#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:27:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179664 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511741.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_4511741
loop_
_publ_author_name
'Aliev, Sokhrab B.'
'Samsonenko, Denis G.'
'Rakhmanova, Mariana I.'
'Dybtsev, Danil N.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Syntheses and Structural Characterization of Lithium Carboxylate
 Frameworks and Guest-Dependent Photoluminescence Study
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4355
_journal_paper_doi               10.1021/cg500477s
_journal_volume                  14
_journal_year                    2014
_chemical_formula_structural
'(Li5 (H2 O) (C5 H9 N O)6 (C9 H5 O6) (C9 H4 O6)2) . (C5 H9 N O) . (C2 H5 O H)'
_chemical_formula_sum            'C64 H84 Li5 N7 O27'
_chemical_formula_weight         1418.08
_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                 91.924(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3128(4)
_cell_length_b                   16.4758(5)
_cell_length_c                   29.1404(8)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.41
_cell_volume                     7827.5(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            60055
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.365
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         17997
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.452
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.1004
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3227
_refine_ls_wR_factor_ref         0.3444
_reflns_number_gt                12636
_reflns_number_total             17997
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg500477s_si_002.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511737--4511741.cif.
;
_cod_database_code               4511741
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
Li1 Li -1.1439(3) 0.3778(3) 0.07736(15) 0.0337(10) Uani 1 1 d . . .
Li2 Li -1.1522(2) 0.2162(3) 0.13654(15) 0.0355(10) Uani 1 1 d . . .
Li3 Li -0.5962(3) 0.3149(4) 0.24456(19) 0.0530(15) Uani 1 1 d . . .
Li4 Li -0.8497(2) 0.7087(2) 0.19147(13) 0.0229(8) Uani 1 1 d . . .
Li5 Li -1.6566(3) 0.2434(4) -0.03233(18) 0.0526(15) Uani 1 1 d . . .
O11 O -1.05666(11) 0.38522(11) 0.12224(7) 0.0347(5) Uani 1 1 d . . .
O12 O -1.04320(10) 0.25693(11) 0.14615(7) 0.0317(4) Uani 1 1 d . . .
C11 C -1.02123(13) 0.32966(15) 0.14442(8) 0.0238(5) Uani 1 1 d . . .
O13 O -0.79466(13) 0.17362(13) 0.23144(10) 0.0611(8) Uani 1 1 d . A .
O14 O -0.70288(10) 0.26386(11) 0.25676(6) 0.0296(4) Uani 1 1 d . . .
C12 C -0.76843(15) 0.24446(16) 0.23615(10) 0.0303(6) Uani 1 1 d . . .
O15 O -0.77151(14) 0.54683(13) 0.24584(9) 0.0550(7) Uani 1 1 d . . .
O16 O -0.86649(11) 0.59485(11) 0.19608(7) 0.0350(5) Uani 1 1 d . . .
C13 C -0.83102(14) 0.53895(15) 0.21535(9) 0.0275(5) Uani 1 1 d . . .
C14 C -0.94385(12) 0.35253(14) 0.17215(8) 0.0221(5) Uani 1 1 d . A .
C15 C -0.89323(14) 0.29112(15) 0.19030(9) 0.0258(5) Uani 1 1 d . . .
H15 H -0.9075 0.2359 0.1852 0.031 Uiso 1 1 calc R A .
C16 C -0.82178(13) 0.31045(15) 0.21586(8) 0.0262(5) Uani 1 1 d . A .
C17 C -0.80225(13) 0.39132(15) 0.22408(8) 0.0257(5) Uani 1 1 d . . .
H17 H -0.7544 0.4048 0.2420 0.031 Uiso 1 1 calc R A .
C18 C -0.85258(14) 0.45279(14) 0.20622(8) 0.0243(5) Uani 1 1 d . A .
C19 C -0.92283(13) 0.43307(15) 0.17985(8) 0.0232(5) Uani 1 1 d . . .
H19 H -0.9564 0.4751 0.1671 0.028 Uiso 1 1 calc R A .
O21 O -1.20464(10) 0.27141(12) 0.08282(6) 0.0318(4) Uani 1 1 d . . .
O22 O -1.33605(13) 0.2424(2) 0.09337(7) 0.0685(9) Uani 1 1 d . . .
C21 C -1.27682(15) 0.2601(2) 0.06864(9) 0.0353(6) Uani 1 1 d . . .
O23 O -1.54094(12) 0.2702(2) -0.03321(7) 0.0658(9) Uani 1 1 d . . .
O24 O -1.49642(12) 0.3024(3) -0.10221(8) 0.0838(11) Uani 1 1 d . . .
C22 C -1.48619(16) 0.2831(3) -0.05989(9) 0.0505(9) Uani 1 1 d . . .
O25 O -1.20557(10) 0.27687(13) -0.13546(6) 0.0343(5) Uani 1 1 d . . .
O26 O -1.11575(10) 0.25182(14) -0.07799(6) 0.0380(5) Uani 1 1 d . . .
C23 C -1.18936(13) 0.26645(16) -0.09486(8) 0.0249(5) Uani 1 1 d . . .
C24 C -1.29712(14) 0.26560(17) 0.01813(8) 0.0283(6) Uani 1 1 d . . .
C25 C -1.37854(14) 0.27022(19) 0.00267(9) 0.0333(6) Uani 1 1 d . . .
H25 H -1.4212 0.2685 0.0241 0.040 Uiso 1 1 calc R . .
C26 C -1.39787(14) 0.2774(2) -0.04417(9) 0.0367(7) Uani 1 1 d . . .
C27 C -1.33546(14) 0.27692(18) -0.07560(9) 0.0316(6) Uani 1 1 d . . .
H27 H -1.3483 0.2819 -0.1075 0.038 Uiso 1 1 calc R . .
