#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304748.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_4304748
loop_
_publ_author_name
'Meisu Zhou'
'Peng Li'
'Hongbo Tong'
'Yanping Song'
'Tao Gong'
'Jianping Guo'
'Linhong Weng'
'Diansheng Liu'
_publ_section_title
;
Syntheses of 2,4-Disubstituted 1,3,5-Triazapentadienyl Ligands Having Two
Guanidinato Moieties and Their Use in the Isolation of Copper(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1886
_journal_page_last               1888
_journal_paper_doi               10.1021/ic702322n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C36 H76 Li2 N10 Si4'
_chemical_formula_weight         775.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                95.286(4)
_cell_angle_beta                 96.090(3)
_cell_angle_gamma                119.674(2)
_cell_formula_units_Z            2
_cell_length_a                   11.568(2)
_cell_length_b                   11.673(3)
_cell_length_c                   20.572(4)
_cell_measurement_reflns_used    3599
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.593
_cell_measurement_theta_min      2.256
_cell_volume                     2366.1(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       ω
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11636
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        3.74
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.7354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8176
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0773
_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)+(0.0598P)²+1.0579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                6337
_reflns_number_total             8176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702322n-file003_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2366.2(9)
_cod_database_code               4304748
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
Si1 Si 0.27168(12) 0.29926(11) 0.37851(5) 0.0479(3) Uani 1 1 d . . .
Si2 Si -0.20419(11) 0.27686(10) 0.08362(5) 0.0428(3) Uani 1 1 d . . .
Si3 Si 0.40700(11) 0.51590(10) 0.15514(5) 0.0416(3) Uani 1 1 d . . .
Si4 Si -0.15171(11) 0.47490(10) 0.33949(5) 0.0475(3) Uani 1 1 d . . .
N1 N 0.1654(3) 0.2470(3) 0.30552(13) 0.0342(7) Uani 1 1 d . A .
N2 N -0.0592(3) 0.0725(3) 0.30124(14) 0.0357(7) Uani 1 1 d . . .
N3 N 0.0006(3) 0.2324(3) 0.22882(12) 0.0304(6) Uani 1 1 d . . .
N4 N -0.1250(3) 0.0476(3) 0.14137(13) 0.0359(7) Uani 1 1 d . . .
N5 N -0.1545(3) 0.2342(3) 0.15282(13) 0.0348(7) Uani 1 1 d . A .
N6 N 0.3267(3) 0.5534(3) 0.20963(13) 0.0351(7) Uani 1 1 d . A .
N7 N 0.2929(3) 0.7377(3) 0.20819(14) 0.0351(7) Uani 1 1 d . . .
N8 N 0.1579(3) 0.5491(3) 0.25709(13) 0.0320(7) Uani 1 1 d . . .
N9 N 0.1906(3) 0.7142(3) 0.34466(13) 0.0360(7) Uani 1 1 d . . .
N10 N -0.0257(3) 0.5328(3) 0.29533(13) 0.0350(7) Uani 1 1 d . A .
C1 C 0.4161(5) 0.4645(5) 0.3758(3) 0.0879(17) Uani 1 1 d . A .
H1A H 0.4602 0.4580 0.3392 0.132 Uiso 1 1 calc R . .
H1B H 0.4797 0.4964 0.4171 0.132 Uiso 1 1 calc R . .
H1C H 0.3846 0.5266 0.3695 0.132 Uiso 1 1 calc R . .
