#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:27:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179791 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/87/7008735.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008735
loop_
_publ_author_name
'Gehrhus, Barbara'
'Hitchcock, Peter B.'
'Parruci, Massimo'
_publ_section_title
;
 Reaction of the stable silylene Si[(NCH2But)2C6H4-1,2] with lithium
 amides.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2720
_journal_page_last               2725
_journal_paper_doi               10.1039/b506610g
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H64 Li N3 O3 Si'
_chemical_formula_sum            'C34 H64 Li N3 O3 Si'
_chemical_formula_weight         597.91
_chemical_name_common            jun3300
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-07-03T19:05:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.811(1)
_cell_angle_beta                 90.650(1)
_cell_angle_gamma                92.189(1)
_cell_formula_units_Z            4
_cell_length_a                   10.5648(2)
_cell_length_b                   18.4630(4)
_cell_length_c                   20.1835(3)
_cell_measurement_reflns_used    23192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     3722.78(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42756
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         13009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0817P)²+2.7712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                10237
_reflns_number_total             13009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506610g.txt
_cod_data_source_block           (5)-jun3300
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Li Li 0.3929(4) 0.1839(2) 0.2303(2) 0.0361(9) Uani 1 1 d . A 1
Si Si 0.28673(5) 0.26275(3) 0.35199(3) 0.02379(15) Uani 1 1 d . A 1
O1 O 0.53110(17) 0.11017(10) 0.22514(9) 0.0425(4) Uani 1 1 d . A 1
O2 O 0.47478(16) 0.23647(11) 0.17003(10) 0.0449(5) Uani 1 1 d . A 1
O3 O 0.25531(17) 0.11267(11) 0.17578(9) 0.0446(4) Uani 1 1 d . A 1
N1 N 0.23123(16) 0.19533(10) 0.39519(9) 0.0246(4) Uani 1 1 d . A 1
N2 N 0.11992(17) 0.28474(11) 0.34774(10) 0.0290(4) Uani 1 1 d . A 1
N3 N 0.34955(18) 0.34598(11) 0.41782(10) 0.0303(4) Uani 1 1 d . A 1
C1 C 0.1022(2) 0.19566(12) 0.40734(11) 0.0267(5) Uani 1 1 d . A 1
C2 C 0.0390(2) 0.24864(13) 0.38191(11) 0.0292(5) Uani 1 1 d . A 1
C3 C -0.0899(2) 0.25778(16) 0.39283(13) 0.0388(6) Uani 1 1 d . A 1
H3 H -0.1319 0.2949 0.3784 0.047 Uiso 1 1 calc R A 1
C4 C -0.1579(2) 0.21258(18) 0.42499(14) 0.0468(7) Uani 1 1 d . A 1
