#------------------------------------------------------------------------------
#$Date: 2022-08-20 02:05:45 +0300 (Sat, 20 Aug 2022) $
#$Revision: 277333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711034.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_7711034
loop_
_publ_author_name
'Ismaeel, Nadia'
'Zhuo, Zhixing'
'Imran, Sajid'
'Yuan, Dan'
'Yao, Yingming'
_publ_section_title
;
 Synthesis and characterization of rare earth/lithium complexes stabilized
 by ethylenediamine-bridged bis(phenolate) ligands and their activity in
 catalyzing amidation reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02642B
_journal_year                    2022
_chemical_formula_moiety         'C40 H78 Li N4 Nd O2 Si4, C4 H5'
_chemical_formula_sum            'C44 H83 Li N4 Nd O2 Si4'
_chemical_formula_weight         963.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-10-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-12-14 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.626(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9562(7)
_cell_length_b                   15.9734(8)
_cell_length_c                   23.9218(12)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.28
_cell_volume                     5203.9(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70042
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.401
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8564.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         11980
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0320P)²+3.4606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8914
_reflns_number_total             11980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02642b2.cif
_cod_data_source_block           b190507d_0m_a_sx
_cod_database_code               7711034
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.729
_shelx_estimated_absorpt_t_min   0.603
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00T-Li1
 3 with sigma of 0.02
 C00T-Li1 = Li1-C00M
 3.3 with sigma of 0.02
 C00L-Li1
 3.3 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00M(H00C,H00D), C00P(H00J,H00K), C00T(H00P,H00Q)
3.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00N(H00N), C00S(H00S), C01H(H5), C01J(H6)
3.c Idealised Me refined as rotating group:
 C00O(H00E,H00F,H00H), C00Q(H00L,H00M,H00O), C00U(H00R,H00T,H00U), C00V(H00V,
 H00W,H00X), C00W(H00Y,H,HA), C00X(H00Z,HB,HC), C00Z(H00,HD,HE), C010(H01A,H01B,
 H01C), C011(H01D,H01E,H01F), C012(H01G,H01H,H01I), C013(H01J,H01K,H01L),
 C015(H01M,H01N,H01O), C016(H01P,H01Q,H01R), C017(H01S,H01T,H01U), C018(H01V,
 H01W,H01X), C019(H01Y,HF,HG), C01A(H01Z,HH,HI), C01B(H01,HJ,HK), C01C(H1,HL,
 HM), C01D(H2,HN,HO), C01E(H3,HP,HQ), C01F(H4,HR,HS), C01K(H7,HT,HU)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Nd1 Nd 0.22168(2) 0.51642(2) 0.34080(2) 0.02062(5) Uani 1 1 d . . . . .
Si2 Si 0.05765(6) 0.61926(5) 0.40724(3) 0.02950(18) Uani 1 1 d . . . . .
Si3 Si 0.29871(6) 0.41747(5) 0.46994(4) 0.03291(19) Uani 1 1 d . . . . .
Si1 Si 0.21610(6) 0.72876(5) 0.38113(3) 0.03178(19) Uani 1 1 d . . . . .
Si4 Si 0.18130(6) 0.30749(5) 0.37744(4) 0.03345(19) Uani 1 1 d . . . . .
O1 O 0.35394(12) 0.52997(10) 0.30053(7) 0.0232(4) Uani 1 1 d . . . . .
O2 O 0.15715(13) 0.49355(11) 0.24631(7) 0.0235(4) Uani 1 1 d . . . . .
N1 N 0.32081(16) 0.60711(13) 0.17427(9) 0.0223(5) Uani 1 1 d . . . . .
N3 N 0.15949(16) 0.63340(13) 0.37893(9) 0.0241(5) Uani 1 1 d . . . . .
N4 N 0.23457(16) 0.40120(13) 0.40128(9) 0.0255(5) Uani 1 1 d . . . . .
N2 N 0.28837(15) 0.42011(13) 0.16335(9) 0.0237(5) Uani 1 1 d . . . . .
C00C C 0.44809(18) 0.53133(15) 0.29397(11) 0.0217(6) Uani 1 1 d . . . . .
C1 C 0.00304(19) 0.53997(16) 0.19090(11) 0.0252(6) Uani 1 1 d . . . . .
C00E C 0.08867(19) 0.49191(16) 0.19638(11) 0.0219(6) Uani 1 1 d . . . . .
C00F C -0.0516(2) 0.49561(17) 0.09188(12) 0.0303(7) Uani 1 1 d . . . . .
C00G C -0.0646(2) 0.54080(17) 0.13907(12) 0.0291(6) Uani 1 1 d . . . . .
H00G H -0.121080 0.573001 0.135813 0.035 Uiso 1 1 calc R U . . .
C00H C 0.10266(19) 0.44357(16) 0.14973(11) 0.0231(6) Uani 1 1 d . . . . .
C00I C 0.0320(2) 0.44669(17) 0.09852(12) 0.0295(6) Uani 1 1 d . . . . .
H00I H 0.041427 0.414673 0.067694 0.035 Uiso 1 1 calc R U . . .
C00J C 0.47587(19) 0.58239(16) 0.25223(11) 0.0246(6) Uani 1 1 d . . . . .
C00K C 0.5188(2) 0.47929(17) 0.32815(12) 0.0289(6) Uani 1 1 d . . . . .
C00L C 0.1871(2) 0.38325(16) 0.15373(12) 0.0287(6) Uani 1 1 d D . . . .
H00A H 0.185675 0.344479 0.184748 0.034 Uiso 1 1 calc R U . . .
H00B H 0.175939 0.350905 0.118583 0.034 Uiso 1 1 calc R U . . .
C00M C 0.2975(2) 0.47426(17) 0.11376(11) 0.0290(6) Uani 1 1 d D . . . .
H00C H 0.232176 0.489451 0.092802 0.035 Uiso 1 1 calc R U . . .
H00D H 0.328373 0.442107 0.088138 0.035 Uiso 1 1 calc R U . . .
C00N C 0.5727(2) 0.58026(18) 0.24616(13) 0.0329(7) Uani 1 1 d . . . . .
H00N H 0.590611 0.614079 0.218471 0.039 Uiso 1 1 calc R U . . .
