#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:53:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179768 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/64/7006402.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_7006402
loop_
_publ_author_name
'Aspinall, Garreth M.'
'Copsey, May C.'
'Jeffery, John C.'
'Breakspear, Angela P.'
'Russell, Christopher A.'
'Slattery, John M.'
_publ_section_title
;
 Lithium-nitrogen and lithium-boron-nitrogen cage compounds formed
 using the phenylhydrazido backbone.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1234
_journal_page_last               1238
_journal_paper_doi               10.1039/b510103d
_journal_year                    2006
_chemical_formula_sum            'C96 H136 B2 Li16 N16 O12'
_chemical_formula_weight         1838.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.8290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8417(7)
_cell_length_b                   21.4036(11)
_cell_length_c                   17.0192(9)
_cell_measurement_temperature    173(2)
_cell_volume                     5356.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 'frames each covering 0.3\% in\w'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'SMART (Bruker, 2001)'
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34985
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         12265
_refine_ls_number_restraints     451
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1338P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                5256
_reflns_number_total             12265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510103d.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P21/n
_cod_database_code               7006402
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.53191(17) 0.98598(11) 0.90855(13) 0.0361(5) Uani 1 1 d . . .
C100 C 0.49992(16) 0.81818(10) 0.93643(14) 0.0484(6) Uani 1 1 d . . .
C101 C 0.40679(17) 0.80718(11) 0.91177(16) 0.0593(7) Uani 1 1 d . . .
H101 H 0.3682 0.8415 0.8954 0.071 Uiso 1 1 calc R . .
C102 C 0.3699(2) 0.74786(13) 0.9107(2) 0.0779(9) Uani 1 1 d . . .
H102 H 0.3070 0.7423 0.8927 0.094 Uiso 1 1 calc R . .
C103 C 0.4219(2) 0.69693(13) 0.9351(2) 0.0868(10) Uani 1 1 d . . .
H103 H 0.3964 0.6561 0.9327 0.104 Uiso 1 1 calc R . .
C104 C 0.5127(2) 0.70645(12) 0.9634(2) 0.0787(9) Uani 1 1 d . . .
H104 H 0.5494 0.6717 0.9820 0.094 Uiso 1 1 calc R . .
C105 C 0.55136(19) 0.76499(11) 0.96538(17) 0.0636(7) Uani 1 1 d . . .
H105 H 0.6136 0.7699 0.9865 0.076 Uiso 1 1 calc R . .
C106 C 0.73269(15) 1.07049(10) 0.99812(14) 0.0471(6) Uani 1 1 d . . .
C107 C 0.78059(17) 1.02930(12) 1.05290(17) 0.0619(7) Uani 1 1 d . . .
H107 H 0.7593 0.9877 1.0564 0.074 Uiso 1 1 calc R . .
C108 C 0.8586(2) 1.04799(16) 1.1023(2) 0.0988(12) Uani 1 1 d . . .
H108 H 0.8890 1.0191 1.1392 0.119 Uiso 1 1 calc R . .
C109 C 0.8923(2) 1.10777(17) 1.0984(3) 0.1142(15) Uani 1 1 d . . .
H109 H 0.9464 1.1199 1.1312 0.137 Uiso 1 1 calc R . .
C110 C 0.8464(2) 1.14936(15) 1.0464(2) 0.0915(12) Uani 1 1 d . . .
H110 H 0.8684 1.1909 1.0444 0.110 Uiso 1 1 calc R . .
C111 C 0.76871(17) 1.13221(12) 0.99688(18) 0.0634(7) Uani 1 1 d . . .
H111 H 0.7387 1.1621 0.9613 0.076 Uiso 1 1 calc R . .
C112 C 0.33259(16) 1.07191(12) 0.81982(12) 0.0502(6) Uani 1 1 d . . .
C113 C 0.34484(19) 1.13252(12) 0.85143(15) 0.0600(7) Uani 1 1 d . . .
H113 H 0.3993 1.1421 0.8855 0.072 Uiso 1 1 calc R . .
C114 C 0.2798(2) 1.17849(16) 0.83424(18) 0.0836(10) Uani 1 1 d . . .
H114 H 0.2910 1.2191 0.8558 0.100 Uiso 1 1 calc R . .
C115 C 0.1989(2) 1.1664(2) 0.7863(2) 0.0942(12) Uani 1 1 d . . .
H115 H 0.1553 1.1986 0.7734 0.113 Uiso 1 1 calc R . .
C116 C 0.1824(2) 1.1059(2) 0.75709(17) 0.0870(11) Uani 1 1 d . . .
H116 H 0.1262 1.0965 0.7256 0.104 Uiso 1 1 calc R . .
C117 C 0.24673(18) 1.05981(15) 0.77350(14) 0.0686(8) Uani 1 1 d . . .
H117 H 0.2337 1.0189 0.7535 0.082 Uiso 1 1 calc R . .
C200 C 0.67887(13) 1.05637(11) 0.69767(10) 0.0769(8) Uani 1 1 d GU . .
C201 C 0.71054(16) 1.11752(10) 0.70403(13) 0.0993(11) Uani 1 1 d GU . .
H201 H 0.6975 1.1431 0.7467 0.119 Uiso 1 1 calc R . .
C202 C 0.76123(18) 1.14129(12) 0.64794(16) 0.1429(17) Uani 1 1 d GU . .
H202 H 0.7829 1.1831 0.6523 0.172 Uiso 1 1 calc R . .
C203 C 0.78026(17) 1.10390(17) 0.58547(14) 0.184(3) Uani 1 1 d GU . .
H203 H 0.8149 1.1201 0.5471 0.221 Uiso 1 1 calc R . .
C204 C 0.74859(18) 1.04274(17) 0.57910(11) 0.176(2) Uani 1 1 d GU . .
H204 H 0.7616 1.0172 0.5364 0.211 Uiso 1 1 calc R . .
C205 C 0.69789(16) 1.01898(12) 0.63520(12) 0.1091(13) Uani 1 1 d GU . .
H205 H 0.6762 0.9772 0.6308 0.131 Uiso 1 1 calc R . .
Li1 Li 0.3834(3) 0.9331(2) 0.8152(3) 0.0634(11) Uani 1 1 d . . .
Li2 Li 0.6633(3) 0.90480(17) 0.9813(2) 0.0505(9) Uani 1 1 d . . .
Li3 Li 0.5927(3) 1.09231(19) 0.8456(2) 0.0574(10) Uani 1 1 d . . .
Li4 Li 0.6961(3) 0.9954(2) 0.8538(2) 0.0567(10) Uani 1 1 d . A .
Li5 Li 0.5653(3) 0.89984(19) 0.8194(2) 0.0552(10) Uani 1 1 d . A .
Li6 Li 0.4877(3) 1.0257(2) 0.7507(2) 0.0644(12) Uani 1 1 d . A .
Li7 Li 0.6116(3) 1.00783(19) 1.0614(2) 0.0486(9) Uani 1 1 d . . .
Li8 Li 0.5262(3) 1.09082(17) 0.9769(2) 0.0453(9) Uani 1 1 d . . .
N1 N 0.54413(12) 0.87454(8) 0.93681(10) 0.0428(5) Uani 1 1 d . . .
N2 N 0.48402(12) 0.92594(8) 0.90240(10) 0.0397(4) Uani 1 1 d . . .
N3 N 0.65558(12) 1.05756(8) 0.94776(11) 0.0443(5) Uani 1 1 d . A .
N4 N 0.62496(12) 0.99107(8) 0.94943(10) 0.0378(4) Uani 1 1 d . A .
N5 N 0.39369(13) 1.02432(9) 0.82989(10) 0.0479(5) Uani 1 1 d . . .
N6 N 0.48224(12) 1.04167(8) 0.87738(10) 0.0409(4) Uani 1 1 d . . .
N7 N 0.62779(15) 1.03689(11) 0.75586(12) 0.0616(6) Uani 1 1 d . A .
N8 N 0.59982(15) 0.97004(10) 0.75374(11) 0.0608(6) Uani 1 1 d . . .