C28 C -1.25424(13) 0.26915(16) -0.06015(8) 0.0242(5) Uani 1 1 d . . .
C29 C -1.23502(13) 0.26452(16) -0.01336(8) 0.0244(5) Uani 1 1 d . . .
H29 H -1.1794 0.2606 -0.0029 0.029 Uiso 1 1 calc R . .
O31 O -1.21371(13) 0.2304(2) 0.19170(8) 0.0779(10) Uani 1 1 d . . .
O32 O -1.34681(14) 0.2454(2) 0.17613(7) 0.0818(11) Uani 1 1 d . . .
C31 C -1.28405(16) 0.2384(3) 0.20386(9) 0.0485(9) Uani 1 1 d . . .
O33 O -1.54635(9) 0.26341(11) 0.29886(6) 0.0255(4) Uani 1 1 d . . .
O34 O -1.49886(11) 0.25340(18) 0.37099(7) 0.0540(7) Uani 1 1 d . . .
C32 C -1.48961(14) 0.25591(17) 0.32856(8) 0.0277(5) Uani 1 1 d . . .
O35 O -1.20811(13) 0.2294(2) 0.40933(8) 0.0821(11) Uani 1 1 d . . .
O36 O -1.12404(12) 0.1925(2) 0.35420(8) 0.0751(10) Uani 1 1 d . . .
C33 C -1.19326(16) 0.2150(3) 0.36906(10) 0.0581(11) Uani 1 1 d . . .
C34 C -1.30462(15) 0.2383(2) 0.25349(9) 0.0399(7) Uani 1 1 d . . .
C35 C -1.38500(15) 0.24921(19) 0.26679(8) 0.0329(6) Uani 1 1 d . . .
H35 H -1.4275 0.2572 0.2442 0.039 Uiso 1 1 calc R . .
C36 C -1.40330(14) 0.24845(18) 0.31306(9) 0.0309(6) Uani 1 1 d . . .
C37 C -1.33991(15) 0.2368(2) 0.34579(9) 0.0404(7) Uani 1 1 d . . .
H37 H -1.3516 0.2369 0.3775 0.048 Uiso 1 1 calc R . .
C38 C -1.25979(16) 0.2249(3) 0.33239(10) 0.0512(10) Uani 1 1 d . . .
C39 C -1.24193(16) 0.2256(2) 0.28622(9) 0.0473(9) Uani 1 1 d . . .
H39 H -1.1872 0.2175 0.2770 0.057 Uiso 1 1 calc R . .
O1P O -1.10210(12) 0.39915(14) 0.01728(7) 0.0419(5) Uani 1 1 d U . .
C11P C -1.0384(2) 0.3832(2) -0.00175(14) 0.0565(9) Uani 1 1 d U . .
C12P C -0.9764(3) 0.3212(4) 0.0156(3) 0.113(2) Uani 1 1 d U . .
H12A H -1.0029 0.2680 0.0206 0.135 Uiso 1 1 calc R . .
H12B H -0.9493 0.3393 0.0447 0.135 Uiso 1 1 calc R . .
C13P C -0.9147(4) 0.3160(7) -0.0229(3) 0.143(3) Uani 1 1 d U . .
H13A H -0.8578 0.3155 -0.0100 0.171 Uiso 1 1 calc R . .
H13B H -0.9237 0.2660 -0.0413 0.171 Uiso 1 1 calc R . .
C14P C -0.9289(4) 0.3870(5) -0.0508(3) 0.131(2) Uani 1 1 d U . .
H14A H -0.9259 0.3733 -0.0838 0.158 Uiso 1 1 calc R . .
H14B H -0.8875 0.4293 -0.0433 0.158 Uiso 1 1 calc R . .
N1P N -1.0122(3) 0.4158(3) -0.04023(16) 0.0911(14) Uani 1 1 d U . .
C15P C -1.0566(6) 0.4655(5) -0.0669(2) 0.135(3) Uani 1 1 d U . .
H15A H -1.0242 0.4828 -0.0929 0.202 Uiso 1 1 calc R . .
H15B H -1.0723 0.5132 -0.0491 0.202 Uiso 1 1 calc R . .
H15C H -1.1060 0.4373 -0.0783 0.202 Uiso 1 1 calc R . .
O2P O -1.23270(18) 0.4509(2) 0.09239(10) 0.0777(9) Uani 1 1 d U . .
C21P C -1.2599(4) 0.4661(3) 0.13021(19) 0.0986(17) Uani 1 1 d U . .
C22P C -1.2153(6) 0.4855(6) 0.1714(2) 0.147(3) Uani 1 1 d U . .
H22A H -1.1887 0.5392 0.1687 0.176 Uiso 1 1 calc R . .
H22B H -1.1723 0.4443 0.1779 0.176 Uiso 1 1 calc R . .
C23P C -1.2759(8) 0.4869(7) 0.2094(3) 0.174(3) Uani 1 1 d U . .
H23A H -1.2669 0.4400 0.2302 0.209 Uiso 1 1 calc R . .
H23B H -1.2699 0.5375 0.2276 0.209 Uiso 1 1 calc R . .
C24P C -1.3534(7) 0.4829(6) 0.1880(3) 0.173(3) Uani 1 1 d U . .
H24A H -1.3822 0.5354 0.1907 0.208 Uiso 1 1 calc R . .
H24B H -1.3867 0.4401 0.2023 0.208 Uiso 1 1 calc R . .
N2P N -1.3403(5) 0.4637(4) 0.1397(3) 0.142(2) Uani 1 1 d U . .
C25P C -1.3988(7) 0.4613(7) 0.1123(5) 0.188(5) Uani 1 1 d U . .
H25A H -1.4499 0.4627 0.1290 0.282 Uiso 1 1 calc R . .
H25B H -1.3965 0.4111 0.0943 0.282 Uiso 1 1 calc R . .
