# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1544770'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-05-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_7                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was extremely sensitive and decomposed
;
_vrf_PLAT020_7                   
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.185 Report
RESPONSE: The crystal was extremely sensitive and decomposed
;
_vrf_PLAT026_7                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         33 %
RESPONSE: The crystal showed weak diffraction
;
# Added during the CSD deposition process: Wednesday 19 April 2017 08:58 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H61 B Li N5 O1 Si2, 2(C4 H8 O)'
_chemical_formula_sum            'C45 H77 B Li N5 O3 Si2'
_chemical_formula_weight         810.04

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.063(4)
_cell_length_b                   11.919(7)
_cell_length_c                   19.901(11)
_cell_angle_alpha                87.199(12)
_cell_angle_beta                 77.299(12)
_cell_angle_gamma                65.471(11)
_cell_volume                     2326(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    590
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      17.02

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.120
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4027
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22016
_diffrn_reflns_av_unetI/netI     0.4176
_diffrn_reflns_av_R_equivalents  0.1852
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.050
_diffrn_reflns_theta_max         27.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9958
_reflns_number_gt                3277
_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.
 
 _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       'Bruker SMART (2001)'
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_publication_material  ?

_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)+(0.0592P)²] 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         9958
_refine_ls_number_parameters     536
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.2292
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.2000
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_restrained_S_all      0.837
_refine_ls_shift/su_max          0.004
_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 0.54508(13) 0.17695(12) 0.71012(7) 0.0275(4) Uani 1 1 d . . . . .
Si2 Si 0.54114(13) 0.19970(12) 0.85724(8) 0.0308(4) Uani 1 1 d . . . . .
O1 O 0.6301(3) 0.0437(3) 0.84152(16) 0.0333(9) Uani 1 1 d . . . . .
N1 N 0.5343(3) 0.0307(3) 0.7086(2) 0.0254(9) Uani 1 1 d . . . . .
N2 N 0.4416(4) -0.1107(3) 0.8176(2) 0.0273(10) Uani 1 1 d . . . . .
N3 N 0.7032(4) -0.2987(3) 0.8275(2) 0.0303(10) Uani 1 1 d . . . . .
N4 N 0.7881(4) -0.2052(3) 0.6919(2) 0.0337(11) Uani 1 1 d . . . . .
N5 N 0.4645(3) 0.2560(3) 0.7894(2) 0.0272(10) Uani 1 1 d . . . . .
Li1 Li 0.6333(8) -0.0941(7) 0.7829(5) 0.039(2) Uani 1 1 d . . . . .
B1 B 0.3298(5) 0.3905(5) 0.7955(3) 0.0302(15) Uani 1 1 d . . . . .
C1 C 0.3918(4) 0.0464(4) 0.7294(3) 0.0292(12) Uani 1 1 d . . . . .
H1A H 0.3513 0.0667 0.6883 0.035 Uiso 1 1 calc R U . . .
H1B H 0.3411 0.1179 0.7629 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3712(5) -0.0646(4) 0.7613(3) 0.0336(13) Uani 1 1 d . . . . .
H2A H 0.2726 -0.0412 0.7789 0.040 Uiso 1 1 calc R U . . .
H2B H 0.4050 -0.1314 0.7252 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4562(4) -0.2359(4) 0.8352(2) 0.0295(12) Uani 1 1 d . . . . .
H3A H 0.4680 -0.2832 0.7929 0.035 Uiso 1 1 calc R U . . .
H3B H 0.3722 -0.2315 0.8676 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5771(4) -0.3020(4) 0.8679(3) 0.0323(13) Uani 1 1 d . . . . .
H4A H 0.5567 -0.2636 0.9144 0.039 Uiso 1 1 calc R U . . .
H4B H 0.5909 -0.3892 0.8736 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7467(5) -0.3707(4) 0.7607(3) 0.0363(14) Uani 1 1 d . . . . .
H5A H 0.6654 -0.3555 0.7423 0.044 Uiso 1 1 calc R U . . .
H5B H 0.7900 -0.4599 0.7688 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8459(5) -0.3369(4) 0.7077(3) 0.0358(13) Uani 1 1 d . . . . .
H6A H 0.9291 -0.3561 0.7251 0.043 Uiso 1 1 calc R U . . .
H6B H 0.8723 -0.3880 0.6647 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6863(5) -0.1809(4) 0.6496(3) 0.0342(13) Uani 1 1 d . . . . .
H7A H 0.6221 -0.2174 0.6710 0.041 Uiso 1 1 calc R U . . .
H7B H 0.7332 -0.2213 0.6031 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6059(4) -0.0413(4) 0.6426(3) 0.0340(13) Uani 1 1 d . . . . .
H8A H 0.6698 -0.0074 0.6170 0.041 Uiso 1 1 calc R U . . .
H8B H 0.5381 -0.0300 0.6147 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3702(5) -0.0261(4) 0.8787(3) 0.0367(13) Uani 1 1 d . . . . .
H9A H 0.2803 -0.0263 0.8961 0.055 Uiso 1 1 calc R U . . .
H9B H 0.3595 0.0576 0.8662 0.055 Uiso 1 1 calc R U . . .
H9C H 0.4232 -0.0530 0.9145 0.055 Uiso 1 1 calc R U . . .
C10 C 0.8118(4) -0.3542(4) 0.8666(3) 0.0373(14) Uani 1 1 d . . . . .
H10A H 0.7820 -0.3107 0.9118 0.056 Uiso 1 1 calc R U . . .
H10B H 0.8946 -0.3471 0.8411 0.056 Uiso 1 1 calc R U . . .
H10C H 0.8306 -0.4415 0.8728 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9034(5) -0.1796(5) 0.6528(3) 0.0490(16) Uani 1 1 d . . . . .
H11A H 0.9494 -0.2360 0.6120 0.073 Uiso 1 1 calc R U . . .
H11B H 0.9679 -0.1917 0.6822 0.073 Uiso 1 1 calc R U . . .
H11C H 0.8692 -0.0942 0.6385 0.073 Uiso 1 1 calc R U . . .
C12 C 0.7205(5) -0.0215(5) 0.8878(3) 0.0496(16) Uani 1 1 d . . . . .
H12A H 0.6961 -0.0883 0.9089 0.059 Uiso 1 1 calc R U . . .
H12B H 0.7076 0.0367 0.9253 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8668(5) -0.0756(5) 0.8505(3) 0.0561(18) Uani 1 1 d . . . . .
H13A H 0.8867 -0.0059 0.8303 0.067 Uiso 0.5 1 calc R U P A 1
H13B H 0.8735 -0.1274 0.8112 0.067 Uiso 0.5 1 calc R U P A 1
H13C H 0.8923 -0.0140 0.8231 0.067 Uiso 0.5 1 calc R U P B 2
H13D H 0.8892 -0.1482 0.8202 0.067 Uiso 0.5 1 calc R U P B 2
C14A C 0.9846(17) -0.1535(15) 0.8852(11) 0.042(5) Uani 0.5 1 d . . P C 1
H14A H 1.0714 -0.1883 0.8503 0.051 Uiso 0.5 1 calc R U P C 1
H14B H 0.9678 -0.2225 0.9086 0.051 Uiso 0.5 1 calc R U P C 1
C15A C 0.9925(11) -0.0659(9) 0.9392(6) 0.046(3) Uani 0.5 1 d . . P C 1
H15A H 1.0076 0.0028 0.9156 0.069 Uiso 0.5 1 calc R U P C 1
H15B H 1.0679 -0.1125 0.9617 0.069 Uiso 0.5 1 calc R U P C 1
H15C H 0.9068 -0.0333 0.9740 0.069 Uiso 0.5 1 calc R U P C 1
C14B C 0.9361(17) -0.1136(16) 0.9154(12) 0.053(6) Uani 0.5 1 d . . P C 2
H14C H 0.8984 -0.0435 0.9497 0.063 Uiso 0.5 1 calc R U P C 2
H14D H 0.9215 -0.1843 0.9378 0.063 Uiso 0.5 1 calc R U P C 2
C15B C 1.0816(12) -0.1477(13) 0.8864(8) 0.072(4) Uani 0.5 1 d . . P C 2
H15D H 1.1189 -0.2222 0.8561 0.109 Uiso 0.5 1 calc R U P C 2
H15E H 1.1302 -0.1639 0.9240 0.109 Uiso 0.5 1 calc R U P C 2
H15F H 1.0929 -0.0799 0.8599 0.109 Uiso 0.5 1 calc R U P C 2
C16 C 0.7314(4) 0.1437(4) 0.6890(3) 0.0335(13) Uani 1 1 d . . . . .