H4 H -0.2459 0.2194 0.4324 0.056 Uiso 1 1 calc R A 1
C5 C -0.0991(2) 0.15832(17) 0.44597(14) 0.0438(6) Uani 1 1 d . A 1
H5 H -0.147 0.1263 0.4659 0.053 Uiso 1 1 calc R A 1
C6 C 0.0316(2) 0.15025(14) 0.43804(12) 0.0348(5) Uani 1 1 d . A 1
H6 H 0.0725 0.1136 0.4537 0.042 Uiso 1 1 calc R A 1
C7 C 0.3028(2) 0.13061(12) 0.39896(11) 0.0279(5) Uani 1 1 d . A 1
H7A H 0.3606 0.1166 0.359 0.033 Uiso 1 1 calc R A 1
H7B H 0.2422 0.0865 0.3925 0.033 Uiso 1 1 calc R A 1
C8 C 0.3823(2) 0.14166(13) 0.46650(12) 0.0322(5) Uani 1 1 d . A 1
C9 C 0.3075(3) 0.17662(17) 0.53182(13) 0.0446(6) Uani 1 1 d . A 1
H9A H 0.2326 0.1434 0.5315 0.067 Uiso 1 1 calc R A 1
H9B H 0.2807 0.2272 0.533 0.067 Uiso 1 1 calc R A 1
H9C H 0.3607 0.1818 0.5733 0.067 Uiso 1 1 calc R A 1
C10 C 0.4989(2) 0.19316(18) 0.46758(14) 0.0480(7) Uani 1 1 d . A 1
H10A H 0.5477 0.1706 0.4254 0.072 Uiso 1 1 calc R A 1
H10B H 0.5517 0.1981 0.5092 0.072 Uiso 1 1 calc R A 1
H10C H 0.4724 0.2439 0.4688 0.072 Uiso 1 1 calc R A 1
C11 C 0.4248(4) 0.06301(17) 0.46536(17) 0.0654(10) Uani 1 1 d . A 1
H11A H 0.4736 0.0403 0.4233 0.098 Uiso 1 1 calc R A 1
H11B H 0.3503 0.0297 0.4651 0.098 Uiso 1 1 calc R A 1
H11C H 0.4779 0.0687 0.507 0.098 Uiso 1 1 calc R A 1
C12 C 0.0752(2) 0.34693(14) 0.32518(13) 0.0357(5) Uani 1 1 d . A 1
H12A H 0.1447 0.3866 0.3337 0.043 Uiso 1 1 calc R A 1
H12B H 0.0047 0.3703 0.3555 0.043 Uiso 1 1 calc R A 1
C13 C 0.0291(2) 0.32664(16) 0.24807(14) 0.0397(6) Uani 1 1 d . A 1
C14 C -0.0696(3) 0.25995(18) 0.22811(15) 0.0497(7) Uani 1 1 d . A 1
H14A H -0.1419 0.2733 0.259 0.074 Uiso 1 1 calc R A 1
H14B H -0.0317 0.2143 0.2331 0.074 Uiso 1 1 calc R A 1
H14C H -0.0983 0.2495 0.1795 0.074 Uiso 1 1 calc R A 1
C15 C 0.1403(3) 0.3051(2) 0.19978(15) 0.0528(7) Uani 1 1 d . A 1
H15A H 0.2042 0.3475 0.2122 0.079 Uiso 1 1 calc R A 1
H15B H 0.111 0.2946 0.1512 0.079 Uiso 1 1 calc R A 1
H15C H 0.1777 0.2593 0.2048 0.079 Uiso 1 1 calc R A 1
C16 C -0.0289(3) 0.3982(2) 0.24003(19) 0.0631(9) Uani 1 1 d . A 1
H16A H -0.1011 0.4122 0.271 0.095 Uiso 1 1 calc R A 1
H16B H -0.0577 0.3877 0.1914 0.095 Uiso 1 1 calc R A 1
H16C H 0.0349 0.4406 0.2526 0.095 Uiso 1 1 calc R A 1
C17 C 0.4574(2) 0.39272(14) 0.40463(13) 0.0361(5) Uani 1 1 d . A 1
H17 H 0.4654 0.4406 0.4459 0.043 Uiso 1 1 calc R A 1
C18 C 0.4350(3) 0.41718(16) 0.34018(15) 0.0461(7) Uani 1 1 d . A 1
H18A H 0.3543 0.4425 0.3442 0.069 Uiso 1 1 calc R A 1
H18B H 0.4322 0.3719 0.2981 0.069 Uiso 1 1 calc R A 1
H18C H 0.504 0.4528 0.3369 0.069 Uiso 1 1 calc R A 1
C19 C 0.5828(2) 0.35344(17) 0.39989(16) 0.0481(7) Uani 1 1 d . A 1
H19A H 0.5958 0.3383 0.4417 0.072 Uiso 1 1 calc R A 1
