 N2 Si4, 2(C13 H20 N4)'
_chemical_formula_sum            'C19 H38 K N5 Si2'
_chemical_formula_weight         431.82

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.0953(3)
_cell_length_b                   13.6852(3)
_cell_length_c                   16.2711(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.895(1)
_cell_angle_gamma                90
_cell_volume                     2774.90(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    19099
_cell_measurement_theta_min      1.634
_cell_measurement_theta_max      27.102

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.290
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-scource
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19099
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6108
_reflns_number_gt                5371
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+3.4254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6108
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1607
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.09243(4) 0.60635(4) 0.54843(3) 0.02630(15) Uani 1 1 d . . . . .
Si1 Si 0.16361(6) 0.34915(6) 0.62563(5) 0.03243(19) Uani 1 1 d . . . . .
Si2 Si 0.20083(7) 0.39281(6) 0.45593(6) 0.0362(2) Uani 1 1 d . . . . .
N1 N 0.1697(2) 0.87889(18) 0.52460(15) 0.0373(5) Uani 1 1 d . . . . .
N2 N 0.16537(19) 0.83648(18) 0.39838(14) 0.0329(5) Uani 1 1 d . . . . .
N3 N 0.25858(17) 0.79143(17) 0.29805(14) 0.0307(5) Uani 1 1 d . . . . .
N4 N 0.36524(18) 0.8374(2) 0.23083(15) 0.0359(5) Uani 1 1 d . . . . .
N5 N 0.13993(18) 0.40951(17) 0.53128(15) 0.0328(5) Uani 1 1 d . . . . .
C1 C 0.1642(2) 0.7972(2) 0.47582(16) 0.0291(5) Uani 1 1 d . . . . .
C2 C 0.1755(4) 0.9634(3) 0.4795(2) 0.0690(13) Uani 1 1 d . . . . .
H2A H 0.180217 1.028308 0.501095 0.083 Uiso 1 1 calc R U . . .
C3 C 0.1731(4) 0.9369(3) 0.4001(2) 0.0644(12) Uani 1 1 d . . . . .
H3A H 0.176047 0.978599 0.354180 0.077 Uiso 1 1 calc R U . . .
C4 C 0.1624(2) 0.7776(2) 0.32339(16) 0.0331(6) Uani 1 1 d . . . . .
H4A H 0.155775 0.707752 0.336830 0.040 Uiso 1 1 calc R U . . .
H4B H 0.098662 0.795696 0.274686 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3586(2) 0.7570(3) 0.34570(19) 0.0436(7) Uani 1 1 d . . . . .
H5A H 0.375928 0.720735 0.397992 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4261(2) 0.7853(3) 0.3028(2) 0.0498(8) Uani 1 1 d . . . . .
H6A H 0.500887 0.772297 0.318405 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2599(2) 0.8421(2) 0.22576(16) 0.0293(5) Uani 1 1 d . . . . .
C8 C 0.1706(3) 0.8764(2) 0.61539(19) 0.0448(7) Uani 1 1 d . . . . .
H8A H 0.174412 0.806480 0.634000 0.054 Uiso 1 1 calc R U . . .
C9 C 0.0680(4) 0.9194(4) 0.6235(3) 0.0734(13) Uani 1 1 d . . . . .
H9A H 0.006644 0.881754 0.587895 0.110 Uiso 1 1 calc R U . . .
H9B H 0.061434 0.987479 0.603787 0.110 Uiso 1 1 calc R U . . .
H9C H 0.069266 0.916992 0.683973 0.110 Uiso 1 1 calc R U . . .
C10 C 0.2673(3) 0.9284(3) 0.6730(2) 0.0566(9) Uani 1 1 d . . . . .
H10A H 0.332455 0.900600 0.664876 0.085 Uiso 1 1 calc R U . . .
H10B H 0.269551 0.920450 0.733425 0.085 Uiso 1 1 calc R U . . .
H10C H 0.262859 0.998050 0.658371 0.085 Uiso 1 1 calc R U . . .
C11 C 0.4084(2) 0.8793(3) 0.1645(2) 0.0458(8) Uani 1 1 d . . . . .
H11A H 0.352708 0.923947 0.127285 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4292(3) 0.7990(3) 0.1074(2) 0.0587(10) Uani 1 1 d . . . . .
H12A H 0.361753 0.765217 0.078274 0.088 Uiso 1 1 calc R U . . .
H12B H 0.480821 0.752211 0.142903 0.088 Uiso 1 1 calc R U . . .
H12C H 0.458384 0.827549 0.064120 0.088 Uiso 1 1 calc R U . . .
C13 C 0.5085(3) 0.9397(4) 0.2063(2) 0.0613(10) Uani 1 1 d . . . . .
H13A H 0.492530 0.988666 0.244558 0.092 Uiso 1 1 calc R U . . .
H13B H 0.531179 0.972623 0.161297 0.092 Uiso 1 1 calc R U . . .
H13C H 0.566092 0.896764 0.239844 0.092 Uiso 1 1 calc R U . . .