H16A H 0.7424 0.2190 0.6973 0.050 Uiso 1 1 calc R U . . .
H16B H 0.7703 0.1155 0.6405 0.050 Uiso 1 1 calc R U . . .
H16C H 0.7787 0.0793 0.7184 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4776(4) 0.2539(4) 0.6344(2) 0.0326(13) Uani 1 1 d . . . . .
H17A H 0.3825 0.2663 0.6408 0.049 Uiso 1 1 calc R U . . .
H17B H 0.5318 0.2020 0.5925 0.049 Uiso 1 1 calc R U . . .
H17C H 0.4830 0.3340 0.6301 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6741(5) 0.2550(4) 0.8660(3) 0.0389(14) Uani 1 1 d . . . . .
H18A H 0.7647 0.1870 0.8531 0.058 Uiso 1 1 calc R U . . .
H18B H 0.6577 0.2835 0.9138 0.058 Uiso 1 1 calc R U . . .
H18C H 0.6689 0.3233 0.8355 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4261(5) 0.2177(4) 0.9444(2) 0.0388(14) Uani 1 1 d . . . . .
H19A H 0.3431 0.2110 0.9395 0.058 Uiso 1 1 calc R U . . .
H19B H 0.4021 0.2987 0.9657 0.058 Uiso 1 1 calc R U . . .
H19C H 0.4730 0.1528 0.9736 0.058 Uiso 1 1 calc R U . . .
C20 C 0.2041(4) 0.3589(4) 0.7836(3) 0.0266(12) Uani 1 1 d . . . . .
C21 C 0.1491(4) 0.2933(4) 0.8314(3) 0.0330(13) Uani 1 1 d . . . . .
H21 H 0.1802 0.2739 0.8731 0.040 Uiso 1 1 calc R U . . .
C22 C 0.0514(4) 0.2548(4) 0.8214(3) 0.0365(14) Uani 1 1 d . . . . .
H22 H 0.0156 0.2121 0.8560 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0069(5) 0.2798(4) 0.7601(3) 0.0423(15) Uani 1 1 d . . . . .
H23 H -0.0574 0.2517 0.7516 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0567(4) 0.3454(4) 0.7117(3) 0.0389(14) Uani 1 1 d . . . . .
H24 H 0.0253 0.3640 0.6700 0.047 Uiso 1 1 calc R U . . .
C25 C 0.1529(4) 0.3849(4) 0.7235(3) 0.0304(13) Uani 1 1 d . . . . .
H25 H 0.1849 0.4309 0.6896 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3633(4) 0.4868(4) 0.7434(2) 0.0261(12) Uani 1 1 d . . . . .
C27 C 0.4946(4) 0.4775(4) 0.7143(2) 0.0292(12) Uani 1 1 d . . . . .
H27 H 0.5698 0.4091 0.7252 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5207(5) 0.5620(4) 0.6707(3) 0.0335(13) Uani 1 1 d . . . . .
H28 H 0.6122 0.5494 0.6513 0.040 Uiso 1 1 calc R U . . .
C29 C 0.4147(5) 0.6652(4) 0.6551(3) 0.0388(14) Uani 1 1 d . . . . .
H29 H 0.4325 0.7233 0.6248 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2820(5) 0.6828(4) 0.6843(3) 0.0385(14) Uani 1 1 d . . . . .
H30 H 0.2077 0.7535 0.6746 0.046 Uiso 1 1 calc R U . . .
C31 C 0.2588(5) 0.5958(4) 0.7281(3) 0.0325(13) Uani 1 1 d . . . . .
H31 H 0.1672 0.6106 0.7488 0.039 Uiso 1 1 calc R U . . .
C32 C 0.2869(4) 0.4636(4) 0.8715(2) 0.0257(12) Uani 1 1 d . . . . .
C33 C 0.1605(4) 0.5025(4) 0.9159(3) 0.0291(12) Uani 1 1 d . . . . .
H33 H 0.0936 0.4828 0.9030 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1243(5) 0.5686(4) 0.9785(3) 0.0337(13) Uani 1 1 d . . . . .
H34 H 0.0355 0.5922 1.0066 0.040 Uiso 1 1 calc R U . . .
C35 C 0.2185(5) 0.5998(4) 0.9993(3) 0.0329(13) Uani 1 1 d . . . . .
H35 H 0.1971 0.6419 1.0426 0.039 Uiso 1 1 calc R U . . .
C36 C 0.3441(5) 0.5678(4) 0.9553(3) 0.0330(13) Uani 1 1 d . . . . .
H36 H 0.4097 0.5896 0.9679 0.040 Uiso 1 1 calc R U . . .
C37 C 0.3759(4) 0.5040(4) 0.8928(3) 0.0285(12) Uani 1 1 d . . . . .
H37 H 0.4619 0.4868 0.8629 0.034 Uiso 1 1 calc R U . . .
O2 O 0.8089(5) 0.5488(5) 0.5433(3) 0.0930(16) Uani 1 1 d . . . . .
C38 C 0.8651(6) 0.4173(6) 0.5440(4) 0.096(3) Uani 1 1 d . . . . .
H38A H 0.8665 0.3903 0.5918 0.115 Uiso 1 1 calc R U . . .
H38B H 0.9595 0.3813 0.5161 0.115 Uiso 1 1 calc R U . . .
C39 C 0.7758(7) 0.3768(5) 0.5142(4) 0.077(2) Uani 1 1 d . . . . .
H39A H 0.7150 0.3537 0.5509 0.092 Uiso 1 1 calc R U . . .
H39B H 0.8309 0.3057 0.4808 0.092 Uiso 1 1 calc R U . . .
C40 C 0.6947(8) 0.4902(7) 0.4786(4) 0.095(3) Uani 1 1 d . . . . .
H40A H 0.7077 0.4700 0.4291 0.115 Uiso 1 1 calc R U . . .
H40B H 0.5964 0.5218 0.5002 0.115 Uiso 1 1 calc R U . . .
C41 C 0.7460(8) 0.5801(7) 0.4866(4) 0.093(3) Uani 1 1 d . . . . .
H41A H 0.8127 0.5801 0.4443 0.112 Uiso 1 1 calc R U . . .
H41B H 0.6705 0.6635 0.4949 0.112 Uiso 1 1 calc R U . . .
O3A O 0.8796(11) 0.0358(11) 0.4201(7) 0.137(5) Uiso 0.5 1 d D . P D 1
C42A C 0.7566(11) 0.0893(9) 0.4726(6) 0.055(3) Uiso 0.5 1 d D . P D 1
H42A H 0.7085 0.1792 0.4677 0.066 Uiso 0.5 1 calc R U P D 1
H42B H 0.7756 0.0744 0.5193 0.066 Uiso 0.5 1 calc R U P D 1
C43A C 0.6762(9) 0.0220(9) 0.4586(7) 0.044(3) Uiso 0.5 1 d D . P D 1
H43A H 0.6260 0.0611 0.4222 0.053 Uiso 0.5 1 calc R U P D 1
H43B H 0.6104 0.0200 0.5009 0.053 Uiso 0.5 1 calc R U P D 1
C44A C 0.7883(11) -0.1128(8) 0.4339(6) 0.045(3) Uiso 0.5 1 d D . P D 1
H44A H 0.8009 -0.1679 0.4731 0.054 Uiso 0.5 1 calc R U P D 1
H44B H 0.7637 -0.1490 0.3982 0.054 Uiso 0.5 1 calc R U P D 1
C45A C 0.9127(11) -0.0922(11) 0.4053(8) 0.089(5) Uiso 0.5 1 d D . P D 1
H45A H 0.9880 -0.1464 0.4270 0.107 Uiso 0.5 1 calc R U P D 1
H45B H 0.9414 -0.1110 0.3549 0.107 Uiso 0.5 1 calc R U P D 1
O3B O 0.8471(12) -0.1486(10) 0.4743(7) 0.148(5) Uiso 0.5 1 d D . P E 2
C42B C 0.9288(12) -0.0853(13) 0.4640(9) 0.108(5) Uiso 0.5 1 d D . P E 2
H42C H 0.9934 -0.1102 0.4187 0.130 Uiso 0.5 1 calc R U P E 2
H42D H 0.9813 -0.1022 0.5005 0.130 Uiso 0.5 1 calc R U P E 2
C43B C 0.837(2) 0.0449(15) 0.4666(15) 0.194(12) Uiso 0.5 1 d D . P E 2
H43C H 0.8827 0.0932 0.4386 0.233 Uiso 0.5 1 calc R U P E 2
H43D H 0.8019 0.0803 0.5145 0.233 Uiso 0.5 1 calc R U P E 2
C44B C 0.7168(12) 0.0413(10) 0.4338(7) 0.064(4) Uiso 0.5 1 d D . P E 2
H44C H 0.6292 0.1131 0.4506 0.077 Uiso 0.5 1 calc R U P E 2
H44D H 0.7406 0.0380 0.3828 0.077 Uiso 0.5 1 calc R U P E 2
C45B C 0.7124(13) -0.0784(13) 0.4612(8) 0.086(5) Uiso 0.5 1 d D . P E 2
H45C H 0.6414 -0.0625 0.5042 0.103 Uiso 0.5 1 calc R U P E 2
H45D H 0.6938 -0.1227 0.4267 0.103 Uiso 0.5 1 calc R U P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N5 1.732(4) . ?