H19B H 0.6522 0.3889 0.3969 0.072 Uiso 1 1 calc R A 1
H19C H 0.581 0.3079 0.3581 0.072 Uiso 1 1 calc R A 1
C20 C 0.2863(2) 0.37898(14) 0.48440(12) 0.0377(6) Uani 1 1 d . A 1
H20 H 0.2188 0.3405 0.4868 0.045 Uiso 1 1 calc R A 1
C21 C 0.2200(3) 0.45282(17) 0.49051(16) 0.0543(7) Uani 1 1 d . A 1
H21A H 0.1637 0.4446 0.4496 0.081 Uiso 1 1 calc R A 1
H21B H 0.2835 0.4937 0.4928 0.081 Uiso 1 1 calc R A 1
H21C H 0.1701 0.4675 0.5331 0.081 Uiso 1 1 calc R A 1
C22 C 0.3737(3) 0.39251(16) 0.54893(13) 0.0510(7) Uani 1 1 d . A 1
H22A H 0.416 0.3452 0.5457 0.077 Uiso 1 1 calc R A 1
H22B H 0.3235 0.4078 0.5913 0.077 Uiso 1 1 calc R A 1
H22C H 0.4376 0.4331 0.5509 0.077 Uiso 1 1 calc R A 1
C23 C 0.5600(3) 0.05896(17) 0.15704(15) 0.0545(8) Uani 1 1 d . A 1
H23A H 0.5685 0.0875 0.1233 0.065 Uiso 1 1 calc R A 1
H23B H 0.4914 0.0189 0.1399 0.065 Uiso 1 1 calc R A 1
C24 C 0.6800(4) 0.0238(3) 0.1639(2) 0.0917(14) Uani 1 1 d . A 1
H24A H 0.6643 -0.0286 0.166 0.11 Uiso 1 1 calc R A 1
H24B H 0.7352 0.0213 0.124 0.11 Uiso 1 1 calc R A 1
C25 C 0.7380(3) 0.0741(3) 0.2295(3) 0.1063(18) Uani 1 1 d . A 1
H25A H 0.7968 0.1128 0.2206 0.128 Uiso 1 1 calc R A 1
H25B H 0.7858 0.0441 0.2533 0.128 Uiso 1 1 calc R A 1
C26 C 0.6321(3) 0.1119(2) 0.27326(16) 0.0566(8) Uani 1 1 d . A 1
H26A H 0.6062 0.0838 0.3056 0.068 Uiso 1 1 calc R A 1
H26B H 0.6574 0.1653 0.3011 0.068 Uiso 1 1 calc R A 1
C27 C 0.6032(2) 0.26546(17) 0.18629(15) 0.0450(6) Uani 1 1 d . A 1
H27A H 0.663 0.2251 0.1644 0.054 Uiso 1 1 calc R A 1
H27B H 0.6193 0.2837 0.2376 0.054 Uiso 1 1 calc R A 1
C28 C 0.6189(3) 0.3304(2) 0.1574(2) 0.0691(10) Uani 1 1 d . A 1
H28A H 0.6199 0.3802 0.1955 0.083 Uiso 1 1 calc R A 1
H28B H 0.6989 0.327 0.1317 0.083 Uiso 1 1 calc R A 1
C29 C 0.5104(5) 0.3226(4) 0.1104(4) 0.143(3) Uani 1 1 d . A 1
H29A H 0.5393 0.3162 0.0624 0.172 Uiso 1 1 calc R A 1
H29B H 0.4603 0.369 0.1261 0.172 Uiso 1 1 calc R A 1
C30 C 0.4327(3) 0.2557(2) 0.11055(15) 0.0522(8) Uani 1 1 d . A 1
H30A H 0.342 0.2677 0.1143 0.063 Uiso 1 1 calc R A 1
H30B H 0.4439 0.2126 0.0669 0.063 Uiso 1 1 calc R A 1
C31 C 0.2173(3) 0.0865(2) 0.10322(15) 0.0657(9) Uani 1 1 d . A 1
H31A H 0.2811 0.0529 0.0748 0.079 Uiso 1 1 calc R A 1
H31B H 0.2074 0.1304 0.0859 0.079 Uiso 1 1 calc R A 1
C32 C 0.0922(3) 0.0426(2) 0.09880(18) 0.0690(10) Uani 1 1 d . A 1
H32A H 0.0203 0.0768 0.105 0.083 Uiso 1 1 calc R A 1
H32B H 0.0811 0.0009 0.0534 0.083 Uiso 1 1 calc R A 1
C33 C 0.1035(3) 0.0113(2) 0.15824(17) 0.0632(8) Uani 1 1 d . A 1
H33A H 0.1516 -0.0361 0.1448 0.076 Uiso 1 1 calc R A 1
H33B H 0.0191 0.0004 0.1746 0.076 Uiso 1 1 calc R A 1
C34 C 0.1747(3) 0.07545(16) 0.21348(15) 0.0455(6) Uani 1 1 d . A 1