C2 C 0.3122(13) 0.1912(10) 0.4168(6) 0.095(4) Uani 0.521(10) 1 d PU A 1
H2A H 0.3299 0.2172 0.4646 0.143 Uiso 0.521(10) 1 calc PR A 1
H2B H 0.3919 0.1971 0.4025 0.143 Uiso 0.521(10) 1 calc PR A 1
H2C H 0.2370 0.1000 0.4044 0.143 Uiso 0.521(10) 1 calc PR A 1
C2' C 0.3722(11) 0.2030(11) 0.3730(7) 0.078(4) Uani 0.479(10) 1 d PU A 2
H2'A H 0.3879 0.1805 0.4161 0.117 Uiso 0.479(10) 1 calc PR A 2
H2'B H 0.4582 0.2597 0.3598 0.117 Uiso 0.479(10) 1 calc PR A 2
H2'C H 0.3198 0.1218 0.3406 0.117 Uiso 0.479(10) 1 calc PR A 2
C3 C 0.1846(12) 0.3600(11) 0.4398(5) 0.090(4) Uani 0.521(10) 1 d PU A 1
H3A H 0.1980 0.3374 0.4831 0.135 Uiso 0.521(10) 1 calc PR A 1
H3B H 0.0886 0.3162 0.4227 0.135 Uiso 0.521(10) 1 calc PR A 1
H3C H 0.2245 0.4561 0.4437 0.135 Uiso 0.521(10) 1 calc PR A 1
C3' C 0.2144(13) 0.2805(16) 0.4547(5) 0.100(5) Uani 0.479(10) 1 d PU A 2
H3'A H 0.2600 0.2463 0.4820 0.150 Uiso 0.479(10) 1 calc PR A 2
H3'B H 0.1177 0.2182 0.4469 0.150 Uiso 0.479(10) 1 calc PR A 2
H3'C H 0.2339 0.3665 0.4771 0.150 Uiso 0.479(10) 1 calc PR A 2
C4 C 0.0371(3) 0.1811(3) 0.27884(15) 0.0299(8) Uani 1 1 d . A .
C5 C -0.0265(4) -0.0122(3) 0.33703(18) 0.0417(9) Uani 1 1 d . . .
H5A H 0.0719 0.0302 0.3485 0.050 Uiso 1 1 calc R . .
H5B H -0.0609 -0.0982 0.3083 0.050 Uiso 1 1 calc R . .
C6 C -0.0871(4) -0.0363(4) 0.40011(19) 0.0532(11) Uani 1 1 d . . .
H6A H -0.0689 -0.0991 0.4212 0.064 Uiso 1 1 calc R . .
H6B H -0.0447 0.0481 0.4313 0.064 Uiso 1 1 calc R . .
C7 C -0.2372(4) -0.0925(4) 0.3846(2) 0.0593(12) Uani 1 1 d . . .
H7A H -0.2736 -0.1000 0.4259 0.071 Uiso 1 1 calc R . .
H7B H -0.2811 -0.1821 0.3581 0.071 Uiso 1 1 calc R . .
C8 C -0.2674(4) -0.0024(4) 0.3466(2) 0.0546(11) Uani 1 1 d . . .
H8A H -0.2328 0.0837 0.3753 0.066 Uiso 1 1 calc R . .
H8B H -0.3654 -0.0433 0.3340 0.066 Uiso 1 1 calc R . .
C9 C -0.2033(4) 0.0212(4) 0.28454(18) 0.0435(9) Uani 1 1 d . . .
H9A H -0.2460 -0.0630 0.2532 0.052 Uiso 1 1 calc R . .
H9B H -0.2185 0.0854 0.2631 0.052 Uiso 1 1 calc R . .
C10 C -0.0971(3) 0.1692(3) 0.17373(15) 0.0297(8) Uani 1 1 d . A .
C11 C -0.0415(4) -0.0109(4) 0.15541(18) 0.0472(10) Uani 1 1 d . A .
H11A H -0.0840 -0.0804 0.1827 0.057 Uiso 1 1 calc R . .
H11B H 0.0471 0.0582 0.1805 0.057 Uiso 1 1 calc R . .
C12 C -0.0237(5) -0.0706(5) 0.0926(2) 0.0646(13) Uani 1 1 d . . .
H12A H 0.0284 -0.1139 0.1033 0.077 Uiso 1 1 calc R A .
H12B H 0.0280 0.0008 0.0678 0.077 Uiso 1 1 calc R . .
C13 C -0.1586(5) -0.1729(5) 0.0492(2) 0.0680(13) Uani 1 1 d . A .
H13A H -0.1434 -0.2056 0.0073 0.082 Uiso 1 1 calc R . .
H13B H -0.2070 -0.2493 0.0717 0.082 Uiso 1 1 calc R . .
C14 C -0.2419(5) -0.1076(5) 0.0359(2) 0.0650(13) Uani 1 1 d . . .
H14A H -0.1994 -0.0401 0.0078 0.078 Uiso 1 1 calc R A .
H14B H -0.3322 -0.1753 0.0120 0.078 Uiso 1 1 calc R . .
C15 C -0.2548(4) -0.0429(4) 0.09877(19) 0.0503(10) Uani 1 1 d . A .
H15A H -0.2998 0.0070 0.0878 0.060 Uiso 1 1 calc R . .