O1 O 0.3097(8) 0.8828(7) 0.7389(5) 0.068(2) Uani 0.490(6) 1 d PDU A 1
C10 C 0.2986(7) 0.8967(6) 0.6550(4) 0.132(4) Uani 0.490(6) 1 d PDU A 1
H10A H 0.3324 0.8663 0.6264 0.158 Uiso 0.490(6) 1 calc PR A 1
H10B H 0.3210 0.9393 0.6456 0.158 Uiso 0.490(6) 1 calc PR A 1
C11 C 0.2006(8) 0.8922(7) 0.6284(7) 0.141(4) Uani 0.490(6) 1 d PDU A 1
H11A H 0.1759 0.9337 0.6112 0.169 Uiso 0.490(6) 1 calc PR A 1
H11B H 0.1889 0.8630 0.5831 0.169 Uiso 0.490(6) 1 calc PR A 1
C12 C 0.1579(5) 0.8699(4) 0.6933(5) 0.106(3) Uani 0.490(6) 1 d PDU A 1
H12A H 0.1182 0.8338 0.6764 0.127 Uiso 0.490(6) 1 calc PR A 1
H12B H 0.1202 0.9033 0.7126 0.127 Uiso 0.490(6) 1 calc PR A 1
C13 C 0.2327(5) 0.8504(4) 0.7587(5) 0.078(2) Uani 0.490(6) 1 d PDU A 1
H13A H 0.2183 0.8632 0.8115 0.093 Uiso 0.490(6) 1 calc PR A 1
H13B H 0.2425 0.8046 0.7585 0.093 Uiso 0.490(6) 1 calc PR A 1
O1' O 0.3288(8) 0.8965(8) 0.7218(5) 0.079(2) Uani 0.510(6) 1 d PDU A 2
C10' C 0.3610(7) 0.9043(5) 0.6453(4) 0.130(3) Uani 0.510(6) 1 d PDU A 2
H10C H 0.4279 0.9000 0.6497 0.156 Uiso 0.510(6) 1 calc PR A 2
H10D H 0.3425 0.9451 0.6209 0.156 Uiso 0.510(6) 1 calc PR A 2
C11' C 0.3124(7) 0.8505(5) 0.5994(5) 0.153(4) Uani 0.510(6) 1 d PDU A 2
H11C H 0.3098 0.8563 0.5414 0.184 Uiso 0.510(6) 1 calc PR A 2
H11D H 0.3417 0.8099 0.6148 0.184 Uiso 0.510(6) 1 calc PR A 2
C12' C 0.2210(9) 0.8550(5) 0.6246(6) 0.122(3) Uani 0.510(6) 1 d PDU A 2
H12C H 0.1822 0.8186 0.6076 0.146 Uiso 0.510(6) 1 calc PR A 2
H12D H 0.1892 0.8942 0.6065 0.146 Uiso 0.510(6) 1 calc PR A 2
C13' C 0.2532(7) 0.8550(5) 0.7133(5) 0.106(3) Uani 0.510(6) 1 d PDU A 2
H13C H 0.2049 0.8702 0.7432 0.127 Uiso 0.510(6) 1 calc PR A 2
H13D H 0.2718 0.8126 0.7321 0.127 Uiso 0.510(6) 1 calc PR A 2
O2 O 0.7792(15) 0.8633(12) 0.9697(14) 0.065(5) Uani 0.472(19) 1 d PDU A 1
C20 C 0.7875(10) 0.8246(9) 0.9035(10) 0.087(4) Uani 0.472(19) 1 d PDU A 1
H20A H 0.7820 0.8496 0.8542 0.104 Uiso 0.472(19) 1 calc PR A 1
H20B H 0.7396 0.7921 0.8977 0.104 Uiso 0.472(19) 1 calc PR A 1
C21 C 0.8787(10) 0.7958(8) 0.9197(11) 0.124(5) Uani 0.472(19) 1 d PDU A 1
H21A H 0.9222 0.8180 0.8904 0.149 Uiso 0.472(19) 1 calc PR A 1
H21B H 0.8762 0.7514 0.9032 0.149 Uiso 0.472(19) 1 calc PR A 1
C22 C 0.9076(15) 0.8010(10) 1.0070(12) 0.116(5) Uani 0.472(19) 1 d PDU A 1
H22A H 0.9746 0.8014 1.0205 0.140 Uiso 0.472(19) 1 calc PR A 1
H22B H 0.8816 0.7672 1.0367 0.140 Uiso 0.472(19) 1 calc PR A 1
C23 C 0.8661(18) 0.8636(10) 1.0206(14) 0.074(4) Uani 0.472(19) 1 d PDU A 1
H23A H 0.8574 0.8685 1.0769 0.089 Uiso 0.472(19) 1 calc PR A 1
H23B H 0.9053 0.8979 1.0059 0.089 Uiso 0.472(19) 1 calc PR A 1
O2' O 0.7693(13) 0.8589(10) 0.9717(12) 0.054(2) Uani 0.528(19) 1 d PDU A 2
C20' C 0.7793(8) 0.8060(7) 0.9236(10) 0.090(4) Uani 0.528(19) 1 d PDU A 2
H20C H 0.7773 0.8187 0.8674 0.108 Uiso 0.528(19) 1 calc PR A 2
H20D H 0.7296 0.7757 0.9274 0.108 Uiso 0.528(19) 1 calc PR A 2
C21' C 0.8680(11) 0.7778(7) 0.9529(9) 0.133(5) Uani 0.528(19) 1 d PDU A 2
H21C H 0.9048 0.7733 0.9089 0.160 Uiso 0.528(19) 1 calc PR A 2
H21D H 0.8592 0.7358 0.9752 0.160 Uiso 0.528(19) 1 calc PR A 2
C22' C 0.9152(12) 0.8193(8) 1.0153(12) 0.118(5) Uani 0.528(19) 1 d PDU A 2
H22C H 0.9763 0.8307 1.0029 0.141 Uiso 0.528(19) 1 calc PR A 2
H22D H 0.9217 0.7985 1.0677 0.141 Uiso 0.528(19) 1 calc PR A 2
C23' C 0.8566(15) 0.8757(8) 1.0152(13) 0.063(3) Uani 0.528(19) 1 d PDU A 2
H23C H 0.8498 0.8881 1.0701 0.075 Uiso 0.528(19) 1 calc PR A 2
H23D H 0.8836 0.9111 0.9890 0.075 Uiso 0.528(19) 1 calc PR A 2
O3 O 0.5695(9) 1.1786(4) 0.8158(5) 0.072(2) Uani 0.605(8) 1 d PDU A 1
C30 C 0.5842(8) 1.2347(4) 0.8580(6) 0.103(3) Uani 0.605(8) 1 d PDU A 1
H30A H 0.6502 1.2436 0.8685 0.124 Uiso 0.605(8) 1 calc PR A 1
H30B H 0.5608 1.2310 0.9096 0.124 Uiso 0.605(8) 1 calc PR A 1
C31 C 0.5373(9) 1.2860(4) 0.8117(6) 0.142(3) Uani 0.605(8) 1 d PDU A 1
H31A H 0.5053 1.3133 0.8458 0.170 Uiso 0.605(8) 1 calc PR A 1
H31B H 0.5810 1.3116 0.7863 0.170 Uiso 0.605(8) 1 calc PR A 1
C32 C 0.4727(7) 1.2546(3) 0.7519(5) 0.137(4) Uani 0.605(8) 1 d PDU A 1
H32A H 0.4684 1.2769 0.7006 0.164 Uiso 0.605(8) 1 calc PR A 1
H32B H 0.4116 1.2533 0.7689 0.164 Uiso 0.605(8) 1 calc PR A 1
C33 C 0.5082(7) 1.1903(4) 0.7443(5) 0.086(2) Uani 0.605(8) 1 d PDU A 1
H33A H 0.4578 1.1596 0.7386 0.103 Uiso 0.605(8) 1 calc PR A 1
H33B H 0.5407 1.1872 0.6973 0.103 Uiso 0.605(8) 1 calc PR A 1
O3' O 0.5820(13) 1.1873(5) 0.8403(6) 0.057(2) Uani 0.395(8) 1 d PDU A 2
C30' C 0.6161(10) 1.2392(4) 0.8864(7) 0.077(3) Uani 0.395(8) 1 d PDU A 2
H30C H 0.6831 1.2359 0.8989 0.092 Uiso 0.395(8) 1 calc PR A 2
H30D H 0.5902 1.2395 0.9371 0.092 Uiso 0.395(8) 1 calc PR A 2
C31' C 0.5924(8) 1.2970(4) 0.8436(6) 0.087(3) Uani 0.395(8) 1 d PDU A 2
H31C H 0.6444 1.3264 0.8491 0.105 Uiso 0.395(8) 1 calc PR A 2
H31D H 0.5397 1.3175 0.8627 0.105 Uiso 0.395(8) 1 calc PR A 2
C32' C 0.5693(8) 1.2760(4) 0.7602(5) 0.094(4) Uani 0.395(8) 1 d PDU A 2
H32C H 0.6233 1.2779 0.7320 0.113 Uiso 0.395(8) 1 calc PR A 2
H32D H 0.5207 1.3024 0.7317 0.113 Uiso 0.395(8) 1 calc PR A 2
C33' C 0.5375(10) 1.2104(5) 0.7654(7) 0.074(3) Uani 0.395(8) 1 d PDU A 2
