#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016050.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_7016050
loop_
_publ_author_name
'Henke, Florian'
'Schenk, Christian'
'Schnepf, Andreas'
_publ_section_title
;
 [Si(SiMe(3))(3)](3)Ge(9)M(CO)(3)(-) (M = Cr, Mo, W): Coordination
 Chemistry with metalloid Clusters.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6704
_journal_page_last               6710
_journal_paper_doi               10.1039/c1dt10096c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C44.5 H119 Ge9 Li N4 O3 Si12 W'
_chemical_formula_weight         1939.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                   25.736(4)
_cell_length_b                   25.736(4)
_cell_length_c                   26.755(5)
_cell_measurement_reflns_used    46994
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      1.12
_cell_volume                     17721(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1474
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            106832
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    4.492
_exptl_absorpt_correction_T_max  0.3209
_exptl_absorpt_correction_T_min  0.1598
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             7768
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         14978
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0209P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                10377
_reflns_number_total             14978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10096c.txt
_cod_data_source_block           fh81tet
_cod_original_sg_symbol_H-M      P-42(1)c
_cod_original_formula_sum        'C44.50 H119 Ge9 Li N4 O3 Si12 W'
_cod_database_code               7016050
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.313239(14) 0.393640(13) 0.150057(17) 0.04178(9) Uani 1 1 d . . .
Ge2 Ge 0.21108(3) 0.35624(3) 0.15656(4) 0.0430(3) Uani 1 1 d . . .
Ge1 Ge 0.28862(4) 0.23050(4) 0.15739(5) 0.0573(3) Uani 1 1 d . . .
Ge3 Ge 0.30901(4) 0.34496(3) 0.24457(4) 0.0438(2) Uani 1 1 d . . .
Ge4 Ge 0.27695(4) 0.30813(4) 0.10050(4) 0.0461(3) Uani 1 1 d . . .
Ge6 Ge 0.24364(4) 0.41684(4) 0.22482(4) 0.0434(3) Uani 1 1 d . . .
Ge5 Ge 0.35682(4) 0.29984(4) 0.17214(4) 0.0474(3) Uani 1 1 d . . .
Ge7 Ge 0.19767(4) 0.25873(4) 0.17762(4) 0.0512(3) Uani 1 1 d . . .
Ge9 Ge 0.20699(4) 0.32153(4) 0.25286(4) 0.0487(3) Uani 1 1 d . . .
Ge8 Ge 0.27702(4) 0.24949(4) 0.24865(5) 0.0518(3) Uani 1 1 d . . .
Si2 Si 0.13006(10) 0.38597(10) 0.12209(11) 0.0457(7) Uani 1 1 d . . .
Si1 Si 0.30762(13) 0.14505(10) 0.12878(12) 0.0549(8) Uani 1 1 d . . .
Si3 Si 0.35291(11) 0.36145(11) 0.32188(12) 0.0527(7) Uani 1 1 d . A .
Si10 Si 0.13988(12) 0.47053(13) 0.08996(15) 0.0687(10) Uani 1 1 d . . .
Si11 Si 0.06541(11) 0.38794(13) 0.18481(14) 0.0623(9) Uani 1 1 d . . .
Si12 Si 0.10341(14) 0.33118(15) 0.05671(15) 0.0820(11) Uani 1 1 d . . .
Si20 Si 0.38317(17) 0.15121(13) 0.08019(17) 0.0933(14) Uani 1 1 d . . .
Si21 Si 0.23728(18) 0.12026(13) 0.07932(17) 0.0943(14) Uani 1 1 d . . .
Si22 Si 0.32350(12) 0.09271(11) 0.19839(13) 0.0610(9) Uani 1 1 d . . .
Si30 Si 0.41296(16) 0.29638(16) 0.34124(15) 0.0974(13) Uani 1 1 d D . .
Si31 Si 0.39546(14) 0.44177(14) 0.31526(15) 0.0794(10) Uani 1 1 d D . .
Si32 Si 0.29053(13) 0.36647(12) 0.38607(12) 0.0641(9) Uani 1 1 d . . .
O1 O 0.3188(3) 0.5121(3) 0.1754(3) 0.082(3) Uani 1 1 d . . .
O2 O 0.4329(3) 0.4058(3) 0.1366(4) 0.100(3) Uani 1 1 d . . .
O3 O 0.3025(3) 0.4303(3) 0.0396(3) 0.080(3) Uani 1 1 d . . .
C1 C 0.3146(4) 0.4663(4) 0.1666(4) 0.063(3) Uani 1 1 d . . .
C2 C 0.3866(5) 0.4001(4) 0.1414(4) 0.070(3) Uani 1 1 d . . .
C3 C 0.3063(4) 0.4144(4) 0.0832(5) 0.064(3) Uani 1 1 d . . .
C10C C 0.1765(6) 0.5123(4) 0.1320(7) 0.134(7) Uani 1 1 d . . .
H10A H 0.1798 0.5470 0.1171 0.200 Uiso 1 1 calc R . .
H10B H 0.2111 0.4976 0.1373 0.200 Uiso 1 1 calc R . .
H10C H 0.1583 0.5150 0.1640 0.200 Uiso 1 1 calc R . .
C10B C 0.0760(5) 0.4990(5) 0.0768(6) 0.090(4) Uani 1 1 d . . .
H10D H 0.0805 0.5341 0.0634 0.134 Uiso 1 1 calc R . .
H10E H 0.0557 0.5006 0.1077 0.134 Uiso 1 1 calc R . .
H10F H 0.0577 0.4775 0.0523 0.134 Uiso 1 1 calc R . .
C10A C 0.1741(6) 0.4693(7) 0.0283(7) 0.139(7) Uani 1 1 d . . .