H15B H -0.3119 -0.1126 0.1231 0.060 Uiso 1 1 calc R . .
C16 C -0.0862(17) 0.2879(16) 0.0226(7) 0.108(5) Uani 0.521(10) 1 d PU A 1
H16A H -0.1377 0.2531 -0.0221 0.162 Uiso 0.521(10) 1 calc PR A 1
H16B H -0.0451 0.2357 0.0338 0.162 Uiso 0.521(10) 1 calc PR A 1
H16C H -0.0162 0.3805 0.0253 0.162 Uiso 0.521(10) 1 calc PR A 1
C16' C -0.1602(14) 0.2340(14) 0.0062(5) 0.066(3) Uani 0.479(10) 1 d PU A 2
H16D H -0.2374 0.1990 -0.0292 0.099 Uiso 0.479(10) 1 calc PR A 2
H16E H -0.1351 0.1669 0.0109 0.099 Uiso 0.479(10) 1 calc PR A 2
H16F H -0.0848 0.3134 -0.0042 0.099 Uiso 0.479(10) 1 calc PR A 2
C17 C -0.3938(12) 0.2062(13) 0.0708(7) 0.075(4) Uani 0.521(10) 1 d PU A 1
H17A H -0.4312 0.1756 0.0239 0.112 Uiso 0.521(10) 1 calc PR A 1
H17B H -0.4119 0.2751 0.0875 0.112 Uiso 0.521(10) 1 calc PR A 1
H17C H -0.4351 0.1316 0.0946 0.112 Uiso 0.521(10) 1 calc PR A 1
C17' C -0.3799(15) 0.1622(16) 0.0432(8) 0.097(5) Uani 0.479(10) 1 d PU A 2
H17D H -0.3851 0.1521 -0.0046 0.146 Uiso 0.479(10) 1 calc PR A 2
H17E H -0.4356 0.1982 0.0557 0.146 Uiso 0.479(10) 1 calc PR A 2
H17F H -0.4119 0.0758 0.0569 0.146 Uiso 0.479(10) 1 calc PR A 2
C18 C -0.1253(14) 0.4659(14) 0.1017(8) 0.064(4) Uani 0.521(10) 1 d PU A 1
H18A H -0.1512 0.4961 0.0633 0.095 Uiso 0.521(10) 1 calc PR A 1
H18B H -0.0277 0.5082 0.1113 0.095 Uiso 0.521(10) 1 calc PR A 1
H18C H -0.1570 0.4898 0.1396 0.095 Uiso 0.521(10) 1 calc PR A 1
C18' C -0.1847(16) 0.4405(17) 0.1044(9) 0.073(5) Uani 0.479(10) 1 d PU A 2
H18D H -0.2229 0.4613 0.0662 0.109 Uiso 0.479(10) 1 calc PR A 2
H18E H -0.0894 0.5072 0.1173 0.109 Uiso 0.479(10) 1 calc PR A 2
H18F H -0.2313 0.4406 0.1409 0.109 Uiso 0.479(10) 1 calc PR A 2
C19 C 0.3384(5) 0.3323(4) 0.1471(2) 0.0730(15) Uani 1 1 d . A .
H19A H 0.3518 0.3099 0.1905 0.110 Uiso 1 1 calc R . .
H19B H 0.3850 0.3067 0.1178 0.110 Uiso 1 1 calc R . .
H19C H 0.2426 0.2848 0.1290 0.110 Uiso 1 1 calc R . .
C20 C 0.5915(5) 0.6013(5) 0.1887(3) 0.0772(14) Uani 1 1 d . A .
H20A H 0.6295 0.6974 0.1956 0.116 Uiso 1 1 calc R . .
H20B H 0.6361 0.5771 0.1574 0.116 Uiso 1 1 calc R . .
H20C H 0.6049 0.5737 0.2306 0.116 Uiso 1 1 calc R . .
C21 C 0.3834(6) 0.5511(5) 0.0701(2) 0.0828(16) Uani 1 1 d . A .
H21A H 0.2883 0.5179 0.0548 0.124 Uiso 1 1 calc R . .
H21B H 0.4147 0.5070 0.0405 0.124 Uiso 1 1 calc R . .
H21C H 0.4347 0.6469 0.0706 0.124 Uiso 1 1 calc R . .
C22 C 0.2628(3) 0.6153(3) 0.22410(16) 0.0322(8) Uani 1 1 d . A .