H34A H 0.1152 0.1119 0.2426 0.055 Uiso 1 1 calc R A 1
H34B H 0.2261 0.055 0.2442 0.055 Uiso 1 1 calc R A 1
Li1B Li 0.0384(4) -0.2906(3) 0.2633(2) 0.0392(9) Uani 1 1 d . B 2
Si1B Si 0.17927(6) -0.29482(3) 0.14932(3) 0.02692(16) Uani 1 1 d . B 2
O1B O 0.00110(19) -0.18111(11) 0.30770(9) 0.0483(5) Uani 1 1 d . B 2
O2B O -0.13254(16) -0.34693(10) 0.25441(9) 0.0420(4) Uani 1 1 d . B 2
O3B O 0.09977(19) -0.32349(12) 0.34330(10) 0.0506(5) Uani 1 1 d . B 2
N1B N 0.30447(17) -0.22264(10) 0.15242(9) 0.0290(4) Uani 1 1 d . B 2
N2B N 0.10557(18) -0.26219(11) 0.08202(10) 0.0300(4) Uani 1 1 d . B 2
N3B N 0.24596(19) -0.38354(11) 0.10524(11) 0.0358(5) Uani 1 1 d . B 2
C1B C 0.2982(2) -0.19164(13) 0.09843(11) 0.0301(5) Uani 1 1 d . B 2
C2B C 0.1833(2) -0.21414(13) 0.05789(12) 0.0306(5) Uani 1 1 d . B 2
C3B C 0.1630(3) -0.18879(15) 0.00107(13) 0.0405(6) Uani 1 1 d . B 2
H3B H 0.0873 -0.2045 -0.0266 0.049 Uiso 1 1 calc R B 2
C4B C 0.2532(3) -0.14024(16) -0.01570(14) 0.0469(7) Uani 1 1 d . B 2
H4B H 0.2374 -0.1219 -0.0538 0.056 Uiso 1 1 calc R B 2
C5B C 0.3642(3) -0.11915(16) 0.02274(14) 0.0469(7) Uani 1 1 d . B 2
H5B H 0.4253 -0.0866 0.0108 0.056 Uiso 1 1 calc R B 2
C6B C 0.3883(3) -0.14520(14) 0.07959(13) 0.0394(6) Uani 1 1 d . B 2
H6B H 0.4663 -0.1311 0.1053 0.047 Uiso 1 1 calc R B 2
C7B C 0.4214(2) -0.21221(13) 0.19411(12) 0.0330(5) Uani 1 1 d . B 2
H7B1 H 0.4927 -0.2062 0.1646 0.04 Uiso 1 1 calc R B 2
H7B2 H 0.4337 -0.2596 0.2058 0.04 Uiso 1 1 calc R B 2
C8B C 0.4298(2) -0.14370(13) 0.26306(12) 0.0339(5) Uani 1 1 d . B 2
C9B C 0.3519(3) -0.16385(17) 0.31854(14) 0.0505(7) Uani 1 1 d . B 2
H9B1 H 0.3829 -0.2105 0.325 0.076 Uiso 1 1 calc R B 2
H9B2 H 0.2626 -0.1723 0.3033 0.076 Uiso 1 1 calc R B 2
H9B3 H 0.3602 -0.1216 0.3629 0.076 Uiso 1 1 calc R B 2
C10B C 0.3814(3) -0.07101(14) 0.25339(13) 0.0413(6) Uani 1 1 d . B 2
H10D H 0.4308 -0.058 0.2177 0.062 Uiso 1 1 calc R B 2
H10E H 0.3903 -0.0289 0.2978 0.062 Uiso 1 1 calc R B 2
H10F H 0.2919 -0.0794 0.2385 0.062 Uiso 1 1 calc R B 2
C11B C 0.5687(3) -0.12970(17) 0.28827(16) 0.0524(7) Uani 1 1 d . B 2
H11D H 0.6196 -0.1166 0.2532 0.079 Uiso 1 1 calc R B 2
H11E H 0.5998 -0.1762 0.2951 0.079 Uiso 1 1 calc R B 2
H11F H 0.5755 -0.0874 0.3327 0.079 Uiso 1 1 calc R B 2
C12B C -0.0066(2) -0.30029(15) 0.04081(13) 0.0357(5) Uani 1 1 d . B 2
H12C H -0.015 -0.3527 0.0438 0.043 Uiso 1 1 calc R B 2
H12D H 0.0085 -0.3053 -0.0088 0.043 Uiso 1 1 calc R B 2
C13B C -0.1345(2) -0.26208(17) 0.06087(14) 0.0426(6) Uani 1 1 d . B 2
C14B C -0.1293(3) -0.1792(2) 0.0629(2) 0.0771(11) Uani 1 1 d . B 2
H14D H -0.104 -0.1764 0.0173 0.116 Uiso 1 1 calc R B 2