H10G H 0.1778 0.5048 0.0157 0.208 Uiso 1 1 calc R . .
H10H H 0.1539 0.4486 0.0045 0.208 Uiso 1 1 calc R . .
H10I H 0.2086 0.4537 0.0325 0.208 Uiso 1 1 calc R . .
C11C C 0.0777(6) 0.4422(6) 0.2282(7) 0.141(7) Uani 1 1 d . . .
H11A H 0.0508 0.4427 0.2540 0.211 Uiso 1 1 calc R . .
H11B H 0.0771 0.4751 0.2097 0.211 Uiso 1 1 calc R . .
H11C H 0.1118 0.4377 0.2438 0.211 Uiso 1 1 calc R . .
C11B C 0.0624(4) 0.3295(5) 0.2229(6) 0.108(5) Uani 1 1 d . . .
H11D H 0.0350 0.3332 0.2481 0.162 Uiso 1 1 calc R . .
H11E H 0.0959 0.3242 0.2397 0.162 Uiso 1 1 calc R . .
H11F H 0.0548 0.2995 0.2016 0.162 Uiso 1 1 calc R . .
C11A C -0.0002(4) 0.3969(6) 0.1551(6) 0.111(5) Uani 1 1 d . . .
H11G H -0.0270 0.3978 0.1812 0.167 Uiso 1 1 calc R . .
H11H H -0.0072 0.3679 0.1323 0.167 Uiso 1 1 calc R . .
H11I H -0.0007 0.4296 0.1364 0.167 Uiso 1 1 calc R . .
C12B C 0.0474(5) 0.3585(6) 0.0231(5) 0.116(6) Uani 1 1 d . . .
H12A H 0.0372 0.3348 -0.0039 0.174 Uiso 1 1 calc R . .
H12B H 0.0570 0.3922 0.0088 0.174 Uiso 1 1 calc R . .
H12C H 0.0183 0.3630 0.0463 0.174 Uiso 1 1 calc R . .
C12A C 0.0841(6) 0.2668(5) 0.0839(6) 0.121(6) Uani 1 1 d . . .
H12D H 0.0728 0.2436 0.0569 0.182 Uiso 1 1 calc R . .
H12E H 0.0555 0.2719 0.1075 0.182 Uiso 1 1 calc R . .
H12F H 0.1138 0.2515 0.1013 0.182 Uiso 1 1 calc R . .
C12C C 0.1570(5) 0.3227(7) 0.0086(6) 0.130(7) Uani 1 1 d . . .
H12G H 0.1449 0.2997 -0.0181 0.195 Uiso 1 1 calc R . .
H12H H 0.1876 0.3074 0.0247 0.195 Uiso 1 1 calc R . .
H12I H 0.1662 0.3567 -0.0055 0.195 Uiso 1 1 calc R . .
C20C C 0.3850(6) 0.2098(5) 0.0413(6) 0.130(7) Uani 1 1 d . . .
H20A H 0.4172 0.2103 0.0218 0.195 Uiso 1 1 calc R . .
H20B H 0.3835 0.2407 0.0627 0.195 Uiso 1 1 calc R . .
H20C H 0.3551 0.2098 0.0185 0.195 Uiso 1 1 calc R . .
C20B C 0.3897(6) 0.0937(5) 0.0391(6) 0.116(6) Uani 1 1 d . . .
H20D H 0.4214 0.0968 0.0190 0.174 Uiso 1 1 calc R . .
H20E H 0.3595 0.0915 0.0168 0.174 Uiso 1 1 calc R . .
H20F H 0.3916 0.0622 0.0596 0.174 Uiso 1 1 calc R . .
C20A C 0.4423(5) 0.1543(5) 0.1208(6) 0.110(6) Uani 1 1 d . . .
H20G H 0.4734 0.1568 0.0998 0.166 Uiso 1 1 calc R . .
H20H H 0.4442 0.1228 0.1414 0.166 Uiso 1 1 calc R . .
H20I H 0.4401 0.1848 0.1426 0.166 Uiso 1 1 calc R . .
C21A C 0.1764(5) 0.1240(5) 0.1109(7) 0.138(8) Uani 1 1 d . . .
H21A H 0.1485 0.1131 0.0882 0.206 Uiso 1 1 calc R . .
H21B H 0.1701 0.1599 0.1216 0.206 Uiso 1 1 calc R . .
H21C H 0.1769 0.1011 0.1402 0.206 Uiso 1 1 calc R . .
C21C C 0.2446(6) 0.0531(5) 0.0559(6) 0.112(5) Uani 1 1 d . . .
H21D H 0.2144 0.0440 0.0354 0.169 Uiso 1 1 calc R . .
H21E H 0.2470 0.0291 0.0843 0.169 Uiso 1 1 calc R . .
H21F H 0.2762 0.0506 0.0357 0.169 Uiso 1 1 calc R . .
C21B C 0.2384(10) 0.1654(5) 0.0231(7) 0.205(12) Uani 1 1 d . . .
H21G H 0.2094 0.1568 0.0008 0.307 Uiso 1 1 calc R . .
H21H H 0.2713 0.1611 0.0051 0.307 Uiso 1 1 calc R . .
H21I H 0.2351 0.2015 0.0344 0.307 Uiso 1 1 calc R . .
C22A C 0.2662(5) 0.0867(5) 0.2365(5) 0.099(5) Uani 1 1 d . . .
H22A H 0.2738 0.0647 0.2654 0.148 Uiso 1 1 calc R . .
H22B H 0.2382 0.0710 0.2168 0.148 Uiso 1 1 calc R . .
H22C H 0.2553 0.1212 0.2479 0.148 Uiso 1 1 calc R . .