Si1 N1 1.798(4) . ?
Si1 C17 1.860(5) . ?
Si1 C16 1.882(4) . ?
Si2 O1 1.710(3) . ?
Si2 N5 1.714(4) . ?
Si2 C19 1.874(5) . ?
Si2 C18 1.886(4) . ?
O1 C12 1.463(5) . ?
O1 Li1 2.044(9) . ?
N1 C1 1.472(5) . ?
N1 C8 1.475(5) . ?
N1 Li1 2.179(9) . ?
N2 C2 1.461(5) . ?
N2 C3 1.466(5) . ?
N2 C9 1.468(5) . ?
N2 Li1 2.169(8) . ?
N3 C4 1.464(5) . ?
N3 C10 1.478(5) . ?
N3 C5 1.492(6) . ?
N3 Li1 2.420(8) . ?
N4 C6 1.476(5) . ?
N4 C7 1.477(5) . ?
N4 C11 1.479(5) . ?
N4 Li1 2.226(10) . ?
N5 B1 1.662(6) . ?
Li1 C7 2.746(11) . ?
B1 C26 1.612(7) . ?
B1 C20 1.650(6) . ?
B1 C32 1.655(7) . ?
C1 C2 1.520(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.514(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.515(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.544(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.496(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14A 1.54(2) . ?
C13 C14B 1.60(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14A C15A 1.575(19) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C14B C15B 1.470(19) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 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 . ?
C20 C21 1.397(6) . ?
C20 C25 1.402(6) . ?
C21 C22 1.391(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.400(6) . ?
C26 C31 1.410(6) . ?
C27 C28 1.377(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.383(6) . ?
C32 C37 1.405(5) . ?
C33 C34 1.394(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
O2 C41 1.408(7) . ?
O2 C38 1.427(7) . ?
C38 C39 1.497(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.521(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.434(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O3A C42A 1.438(13) . ?
O3A C45A 1.443(12) . ?
C42A C43A 1.495(12) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A C44A 1.586(11) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.482(12) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
O3B C42B 1.377(12) . ?
O3B C45B 1.451(12) . ?
C42B C43B 1.456(15) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.623(15) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.518(12) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B H45C 0.9900 . ?
C45B H45D 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
N5 Si1 N1 111.81(18) . . ?
N5 Si1 C17 116.5(2) . . ?
N1 Si1 C17 103.78(19) . . ?
N5 Si1 C16 111.11(19) . . ?
N1 Si1 C16 106.85(18) . . ?
C17 Si1 C16 106.0(2) . . ?
O1 Si2 N5 106.90(17) . . ?
O1 Si2 C19 104.86(19) . . ?
N5 Si2 C19 116.9(2) . . ?
O1 Si2 C18 104.15(18) . . ?
N5 Si2 C18 115.1(2) . . ?
C19 Si2 C18 107.7(2) . . ?
C12 O1 Si2 116.3(3) . . ?
C12 O1 Li1 104.2(3) . . ?
Si2 O1 Li1 138.8(3) . . ?
C1 N1 C8 112.5(3) . . ?
C1 N1 Si1 110.9(3) . . ?
C8 N1 Si1 113.4(3) . . ?
C1 N1 Li1 103.8(3) . . ?
C8 N1 Li1 102.7(4) . . ?
Si1 N1 Li1 112.9(3) . . ?
C2 N2 C3 112.7(3) . . ?
C2 N2 C9 110.0(4) . . ?
C3 N2 C9 110.1(4) . . ?
C2 N2 Li1 104.3(3) . . ?
C3 N2 Li1 114.2(3) . . ?
C9 N2 Li1 105.0(3) . . ?
C4 N3 C10 109.3(4) . . ?
C4 N3 C5 110.2(3) . . ?
C10 N3 C5 108.7(4) . . ?
C4 N3 Li1 104.7(3) . . ?
C10 N3 Li1 124.9(3) . . ?
C5 N3 Li1 98.1(3) . . ?
C6 N4 C7 110.3(3) . . ?
C6 N4 C11 106.3(3) . . ?
C7 N4 C11 110.1(4) . . ?
C6 N4 Li1 109.9(3) . . ?
C7 N4 Li1 93.5(3) . . ?
C11 N4 Li1 125.8(4) . . ?
B1 N5 Si2 122.1(3) . . ?
B1 N5 Si1 120.2(3) . . ?
Si2 N5 Si1 117.3(2) . . ?
O1 Li1 N2 108.3(4) . . ?
O1 Li1 N1 94.1(3) . . ?
N2 Li1 N1 85.4(3) . . ?
O1 Li1 N4 130.1(4) . . ?
N2 Li1 N4 121.4(4) . . ?
N1 Li1 N4 86.0(3) . . ?
O1 Li1 N3 117.9(4) . . ?
N2 Li1 N3 77.3(2) . . ?
N1 Li1 N3 147.1(4) . . ?
N4 Li1 N3 79.6(3) . . ?
O1 Li1 C7 143.3(4) . . ?
N2 Li1 C7 96.7(3) . . ?
N1 Li1 C7 60.9(3) . . ?
N4 Li1 C7 32.48(18) . . ?
N3 Li1 C7 93.2(3) . . ?
C26 B1 C20 114.9(4) . . ?
C26 B1 C32 102.2(4) . . ?
C20 B1 C32 109.9(4) . . ?
C26 B1 N5 111.3(4) . . ?
C20 B1 N5 106.2(3) . . ?
C32 B1 N5 112.5(4) . . ?
N1 C1 C2 115.4(3) . . ?
N1 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
N2 C2 C1 112.5(3) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C4 111.2(3) . . ?
N2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 113.2(4) . . ?
N3 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
N3 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N3 C5 C6 112.4(4) . . ?
N3 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
N4 C6 C5 112.5(4) . . ?
N4 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 C8 111.7(4) . . ?
N4 C7 Li1 54.0(3) . . ?
C8 C7 Li1 79.2(3) . . ?
N4 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
Li1 C7 H7A 81.7 . . ?
N4 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
Li1 C7 H7B 163.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C7 114.8(4) . . ?
N1 C8 H8A 108.6 . . ?
C7 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C13 111.7(4) . . ?
O1 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
O1 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14A 123.4(9) . . ?
C12 C13 C14B 99.0(7) . . ?
C12 C13 H13A 106.5 . . ?
C14A C13 H13A 106.5 . . ?
C12 C13 H13B 106.5 . . ?
C14A C13 H13B 106.5 . . ?
H13A C13 H13B 106.5 . . ?
C12 C13 H13C 112.0 . . ?
C14B C13 H13C 112.0 . . ?
C12 C13 H13D 112.0 . . ?
C14B C13 H13D 112.0 . . ?
H13C C13 H13D 109.7 . . ?
C13 C14A C15A 107.5(10) . . ?
C13 C14A H14A 110.2 . . ?
C15A C14A H14A 110.2 . . ?
C13 C14A H14B 110.2 . . ?
C15A C14A H14B 110.2 . . ?
H14A C14A H14B 108.5 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C15B C14B C13 104.5(15) . . ?
C15B C14B H14C 110.8 . . ?
C13 C14B H14C 110.8 . . ?
C15B C14B H14D 110.8 . . ?
C13 C14B H14D 110.8 . . ?
H14C C14B H14D 108.9 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 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 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 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 . . ?
C21 C20 C25 115.0(4) . . ?
C21 C20 B1 121.2(4) . . ?
C25 C20 B1 123.5(4) . . ?
C22 C21 C20 123.8(5) . . ?
C22 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 122.3(5) . . ?
C24 C25 H25 118.8 . . ?
C20 C25 H25 118.8 . . ?
C27 C26 C31 113.8(4) . . ?
C27 C26 B1 124.6(4) . . ?
C31 C26 B1 121.4(4) . . ?
C28 C27 C26 123.6(4) . . ?
C28 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.1(4) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C29 C30 C31 119.2(5) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C26 123.8(4) . . ?