C00O C -0.0148(2) 0.58949(19) 0.24076(12) 0.0332(7) Uani 1 1 d . . . . .
H00E H -0.024580 0.551979 0.270373 0.050 Uiso 1 1 calc R U . . .
H00F H -0.072269 0.623607 0.228655 0.050 Uiso 1 1 calc R U . . .
H00H H 0.040846 0.624652 0.255213 0.050 Uiso 1 1 calc R U . . .
C00P C 0.40651(19) 0.64329(16) 0.21601(11) 0.0259(6) Uani 1 1 d . . . . .
H00J H 0.381383 0.680507 0.241476 0.031 Uiso 1 1 calc R U . . .
H00K H 0.443973 0.677197 0.194776 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.1720(2) 0.64450(18) 0.09889(12) 0.0347(7) Uani 1 1 d . . . . .
H00L H 0.137740 0.599299 0.112384 0.052 Uiso 1 1 calc R U . . .
H00M H 0.201421 0.624796 0.068636 0.052 Uiso 1 1 calc R U . . .
H00O H 0.126595 0.688733 0.084731 0.052 Uiso 1 1 calc R U . . .
C00R C 0.2519(2) 0.67741(17) 0.14810(12) 0.0293(6) Uani 1 1 d . . . . .
C00S C 0.6145(2) 0.48026(19) 0.32038(14) 0.0372(7) Uani 1 1 d . . . . .
H00S H 0.660969 0.446205 0.343487 0.045 Uiso 1 1 calc R U . . .
C00T C 0.3574(2) 0.55503(17) 0.13096(11) 0.0281(6) Uani 1 1 d D . . . .
H00P H 0.425303 0.540036 0.146528 0.034 Uiso 1 1 calc R U . . .
H00Q H 0.355430 0.588507 0.096900 0.034 Uiso 1 1 calc R U . . .
C00U C 0.4913(2) 0.4226(2) 0.37210(13) 0.0398(8) Uani 1 1 d . . . . .
H00R H 0.476169 0.455571 0.402582 0.060 Uiso 1 1 calc R U . . .
H00T H 0.545233 0.385895 0.387221 0.060 Uiso 1 1 calc R U . . .
H00U H 0.434926 0.389958 0.354616 0.060 Uiso 1 1 calc R U . . .
C00V C -0.1260(2) 0.5003(2) 0.03564(14) 0.0450(9) Uani 1 1 d . . . . .
H00V H -0.186171 0.474404 0.039777 0.067 Uiso 1 1 calc R U . . .
H00W H -0.101056 0.471654 0.006549 0.067 Uiso 1 1 calc R U . . .
H00X H -0.138213 0.557884 0.024871 0.067 Uiso 1 1 calc R U . . .
C00W C 0.0100(2) 0.50967(18) 0.39333(14) 0.0354(7) Uani 1 1 d . . . . .
H00Y H 0.000050 0.497569 0.353166 0.053 Uiso 1 1 calc R U . . .
H H -0.051230 0.504416 0.405120 0.053 Uiso 1 1 calc R U . . .
HA H 0.056727 0.470966 0.414597 0.053 Uiso 1 1 calc R U . . .
C00X C 0.3525(2) 0.5255(2) 0.47353(14) 0.0442(8) Uani 1 1 d . . . . .
H00Z H 0.391768 0.530819 0.445384 0.066 Uiso 1 1 calc R U . . .
HB H 0.392843 0.534878 0.510996 0.066 Uiso 1 1 calc R U . . .
HC H 0.300543 0.566057 0.466059 0.066 Uiso 1 1 calc R U . . .
C00Y C 0.6437(2) 0.52999(19) 0.27953(14) 0.0381(8) Uani 1 1 d . . . . .
C00Z C 0.3419(2) 0.7146(2) 0.36594(14) 0.0432(8) Uani 1 1 d . . . . .
H00 H 0.382309 0.683284 0.396453 0.065 Uiso 1 1 calc R U . . .
HD H 0.371031 0.768466 0.363106 0.065 Uiso 1 1 calc R U . . .
HE H 0.336509 0.684910 0.330500 0.065 Uiso 1 1 calc R U . . .
C010 C 0.1482(3) 0.8053(2) 0.32768(15) 0.0510(9) Uani 1 1 d . . . . .
H01A H 0.130775 0.779157 0.290712 0.076 Uiso 1 1 calc R U . . .
H01B H 0.189214 0.852974 0.325700 0.076 Uiso 1 1 calc R U . . .
H01C H 0.089664 0.823119 0.339183 0.076 Uiso 1 1 calc R U . . .
C011 C 0.3602(2) 0.3122(2) 0.23394(14) 0.0450(8) Uani 1 1 d . . . . .
H01D H 0.362293 0.356402 0.261375 0.067 Uiso 1 1 calc R U . . .
H01E H 0.415756 0.275991 0.246163 0.067 Uiso 1 1 calc R U . . .
H01F H 0.300779 0.280670 0.230924 0.067 Uiso 1 1 calc R U . . .
C012 C 0.2017(2) 0.71072(19) 0.19438(13) 0.0390(7) Uani 1 1 d . . . . .
H01G H 0.150743 0.749230 0.177510 0.058 Uiso 1 1 calc R U . . .
H01H H 0.249152 0.738951 0.223357 0.058 Uiso 1 1 calc R U . . .
H01I H 0.173718 0.664907 0.211315 0.058 Uiso 1 1 calc R U . . .
C013 C 0.4005(2) 0.3403(2) 0.49508(15) 0.0515(9) Uani 1 1 d . . . . .
H01J H 0.373087 0.285574 0.497280 0.077 Uiso 1 1 calc R U . . .
H01K H 0.437215 0.356510 0.532257 0.077 Uiso 1 1 calc R U . . .
H01L H 0.443090 0.339356 0.468568 0.077 Uiso 1 1 calc R U . . .
C014 C 0.3633(2) 0.34979(17) 0.17554(13) 0.0329(7) Uani 1 1 d . . . . .
C015 C 0.4665(2) 0.38363(19) 0.17868(14) 0.0407(8) Uani 1 1 d . . . . .