C22C C 0.3745(5) 0.1193(5) 0.2393(6) 0.097(5) Uani 1 1 d . . .
H22D H 0.3797 0.0960 0.2678 0.146 Uiso 1 1 calc R . .
H22E H 0.3640 0.1537 0.2513 0.146 Uiso 1 1 calc R . .
H22F H 0.4071 0.1223 0.2204 0.146 Uiso 1 1 calc R . .
C22B C 0.3440(5) 0.0276(4) 0.1757(6) 0.100(5) Uani 1 1 d . . .
H22G H 0.3510 0.0049 0.2043 0.151 Uiso 1 1 calc R . .
H22H H 0.3756 0.0311 0.1555 0.151 Uiso 1 1 calc R . .
H22I H 0.3163 0.0125 0.1553 0.151 Uiso 1 1 calc R . .
C30B C 0.4737(8) 0.3067(12) 0.3044(11) 0.109(10) Uiso 0.50 1 d PD A 1
H30A H 0.4989 0.2794 0.3126 0.164 Uiso 0.50 1 calc PR A 1
H30B H 0.4885 0.3407 0.3127 0.164 Uiso 0.50 1 calc PR A 1
H30C H 0.4657 0.3054 0.2686 0.164 Uiso 0.50 1 calc PR A 1
C30A C 0.3925(16) 0.2286(8) 0.3297(17) 0.164(17) Uiso 0.50 1 d PD A 1
H30D H 0.4207 0.2049 0.3389 0.246 Uiso 0.50 1 calc PR A 1
H30E H 0.3842 0.2242 0.2942 0.246 Uiso 0.50 1 calc PR A 1
H30F H 0.3617 0.2207 0.3499 0.246 Uiso 0.50 1 calc PR A 1
C30C C 0.4307(12) 0.2942(12) 0.4082(6) 0.103(11) Uiso 0.50 1 d PD A 1
H30G H 0.4557 0.2660 0.4138 0.154 Uiso 0.50 1 calc PR A 1
H30H H 0.3995 0.2879 0.4283 0.154 Uiso 0.50 1 calc PR A 1
H30I H 0.4463 0.3274 0.4180 0.154 Uiso 0.50 1 calc PR A 1
C31C C 0.3480(15) 0.4927(14) 0.2965(17) 0.14(2) Uiso 0.50 1 d PD A 1
H31A H 0.3658 0.5262 0.2937 0.207 Uiso 0.50 1 calc PR A 1
H31B H 0.3205 0.4952 0.3218 0.207 Uiso 0.50 1 calc PR A 1
H31C H 0.3326 0.4835 0.2642 0.207 Uiso 0.50 1 calc PR A 1
C31B C 0.4477(15) 0.4346(18) 0.2684(15) 0.19(2) Uiso 0.50 1 d PD A 1
H31D H 0.4660 0.4677 0.2646 0.290 Uiso 0.50 1 calc PR A 1
H31E H 0.4325 0.4245 0.2362 0.290 Uiso 0.50 1 calc PR A 1
H31F H 0.4722 0.4078 0.2794 0.290 Uiso 0.50 1 calc PR A 1
C31A C 0.4194(10) 0.4647(10) 0.3765(7) 0.089(8) Uiso 0.50 1 d PD A 1
H31G H 0.4370 0.4982 0.3723 0.133 Uiso 0.50 1 calc PR A 1
H31H H 0.4439 0.4393 0.3902 0.133 Uiso 0.50 1 calc PR A 1
H31I H 0.3901 0.4688 0.3995 0.133 Uiso 0.50 1 calc PR A 1
C30D C 0.3780(13) 0.2357(10) 0.3611(14) 0.126(12) Uiso 0.50 1 d PD A 2
H30J H 0.4034 0.2086 0.3691 0.188 Uiso 0.50 1 calc PR A 2
H30K H 0.3555 0.2238 0.3338 0.188 Uiso 0.50 1 calc PR A 2
H30L H 0.3568 0.2431 0.3907 0.188 Uiso 0.50 1 calc PR A 2
C30E C 0.4460(10) 0.2697(10) 0.2850(8) 0.100(9) Uiso 0.50 1 d PD A 2
H30M H 0.4706 0.2426 0.2952 0.150 Uiso 0.50 1 calc PR A 2
H30N H 0.4647 0.2976 0.2678 0.150 Uiso 0.50 1 calc PR A 2
H30O H 0.4201 0.2548 0.2623 0.150 Uiso 0.50 1 calc PR A 2
C30F C 0.4498(11) 0.3124(13) 0.3988(9) 0.104(11) Uiso 0.50 1 d PD A 2
H30P H 0.4746 0.2845 0.4060 0.157 Uiso 0.50 1 calc PR A 2
H30Q H 0.4256 0.3160 0.4269 0.157 Uiso 0.50 1 calc PR A 2
H30R H 0.4686 0.3451 0.3939 0.157 Uiso 0.50 1 calc PR A 2
C31D C 0.4474(9) 0.4436(11) 0.3637(9) 0.097(9) Uiso 0.50 1 d PD A 2
H31J H 0.4659 0.4768 0.3618 0.145 Uiso 0.50 1 calc PR A 2
H31K H 0.4718 0.4150 0.3580 0.145 Uiso 0.50 1 calc PR A 2
H31L H 0.4317 0.4399 0.3969 0.145 Uiso 0.50 1 calc PR A 2
C31E C 0.4338(8) 0.4500(9) 0.2565(7) 0.054(6) Uiso 0.50 1 d PD A 2
H31M H 0.4504 0.4843 0.2565 0.081 Uiso 0.50 1 calc PR A 2
H31N H 0.4106 0.4471 0.2276 0.081 Uiso 0.50 1 calc PR A 2
H31O H 0.4606 0.4230 0.2547 0.081 Uiso 0.50 1 calc PR A 2
C31F C 0.3475(10) 0.4965(9) 0.3137(13) 0.063(9) Uiso 0.50 1 d PD A 2
H31P H 0.3661 0.5296 0.3108 0.094 Uiso 0.50 1 calc PR A 2
H31Q H 0.3269 0.4964 0.3445 0.094 Uiso 0.50 1 calc PR A 2
H31R H 0.3244 0.4923 0.2848 0.094 Uiso 0.50 1 calc PR A 2
C32C C 0.2635(5) 0.3021(5) 0.3982(4) 0.086(4) Uani 1 1 d . A .