C14 C 0.2991(3) 0.3669(3) 0.7082(3) 0.0633(10) Uani 1 1 d . . . . .
H14A H 0.305481 0.434343 0.729486 0.095 Uiso 1 1 calc R U . . .
H14B H 0.355425 0.353900 0.681565 0.095 Uiso 1 1 calc R U . . .
H14C H 0.306824 0.321792 0.756487 0.095 Uiso 1 1 calc R U . . .
C15 C 0.1444(4) 0.2130(2) 0.6139(2) 0.0589(10) Uani 1 1 d . . . . .
H15A H 0.071770 0.198769 0.576189 0.088 Uiso 1 1 calc R U . . .
H15B H 0.154390 0.183751 0.670850 0.088 Uiso 1 1 calc R U . . .
H15C H 0.197039 0.185456 0.588636 0.088 Uiso 1 1 calc R U . . .
C16 C 0.0685(3) 0.3926(3) 0.6844(2) 0.0472(8) Uani 1 1 d . . . . .
H16A H 0.077832 0.463067 0.694971 0.071 Uiso 1 1 calc R U . . .
H16B H 0.083821 0.358182 0.739700 0.071 Uiso 1 1 calc R U . . .
H16C H -0.005506 0.379273 0.649211 0.071 Uiso 1 1 calc R U . . .
C17 C 0.3017(7) 0.2923(6) 0.4703(6) 0.066(2) Uiso 0.572(12) 1 d . . P A 1
H17A H 0.328408 0.290429 0.420294 0.099 Uiso 0.572(12) 1 calc R U P A 1
H17B H 0.267793 0.229627 0.475327 0.099 Uiso 0.572(12) 1 calc R U P A 1
H17C H 0.361633 0.304051 0.522823 0.099 Uiso 0.572(12) 1 calc R U P A 1
C18 C 0.0959(7) 0.3575(7) 0.3454(5) 0.062(2) Uiso 0.572(12) 1 d . . P A 1
H18A H 0.133467 0.341254 0.303609 0.093 Uiso 0.572(12) 1 calc R U P A 1
H18B H 0.047492 0.412770 0.323816 0.093 Uiso 0.572(12) 1 calc R U P A 1
H18C H 0.054267 0.300879 0.353600 0.093 Uiso 0.572(12) 1 calc R U P A 1
C19 C 0.2429(6) 0.5091(4) 0.4162(4) 0.0400(15) Uiso 0.572(12) 1 d . . P A 1
H19A H 0.279003 0.494505 0.373045 0.060 Uiso 0.572(12) 1 calc R U P A 1
H19B H 0.292239 0.544402 0.464690 0.060 Uiso 0.572(12) 1 calc R U P A 1
H19C H 0.179509 0.549605 0.389905 0.060 Uiso 0.572(12) 1 calc R U P A 1
C17A C 0.3422(8) 0.3333(8) 0.5056(7) 0.062(3) Uiso 0.428(12) 1 d . . P A 2
H17D H 0.373578 0.319016 0.459445 0.092 Uiso 0.428(12) 1 calc R U P A 2
H17E H 0.334838 0.272477 0.535076 0.092 Uiso 0.428(12) 1 calc R U P A 2
H17F H 0.388943 0.378518 0.547093 0.092 Uiso 0.428(12) 1 calc R U P A 2
C18A C 0.1293(10) 0.3179(10) 0.3695(8) 0.070(3) Uiso 0.428(12) 1 d . . P A 2
H18D H 0.172652 0.306506 0.330937 0.105 Uiso 0.428(12) 1 calc R U P A 2
H18E H 0.062042 0.350172 0.337467 0.105 Uiso 0.428(12) 1 calc R U P A 2
H18F H 0.113292 0.255243 0.392070 0.105 Uiso 0.428(12) 1 calc R U P A 2
C19A C 0.2815(9) 0.5006(7) 0.4403(7) 0.050(2) Uiso 0.428(12) 1 d . . P A 2
H19D H 0.301221 0.491773 0.387368 0.076 Uiso 0.428(12) 1 calc R U P A 2
H19E H 0.346731 0.506044 0.489807 0.076 Uiso 0.428(12) 1 calc R U P A 2
H19F H 0.238745 0.560279 0.435667 0.076 Uiso 0.428(12) 1 calc R U P 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
K1 N5 2.798(2) . ?
K1 N5 2.926(2) 3_566 ?
K1 C7 3.121(3) 4_576 ?
K1 C1 3.128(3) . ?
K1 C18 3.454(8) 3_566 ?
K1 Si1 3.7146(9) 3_566 ?
K1 Si1 3.7571(9) . ?
K1 Si2 3.7594(9) . ?
K1 K1 3.8042(10) 3_566 ?
K1 Si2 3.8191(9) 3_566 ?
Si1 N5 1.686(2) . ?
Si1 C15 1.883(4) . ?
Si1 C14 1.883(4) . ?
Si1 C16 1.885(3) . ?
Si2 N5 1.671(2) . ?
Si2 C18A 1.760(11) . ?
Si2 C19 1.864(6) . ?
