#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:28:45 +0100 (vie 25 de mar de 2016) $
#$Revision: 179792 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/88/7008877.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_7008877
loop_
_publ_author_name
'Lu, Min'
'Yao, Yingming'
'Zhang, Yong'
'Shen, Qi'
_publ_section_title
;
 Synthesis and characterization of anionic rare-earth metal amides
 stabilized by phenoxy-amido ligands and their catalytic behavior for the
 polymerization of lactide.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9530
_journal_page_last               9537
_journal_paper_doi               10.1039/c0dt00025f
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C58 H92 Li2 N3 O4 Si2 Y'
_chemical_formula_sum            'C58 H92 Li2 N3 O4 Si2 Y'
_chemical_formula_weight         1054.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      110
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.5684(13)
_cell_length_b                   21.5684(13)
_cell_length_c                   26.5034(16)
_cell_measurement_reflns_used    13261
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     12329.3(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17958
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.025(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5997
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0471P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                4479
_reflns_number_total             5997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00025F.TXT
_cod_data_source_block           complex5
_cod_database_code               7008877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'-x, y, z+1/2'
'y, x+1/2, z+3/4'
'x+1/2, -y+1/2, z'
'-y+1/2, -x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1, z+5/4'
'x+1, -y+1, z+1/2'
'-y+1, -x+1/2, z+3/4'
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
Y1 Y 0.5000 1.0000 0.46557(5) 0.03506(13) Uani 1 2 d S . .
Si1 Si 0.56715(6) 0.98284(6) 0.34874(4) 0.0578(3) Uani 1 1 d . . .
O1 O 0.50597(11) 0.90087(12) 0.48956(9) 0.0412(6) Uani 1 1 d . . .
O2 O 0.42341(18) 0.86443(17) 0.59373(12) 0.0844(11) Uani 1 1 d . . .
N1 N 0.58807(16) 1.00814(14) 0.51697(12) 0.0452(8) Uani 1 1 d . . .
N2 N 0.5000 1.0000 0.38033(19) 0.0453(13) Uani 1 2 d S . .
C1 C 0.55719(18) 0.86701(17) 0.50254(13) 0.0408(9) Uani 1 1 d . . .
C2 C 0.56706(18) 0.80611(18) 0.48458(13) 0.0420(9) Uani 1 1 d . . .
C3 C 0.6216(2) 0.77659(19) 0.49975(15) 0.0502(10) Uani 1 1 d . . .
H3 H 0.6294 0.7365 0.4873 0.060 Uiso 1 1 calc R . .
C4 C 0.6652(2) 0.80299(18) 0.53233(16) 0.0498(10) Uani 1 1 d . . .
C5 C 0.6524(2) 0.86159(19) 0.55000(15) 0.0498(10) Uani 1 1 d . . .
H5 H 0.6804 0.8805 0.5724 0.060 Uiso 1 1 calc R . .
C6 C 0.59969(18) 0.89337(17) 0.53579(14) 0.0409(9) Uani 1 1 d . . .
C7 C 0.5869(2) 0.95907(18) 0.55558(14) 0.0450(9) Uani 1 1 d . . .
H7A H 0.5462 0.9594 0.5719 0.054 Uiso 1 1 calc R . .
H7B H 0.6179 0.9690 0.5814 0.054 Uiso 1 1 calc R . .
C8 C 0.64639(19) 1.02924(18) 0.50186(14) 0.0461(10) Uani 1 1 d . . .
C9 C 0.6494(2) 1.07402(19) 0.46361(16) 0.0592(11) Uani 1 1 d . . .
H9 H 0.6124 1.0893 0.4497 0.071 Uiso 1 1 calc R . .
C10 C 0.7048(2) 1.0961(2) 0.44594(18) 0.0740(15) Uani 1 1 d . . .
H10 H 0.7044 1.1258 0.4200 0.089 Uiso 1 1 calc R . .
C11 C 0.7612(2) 1.0766(2) 0.4646(2) 0.0645(12) Uani 1 1 d . . .
C12 C 0.7584(2) 1.0342(2) 0.50366(19) 0.0649(13) Uani 1 1 d . . .