H14E H -0.0675 -0.1497 0.099 0.116 Uiso 1 1 calc R B 2
H14F H -0.2131 -0.1581 0.0739 0.116 Uiso 1 1 calc R B 2
C15B C -0.1738(3) -0.2689(2) 0.13079(16) 0.0623(9) Uani 1 1 d . B 2
H15D H -0.177 -0.3229 0.128 0.093 Uiso 1 1 calc R B 2
H15E H -0.2577 -0.248 0.1422 0.093 Uiso 1 1 calc R B 2
H15F H -0.1121 -0.2401 0.1673 0.093 Uiso 1 1 calc R B 2
C16B C -0.2338(3) -0.3083(2) 0.00635(18) 0.0699(10) Uani 1 1 d . B 2
H16D H -0.212 -0.3053 -0.0398 0.105 Uiso 1 1 calc R B 2
H16E H -0.3173 -0.2873 0.019 0.105 Uiso 1 1 calc R B 2
H16F H -0.2359 -0.3619 0.0049 0.105 Uiso 1 1 calc R B 2
C17B C 0.2160(4) -0.44936(19) 0.1288(2) 0.0784(12) Uani 1 1 d . B 2
H17B H 0.2672 -0.4828 0.0904 0.094 Uiso 1 1 calc R B 2
C18B C 0.1013(3) -0.4950(2) 0.09851(19) 0.0664(9) Uani 1 1 d . B 2
H18D H 0.0635 -0.4751 0.0637 0.1 Uiso 1 1 calc R B 2
H18E H 0.0406 -0.4922 0.1356 0.1 Uiso 1 1 calc R B 2
H18F H 0.1225 -0.5484 0.0759 0.1 Uiso 1 1 calc R B 2
C19B C 0.2952(5) -0.4626(3) 0.1789(3) 0.122(2) Uani 1 1 d . B 2
H19D H 0.3675 -0.4255 0.1895 0.183 Uiso 1 1 calc R B 2
H19E H 0.3259 -0.5146 0.1608 0.183 Uiso 1 1 calc R B 2
H19F H 0.2481 -0.4571 0.2216 0.183 Uiso 1 1 calc R B 2
C20B C 0.3237(3) -0.4003(2) 0.04309(15) 0.0674(10) Uani 1 1 d . B 2
H20B H 0.3206 -0.3461 0.0437 0.081 Uiso 1 1 calc R B 2
C21B C 0.2616(4) -0.4268(3) -0.02411(18) 0.1034(18) Uani 1 1 d . B 2
H21D H 0.1696 -0.4259 -0.0184 0.155 Uiso 1 1 calc R B 2
H21E H 0.2853 -0.4793 -0.0489 0.155 Uiso 1 1 calc R B 2
H21F H 0.2873 -0.3934 -0.0512 0.155 Uiso 1 1 calc R B 2
C22B C 0.4585(3) -0.3923(3) 0.05377(18) 0.0800(12) Uani 1 1 d . B 2
H22D H 0.4788 -0.3713 0.104 0.12 Uiso 1 1 calc R B 2
H22E H 0.4936 -0.3576 0.0301 0.12 Uiso 1 1 calc R B 2
H22F H 0.4952 -0.4426 0.0345 0.12 Uiso 1 1 calc R B 2
C23B C 0.0050(4) -0.14652(19) 0.38234(16) 0.0699(10) Uani 1 1 d . B 2
H23C H 0.089 -0.1522 0.4019 0.084 Uiso 1 1 calc R B 2
H23D H -0.0606 -0.1708 0.4039 0.084 Uiso 1 1 calc R B 2
C24B C -0.0191(6) -0.0652(2) 0.3959(2) 0.113(2) Uani 1 1 d . B 2
H24C H 0.03 -0.0325 0.4376 0.136 Uiso 1 1 calc R B 2
H24D H -0.1103 -0.0558 0.4033 0.136 Uiso 1 1 calc R B 2
C25B C 0.0239(5) -0.0499(2) 0.3308(2) 0.0910(14) Uani 1 1 d . B 2
H25C H -0.0238 -0.0084 0.3225 0.109 Uiso 1 1 calc R B 2
H25D H 0.1156 -0.0356 0.3341 0.109 Uiso 1 1 calc R B 2
C26B C -0.0033(4) -0.12271(18) 0.27544(18) 0.0646(9) Uani 1 1 d . B 2
H26C H -0.0881 -0.1232 0.2539 0.078 Uiso 1 1 calc R B 2
H26D H 0.0606 -0.1309 0.2385 0.078 Uiso 1 1 calc R B 2
C27B C -0.1689(4) -0.42558(18) 0.2170(2) 0.0686(9) Uani 1 1 d . B 2
H27C H -0.1114 -0.4603 0.2298 0.082 Uiso 1 1 calc R B 2