C23 C 0.4120(4) 0.8155(3) 0.17877(19) 0.0446(9) Uani 1 1 d . . .
H23A H 0.3872 0.7941 0.1303 0.054 Uiso 1 1 calc R . .
H23B H 0.4803 0.7918 0.1920 0.054 Uiso 1 1 calc R . .
C24 C 0.4705(4) 0.9641(3) 0.2009(2) 0.0492(10) Uani 1 1 d . . .
H24A H 0.5064 0.9871 0.2486 0.059 Uiso 1 1 calc R . .
H24B H 0.5456 1.0143 0.1778 0.059 Uiso 1 1 calc R . .
C25 C 0.3660(4) 1.0052(4) 0.1871(2) 0.0512(10) Uani 1 1 d . . .
H25A H 0.4052 1.1000 0.2053 0.061 Uiso 1 1 calc R . .
H25B H 0.3374 0.9928 0.1392 0.061 Uiso 1 1 calc R . .
C26 C 0.2459(4) 0.9209(4) 0.21863(19) 0.0474(10) Uani 1 1 d . . .
H26A H 0.1757 0.9433 0.2077 0.057 Uiso 1 1 calc R . .
H26B H 0.2732 0.9399 0.2669 0.057 Uiso 1 1 calc R . .
C27 C 0.1897(4) 0.7734(3) 0.19390(17) 0.0392(9) Uani 1 1 d . . .
H27A H 0.1129 0.7197 0.2154 0.047 Uiso 1 1 calc R . .
H27B H 0.1572 0.7534 0.1460 0.047 Uiso 1 1 calc R . .
C28 C 0.1050(3) 0.6008(3) 0.29936(15) 0.0306(8) Uani 1 1 d . A .
C29 C 0.3342(3) 0.7675(3) 0.36379(17) 0.0388(9) Uani 1 1 d . A .
H29A H 0.3844 0.8558 0.3508 0.047 Uiso 1 1 calc R . .
H29B H 0.3599 0.7084 0.3408 0.047 Uiso 1 1 calc R . .
C30 C 0.3701(4) 0.7795(4) 0.43827(18) 0.0498(10) Uani 1 1 d . . .
H30A H 0.3277 0.6900 0.4504 0.060 Uiso 1 1 calc R A .
H30B H 0.4683 0.8211 0.4510 0.060 Uiso 1 1 calc R . .
C31 C 0.3232(4) 0.8626(4) 0.47574(19) 0.0575(11) Uani 1 1 d . A .
H31A H 0.3736 0.9552 0.4680 0.069 Uiso 1 1 calc R . .
H31B H 0.3410 0.8628 0.5234 0.069 Uiso 1 1 calc R . .
C32 C 0.1728(4) 0.8054(4) 0.45279(18) 0.0502(10) Uani 1 1 d . . .
H32A H 0.1217 0.7174 0.4659 0.060 Uiso 1 1 calc R A .
H32B H 0.1451 0.8642 0.4742 0.060 Uiso 1 1 calc R . .
C33 C 0.1417(4) 0.7924(3) 0.37873(17) 0.0412(9) Uani 1 1 d . A .
H33A H 0.0438 0.7493 0.3645 0.049 Uiso 1 1 calc R . .
H33B H 0.1839 0.8817 0.3664 0.049 Uiso 1 1 calc R . .