H01M H 0.470776 0.405910 0.142040 0.061 Uiso 1 1 calc R U . . .
H01N H 0.513303 0.339175 0.188969 0.061 Uiso 1 1 calc R U . . .
H01O H 0.480316 0.427099 0.207014 0.061 Uiso 1 1 calc R U . . .
C016 C 0.2366(3) 0.7803(2) 0.45322(15) 0.0614(11) Uani 1 1 d . . . . .
H01P H 0.174477 0.795494 0.461323 0.092 Uiso 1 1 calc R U . . .
H01Q H 0.275850 0.829706 0.453224 0.092 Uiso 1 1 calc R U . . .
H01R H 0.270000 0.742227 0.481998 0.092 Uiso 1 1 calc R U . . .
C017 C 0.3051(2) 0.74911(18) 0.12453(14) 0.0417(8) Uani 1 1 d . . . . .
H01S H 0.344082 0.726620 0.099625 0.063 Uiso 1 1 calc R U . . .
H01T H 0.346865 0.778077 0.155761 0.063 Uiso 1 1 calc R U . . .
H01U H 0.257573 0.787402 0.103487 0.063 Uiso 1 1 calc R U . . .
C018 C 0.3443(3) 0.2803(2) 0.12965(16) 0.0516(9) Uani 1 1 d . . . . .
H01V H 0.283022 0.253263 0.129910 0.077 Uiso 1 1 calc R U . . .
H01W H 0.396495 0.239955 0.137865 0.077 Uiso 1 1 calc R U . . .
H01X H 0.341743 0.304512 0.092610 0.077 Uiso 1 1 calc R U . . .
C019 C -0.0453(2) 0.6924(2) 0.37640(15) 0.0463(9) Uani 1 1 d . . . . .
H01Y H -0.026306 0.748724 0.387572 0.070 Uiso 1 1 calc R U . . .
HF H -0.102459 0.677580 0.390441 0.070 Uiso 1 1 calc R U . . .
HG H -0.059968 0.688222 0.335371 0.070 Uiso 1 1 calc R U . . .
C01A C 0.0901(3) 0.3229(2) 0.30801(16) 0.0572(10) Uani 1 1 d . . . . .
H01Z H 0.040460 0.361643 0.313542 0.086 Uiso 1 1 calc R U . . .
HH H 0.060243 0.270204 0.295093 0.086 Uiso 1 1 calc R U . . .
HI H 0.123053 0.344712 0.279849 0.086 Uiso 1 1 calc R U . . .
C01B C 0.0813(3) 0.6321(2) 0.48687(14) 0.0499(9) Uani 1 1 d . . . . .
H01 H 0.030402 0.604643 0.501201 0.075 Uiso 1 1 calc R U . . .
HJ H 0.082030 0.690622 0.496177 0.075 Uiso 1 1 calc R U . . .
HK H 0.143649 0.607724 0.504075 0.075 Uiso 1 1 calc R U . . .
C01C C 0.2228(3) 0.4151(3) 0.52563(14) 0.0545(10) Uani 1 1 d . . . . .
H1 H 0.168342 0.452832 0.514839 0.082 Uiso 1 1 calc R U . . .
HL H 0.262422 0.431889 0.561913 0.082 Uiso 1 1 calc R U . . .
HM H 0.198721 0.359342 0.528634 0.082 Uiso 1 1 calc R U . . .
C01D C 0.2732(3) 0.2295(2) 0.36331(17) 0.0539(9) Uani 1 1 d . . . . .
H2 H 0.310732 0.253693 0.338244 0.081 Uiso 1 1 calc R U . . .
HN H 0.239573 0.180585 0.345614 0.081 Uiso 1 1 calc R U . . .
HO H 0.316352 0.214040 0.398822 0.081 Uiso 1 1 calc R U . . .
C01E C 0.7489(2) 0.5296(3) 0.27193(19) 0.0649(11) Uani 1 1 d . . . . .
H3 H 0.749292 0.535958 0.232067 0.097 Uiso 1 1 calc R U . . .
HP H 0.779613 0.477487 0.285656 0.097 Uiso 1 1 calc R U . . .
HQ H 0.784456 0.574984 0.293250 0.097 Uiso 1 1 calc R U . . .
C01F C 0.1133(3) 0.2577(2) 0.42804(17) 0.0616(11) Uani 1 1 d . . . . .
H4 H 0.158849 0.242296 0.462685 0.092 Uiso 1 1 calc R U . . .
HR H 0.079838 0.208602 0.410596 0.092 Uiso 1 1 calc R U . . .
HS H 0.066240 0.296631 0.436782 0.092 Uiso 1 1 calc R U . . .
C01G C 0.5672(3) 0.4939(3) 0.0492(2) 0.0729(12) Uiso 1 1 d . . . . .
C01H C 0.4754(3) 0.5758(3) -0.0240(2) 0.0807(13) Uiso 1 1 d . . . . .
H5 H 0.458146 0.627771 -0.040754 0.097 Uiso 1 1 calc R U . . .
Li1 Li 0.2792(3) 0.5122(3) 0.22569(18) 0.0265(10) Uani 1 1 d D . . . .
C01J C 0.5432(4) 0.5708(3) 0.0257(2) 0.0902(15) Uiso 1 1 d . . . . .
H6 H 0.573009 0.618809 0.043442 0.108 Uiso 1 1 calc R U . . .
C01K C 0.6381(7) 0.4917(6) 0.1033(4) 0.213(4) Uiso 1 1 d . . . . .
H7 H 0.641916 0.435902 0.118606 0.319 Uiso 1 1 calc R U . . .
HT H 0.618181 0.529548 0.129790 0.319 Uiso 1 1 calc R U . . .
HU H 0.701393 0.508070 0.097451 0.319 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
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
Si3 Nd1 Si2 85.06(2) . . ?
O1 Nd1 Si2 145.82(4) . . ?
O1 Nd1 Si3 107.60(5) . . ?
O1 Nd1 O2 77.03(6) . . ?
O1 Nd1 N3 119.78(7) . . ?
O1 Nd1 N4 112.33(7) . . ?
O1 Nd1 Li1 38.39(9) . . ?
O2 Nd1 Si2 111.95(5) . . ?
O2 Nd1 Si3 143.18(5) . . ?