H27D H -0.1652 -0.4354 0.1658 0.082 Uiso 1 1 calc R B 2
C28B C -0.3010(4) -0.4384(2) 0.2372(2) 0.0849(12) Uani 1 1 d . B 2
H28C H -0.3015 -0.46 0.2762 0.102 Uiso 1 1 calc R B 2
H28D H -0.3505 -0.4736 0.197 0.102 Uiso 1 1 calc R B 2
C29B C -0.3532(3) -0.3605(2) 0.25944(19) 0.0647(9) Uani 1 1 d . B 2
H29C H -0.3906 -0.3489 0.219 0.078 Uiso 1 1 calc R B 2
H29D H -0.4186 -0.3558 0.2952 0.078 Uiso 1 1 calc R B 2
C30B C -0.2409(3) -0.30937(17) 0.28901(17) 0.0523(7) Uani 1 1 d . B 2
H30C H -0.2489 -0.2596 0.281 0.063 Uiso 1 1 calc R B 2
H30D H -0.2328 -0.2999 0.34 0.063 Uiso 1 1 calc R B 2
C31B C 0.1009(4) -0.3987(2) 0.41822(19) 0.0712(10) Uani 1 1 d . B 2
H31C H 0.0982 -0.3852 0.4698 0.085 Uiso 1 1 calc R B 2
H31D H 0.0693 -0.4525 0.3966 0.085 Uiso 1 1 calc R B 2
C32B C 0.0240(3) -0.3460(2) 0.39333(18) 0.0662(9) Uani 1 1 d . B 2
H32C H -0.0563 -0.3724 0.3709 0.079 Uiso 1 1 calc R B 2
H32D H 0.0038 -0.3004 0.4331 0.079 Uiso 1 1 calc R B 2
C33B C 0.2303(4) -0.3877(3) 0.3959(3) 0.1010(16) Uani 1 1 d . B 2
H33C H 0.2572 -0.4352 0.3605 0.121 Uiso 1 1 calc R B 2
H33D H 0.2905 -0.3741 0.4364 0.121 Uiso 1 1 calc R B 2
C34B C 0.2263(3) -0.3248(2) 0.3657(2) 0.0762(11) Uani 1 1 d . B 2
H34C H 0.2526 -0.2753 0.4014 0.091 Uiso 1 1 calc R B 2
H34D H 0.2838 -0.3341 0.3257 0.091 Uiso 1 1 calc R B 2
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 0 '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 0.006 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Li O3 109.1(2) . . ?
O2 Li O1 96.06(19) . . ?
O3 Li O1 100.5(2) . . ?
O2 Li Si 121.61(19) . . ?
O3 Li Si 104.91(17) . . ?
O1 Li Si 122.57(18) . . ?
N3 Si N1 107.55(9) . . ?
N3 Si N2 101.91(9) . . ?
N1 Si N2 85.75(8) . . ?
N3 Si Li 127.86(11) . . ?
N1 Si Li 108.66(11) . . ?
N2 Si Li 116.92(11) . . ?
C26 O1 C23 109.3(2) . . ?
C26 O1 Li 130.8(2) . . ?
C23 O1 Li 117.4(2) . . ?
C30 O2 C27 107.83(19) . . ?
C30 O2 Li 133.7(2) . . ?
C27 O2 Li 118.49(18) . . ?
C31 O3 C34 109.3(2) . . ?
C31 O3 Li 133.6(2) . . ?
C34 O3 Li 117.08(19) . . ?
C1 N1 C7 119.19(18) . . ?
C1 N1 Si 114.64(14) . . ?
C7 N1 Si 123.85(14) . . ?
C2 N2 C12 119.84(18) . . ?
C2 N2 Si 114.46(14) . . ?
C12 N2 Si 124.33(15) . . ?
C20 N3 C17 115.62(18) . . ?
C20 N3 Si 121.92(15) . . ?
C17 N3 Si 121.83(15) . . ?
N1 C1 C6 128.2(2) . . ?
N1 C1 C2 112.54(19) . . ?
C6 C1 C2 119.2(2) . . ?
N2 C2 C3 128.5(2) . . ?
N2 C2 C1 112.29(19) . . ?
C3 C2 C1 119.2(2) . . ?
C2 C3 C4 120.3(2) . . ?
C5 C4 C3 120.8(2) . . ?
C4 C5 C6 119.9(2) . . ?
C1 C6 C5 120.4(2) . . ?
N1 C7 C8 117.32(18) . . ?
C9 C8 C10 109.2(2) . . ?
C9 C8 C11 109.2(2) . . ?
C10 C8 C11 109.0(2) . . ?
C9 C8 C7 112.07(19) . . ?