C34 C -0.0906(16) 0.3924(14) 0.4046(8) 0.084(5) Uani 0.521(10) 1 d PU A 1
H34A H -0.1128 0.4091 0.4473 0.126 Uiso 0.521(10) 1 calc PR A 1
H34B H 0.0064 0.4310 0.4089 0.126 Uiso 0.521(10) 1 calc PR A 1
H34C H -0.1355 0.2968 0.3895 0.126 Uiso 0.521(10) 1 calc PR A 1
C34' C -0.1289(17) 0.4218(17) 0.4134(9) 0.081(5) Uani 0.479(10) 1 d PU A 2
H34D H -0.1670 0.4513 0.4463 0.121 Uiso 0.479(10) 1 calc PR A 2
H34E H -0.0331 0.4595 0.4291 0.121 Uiso 0.479(10) 1 calc PR A 2
H34F H -0.1738 0.3249 0.4061 0.121 Uiso 0.479(10) 1 calc PR A 2
C35 C -0.1931(16) 0.5825(15) 0.3860(7) 0.086(5) Uani 0.521(10) 1 d PU A 1
H35A H -0.2151 0.5525 0.4278 0.129 Uiso 0.521(10) 1 calc PR A 1
H35B H -0.2703 0.5803 0.3609 0.129 Uiso 0.521(10) 1 calc PR A 1
H35C H -0.1165 0.6732 0.3945 0.129 Uiso 0.521(10) 1 calc PR A 1
C35' C -0.2069(13) 0.6065(13) 0.3580(7) 0.054(3) Uani 0.479(10) 1 d PU A 2
H35D H -0.2430 0.5958 0.3989 0.081 Uiso 0.479(10) 1 calc PR A 2
H35E H -0.2757 0.5931 0.3218 0.081 Uiso 0.479(10) 1 calc PR A 2
H35F H -0.1293 0.6959 0.3624 0.081 Uiso 0.479(10) 1 calc PR A 2
C36 C -0.3028(4) 0.3344(4) 0.2849(2) 0.0761(15) Uani 1 1 d . A .
H36A H -0.3330 0.3678 0.2494 0.114 Uiso 1 1 calc R . .
H36B H -0.3743 0.2916 0.3105 0.114 Uiso 1 1 calc R . .
H36C H -0.2805 0.2699 0.2662 0.114 Uiso 1 1 calc R . .
Li2 Li 0.1959(6) 0.3935(5) 0.2500(3) 0.0375(14) Uani 1 1 d . A .
Li1 Li -0.0361(6) 0.3890(5) 0.2266(3) 0.0377(14) Uani 1 1 d . A .
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'
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
N1 Si1 C3' 122.4(4) . . ?
N1 Si1 C2 121.8(4) . . ?
C3' Si1 C2 70.9(7) . . ?
N1 Si1 C1 107.81(18) . . ?
C3' Si1 C1 115.1(5) . . ?
C2 Si1 C1 115.3(4) . . ?
N1 Si1 C2' 105.6(4) . . ?
C3' Si1 C2' 106.4(6) . . ?
C2 Si1 C2' 35.9(5) . . ?
C1 Si1 C2' 95.7(4) . . ?
N1 Si1 C3 103.7(4) . . ?
C3' Si1 C3 36.6(5) . . ?
C2 Si1 C3 107.4(6) . . ?
C1 Si1 C3 97.3(4) . . ?
C2' Si1 C3 142.4(5) . . ?
N1 Si1 Li2 36.02(14) . . ?
C3' Si1 Li2 133.2(6) . . ?
C2 Si1 Li2 150.8(5) . . ?
C1 Si1 Li2 73.19(18) . . ?
C2' Si1 Li2 118.9(5) . . ?
C3 Si1 Li2 98.6(5) . . ?
N5 Si2 C18' 108.9(6) . . ?
N5 Si2 C16' 118.1(4) . . ?
C18' Si2 C16' 119.6(8) . . ?
N5 Si2 C17' 115.1(5) . . ?
C18' Si2 C17' 107.3(7) . . ?
C16' Si2 C17' 85.5(8) . . ?
N5 Si2 C17 109.8(4) . . ?
C18' Si2 C17 87.2(6) . . ?
C16' Si2 C17 108.7(7) . . ?
C17' Si2 C17 25.1(5) . . ?
N5 Si2 C18 106.0(5) . . ?
C18' Si2 C18 18.7(7) . . ?
C16' Si2 C18 108.2(7) . . ?
C17' Si2 C18 123.3(6) . . ?
C17 Si2 C18 105.4(6) . . ?
N5 Si2 C16 107.5(5) . . ?
C18' Si2 C16 108.5(8) . . ?
C16' Si2 C16 23.9(5) . . ?
C17' Si2 C16 109.3(9) . . ?
C17 Si2 C16 131.7(7) . . ?
C18 Si2 C16 92.6(7) . . ?
N5 Si2 Li1 36.03(14) . . ?
C18' Si2 Li1 74.7(6) . . ?
C16' Si2 Li1 130.7(4) . . ?
C17' Si2 Li1 138.6(6) . . ?
C17 Si2 Li1 119.5(4) . . ?
C18 Si2 Li1 69.9(5) . . ?
C16 Si2 Li1 108.8(5) . . ?
N6 Si3 C21 116.39(19) . . ?
N6 Si3 C19 106.48(17) . . ?