O2 Nd1 N3 114.71(7) . . ?
O2 Nd1 N4 116.86(7) . . ?
O2 Nd1 Li1 38.66(9) . . ?
N3 Nd1 Si2 26.05(5) . . ?
N3 Nd1 Si3 95.01(5) . . ?
N3 Nd1 Li1 124.67(10) . . ?
N4 Nd1 Si2 93.37(6) . . ?
N4 Nd1 Si3 26.76(6) . . ?
N4 Nd1 N3 112.12(8) . . ?
N4 Nd1 Li1 123.21(10) . . ?
Li1 Nd1 Si2 139.29(9) . . ?
Li1 Nd1 Si3 135.64(9) . . ?
N3 Si2 Nd1 36.54(7) . . ?
N3 Si2 C00W 110.16(12) . . ?
N3 Si2 C019 113.11(13) . . ?
N3 Si2 C01B 114.18(13) . . ?
C00W Si2 Nd1 73.81(10) . . ?
C019 Si2 Nd1 129.82(11) . . ?
C019 Si2 C00W 107.45(15) . . ?
C01B Si2 Nd1 122.03(11) . . ?
C01B Si2 C00W 105.05(15) . . ?
C01B Si2 C019 106.37(16) . . ?
N4 Si3 Nd1 37.72(7) . . ?
N4 Si3 C00X 107.70(13) . . ?
N4 Si3 C013 114.11(15) . . ?
N4 Si3 C01C 114.89(14) . . ?
C00X Si3 Nd1 70.17(10) . . ?
C00X Si3 C013 108.78(16) . . ?
C013 Si3 Nd1 131.14(12) . . ?
C01C Si3 Nd1 122.35(12) . . ?
C01C Si3 C00X 105.60(17) . . ?
C01C Si3 C013 105.33(16) . . ?
N3 Si1 C00Z 109.33(12) . . ?
N3 Si1 C010 113.54(14) . . ?
N3 Si1 C016 113.32(14) . . ?
C010 Si1 C00Z 107.52(15) . . ?
C010 Si1 C016 107.09(17) . . ?
C016 Si1 C00Z 105.59(16) . . ?
N4 Si4 C01A 109.97(13) . . ?
N4 Si4 C01D 112.19(14) . . ?
N4 Si4 C01F 113.63(14) . . ?
C01D Si4 C01A 106.65(17) . . ?
C01F Si4 C01A 106.67(19) . . ?
C01F Si4 C01D 107.35(17) . . ?
C00C O1 Nd1 161.38(16) . . ?
C00C O1 Li1 104.0(2) . . ?
Li1 O1 Nd1 93.21(15) . . ?
C00E O2 Nd1 158.17(16) . . ?
C00E O2 Li1 105.9(2) . . ?
Li1 O2 Nd1 92.89(15) . . ?
C00P N1 C00R 109.30(19) . . ?
C00P N1 C00T 109.4(2) . . ?
C00P N1 Li1 99.79(19) . . ?
C00R N1 Li1 122.7(2) . . ?
C00T N1 C00R 113.9(2) . . ?
C00T N1 Li1 100.50(19) . . ?
Si2 N3 Nd1 117.40(11) . . ?
Si1 N3 Nd1 121.14(11) . . ?
Si1 N3 Si2 121.41(13) . . ?
Si3 N4 Nd1 115.51(11) . . ?
Si3 N4 Si4 123.41(13) . . ?
Si4 N4 Nd1 121.07(11) . . ?
C00L N2 C014 108.9(2) . . ?
C00L N2 Li1 100.38(19) . . ?
C00M N2 C00L 110.2(2) . . ?
C00M N2 C014 113.9(2) . . ?
C00M N2 Li1 100.70(19) . . ?
C014 N2 Li1 121.6(2) . . ?
O1 C00C C00J 121.0(2) . . ?
O1 C00C C00K 119.8(2) . . ?
O1 C00C Li1 45.28(14) . . ?
C00J C00C Li1 88.56(18) . . ?
C00K C00C C00J 119.2(2) . . ?
C00K C00C Li1 136.6(2) . . ?
C00E C1 C00O 120.1(2) . . ?
C00G C1 C00E 119.3(3) . . ?
C00G C1 C00O 120.6(3) . . ?
O2 C00E C1 119.6(2) . . ?
O2 C00E C00H 121.1(2) . . ?
O2 C00E Li1 44.20(14) . . ?
C1 C00E C00H 119.3(2) . . ?
C1 C00E Li1 138.8(2) . . ?
C00H C00E Li1 88.36(18) . . ?
C00G C00F C00V 120.8(3) . . ?
C00I C00F C00G 117.3(3) . . ?
C00I C00F C00V 121.9(3) . . ?
C1 C00G C00F 122.6(3) . . ?
C1 C00G H00G 118.7 . . ?
C00F C00G H00G 118.7 . . ?
C00E C00H C00L 122.9(2) . . ?
C00I C00H C00E 118.9(3) . . ?
C00I C00H C00L 118.1(2) . . ?
C00F C00I C00H 122.5(3) . . ?
C00F C00I H00I 118.8 . . ?
C00H C00I H00I 118.8 . . ?
C00C C00J C00P 122.7(2) . . ?
C00N C00J C00C 119.0(3) . . ?
C00N C00J C00P 118.2(2) . . ?
C00C C00K C00U 120.7(2) . . ?
C00S C00K C00C 119.2(3) . . ?
C00S C00K C00U 120.1(3) . . ?
N2 C00L C00H 117.1(2) . . ?
N2 C00L H00A 108.0 . . ?
N2 C00L H00B 108.0 . . ?
C00H C00L H00A 108.0 . . ?
C00H C00L H00B 108.0 . . ?
H00A C00L H00B 107.3 . . ?
N2 C00M H00C 108.8 . . ?
N2 C00M H00D 108.8 . . ?
N2 C00M C00T 114.0(2) . . ?
H00C C00M H00D 107.6 . . ?
C00T C00M H00C 108.8 . . ?
C00T C00M H00D 108.8 . . ?
C00J C00N H00N 118.6 . . ?
C00Y C00N C00J 122.9(3) . . ?
C00Y C00N H00N 118.6 . . ?