H32A H 0.2375 0.3044 0.4249 0.129 Uiso 1 1 calc R . .
H32B H 0.2914 0.2785 0.4085 0.129 Uiso 1 1 calc R . .
H32C H 0.2471 0.2888 0.3677 0.129 Uiso 1 1 calc R . .
C32B C 0.3202(6) 0.3924(6) 0.4430(4) 0.105(4) Uani 1 1 d . A .
H32D H 0.2940 0.3944 0.4695 0.157 Uiso 1 1 calc R . .
H32E H 0.3339 0.4273 0.4363 0.157 Uiso 1 1 calc R . .
H32F H 0.3486 0.3696 0.4536 0.157 Uiso 1 1 calc R . .
C32A C 0.2360(5) 0.4112(4) 0.3709(5) 0.085(4) Uani 1 1 d . A .
H32G H 0.2112 0.4117 0.3987 0.127 Uiso 1 1 calc R . .
H32H H 0.2184 0.3990 0.3405 0.127 Uiso 1 1 calc R . .
H32I H 0.2496 0.4463 0.3653 0.127 Uiso 1 1 calc R . .
C100 C 0.3032(6) 0.4256(7) -0.2034(5) 0.113(6) Uani 1 1 d . . .
H10J H 0.3061 0.4451 -0.2352 0.136 Uiso 1 1 calc R . .
H10K H 0.2771 0.3979 -0.2088 0.136 Uiso 1 1 calc R . .
C101 C 0.2838(6) 0.4581(7) -0.1692(6) 0.125(7) Uani 1 1 d . . .
H10L H 0.2468 0.4640 -0.1774 0.150 Uiso 1 1 calc R . .
H10M H 0.3019 0.4918 -0.1730 0.150 Uiso 1 1 calc R . .
C102 C 0.2416(5) 0.4165(6) -0.1017(8) 0.145(8) Uani 1 1 d . . .
H10N H 0.2447 0.4066 -0.0664 0.218 Uiso 1 1 calc R . .
H10O H 0.2375 0.3852 -0.1222 0.218 Uiso 1 1 calc R . .
H10P H 0.2113 0.4391 -0.1060 0.218 Uiso 1 1 calc R . .
C103 C 0.2898(5) 0.4893(6) -0.0861(6) 0.109(5) Uani 1 1 d . . .
H10Q H 0.2915 0.4794 -0.0508 0.164 Uiso 1 1 calc R . .
H10R H 0.2589 0.5108 -0.0918 0.164 Uiso 1 1 calc R . .
H10S H 0.3209 0.5091 -0.0950 0.164 Uiso 1 1 calc R . .
C104 C 0.3970(5) 0.4311(5) -0.2150(5) 0.094(4) Uani 1 1 d . . .
H10T H 0.3982 0.4652 -0.1987 0.141 Uiso 1 1 calc R . .
H10U H 0.3923 0.4356 -0.2511 0.141 Uiso 1 1 calc R . .
H10V H 0.4295 0.4124 -0.2086 0.141 Uiso 1 1 calc R . .
C105 C 0.3544(6) 0.3521(5) -0.2203(5) 0.107(5) Uani 1 1 d . . .
H10W H 0.3880 0.3353 -0.2141 0.161 Uiso 1 1 calc R . .
H10$ H 0.3501 0.3581 -0.2562 0.161 Uiso 1 1 calc R . .
H10 H 0.3263 0.3296 -0.2082 0.161 Uiso 1 1 calc R . .
C200 C 0.3925(9) 0.3379(9) -0.0355(9) 0.065(6) Uiso 0.50 1 d P B 1
H20J H 0.3733 0.3595 -0.0110 0.078 Uiso 0.50 1 calc PR B 1
H20K H 0.4046 0.3061 -0.0183 0.078 Uiso 0.50 1 calc PR B 1
C201 C 0.4386(8) 0.3679(7) -0.0556(9) 0.048(5) Uiso 0.50 1 d P B 1
H20L H 0.4644 0.3734 -0.0287 0.058 Uiso 0.50 1 calc PR B 1
H20M H 0.4555 0.3479 -0.0828 0.058 Uiso 0.50 1 calc PR B 1
C210 C 0.4112(8) 0.3182(9) -0.0632(9) 0.059(6) Uiso 0.50 1 d P B 2
H21J H 0.4351 0.3171 -0.0921 0.071 Uiso 0.50 1 calc PR B 2
H21K H 0.4166 0.2870 -0.0422 0.071 Uiso 0.50 1 calc PR B 2
C211 C 0.4178(11) 0.3672(9) -0.0336(9) 0.060(6) Uiso 0.50 1 d P B 2
H21L H 0.4500 0.3656 -0.0135 0.072 Uiso 0.50 1 calc PR B 2
H21M H 0.3880 0.3720 -0.0106 0.072 Uiso 0.50 1 calc PR B 2
C203 C 0.3624(6) 0.2790(5) -0.1104(6) 0.115(6) Uani 1 1 d . B .