H33C H 0.4706 1.2090 0.7636 0.088 Uiso 0.395(8) 1 calc PR A 2
H33D H 0.5547 1.1852 0.7210 0.088 Uiso 0.395(8) 1 calc PR A 2
O4 O 0.8325(12) 0.9814(8) 0.8560(10) 0.060(3) Uani 0.526(8) 1 d PDU A 1
C40 C 0.8648(8) 0.9670(5) 0.7825(6) 0.077(3) Uani 0.526(8) 1 d PDU A 1
H40A H 0.8130 0.9607 0.7400 0.093 Uiso 0.526(8) 1 calc PR A 1
H40B H 0.9019 0.9284 0.7877 0.093 Uiso 0.526(8) 1 calc PR A 1
C41 C 0.9209(13) 1.0212(8) 0.7633(8) 0.088(4) Uani 0.526(8) 1 d PDU A 1
H41A H 0.9797 1.0069 0.7483 0.106 Uiso 0.526(8) 1 calc PR A 1
H41B H 0.8885 1.0459 0.7190 0.106 Uiso 0.526(8) 1 calc PR A 1
C42 C 0.9356(6) 1.0588(4) 0.8369(6) 0.096(3) Uani 0.526(8) 1 d PDU A 1
H42A H 0.8995 1.0979 0.8310 0.115 Uiso 0.526(8) 1 calc PR A 1
H42B H 1.0006 1.0694 0.8511 0.115 Uiso 0.526(8) 1 calc PR A 1
C43 C 0.9038(5) 1.0171(3) 0.8976(4) 0.067(2) Uani 0.526(8) 1 d PDU A 1
H43A H 0.9537 0.9897 0.9217 0.081 Uiso 0.526(8) 1 calc PR A 1
H43B H 0.8814 1.0420 0.9400 0.081 Uiso 0.526(8) 1 calc PR A 1
O4' O 0.8204(13) 0.9842(10) 0.8465(12) 0.065(4) Uani 0.474(8) 1 d PDU A 2
C40' C 0.8578(9) 0.9400(5) 0.7968(7) 0.073(3) Uani 0.474(8) 1 d PDU A 2
H40C H 0.8089 0.9225 0.7576 0.087 Uiso 0.474(8) 1 calc PR A 2
H40D H 0.8868 0.9053 0.8293 0.087 Uiso 0.474(8) 1 calc PR A 2
C41' C 0.9267(6) 0.9725(5) 0.7549(4) 0.083(3) Uani 0.474(8) 1 d PDU A 2
H41C H 0.9872 0.9527 0.7677 0.099 Uiso 0.474(8) 1 calc PR A 2
H41D H 0.9086 0.9715 0.6968 0.099 Uiso 0.474(8) 1 calc PR A 2
C42' C 0.9278(16) 1.0371(8) 0.7852(10) 0.092(4) Uani 0.474(8) 1 d PDU A 2
H42C H 0.8936 1.0652 0.7456 0.110 Uiso 0.474(8) 1 calc PR A 2
H42D H 0.9910 1.0526 0.7973 0.110 Uiso 0.474(8) 1 calc PR A 2
C43' C 0.88313(13) 1.03405(9) 0.85926(11) 0.085(3) Uani 0.474(8) 1 d PDU A 2
H43C H 0.9287 1.0259 0.9062 0.102 Uiso 0.474(8) 1 calc PR A 2
H43D H 0.8514 1.0737 0.8675 0.102 Uiso 0.474(8) 1 calc PR A 2
O5 O 0.57517(13) 0.82646(9) 0.75129(11) 0.0829(6) Uani 1 1 d RU . .
C50 C 0.52471(13) 0.77046(9) 0.75021(11) 0.1245(15) Uani 1 1 d RDU A .
H50A H 0.5290 0.7542 0.8050 0.149 Uiso 1 1 d R . .
H50B H 0.4600 0.7799 0.7320 0.149 Uiso 1 1 d R . .
C51 C 0.5615(6) 0.7163(3) 0.7089(6) 0.145(3) Uani 0.680(14) 1 d PDU A 1
H51A H 0.5894 0.6841 0.7464 0.174 Uiso 0.680(14) 1 calc PR A 1
H51B H 0.5153 0.6969 0.6689 0.174 Uiso 0.680(14) 1 calc PR A 1
C52 C 0.6279(7) 0.7515(4) 0.6737(8) 0.136(3) Uani 0.680(14) 1 d PDU A 1
H52A H 0.6144 0.7467 0.6155 0.163 Uiso 0.680(14) 1 calc PR A 1
H52B H 0.6882 0.7323 0.6905 0.163 Uiso 0.680(14) 1 calc PR A 1
C51' C 0.5338(16) 0.7402(8) 0.6723(7) 0.132(6) Uani 0.320(14) 1 d PDU A 2
H51C H 0.5532 0.6962 0.6809 0.158 Uiso 0.320(14) 1 calc PR A 2
H51D H 0.4744 0.7406 0.6378 0.158 Uiso 0.320(14) 1 calc PR A 2
C52' C 0.6014(13) 0.7744(9) 0.6339(10) 0.114(4) Uani 0.320(14) 1 d PDU A 2
H52C H 0.6510 0.7464 0.6222 0.137 Uiso 0.320(14) 1 calc PR A 2
H52D H 0.5731 0.7941 0.5840 0.137 Uiso 0.320(14) 1 calc PR A 2
C53 C 0.6352(3) 0.8214(2) 0.6925(2) 0.1272(15) Uani 1 1 d DU A .
H53A H 0.6982 0.8334 0.7139 0.153 Uiso 1 1 calc R B 1
H53B H 0.6141 0.8471 0.6452 0.153 Uiso 1 1 calc R B 1
O6 O 0.4331(9) 1.0701(6) 0.6494(7) 0.076(3) Uani 0.53(2) 1 d PDU A 1
C60 C 0.3659(11) 1.1168(8) 0.6257(8) 0.096(4) Uani 0.53(2) 1 d PDU A 1
H60A H 0.3565 1.1437 0.6711 0.116 Uiso 0.53(2) 1 calc PR A 1
H60B H 0.3072 1.0973 0.6043 0.116 Uiso 0.53(2) 1 calc PR A 1
C61 C 0.4036(12) 1.1540(8) 0.5626(8) 0.115(5) Uani 0.53(2) 1 d PDU A 1
H61A H 0.4291 1.1942 0.5841 0.138 Uiso 0.53(2) 1 calc PR A 1
H61B H 0.3558 1.1625 0.5173 0.138 Uiso 0.53(2) 1 calc PR A 1
C62 C 0.4786(14) 1.1121(9) 0.5371(12) 0.123(5) Uani 0.53(2) 1 d PDU A 1
H62A H 0.4712 1.1070 0.4788 0.147 Uiso 0.53(2) 1 calc PR A 1
H62B H 0.5397 1.1293 0.5555 0.147 Uiso 0.53(2) 1 calc PR A 1
C63 C 0.4644(16) 1.0525(9) 0.5766(12) 0.093(5) Uani 0.53(2) 1 d PDU A 1
H63A H 0.4184 1.0267 0.5437 0.112 Uiso 0.53(2) 1 calc PR A 1
H63B H 0.5219 1.0286 0.5869 0.112 Uiso 0.53(2) 1 calc PR A 1
O6' O 0.4164(8) 1.0481(7) 0.6418(6) 0.063(3) Uani 0.47(2) 1 d PDU A 2
C60' C 0.3415(8) 1.0871(8) 0.6169(7) 0.080(3) Uani 0.47(2) 1 d PDU A 2
H60C H 0.3285 1.1143 0.6611 0.096 Uiso 0.47(2) 1 calc PR A 2
H60D H 0.2867 1.0617 0.5992 0.096 Uiso 0.47(2) 1 calc PR A 2
C61' C 0.3661(15) 1.1259(10) 0.5496(10) 0.126(6) Uani 0.47(2) 1 d PDU A 2
H61C H 0.3756 1.1701 0.5656 0.151 Uiso 0.47(2) 1 calc PR A 2
H61D H 0.3183 1.1236 0.5031 0.151 Uiso 0.47(2) 1 calc PR A 2
C62' C 0.4562(14) 1.0956(11) 0.5312(11) 0.112(5) Uani 0.47(2) 1 d PDU A 2
H62C H 0.4549 1.0890 0.4735 0.135 Uiso 0.47(2) 1 calc PR A 2
H62D H 0.5092 1.1220 0.5510 0.135 Uiso 0.47(2) 1 calc PR A 2
C63' C 0.4599(17) 1.0349(10) 0.5741(12) 0.086(4) Uani 0.47(2) 1 d PDU A 2
H63C H 0.4270 1.0020 0.5409 0.103 Uiso 0.47(2) 1 calc PR A 2
H63D H 0.5236 1.0214 0.5899 0.103 Uiso 0.47(2) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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'
B B 0.0013 0.0007 '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'
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
N6 B1 N4 120.54(19) . . ?