C1 C00O H00E 109.5 . . ?
C1 C00O H00F 109.5 . . ?
C1 C00O H00H 109.5 . . ?
H00E C00O H00F 109.5 . . ?
H00E C00O H00H 109.5 . . ?
H00F C00O H00H 109.5 . . ?
N1 C00P C00J 117.0(2) . . ?
N1 C00P H00J 108.0 . . ?
N1 C00P H00K 108.0 . . ?
N1 C00P Li1 48.29(14) . . ?
C00J C00P H00J 108.0 . . ?
C00J C00P H00K 108.0 . . ?
C00J C00P Li1 78.95(17) . . ?
H00J C00P H00K 107.3 . . ?
Li1 C00P H00J 94.8 . . ?
Li1 C00P H00K 152.7 . . ?
H00L C00Q H00M 109.5 . . ?
H00L C00Q H00O 109.5 . . ?
H00M C00Q H00O 109.5 . . ?
C00R C00Q H00L 109.5 . . ?
C00R C00Q H00M 109.5 . . ?
C00R C00Q H00O 109.5 . . ?
N1 C00R C00Q 110.6(2) . . ?
N1 C00R C012 107.9(2) . . ?
N1 C00R C017 112.9(2) . . ?
C00Q C00R C012 107.7(2) . . ?
C00Q C00R C017 107.7(2) . . ?
C012 C00R C017 109.9(2) . . ?
C00K C00S H00S 118.7 . . ?
C00Y C00S C00K 122.6(3) . . ?
C00Y C00S H00S 118.7 . . ?
N1 C00T C00M 113.6(2) . . ?
N1 C00T H00P 108.8 . . ?
N1 C00T H00Q 108.8 . . ?
C00M C00T H00P 108.8 . . ?
C00M C00T H00Q 108.8 . . ?
H00P C00T H00Q 107.7 . . ?
C00K C00U H00R 109.5 . . ?
C00K C00U H00T 109.5 . . ?
C00K C00U H00U 109.5 . . ?
H00R C00U H00T 109.5 . . ?
H00R C00U H00U 109.5 . . ?
H00T C00U H00U 109.5 . . ?
C00F C00V H00V 109.5 . . ?
C00F C00V H00W 109.5 . . ?
C00F C00V H00X 109.5 . . ?
H00V C00V H00W 109.5 . . ?
H00V C00V H00X 109.5 . . ?
H00W C00V H00X 109.5 . . ?
Si2 C00W H00Y 109.5 . . ?
Si2 C00W H 109.5 . . ?
Si2 C00W HA 109.5 . . ?
H00Y C00W H 109.5 . . ?
H00Y C00W HA 109.5 . . ?
H C00W HA 109.5 . . ?
Si3 C00X H00Z 109.5 . . ?
Si3 C00X HB 109.5 . . ?
Si3 C00X HC 109.5 . . ?
H00Z C00X HB 109.5 . . ?
H00Z C00X HC 109.5 . . ?
HB C00X HC 109.5 . . ?
C00N C00Y C00S 117.1(3) . . ?
C00N C00Y C01E 121.5(3) . . ?
C00S C00Y C01E 121.4(3) . . ?
Si1 C00Z H00 109.5 . . ?
Si1 C00Z HD 109.5 . . ?
Si1 C00Z HE 109.5 . . ?
H00 C00Z HD 109.5 . . ?
H00 C00Z HE 109.5 . . ?
HD C00Z HE 109.5 . . ?
Si1 C010 H01A 109.5 . . ?
Si1 C010 H01B 109.5 . . ?
Si1 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C014 C011 H01D 109.5 . . ?
C014 C011 H01E 109.5 . . ?
C014 C011 H01F 109.5 . . ?
C00R C012 H01G 109.5 . . ?
C00R C012 H01H 109.5 . . ?
C00R C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
Si3 C013 H01J 109.5 . . ?
Si3 C013 H01K 109.5 . . ?
Si3 C013 H01L 109.5 . . ?
H01J C013 H01K 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
N2 C014 C011 108.1(2) . . ?
N2 C014 C015 110.5(2) . . ?
N2 C014 C018 113.1(2) . . ?
C011 C014 C018 109.5(3) . . ?
C015 C014 C011 108.0(3) . . ?
C015 C014 C018 107.6(2) . . ?
C014 C015 H01M 109.5 . . ?
C014 C015 H01N 109.5 . . ?
C014 C015 H01O 109.5 . . ?
H01M C015 H01N 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
Si1 C016 H01P 109.5 . . ?
Si1 C016 H01Q 109.5 . . ?
Si1 C016 H01R 109.5 . . ?
H01P C016 H01Q 109.5 . . ?
H01P C016 H01R 109.5 . . ?
H01Q C016 H01R 109.5 . . ?
C00R C017 H01S 109.5 . . ?
C00R C017 H01T 109.5 . . ?
C00R C017 H01U 109.5 . . ?
H01S C017 H01T 109.5 . . ?
H01S C017 H01U 109.5 . . ?
H01T C017 H01U 109.5 . . ?
C014 C018 H01V 109.5 . . ?
C014 C018 H01W 109.5 . . ?
C014 C018 H01X 109.5 . . ?
H01V C018 H01W 109.5 . . ?
H01V C018 H01X 109.5 . . ?
H01W C018 H01X 109.5 . . ?
Si2 C019 H01Y 109.5 . . ?
Si2 C019 HF 109.5 . . ?
Si2 C019 HG 109.5 . . ?
H01Y C019 HF 109.5 . . ?
H01Y C019 HG 109.5 . . ?
HF C019 HG 109.5 . . ?
Si4 C01A H01Z 109.5 . . ?
Si4 C01A HH 109.5 . . ?
Si4 C01A HI 109.5 . . ?
H01Z C01A HH 109.5 . . ?
H01Z C01A HI 109.5 . . ?
HH C01A HI 109.5 . . ?
Si2 C01B H01 109.5 . . ?
Si2 C01B HJ 109.5 . . ?
Si2 C01B HK 109.5 . . ?
H01 C01B HJ 109.5 . . ?
H01 C01B HK 109.5 . . ?
HJ C01B HK 109.5 . . ?