C30 C31 H31 118.1 . . ?
C26 C31 H31 118.1 . . ?
C33 C32 C37 113.6(4) . . ?
C33 C32 B1 125.3(4) . . ?
C37 C32 B1 120.8(4) . . ?
C32 C33 C34 124.5(4) . . ?
C32 C33 H33 117.8 . . ?
C34 C33 H33 117.8 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 117.8(5) . . ?
C36 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
C35 C36 C37 120.9(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C32 123.2(4) . . ?
C36 C37 H37 118.4 . . ?
C32 C37 H37 118.4 . . ?
C41 O2 C38 106.0(5) . . ?
O2 C38 C39 106.7(5) . . ?
O2 C38 H38A 110.4 . . ?
C39 C38 H38A 110.4 . . ?
O2 C38 H38B 110.4 . . ?
C39 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
C38 C39 C40 103.4(5) . . ?
C38 C39 H39A 111.1 . . ?
C40 C39 H39A 111.1 . . ?
C38 C39 H39B 111.1 . . ?
C40 C39 H39B 111.1 . . ?
H39A C39 H39B 109.0 . . ?
C41 C40 C39 105.9(6) . . ?
C41 C40 H40A 110.6 . . ?
C39 C40 H40A 110.6 . . ?
C41 C40 H40B 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
O2 C41 C40 107.9(6) . . ?
O2 C41 H41A 110.1 . . ?
C40 C41 H41A 110.1 . . ?
O2 C41 H41B 110.1 . . ?
C40 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
C42A O3A C45A 110.7(8) . . ?
O3A C42A C43A 102.3(8) . . ?
O3A C42A H42A 111.3 . . ?
C43A C42A H42A 111.3 . . ?
O3A C42A H42B 111.3 . . ?
C43A C42A H42B 111.3 . . ?
H42A C42A H42B 109.2 . . ?
C42A C43A C44A 103.7(7) . . ?
C42A C43A H43A 111.0 . . ?
C44A C43A H43A 111.0 . . ?
C42A C43A H43B 111.0 . . ?
C44A C43A H43B 111.0 . . ?
H43A C43A H43B 109.0 . . ?
C45A C44A C43A 103.2(7) . . ?
C45A C44A H44A 111.1 . . ?
C43A C44A H44A 111.1 . . ?
C45A C44A H44B 111.1 . . ?
C43A C44A H44B 111.1 . . ?
H44A C44A H44B 109.1 . . ?
O3A C45A C44A 107.2(8) . . ?
O3A C45A H45A 110.3 . . ?
C44A C45A H45A 110.3 . . ?
O3A C45A H45B 110.3 . . ?
C44A C45A H45B 110.3 . . ?
H45A C45A H45B 108.5 . . ?
C42B O3B C45B 114.1(9) . . ?
O3B C42B C43B 106.0(10) . . ?
O3B C42B H42C 110.5 . . ?
C43B C42B H42C 110.5 . . ?
O3B C42B H42D 110.5 . . ?
C43B C42B H42D 110.5 . . ?
H42C C42B H42D 108.7 . . ?
C42B C43B C44B 102.0(10) . . ?
C42B C43B H43C 111.4 . . ?
C44B C43B H43C 111.4 . . ?
C42B C43B H43D 111.4 . . ?
C44B C43B H43D 111.4 . . ?
H43C C43B H43D 109.2 . . ?
C45B C44B C43B 100.6(8) . . ?
C45B C44B H44C 111.6 . . ?
C43B C44B H44C 111.6 . . ?
C45B C44B H44D 111.6 . . ?
C43B C44B H44D 111.6 . . ?
H44C C44B H44D 109.4 . . ?
O3B C45B C44B 104.0(8) . . ?
O3B C45B H45C 111.0 . . ?
C44B C45B H45C 111.0 . . ?
O3B C45B H45D 111.0 . . ?
C44B C45B H45D 111.0 . . ?
H45C C45B H45D 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Si2 O1 C12 171.1(3) . . . . ?
C19 Si2 O1 C12 -64.1(3) . . . . ?
C18 Si2 O1 C12 48.9(4) . . . . ?
N5 Si2 O1 Li1 -20.0(5) . . . . ?
C19 Si2 O1 Li1 104.8(4) . . . . ?
C18 Si2 O1 Li1 -142.2(4) . . . . ?
N5 Si1 N1 C1 54.2(3) . . . . ?
C17 Si1 N1 C1 -72.2(3) . . . . ?
C16 Si1 N1 C1 176.0(3) . . . . ?
N5 Si1 N1 C8 -178.0(3) . . . . ?
C17 Si1 N1 C8 55.5(3) . . . . ?
C16 Si1 N1 C8 -56.3(3) . . . . ?
N5 Si1 N1 Li1 -61.8(3) . . . . ?
C17 Si1 N1 Li1 171.8(3) . . . . ?
C16 Si1 N1 Li1 60.0(3) . . . . ?
O1 Si2 N5 B1 158.8(3) . . . . ?
C19 Si2 N5 B1 41.8(4) . . . . ?
C18 Si2 N5 B1 -86.1(4) . . . . ?
O1 Si2 N5 Si1 -29.1(2) . . . . ?
C19 Si2 N5 Si1 -146.2(2) . . . . ?
C18 Si2 N5 Si1 86.0(3) . . . . ?
N1 Si1 N5 B1 -116.5(3) . . . . ?
C17 Si1 N5 B1 2.6(3) . . . . ?
C16 Si1 N5 B1 124.2(3) . . . . ?
N1 Si1 N5 Si2 71.3(2) . . . . ?
C17 Si1 N5 Si2 -169.58(19) . . . . ?
C16 Si1 N5 Si2 -48.0(3) . . . . ?
Si2 N5 B1 C26 117.2(4) . . . . ?
Si1 N5 B1 C26 -54.6(4) . . . . ?
Si2 N5 B1 C20 -117.1(4) . . . . ?
Si1 N5 B1 C20 71.1(4) . . . . ?
Si2 N5 B1 C32 3.2(5) . . . . ?
Si1 N5 B1 C32 -168.6(3) . . . . ?
C8 N1 C1 C2 78.6(5) . . . . ?
Si1 N1 C1 C2 -153.2(3) . . . . ?
Li1 N1 C1 C2 -31.6(5) . . . . ?
C3 N2 C2 C1 -163.3(4) . . . . ?
C9 N2 C2 C1 73.4(5) . . . . ?
Li1 N2 C2 C1 -38.9(5) . . . . ?
N1 C1 C2 N2 51.4(6) . . . . ?
C2 N2 C3 C4 154.5(4) . . . . ?
C9 N2 C3 C4 -82.2(4) . . . . ?
Li1 N2 C3 C4 35.7(5) . . . . ?
C10 N3 C4 C3 174.4(4) . . . . ?
C5 N3 C4 C3 -66.2(5) . . . . ?
Li1 N3 C4 C3 38.4(5) . . . . ?
N2 C3 C4 N3 -51.5(5) . . . . ?
C4 N3 C5 C6 160.9(4) . . . . ?
C10 N3 C5 C6 -79.3(4) . . . . ?
Li1 N3 C5 C6 51.9(4) . . . . ?
C7 N4 C6 C5 -73.4(5) . . . . ?
C11 N4 C6 C5 167.4(4) . . . . ?
Li1 N4 C6 C5 28.4(5) . . . . ?
N3 C5 C6 N4 -59.6(5) . . . . ?
C6 N4 C7 C8 170.1(4) . . . . ?
C11 N4 C7 C8 -72.9(5) . . . . ?
Li1 N4 C7 C8 57.4(4) . . . . ?
C6 N4 C7 Li1 112.7(4) . . . . ?
C11 N4 C7 Li1 -130.3(4) . . . . ?
C1 N1 C8 C7 -94.0(4) . . . . ?
Si1 N1 C8 C7 139.1(3) . . . . ?
Li1 N1 C8 C7 16.9(4) . . . . ?
N4 C7 C8 N1 -57.2(5) . . . . ?
Li1 C7 C8 N1 -13.3(3) . . . . ?
Si2 O1 C12 C13 -114.9(4) . . . . ?
Li1 O1 C12 C13 72.6(4) . . . . ?
O1 C12 C13 C14A -177.6(9) . . . . ?
O1 C12 C13 C14B 169.2(8) . . . . ?
C12 C13 C14A C15A -66.6(16) . . . . ?
C14B C13 C14A C15A -37(2) . . . . ?
C12 C13 C14B C15B -169.9(11) . . . . ?
C14A C13 C14B C15B 35(2) . . . . ?
C26 B1 C20 C21 -169.5(4) . . . . ?