C21 Si3 C19 106.7(2) . . ?
N6 Si3 C20 110.32(19) . . ?
C21 Si3 C20 109.1(2) . . ?
C19 Si3 C20 107.4(2) . . ?
N6 Si3 Li2 36.62(13) . . ?
C21 Si3 Li2 129.7(2) . . ?
C19 Si3 Li2 69.91(17) . . ?
C20 Si3 Li2 119.90(19) . . ?
N10 Si4 C34' 118.9(5) . . ?
N10 Si4 C35 122.5(5) . . ?
C34' Si4 C35 86.9(7) . . ?
N10 Si4 C36 107.44(17) . . ?
C34' Si4 C36 108.1(6) . . ?
C35 Si4 C36 111.4(5) . . ?
N10 Si4 C35' 110.4(4) . . ?
C34' Si4 C35' 107.8(6) . . ?
C35 Si4 C35' 20.9(5) . . ?
C36 Si4 C35' 102.9(4) . . ?
N10 Si4 C34 101.8(5) . . ?
C34' Si4 C34 20.6(7) . . ?
C35 Si4 C34 106.6(6) . . ?
C36 Si4 C34 105.6(5) . . ?
C35' Si4 C34 127.4(6) . . ?
N10 Si4 Li1 36.71(14) . . ?
C34' Si4 Li1 113.5(5) . . ?
C35 Si4 Li1 155.8(5) . . ?
C36 Si4 Li1 75.89(18) . . ?
C35' Si4 Li1 136.9(4) . . ?
C34 Si4 Li1 92.9(5) . . ?
C4 N1 Si1 142.8(2) . . ?
C4 N1 Li2 89.5(3) . . ?
Si1 N1 Li2 115.1(2) . . ?
C4 N2 C5 122.2(3) . . ?
C4 N2 C9 123.8(3) . . ?
C5 N2 C9 113.6(3) . . ?
C10 N3 C4 130.2(3) . . ?
C10 N3 Li2 135.6(3) . . ?
C4 N3 Li2 87.3(2) . . ?
C10 N3 Li1 86.3(2) . . ?
C4 N3 Li1 133.6(3) . . ?
Li2 N3 Li1 79.6(2) . . ?
C10 N4 C11 123.7(3) . . ?
C10 N4 C15 121.0(3) . . ?
C11 N4 C15 114.4(3) . . ?
C10 N5 Si2 142.5(2) . . ?
C10 N5 Li1 90.5(3) . . ?
Si2 N5 Li1 114.4(2) . . ?
C22 N6 Si3 147.9(2) . . ?
C22 N6 Li2 90.3(3) . . ?
Si3 N6 Li2 114.1(2) . . ?
C22 N7 C27 122.2(3) . . ?
C22 N7 C23 120.7(3) . . ?
C27 N7 C23 112.7(3) . . ?
C22 N8 C28 128.8(3) . . ?
C22 N8 Li1 132.7(3) . . ?
C28 N8 Li1 86.8(2) . . ?
C22 N8 Li2 88.0(2) . . ?
C28 N8 Li2 137.0(3) . . ?
Li1 N8 Li2 79.9(2) . . ?
C28 N9 C29 124.9(3) . . ?
C28 N9 C33 121.4(3) . . ?
C29 N9 C33 113.6(3) . . ?
C28 N10 Si4 144.4(3) . . ?
C28 N10 Li1 89.6(3) . . ?
Si4 N10 Li1 113.8(2) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C2' H2'A 109.5 . . ?
Si1 C2' H2'B 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
Si1 C2' H2'C 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C3' H3'A 109.5 . . ?
Si1 C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
Si1 C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
N1 C4 N3 115.9(3) . . ?
N1 C4 N2 123.7(3) . . ?
N3 C4 N2 120.3(3) . . ?
N1 C4 Li2 57.8(2) . . ?
N3 C4 Li2 58.4(2) . . ?
N2 C4 Li2 170.8(3) . . ?
N2 C5 C6 111.8(3) . . ?
N2 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C5 110.5(3) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 110.1(3) . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 111.6(3) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 C8 110.5(3) . . ?
N2 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N5 C10 N3 116.0(3) . . ?
N5 C10 N4 123.6(3) . . ?
N3 C10 N4 120.3(3) . . ?
N5 C10 Li1 56.7(2) . . ?
N3 C10 Li1 59.3(2) . . ?