Si3 C01C H1 109.5 . . ?
Si3 C01C HL 109.5 . . ?
Si3 C01C HM 109.5 . . ?
H1 C01C HL 109.5 . . ?
H1 C01C HM 109.5 . . ?
HL C01C HM 109.5 . . ?
Si4 C01D H2 109.5 . . ?
Si4 C01D HN 109.5 . . ?
Si4 C01D HO 109.5 . . ?
H2 C01D HN 109.5 . . ?
H2 C01D HO 109.5 . . ?
HN C01D HO 109.5 . . ?
C00Y C01E H3 109.5 . . ?
C00Y C01E HP 109.5 . . ?
C00Y C01E HQ 109.5 . . ?
H3 C01E HP 109.5 . . ?
H3 C01E HQ 109.5 . . ?
HP C01E HQ 109.5 . . ?
Si4 C01F H4 109.5 . . ?
Si4 C01F HR 109.5 . . ?
Si4 C01F HS 109.5 . . ?
H4 C01F HR 109.5 . . ?
H4 C01F HS 109.5 . . ?
HR C01F HS 109.5 . . ?
C01H C01G C01J 121.2(5) 3_665 . ?
C01H C01G C01K 122.0(6) 3_665 . ?
C01J C01G C01K 116.8(6) . . ?
C01G C01H H5 119.9 3_665 . ?
C01G C01H C01J 120.2(5) 3_665 . ?
C01J C01H H5 119.9 . . ?
O1 Li1 Nd1 48.40(11) . . ?
O1 Li1 O2 96.8(2) . . ?
O1 Li1 N1 106.2(2) . . ?
O1 Li1 N2 131.8(3) . . ?
O1 Li1 C00C 30.75(10) . . ?
O1 Li1 C00E 126.3(2) . . ?
O1 Li1 C00P 74.65(16) . . ?
O2 Li1 Nd1 48.45(11) . . ?
O2 Li1 N1 129.8(3) . . ?
O2 Li1 N2 105.7(2) . . ?
O2 Li1 C00C 127.1(2) . . ?
O2 Li1 C00E 29.92(10) . . ?
O2 Li1 C00P 139.8(2) . . ?
N1 Li1 Nd1 132.35(19) . . ?
N1 Li1 N2 91.24(18) . . ?
N1 Li1 C00C 87.35(17) . . ?
N1 Li1 C00E 109.0(2) . . ?
N1 Li1 C00P 31.92(10) . . ?
N2 Li1 Nd1 136.4(2) . . ?
N2 Li1 C00C 109.9(2) . . ?
N2 Li1 C00E 86.56(17) . . ?
N2 Li1 C00P 108.97(18) . . ?
C00C Li1 Nd1 78.97(13) . . ?
C00C Li1 C00E 156.9(2) . . ?
C00C Li1 C00P 56.77(12) . . ?
C00E Li1 Nd1 77.95(12) . . ?
C00E Li1 C00P 134.34(19) . . ?
C00P Li1 Nd1 111.00(15) . . ?
C01G C01J H6 120.7 . . ?
C01H C01J C01G 118.7(5) . . ?
C01H C01J H6 120.7 . . ?
C01G C01K H7 109.5 . . ?
C01G C01K HT 109.5 . . ?
C01G C01K HU 109.5 . . ?
H7 C01K HT 109.5 . . ?
H7 C01K HU 109.5 . . ?
HT C01K HU 109.5 . . ?
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
Nd1 Si2 3.4721(8) . ?
Nd1 Si3 3.4272(8) . ?
Nd1 O1 2.2713(17) . ?
Nd1 O2 2.2724(17) . ?
Nd1 N3 2.329(2) . ?
Nd1 N4 2.324(2) . ?
Nd1 Li1 3.033(4) . ?
Si2 N3 1.718(2) . ?
Si2 C00W 1.876(3) . ?
Si2 C019 1.873(3) . ?
Si2 C01B 1.872(3) . ?
Si3 N4 1.710(2) . ?
Si3 C00X 1.876(3) . ?
Si3 C013 1.877(3) . ?
Si3 C01C 1.875(3) . ?
Si1 N3 1.711(2) . ?
Si1 C00Z 1.883(3) . ?
Si1 C010 1.871(3) . ?
Si1 C016 1.876(3) . ?
Si4 N4 1.713(2) . ?
Si4 C01A 1.874(3) . ?
Si4 C01D 1.871(3) . ?
Si4 C01F 1.871(3) . ?
O1 C00C 1.357(3) . ?
O1 Li1 1.886(5) . ?
O2 C00E 1.357(3) . ?
O2 Li1 1.897(5) . ?
N1 C00P 1.497(3) . ?
N1 C00R 1.521(3) . ?
N1 C00T 1.502(3) . ?
N1 Li1 2.113(5) . ?
N2 C00L 1.501(3) . ?
N2 C00M 1.496(3) . ?
N2 C014 1.518(3) . ?
N2 Li1 2.118(5) . ?
C00C C00J 1.408(4) . ?
C00C C00K 1.407(4) . ?
C00C Li1 2.576(5) . ?
C1 C00E 1.402(4) . ?
C1 C00G 1.385(4) . ?
C1 C00O 1.497(4) . ?
C00E C00H 1.405(4) . ?
C00E Li1 2.617(5) . ?
C00F C00G 1.385(4) . ?
C00F C00I 1.384(4) . ?
C00F C00V 1.512(4) . ?
C00G H00G 0.9300 . ?
C00H C00I 1.396(4) . ?
C00H C00L 1.509(4) . ?
C00I H00I 0.9300 . ?
C00J C00N 1.391(4) . ?
C00J C00P 1.506(4) . ?
C00K C00S 1.389(4) . ?
C00K C00U 1.500(4) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00M H00C 0.9700 . ?
C00M H00D 0.9700 . ?
C00M C00T 1.543(4) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.384(4) . ?
C00O H00E 0.9600 . ?
C00O H00F 0.9600 . ?
C00O H00H 0.9600 . ?
C00P H00J 0.9700 . ?
C00P H00K 0.9700 . ?
C00P Li1 2.789(5) . ?
C00Q H00L 0.9600 . ?
C00Q H00M 0.9600 . ?