N6 B1 N2 118.24(19) . . ?
N4 B1 N2 121.10(18) . . ?
N6 B1 Li7 65.81(15) . 3_677 ?
N2 B1 Li7 66.72(15) . 3_677 ?
N6 B1 Li5 121.12(17) . . ?
N4 B1 Li5 95.29(16) . . ?
N2 B1 Li5 55.92(14) . . ?
Li7 B1 Li5 117.03(17) 3_677 . ?
N6 B1 Li8 52.99(13) . . ?
N4 B1 Li8 78.71(14) . . ?
N2 B1 Li8 139.73(17) . . ?
Li7 B1 Li8 75.69(15) 3_677 . ?
Li5 B1 Li8 163.95(17) . . ?
N6 B1 Li3 49.72(14) . . ?
N4 B1 Li3 77.45(15) . . ?
N2 B1 Li3 152.73(17) . . ?
Li7 B1 Li3 114.40(16) 3_677 . ?
Li5 B1 Li3 106.03(16) . . ?
Li8 B1 Li3 58.26(13) . . ?
N6 B1 Li4 104.17(16) . . ?
N4 B1 Li4 47.85(13) . . ?
N2 B1 Li4 119.15(17) . . ?
Li7 B1 Li4 169.76(17) 3_677 . ?
Li5 B1 Li4 65.47(15) . . ?
Li8 B1 Li4 100.26(15) . . ?
Li3 B1 Li4 56.26(14) . . ?
N6 B1 Li7 109.60(16) . . ?
N2 B1 Li7 111.03(15) . . ?
Li7 B1 Li7 94.19(14) 3_677 . ?
Li5 B1 Li7 127.58(16) . . ?
Li8 B1 Li7 56.74(12) . . ?
Li3 B1 Li7 96.18(15) . . ?
Li4 B1 Li7 91.25(14) . . ?
N6 B1 Li2 163.98(18) . . ?
N2 B1 Li2 77.73(14) . . ?
Li7 B1 Li2 124.23(16) 3_677 . ?
Li5 B1 Li2 67.72(14) . . ?
Li8 B1 Li2 114.52(14) . . ?
Li3 B1 Li2 116.66(15) . . ?
Li4 B1 Li2 66.01(13) . . ?
Li7 B1 Li2 59.88(13) . . ?
N6 B1 Li8 123.22(17) . 3_677 ?
N4 B1 Li8 94.22(14) . 3_677 ?
N2 B1 Li8 48.46(12) . 3_677 ?
Li7 B1 Li8 58.92(13) 3_677 3_677 ?
Li5 B1 Li8 95.53(15) . 3_677 ?
Li8 B1 Li8 99.72(12) . 3_677 ?
Li3 B1 Li8 157.41(15) . 3_677 ?
Li4 B1 Li8 131.32(15) . 3_677 ?
Li7 B1 Li8 64.55(12) . 3_677 ?
Li2 B1 Li8 65.32(13) . 3_677 ?
N6 B1 Li1 78.62(15) . . ?
N4 B1 Li1 157.94(18) . . ?
Li7 B1 Li1 56.91(15) 3_677 . ?
Li5 B1 Li1 63.66(15) . . ?
Li8 B1 Li1 123.34(16) . . ?
Li3 B1 Li1 113.29(15) . . ?
Li4 B1 Li1 120.70(16) . . ?
Li7 B1 Li1 144.77(16) . . ?
Li2 B1 Li1 117.09(15) . . ?
Li8 B1 Li1 82.08(14) 3_677 . ?
N1 C100 C101 126.7(2) . . ?
N1 C100 C105 117.9(2) . . ?
C101 C100 C105 115.4(2) . . ?
N1 C100 Li8 54.98(13) . 3_677 ?
C101 C100 Li8 94.66(17) . 3_677 ?
C105 C100 Li8 122.51(19) . 3_677 ?
C102 C101 C100 121.9(2) . . ?
C103 C102 C101 121.5(3) . . ?
C102 C103 C104 118.1(3) . . ?
C105 C104 C103 121.7(3) . . ?
C104 C105 C100 121.2(3) . . ?
N3 C106 C107 126.6(2) . . ?
N3 C106 C111 117.6(2) . . ?
C107 C106 C111 115.8(2) . . ?
N3 C106 Li7 65.51(14) . . ?
C107 C106 Li7 73.51(17) . . ?
C111 C106 Li7 140.16(19) . . ?
C108 C107 C106 121.6(3) . . ?
C108 C107 Li7 138.9(3) . . ?
C106 C107 Li7 74.96(16) . . ?
C109 C108 C107 120.9(3) . . ?
C110 C109 C108 118.9(3) . . ?
C109 C110 C111 121.4(3) . . ?
C110 C111 C106 121.3(3) . . ?
N5 C112 C113 126.4(2) . . ?
N5 C112 C117 117.6(2) . . ?
C113 C112 C117 116.0(2) . . ?
N5 C112 Li7 45.35(13) . 3_677 ?
C113 C112 Li7 106.70(17) . 3_677 ?
C117 C112 Li7 117.4(2) . 3_677 ?
C114 C113 C112 121.7(3) . . ?
C113 C114 C115 121.2(3) . . ?
C114 C115 C116 118.6(3) . . ?
C117 C116 C115 120.7(3) . . ?
C116 C117 C112 121.7(3) . . ?
C201 C200 C205 120.0 . . ?
C201 C200 N7 115.98(17) . . ?
C205 C200 N7 124.01(18) . . ?
C202 C201 C200 120.0 . . ?
C201 C202 C203 120.0 . . ?
C202 C203 C204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C204 C205 C200 120.0 . . ?
O1' Li1 O1 15.8(4) . . ?
O1' Li1 N2 144.3(6) . . ?
O1 Li1 N2 140.8(6) . . ?
O1' Li1 N5 123.0(6) . . ?
O1 Li1 N5 132.1(5) . . ?
N2 Li1 N5 86.78(17) . . ?
O1' Li1 Li7 155.9(5) . 3_677 ?
O1 Li1 Li7 145.4(5) . 3_677 ?
N2 Li1 Li7 57.30(14) . 3_677 ?
N5 Li1 Li7 52.12(14) . 3_677 ?
O1' Li1 B1 151.9(4) . . ?
O1 Li1 B1 162.6(5) . . ?
N2 Li1 B1 30.26(9) . . ?
N5 Li1 B1 58.81(12) . . ?
Li7 Li1 B1 50.84(13) 3_677 . ?
O1' Li1 Li5 102.9(5) . . ?
O1 Li1 Li5 109.7(5) . . ?
N2 Li1 Li5 47.54(14) . . ?
N5 Li1 Li5 101.1(2) . . ?
Li7 Li1 Li5 101.19(18) 3_677 . ?
B1 Li1 Li5 52.97(12) . . ?
O1' Li1 Li6 99.3(3) . . ?
O1 Li1 Li6 115.1(3) . . ?
N2 Li1 Li6 87.01(18) . . ?
N5 Li1 Li6 47.01(15) . . ?
Li7 Li1 Li6 90.98(19) 3_677 . ?
B1 Li1 Li6 60.17(13) . . ?
Li5 Li1 Li6 66.96(16) . . ?
O2' Li2 N1 121.4(7) . . ?
O2' Li2 O2 4.8(17) . . ?
N1 Li2 O2 125.0(7) . . ?
O2' Li2 N4 132.4(9) . . ?
N1 Li2 N4 89.50(17) . . ?
O2 Li2 N4 127.8(10) . . ?
O2' Li2 Li7 138.9(6) . . ?
N1 Li2 Li7 99.18(18) . . ?
O2 Li2 Li7 135.8(7) . . ?
N4 Li2 Li7 45.78(12) . . ?
O2' Li2 B1 146.5(7) . . ?
N1 Li2 B1 59.08(12) . . ?
O2 Li2 B1 143.9(9) . . ?
N4 Li2 B1 30.44(9) . . ?
Li7 Li2 B1 59.57(12) . . ?
O2' Li2 Li5 102.3(6) . . ?
N1 Li2 Li5 46.54(13) . . ?
O2 Li2 Li5 102.5(7) . . ?
N4 Li2 Li5 71.95(15) . . ?
Li7 Li2 Li5 110.92(17) . . ?
B1 Li2 Li5 51.36(11) . . ?
O2' Li2 Li8 149.4(9) . 3_677 ?
N1 Li2 Li8 42.84(12) . 3_677 ?
O2 Li2 Li8 154.1(9) . 3_677 ?
N4 Li2 Li8 78.00(15) . 3_677 ?
Li7 Li2 Li8 61.54(14) . 3_677 ?
B1 Li2 Li8 57.36(11) . 3_677 ?
Li5 Li2 Li8 82.09(14) . 3_677 ?
O2' Li2 Li4 93.2(8) . . ?