H20N H 0.3924 0.2844 -0.1324 0.173 Uiso 1 1 calc R . .
H20O H 0.3311 0.2739 -0.1307 0.173 Uiso 1 1 calc R . .
H20P H 0.3683 0.2483 -0.0896 0.173 Uiso 1 1 calc R . .
C204 C 0.3130(5) 0.3157(5) -0.0460(5) 0.092(4) Uani 1 1 d . B .
H20Q H 0.3101 0.3460 -0.0239 0.138 Uiso 1 1 calc R . .
H20R H 0.3189 0.2844 -0.0258 0.138 Uiso 1 1 calc R . .
H20S H 0.2809 0.3117 -0.0652 0.138 Uiso 1 1 calc R . .
C205 C 0.4660(4) 0.4296(5) -0.1040(5) 0.096(5) Uani 1 1 d . B .
H20T H 0.4724 0.4015 -0.1280 0.144 Uiso 1 1 calc R . .
H20U H 0.4962 0.4335 -0.0821 0.144 Uiso 1 1 calc R . .
H20V H 0.4600 0.4621 -0.1221 0.144 Uiso 1 1 calc R . .
C206 C 0.4122(4) 0.4598(4) -0.0399(4) 0.064(3) Uani 1 1 d . B .
H20W H 0.3814 0.4525 -0.0196 0.096 Uiso 1 1 calc R . .
H20$ H 0.4070 0.4920 -0.0587 0.096 Uiso 1 1 calc R . .
H20 H 0.4425 0.4635 -0.0180 0.096 Uiso 1 1 calc R . .
C300 C 0.5000 0.0000 0.1160(10) 0.125(9) Uani 1 2 d S . .
H30S H 0.4763 0.0197 0.1382 0.150 Uiso 0.50 1 calc PR . .
H30T H 0.5237 -0.0197 0.1382 0.150 Uiso 0.50 1 calc PR . .
C301 C 0.5323(10) 0.0388(8) 0.0904(10) 0.191(13) Uani 1 1 d . . .
H30U H 0.5089 0.0592 0.0687 0.230 Uiso 1 1 calc R . .
H30V H 0.5560 0.0194 0.0680 0.230 Uiso 1 1 calc R . .
C302 C 0.5663(9) 0.0785(9) 0.1194(12) 0.213(14) Uani 1 1 d . . .
H30W H 0.5849 0.1007 0.0956 0.320 Uiso 1 1 calc R . .
H30$ H 0.5914 0.0598 0.1403 0.320 Uiso 1 1 calc R . .
H30 H 0.5439 0.1000 0.1407 0.320 Uiso 1 1 calc R . .
N1 N 0.2868(4) 0.4433(5) -0.1166(5) 0.081(3) Uani 1 1 d . . .
N2 N 0.3526(3) 0.4006(3) -0.1945(3) 0.055(2) Uani 1 1 d . . .
N3 N 0.3558(4) 0.3230(4) -0.0795(4) 0.073(3) Uani 1 1 d . . .
N4 N 0.4208(3) 0.4173(3) -0.0744(4) 0.064(3) Uani 1 1 d . . .
Li1 Li 0.3543(6) 0.3948(7) -0.1159(6) 0.049(4) Uani 1 1 d . B .
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
C3 W1 C2 87.3(5) . . ?
C3 W1 C1 86.8(4) . . ?
C2 W1 C1 85.7(4) . . ?
C3 W1 Ge5 119.9(3) . . ?
C2 W1 Ge5 72.3(3) . . ?
C1 W1 Ge5 143.5(3) . . ?
C3 W1 Ge4 74.6(3) . . ?
C2 W1 Ge4 110.4(3) . . ?
C1 W1 Ge4 154.3(3) . . ?
Ge5 W1 Ge4 62.15(3) . . ?
C3 W1 Ge6 124.7(3) . . ?
C2 W1 Ge6 135.5(4) . . ?
C1 W1 Ge6 68.5(3) . . ?
Ge5 W1 Ge6 107.61(3) . . ?
Ge4 W1 Ge6 107.75(3) . . ?
C3 W1 Ge2 93.9(3) . . ?
C2 W1 Ge2 164.6(3) . . ?
C1 W1 Ge2 109.7(3) . . ?
Ge5 W1 Ge2 93.92(3) . . ?
Ge4 W1 Ge2 55.50(3) . . ?
Ge6 W1 Ge2 54.48(3) . . ?
C3 W1 Ge3 167.6(3) . . ?
C2 W1 Ge3 100.7(3) . . ?
C1 W1 Ge3 103.1(3) . . ?
Ge5 W1 Ge3 55.19(3) . . ?
Ge4 W1 Ge3 93.67(3) . . ?
Ge6 W1 Ge3 54.56(3) . . ?
Ge2 W1 Ge3 75.88(3) . . ?
Si2 Ge2 Ge6 111.46(8) . . ?
Si2 Ge2 Ge4 119.96(9) . . ?
Ge6 Ge2 Ge4 119.68(5) . . ?
Si2 Ge2 Ge7 106.00(8) . . ?
Ge6 Ge2 Ge7 118.75(6) . . ?
Ge4 Ge2 Ge7 75.49(4) . . ?
Si2 Ge2 Ge9 115.64(8) . . ?
Ge6 Ge2 Ge9 62.33(4) . . ?
Ge4 Ge2 Ge9 114.65(5) . . ?
Ge7 Ge2 Ge9 58.22(4) . . ?
Si2 Ge2 W1 132.82(8) . . ?
Ge6 Ge2 W1 61.67(3) . . ?
Ge4 Ge2 W1 60.84(3) . . ?
Ge7 Ge2 W1 118.03(4) . . ?
Ge9 Ge2 W1 101.95(4) . . ?