H25C H -1.3967 0.5082 0.0917 0.282 Uiso 1 1 calc R . .
O3P O -1.1520(3) 0.1022(2) 0.12419(15) 0.1017(13) Uani 1 1 d U . .
C31P C -1.1407(6) 0.0466(6) 0.1045(3) 0.139(2) Uani 1 1 d U . .
C32P C -1.1458(7) -0.0344(5) 0.1154(4) 0.153(3) Uani 1 1 d U . .
H32A H -1.2031 -0.0473 0.1230 0.184 Uiso 1 1 calc R . .
H32B H -1.1106 -0.0453 0.1430 0.184 Uiso 1 1 calc R . .
C33P C -1.1206(8) -0.0883(6) 0.0778(4) 0.172(3) Uani 1 1 d U . .
H33A H -1.1673 -0.1221 0.0666 0.207 Uiso 1 1 calc R . .
H33B H -1.0755 -0.1246 0.0885 0.207 Uiso 1 1 calc R . .
C34P C -1.0925(8) -0.0338(7) 0.0406(4) 0.194(3) Uani 1 1 d U . .
H34A H -1.1279 -0.0398 0.0126 0.233 Uiso 1 1 calc R . .
H34B H -1.0351 -0.0460 0.0331 0.233 Uiso 1 1 calc R . .
N3P N -1.0995(7) 0.0497(6) 0.0601(4) 0.195(3) Uani 1 1 d U . .
C35P C -1.0789(11) 0.1165(10) 0.0403(6) 0.246(6) Uani 1 1 d U . .
H35A H -1.0998 0.1627 0.0575 0.368 Uiso 1 1 calc R . .
H35B H -1.1024 0.1175 0.0089 0.368 Uiso 1 1 calc R . .
H35C H -1.0190 0.1198 0.0395 0.368 Uiso 1 1 calc R . .
O4P O -0.5649(2) 0.2807(4) 0.18704(12) 0.1324(18) Uani 1 1 d U A .
C41P C -0.5526(4) 0.2446(6) 0.1542(2) 0.118(2) Uani 1 1 d U . .
C42P C -0.5465(4) 0.2655(6) 0.1065(2) 0.131(2) Uani 1 1 d U A .
H42A H -0.4941 0.2938 0.1011 0.158 Uiso 1 1 calc R . .
H42B H -0.5924 0.3014 0.0965 0.158 Uiso 1 1 calc R . .
C43P C -0.5503(6) 0.1889(8) 0.0814(3) 0.171(3) Uani 1 1 d U . .
H43A H -0.5148 0.1911 0.0545 0.205 Uiso 1 1 calc R A .
H43B H -0.6072 0.1776 0.0704 0.205 Uiso 1 1 calc R . .
C44P C -0.5193(7) 0.1207(7) 0.1160(3) 0.177(3) Uani 1 1 d U A .
H44A H -0.5489 0.0688 0.1110 0.213 Uiso 1 1 calc R . .
H44B H -0.4595 0.1115 0.1146 0.213 Uiso 1 1 calc R . .
N4P N -0.5416(5) 0.1602(6) 0.1589(2) 0.151(2) Uani 1 1 d U A .
C45P C -0.5328(8) 0.1177(6) 0.2023(3) 0.170(4) Uani 1 1 d U . .
H45A H -0.5255 0.0596 0.1966 0.255 Uiso 1 1 calc R A .
H45B H -0.5821 0.1260 0.2200 0.255 Uiso 1 1 calc R . .
H45C H -0.4848 0.1387 0.2196 0.255 Uiso 1 1 calc R . .
O5P O -0.5881(3) 0.4171(4) 0.2321(3) 0.0867(19) Uani 0.535(5) 1 d PDU A 1
C51P C -0.5541(3) 0.4820(5) 0.2418(2) 0.0700(18) Uani 0.535(5) 1 d PDU A 1
C52P C -0.4973(4) 0.4907(5) 0.2842(3) 0.093(2) Uani 0.535(5) 1 d PDU A 1
H52A H -0.4494 0.4540 0.2826 0.111 Uiso 0.535(5) 1 calc PR A 1
H52B H -0.5267 0.4796 0.3127 0.111 Uiso 0.535(5) 1 calc PR A 1
C53P C -0.4718(5) 0.5799(6) 0.2811(3) 0.085(2) Uani 0.535(5) 1 d PDU A 1
H53A H -0.4889 0.6094 0.3088 0.102 Uiso 0.535(5) 1 calc PR A 1
H53B H -0.4114 0.5839 0.2796 0.102 Uiso 0.535(5) 1 calc PR A 1
C54P C -0.5121(5) 0.6177(5) 0.2384(3) 0.079(2) Uani 0.535(5) 1 d PDU A 1
H54A H -0.5479 0.6638 0.2464 0.095 Uiso 0.535(5) 1 calc PR A 1
H54B H -0.4707 0.6365 0.2167 0.095 Uiso 0.535(5) 1 calc PR A 1
N5P N -0.5599(3) 0.5498(3) 0.21946(19) 0.0572(14) Uani 0.535(5) 1 d PDU A 1
C55P C -0.6099(5) 0.5583(7) 0.1780(3) 0.077(2) Uani 0.535(5) 1 d PDU A 1
H55A H -0.6051 0.6138 0.1663 0.116 Uiso 0.535(5) 1 calc PR A 1
H55B H -0.6673 0.5470 0.1847 0.116 Uiso 0.535(5) 1 calc PR A 1
H55C H -0.5913 0.5198 0.1549 0.116 Uiso 0.535(5) 1 calc PR A 1
O5X O -0.5787(4) 0.4361(3) 0.2599(2) 0.0565(15) Uani 0.465(5) 1 d PDU A 2