N1 Li2 Li4 99.35(18) . . ?
O2 Li2 Li4 89.3(9) . . ?
N4 Li2 Li4 43.09(12) . . ?
Li7 Li2 Li4 85.65(15) . . ?
B1 Li2 Li4 56.32(12) . . ?
Li5 Li2 Li4 56.84(14) . . ?
Li8 Li2 Li4 113.67(16) 3_677 . ?
O3 Li3 N3 128.9(3) . . ?
O3 Li3 O3' 13.2(3) . . ?
N3 Li3 O3' 115.7(3) . . ?
O3 Li3 N7 114.3(4) . . ?
N3 Li3 N7 107.2(2) . . ?
O3' Li3 N7 124.6(5) . . ?
O3 Li3 N6 116.3(5) . . ?
N3 Li3 N6 82.64(16) . . ?
O3' Li3 N6 117.8(6) . . ?
N7 Li3 N6 100.3(2) . . ?
O3 Li3 Li6 107.4(3) . . ?
N3 Li3 Li6 121.3(2) . . ?
O3' Li3 Li6 119.8(4) . . ?
N7 Li3 Li6 52.85(16) . . ?
N6 Li3 Li6 55.76(15) . . ?
O3 Li3 Li8 99.4(4) . . ?
N3 Li3 Li8 55.05(14) . . ?
O3' Li3 Li8 90.8(5) . . ?
N7 Li3 Li8 143.8(2) . . ?
N6 Li3 Li8 50.28(13) . . ?
Li6 Li3 Li8 105.8(2) . . ?
O3 Li3 Li4 150.2(5) . . ?
N3 Li3 Li4 56.58(15) . . ?
O3' Li3 Li4 148.0(6) . . ?
N7 Li3 Li4 50.63(14) . . ?
N6 Li3 Li4 92.92(18) . . ?
Li6 Li3 Li4 83.75(19) . . ?
Li8 Li3 Li4 103.90(18) . . ?
O3 Li3 B1 147.7(5) . . ?
N3 Li3 B1 59.15(12) . . ?
O3' Li3 B1 145.3(6) . . ?
N7 Li3 B1 86.62(16) . . ?
N6 Li3 B1 32.14(9) . . ?
Li6 Li3 B1 64.59(15) . . ?
Li8 Li3 B1 57.21(13) . . ?
Li4 Li3 B1 62.08(14) . . ?
O4' Li4 N7 112.7(8) . . ?
O4' Li4 O4 4.9(12) . . ?
N7 Li4 O4 117.5(6) . . ?
O4' Li4 N4 131.3(7) . . ?
N7 Li4 N4 114.6(2) . . ?
O4 Li4 N4 126.4(6) . . ?
O4' Li4 N8 118.0(5) . . ?
N7 Li4 N8 41.73(12) . . ?
O4 Li4 N8 122.0(4) . . ?
N4 Li4 N8 105.0(2) . . ?
O4' Li4 N3 119.2(5) . . ?
N7 Li4 N3 100.08(19) . . ?
O4 Li4 N3 116.0(4) . . ?
N4 Li4 N3 40.63(10) . . ?
N8 Li4 N3 120.5(2) . . ?
O4' Li4 Li3 133.1(7) . . ?
N7 Li4 Li3 51.41(15) . . ?
O4 Li4 Li3 134.6(5) . . ?
N4 Li4 Li3 73.34(16) . . ?
N8 Li4 Li3 80.37(18) . . ?
N3 Li4 Li3 48.67(14) . . ?
O4' Li4 B1 160.2(8) . . ?
N7 Li4 B1 86.77(16) . . ?
O4 Li4 B1 155.6(6) . . ?
N4 Li4 B1 31.79(9) . . ?
N8 Li4 B1 73.89(14) . . ?
N3 Li4 B1 57.19(11) . . ?
Li3 Li4 B1 61.66(14) . . ?
O4' Li4 Li5 123.1(5) . . ?
N7 Li4 Li5 83.94(18) . . ?
O4 Li4 Li5 123.3(4) . . ?
N4 Li4 Li5 73.68(16) . . ?
N8 Li4 Li5 44.41(13) . . ?
N3 Li4 Li5 109.63(18) . . ?
Li3 Li4 Li5 100.63(19) . . ?
B1 Li4 Li5 52.95(12) . . ?
O4' Li4 Li2 102.8(8) . . ?
N7 Li4 Li2 139.8(2) . . ?
O4 Li4 Li2 98.6(6) . . ?
N4 Li4 Li2 41.21(12) . . ?
N8 Li4 Li2 104.78(18) . . ?
N3 Li4 Li2 77.29(15) . . ?
Li3 Li4 Li2 113.98(19) . . ?
B1 Li4 Li2 57.68(12) . . ?
Li5 Li4 Li2 60.47(14) . . ?
O4' Li4 Li6 145.1(7) . . ?
N7 Li4 Li6 34.68(12) . . ?
O4 Li4 Li6 150.0(5) . . ?
N4 Li4 Li6 83.59(15) . . ?
N8 Li4 Li6 34.53(12) . . ?
N3 Li4 Li6 86.64(15) . . ?
Li3 Li4 Li6 47.57(15) . . ?
B1 Li4 Li6 53.13(11) . . ?
Li5 Li4 Li6 58.71(14) . . ?
Li2 Li4 Li6 105.69(16) . . ?
O5 Li5 N8 103.1(2) . . ?
O5 Li5 N2 136.0(2) . . ?
N8 Li5 N2 113.7(2) . . ?
O5 Li5 N1 112.4(2) . . ?
N8 Li5 N1 143.4(2) . . ?
N2 Li5 N1 41.49(10) . . ?
O5 Li5 B1 171.9(2) . . ?
N8 Li5 B1 82.53(16) . . ?
N2 Li5 B1 36.19(10) . . ?
N1 Li5 B1 63.19(13) . . ?
O5 Li5 Li1 109.8(2) . . ?
N8 Li5 Li1 96.66(19) . . ?
N2 Li5 Li1 44.79(13) . . ?
N1 Li5 Li1 79.82(17) . . ?
B1 Li5 Li1 63.36(14) . . ?
O5 Li5 Li4 126.5(2) . . ?
N8 Li5 Li4 49.05(14) . . ?
N2 Li5 Li4 96.43(17) . . ?
N1 Li5 Li4 100.05(17) . . ?
B1 Li5 Li4 61.58(14) . . ?
Li1 Li5 Li4 117.16(19) . . ?
O5 Li5 Li2 120.9(2) . . ?
N8 Li5 Li2 111.63(19) . . ?
N2 Li5 Li2 66.91(14) . . ?
N1 Li5 Li2 41.26(11) . . ?
B1 Li5 Li2 60.93(13) . . ?
Li1 Li5 Li2 111.70(18) . . ?
Li4 Li5 Li2 62.69(14) . . ?
O5 Li5 Li6 121.67(19) . . ?
N8 Li5 Li6 40.40(13) . . ?
N2 Li5 Li6 78.49(15) . . ?
N1 Li5 Li6 118.70(18) . . ?
B1 Li5 Li6 59.29(13) . . ?
Li1 Li5 Li6 57.19(15) . . ?
Li4 Li5 Li6 70.00(15) . . ?
Li2 Li5 Li6 115.74(17) . . ?
O6 Li6 N8 121.5(4) . . ?
O6 Li6 O6' 15.1(4) . . ?
N8 Li6 O6' 118.4(4) . . ?
O6 Li6 N5 109.4(4) . . ?
N8 Li6 N5 126.5(2) . . ?
O6' Li6 N5 106.2(4) . . ?
O6 Li6 N7 105.2(5) . . ?
N8 Li6 N7 42.31(13) . . ?
O6' Li6 N7 113.5(4) . . ?
N5 Li6 N7 137.1(2) . . ?
O6 Li6 N6 134.0(4) . . ?
N8 Li6 N6 101.83(19) . . ?
O6' Li6 N6 139.7(4) . . ?
N5 Li6 N6 40.86(10) . . ?
N7 Li6 N6 96.35(19) . . ?
O6 Li6 Li3 114.6(5) . . ?
N8 Li6 Li3 83.29(19) . . ?
O6' Li6 Li3 129.7(5) . . ?
N5 Li6 Li3 90.21(19) . . ?
N7 Li6 Li3 51.87(16) . . ?
N6 Li6 Li3 52.16(14) . . ?
O6 Li6 B1 164.7(4) . . ?
N8 Li6 B1 73.49(14) . . ?
O6' Li6 B1 162.7(4) . . ?
N5 Li6 B1 57.51(12) . . ?
N7 Li6 B1 83.84(16) . . ?
N6 Li6 B1 31.01(8) . . ?
Li3 Li6 B1 61.06(14) . . ?
O6 Li6 Li1 118.7(5) . . ?