Si2 C17 1.872(8) . ?
Si2 C19A 1.877(9) . ?
Si2 C17A 1.955(10) . ?
Si2 C18 1.958(8) . ?
N1 C1 1.359(4) . ?
N1 C2 1.385(4) . ?
N1 C8 1.474(3) . ?
N2 C1 1.374(3) . ?
N2 C3 1.378(4) . ?
N2 C4 1.453(3) . ?
N3 C7 1.370(3) . ?
N3 C5 1.384(4) . ?
N3 C4 1.453(3) . ?
N4 C7 1.358(3) . ?
N4 C6 1.393(4) . ?
N4 C11 1.480(4) . ?
C2 C3 1.333(5) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.340(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C8 C10 1.503(5) . ?
C8 C9 1.509(6) . ?
C8 H8A 1.0000 . ?
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 C12 1.517(5) . ?
C11 C13 1.521(5) . ?
C11 H11A 1.0000 . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 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
N5 K1 N5 96.73(6) . 3_566 ?
N5 K1 C7 101.25(7) . 4_576 ?
N5 K1 C7 139.99(7) 3_566 4_576 ?
N5 K1 C1 131.66(7) . . ?
N5 K1 C1 106.65(7) 3_566 . ?
C7 K1 C1 87.32(7) 4_576 . ?
N5 K1 C18 113.74(16) . 3_566 ?
N5 K1 C18 55.05(14) 3_566 3_566 ?
C7 K1 C18 84.96(14) 4_576 3_566 ?
C1 K1 C18 114.38(16) . 3_566 ?
N5 K1 Si1 104.96(5) . 3_566 ?
N5 K1 Si1 26.12(5) 3_566 3_566 ?
C7 K1 Si1 151.75(5) 4_576 3_566 ?
C1 K1 Si1 83.14(5) . 3_566 ?
C18 K1 Si1 75.03(15) 3_566 3_566 ?
N5 K1 Si1 24.69(5) . . ?
N5 K1 Si1 101.31(5) 3_566 . ?
C7 K1 Si1 82.58(5) 4_576 . ?
C1 K1 Si1 146.75(5) . . ?
C18 K1 Si1 96.25(16) 3_566 . ?
Si1 K1 Si1 118.788(18) 3_566 . ?
N5 K1 Si2 24.33(5) . . ?
N5 K1 Si2 103.54(5) 3_566 . ?
C7 K1 Si2 107.53(5) 4_576 . ?
C1 K1 Si2 107.69(5) . . ?
C18 K1 Si2 136.64(15) 3_566 . ?
Si1 K1 Si2 100.70(2) 3_566 . ?
Si1 K1 Si2 47.172(18) . . ?
N5 K1 K1 49.81(5) . 3_566 ?
N5 K1 K1 46.92(5) 3_566 3_566 ?
C7 K1 K1 137.11(6) 4_576 3_566 ?
C1 K1 K1 135.18(5) . 3_566 ?
C18 K1 K1 81.68(13) 3_566 3_566 ?
Si1 K1 K1 59.946(18) 3_566 3_566 ?
Si1 K1 K1 58.842(18) . 3_566 ?
Si2 K1 K1 60.652(19) . 3_566 ?
N5 K1 Si2 104.72(5) . 3_566 ?
N5 K1 Si2 24.39(5) 3_566 3_566 ?
C7 K1 Si2 115.68(5) 4_576 3_566 ?
C1 K1 Si2 114.04(5) . 3_566 ?
C18 K1 Si2 30.72(13) 3_566 3_566 ?
Si1 K1 Si2 47.032(18) 3_566 3_566 ?
Si1 K1 Si2 98.85(2) . 3_566 ?
Si2 K1 Si2 119.744(18) . 3_566 ?
K1 K1 Si2 59.093(18) 3_566 3_566 ?
N5 Si1 C15 114.30(15) . . ?
N5 Si1 C14 117.11(17) . . ?
C15 Si1 C14 105.5(2) . . ?
N5 Si1 C16 110.01(13) . . ?
C15 Si1 C16 105.98(18) . . ?
C14 Si1 C16 102.80(18) . . ?
N5 Si1 K1 49.84(8) . 3_566 ?
C15 Si1 K1 91.37(14) . 3_566 ?
C14 Si1 K1 162.65(14) . 3_566 ?
C16 Si1 K1 75.70(11) . 3_566 ?
N5 Si1 K1 43.89(8) . . ?
C15 Si1 K1 151.88(13) . . ?
C14 Si1 K1 101.54(14) . . ?
C16 Si1 K1 74.88(11) . . ?
K1 Si1 K1 61.212(18) 3_566 . ?
N5 Si2 C18A 114.1(4) . . ?
N5 Si2 C19 113.3(2) . . ?
N5 Si2 C17 119.1(3) . . ?
C19 Si2 C17 113.5(4) . . ?
N5 Si2 C19A 114.0(3) . . ?
C18A Si2 C19A 122.3(5) . . ?
N5 Si2 C17A 111.0(3) . . ?