C32 B1 C20 C21 -54.9(5) . . . . ?
N5 B1 C20 C21 67.0(6) . . . . ?
C26 B1 C20 C25 16.3(7) . . . . ?
C32 B1 C20 C25 130.9(4) . . . . ?
N5 B1 C20 C25 -107.2(5) . . . . ?
C25 C20 C21 C22 0.4(7) . . . . ?
B1 C20 C21 C22 -174.3(4) . . . . ?
C20 C21 C22 C23 1.5(7) . . . . ?
C21 C22 C23 C24 -2.2(7) . . . . ?
C22 C23 C24 C25 1.1(7) . . . . ?
C23 C24 C25 C20 0.8(7) . . . . ?
C21 C20 C25 C24 -1.5(6) . . . . ?
B1 C20 C25 C24 173.0(4) . . . . ?
C20 B1 C26 C27 -140.9(4) . . . . ?
C32 B1 C26 C27 100.0(5) . . . . ?
N5 B1 C26 C27 -20.2(6) . . . . ?
C20 B1 C26 C31 44.9(6) . . . . ?
C32 B1 C26 C31 -74.1(5) . . . . ?
N5 B1 C26 C31 165.6(4) . . . . ?
C31 C26 C27 C28 -4.3(7) . . . . ?
B1 C26 C27 C28 -178.8(5) . . . . ?
C26 C27 C28 C29 2.1(8) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C28 C29 C30 C31 -0.6(7) . . . . ?
C29 C30 C31 C26 -2.0(7) . . . . ?
C27 C26 C31 C30 4.3(7) . . . . ?
B1 C26 C31 C30 179.0(4) . . . . ?
C26 B1 C32 C33 117.1(4) . . . . ?
C20 B1 C32 C33 -5.4(6) . . . . ?
N5 B1 C32 C33 -123.4(4) . . . . ?
C26 B1 C32 C37 -55.6(5) . . . . ?
C20 B1 C32 C37 -178.1(4) . . . . ?
N5 B1 C32 C37 63.9(5) . . . . ?
C37 C32 C33 C34 -4.0(6) . . . . ?
B1 C32 C33 C34 -177.1(4) . . . . ?
C32 C33 C34 C35 0.2(7) . . . . ?
C33 C34 C35 C36 2.6(6) . . . . ?
C34 C35 C36 C37 -1.4(6) . . . . ?
C35 C36 C37 C32 -2.8(7) . . . . ?
C33 C32 C37 C36 5.2(6) . . . . ?
B1 C32 C37 C36 178.7(4) . . . . ?
C41 O2 C38 C39 -30.0(8) . . . . ?
O2 C38 C39 C40 16.1(8) . . . . ?
C38 C39 C40 C41 3.1(8) . . . . ?
C38 O2 C41 C40 32.6(8) . . . . ?
C39 C40 C41 O2 -21.7(9) . . . . ?
C45A O3A C42A C43A -33.1(15) . . . . ?
O3A C42A C43A C44A 35.2(13) . . . . ?
C42A C43A C44A C45A -26.0(13) . . . . ?
C42A O3A C45A C44A 16.5(17) . . . . ?
C43A C44A C45A O3A 6.6(15) . . . . ?
C45B O3B C42B C43B 20(2) . . . . ?
O3B C42B C43B C44B -33(2) . . . . ?
C42B C43B C44B C45B 35(2) . . . . ?
C42B O3B C45B C44B 5(2) . . . . ?
C43B C44B C45B O3B -24.0(18) . . . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.074

_shelxl_version_number           2013-4


#==END



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane and thf'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1544769'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-05-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_3                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was extremely sensitive and decomposed
;
_vrf_PLAT020_3                   
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.218 Report
RESPONSE: The crystal was extremely sensitive and decomposed
;
_vrf_PLAT201_3                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          8 Report
RESPONSE: The disordered non hydrogen atoms were refined with isotropic displacement parameters, because attempted refinement with anisotropic displacement parameters did not give physically meaningful values.
;
# Added during the CSD deposition process: Wednesday 19 April 2017 08:58 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H80 K2 N10 Si4'
_chemical_formula_sum            'C30 H80 K2 N10 Si4'
_chemical_formula_weight         771.60

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'
K K 0.2009 0.2494 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.338(6)
_cell_length_b                   16.547(11)
_cell_length_c                   14.617(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.829(15)
_cell_angle_gamma                90
_cell_volume                     2258(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    503
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      16.92
_exptl_crystal_description       block
_exptl_crystal_colour            colorless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.348
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2907
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'sadabs Bruker'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12450
_diffrn_reflns_av_unetI/netI     0.2441
_diffrn_reflns_av_R_equivalents  0.2175
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.859
_diffrn_reflns_theta_max         25.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             3985
_reflns_number_gt                1736
_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.
 
 _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       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?

_computing_publication_material  ?

_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)+(0.0546P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3985
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1809
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_restrained_S_all      0.887
_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_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 0.48140(12) -0.00690(8) 0.64731(8) 0.0268(4) Uani 1 1 d . . . . .
Si1 Si 0.47046(16) -0.18618(11) 0.46455(12) 0.0291(5) Uani 1 1 d . . . . .
H1 H 0.462(4) -0.205(3) 0.364(3) 0.035 Uiso 1 1 d . U . . .
Si2 Si 0.75811(16) -0.10523(11) 0.51587(12) 0.0293(5) Uani 1 1 d . . . . .
H2 H 0.790(5) -0.042(3) 0.586(3) 0.035 Uiso 1 1 d . U . . .
N1 N 0.5862(5) -0.1426(3) 0.7496(3) 0.0421(14) Uani 1 1 d . . . . .
H1A H 0.5950 -0.1193 0.6958 0.051 Uiso 0.629(9) 1 calc R U P A 1
H1B H 0.5451 -0.1292 0.6972 0.051 Uiso 0.371(9) 1 calc R U P A 2
N2 N 0.7074(4) 0.0227(3) 0.7918(3) 0.0330(13) Uani 1 1 d . . . . .
N3 N 0.3923(4) 0.0719(3) 0.8237(3) 0.0286(12) Uani 1 1 d . . . . .
N4 N 0.2754(5) -0.0980(3) 0.7827(4) 0.0408(15) Uani 1 1 d . . . . .
N5 N 0.5832(4) -0.1145(3) 0.4962(3) 0.0303(13) Uani 1 1 d . . . . .