C10 C8 C7 109.36(19) . . ?
C11 C8 C7 107.9(2) . . ?
N2 C12 C13 117.3(2) . . ?
C15 C13 C14 108.8(2) . . ?
C15 C13 C16 109.2(2) . . ?
C14 C13 C16 109.9(2) . . ?
C15 C13 C12 109.9(2) . . ?
C14 C13 C12 111.6(2) . . ?
C16 C13 C12 107.3(2) . . ?
N3 C17 C19 112.6(2) . . ?
N3 C17 C18 112.6(2) . . ?
C19 C17 C18 110.6(2) . . ?
N3 C20 C21 114.1(2) . . ?
N3 C20 C22 113.7(2) . . ?
C21 C20 C22 108.9(2) . . ?
O1 C23 C24 107.5(3) . . ?
C25 C24 C23 104.6(3) . . ?
C24 C25 C26 106.1(3) . . ?
O1 C26 C25 105.5(3) . . ?
O2 C27 C28 106.0(2) . . ?
C29 C28 C27 105.4(3) . . ?
C28 C29 C30 108.5(3) . . ?
O2 C30 C29 106.1(3) . . ?
O3 C31 C32 106.0(3) . . ?
C33 C32 C31 102.6(3) . . ?
C32 C33 C34 102.6(3) . . ?
O3 C34 C33 105.7(2) . . ?
O1B Li1B O3B 104.1(2) . . ?
O1B Li1B O2B 104.3(2) . . ?
O3B Li1B O2B 94.27(19) . . ?
O1B Li1B Si1B 105.23(18) . . ?
O3B Li1B Si1B 124.14(19) . . ?
O2B Li1B Si1B 122.29(19) . . ?
N3B Si1B N1B 104.90(9) . . ?
N3B Si1B N2B 106.74(9) . . ?
N1B Si1B N2B 85.03(9) . . ?
N3B Si1B Li1B 115.90(11) . . ?
N1B Si1B Li1B 122.32(11) . . ?
N2B Si1B Li1B 117.28(11) . . ?
C26B O1B C23B 109.5(2) . . ?
C26B O1B Li1B 127.9(2) . . ?
C23B O1B Li1B 121.1(2) . . ?
C30B O2B C27B 108.7(2) . . ?
C30B O2B Li1B 121.4(2) . . ?
C27B O2B Li1B 129.9(2) . . ?
C34B O3B C32B 104.9(2) . . ?
C34B O3B Li1B 127.3(2) . . ?
C32B O3B Li1B 127.7(2) . . ?
C1B N1B C7B 119.23(19) . . ?
C1B N1B Si1B 114.58(15) . . ?
C7B N1B Si1B 124.05(15) . . ?
C2B N2B C12B 119.59(19) . . ?
C2B N2B Si1B 114.52(15) . . ?
C12B N2B Si1B 123.21(15) . . ?
C20B N3B C17B 114.8(3) . . ?
C20B N3B Si1B 126.2(2) . . ?
C17B N3B Si1B 118.9(2) . . ?
N1B C1B C6B 128.6(2) . . ?
N1B C1B C2B 112.3(2) . . ?
C6B C1B C2B 119.1(2) . . ?
C3B C2B N2B 128.5(2) . . ?
C3B C2B C1B 119.5(2) . . ?
N2B C2B C1B 112.00(19) . . ?
C2B C3B C4B 120.5(2) . . ?
C5B C4B C3B 120.1(2) . . ?
C4B C5B C6B 120.6(2) . . ?
C1B C6B C5B 120.2(2) . . ?
N1B C7B C8B 116.69(19) . . ?
C10B C8B C9B 109.2(2) . . ?
C10B C8B C11B 109.3(2) . . ?
C9B C8B C11B 108.7(2) . . ?
C10B C8B C7B 112.08(19) . . ?
C9B C8B C7B 109.2(2) . . ?
C11B C8B C7B 108.3(2) . . ?
N2B C12B C13B 117.4(2) . . ?
C14B C13B C15B 111.0(3) . . ?
C14B C13B C16B 109.9(3) . . ?
C15B C13B C16B 106.9(2) . . ?
C14B C13B C12B 112.3(2) . . ?
C15B C13B C12B 109.1(2) . . ?
C16B C13B C12B 107.4(2) . . ?
C19B C17B C18B 125.0(3) . . ?
C19B C17B N3B 118.7(3) . . ?
C18B C17B N3B 116.2(3) . . ?
C21B C20B C22B 124.1(3) . . ?