C18A Si2 C17A 106.9(5) . . ?
C19A Si2 C17A 83.3(5) . . ?
N5 Si2 C18 110.4(2) . . ?
C19 Si2 C18 95.2(4) . . ?
C17 Si2 C18 101.7(4) . . ?
N5 Si2 K1 43.61(8) . . ?
C18A Si2 K1 126.8(4) . . ?
C19 Si2 K1 70.32(19) . . ?
C17 Si2 K1 149.3(3) . . ?
C19A Si2 K1 75.0(3) . . ?
C17A Si2 K1 125.8(3) . . ?
C18 Si2 K1 108.3(3) . . ?
N5 Si2 K1 46.32(8) . 3_566 ?
C19 Si2 K1 113.2(2) . 3_566 ?
C17 Si2 K1 132.2(3) . 3_566 ?
C18 Si2 K1 64.3(2) . 3_566 ?
K1 Si2 K1 60.255(17) . 3_566 ?
C1 N1 C2 112.3(2) . . ?
C1 N1 C8 123.3(2) . . ?
C2 N1 C8 124.5(3) . . ?
C1 N2 C3 113.1(2) . . ?
C1 N2 C4 123.3(2) . . ?
C3 N2 C4 123.6(2) . . ?
C7 N3 C5 113.2(2) . . ?
C7 N3 C4 123.4(2) . . ?
C5 N3 C4 123.4(2) . . ?
C7 N4 C6 112.6(2) . . ?
C7 N4 C11 123.1(2) . . ?
C6 N4 C11 124.3(2) . . ?
Si2 N5 Si1 127.26(14) . . ?
Si2 N5 K1 112.06(11) . . ?
Si1 N5 K1 111.42(11) . . ?
Si2 N5 K1 109.29(11) . 3_566 ?
Si1 N5 K1 104.03(10) . 3_566 ?
K1 N5 K1 83.27(6) . 3_566 ?
N1 C1 N2 101.6(2) . . ?
N1 C1 K1 115.74(16) . . ?
N2 C1 K1 139.64(18) . . ?
C3 C2 N1 107.3(3) . . ?
C3 C2 H2A 126.3 . . ?
N1 C2 H2A 126.3 . . ?
C2 C3 N2 105.7(3) . . ?
C2 C3 H3A 127.1 . . ?
N2 C3 H3A 127.1 . . ?
N3 C4 N2 111.4(2) . . ?
N3 C4 H4A 109.4 . . ?
N2 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
N2 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 N3 105.8(3) . . ?
C6 C5 H5A 127.1 . . ?
N3 C5 H5A 127.1 . . ?
C5 C6 N4 106.7(3) . . ?
C5 C6 H6A 126.6 . . ?
N4 C6 H6A 126.6 . . ?
N4 C7 N3 101.8(2) . . ?
N4 C7 K1 118.62(16) . 4_575 ?
N3 C7 K1 135.84(17) . 4_575 ?
N1 C8 C10 111.1(3) . . ?
N1 C8 C9 110.2(3) . . ?
C10 C8 C9 111.3(3) . . ?
N1 C8 H8A 108.1 . . ?
C10 C8 H8A 108.1 . . ?
C9 C8 H8A 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 C12 110.2(3) . . ?
N4 C11 C13 110.7(3) . . ?
C12 C11 C13 112.1(3) . . ?
N4 C11 H11A 107.9 . . ?
C12 C11 H11A 107.9 . . ?
C13 C11 H11A 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C17A H17D 109.5 . . ?
Si2 C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
Si2 C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
Si2 C18A H18D 109.5 . . ?
Si2 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
Si2 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
Si2 C19A H19D 109.5 . . ?
Si2 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
Si2 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.062


####################################################################### 
# 
# 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_FO5954
_database_code_depnum_ccdc_archive 'CCDC 1536285'
_audit_update_record             
;
2017-04-27 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H58 N5 Na Si2'
_chemical_formula_sum            'C37 H58 N5 Na Si2'
_chemical_formula_weight         652.05

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                   18.6565(4)
_cell_length_b                   10.6289(2)
_cell_length_c                   21.3114(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.527(1)
_cell_angle_gamma                90
_cell_volume                     4071.78(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    28095
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6914
_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            28095
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         27.51
_reflns_number_total             9299
_reflns_number_gt                7354
_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)+(0.0315P)²+3.9073P] 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         9299
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Na1 Na 0.41403(4) 0.52984(8) 0.49005(3) 0.02381(17) Uani 1 1 d . . .
Si1 Si 0.53917(3) 0.46860(6) 0.64952(3) 0.02626(13) Uani 1 1 d . . .
Si2 Si 0.48432(3) 0.25229(6) 0.55804(3) 0.02777(14) Uani 1 1 d . . .
N1 N 0.26637(9) 0.56076(17) 0.55823(8) 0.0265(4) Uani 1 1 d . . .
N2 N 0.21026(9) 0.57809(16) 0.45820(8) 0.0257(4) Uani 1 1 d . . .