H12 H 0.7958 1.0208 0.5183 0.078 Uiso 1 1 calc R . .
C13 C 0.7037(2) 1.01049(18) 0.52231(17) 0.0508(10) Uani 1 1 d . . .
H13 H 0.7047 0.9816 0.5489 0.061 Uiso 1 1 calc R . .
C14 C 0.8221(3) 1.1002(3) 0.4443(2) 0.0957(19) Uani 1 1 d . . .
H14A H 0.8424 1.1254 0.4697 0.144 Uiso 1 1 calc R . .
H14B H 0.8146 1.1251 0.4144 0.144 Uiso 1 1 calc R . .
H14C H 0.8484 1.0654 0.4356 0.144 Uiso 1 1 calc R . .
C15 C 0.52018(19) 0.77329(18) 0.44946(15) 0.0497(10) Uani 1 1 d . . .
C16 C 0.5413(2) 0.7079(2) 0.43508(17) 0.0584(11) Uani 1 1 d . . .
H16A H 0.5112 0.6894 0.4125 0.088 Uiso 1 1 calc R . .
H16B H 0.5449 0.6827 0.4653 0.088 Uiso 1 1 calc R . .
H16C H 0.5813 0.7101 0.4184 0.088 Uiso 1 1 calc R . .
C17 C 0.4574(2) 0.7657(2) 0.47678(19) 0.0672(13) Uani 1 1 d . . .
H17A H 0.4384 0.8061 0.4813 0.101 Uiso 1 1 calc R . .
H17B H 0.4641 0.7467 0.5095 0.101 Uiso 1 1 calc R . .
H17C H 0.4303 0.7396 0.4567 0.101 Uiso 1 1 calc R . .
C18 C 0.5115(2) 0.8096(2) 0.40080(17) 0.0620(13) Uani 1 1 d . . .
H18A H 0.5007 0.8522 0.4087 0.093 Uiso 1 1 calc R . .
H18B H 0.4785 0.7910 0.3811 0.093 Uiso 1 1 calc R . .
H18C H 0.5497 0.8089 0.3815 0.093 Uiso 1 1 calc R . .
C19 C 0.7249(2) 0.7677(2) 0.5451(2) 0.0597(12) Uani 1 1 d . . .
C20 C 0.7610(3) 0.7567(3) 0.4962(3) 0.1092(14) Uani 1 1 d . . .
H20A H 0.7696 0.7962 0.4801 0.164 Uiso 1 1 calc R . .
H20B H 0.7365 0.7311 0.4737 0.164 Uiso 1 1 calc R . .
H20C H 0.7998 0.7360 0.5039 0.164 Uiso 1 1 calc R . .
C21 C 0.7650(3) 0.8036(3) 0.5803(3) 0.1092(14) Uani 1 1 d . . .
H21A H 0.7425 0.8115 0.6114 0.164 Uiso 1 1 calc R . .
H21B H 0.7765 0.8427 0.5648 0.164 Uiso 1 1 calc R . .
H21C H 0.8021 0.7799 0.5878 0.164 Uiso 1 1 calc R . .
C22 C 0.7131(3) 0.7059(3) 0.5682(3) 0.1092(14) Uani 1 1 d . . .
H22A H 0.7519 0.6834 0.5712 0.164 Uiso 1 1 calc R . .
H22B H 0.6847 0.6827 0.5471 0.164 Uiso 1 1 calc R . .
H22C H 0.6951 0.7114 0.6014 0.164 Uiso 1 1 calc R . .
C23 C 0.5558(3) 0.9301(3) 0.2926(2) 0.0916(19) Uani 1 1 d . . .
H23A H 0.5393 0.8906 0.3039 0.137 Uiso 1 1 calc R . .
H23B H 0.5953 0.9235 0.2759 0.137 Uiso 1 1 calc R . .
H23C H 0.5269 0.9491 0.2692 0.137 Uiso 1 1 calc R . .
C24 C 0.6076(3) 1.0537(3) 0.3248(2) 0.0848(17) Uani 1 1 d . . .