C1A C 0.6823(11) -0.1333(6) 0.8196(8) 0.038(3) Uiso 0.629(9) 1 d . . P A 1
H1C H 0.7415 -0.1827 0.8254 0.046 Uiso 0.629(9) 1 calc R U P A 1
H1D H 0.6305 -0.1258 0.8776 0.046 Uiso 0.629(9) 1 calc R U P A 1
C2A C 0.7783(10) -0.0613(7) 0.8034(8) 0.031(3) Uiso 0.629(9) 1 d . . P A 1
H2A H 0.8342 -0.0723 0.7478 0.037 Uiso 0.629(9) 1 calc R U P A 1
H2B H 0.8473 -0.0579 0.8553 0.037 Uiso 0.629(9) 1 calc R U P A 1
C3A C 0.6459(11) 0.0440(8) 0.8756(8) 0.042(3) Uiso 0.629(9) 1 d . . P A 1
H3A H 0.7210 0.0659 0.9172 0.050 Uiso 0.629(9) 1 calc R U P A 1
H3B H 0.6051 -0.0047 0.9045 0.050 Uiso 0.629(9) 1 calc R U P A 1
C4A C 0.5249(10) 0.1089(7) 0.8616(8) 0.040(3) Uiso 0.629(9) 1 d . . P A 1
H4A H 0.5039 0.1347 0.9211 0.048 Uiso 0.629(9) 1 calc R U P A 1
H4B H 0.5585 0.1514 0.8194 0.048 Uiso 0.629(9) 1 calc R U P A 1
C5A C 0.3167(11) 0.0225(6) 0.8886(7) 0.027(3) Uiso 0.629(9) 1 d . . P A 1
H5A H 0.2692 0.0584 0.9330 0.032 Uiso 0.629(9) 1 calc R U P A 1
H5B H 0.3872 -0.0108 0.9229 0.032 Uiso 0.629(9) 1 calc R U P A 1
C6A C 0.2058(10) -0.0325(6) 0.8465(7) 0.028(3) Uiso 0.629(9) 1 d . . P A 1
H6A H 0.1365 0.0000 0.8103 0.033 Uiso 0.629(9) 1 calc R U P A 1
H6B H 0.1527 -0.0600 0.8957 0.033 Uiso 0.629(9) 1 calc R U P A 1
C7A C 0.3472(9) -0.1565(6) 0.8328(7) 0.028(3) Uiso 0.629(9) 1 d . . P A 1
H7A H 0.2777 -0.1966 0.8557 0.034 Uiso 0.629(9) 1 calc R U P A 1
H7B H 0.3953 -0.1311 0.8863 0.034 Uiso 0.629(9) 1 calc R U P A 1
C8A C 0.4581(11) -0.1990(6) 0.7746(8) 0.034(3) Uiso 0.629(9) 1 d . . P A 1
H8A H 0.4114 -0.2186 0.7176 0.041 Uiso 0.629(9) 1 calc R U P A 1
H8B H 0.4954 -0.2467 0.8083 0.041 Uiso 0.629(9) 1 calc R U P A 1
C1B C 0.7544(17) -0.1166(11) 0.7810(12) 0.034(5) Uiso 0.371(9) 1 d . . P A 2
H1E H 0.8010 -0.1625 0.8131 0.041 Uiso 0.371(9) 1 calc R U P A 2
H1F H 0.8107 -0.1041 0.7259 0.041 Uiso 0.371(9) 1 calc R U P A 2
C2B C 0.7523(17) -0.0403(11) 0.8463(13) 0.031(5) Uiso 0.371(9) 1 d . . P A 2
H2C H 0.6853 -0.0489 0.8973 0.037 Uiso 0.371(9) 1 calc R U P A 2
H2D H 0.8490 -0.0296 0.8721 0.037 Uiso 0.371(9) 1 calc R U P A 2
C3B C 0.6481(16) 0.0903(11) 0.8606(12) 0.029(5) Uiso 0.371(9) 1 d . . P A 2
H3C H 0.7162 0.0956 0.9129 0.034 Uiso 0.371(9) 1 calc R U P A 2
H3D H 0.6451 0.1428 0.8284 0.034 Uiso 0.371(9) 1 calc R U P A 2
C4B C 0.5112(15) 0.0736(11) 0.8947(12) 0.028(4) Uiso 0.371(9) 1 d . . P A 2
H4C H 0.4879 0.1149 0.9412 0.033 Uiso 0.371(9) 1 calc R U P A 2
H4D H 0.5142 0.0206 0.9260 0.033 Uiso 0.371(9) 1 calc R U P A 2
C5B C 0.262(2) 0.0227(11) 0.8573(15) 0.039(5) Uiso 0.371(9) 1 d . . P A 2
H5C H 0.2327 0.0440 0.9175 0.046 Uiso 0.371(9) 1 calc R U P A 2
H5D H 0.1808 0.0311 0.8139 0.046 Uiso 0.371(9) 1 calc R U P A 2
C6B C 0.289(2) -0.0657(11) 0.8662(13) 0.044(6) Uiso 0.371(9) 1 d . . P A 2
H6C H 0.3860 -0.0755 0.8913 0.053 Uiso 0.371(9) 1 calc R U P A 2
H6D H 0.2183 -0.0903 0.9079 0.053 Uiso 0.371(9) 1 calc R U P A 2
C7B C 0.3642(18) -0.1880(11) 0.7889(14) 0.037(5) Uiso 0.371(9) 1 d . . P A 2
H7C H 0.3176 -0.2217 0.8358 0.045 Uiso 0.371(9) 1 calc R U P A 2
H7D H 0.3519 -0.2160 0.7295 0.045 Uiso 0.371(9) 1 calc R U P A 2
C8B C 0.5260(17) -0.1843(10) 0.8119(13) 0.033(5) Uiso 0.371(9) 1 d . . P A 2
H8C H 0.5419 -0.1588 0.8724 0.039 Uiso 0.371(9) 1 calc R U P A 2
H8D H 0.5668 -0.2395 0.8138 0.039 Uiso 0.371(9) 1 calc R U P A 2
C9 C 0.8152(6) 0.0747(4) 0.7529(4) 0.052(2) Uani 1 1 d . . . . .
H9A H 0.7715 0.1264 0.7352 0.078 Uiso 1 1 calc R U . . .
H9B H 0.8554 0.0487 0.6988 0.078 Uiso 1 1 calc R U . . .
H9C H 0.8916 0.0843 0.7983 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3182(7) 0.1462(4) 0.7999(5) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.2309 0.1335 0.7648 0.095 Uiso 1 1 calc R U . . .
H10B H 0.3808 0.1802 0.7628 0.095 Uiso 1 1 calc R U . . .
H10C H 0.2930 0.1752 0.8558 0.095 Uiso 1 1 calc R U . . .
C11 C 0.1449(5) -0.1295(4) 0.7392(4) 0.0380(17) Uani 1 1 d . . . . .
H11A H 0.0830 -0.1527 0.7859 0.057 Uiso 1 1 calc R U . . .
H11B H 0.1701 -0.1714 0.6949 0.057 Uiso 1 1 calc R U . . .
H11C H 0.0943 -0.0854 0.7077 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2820(5) -0.1596(4) 0.4918(4) 0.0407(18) Uani 1 1 d . . . . .
H12A H 0.2716 -0.1561 0.5583 0.061 Uiso 1 1 calc R U . . .
H12B H 0.2175 -0.2013 0.4674 0.061 Uiso 1 1 calc R U . . .
H12C H 0.2577 -0.1074 0.4640 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5011(6) -0.2890(4) 0.5124(4) 0.0416(18) Uani 1 1 d . . . . .
H13A H 0.5952 -0.3087 0.4938 0.062 Uiso 1 1 calc R U . . .
H13B H 0.4265 -0.3257 0.4894 0.062 Uiso 1 1 calc R U . . .
H13C H 0.4976 -0.2868 0.5793 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8547(6) -0.1982(4) 0.5597(4) 0.0418(18) Uani 1 1 d . . . . .
H14A H 0.8060 -0.2188 0.6139 0.063 Uiso 1 1 calc R U . . .
H14B H 0.9537 -0.1841 0.5761 0.063 Uiso 1 1 calc R U . . .
H14C H 0.8544 -0.2397 0.5120 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8669(6) -0.0688(4) 0.4178(4) 0.0445(19) Uani 1 1 d . . . . .
H15A H 0.8731 -0.1115 0.3716 0.067 Uiso 1 1 calc R U . . .
H15B H 0.9634 -0.0547 0.4397 0.067 Uiso 1 1 calc R U . . .
H15C H 0.8213 -0.0210 0.3906 0.067 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
K1 N1 2.862(5) . ?
K1 N5 2.960(5) 3_656 ?
K1 N5 3.002(5) . ?
K1 N2 3.005(5) . ?
K1 N3 3.017(5) . ?
K1 N4 3.162(5) . ?
K1 Si1 3.620(3) 3_656 ?
K1 Si2 3.628(2) . ?
K1 Si2 3.739(2) 3_656 ?
K1 H2 3.09(4) . ?
Si1 N5 1.648(5) . ?
Si1 C13 1.860(6) . ?
Si1 C12 1.863(5) . ?
Si1 H1 1.50(5) . ?
Si2 N5 1.662(4) . ?
Si2 C15 1.869(6) . ?
Si2 C14 1.890(6) . ?
Si2 H2 1.48(5) . ?
N1 C8B 1.280(16) . ?
N1 C1A 1.361(10) . ?
N1 C8A 1.565(11) . ?
N1 C1B 1.686(17) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C2B 1.374(17) . ?
N2 C3A 1.404(11) . ?
N2 C9 1.448(7) . ?
N2 C2A 1.548(11) . ?
N2 C3B 1.607(17) . ?
N3 C5A 1.444(10) . ?
N3 C10 1.451(8) . ?
N3 C4A 1.481(10) . ?
N3 C4B 1.509(15) . ?
N3 C5B 1.552(18) . ?
N4 C6B 1.336(18) . ?
N4 C7A 1.381(10) . ?
N4 C11 1.462(6) . ?
N4 C6A 1.576(11) . ?
N4 C7B 1.706(19) . ?
C1A C2A 1.511(14) . ?
C1A H1C 0.9900 . ?
C1A H1D 0.9900 . ?
C2A H2A 0.9900 . ?
C2A H2B 0.9900 . ?
C3A C4A 1.569(16) . ?
C3A H3A 0.9900 . ?
C3A H3B 0.9900 . ?
C4A H4A 0.9900 . ?
C4A H4B 0.9900 . ?
C5A C6A 1.504(14) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.522(13) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C1B C2B 1.58(3) . ?
C1B H1E 0.9900 . ?
C1B H1F 0.9900 . ?
C2B H2C 0.9900 . ?
C2B H2D 0.9900 . ?