N3 N 0.30251(9) 0.47131(16) 0.66545(8) 0.0247(4) Uani 1 1 d . . .
N4 N 0.26371(9) 0.41411(16) 0.74542(8) 0.0244(4) Uani 1 1 d . . .
N5 N 0.49807(9) 0.40693(16) 0.57574(8) 0.0263(4) Uani 1 1 d . . .
C1 C 0.32541(12) 0.5502(2) 0.61911(9) 0.0289(4) Uani 1 1 d . . .
H1A H 0.3705 0.5142 0.6100 0.035 Uiso 1 1 calc R . .
H1B H 0.3381 0.6350 0.6380 0.035 Uiso 1 1 calc R . .
C2 C 0.19298(13) 0.5836(2) 0.55519(11) 0.0396(6) Uani 1 1 d . . .
H2A H 0.1718 0.5905 0.5909 0.048 Uiso 1 1 calc R . .
C3 C 0.15730(13) 0.5941(2) 0.49195(11) 0.0384(5) Uani 1 1 d . . .
H3A H 0.1057 0.6095 0.4739 0.046 Uiso 1 1 calc R . .
C4 C 0.27970(11) 0.55760(18) 0.49847(9) 0.0234(4) Uani 1 1 d . . .
C5 C 0.19205(11) 0.58142(19) 0.38785(9) 0.0243(4) Uani 1 1 d . . .
C6 C 0.19094(11) 0.69767(19) 0.35723(10) 0.0272(4) Uani 1 1 d . . .
C7 C 0.16990(12) 0.6988(2) 0.28929(10) 0.0333(5) Uani 1 1 d . . .
H7A H 0.1685 0.7764 0.2668 0.040 Uiso 1 1 calc R . .
C8 C 0.15110(12) 0.5894(2) 0.25434(10) 0.0364(5) Uani 1 1 d . . .
H8A H 0.1356 0.5924 0.2081 0.044 Uiso 1 1 calc R . .
C9 C 0.15448(12) 0.4755(2) 0.28576(10) 0.0352(5) Uani 1 1 d . . .
H9A H 0.1424 0.4006 0.2608 0.042 Uiso 1 1 calc R . .
C10 C 0.17544(11) 0.4682(2) 0.35373(10) 0.0290(4) Uani 1 1 d . . .
C11 C 0.21146(13) 0.8199(2) 0.39461(11) 0.0350(5) Uani 1 1 d . . .
H11A H 0.2370 0.7979 0.4408 0.042 Uiso 1 1 calc R . .
C12 C 0.14096(15) 0.8945(2) 0.39452(13) 0.0471(6) Uani 1 1 d . . .
H12A H 0.1091 0.8436 0.4144 0.071 Uiso 1 1 calc R . .
H12B H 0.1140 0.9152 0.3496 0.071 Uiso 1 1 calc R . .
H12C H 0.1548 0.9723 0.4195 0.071 Uiso 1 1 calc R . .
C13 C 0.26510(15) 0.8998(2) 0.36844(13) 0.0467(6) Uani 1 1 d . . .
H13A H 0.3068 0.8475 0.3641 0.070 Uiso 1 1 calc R . .
H13B H 0.2840 0.9691 0.3987 0.070 Uiso 1 1 calc R . .
H13C H 0.2390 0.9340 0.3257 0.070 Uiso 1 1 calc R . .
C14 C 0.18035(14) 0.3422(2) 0.38799(12) 0.0401(6) Uani 1 1 d . . .
H14A H 0.2114 0.3544 0.4337 0.048 Uiso 1 1 calc R . .
C15 C 0.10320(17) 0.2975(3) 0.39142(18) 0.0670(9) Uani 1 1 d . . .
H15A H 0.0814 0.3603 0.4146 0.101 Uiso 1 1 calc R . .
H15B H 0.1080 0.2171 0.4147 0.101 Uiso 1 1 calc R . .
H15C H 0.0709 0.2866 0.3472 0.101 Uiso 1 1 calc R . .
C16 C 0.21849(18) 0.2430(3) 0.35680(15) 0.0610(8) Uani 1 1 d . . .
H16A H 0.2656 0.2765 0.3519 0.091 Uiso 1 1 calc R . .
H16B H 0.1862 0.2206 0.3139 0.091 Uiso 1 1 calc R . .
H16C H 0.2282 0.1680 0.3845 0.091 Uiso 1 1 calc R . .
C17 C 0.30167(12) 0.3402(2) 0.66441(10) 0.0282(4) Uani 1 1 d . . .
H17A H 0.3156 0.2873 0.6337 0.034 Uiso 1 1 calc R . .
C18 C 0.27725(11) 0.3037(2) 0.71537(10) 0.0279(4) Uani 1 1 d . . .
H18A H 0.2706 0.2199 0.7282 0.033 Uiso 1 1 calc R . .
C19 C 0.27834(11) 0.5210(2) 0.71560(9) 0.0272(4) Uani 1 1 d . . .
C20 C 0.23491(12) 0.4164(2) 0.80190(10) 0.0276(4) Uani 1 1 d . . .