N8 Li6 Li1 94.0(2) . . ?
O6' Li6 Li1 105.7(4) . . ?
N5 Li6 Li1 44.19(14) . . ?
N7 Li6 Li1 131.4(2) . . ?
N6 Li6 Li1 68.42(15) . . ?
Li3 Li6 Li1 118.04(19) . . ?
B1 Li6 Li1 59.03(13) . . ?
O6 Li6 Li5 144.2(4) . . ?
N8 Li6 Li5 38.99(13) . . ?
O6' Li6 Li5 131.4(5) . . ?
N5 Li6 Li5 89.47(17) . . ?
N7 Li6 Li5 76.50(16) . . ?
N6 Li6 Li5 79.99(15) . . ?
Li3 Li6 Li5 94.83(17) . . ?
B1 Li6 Li5 49.38(11) . . ?
Li1 Li6 Li5 55.86(15) . . ?
O6 Li6 Li4 138.9(5) . . ?
N8 Li6 Li4 36.44(12) . . ?
O6' Li6 Li4 145.8(4) . . ?
N5 Li6 Li4 107.92(17) . . ?
N7 Li6 Li4 33.74(11) . . ?
N6 Li6 Li4 71.09(14) . . ?
Li3 Li6 Li4 48.68(14) . . ?
B1 Li6 Li4 51.09(11) . . ?
Li1 Li6 Li4 100.02(16) . . ?
Li5 Li6 Li4 51.29(13) . . ?
N4 Li7 N5 149.1(2) . 3_677 ?
N4 Li7 N6 122.6(2) . 3_677 ?
N5 Li7 N6 42.36(10) 3_677 3_677 ?
N4 Li7 N2 123.49(19) . 3_677 ?
N5 Li7 N2 81.43(15) 3_677 3_677 ?
N6 Li7 N2 71.82(14) 3_677 3_677 ?
N4 Li7 B1 116.75(18) . 3_677 ?
N5 Li7 B1 69.64(14) 3_677 3_677 ?
N6 Li7 B1 38.77(10) 3_677 3_677 ?
N2 Li7 B1 38.69(10) 3_677 3_677 ?
N4 Li7 N3 38.83(9) . . ?
N5 Li7 N3 164.6(2) 3_677 . ?
N6 Li7 N3 152.99(19) 3_677 . ?
N2 Li7 N3 101.69(16) 3_677 . ?
B1 Li7 N3 121.98(17) 3_677 . ?
N4 Li7 Li1 158.0(2) . 3_677 ?
N5 Li7 Li1 51.62(15) 3_677 3_677 ?
N6 Li7 Li1 77.47(17) 3_677 3_677 ?
N2 Li7 Li1 50.08(14) 3_677 3_677 ?
B1 Li7 Li1 72.26(16) 3_677 3_677 ?
N3 Li7 Li1 119.2(2) . 3_677 ?
N4 Li7 Li8 71.67(15) . . ?
N5 Li7 Li8 134.2(2) 3_677 . ?
N6 Li7 Li8 108.58(18) 3_677 . ?
N2 Li7 Li8 53.05(13) 3_677 . ?
B1 Li7 Li8 70.81(15) 3_677 . ?
N3 Li7 Li8 52.50(12) . . ?
Li1 Li7 Li8 94.61(19) 3_677 . ?
N4 Li7 C107 75.58(14) . . ?
N5 Li7 C107 106.08(17) 3_677 . ?
N6 Li7 C107 145.41(18) 3_677 . ?
N2 Li7 C107 125.70(19) 3_677 . ?
B1 Li7 C107 163.3(2) 3_677 . ?
N3 Li7 C107 59.73(12) . . ?
Li1 Li7 C107 92.29(18) 3_677 . ?
Li8 Li7 C107 105.09(17) . . ?
N4 Li7 C106 61.72(12) . . ?
N5 Li7 C106 133.18(19) 3_677 . ?
N6 Li7 C106 175.37(19) 3_677 . ?
N2 Li7 C106 107.42(17) 3_677 . ?
B1 Li7 C106 142.34(19) 3_677 . ?
N3 Li7 C106 31.42(8) . . ?
Li1 Li7 C106 98.49(19) 3_677 . ?
Li8 Li7 C106 73.79(14) . . ?
C107 Li7 C106 31.54(9) . . ?
N4 Li7 C112 123.28(19) . 3_677 ?
N5 Li7 C112 29.16(9) 3_677 3_677 ?
N6 Li7 C112 58.14(11) 3_677 3_677 ?
N2 Li7 C112 110.54(16) 3_677 3_677 ?
B1 Li7 C112 94.07(15) 3_677 3_677 ?
N3 Li7 C112 143.66(18) . 3_677 ?
Li1 Li7 C112 73.28(15) 3_677 3_677 ?
Li8 Li7 C112 163.2(2) . 3_677 ?
C107 Li7 C112 87.29(14) . 3_677 ?
C106 Li7 C112 118.73(16) . 3_677 ?
N4 Li7 B1 30.95(9) . . ?
N5 Li7 B1 139.2(2) 3_677 . ?
N6 Li7 B1 98.78(15) 3_677 . ?
N2 Li7 B1 99.64(15) 3_677 . ?
B1 Li7 B1 85.81(14) 3_677 . ?
N3 Li7 B1 55.65(10) . . ?
Li1 Li7 B1 149.4(2) 3_677 . ?
Li8 Li7 B1 57.35(12) . . ?
C107 Li7 B1 105.89(15) . . ?
C106 Li7 B1 85.85(13) . . ?
C112 Li7 B1 130.74(17) 3_677 . ?
N6 Li8 N1 130.5(2) . 3_677 ?
N6 Li8 N2 131.92(19) . 3_677 ?
N1 Li8 N2 41.78(10) 3_677 3_677 ?
N6 Li8 N3 80.36(15) . . ?
N1 Li8 N3 146.6(2) 3_677 . ?
N2 Li8 N3 110.49(17) 3_677 . ?
N6 Li8 C100 147.0(2) . 3_677 ?
N1 Li8 C100 33.21(9) 3_677 3_677 ?
N2 Li8 C100 61.43(12) 3_677 3_677 ?
N3 Li8 C100 127.07(18) . 3_677 ?
N6 Li8 Li7 101.03(18) . . ?
N1 Li8 Li7 96.39(17) 3_677 . ?
N2 Li8 Li7 54.62(13) 3_677 . ?
N3 Li8 Li7 60.42(14) . . ?
C100 Li8 Li7 108.56(17) 3_677 . ?
N6 Li8 B1 35.23(9) . . ?
N1 Li8 B1 134.46(18) 3_677 . ?
N2 Li8 B1 107.91(16) 3_677 . ?
N3 Li8 B1 61.19(12) . . ?
C100 Li8 B1 167.49(18) 3_677 . ?
Li7 Li8 B1 65.91(14) . . ?
N6 Li8 Li3 52.82(14) . . ?
N1 Li8 Li3 155.9(2) 3_677 . ?
N2 Li8 Li3 159.7(2) 3_677 . ?
N3 Li8 Li3 49.17(13) . . ?
C100 Li8 Li3 127.77(18) 3_677 . ?
Li7 Li8 Li3 106.47(19) . . ?
B1 Li8 Li3 64.53(14) . . ?
N6 Li8 N4 63.87(12) . . ?
N1 Li8 N4 139.45(17) 3_677 . ?
N2 Li8 N4 98.54(14) 3_677 . ?
N3 Li8 N4 34.09(8) . . ?
C100 Li8 N4 149.14(17) 3_677 . ?
Li7 Li8 N4 44.71(11) . . ?
B1 Li8 N4 32.55(8) . . ?
Li3 Li8 N4 64.59(13) . . ?
N6 Li8 B1 100.62(15) . 3_677 ?
N1 Li8 B1 58.30(11) 3_677 3_677 ?
N2 Li8 B1 31.30(8) 3_677 3_677 ?
N3 Li8 B1 109.62(15) . 3_677 ?
C100 Li8 B1 87.65(13) 3_677 3_677 ?
Li7 Li8 B1 50.27(12) . 3_677 ?
B1 Li8 B1 80.27(12) . 3_677 ?
Li3 Li8 B1 144.40(19) . 3_677 ?
N4 Li8 B1 83.10(12) . 3_677 ?
N6 Li8 Li7 46.25(12) . 3_677 ?
N1 Li8 Li7 90.70(15) 3_677 3_677 ?
N2 Li8 Li7 87.38(14) 3_677 3_677 ?
N3 Li8 Li7 108.86(16) . 3_677 ?
C100 Li8 Li7 121.92(17) 3_677 3_677 ?
Li7 Li8 Li7 84.33(15) . 3_677 ?
B1 Li8 Li7 47.95(11) . 3_677 ?
Li3 Li8 Li7 98.85(17) . 3_677 ?