C51X C -0.5724(4) 0.4976(5) 0.2361(3) 0.071(2) Uani 0.465(5) 1 d PDU A 2
C52X C -0.6094(4) 0.5030(5) 0.1853(3) 0.070(2) Uani 0.465(5) 1 d PDU A 2
H52C H -0.5841 0.4621 0.1653 0.084 Uiso 0.465(5) 1 calc PR A 2
H52D H -0.6696 0.4947 0.1845 0.084 Uiso 0.465(5) 1 calc PR A 2
C53X C -0.5884(6) 0.5865(6) 0.1710(3) 0.086(2) Uani 0.465(5) 1 d PDU A 2
H53C H -0.6391 0.6175 0.1635 0.103 Uiso 0.465(5) 1 calc PR A 2
H53D H -0.5550 0.5847 0.1432 0.103 Uiso 0.465(5) 1 calc PR A 2
C54X C -0.5400(5) 0.6277(5) 0.2102(3) 0.075(2) Uani 0.465(5) 1 d PDU A 2
H54C H -0.4844 0.6432 0.2009 0.090 Uiso 0.465(5) 1 calc PR A 2
H54D H -0.5689 0.6765 0.2213 0.090 Uiso 0.465(5) 1 calc PR A 2
N5X N -0.5369(4) 0.5650(5) 0.2444(2) 0.0772(18) Uani 0.465(5) 1 d PDU A 2
C55X C -0.5039(7) 0.5669(9) 0.2908(4) 0.091(3) Uani 0.465(5) 1 d PDU A 2
H55D H -0.4767 0.6191 0.2966 0.136 Uiso 0.465(5) 1 calc PR A 2
H55E H -0.4640 0.5228 0.2952 0.136 Uiso 0.465(5) 1 calc PR A 2
H55F H -0.5484 0.5599 0.3122 0.136 Uiso 0.465(5) 1 calc PR A 2
O6P O -1.70502(13) 0.30311(15) 0.01734(7) 0.0458(5) Uani 1 1 d U . .
C61P C -1.6993(2) 0.3759(2) 0.02274(12) 0.0511(8) Uani 1 1 d U . .
C62P C -1.6636(3) 0.4367(3) -0.00919(18) 0.0827(13) Uani 1 1 d U . .
H62A H -1.6056 0.4235 -0.0149 0.099 Uiso 1 1 calc R . .
H62B H -1.6949 0.4373 -0.0389 0.099 Uiso 1 1 calc R . .
C63P C -1.6699(5) 0.5156(4) 0.0141(3) 0.122(2) Uani 1 1 d U . .
H63A H -1.6146 0.5395 0.0189 0.147 Uiso 1 1 calc R . .
H63B H -1.7034 0.5533 -0.0051 0.147 Uiso 1 1 calc R . .
C64P C -1.7077(5) 0.5041(4) 0.0581(3) 0.129(2) Uani 1 1 d U . .
H64A H -1.7593 0.5354 0.0596 0.155 Uiso 1 1 calc R . .
H64B H -1.6701 0.5210 0.0837 0.155 Uiso 1 1 calc R . .
N6P N -1.7238(3) 0.4162(2) 0.05970(15) 0.0829(11) Uani 1 1 d U . .
C65P C -1.7594(6) 0.3776(5) 0.0978(2) 0.139(3) Uani 1 1 d U . .
H65A H -1.7723 0.4184 0.1209 0.208 Uiso 1 1 calc R . .
H65B H -1.7206 0.3380 0.1111 0.208 Uiso 1 1 calc R . .
H65C H -1.8098 0.3497 0.0875 0.208 Uiso 1 1 calc R . .
O5M O -1.6686(2) 0.1270(3) -0.01954(15) 0.1089(13) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O11 Li1 Li2 74.09(16) . . ?
O11 Li1 O21 111.0(2) . . yes
O11 Li1 O1P 109.4(2) . . yes
O11 Li1 O2P 110.5(3) . . yes
O21 Li1 Li2 36.99(12) . . ?
O1P Li1 Li2 131.9(2) . . ?
O1P Li1 O21 114.7(2) . . yes
O1P Li1 O2P 112.3(2) . . yes
O2P Li1 Li2 110.5(2) . . ?
O2P Li1 O21 98.5(2) . . yes
O12 Li2 Li1 74.29(17) . . ?
O12 Li2 O21 109.2(2) . . yes
O12 Li2 O31 109.9(2) . . yes
O12 Li2 O3P 111.3(3) . . yes
O21 Li2 Li1 37.92(13) . . ?
O31 Li2 Li1 112.5(3) . . ?
O31 Li2 O21 112.3(2) . . yes
O3P Li2 Li1 136.1(3) . . ?
O3P Li2 O21 107.8(2) . . yes
O3P Li2 O31 106.2(3) . . yes
O14 Li3 Li4 45.26(14) . 2_345 ?
O14 Li3 O5X 119.3(4) . . yes
O33 Li3 Li4 45.65(14) 1_655 2_345 ?
O33 Li3 O14 90.8(2) 1_655 . yes
O33 Li3 O5X 101.2(3) 1_655 . yes
O4P Li3 Li4 121.9(4) . 2_345 ?
O4P Li3 O14 107.7(3) . . yes
O4P Li3 O33 118.8(4) . 1_655 yes
O4P Li3 O5X 116.7(4) . . yes
O5P Li3 Li4 142.9(5) . 2_345 ?
O5P Li3 O14 121.7(4) . . yes
O5P Li3 O33 124.2(4) . 1_655 yes
O5P Li3 O4P 94.6(4) . . yes
O5P Li3 O5X 24.8(3) . . ?
O5X Li3 Li4 121.2(3) . 2_345 ?
Li3 Li4 C32 68.83(15) 2_355 2_255 ?
O14 Li4 Li3 46.45(14) 2_355 2_355 ?