N4 C10 Li1 176.3(3) . . ?
N4 C11 C12 110.7(3) . . ?
N4 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 112.0(4) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 109.1(4) . . ?
C14 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C13 111.7(3) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
N4 C15 C14 112.9(3) . . ?
N4 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
N4 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C16' H16D 109.5 . . ?
Si2 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
Si2 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C17' H17D 109.5 . . ?
Si2 C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
Si2 C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C18' H18D 109.5 . . ?
Si2 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
Si2 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 N8 115.2(3) . . ?
N6 C22 N7 124.8(3) . . ?
N8 C22 N7 119.9(3) . . ?
N6 C22 Li2 57.4(2) . . ?
N8 C22 Li2 57.9(2) . . ?
N7 C22 Li2 176.8(3) . . ?
N7 C23 C24 110.7(3) . . ?
N7 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 112.1(3) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 109.1(3) . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C25 C26 C27 110.3(3) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N7 C27 C26 110.8(3) . . ?
N7 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N10 C28 N8 116.2(3) . . ?
N10 C28 N9 124.4(3) . . ?
N8 C28 N9 119.3(3) . . ?
N10 C28 Li1 57.7(2) . . ?
N8 C28 Li1 58.6(2) . . ?
N9 C28 Li1 173.7(3) . . ?
N9 C29 C30 110.2(3) . . ?
N9 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
N9 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C29 111.3(3) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 110.1(3) . . ?
C30 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C31 110.4(3) . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N9 C33 C32 111.7(3) . . ?
N9 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
N9 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C34' H34D 109.5 . . ?
Si4 C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
Si4 C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si4 C35' H35D 109.5 . . ?
Si4 C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
Si4 C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 Li2 N6 149.0(3) . . ?
N1 Li2 N3 66.9(2) . . ?
N6 Li2 N3 140.4(3) . . ?
N1 Li2 N8 134.1(3) . . ?
N6 Li2 N8 66.38(19) . . ?
N3 Li2 N8 100.1(3) . . ?
N1 Li2 C4 32.72(13) . . ?
N6 Li2 C4 169.6(3) . . ?
N3 Li2 C4 34.31(13) . . ?
N8 Li2 C4 120.0(3) . . ?
N1 Li2 C22 159.2(3) . . ?
N6 Li2 C22 32.28(13) . . ?
N3 Li2 C22 124.4(3) . . ?
N8 Li2 C22 34.12(13) . . ?
C4 Li2 C22 153.1(3) . . ?
N1 Li2 Li1 106.7(3) . . ?
N6 Li2 Li1 104.0(3) . . ?
N3 Li2 Li1 50.36(19) . . ?
N8 Li2 Li1 50.01(19) . . ?
C4 Li2 Li1 77.4(2) . . ?
C22 Li2 Li1 76.5(2) . . ?
N1 Li2 Si3 128.9(3) . . ?
N6 Li2 Si3 29.32(11) . . ?
N3 Li2 Si3 129.4(2) . . ?
N8 Li2 Si3 94.1(2) . . ?
C4 Li2 Si3 141.4(2) . . ?
C22 Li2 Si3 60.41(14) . . ?
Li1 Li2 Si3 119.5(2) . . ?
N1 Li2 Si1 28.89(12) . . ?
N6 Li2 Si1 125.8(3) . . ?
N3 Li2 Si1 93.4(2) . . ?
N8 Li2 Si1 120.8(2) . . ?
C4 Li2 Si1 59.47(14) . . ?
C22 Li2 Si1 131.8(2) . . ?
Li1 Li2 Si1 120.5(2) . . ?
Si3 Li2 Si1 119.80(19) . . ?
N5 Li1 N10 146.0(3) . . ?
N5 Li1 N8 142.9(3) . . ?
N10 Li1 N8 67.2(2) . . ?
N5 Li1 N3 67.16(19) . . ?
N10 Li1 N3 135.7(3) . . ?
N8 Li1 N3 99.9(3) . . ?
N5 Li1 C10 32.80(13) . . ?
N10 Li1 C10 158.5(3) . . ?
N8 Li1 C10 125.9(3) . . ?
N3 Li1 C10 34.37(13) . . ?
N5 Li1 C28 168.9(3) . . ?
N10 Li1 C28 32.67(13) . . ?
N8 Li1 C28 34.56(13) . . ?