C21 C 0.28390(13) 0.4392(2) 0.86285(11) 0.0364(5) Uani 1 1 d . . .
C22 C 0.25382(15) 0.4368(3) 0.91653(11) 0.0458(6) Uani 1 1 d . . .
H22A H 0.2854 0.4511 0.9590 0.055 Uiso 1 1 calc R . .
C23 C 0.17948(15) 0.4141(2) 0.90878(12) 0.0441(6) Uani 1 1 d . . .
H23A H 0.1605 0.4119 0.9459 0.053 Uiso 1 1 calc R . .
C24 C 0.13192(13) 0.3944(2) 0.84777(12) 0.0362(5) Uani 1 1 d . . .
H24A H 0.0805 0.3802 0.8433 0.043 Uiso 1 1 calc R . .
C25 C 0.15881(12) 0.3951(2) 0.79237(10) 0.0299(4) Uani 1 1 d . . .
C26 C 0.36613(14) 0.4659(3) 0.87179(11) 0.0467(7) Uani 1 1 d . . .
H26A H 0.3726 0.4902 0.8283 0.056 Uiso 1 1 calc R . .
C27 C 0.41280(19) 0.3517(4) 0.8941(3) 0.1022(15) Uani 1 1 d . . .
H27A H 0.3954 0.2828 0.8632 0.153 Uiso 1 1 calc R . .
H27B H 0.4088 0.3267 0.9372 0.153 Uiso 1 1 calc R . .
H27C H 0.4648 0.3707 0.8963 0.153 Uiso 1 1 calc R . .
C28 C 0.3939(2) 0.5757(3) 0.91833(19) 0.0785(10) Uani 1 1 d . . .
H28A H 0.4447 0.5977 0.9177 0.118 Uiso 1 1 calc R . .
H28B H 0.3935 0.5513 0.9626 0.118 Uiso 1 1 calc R . .
H28C H 0.3613 0.6486 0.9045 0.118 Uiso 1 1 calc R . .
C29 C 0.10622(12) 0.3812(2) 0.72474(11) 0.0363(5) Uani 1 1 d . . .
H29A H 0.1374 0.3618 0.6944 0.044 Uiso 1 1 calc R . .
C30 C 0.0674(2) 0.5049(3) 0.70291(18) 0.0920(14) Uani 1 1 d . . .
H30A H 0.0380 0.4979 0.6575 0.138 Uiso 1 1 calc R . .
H30B H 0.1046 0.5716 0.7067 0.138 Uiso 1 1 calc R . .
H30C H 0.0345 0.5253 0.7304 0.138 Uiso 1 1 calc R . .
C31 C 0.05144(19) 0.2744(3) 0.71934(15) 0.0696(10) Uani 1 1 d . . .
H31A H 0.0784 0.1967 0.7355 0.104 Uiso 1 1 calc R . .
H31B H 0.0236 0.2634 0.6737 0.104 Uiso 1 1 calc R . .
H31C H 0.0168 0.2939 0.7454 0.104 Uiso 1 1 calc R . .
C32 C 0.64168(13) 0.4346(3) 0.67806(12) 0.0462(6) Uani 1 1 d . . .
H32A H 0.6666 0.4702 0.6471 0.069 Uiso 1 1 calc R . .
H32B H 0.6496 0.3434 0.6809 0.069 Uiso 1 1 calc R . .
H32C H 0.6622 0.4724 0.7211 0.069 Uiso 1 1 calc R . .
C33 C 0.50229(13) 0.4187(3) 0.71999(10) 0.0392(6) Uani 1 1 d . . .
H33A H 0.4494 0.4400 0.7105 0.059 Uiso 1 1 calc R . .
H33B H 0.5298 0.4625 0.7596 0.059 Uiso 1 1 calc R . .
H33C H 0.5086 0.3276 0.7264 0.059 Uiso 1 1 calc R . .
C34 C 0.53135(13) 0.6447(2) 0.64670(11) 0.0379(5) Uani 1 1 d . . .
H34A H 0.4788 0.6688 0.6330 0.057 Uiso 1 1 calc R . .
H34B H 0.5569 0.6779 0.6156 0.057 Uiso 1 1 calc R . .
H34C H 0.5543 0.6793 0.6900 0.057 Uiso 1 1 calc R . .
C35 C 0.49630(16) 0.1412(2) 0.62872(12) 0.0466(6) Uani 1 1 d . . .
H35A H 0.4577 0.1577 0.6511 0.070 Uiso 1 1 calc R . .
H35B H 0.5455 0.1538 0.6591 0.070 Uiso 1 1 calc R . .
H35C H 0.4919 0.0543 0.6128 0.070 Uiso 1 1 calc R . .
C36 C 0.55075(13) 0.1896(2) 0.51208(12) 0.0400(5) Uani 1 1 d . . .
H36A H 0.5412 0.2317 0.4697 0.060 Uiso 1 1 calc R . .
H36B H 0.5433 0.0988 0.5055 0.060 Uiso 1 1 calc R . .
H36C H 0.6021 0.2059 0.5373 0.060 Uiso 1 1 calc R . .