C21B C20B N3B 118.4(3) . . ?
C22B C20B N3B 117.4(3) . . ?
O1B C23B C24B 106.1(3) . . ?
C23B C24B C25B 104.0(3) . . ?
C26B C25B C24B 103.7(3) . . ?
O1B C26B C25B 106.6(3) . . ?
O2B C27B C28B 106.6(3) . . ?
C27B C28B C29B 104.0(3) . . ?
C30B C29B C28B 103.4(3) . . ?
O2B C30B C29B 107.2(2) . . ?
C33B C31B C32B 104.6(3) . . ?
O3B C32B C31B 106.8(3) . . ?
C31B C33B C34B 106.3(3) . . ?
O3B C34B C33B 106.2(3) . . ?
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
Li O2 1.972(4) . ?
Li O3 1.985(4) . ?
Li O1 2.016(4) . ?
Li Si 2.700(4) . ?
Si N3 1.7755(19) . ?
Si N1 1.8192(18) . ?
Si N2 1.8308(18) . ?
O1 C26 1.427(3) . ?
O1 C23 1.439(3) . ?
O2 C30 1.429(3) . ?
O2 C27 1.434(3) . ?
O3 C31 1.434(3) . ?
O3 C34 1.443(3) . ?
N1 C1 1.388(3) . ?
N1 C7 1.460(3) . ?
N2 C2 1.384(3) . ?
N2 C12 1.457(3) . ?
N3 C20 1.465(3) . ?
N3 C17 1.481(3) . ?
C1 C6 1.393(3) . ?
C1 C2 1.425(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.395(4) . ?
C4 C5 1.373(4) . ?
C5 C6 1.400(4) . ?
C7 C8 1.545(3) . ?
C8 C9 1.515(3) . ?
C8 C10 1.523(4) . ?
C8 C11 1.530(3) . ?
C12 C13 1.547(3) . ?
C13 C15 1.517(4) . ?
C13 C14 1.528(4) . ?
C13 C16 1.532(4) . ?
C17 C19 1.524(4) . ?
C17 C18 1.527(4) . ?
C20 C21 1.527(4) . ?
C20 C22 1.535(4) . ?
C23 C24 1.471(5) . ?
C24 C25 1.462(6) . ?
C25 C26 1.484(5) . ?
C27 C28 1.498(4) . ?
C28 C29 1.453(5) . ?
C29 C30 1.457(5) . ?
C31 C32 1.510(5) . ?
C32 C33 1.496(5) . ?
C33 C34 1.508(4) . ?
Li1B O1B 1.986(5) . ?
Li1B O3B 2.009(4) . ?
Li1B O2B 2.026(5) . ?
Li1B Si1B 2.736(4) . ?
Si1B N3B 1.770(2) . ?
Si1B N1B 1.8273(19) . ?
Si1B N2B 1.8314(19) . ?
O1B C26B 1.430(4) . ?
O1B C23B 1.434(3) . ?
O2B C30B 1.430(3) . ?
O2B C27B 1.439(4) . ?
O3B C34B 1.410(4) . ?
O3B C32B 1.448(4) . ?
N1B C1B 1.387(3) . ?
N1B C7B 1.458(3) . ?
N2B C2B 1.389(3) . ?
N2B C12B 1.458(3) . ?
N3B C20B 1.462(4) . ?
N3B C17B 1.466(4) . ?
C1B C6B 1.394(3) . ?
C1B C2B 1.427(3) . ?
C2B C3B 1.389(3) . ?
C3B C4B 1.402(4) . ?
C4B C5B 1.371(4) . ?
C5B C6B 1.404(4) . ?
C7B C8B 1.549(3) . ?
C8B C10B 1.523(3) . ?
C8B C9B 1.528(4) . ?
C8B C11B 1.532(3) . ?
C12B C13B 1.546(4) . ?
C13B C14B 1.515(4) . ?
C13B C15B 1.518(4) . ?
C13B C16B 1.529(4) . ?
C17B C19B 1.392(5) . ?
C17B C18B 1.458(4) . ?
C20B C21B 1.427(4) . ?
C20B C22B 1.432(4) . ?
C23B C24B 1.469(5) . ?
C24B C25B 1.502(5) . ?
C25B C26B 1.461(5) . ?
C27B C28B 1.490(5) . ?
C28B C29B 1.491(5) . ?
C29B C30B 1.480(4) . ?
C31B C33B 1.471(6) . ?
C31B C32B 1.492(5) . ?
C33B C34B 1.478(5) . ?