N3 Li1 C28 121.8(3) . . ?
C10 Li1 C28 155.5(3) . . ?
N5 Li1 Li2 106.1(3) . . ?
N10 Li1 Li2 107.6(3) . . ?
N8 Li1 Li2 50.13(19) . . ?
N3 Li1 Li2 50.04(19) . . ?
C10 Li1 Li2 77.9(2) . . ?
C28 Li1 Li2 78.5(2) . . ?
N5 Li1 Si2 29.54(12) . . ?
N10 Li1 Si2 128.4(3) . . ?
N8 Li1 Si2 128.4(2) . . ?
N3 Li1 Si2 93.54(19) . . ?
C10 Li1 Si2 60.15(14) . . ?
C28 Li1 Si2 139.4(2) . . ?
Li2 Li1 Si2 118.2(2) . . ?
N5 Li1 Si4 122.4(3) . . ?
N10 Li1 Si4 29.53(12) . . ?
N8 Li1 Si4 94.20(19) . . ?
N3 Li1 Si4 121.9(2) . . ?
C10 Li1 Si4 130.0(2) . . ?
C28 Li1 Si4 60.21(14) . . ?
Li2 Li1 Si4 121.9(2) . . ?
Si2 Li1 Si4 119.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.684(3) . ?
Si1 C3' 1.755(11) . ?
Si1 C2 1.767(9) . ?
Si1 C1 1.834(5) . ?
Si1 C2' 1.981(10) . ?
Si1 C3 1.980(10) . ?
Si1 Li2 3.157(6) . ?
Si2 N5 1.687(3) . ?
Si2 C18' 1.813(17) . ?
Si2 C16' 1.822(11) . ?
Si2 C17' 1.832(14) . ?
Si2 C17 1.899(12) . ?
Si2 C18 1.904(15) . ?
Si2 C16 1.916(14) . ?
Si2 Li1 3.115(6) . ?
Si3 N6 1.686(3) . ?
Si3 C21 1.857(4) . ?
Si3 C19 1.863(4) . ?
Si3 C20 1.866(5) . ?
Si3 Li2 3.144(6) . ?
Si4 N10 1.681(3) . ?
Si4 C34' 1.737(18) . ?
Si4 C35 1.787(15) . ?
Si4 C36 1.847(4) . ?
Si4 C35' 1.956(13) . ?
Si4 C34 1.983(16) . ?
Si4 Li1 3.122(6) . ?
N1 C4 1.309(4) . ?
N1 Li2 2.050(6) . ?
N2 C4 1.371(4) . ?
N2 C5 1.451(4) . ?
N2 C9 1.452(4) . ?
N3 C10 1.362(4) . ?
N3 C4 1.367(4) . ?
N3 Li2 2.065(6) . ?
N3 Li1 2.075(6) . ?
N4 C10 1.374(4) . ?
N4 C11 1.455(4) . ?
N4 C15 1.455(4) . ?
N5 C10 1.304(4) . ?
N5 Li1 2.013(6) . ?
N6 C22 1.302(4) . ?
N6 Li2 2.054(6) . ?
N7 C22 1.374(4) . ?
N7 C27 1.459(4) . ?
N7 C23 1.459(4) . ?
N8 C22 1.368(4) . ?
N8 C28 1.370(4) . ?
N8 Li1 2.062(7) . ?
N8 Li2 2.066(6) . ?
N9 C28 1.371(4) . ?
N9 C29 1.447(4) . ?
N9 C33 1.457(4) . ?
N10 C28 1.302(4) . ?
N10 Li1 2.039(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C2' H2'C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C3' H3'C 0.9700 . ?
C4 Li2 2.422(6) . ?
C5 C6 1.523(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.505(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.515(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.522(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 Li1 2.408(6) . ?
C11 C12 1.494(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.523(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.515(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.495(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C16' H16E 0.9700 . ?
C16' H16F 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C17' H17E 0.9700 . ?
C17' H17F 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C18' H18E 0.9700 . ?
C18' H18F 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
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 Li2 2.438(6) . ?
C23 C24 1.517(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C25 1.517(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.508(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.518(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 Li1 2.412(6) . ?
C29 C30 1.519(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.518(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C32 1.521(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.504(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C34' H34E 0.9700 . ?
C34' H34F 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C35' H35E 0.9700 . ?
C35' H35F 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
Li2 Li1 2.650(9) . ?