C37 C 0.38795(12) 0.2214(2) 0.50406(11) 0.0369(5) Uani 1 1 d . . .
H37A H 0.3798 0.2720 0.4643 0.055 Uiso 1 1 calc R . .
H37B H 0.3510 0.2442 0.5273 0.055 Uiso 1 1 calc R . .
H37C H 0.3829 0.1320 0.4925 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
Na1 N5 2.4428(18) . ?
Na1 N5 2.5175(18) 3_666 ?
Na1 C4 2.577(2) . ?
Na1 C36 3.056(3) 3_666 ?
Na1 Na1 3.1849(15) 3_666 ?
Na1 Si1 3.3166(9) 3_666 ?
Na1 Si2 3.3241(10) 3_666 ?
Na1 Si2 3.3918(10) . ?
Si1 N5 1.6865(17) . ?
Si1 C34 1.877(2) . ?
Si1 C32 1.880(2) . ?
Si1 C33 1.888(2) . ?
Si1 Na1 3.3167(9) 3_666 ?
Si2 N5 1.6905(18) . ?
Si2 C35 1.880(2) . ?
Si2 C37 1.886(2) . ?
Si2 C36 1.894(2) . ?
Si2 Na1 3.3240(10) 3_666 ?
N1 C4 1.362(2) . ?
N1 C2 1.375(3) . ?
N1 C1 1.464(2) . ?
N2 C4 1.366(2) . ?
N2 C3 1.379(3) . ?
N2 C5 1.446(2) . ?
N3 C19 1.372(3) . ?
N3 C17 1.393(3) . ?
N3 C1 1.445(2) . ?
N4 C19 1.364(3) . ?
N4 C18 1.392(3) . ?
N4 C20 1.444(2) . ?
N5 Na1 2.5175(18) 3_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.338(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C5 C6 1.395(3) . ?
C5 C10 1.397(3) . ?
C6 C7 1.395(3) . ?
C6 C11 1.518(3) . ?
C7 C8 1.375(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.377(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.398(3) . ?
C9 H9A 0.9500 . ?
C10 C14 1.517(3) . ?
C11 C13 1.527(3) . ?
C11 C12 1.535(3) . ?
C11 H11A 1.0000 . ?
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 C16 1.521(4) . ?
C14 C15 1.536(4) . ?
C14 H14A 1.0000 . ?
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 C18 1.343(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C20 C21 1.395(3) . ?
C20 C25 1.398(3) . ?
C21 C22 1.403(3) . ?
C21 C26 1.521(3) . ?
C22 C23 1.373(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.380(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.401(3) . ?
C24 H24A 0.9500 . ?
C25 C29 1.518(3) . ?
C26 C27 1.495(5) . ?
C26 C28 1.530(4) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.511(4) . ?
C29 C30 1.513(4) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N5 Na1 N5 100.12(5) . 3_666 ?
N5 Na1 C4 116.79(6) . . ?
N5 Na1 C4 143.02(6) 3_666 . ?
N5 Na1 C36 115.81(7) . 3_666 ?
N5 Na1 C36 63.68(6) 3_666 3_666 ?
C4 Na1 C36 96.10(7) . 3_666 ?
N5 Na1 Na1 51.09(4) . 3_666 ?
N5 Na1 Na1 49.03(4) 3_666 3_666 ?
C4 Na1 Na1 167.72(6) . 3_666 ?
C36 Na1 Na1 89.05(5) 3_666 3_666 ?
N5 Na1 Si1 113.75(5) . 3_666 ?
N5 Na1 Si1 29.78(4) 3_666 3_666 ?
C4 Na1 Si1 123.80(5) . 3_666 ?
C36 Na1 Si1 82.68(5) 3_666 3_666 ?
Na1 Na1 Si1 67.85(3) 3_666 3_666 ?
N5 Na1 Si2 107.34(5) . 3_666 ?
N5 Na1 Si2 29.76(4) 3_666 3_666 ?
C4 Na1 Si2 125.97(5) . 3_666 ?
C36 Na1 Si2 34.22(5) 3_666 3_666 ?
Na1 Na1 Si2 62.77(3) 3_666 3_666 ?
Si1 Na1 Si2 53.925(18) 3_666 3_666 ?
N5 Na1 Si2 28.13(4) . . ?
N5 Na1 Si2 103.60(5) 3_666 . ?
C4 Na1 Si2 109.99(5) . . ?
C36 Na1 Si2 142.64(5) 3_666 . ?
Na1 Na1 Si2 60.62(3) 3_666 . ?
Si1 Na1 Si2 102.88(3) 3_666 . ?
Si2 Na1 Si2 123.39(2) 3_666 . ?
N5 Si1 C34 110.22(10) . . ?
N5 Si1 C32 113.33(10) . . ?
C34 Si1 C32 105.40(12) . . ?
N5 Si1 C33 117.44(10) . . ?
C34 Si1 C33 105.31(11) . . ?
C32 Si1 C33 104.15(11) . . ?
N5 Si1 Na1 47.85(6) . 3_666 ?