O14 Li4 O33 92.02(18) 2_355 2_255 yes
O14 Li4 C32 114.99(18) 2_355 2_255 ?
O16 Li4 Li3 122.3(2) . 2_355 ?
O16 Li4 O14 118.0(2) . 2_355 yes
O16 Li4 O25 104.9(2) . 3_365 yes
O16 Li4 O33 108.5(2) . 2_255 yes
O16 Li4 C32 98.84(16) . 2_255 ?
O25 Li4 Li3 132.8(3) 3_365 2_355 ?
O25 Li4 O14 113.5(2) 3_365 2_355 yes
O25 Li4 O33 120.3(2) 3_365 2_255 yes
O25 Li4 C32 104.80(17) 3_365 2_255 ?
O33 Li4 Li3 45.64(14) 2_255 2_355 ?
O33 Li4 C32 23.27(8) 2_255 2_255 ?
O23 Li5 O6P 108.4(3) . . yes
O23 Li5 O5M 109.2(3) . . yes
O35 Li5 O23 109.4(3) 4_565 . yes
O35 Li5 O6P 111.3(3) 4_565 . yes
O35 Li5 O5M 110.6(3) 4_565 . yes
O6P Li5 O5M 107.9(3) . . yes
C11 O11 Li1 129.0(2) . . ?
C11 O12 Li2 126.6(2) . . ?
O11 C11 O12 126.4(2) . . ?
O11 C11 C14 117.0(2) . . ?
O12 C11 C14 116.65(19) . . ?
Li4 O14 Li3 88.29(19) 2_345 . ?
C12 O14 Li3 140.1(2) . . ?
C12 O14 Li4 127.1(2) . 2_345 ?
O13 C12 O14 125.2(2) . . ?
O13 C12 C16 116.2(2) . . ?
O14 C12 C16 118.6(2) . . ?
C13 O16 Li4 135.5(2) . . ?
O15 C13 C18 112.6(2) . . ?
O16 C13 O15 125.0(2) . . ?
O16 C13 C18 122.4(2) . . ?
C15 C14 C11 119.3(2) . . ?
C19 C14 C11 121.24(19) . . ?
C19 C14 C15 119.42(19) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C12 120.4(2) . . ?
C17 C16 C12 120.0(2) . . ?
C17 C16 C15 119.5(2) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.26(19) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.67(19) . . ?
C17 C18 C19 119.9(2) . . ?
C19 C18 C13 120.4(2) . . ?
C14 C19 C18 120.4(2) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
Li2 O21 Li1 105.10(19) . . ?
C21 O21 Li1 124.2(2) . . ?
C21 O21 Li2 124.8(2) . . ?
O21 C21 O22 125.3(2) . . ?
O21 C21 C24 119.4(2) . . ?
O22 C21 C24 115.3(2) . . ?
C22 O23 Li5 141.3(2) . . ?
O23 C22 O24 125.6(2) . . ?
O23 C22 C26 120.7(3) . . ?
O24 C22 C26 113.8(2) . . ?
C23 O25 Li4 139.2(2) . 3_365 ?
O25 C23 O26 124.1(2) . . ?
O25 C23 C28 121.4(2) . . ?
O26 C23 C28 114.6(2) . . ?
C25 C24 C21 119.9(2) . . ?
C29 C24 C21 120.3(2) . . ?
C29 C24 C25 119.8(2) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C22 119.1(2) . . ?
C27 C26 C22 121.0(2) . . ?
C27 C26 C25 119.8(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 118.3(2) . . ?
C29 C28 C23 121.5(2) . . ?
C29 C28 C27 120.2(2) . . ?
C24 C29 C28 120.1(2) . . ?
C24 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 O31 Li2 140.6(2) . . ?
O31 C31 O32 124.3(3) . . ?
O31 C31 C34 121.6(2) . . ?
O32 C31 C34 114.1(2) . . ?
Li3 O33 Li4 88.70(19) 1_455 2_245 ?
C32 O33 Li3 152.0(2) . 1_455 ?
C32 O33 Li4 118.76(19) . 2_245 ?
O33 C32 Li4 37.97(13) . 2_245 ?
O33 C32 C36 118.7(2) . . ?
O34 C32 Li4 93.10(17) . 2_245 ?
O34 C32 O33 125.1(2) . . ?
O34 C32 C36 116.2(2) . . ?
C36 C32 Li4 143.5(2) . 2_245 ?
C33 O35 Li5 142.6(3) . 4_666 ?
O35 C33 O36 125.7(3) . . ?
O35 C33 C38 119.7(3) . . ?
O36 C33 C38 114.5(3) . . ?
C35 C34 C31 120.9(2) . . ?
C39 C34 C31 118.7(2) . . ?
C39 C34 C35 120.4(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C32 121.7(2) . . ?
C35 C36 C37 119.0(2) . . ?
C37 C36 C32 119.2(2) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 118.5(3) . . ?
C39 C38 C33 121.3(2) . . ?
C39 C38 C37 120.1(2) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 C34 119.6(2) . . ?
C38 C39 H39 120.2 . . ?
C11P O1P Li1 134.6(3) . . ?
O1P C11P C12P 124.2(4) . . ?
O1P C11P N1P 126.8(4) . . ?
N1P C11P C12P 109.0(4) . . ?
C11P C12P H12A 111.0 . . ?
C11P C12P H12B 111.0 . . ?
C11P C12P C13P 104.0(7) . . ?
H12A C12P H12B 109.0 . . ?
C13P C12P H12A 111.0 . . ?
C13P C12P H12B 111.0 . . ?
C12P C13P H13A 110.6 . . ?
C12P C13P H13B 110.6 . . ?
H13A C13P H13B 108.7 . . ?
C14P C13P C12P 105.7(6) . . ?