H24A H 0.5858 1.0696 0.2956 0.127 Uiso 1 1 calc R . .
H24B H 0.6498 1.0432 0.3154 0.127 Uiso 1 1 calc R . .
H24C H 0.6083 1.0850 0.3511 0.127 Uiso 1 1 calc R . .
C25 C 0.6237(2) 0.9415(2) 0.39004(18) 0.0684(13) Uani 1 1 d . . .
H25A H 0.6310 0.9657 0.4203 0.103 Uiso 1 1 calc R . .
H25B H 0.6625 0.9361 0.3720 0.103 Uiso 1 1 calc R . .
H25C H 0.6072 0.9013 0.3992 0.103 Uiso 1 1 calc R . .
C26 C 0.4416(3) 0.8054(3) 0.6137(2) 0.106(2) Uani 1 1 d . . .
H26A H 0.4868 0.8030 0.6166 0.127 Uiso 1 1 calc R . .
H26B H 0.4274 0.7719 0.5916 0.127 Uiso 1 1 calc R . .
C27 C 0.4123(4) 0.8004(4) 0.6638(2) 0.139(3) Uani 1 1 d D . .
H27A H 0.3901 0.7609 0.6668 0.167 Uiso 1 1 calc R . .
H27B H 0.4439 0.8022 0.6904 0.167 Uiso 1 1 calc R . .
C28 C 0.3703(4) 0.8509(3) 0.6689(3) 0.137(3) Uani 1 1 d D . .
H28A H 0.3743 0.8696 0.7024 0.165 Uiso 1 1 calc R . .
H28B H 0.3275 0.8364 0.6647 0.165 Uiso 1 1 calc R . .
C29 C 0.3855(4) 0.8958(3) 0.6302(2) 0.134(3) Uani 1 1 d D . .
H29A H 0.3477 0.9116 0.6143 0.161 Uiso 1 1 calc R . .
H29B H 0.4082 0.9308 0.6449 0.161 Uiso 1 1 calc R . .
Li1 Li 0.4397(4) 0.9025(3) 0.5324(3) 0.063(2) Uani 1 1 d . . .
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'
Y Y -2.7962 3.5667 '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'
Li Li -0.0003 0.0001 '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
O1 Y1 O1 146.93(14) 11_564 . ?
O1 Y1 N2 106.53(7) 11_564 . ?
O1 Y1 N2 106.53(7) . . ?
O1 Y1 N1 79.03(10) 11_564 . ?
O1 Y1 N1 81.93(10) . . ?
N2 Y1 N1 125.53(9) . . ?
O1 Y1 N1 81.93(10) 11_564 11_564 ?
O1 Y1 N1 79.03(10) . 11_564 ?
N2 Y1 N1 125.53(9) . 11_564 ?
N1 Y1 N1 108.94(18) . 11_564 ?
O1 Y1 Li1 118.13(17) 11_564 . ?
O1 Y1 Li1 36.60(16) . . ?
N2 Y1 Li1 125.60(16) . . ?
N1 Y1 Li1 93.44(19) . . ?
N1 Y1 Li1 42.56(17) 11_564 . ?
O1 Y1 Li1 36.60(16) 11_564 11_564 ?
O1 Y1 Li1 118.13(17) . 11_564 ?
N2 Y1 Li1 125.60(16) . 11_564 ?
N1 Y1 Li1 42.56(17) . 11_564 ?
N1 Y1 Li1 93.44(19) 11_564 11_564 ?
Li1 Y1 Li1 108.8(3) . 11_564 ?
O1 Y1 Si1 97.41(7) 11_564 11_564 ?
O1 Y1 Si1 112.55(7) . 11_564 ?
N2 Y1 Si1 25.77(3) . 11_564 ?
N1 Y1 Si1 148.94(10) . 11_564 ?
N1 Y1 Si1 100.96(9) 11_564 11_564 ?
Li1 Y1 Si1 114.75(17) . 11_564 ?
Li1 Y1 Si1 129.04(15) 11_564 11_564 ?
O1 Y1 Si1 112.55(7) 11_564 . ?