N4 Li8 Li7 76.66(13) . 3_677 ?
B1 Li8 Li7 57.26(11) 3_677 3_677 ?
N6 Li8 Li2 90.51(16) . 3_677 ?
N1 Li8 Li2 39.96(11) 3_677 3_677 ?
N2 Li8 Li2 65.18(13) 3_677 3_677 ?
N3 Li8 Li2 162.62(18) . 3_677 ?
C100 Li8 Li2 67.07(13) 3_677 3_677 ?
Li7 Li8 Li2 107.60(17) . 3_677 ?
B1 Li8 Li2 103.18(15) . 3_677 ?
Li3 Li8 Li2 133.81(19) . 3_677 ?
N4 Li8 Li2 128.54(15) . 3_677 ?
B1 Li8 Li2 57.33(11) 3_677 3_677 ?
Li7 Li8 Li2 55.24(12) 3_677 3_677 ?
C100 N1 N2 112.82(17) . . ?
C100 N1 Li2 134.88(19) . . ?
N2 N1 Li2 111.94(16) . . ?
C100 N1 Li8 91.81(17) . 3_677 ?
N2 N1 Li8 71.22(14) . 3_677 ?
Li2 N1 Li8 97.21(18) . 3_677 ?
C100 N1 Li5 110.47(18) . . ?
N2 N1 Li5 66.42(15) . . ?
Li2 N1 Li5 92.20(18) . . ?
Li8 N1 Li5 137.06(17) 3_677 . ?
B1 N2 N1 111.21(16) . . ?
B1 N2 Li1 107.28(18) . . ?
N1 N2 Li1 135.27(18) . . ?
B1 N2 Li5 87.89(17) . . ?
N1 N2 Li5 72.09(15) . . ?
Li1 N2 Li5 87.67(19) . . ?
B1 N2 Li8 100.24(16) . 3_677 ?
N1 N2 Li8 67.01(14) . 3_677 ?
Li1 N2 Li8 126.9(2) . 3_677 ?
Li5 N2 Li8 138.50(17) . 3_677 ?
B1 N2 Li7 74.59(16) . 3_677 ?
N1 N2 Li7 139.32(16) . 3_677 ?
Li1 N2 Li7 72.62(17) . 3_677 ?
Li5 N2 Li7 147.79(17) . 3_677 ?
Li8 N2 Li7 72.33(15) 3_677 3_677 ?
C106 N3 N4 114.40(17) . . ?
C106 N3 Li3 136.36(19) . . ?
N4 N3 Li3 105.27(17) . . ?
C106 N3 Li8 118.95(18) . . ?
N4 N3 Li8 91.55(14) . . ?
Li3 N3 Li8 75.78(17) . . ?
C106 N3 Li4 106.72(18) . . ?
N4 N3 Li4 63.74(14) . . ?
Li3 N3 Li4 74.76(17) . . ?
Li8 N3 Li4 134.05(17) . . ?
C106 N3 Li7 83.06(15) . . ?
N4 N3 Li7 55.96(13) . . ?
Li3 N3 Li7 136.61(18) . . ?
Li8 N3 Li7 67.08(14) . . ?
Li4 N3 Li7 116.67(16) . . ?
B1 N4 N3 109.36(16) . . ?
B1 N4 Li7 105.06(17) . . ?
N3 N4 Li7 85.21(16) . . ?
B1 N4 Li2 106.12(17) . . ?
N3 N4 Li2 144.43(17) . . ?
Li7 N4 Li2 88.15(18) . . ?
B1 N4 Li4 100.36(17) . . ?
N3 N4 Li4 75.63(16) . . ?
Li7 N4 Li4 152.12(19) . . ?
Li2 N4 Li4 95.70(18) . . ?
B1 N4 Li8 68.73(14) . . ?
N3 N4 Li8 54.36(12) . . ?
Li7 N4 Li8 63.63(14) . . ?
Li2 N4 Li8 147.18(17) . . ?
Li4 N4 Li8 117.10(16) . . ?
C112 N5 N6 113.89(18) . . ?
C112 N5 Li1 133.4(2) . . ?
N6 N5 Li1 111.25(17) . . ?
C112 N5 Li7 105.49(18) . 3_677 ?
N6 N5 Li7 74.05(14) . 3_677 ?
Li1 N5 Li7 76.26(18) . 3_677 ?
C112 N5 Li6 113.91(19) . . ?
N6 N5 Li6 74.16(16) . . ?
Li1 N5 Li6 88.8(2) . . ?
Li7 N5 Li6 136.71(19) 3_677 . ?
B1 N6 N5 110.90(16) . . ?
B1 N6 Li8 91.78(16) . . ?
N5 N6 Li8 137.87(17) . . ?
B1 N6 Li3 98.14(17) . . ?
N5 N6 Li3 130.57(17) . . ?
Li8 N6 Li3 76.90(17) . . ?
B1 N6 Li7 75.41(16) . 3_677 ?
N5 N6 Li7 63.59(13) . 3_677 ?
Li8 N6 Li7 90.40(16) . 3_677 ?
Li3 N6 Li7 165.70(17) . 3_677 ?
B1 N6 Li6 98.33(17) . . ?
N5 N6 Li6 64.98(16) . . ?
Li8 N6 Li6 148.40(19) . . ?
Li3 N6 Li6 72.08(18) . . ?
Li7 N6 Li6 121.08(18) 3_677 . ?
C200 N7 N8 116.6(2) . . ?
C200 N7 Li4 117.09(19) . . ?
N8 N7 Li4 72.94(17) . . ?
C200 N7 Li3 125.0(2) . . ?
N8 N7 Li3 118.34(18) . . ?
Li4 N7 Li3 77.96(18) . . ?
C200 N7 Li6 129.96(19) . . ?
N8 N7 Li6 67.34(18) . . ?
Li4 N7 Li6 111.58(19) . . ?
Li3 N7 Li6 75.28(19) . . ?
N7 N8 Li5 143.88(19) . . ?
N7 N8 Li6 70.34(19) . . ?
Li5 N8 Li6 100.6(2) . . ?
N7 N8 Li4 65.33(16) . . ?
Li5 N8 Li4 86.54(18) . . ?
Li6 N8 Li4 109.03(19) . . ?
C13 O1 C10 110.4(8) . . ?
C13 O1 Li1 121.3(7) . . ?
C10 O1 Li1 122.2(7) . . ?
O1 C10 C11 105.4(9) . . ?
C12 C11 C10 108.0(8) . . ?
C11 C12 C13 107.5(7) . . ?
O1 C13 C12 102.9(7) . . ?
C13' O1' C10' 109.3(8) . . ?
C13' O1' Li1 126.7(6) . . ?
C10' O1' Li1 124.0(6) . . ?
O1' C10' C11' 100.5(8) . . ?
C12' C11' C10' 100.9(7) . . ?
C11' C12' C13' 96.4(7) . . ?
O1' C13' C12' 103.8(8) . . ?
C20 O2 C23 108.1(11) . . ?
C20 O2 Li2 121.0(14) . . ?
C23 O2 Li2 130.9(15) . . ?
O2 C20 C21 105.8(10) . . ?
C20 C21 C22 106.6(10) . . ?
C21 C22 C23 98.7(11) . . ?
O2 C23 C22 104.6(10) . . ?
C20' O2' C23' 109.8(10) . . ?
C20' O2' Li2 128.5(12) . . ?
C23' O2' Li2 121.8(12) . . ?
O2' C20' C21' 106.9(9) . . ?
C20' C21' C22' 108.0(8) . . ?
C21' C22' C23' 105.4(9) . . ?
O2' C23' C22' 106.3(10) . . ?
C30 O3 C33 108.7(6) . . ?
C30 O3 Li3 132.5(5) . . ?
C33 O3 Li3 117.2(5) . . ?
O3 C30 C31 109.7(6) . . ?
C32 C31 C30 104.3(6) . . ?
C31 C32 C33 106.2(6) . . ?
O3 C33 C32 106.1(6) . . ?
C30' O3' C33' 107.9(8) . . ?
C30' O3' Li3 137.6(7) . . ?
C33' O3' Li3 113.9(6) . . ?
O3' C30' C31' 110.2(8) . . ?
C30' C31' C32' 103.3(7) . . ?
C31' C32' C33' 105.3(7) . . ?
O3' C33' C32' 105.4(8) . . ?
C43 O4 C40 103.7(8) . . ?
C43 O4 Li4 127.0(10) . . ?
C40 O4 Li4 117.7(13) . . ?
O4 C40 C41 106.7(8) . . ?
C42 C41 C40 105.1(8) . . ?
C41 C42 C43 103.8(7) . . ?
O4 C43 C42 105.2(9) . . ?
C43' O4' C40' 106.8(10) . . ?
C43' O4' Li4 121.6(14) . . ?