Si1 Ge1 Ge8 121.18(9) . . ?
Si1 Ge1 Ge7 121.91(9) . . ?
Ge8 Ge1 Ge7 67.83(5) . . ?
Si1 Ge1 Ge4 124.11(9) . . ?
Ge8 Ge1 Ge4 114.70(5) . . ?
Ge7 Ge1 Ge4 77.90(4) . . ?
Si1 Ge1 Ge5 123.96(9) . . ?
Ge8 Ge1 Ge5 78.09(5) . . ?
Ge7 Ge1 Ge5 114.12(5) . . ?
Ge4 Ge1 Ge5 67.65(4) . . ?
Si3 Ge3 Ge6 111.16(8) . . ?
Si3 Ge3 Ge5 120.33(8) . . ?
Ge6 Ge3 Ge5 119.06(5) . . ?
Si3 Ge3 Ge8 106.34(8) . . ?
Ge6 Ge3 Ge8 119.05(5) . . ?
Ge5 Ge3 Ge8 75.87(4) . . ?
Si3 Ge3 Ge9 115.27(8) . . ?
Ge6 Ge3 Ge9 62.55(4) . . ?
Ge5 Ge3 Ge9 115.20(5) . . ?
Ge8 Ge3 Ge9 58.46(4) . . ?
Si3 Ge3 W1 132.57(8) . . ?
Ge6 Ge3 W1 61.25(3) . . ?
Ge5 Ge3 W1 60.48(3) . . ?
Ge8 Ge3 W1 118.05(5) . . ?
Ge9 Ge3 W1 102.12(4) . . ?
Ge1 Ge4 Ge2 96.16(5) . . ?
Ge1 Ge4 W1 107.66(5) . . ?
Ge2 Ge4 W1 63.65(3) . . ?
Ge1 Ge4 Ge5 56.25(4) . . ?
Ge2 Ge4 Ge5 96.91(5) . . ?
W1 Ge4 Ge5 58.80(3) . . ?
Ge2 Ge6 Ge3 85.50(4) . . ?
Ge2 Ge6 Ge9 62.17(4) . . ?
Ge3 Ge6 Ge9 61.36(4) . . ?
Ge2 Ge6 W1 63.85(3) . . ?
Ge3 Ge6 W1 64.19(3) . . ?
Ge9 Ge6 W1 103.27(4) . . ?
Ge1 Ge5 Ge3 95.96(5) . . ?
Ge1 Ge5 W1 107.74(4) . . ?
Ge3 Ge5 W1 64.33(3) . . ?
Ge1 Ge5 Ge4 56.10(4) . . ?
Ge3 Ge5 Ge4 97.42(5) . . ?
W1 Ge5 Ge4 59.05(3) . . ?
Ge1 Ge7 Ge9 105.17(5) . . ?
Ge1 Ge7 Ge2 96.26(4) . . ?
Ge9 Ge7 Ge2 63.48(4) . . ?
Ge1 Ge7 Ge8 56.05(4) . . ?
Ge9 Ge7 Ge8 57.21(4) . . ?
Ge2 Ge7 Ge8 97.62(4) . . ?
Ge8 Ge9 Ge7 65.43(4) . . ?
Ge8 Ge9 Ge3 58.65(4) . . ?
Ge7 Ge9 Ge3 99.51(5) . . ?
Ge8 Ge9 Ge2 99.59(5) . . ?
Ge7 Ge9 Ge2 58.30(4) . . ?
Ge3 Ge9 Ge2 79.17(4) . . ?
Ge8 Ge9 Ge6 113.00(5) . . ?
Ge7 Ge9 Ge6 112.22(5) . . ?
Ge3 Ge9 Ge6 56.09(3) . . ?
Ge2 Ge9 Ge6 55.51(4) . . ?
Ge1 Ge8 Ge9 105.35(6) . . ?
Ge1 Ge8 Ge3 96.07(5) . . ?
Ge9 Ge8 Ge3 62.88(4) . . ?
Ge1 Ge8 Ge7 56.11(4) . . ?
Ge9 Ge8 Ge7 57.37(4) . . ?
Ge3 Ge8 Ge7 97.03(5) . . ?
Si12 Si2 Si10 108.32(18) . . ?
Si12 Si2 Si11 109.64(17) . . ?
Si10 Si2 Si11 108.37(16) . . ?
Si12 Si2 Ge2 110.35(14) . . ?
Si10 Si2 Ge2 109.95(13) . . ?
Si11 Si2 Ge2 110.17(15) . . ?
Si21 Si1 Si22 115.51(17) . . ?
Si21 Si1 Si20 110.4(2) . . ?
Si22 Si1 Si20 109.65(18) . . ?
Si21 Si1 Ge1 106.02(15) . . ?
Si22 Si1 Ge1 108.22(15) . . ?
Si20 Si1 Ge1 106.64(14) . . ?
Si30 Si3 Si31 109.85(18) . . ?
Si30 Si3 Si32 109.18(18) . . ?
Si31 Si3 Si32 108.96(17) . . ?
Si30 Si3 Ge3 112.11(16) . . ?
Si31 Si3 Ge3 108.13(15) . . ?
Si32 Si3 Ge3 108.54(14) . . ?
C10C Si10 C10B 110.3(6) . . ?
C10C Si10 C10A 108.1(8) . . ?
C10B Si10 C10A 105.1(7) . . ?
C10C Si10 Si2 112.1(5) . . ?
C10B Si10 Si2 110.1(4) . . ?
C10A Si10 Si2 110.9(5) . . ?
C11B Si11 C11C 106.3(8) . . ?
C11B Si11 C11A 107.5(6) . . ?
C11C Si11 C11A 109.1(7) . . ?