O1 Y1 Si1 97.41(7) . . ?
N2 Y1 Si1 25.77(3) . . ?
N1 Y1 Si1 100.96(9) . . ?
N1 Y1 Si1 148.94(10) 11_564 . ?
Li1 Y1 Si1 129.04(15) . . ?
Li1 Y1 Si1 114.75(17) 11_564 . ?
Si1 Y1 Si1 51.54(5) 11_564 . ?
N2 Si1 C25 111.7(2) . . ?
N2 Si1 C24 112.6(2) . . ?
C25 Si1 C24 106.5(3) . . ?
N2 Si1 C23 113.9(2) . . ?
C25 Si1 C23 105.0(3) . . ?
C24 Si1 C23 106.6(3) . . ?
N2 Si1 Y1 34.98(15) . . ?
C25 Si1 Y1 78.38(15) . . ?
C24 Si1 Y1 114.45(18) . . ?
C23 Si1 Y1 136.01(19) . . ?
C1 O1 Li1 119.1(3) . . ?
C1 O1 Y1 129.0(2) . . ?
Li1 O1 Y1 96.5(2) . . ?
C26 O2 C29 109.0(4) . . ?
C26 O2 Li1 131.6(4) . . ?
C29 O2 Li1 119.3(4) . . ?
C8 N1 C7 116.7(3) . . ?
C8 N1 Li1 90.8(3) . 11_564 ?
C7 N1 Li1 122.0(3) . 11_564 ?
C8 N1 Y1 126.0(3) . . ?
C7 N1 Y1 109.7(2) . . ?
Li1 N1 Y1 87.1(2) 11_564 . ?
Si1 N2 Si1 121.5(3) 11_564 . ?
Si1 N2 Y1 119.25(15) 11_564 . ?
Si1 N2 Y1 119.25(15) . . ?
O1 C1 C6 118.2(3) . . ?
O1 C1 C2 122.2(3) . . ?
C6 C1 C2 119.5(3) . . ?
O1 C1 Li1 35.3(2) . . ?
C6 C1 Li1 108.0(3) . . ?
C2 C1 Li1 119.5(3) . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 C15 121.0(3) . . ?
C1 C2 C15 122.0(3) . . ?
C2 C3 C4 124.0(4) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C5 C4 C3 116.7(4) . . ?
C5 C4 C19 123.3(4) . . ?
C3 C4 C19 120.0(4) . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 C7 120.8(3) . . ?
C1 C6 C7 118.3(3) . . ?
N1 C7 C6 115.0(3) . . ?
N1 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 C9 118.3(4) . . ?
N1 C8 C13 125.9(4) . . ?
C9 C8 C13 115.8(4) . . ?
N1 C8 Li1 55.3(3) . 11_564 ?
C9 C8 Li1 82.1(3) . 11_564 ?
C13 C8 Li1 134.0(3) . 11_564 ?
C10 C9 C8 121.8(4) . . ?
C10 C9 Li1 142.0(4) . 11_564 ?
C8 C9 Li1 66.9(3) . 11_564 ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
Li1 C9 H9 66.0 11_564 . ?
C9 C10 C11 122.8(5) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C12 115.6(4) . . ?
C10 C11 C14 122.6(5) . . ?
C12 C11 C14 121.9(5) . . ?
C13 C12 C11 123.4(4) . . ?
C13 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C12 C13 C8 120.5(4) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 107.5(3) . . ?
C18 C15 C17 110.1(4) . . ?
C16 C15 C17 106.3(4) . . ?
C18 C15 C2 110.8(3) . . ?
C16 C15 C2 112.2(3) . . ?
C17 C15 C2 109.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C22 107.8(5) . . ?
C21 C19 C20 108.5(5) . . ?
C22 C19 C20 107.3(5) . . ?
C21 C19 C4 111.6(4) . . ?
C22 C19 C4 113.0(4) . . ?
C20 C19 C4 108.5(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 C27 106.3(5) . . ?
O2 C26 H26A 110.5 . . ?
C27 C26 H26A 110.5 . . ?
O2 C26 H26B 110.5 . . ?