C00Q H00O 0.9600 . ?
C00Q C00R 1.527(4) . ?
C00R C012 1.529(4) . ?
C00R C017 1.537(4) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.387(4) . ?
C00T H00P 0.9700 . ?
C00T H00Q 0.9700 . ?
C00U H00R 0.9600 . ?
C00U H00T 0.9600 . ?
C00U H00U 0.9600 . ?
C00V H00V 0.9600 . ?
C00V H00W 0.9600 . ?
C00V H00X 0.9600 . ?
C00W H00Y 0.9600 . ?
C00W H 0.9600 . ?
C00W HA 0.9600 . ?
C00X H00Z 0.9600 . ?
C00X HB 0.9600 . ?
C00X HC 0.9600 . ?
C00Y C01E 1.520(4) . ?
C00Z H00 0.9600 . ?
C00Z HD 0.9600 . ?
C00Z HE 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C011 C014 1.529(4) . ?
C012 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 0.9600 . ?
C013 H01J 0.9600 . ?
C013 H01K 0.9600 . ?
C013 H01L 0.9600 . ?
C014 C015 1.525(4) . ?
C014 C018 1.543(4) . ?
C015 H01M 0.9600 . ?
C015 H01N 0.9600 . ?
C015 H01O 0.9600 . ?
C016 H01P 0.9600 . ?
C016 H01Q 0.9600 . ?
C016 H01R 0.9600 . ?
C017 H01S 0.9600 . ?
C017 H01T 0.9600 . ?
C017 H01U 0.9600 . ?
C018 H01V 0.9600 . ?
C018 H01W 0.9600 . ?
C018 H01X 0.9600 . ?
C019 H01Y 0.9600 . ?
C019 HF 0.9600 . ?
C019 HG 0.9600 . ?
C01A H01Z 0.9600 . ?
C01A HH 0.9600 . ?
C01A HI 0.9600 . ?
C01B H01 0.9600 . ?
C01B HJ 0.9600 . ?
C01B HK 0.9600 . ?
C01C H1 0.9600 . ?
C01C HL 0.9600 . ?
C01C HM 0.9600 . ?
C01D H2 0.9600 . ?
C01D HN 0.9600 . ?
C01D HO 0.9600 . ?
C01E H3 0.9600 . ?
C01E HP 0.9600 . ?
C01E HQ 0.9600 . ?
C01F H4 0.9600 . ?
C01F HR 0.9600 . ?
C01F HS 0.9600 . ?
C01G C01H 1.343(6) 3_665 ?
C01G C01J 1.361(6) . ?
C01G C01K 1.448(10) . ?
C01H H5 0.9300 . ?
C01H C01J 1.350(6) . ?
C01J H6 0.9300 . ?
C01K H7 0.9600 . ?
C01K HT 0.9600 . ?
C01K HU 0.9600 . ?
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
Nd1 Si2 N3 Si1 -177.5(2) . . . . ?
Nd1 Si3 N4 Si4 -179.3(2) . . . . ?
Nd1 O1 C00C C00J -152.7(4) . . . . ?
Nd1 O1 C00C C00K 29.1(6) . . . . ?
Nd1 O1 C00C Li1 156.8(5) . . . . ?
Nd1 O1 Li1 O2 -2.10(18) . . . . ?
Nd1 O1 Li1 N1 132.86(17) . . . . ?
Nd1 O1 Li1 N2 -120.3(3) . . . . ?
Nd1 O1 Li1 C00C -172.75(17) . . . . ?
Nd1 O1 Li1 C00E 3.6(3) . . . . ?
Nd1 O1 Li1 C00P 137.79(10) . . . . ?
Nd1 O2 C00E C1 17.2(6) . . . . ?
Nd1 O2 C00E C00H -163.5(3) . . . . ?
Nd1 O2 C00E Li1 148.3(5) . . . . ?
Nd1 O2 Li1 O1 2.10(18) . . . . ?
Nd1 O2 Li1 N1 -115.6(3) . . . . ?
Nd1 O2 Li1 N2 139.08(18) . . . . ?
Nd1 O2 Li1 C00C 8.1(3) . . . . ?
Nd1 O2 Li1 C00E -168.73(18) . . . . ?
Nd1 O2 Li1 C00P -72.1(3) . . . . ?
O1 C00C C00J C00N -178.5(2) . . . . ?
O1 C00C C00J C00P 5.2(4) . . . . ?
O1 C00C C00K C00S 179.0(2) . . . . ?
O1 C00C C00K C00U -0.4(4) . . . . ?
O2 C00E C00H C00I -177.4(2) . . . . ?
O2 C00E C00H C00L 7.3(4) . . . . ?
N2 C00M C00T N1 -54.1(3) . . . . ?
C00C O1 Li1 Nd1 172.75(17) . . . . ?
C00C O1 Li1 O2 170.65(19) . . . . ?
C00C O1 Li1 N1 -54.4(2) . . . . ?
C00C O1 Li1 N2 52.5(3) . . . . ?
C00C O1 Li1 C00E 176.3(2) . . . . ?
C00C O1 Li1 C00P -49.45(17) . . . . ?
C00C C00J C00N C00Y -0.1(4) . . . . ?
C00C C00J C00P N1 -66.4(3) . . . . ?
C00C C00J C00P Li1 -35.8(2) . . . . ?
C00C C00K C00S C00Y -0.8(4) . . . . ?
C1 C00E C00H C00I 1.9(4) . . . . ?
C1 C00E C00H C00L -173.5(2) . . . . ?
C00E O2 Li1 Nd1 168.73(18) . . . . ?
C00E O2 Li1 O1 170.83(19) . . . . ?
C00E O2 Li1 N1 53.1(3) . . . . ?
C00E O2 Li1 N2 -52.2(3) . . . . ?
C00E O2 Li1 C00C 176.8(2) . . . . ?
C00E O2 Li1 C00P 96.6(3) . . . . ?
C00E C1 C00G C00F 0.2(4) . . . . ?
C00E C00H C00I C00F 0.0(4) . . . . ?
C00E C00H C00L N2 -66.8(3) . . . . ?
C00G C1 C00E O2 177.3(2) . . . . ?
C00G C1 C00E C00H -1.9(4) . . . . ?