C11B Si11 Si2 114.2(4) . . ?
C11C Si11 Si2 110.0(5) . . ?
C11A Si11 Si2 109.6(5) . . ?
C12B Si12 C12A 108.6(7) . . ?
C12B Si12 C12C 106.3(7) . . ?
C12A Si12 C12C 110.7(8) . . ?
C12B Si12 Si2 111.4(5) . . ?
C12A Si12 Si2 108.6(5) . . ?
C12C Si12 Si2 111.2(5) . . ?
C20C Si20 C20B 108.5(7) . . ?
C20C Si20 C20A 106.0(7) . . ?
C20B Si20 C20A 107.8(7) . . ?
C20C Si20 Si1 113.0(5) . . ?
C20B Si20 Si1 110.5(5) . . ?
C20A Si20 Si1 110.8(5) . . ?
C21A Si21 C21C 107.5(7) . . ?
C21A Si21 C21B 110.8(9) . . ?
C21C Si21 C21B 107.6(7) . . ?
C21A Si21 Si1 113.5(5) . . ?
C21C Si21 Si1 111.7(5) . . ?
C21B Si21 Si1 105.7(6) . . ?
C22A Si22 C22C 106.3(7) . . ?
C22A Si22 C22B 109.9(6) . . ?
C22C Si22 C22B 109.1(6) . . ?
C22A Si22 Si1 111.0(4) . . ?
C22C Si22 Si1 112.6(4) . . ?
C22B Si22 Si1 108.0(5) . . ?
C30A Si30 C30C 101.7(18) . . ?
C30A Si30 C30F 119.6(18) . . ?
C30C Si30 C30F 22.6(13) . . ?
C30A Si30 C30E 69.3(16) . . ?
C30C Si30 C30E 131.2(13) . . ?
C30F Si30 C30E 121.3(13) . . ?
C30A Si30 C30B 106.5(17) . . ?
C30C Si30 C30B 108.0(14) . . ?
C30F Si30 C30B 88.8(14) . . ?
C30E Si30 C30B 40.8(11) . . ?
C30A Si30 C30D 29.1(15) . . ?
C30C Si30 C30D 79.6(16) . . ?
C30F Si30 C30D 101.2(16) . . ?
C30E Si30 C30D 98.1(15) . . ?
C30B Si30 C30D 131.9(16) . . ?
C30A Si30 Si3 116.8(14) . . ?
C30C Si30 Si3 113.6(10) . . ?
C30F Si30 Si3 111.3(10) . . ?
C30E Si30 Si3 112.8(9) . . ?
C30B Si30 Si3 109.6(9) . . ?
C30D Si30 Si3 110.0(11) . . ?
C31A Si31 C31B 113.0(19) . . ?
C31A Si31 C31C 103.5(17) . . ?
C31B Si31 C31C 111(2) . . ?
C31A Si31 C31D 30.1(10) . . ?
C31B Si31 C31D 87.3(18) . . ?
C31C Si31 C31D 129.9(17) . . ?
C31A Si31 C31E 122.2(11) . . ?
C31B Si31 C31E 19.2(17) . . ?
C31C Si31 C31E 92.3(17) . . ?
C31D Si31 C31E 101.8(12) . . ?
C31A Si31 C31F 90.0(14) . . ?
C31B Si31 C31F 122.6(19) . . ?
C31C Si31 C31F 14(2) . . ?
C31D Si31 C31F 118.0(13) . . ?
C31E Si31 C31F 104.1(13) . . ?
C31A Si31 Si3 111.8(8) . . ?
C31B Si31 Si3 107.6(15) . . ?
C31C Si31 Si3 109.5(15) . . ?
C31D Si31 Si3 107.7(8) . . ?
C31E Si31 Si3 114.2(7) . . ?
C31F Si31 Si3 110.9(10) . . ?
C32C Si32 C32B 110.0(6) . . ?
C32C Si32 C32A 108.2(6) . . ?
C32B Si32 C32A 105.8(6) . . ?
C32C Si32 Si3 109.8(4) . . ?
C32B Si32 Si3 110.0(5) . . ?
C32A Si32 Si3 112.9(4) . . ?
O1 C1 W1 175.6(9) . . ?
O2 C2 W1 177.7(10) . . ?
O3 C3 W1 177.1(9) . . ?
C101 C100 N2 119.5(13) . . ?
C100 C101 N1 118.5(14) . . ?
C201 C200 N3 109.3(17) . . ?
C201 C200 Li1 74.6(12) . . ?
N3 C200 Li1 48.0(8) . . ?
N4 C201 C200 108.9(16) . . ?
N3 C210 C211 101.1(18) . . ?
C210 C211 N4 107.7(17) . . ?
C301 C300 C301 125(3) . 2_655 ?
C300 C301 C302 122(3) . . ?
C102 N1 C103 106.6(12) . . ?
C102 N1 C101 110.9(14) . . ?
C103 N1 C101 109.5(13) . . ?
C102 N1 Li1 112.5(10) . . ?
C103 N1 Li1 115.7(9) . . ?
C101 N1 Li1 101.7(9) . . ?
C105 N2 C100 109.7(11) . . ?
C105 N2 C104 104.9(10) . . ?
C100 N2 C104 112.3(10) . . ?
C105 N2 Li1 114.8(9) . . ?
C100 N2 Li1 102.4(9) . . ?
C104 N2 Li1 112.9(8) . . ?
C203 N3 C204 110.8(9) . . ?
C203 N3 C210 89.5(13) . . ?
C204 N3 C210 122.5(13) . . ?
C203 N3 C200 124.6(13) . . ?
C204 N3 C200 91.3(13) . . ?
C210 N3 C200 38.9(10) . . ?