C3B C4B 1.41(2) . ?
C3B H3C 0.9900 . ?
C3B H3D 0.9900 . ?
C4B H4C 0.9900 . ?
C4B H4D 0.9900 . ?
C5B C6B 1.49(3) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.54(2) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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 K1 N5 165.26(14) . 3_656 ?
N1 K1 N5 79.02(15) . . ?
N5 K1 N5 86.81(14) 3_656 . ?
N1 K1 N2 61.92(14) . . ?
N5 K1 N2 121.43(14) 3_656 . ?
N5 K1 N2 112.79(13) . . ?
N1 K1 N3 89.37(15) . . ?
N5 K1 N3 104.87(14) 3_656 . ?
N5 K1 N3 168.30(13) . . ?
N2 K1 N3 61.84(13) . . ?
N1 K1 N4 60.36(14) . . ?
N5 K1 N4 130.36(13) 3_656 . ?
N5 K1 N4 112.31(14) . . ?
N2 K1 N4 93.73(14) . . ?
N5 K1 Si1 98.53(11) . 3_656 ?
N2 K1 Si1 94.77(11) . 3_656 ?
N3 K1 Si1 92.42(11) . 3_656 ?
N1 K1 Si2 71.58(11) . . ?
N5 K1 Si2 93.92(10) 3_656 . ?
N5 K1 Si2 26.97(8) . . ?
N2 K1 Si2 86.97(11) . . ?
N4 K1 Si2 124.19(12) . . ?
Si1 K1 Si2 93.59(6) 3_656 . ?
N1 K1 Si2 156.83(11) . 3_656 ?
N5 K1 Si2 91.02(10) . 3_656 ?
N3 K1 Si2 99.27(10) . 3_656 ?
N4 K1 Si2 105.80(11) . 3_656 ?
Si2 K1 Si2 107.99(6) . 3_656 ?
N1 K1 K1 121.93(12) . 3_656 ?
N5 K1 K1 43.78(10) 3_656 3_656 ?
N5 K1 K1 43.03(9) . 3_656 ?
N2 K1 K1 128.67(11) . 3_656 ?
N3 K1 K1 148.65(11) . 3_656 ?
N4 K1 K1 134.88(10) . 3_656 ?
Si1 K1 K1 59.48(4) 3_656 3_656 ?
Si2 K1 K1 55.18(4) . 3_656 ?
Si2 K1 K1 52.80(4) 3_656 3_656 ?
N5 K1 H2 95.9(9) 3_656 . ?
N2 K1 H2 65.6(9) . . ?
N3 K1 H2 127.0(9) . . ?
N4 K1 H2 132.1(9) . . ?
Si1 K1 H2 85.0(9) 3_656 . ?
Si2 K1 H2 117.4(9) 3_656 . ?
N5 Si1 C13 117.3(2) . . ?
N5 Si1 C12 111.8(3) . . ?
C13 Si1 C12 106.0(3) . . ?
C13 Si1 K1 163.28(19) . 3_656 ?
C12 Si1 K1 90.7(2) . 3_656 ?
N5 Si1 H1 116.9(18) . . ?
C13 Si1 H1 100.3(19) . . ?
C12 Si1 H1 102.8(16) . . ?
N5 Si2 C15 116.2(2) . . ?
N5 Si2 C14 116.5(3) . . ?
C15 Si2 C14 105.1(3) . . ?
C15 Si2 K1 131.4(2) . . ?
C14 Si2 K1 121.7(2) . . ?
N5 Si2 H2 111.7(17) . . ?
C15 Si2 H2 101.2(19) . . ?
C14 Si2 H2 104.4(18) . . ?
K1 Si2 H2 101.6(18) 3_656 . ?
C1A N1 C8A 112.9(7) . . ?
C8B N1 C1B 111.1(11) . . ?
C1A N1 K1 121.4(5) . . ?
C8A N1 K1 109.5(5) . . ?
C1B N1 K1 104.6(7) . . ?
C1A N1 H1A 123.5 . . ?
C8A N1 H1A 123.5 . . ?
C8B N1 H1B 124.4 . . ?
C1B N1 H1B 124.4 . . ?
C2B N2 C9 118.1(8) . . ?
C3A N2 C9 119.3(7) . . ?
C3A N2 C2A 108.1(7) . . ?
C9 N2 C2A 106.2(5) . . ?
C2B N2 C3B 105.7(11) . . ?
C9 N2 C3B 94.6(7) . . ?
C2B N2 K1 119.3(8) . . ?
C3A N2 K1 111.2(5) . . ?
C9 N2 K1 107.8(3) . . ?
C2A N2 K1 103.0(5) . . ?
C3B N2 K1 108.0(6) . . ?
C5A N3 C10 113.7(6) . . ?
C5A N3 C4A 113.7(7) . . ?
C10 N3 C4A 97.6(6) . . ?
C10 N3 C4B 119.5(8) . . ?
C10 N3 C5B 98.5(8) . . ?
C4B N3 C5B 111.5(11) . . ?
C5A N3 K1 117.4(5) . . ?
C10 N3 K1 107.3(4) . . ?
C4A N3 K1 105.0(5) . . ?
C4B N3 K1 112.8(6) . . ?
C5B N3 K1 105.7(8) . . ?
C6B N4 C11 127.2(9) . . ?
C7A N4 C11 112.1(6) . . ?
C7A N4 C6A 111.7(7) . . ?
C11 N4 C6A 98.8(5) . . ?
C6B N4 C7B 105.2(10) . . ?
C11 N4 C7B 96.5(7) . . ?
C6B N4 K1 109.4(8) . . ?
C7A N4 K1 111.8(5) . . ?
C11 N4 K1 114.1(4) . . ?
C6A N4 K1 107.6(4) . . ?
C7B N4 K1 98.6(7) . . ?
Si1 N5 K1 99.6(2) . 3_656 ?
Si2 N5 K1 104.5(2) . 3_656 ?
Si1 N5 K1 115.2(2) . . ?
Si2 N5 K1 98.0(2) . . ?
K1 N5 K1 93.19(14) 3_656 . ?
N1 C1A C2A 110.9(9) . . ?
N1 C1A H1C 109.5 . . ?
C2A C1A H1C 109.5 . . ?
N1 C1A H1D 109.5 . . ?
C2A C1A H1D 109.5 . . ?
H1C C1A H1D 108.0 . . ?
C1A C2A N2 118.1(8) . . ?
C1A C2A H2A 107.8 . . ?
N2 C2A H2A 107.8 . . ?
C1A C2A H2B 107.8 . . ?
N2 C2A H2B 107.8 . . ?
H2A C2A H2B 107.1 . . ?
N2 C3A C4A 111.2(9) . . ?
N2 C3A H3A 109.4 . . ?
C4A C3A H3A 109.4 . . ?
N2 C3A H3B 109.4 . . ?
C4A C3A H3B 109.4 . . ?
H3A C3A H3B 108.0 . . ?
N3 C4A C3A 111.2(9) . . ?
N3 C4A H4A 109.4 . . ?
C3A C4A H4A 109.4 . . ?
N3 C4A H4B 109.4 . . ?
C3A C4A H4B 109.4 . . ?
H4A C4A H4B 108.0 . . ?
N3 C5A C6A 114.5(8) . . ?
N3 C5A H5A 108.6 . . ?
C6A C5A H5A 108.6 . . ?
N3 C5A H5B 108.6 . . ?
C6A C5A H5B 108.6 . . ?
H5A C5A H5B 107.6 . . ?
C5A C6A N4 111.8(7) . . ?
C5A C6A H6A 109.3 . . ?
N4 C6A H6A 109.3 . . ?
C5A C6A H6B 109.3 . . ?
N4 C6A H6B 109.3 . . ?
H6A C6A H6B 107.9 . . ?
N4 C7A C8A 110.9(9) . . ?
N4 C7A H7A 109.5 . . ?
C8A C7A H7A 109.5 . . ?
N4 C7A H7B 109.5 . . ?
C8A C7A H7B 109.5 . . ?
H7A C7A H7B 108.0 . . ?
C7A C8A N1 112.5(8) . . ?
C7A C8A H8A 109.1 . . ?
N1 C8A H8A 109.1 . . ?
C7A C8A H8B 109.1 . . ?
N1 C8A H8B 109.1 . . ?
H8A C8A H8B 107.8 . . ?
C2B C1B N1 110.4(12) . . ?
C2B C1B H1E 109.6 . . ?
N1 C1B H1E 109.6 . . ?
C2B C1B H1F 109.6 . . ?
N1 C1B H1F 109.6 . . ?
H1E C1B H1F 108.1 . . ?