C27 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C28 C27 C26 107.6(5) . . ?
C28 C27 H27A 110.2 . . ?
C26 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C27 C28 C29 107.5(6) . . ?
C27 C28 H28A 110.2 . . ?
C29 C28 H28A 110.2 . . ?
C27 C28 H28B 110.2 . . ?
C29 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
O2 C29 C28 106.9(5) . . ?
O2 C29 H29A 110.3 . . ?
C28 C29 H29A 110.3 . . ?
O2 C29 H29B 110.3 . . ?
C28 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
O1 Li1 O2 133.2(5) . . ?
O1 Li1 N1 97.0(3) . 11_564 ?
O2 Li1 N1 122.2(4) . 11_564 ?
O1 Li1 C8 113.0(3) . 11_564 ?
O2 Li1 C8 113.7(4) . 11_564 ?
N1 Li1 C8 33.88(18) 11_564 11_564 ?
O1 Li1 C9 98.1(3) . 11_564 ?
O2 Li1 C9 122.7(4) . 11_564 ?
N1 Li1 C9 58.8(2) 11_564 11_564 ?
C8 Li1 C9 30.98(16) 11_564 11_564 ?
O1 Li1 C1 25.64(16) . . ?
O2 Li1 C1 107.6(4) . . ?
N1 Li1 C1 118.0(3) 11_564 . ?
C8 Li1 C1 138.6(3) 11_564 . ?
C9 Li1 C1 120.8(3) 11_564 . ?
O1 Li1 Y1 46.88(17) . . ?
O2 Li1 Y1 153.8(4) . . ?
N1 Li1 Y1 50.33(17) 11_564 . ?
C8 Li1 Y1 73.9(2) 11_564 . ?
C9 Li1 Y1 77.4(2) 11_564 . ?
C1 Li1 Y1 68.45(17) . . ?
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
Y1 O1 2.234(3) 11_564 ?
Y1 O1 2.234(3) . ?
Y1 N2 2.259(5) . ?
Y1 N1 2.344(3) . ?
Y1 N1 2.344(3) 11_564 ?
Y1 Li1 3.042(7) . ?
Y1 Li1 3.042(7) 11_564 ?
Y1 Si1 3.4384(16) 11_564 ?
Y1 Si1 3.4384(16) . ?
Si1 N2 1.713(3) . ?
Si1 C25 1.866(5) . ?
Si1 C24 1.871(5) . ?
Si1 C23 1.889(5) . ?
O1 C1 1.368(4) . ?
O1 Li1 1.825(7) . ?
O2 C26 1.433(6) . ?
O2 C29 1.436(6) . ?
O2 Li1 1.855(8) . ?
N1 C8 1.396(5) . ?
N1 C7 1.472(5) . ?
N1 Li1 2.060(8) 11_564 ?
N2 Si1 1.713(3) 11_564 ?
C1 C6 1.393(5) . ?
C1 C2 1.413(5) . ?
C1 Li1 2.762(9) . ?
C2 C3 1.397(5) . ?
C2 C15 1.546(5) . ?
C3 C4 1.398(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.376(5) . ?
C4 C19 1.533(6) . ?
C5 C6 1.380(6) . ?
C5 H5 0.9400 . ?
C6 C7 1.536(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.402(5) . ?
C8 C13 1.410(5) . ?
C8 Li1 2.505(9) 11_564 ?
C9 C10 1.369(6) . ?
C9 Li1 2.697(10) 11_564 ?
C9 H9 0.9400 . ?
C10 C11 1.378(7) . ?
C10 H10 0.9400 . ?
C11 C12 1.384(7) . ?
C11 C14 1.507(6) . ?
C12 C13 1.378(6) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C18 1.521(6) . ?
C15 C16 1.531(5) . ?
C15 C17 1.544(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C21 1.489(8) . ?
C19 C22 1.489(8) . ?
C19 C20 1.529(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.477(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.422(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.449(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
Li1 N1 2.060(8) 11_564 ?
Li1 C8 2.505(9) 11_564 ?
Li1 C9 2.697(10) 11_564 ?