C203 N3 Li1 116.0(10) . . ?
C204 N3 Li1 113.2(9) . . ?
C210 N3 Li1 103.1(10) . . ?
C200 N3 Li1 98.4(11) . . ?
C205 N4 C201 97.5(12) . . ?
C205 N4 C206 107.9(9) . . ?
C201 N4 C206 119.4(13) . . ?
C205 N4 C211 124.1(12) . . ?
C201 N4 C211 28.1(10) . . ?
C206 N4 C211 98.9(11) . . ?
C205 N4 Li1 115.0(9) . . ?
C201 N4 Li1 101.4(10) . . ?
C206 N4 Li1 114.6(8) . . ?
C211 N4 Li1 95.3(10) . . ?
N3 Li1 N2 121.9(9) . . ?
N3 Li1 N4 89.0(7) . . ?
N2 Li1 N4 121.3(8) . . ?
N3 Li1 N1 122.4(8) . . ?
N2 Li1 N1 86.2(8) . . ?
N4 Li1 N1 120.0(9) . . ?
N3 Li1 C200 33.6(6) . . ?
N2 Li1 C200 144.7(10) . . ?
N4 Li1 C200 56.9(7) . . ?
N1 Li1 C200 126.9(9) . . ?
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
W1 C3 1.876(14) . ?
W1 C2 1.910(13) . ?
W1 C1 1.922(12) . ?
W1 Ge5 2.7267(11) . ?
W1 Ge4 2.7337(11) . ?
W1 Ge6 2.7506(11) . ?
W1 Ge2 2.8053(10) . ?
W1 Ge3 2.8243(12) . ?
Ge2 Si2 2.405(3) . ?
Ge2 Ge6 2.5435(15) . ?
Ge2 Ge4 2.5799(14) . ?
Ge2 Ge7 2.5948(13) . ?
Ge2 Ge9 2.7291(17) . ?
Ge1 Si1 2.379(3) . ?
Ge1 Ge8 2.5081(18) . ?
Ge1 Ge7 2.5097(15) . ?
Ge1 Ge4 2.5293(15) . ?
Ge1 Ge5 2.5339(14) . ?
Ge3 Si3 2.395(3) . ?
Ge3 Ge6 2.5558(14) . ?
Ge3 Ge5 2.5727(15) . ?
Ge3 Ge8 2.5934(14) . ?
Ge3 Ge9 2.7029(14) . ?
Ge4 Ge5 2.8186(16) . ?
Ge6 Ge9 2.7331(14) . ?
Ge7 Ge9 2.5927(16) . ?
Ge7 Ge8 2.7999(17) . ?
Ge9 Ge8 2.5882(14) . ?
Si2 Si12 2.349(5) . ?
Si2 Si10 2.354(4) . ?
Si2 Si11 2.364(4) . ?
Si1 Si21 2.331(5) . ?
Si1 Si22 2.335(4) . ?
Si1 Si20 2.344(5) . ?
Si3 Si30 2.337(4) . ?
Si3 Si31 2.346(4) . ?
Si3 Si32 2.355(4) . ?
Si10 C10C 1.819(14) . ?
Si10 C10B 1.833(11) . ?
Si10 C10A 1.870(16) . ?
Si11 C11B 1.820(12) . ?
Si11 C11C 1.842(14) . ?
Si11 C11A 1.881(11) . ?
Si12 C12B 1.838(13) . ?
Si12 C12A 1.875(14) . ?
Si12 C12C 1.899(14) . ?
Si20 C20C 1.834(13) . ?
Si20 C20B 1.853(13) . ?
Si20 C20A 1.871(15) . ?
Si21 C21A 1.783(16) . ?
Si21 C21C 1.848(12) . ?
Si21 C21B 1.901(17) . ?
Si22 C22A 1.799(12) . ?
Si22 C22C 1.841(13) . ?
Si22 C22B 1.859(11) . ?
Si30 C30A 1.849(16) . ?
Si30 C30C 1.849(15) . ?
Si30 C30F 1.855(15) . ?
Si30 C30E 1.860(15) . ?
Si30 C30B 1.867(15) . ?
Si30 C30D 1.879(15) . ?
Si31 C31A 1.847(15) . ?
Si31 C31B 1.848(16) . ?
Si31 C31C 1.861(16) . ?
Si31 C31D 1.862(15) . ?
Si31 C31E 1.868(14) . ?
Si31 C31F 1.874(13) . ?
Si32 C32C 1.827(11) . ?
Si32 C32B 1.831(13) . ?
Si32 C32A 1.859(11) . ?
O1 C1 1.208(11) . ?
O2 C2 1.209(12) . ?
O3 C3 1.239(13) . ?
C100 C101 1.337(17) . ?
C100 N2 1.445(14) . ?
C101 N1 1.460(17) . ?
C102 N1 1.410(17) . ?
C103 N1 1.441(17) . ?
C104 N2 1.490(14) . ?
C105 N2 1.426(15) . ?
C200 C201 1.52(3) . ?
C200 N3 1.56(3) . ?
C200 Li1 2.78(3) . ?
C201 N4 1.44(2) . ?
C210 N3 1.50(2) . ?
C210 C211 1.50(3) . ?
C211 N4 1.69(3) . ?
C203 N3 1.411(16) . ?
C204 N3 1.434(14) . ?
C205 N4 1.441(14) . ?
C206 N4 1.450(12) . ?
C300 C301 1.47(2) . ?
C300 C301 1.47(2) 2_655 ?
C301 C302 1.55(3) . ?
N1 Li1 2.139(18) . ?
N2 Li1 2.107(18) . ?
N3 Li1 2.088(19) . ?
N4 Li1 2.122(17) . ?