N2 C2B C1B 105.2(14) . . ?
N2 C2B H2C 110.7 . . ?
C1B C2B H2C 110.7 . . ?
N2 C2B H2D 110.7 . . ?
C1B C2B H2D 110.7 . . ?
H2C C2B H2D 108.8 . . ?
C4B C3B N2 114.1(13) . . ?
C4B C3B H3C 108.7 . . ?
N2 C3B H3C 108.7 . . ?
C4B C3B H3D 108.7 . . ?
N2 C3B H3D 108.7 . . ?
H3C C3B H3D 107.6 . . ?
C3B C4B N3 115.0(14) . . ?
C3B C4B H4C 108.5 . . ?
N3 C4B H4C 108.5 . . ?
C3B C4B H4D 108.5 . . ?
N3 C4B H4D 108.5 . . ?
H4C C4B H4D 107.5 . . ?
C6B C5B N3 114.3(14) . . ?
C6B C5B H5C 108.7 . . ?
N3 C5B H5C 108.7 . . ?
C6B C5B H5D 108.7 . . ?
N3 C5B H5D 108.7 . . ?
H5C C5B H5D 107.6 . . ?
N4 C6B C5B 107.5(16) . . ?
N4 C6B H6C 110.2 . . ?
C5B C6B H6C 110.2 . . ?
N4 C6B H6D 110.2 . . ?
C5B C6B H6D 110.2 . . ?
H6C C6B H6D 108.5 . . ?
C8B C7B N4 116.8(13) . . ?
C8B C7B H7C 108.1 . . ?
N4 C7B H7C 108.1 . . ?
C8B C7B H7D 108.1 . . ?
N4 C7B H7D 108.1 . . ?
H7C C7B H7D 107.3 . . ?
N1 C8B C7B 107.8(14) . . ?
N1 C8B H8C 110.2 . . ?
C7B C8B H8C 110.2 . . ?
N1 C8B H8D 110.2 . . ?
C7B C8B H8D 110.2 . . ?
H8C C8B H8D 108.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 Si1 N5 Si2 39.3(6) . . . . ?
C12 Si1 N5 Si2 162.1(4) . . . . ?
K1 Si1 N5 Si2 -124.0(5) 3_656 . . . ?
C13 Si1 N5 K1 163.3(2) . . . 3_656 ?
C12 Si1 N5 K1 -73.9(3) . . . 3_656 ?
C13 Si1 N5 K1 -98.5(3) . . . . ?
C12 Si1 N5 K1 24.3(3) . . . . ?
K1 Si1 N5 K1 98.2(2) 3_656 . . . ?
C15 Si2 N5 Si1 94.1(5) . . . . ?
C14 Si2 N5 Si1 -30.6(6) . . . . ?
K1 Si2 N5 Si1 -142.2(5) . . . . ?
K1 Si2 N5 Si1 122.4(5) 3_656 . . . ?
C15 Si2 N5 K1 -28.3(3) . . . 3_656 ?
C14 Si2 N5 K1 -153.0(3) . . . 3_656 ?
K1 Si2 N5 K1 95.4(2) . . . 3_656 ?
C15 Si2 N5 K1 -123.7(3) . . . . ?
C14 Si2 N5 K1 111.5(3) . . . . ?
K1 Si2 N5 K1 -95.4(2) 3_656 . . . ?
C8B N1 C1A C2A -161.3(12) . . . . ?
C8A N1 C1A C2A -163.5(9) . . . . ?
C1B N1 C1A C2A 36.6(12) . . . . ?
K1 N1 C1A C2A -30.4(12) . . . . ?
N1 C1A C2A N2 58.9(14) . . . . ?
C2B N2 C2A C1A 76.4(18) . . . . ?
C3A N2 C2A C1A 66.4(12) . . . . ?
C9 N2 C2A C1A -164.5(9) . . . . ?
C3B N2 C2A C1A 81.4(14) . . . . ?
K1 N2 C2A C1A -51.4(11) . . . . ?
C2B N2 C3A C4A -163.0(12) . . . . ?
C9 N2 C3A C4A 80.7(10) . . . . ?
C2A N2 C3A C4A -158.0(9) . . . . ?
C3B N2 C3A C4A 43.6(14) . . . . ?
K1 N2 C3A C4A -45.6(11) . . . . ?
C5A N3 C4A C3A 72.3(11) . . . . ?
C10 N3 C4A C3A -167.6(9) . . . . ?
C4B N3 C4A C3A 52.3(15) . . . . ?
C5B N3 C4A C3A 80.0(15) . . . . ?
K1 N3 C4A C3A -57.4(10) . . . . ?
N2 C3A C4A N3 76.0(13) . . . . ?
C10 N3 C5A C6A 84.9(9) . . . . ?
C4A N3 C5A C6A -164.6(8) . . . . ?
C4B N3 C5A C6A -154.8(10) . . . . ?
C5B N3 C5A C6A 27.0(17) . . . . ?
K1 N3 C5A C6A -41.5(10) . . . . ?
N3 C5A C6A N4 64.6(11) . . . . ?
C6B N4 C6A C5A 49.1(14) . . . . ?
C7A N4 C6A C5A 72.8(10) . . . . ?
C11 N4 C6A C5A -169.1(8) . . . . ?
C7B N4 C6A C5A 79.1(14) . . . . ?
K1 N4 C6A C5A -50.2(9) . . . . ?
C6B N4 C7A C8A -143.3(12) . . . . ?
C11 N4 C7A C8A 91.8(9) . . . . ?
C6A N4 C7A C8A -158.3(8) . . . . ?
C7B N4 C7A C8A 29.9(13) . . . . ?
K1 N4 C7A C8A -37.7(10) . . . . ?
N4 C7A C8A N1 68.8(12) . . . . ?
C8B N1 C8A C7A 74.3(16) . . . . ?
C1A N1 C8A C7A 78.1(10) . . . . ?
C1B N1 C8A C7A 96.4(14) . . . . ?
K1 N1 C8A C7A -60.5(9) . . . . ?
C8B N1 C1B C2B -81.2(16) . . . . ?
C1A N1 C1B C2B -62.3(15) . . . . ?
C8A N1 C1B C2B -94.1(17) . . . . ?
K1 N1 C1B C2B 63.4(14) . . . . ?
C3A N2 C2B C1B 145.9(14) . . . . ?
C9 N2 C2B C1B -96.7(12) . . . . ?
C2A N2 C2B C1B -24.4(13) . . . . ?
C3B N2 C2B C1B 159.2(12) . . . . ?
K1 N2 C2B C1B 37.5(16) . . . . ?
N1 C1B C2B N2 -68.5(17) . . . . ?
C2B N2 C3B C4B -77.3(17) . . . . ?
C3A N2 C3B C4B -50.1(16) . . . . ?
C9 N2 C3B C4B 161.8(15) . . . . ?
C2A N2 C3B C4B -79.8(17) . . . . ?
K1 N2 C3B C4B 51.4(16) . . . . ?
N2 C3B C4B N3 -64(2) . . . . ?
C5A N3 C4B C3B 157.3(16) . . . . ?
C10 N3 C4B C3B -88.0(16) . . . . ?
C4A N3 C4B C3B -41.0(15) . . . . ?
C5B N3 C4B C3B 158.1(15) . . . . ?
K1 N3 C4B C3B 39.4(18) . . . . ?
C5A N3 C5B C6B -66(2) . . . . ?
C10 N3 C5B C6B 165.2(16) . . . . ?
C4A N3 C5B C6B -83(2) . . . . ?
C4B N3 C5B C6B -68.3(19) . . . . ?
K1 N3 C5B C6B 54.5(18) . . . . ?
C7A N4 C6B C5B 163.2(15) . . . . ?
C11 N4 C6B C5B -89.4(15) . . . . ?
C6A N4 C6B C5B -39.4(11) . . . . ?
C7B N4 C6B C5B 159.8(13) . . . . ?
K1 N4 C6B C5B 54.7(15) . . . . ?
N3 C5B C6B N4 -81(2) . . . . ?
C6B N4 C7B C8B -61.6(19) . . . . ?
C7A N4 C7B C8B -68.4(18) . . . . ?
C11 N4 C7B C8B 166.9(15) . . . . ?
C6A N4 C7B C8B -80.5(19) . . . . ?
K1 N4 C7B C8B 51.3(16) . . . . ?
C1A N1 C8B C7B 156.2(15) . . . . ?
C8A N1 C8B C7B -27.4(13) . . . . ?
C1B N1 C8B C7B 166.6(14) . . . . ?
K1 N1 C8B C7B 34(2) . . . . ?
N4 C7B C8B N1 -60(2) . . . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive'