C14P C13P H13A 110.6 . . ?
C14P C13P H13B 110.6 . . ?
C13P C14P H14A 110.6 . . ?
C13P C14P H14B 110.6 . . ?
C13P C14P N1P 105.9(6) . . ?
H14A C14P H14B 108.7 . . ?
N1P C14P H14A 110.6 . . ?
N1P C14P H14B 110.6 . . ?
C11P N1P C14P 111.7(6) . . ?
C15P N1P C11P 124.0(5) . . ?
C15P N1P C14P 124.2(6) . . ?
N1P C15P H15A 109.5 . . ?
N1P C15P H15B 109.5 . . ?
N1P C15P H15C 109.5 . . ?
H15A C15P H15B 109.5 . . ?
H15A C15P H15C 109.5 . . ?
H15B C15P H15C 109.5 . . ?
C21P O2P Li1 128.5(3) . . ?
O2P C21P C22P 128.0(6) . . ?
O2P C21P N2P 124.1(7) . . ?
N2P C21P C22P 107.8(6) . . ?
C21P C22P H22A 110.3 . . ?
C21P C22P H22B 110.3 . . ?
C21P C22P C23P 107.2(8) . . ?
H22A C22P H22B 108.5 . . ?
C23P C22P H22A 110.3 . . ?
C23P C22P H22B 110.3 . . ?
C22P C23P H23A 110.5 . . ?
C22P C23P H23B 110.5 . . ?
H23A C23P H23B 108.7 . . ?
C24P C23P C22P 106.1(8) . . ?
C24P C23P H23A 110.5 . . ?
C24P C23P H23B 110.5 . . ?
C23P C24P H24A 110.5 . . ?
C23P C24P H24B 110.5 . . ?
C23P C24P N2P 106.3(7) . . ?
H24A C24P H24B 108.7 . . ?
N2P C24P H24A 110.5 . . ?
N2P C24P H24B 110.5 . . ?
C21P N2P C24P 111.4(9) . . ?
C25P N2P C21P 127.5(8) . . ?
C25P N2P C24P 119.9(9) . . ?
N2P C25P H25A 109.5 . . ?
N2P C25P H25B 109.5 . . ?
N2P C25P H25C 109.5 . . ?
H25A C25P H25B 109.5 . . ?
H25A C25P H25C 109.5 . . ?
H25B C25P H25C 109.5 . . ?
C31P O3P Li2 156.6(6) . . ?
O3P C31P C32P 132.5(10) . . ?
O3P C31P N3P 121.1(8) . . ?
C32P C31P N3P 105.6(10) . . ?
C31P C32P H32A 109.0 . . ?
C31P C32P H32B 109.0 . . ?
C31P C32P C33P 113.0(10) . . ?
H32A C32P H32B 107.8 . . ?
C33P C32P H32A 109.0 . . ?
C33P C32P H32B 109.0 . . ?
C32P C33P H33A 110.5 . . ?
C32P C33P H33B 110.5 . . ?
C32P C33P C34P 106.0(9) . . ?
H33A C33P H33B 108.7 . . ?
C34P C33P H33A 110.5 . . ?
C34P C33P H33B 110.5 . . ?
C33P C34P H34A 110.9 . . ?
C33P C34P H34B 110.9 . . ?
C33P C34P N3P 104.5(10) . . ?
H34A C34P H34B 108.9 . . ?
N3P C34P H34A 110.9 . . ?
N3P C34P H34B 110.9 . . ?
C31P N3P C34P 110.0(9) . . ?
C35P N3P C31P 123.6(12) . . ?
C35P N3P C34P 126.1(13) . . ?
N3P C35P H35A 109.5 . . ?
N3P C35P H35B 109.5 . . ?
N3P C35P H35C 109.5 . . ?
H35A C35P H35B 109.5 . . ?
H35A C35P H35C 109.5 . . ?
H35B C35P H35C 109.5 . . ?
C41P O4P Li3 165.8(6) . . ?
O4P C41P C42P 134.3(9) . . ?
O4P C41P N4P 117.1(7) . . ?
N4P C41P C42P 108.6(8) . . ?
C41P C42P H42A 110.6 . . ?
C41P C42P H42B 110.6 . . ?
C41P C42P C43P 105.9(8) . . ?
H42A C42P H42B 108.7 . . ?
C43P C42P H42A 110.6 . . ?
C43P C42P H42B 110.6 . . ?
C42P C43P H43A 110.4 . . ?
C42P C43P H43B 110.4 . . ?
C42P C43P C44P 106.7(7) . . ?
H43A C43P H43B 108.6 . . ?
C44P C43P H43A 110.4 . . ?
C44P C43P H43B 110.4 . . ?
C43P C44P H44A 112.1 . . ?
C43P C44P H44B 112.1 . . ?
H44A C44P H44B 109.7 . . ?
N4P C44P C43P 98.4(9) . . ?
N4P C44P H44A 112.1 . . ?
N4P C44P H44B 112.1 . . ?
C41P N4P C44P 113.0(7) . . ?
C41P N4P C45P 124.9(7) . . ?
C45P N4P C44P 120.6(10) . . ?
N4P C45P H45A 109.5 . . ?
N4P C45P H45B 109.5 . . ?
N4P C45P H45C 109.5 . . ?
H45A C45P H45B 109.5 . . ?
H45A C45P H45C 109.5 . . ?
H45B C45P H45C 109.5 . . ?
C51P O5P Li3 146.4(7) . . ?
O5P C51P C52P 121.6(7) . . ?
O5P C51P N5P 127.5(7) . . ?
N5P C51P C52P 111.0(6) . . ?
C51P C52P H52A 111.4 . . ?
C51P C52P H52B 111.4 . . ?
C51P C52P C53P 101.7(6) . . ?
H52A C52P H52B 109.3 . . ?