C00G C1 C00E Li1 124.4(3) . . . . ?
C00G C00F C00I C00H -1.7(4) . . . . ?
C00I C00F C00G C1 1.6(4) . . . . ?
C00I C00H C00L N2 117.9(3) . . . . ?
C00J C00C C00K C00S 0.8(4) . . . . ?
C00J C00C C00K C00U -178.6(2) . . . . ?
C00J C00N C00Y C00S 0.1(4) . . . . ?
C00J C00N C00Y C01E -179.7(3) . . . . ?
C00K C00C C00J C00N -0.3(4) . . . . ?
C00K C00C C00J C00P -176.6(2) . . . . ?
C00K C00S C00Y C00N 0.4(5) . . . . ?
C00K C00S C00Y C01E -179.9(3) . . . . ?
C00L N2 C00M C00T 140.8(2) . . . . ?
C00L N2 C014 C011 -68.6(3) . . . . ?
C00L N2 C014 C015 173.4(2) . . . . ?
C00L N2 C014 C018 52.7(3) . . . . ?
C00L C00H C00I C00F 175.5(2) . . . . ?
C00M N2 C00L C00H -63.2(3) . . . . ?
C00M N2 C014 C011 167.9(2) . . . . ?
C00M N2 C014 C015 49.9(3) . . . . ?
C00M N2 C014 C018 -70.8(3) . . . . ?
C00N C00J C00P N1 117.2(3) . . . . ?
C00N C00J C00P Li1 147.9(2) . . . . ?
C00O C1 C00E O2 -2.9(4) . . . . ?
C00O C1 C00E C00H 177.8(2) . . . . ?
C00O C1 C00E Li1 -55.8(4) . . . . ?
C00O C1 C00G C00F -179.6(3) . . . . ?
C00P N1 C00R C00Q 171.4(2) . . . . ?
C00P N1 C00R C012 -70.9(3) . . . . ?
C00P N1 C00R C017 50.7(3) . . . . ?
C00P N1 C00T C00M 141.4(2) . . . . ?
C00P C00J C00N C00Y 176.4(3) . . . . ?
C00R N1 C00P C00J 171.9(2) . . . . ?
C00R N1 C00P Li1 129.9(2) . . . . ?
C00R N1 C00T C00M -96.1(3) . . . . ?
C00T N1 C00P C00J -62.8(3) . . . . ?
C00T N1 C00P Li1 -104.9(2) . . . . ?
C00T N1 C00R C00Q 48.8(3) . . . . ?
C00T N1 C00R C012 166.4(2) . . . . ?
C00T N1 C00R C017 -71.9(3) . . . . ?
C00U C00K C00S C00Y 178.5(3) . . . . ?
C00V C00F C00G C1 -178.3(3) . . . . ?
C00V C00F C00I C00H 178.2(3) . . . . ?
C00W Si2 N3 Nd1 -6.15(17) . . . . ?
C00W Si2 N3 Si1 176.36(15) . . . . ?
C00X Si3 N4 Nd1 -5.97(17) . . . . ?
C00X Si3 N4 Si4 174.74(16) . . . . ?
C00Z Si1 N3 Nd1 -13.25(18) . . . . ?
C00Z Si1 N3 Si2 164.15(15) . . . . ?
C010 Si1 N3 Nd1 106.81(16) . . . . ?
C010 Si1 N3 Si2 -75.79(19) . . . . ?
C013 Si3 N4 Nd1 -126.84(14) . . . . ?
C013 Si3 N4 Si4 53.9(2) . . . . ?
C014 N2 C00L C00H 171.1(2) . . . . ?
C014 N2 C00M C00T -96.3(3) . . . . ?
C016 Si1 N3 Nd1 -130.72(17) . . . . ?
C016 Si1 N3 Si2 46.7(2) . . . . ?
C019 Si2 N3 Nd1 -126.42(15) . . . . ?
C019 Si2 N3 Si1 56.1(2) . . . . ?
C01A Si4 N4 Nd1 -15.2(2) . . . . ?
C01A Si4 N4 Si3 164.09(18) . . . . ?
C01B Si2 N3 Nd1 111.76(16) . . . . ?
C01B Si2 N3 Si1 -65.7(2) . . . . ?
C01C Si3 N4 Nd1 111.36(17) . . . . ?
C01C Si3 N4 Si4 -67.9(2) . . . . ?
C01D Si4 N4 Nd1 103.35(17) . . . . ?
C01D Si4 N4 Si3 -77.4(2) . . . . ?
C01F Si4 N4 Nd1 -134.64(17) . . . . ?
C01F Si4 N4 Si3 44.6(2) . . . . ?
C01G C01H C01J C01G 0.1(9) 3_665 . . . ?
C01H C01G C01J C01H -0.1(9) 3_665 . . . ?
Li1 O1 C00C C00J 50.5(3) . . . . ?
Li1 O1 C00C C00K -127.7(3) . . . . ?
Li1 O2 C00E C1 -131.1(2) . . . . ?
Li1 O2 C00E C00H 48.1(3) . . . . ?
Li1 N1 C00P C00J 42.1(3) . . . . ?
Li1 N1 C00R C00Q -72.6(3) . . . . ?
Li1 N1 C00R C012 45.1(3) . . . . ?
Li1 N1 C00R C017 166.7(2) . . . . ?
Li1 N1 C00T C00M 37.0(3) . . . . ?
Li1 N2 C00L C00H 42.3(3) . . . . ?
Li1 N2 C00M C00T 35.5(3) . . . . ?
Li1 N2 C014 C011 47.1(3) . . . . ?
Li1 N2 C014 C015 -70.8(3) . . . . ?
Li1 N2 C014 C018 168.5(2) . . . . ?
Li1 C00C C00J C00N -145.2(2) . . . . ?
Li1 C00C C00J C00P 38.5(3) . . . . ?
Li1 C00C C00K C00S 124.0(3) . . . . ?
Li1 C00C C00K C00U -55.3(4) . . . . ?
Li1 C00E C00H C00I -146.1(2) . . . . ?
Li1 C00E C00H C00L 38.6(3) . . . . ?
C01K C01G C01J C01H -178.2(6) . . . . ?