C34 Si1 Na1 90.18(8) . 3_666 ?
C32 Si1 Na1 78.58(8) . 3_666 ?
C33 Si1 Na1 162.63(9) . 3_666 ?
N5 Si2 C35 116.96(10) . . ?
N5 Si2 C37 111.62(10) . . ?
C35 Si2 C37 105.59(12) . . ?
N5 Si2 C36 112.10(10) . . ?
C35 Si2 C36 103.87(12) . . ?
C37 Si2 C36 105.80(11) . . ?
N5 Si2 Na1 47.66(6) . 3_666 ?
C35 Si2 Na1 136.84(9) . 3_666 ?
C37 Si2 Na1 117.57(8) . 3_666 ?
C36 Si2 Na1 65.13(8) . 3_666 ?
N5 Si2 Na1 42.94(6) . . ?
C35 Si2 Na1 146.93(9) . . ?
C37 Si2 Na1 72.21(8) . . ?
C36 Si2 Na1 108.46(8) . . ?
Na1 Si2 Na1 56.61(2) 3_666 . ?
C4 N1 C2 112.90(17) . . ?
C4 N1 C1 122.99(17) . . ?
C2 N1 C1 123.96(17) . . ?
C4 N2 C3 112.53(17) . . ?
C4 N2 C5 125.10(17) . . ?
C3 N2 C5 122.36(17) . . ?
C19 N3 C17 113.10(17) . . ?
C19 N3 C1 121.89(18) . . ?
C17 N3 C1 125.00(17) . . ?
C19 N4 C18 113.81(16) . . ?
C19 N4 C20 122.69(17) . . ?
C18 N4 C20 123.48(17) . . ?
Si1 N5 Si2 126.15(10) . . ?
Si1 N5 Na1 121.99(9) . . ?
Si2 N5 Na1 108.93(8) . . ?
Si1 N5 Na1 102.36(8) . 3_666 ?
Si2 N5 Na1 102.58(8) . 3_666 ?
Na1 N5 Na1 79.88(5) . 3_666 ?
N3 C1 N1 111.12(16) . . ?
N3 C1 H1A 109.4 . . ?
N1 C1 H1A 109.4 . . ?
N3 C1 H1B 109.4 . . ?
N1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 N1 106.42(19) . . ?
C3 C2 H2A 126.8 . . ?
N1 C2 H2A 126.8 . . ?
C2 C3 N2 106.39(19) . . ?
C2 C3 H3A 126.8 . . ?
N2 C3 H3A 126.8 . . ?
N1 C4 N2 101.75(16) . . ?
N1 C4 Na1 119.50(13) . . ?
N2 C4 Na1 138.66(14) . . ?
C6 C5 C10 123.09(18) . . ?
C6 C5 N2 118.46(18) . . ?
C10 C5 N2 118.44(18) . . ?
C5 C6 C7 117.26(19) . . ?
C5 C6 C11 122.84(18) . . ?
C7 C6 C11 119.89(19) . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C9 120.6(2) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C8 C9 C10 121.1(2) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C5 C10 C9 117.0(2) . . ?
C5 C10 C14 122.26(19) . . ?
C9 C10 C14 120.7(2) . . ?
C6 C11 C13 112.5(2) . . ?
C6 C11 C12 110.22(19) . . ?
C13 C11 C12 110.9(2) . . ?
C6 C11 H11A 107.7 . . ?
C13 C11 H11A 107.7 . . ?
C12 C11 H11A 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 112.2(2) . . ?
C10 C14 C15 111.1(2) . . ?
C16 C14 C15 111.1(2) . . ?
C10 C14 H14A 107.4 . . ?
C16 C14 H14A 107.4 . . ?
C15 C14 H14A 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 106.32(18) . . ?
C18 C17 H17A 126.8 . . ?
N3 C17 H17A 126.8 . . ?
C17 C18 N4 105.74(18) . . ?
C17 C18 H18A 127.1 . . ?
N4 C18 H18A 127.1 . . ?
N4 C19 N3 101.03(17) . . ?
C21 C20 C25 123.39(19) . . ?
C21 C20 N4 118.82(18) . . ?
C25 C20 N4 117.80(18) . . ?
C20 C21 C22 116.8(2) . . ?
C20 C21 C26 122.44(19) . . ?
C22 C21 C26 120.8(2) . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 120.9(2) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C20 C25 C24 117.2(2) . . ?
C20 C25 C29 121.79(18) . . ?
C24 C25 C29 120.9(2) . . ?
C27 C26 C21 111.8(2) . . ?
C27 C26 C28 110.3(3) . . ?
C21 C26 C28 112.2(2) . . ?
C27 C26 H26A 107.4 . . ?
C21 C26 H26A 107.4 . . ?
C28 C26 H26A 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 111.8(3) . . ?
C31 C29 C25 113.4(2) . . ?
C30 C29 C25 110.0(2) . . ?
C31 C29 H29A 107.1 . . ?
C30 C29 H29A 107.1 . . ?
C25 C29 H29A 107.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.049