C53P C52P H52A 111.4 . . ?
C53P C52P H52B 111.4 . . ?
C52P C53P H53A 109.8 . . ?
C52P C53P H53B 109.8 . . ?
H53A C53P H53B 108.3 . . ?
C54P C53P C52P 109.2(6) . . ?
C54P C53P H53A 109.8 . . ?
C54P C53P H53B 109.8 . . ?
C53P C54P H54A 111.4 . . ?
C53P C54P H54B 111.4 . . ?
H54A C54P H54B 109.2 . . ?
N5P C54P C53P 102.0(6) . . ?
N5P C54P H54A 111.4 . . ?
N5P C54P H54B 111.4 . . ?
C51P N5P C54P 116.2(6) . . ?
C51P N5P C55P 122.3(7) . . ?
C55P N5P C54P 121.5(7) . . ?
N5P C55P H55A 109.5 . . ?
N5P C55P H55B 109.5 . . ?
N5P C55P H55C 109.5 . . ?
H55A C55P H55B 109.5 . . ?
H55A C55P H55C 109.5 . . ?
H55B C55P H55C 109.5 . . ?
C51X O5X Li3 133.3(6) . . ?
O5X C51X C52X 122.4(8) . . ?
O5X C51X N5X 131.0(9) . . ?
N5X C51X C52X 106.6(6) . . ?
C51X C52X H52C 111.1 . . ?
C51X C52X H52D 111.1 . . ?
H52C C52X H52D 109.1 . . ?
C53X C52X C51X 103.3(6) . . ?
C53X C52X H52C 111.1 . . ?
C53X C52X H52D 111.1 . . ?
C52X C53X H53C 109.9 . . ?
C52X C53X H53D 109.9 . . ?
C52X C53X C54X 108.7(6) . . ?
H53C C53X H53D 108.3 . . ?
C54X C53X H53C 109.9 . . ?
C54X C53X H53D 109.9 . . ?
C53X C54X H54C 111.4 . . ?
C53X C54X H54D 111.4 . . ?
H54C C54X H54D 109.3 . . ?
N5X C54X C53X 101.9(6) . . ?
N5X C54X H54C 111.4 . . ?
N5X C54X H54D 111.4 . . ?
C51X N5X C54X 119.4(7) . . ?
C51X N5X C55X 110.6(9) . . ?
C54X N5X C55X 129.8(9) . . ?
N5X C55X H55D 109.5 . . ?
N5X C55X H55E 109.5 . . ?
N5X C55X H55F 109.5 . . ?
H55D C55X H55E 109.5 . . ?
H55D C55X H55F 109.5 . . ?
H55E C55X H55F 109.5 . . ?
C61P O6P Li5 124.5(3) . . ?
O6P C61P C62P 127.6(4) . . ?
O6P C61P N6P 124.8(4) . . ?
N6P C61P C62P 107.6(4) . . ?
C61P C62P H62A 110.6 . . ?
C61P C62P H62B 110.6 . . ?
H62A C62P H62B 108.7 . . ?
C63P C62P C61P 105.6(5) . . ?
C63P C62P H62A 110.6 . . ?
C63P C62P H62B 110.6 . . ?
C62P C63P H63A 109.8 . . ?
C62P C63P H63B 109.8 . . ?
H63A C63P H63B 108.3 . . ?
C64P C63P C62P 109.3(5) . . ?
C64P C63P H63A 109.8 . . ?
C64P C63P H63B 109.8 . . ?
C63P C64P H64A 111.0 . . ?
C63P C64P H64B 111.0 . . ?
C63P C64P N6P 103.8(5) . . ?
H64A C64P H64B 109.0 . . ?
N6P C64P H64A 111.0 . . ?
N6P C64P H64B 111.0 . . ?
C61P N6P C64P 113.8(5) . . ?
C61P N6P C65P 123.2(4) . . ?
C65P N6P C64P 122.9(5) . . ?
N6P C65P H65A 109.5 . . ?
N6P C65P H65B 109.5 . . ?
N6P C65P H65C 109.5 . . ?
H65A C65P H65B 109.5 . . ?
H65A C65P H65C 109.5 . . ?
H65B C65P H65C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 Li2 3.177(7) . ?
Li1 O11 1.904(4) . yes
Li1 O21 2.022(5) . yes
Li1 O1P 1.932(5) . yes
Li1 O2P 1.945(5) . yes
Li2 O12 1.913(4) . yes
Li2 O21 1.979(5) . yes
Li2 O31 1.937(5) . yes
Li2 O3P 1.913(7) . yes
Li3 Li4 2.725(6) 2_345 ?
Li3 O14 1.976(5) . yes
Li3 O33 1.949(5) 1_655 yes
Li3 O4P 1.856(8) . yes
Li3 O5P 1.729(8) . yes
Li3 O5X 2.065(9) . yes
Li4 Li3 2.725(6) 2_355 ?
Li4 O14 1.936(4) 2_355 yes
Li4 O16 1.902(4) . yes
Li4 O25 1.906(4) 3_365 yes
Li4 O33 1.949(4) 2_255 yes
Li4 C32 2.778(4) 2_255 ?
Li5 O23 1.938(5) . yes
Li5 O35 1.924(6) 4_565 yes
Li5 O6P 1.941(6) . yes
Li5 O5M 1.964(8) . yes
O11 C11 1.251(3) . ?
O12 C11 1.252(3) . ?
C11 C14 1.523(3) . ?
O13 C12 1.249(3) . ?
O14 Li4 1.936(4) 2_345 ?
O14 C12 1.250(3) . ?
C12 C16 1.501(3) . ?
O15 C13 1.300(3) . ?
O16 C13 1.215(3) . ?
C13 C18 1.484(3) . ?
C14 C15 1.399(3) . ?
C14 C19 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(3) . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C18 C19 1.396(3) . ?