C40' O4' Li4 125.9(10) . . ?
O4' C40' C41' 108.7(9) . . ?
C42' C41' C40' 104.2(8) . . ?
C41' C42' C43' 105.4(8) . . ?
O4' C43' C42' 105.1(9) . . ?
C50 O5 C53 107.79(19) . . ?
C50 O5 Li5 127.05(14) . . ?
C53 O5 Li5 125.1(2) . . ?
O5 C50 C51 115.9(4) . . ?
O5 C50 C51' 105.5(6) . . ?
C52 C51 C50 96.0(5) . . ?
C51 C52 C53 117.4(5) . . ?
C52' C51' C50 109.2(10) . . ?
C53 C52' C51' 103.5(10) . . ?
O5 C53 C52' 110.0(7) . . ?
O5 C53 C52 100.7(4) . . ?
C60 O6 C63 103.7(8) . . ?
C60 O6 Li6 138.3(9) . . ?
C63 O6 Li6 118.0(10) . . ?
O6 C60 C61 105.0(7) . . ?
C60 C61 C62 104.2(7) . . ?
C63 C62 C61 103.0(8) . . ?
O6 C63 C62 104.4(11) . . ?
C60' O6' C63' 107.5(10) . . ?
C60' O6' Li6 134.1(9) . . ?
C63' O6' Li6 116.6(12) . . ?
O6' C60' C61' 107.0(9) . . ?
C60' C61' C62' 103.2(8) . . ?
C63' C62' C61' 104.0(9) . . ?
O6' C63' C62' 103.4(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
B1 N6 1.463(3) . ?
B1 N4 1.463(3) . ?
B1 N2 1.465(3) . ?
B1 Li7 2.260(5) 3_677 ?
B1 Li5 2.480(5) . ?
B1 Li8 2.534(4) . ?
B1 Li3 2.722(5) . ?
B1 Li4 2.732(5) . ?
B1 Li7 2.748(4) . ?
B1 Li2 2.775(4) . ?
B1 Li8 2.776(4) 3_677 ?
B1 Li1 2.777(5) . ?
C100 N1 1.373(3) . ?
C100 C101 1.408(3) . ?
C100 C105 1.421(3) . ?
C100 Li8 2.505(4) 3_677 ?
C101 C102 1.382(3) . ?
C102 C103 1.367(4) . ?
C103 C104 1.383(4) . ?
C104 C105 1.376(4) . ?
C106 N3 1.362(3) . ?
C106 C107 1.404(3) . ?
C106 C111 1.426(3) . ?
C106 Li7 2.592(4) . ?
C107 C108 1.394(4) . ?
C107 Li7 2.574(5) . ?
C108 C109 1.379(5) . ?
C109 C110 1.369(5) . ?
C110 C111 1.382(4) . ?
C112 N5 1.359(3) . ?
C112 C113 1.407(4) . ?
C112 C117 1.428(4) . ?
C112 Li7 2.688(4) 3_677 ?
C113 C114 1.381(4) . ?
C114 C115 1.382(5) . ?
C115 C116 1.398(5) . ?
C116 C117 1.374(4) . ?
C200 C201 1.3900 . ?
C200 C205 1.3900 . ?
C200 N7 1.391(2) . ?
C201 C202 1.3900 . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
Li1 O1' 1.858(11) . ?
Li1 O1 1.912(10) . ?
Li1 N2 1.963(4) . ?
Li1 N5 1.971(5) . ?
Li1 Li7 2.442(6) 3_677 ?
Li1 Li5 2.784(6) . ?
Li1 Li6 2.827(7) . ?
Li2 O2' 1.881(15) . ?
Li2 N1 1.939(4) . ?
Li2 O2 1.970(17) . ?
Li2 N4 1.986(4) . ?
Li2 Li7 2.756(6) . ?
Li2 Li5 2.938(6) . ?
Li2 Li8 2.995(6) 3_677 ?
Li2 Li4 3.000(6) . ?
Li3 O3 1.934(9) . ?
Li3 N3 2.001(4) . ?
Li3 O3' 2.040(12) . ?
Li3 N7 2.055(5) . ?
Li3 N6 2.097(5) . ?
Li3 Li6 2.527(7) . ?
Li3 Li8 2.564(6) . ?
Li3 Li4 2.572(6) . ?
Li4 O4' 1.88(2) . ?
Li4 N7 2.033(5) . ?
Li4 O4 2.042(19) . ?
Li4 N4 2.059(4) . ?
Li4 N8 2.139(5) . ?
Li4 N3 2.225(5) . ?
Li4 Li5 2.827(6) . ?
Li4 Li6 3.404(6) . ?
Li5 O5 1.970(4) . ?
Li5 N8 1.981(5) . ?
Li5 N2 2.055(4) . ?
Li5 N1 2.134(4) . ?
Li5 Li6 3.095(6) . ?
Li6 O6 2.038(11) . ?
Li6 N8 2.041(5) . ?
Li6 O6' 2.062(11) . ?
Li6 N5 2.068(5) . ?
Li6 N7 2.083(5) . ?
Li6 N6 2.196(4) . ?
Li7 N4 1.976(4) . ?
Li7 N5 1.985(4) 3_677 ?
Li7 N6 2.131(4) 3_677 ?
Li7 N2 2.154(4) 3_677 ?
Li7 B1 2.260(5) 3_677 ?
Li7 N3 2.377(4) . ?
Li7 Li1 2.442(6) 3_677 ?
Li7 Li8 2.517(5) . ?
Li7 C112 2.688(4) 3_677 ?
Li8 N6 2.025(4) . ?
Li8 N1 2.053(4) 3_677 ?
Li8 N2 2.111(4) 3_677 ?
Li8 N3 2.168(4) . ?
Li8 C100 2.505(4) 3_677 ?
Li8 N4 2.667(4) . ?
Li8 B1 2.776(4) 3_677 ?
Li8 Li7 2.950(5) 3_677 ?
Li8 Li2 2.995(6) 3_677 ?
N1 N2 1.486(2) . ?
N1 Li8 2.053(4) 3_677 ?
N2 Li8 2.111(4) 3_677 ?
N2 Li7 2.154(4) 3_677 ?
N3 N4 1.495(2) . ?
N5 N6 1.493(2) . ?
N5 Li7 1.985(4) 3_677 ?
N6 Li7 2.131(4) 3_677 ?
N7 N8 1.489(3) . ?
O1 C13 1.416(9) . ?
O1 C10 1.446(10) . ?
C10 C11 1.466(12) . ?
C11 C12 1.428(15) . ?
C12 C13 1.520(9) . ?
O1' C13' 1.422(9) . ?
O1' C10' 1.456(10) . ?
C10' C11' 1.518(11) . ?
C11' C12' 1.481(15) . ?
C12' C13' 1.519(11) . ?
O2 C20 1.416(12) . ?
O2 C23 1.453(11) . ?
C20 C21 1.479(12) . ?
C21 C22 1.492(9) . ?
C22 C23 1.505(12) . ?
O2' C20' 1.416(10) . ?
O2' C23' 1.447(11) . ?
C20' C21' 1.473(11) . ?
C21' C22' 1.485(9) . ?
C22' C23' 1.487(10) . ?
O3 C30 1.400(8) . ?
O3 C33 1.439(8) . ?
C30 C31 1.470(8) . ?
C31 C32 1.463(11) . ?
C32 C33 1.485(9) . ?
O3' C30' 1.415(10) . ?
O3' C33' 1.441(10) . ?
C30' C31' 1.454(11) . ?
C31' C32' 1.483(12) . ?
C32' C33' 1.486(11) . ?
O4 C43 1.414(12) . ?
O4 C40 1.433(11) . ?
C40 C41 1.489(12) . ?
C41 C42 1.479(15) . ?
C42 C43 1.489(8) . ?
O4' C43' 1.414(11) . ?
O4' C40' 1.429(13) . ?
C40' C41' 1.495(11) . ?
C41' C42' 1.476(17) . ?
C42' C43' 1.504(11) . ?
O5 C50 1.4122 . ?
O5 C53 1.432(4) . ?
C50 C51 1.4974(11) . ?
C50 C51' 1.4988(11) . ?
C51 C52 1.433(8) . ?
C52 C53 1.531(7) . ?
C51' C52' 1.465(10) . ?
C52' C53 1.456(14) . ?
O6 C60 1.429(9) . ?
O6 C63 1.433(11) . ?
C60 C61 1.505(10) . ?
C61 C62 1.538(10) . ?
C62 C63 1.470(11) . ?
O6' C60' 1.409(10) . ?
O6' C63' 1.425(11) . ?
C60' C61' 1.499(11) . ?
C61' C62' 1.555(13) . ?
C62' C63' 1.487(12) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 1.000 0.500 129.1 21.2
2 0.500 0.500 0.000 129.0 21.2