C19 H19 0.9500 . ?
O21 C21 1.249(3) . ?
O22 C21 1.259(3) . ?
C21 C24 1.500(3) . ?
O23 C22 1.222(4) . ?
O24 C22 1.279(4) . ?
C22 C26 1.500(3) . ?
O25 Li4 1.906(4) 3_365 ?
O25 C23 1.216(3) . ?
O26 C23 1.305(3) . ?
C23 C28 1.489(3) . ?
C24 C25 1.390(3) . ?
C24 C29 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(4) . ?
C26 C27 1.392(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(3) . ?
C28 C29 1.391(3) . ?
C29 H29 0.9500 . ?
O31 C31 1.219(4) . ?
O32 C31 1.288(3) . ?
C31 C34 1.496(4) . ?
O33 Li3 1.949(5) 1_455 ?
O33 Li4 1.949(4) 2_245 ?
O33 C32 1.252(3) . ?
O34 C32 1.251(3) . ?
C32 Li4 2.778(4) 2_245 ?
C32 C36 1.498(3) . ?
O35 Li5 1.924(6) 4_666 ?
O35 C33 1.229(4) . ?
O36 C33 1.278(4) . ?
C33 C38 1.506(3) . ?
C34 C35 1.391(4) . ?
C34 C39 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(4) . ?
C36 C37 1.396(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(4) . ?
C38 C39 1.386(4) . ?
C39 H39 0.9500 . ?
O1P C11P 1.223(4) . ?
C11P C12P 1.512(8) . ?
C11P N1P 1.328(6) . ?
C12P H12A 0.9900 . ?
C12P H12B 0.9900 . ?
C12P C13P 1.536(10) . ?
C13P H13A 0.9900 . ?
C13P H13B 0.9900 . ?
C13P C14P 1.440(12) . ?
C14P H14A 0.9900 . ?
C14P H14B 0.9900 . ?
C14P N1P 1.482(8) . ?
N1P C15P 1.327(10) . ?
C15P H15A 0.9800 . ?
C15P H15B 0.9800 . ?
C15P H15C 0.9800 . ?
O2P C21P 1.228(5) . ?
C21P C22P 1.419(11) . ?
C21P N2P 1.350(9) . ?
C22P H22A 0.9900 . ?
C22P H22B 0.9900 . ?
C22P C23P 1.508(10) . ?
C23P H23A 0.9900 . ?
C23P H23B 0.9900 . ?
C23P C24P 1.392(14) . ?
C24P H24A 0.9900 . ?
C24P H24B 0.9900 . ?
C24P N2P 1.466(12) . ?
N2P C25P 1.224(14) . ?
C25P H25A 0.9800 . ?
C25P H25B 0.9800 . ?
C25P H25C 0.9800 . ?
O3P C31P 1.100(11) . ?
C31P C32P 1.375(11) . ?
C31P N3P 1.477(13) . ?
C32P H32A 0.9900 . ?
C32P H32B 0.9900 . ?
C32P C33P 1.480(15) . ?
C33P H33A 0.9900 . ?
C33P H33B 0.9900 . ?
C33P C34P 1.490(14) . ?
C34P H34A 0.9900 . ?
C34P H34B 0.9900 . ?
C34P N3P 1.495(14) . ?
N3P C35P 1.292(14) . ?
C35P H35A 0.9800 . ?
C35P H35B 0.9800 . ?
C35P H35C 0.9800 . ?
O4P C41P 1.150(9) . ?
C41P C42P 1.440(9) . ?
C41P N4P 1.407(12) . ?
C42P H42A 0.9900 . ?
C42P H42B 0.9900 . ?
C42P C43P 1.460(13) . ?
C43P H43A 0.9900 . ?
C43P H43B 0.9900 . ?
C43P C44P 1.582(15) . ?
C44P H44A 0.9900 . ?
C44P H44B 0.9900 . ?
C44P N4P 1.466(11) . ?
N4P C45P 1.448(11) . ?
C45P H45A 0.9800 . ?
C45P H45B 0.9800 . ?
C45P H45C 0.9800 . ?
O5P C51P 1.233(7) . ?
C51P C52P 1.525(8) . ?
C51P N5P 1.295(8) . ?
C52P H52A 0.9900 . ?
C52P H52B 0.9900 . ?
C52P C53P 1.532(9) . ?
C53P H53A 0.9900 . ?
C53P H53B 0.9900 . ?
C53P C54P 1.521(9) . ?
C54P H54A 0.9900 . ?
C54P H54B 0.9900 . ?
C54P N5P 1.460(8) . ?
N5P C55P 1.441(8) . ?
C55P H55A 0.9800 . ?
C55P H55B 0.9800 . ?
C55P H55C 0.9800 . ?
O5X C51X 1.234(8) . ?
C51X C52X 1.584(9) . ?
C51X N5X 1.271(8) . ?
C52X H52C 0.9900 . ?
C52X H52D 0.9900 . ?
C52X C53X 1.482(8) . ?
C53X H53C 0.9900 . ?
C53X H53D 0.9900 . ?
C53X C54X 1.527(9) . ?
C54X H54C 0.9900 . ?
C54X H54D 0.9900 . ?
C54X N5X 1.435(8) . ?
N5X C55X 1.438(9) . ?
C55X H55D 0.9800 . ?
C55X H55E 0.9800 . ?
C55X H55F 0.9800 . ?
O6P C61P 1.213(4) . ?
C61P C62P 1.497(6) . ?
C61P N6P 1.338(5) . ?
C62P H62A 0.9900 . ?
C62P H62B 0.9900 . ?
C62P C63P 1.472(9) . ?
C63P H63A 0.9900 . ?
C63P H63B 0.9900 . ?
C63P C64P 1.452(10) . ?
C64P H64A 0.9900 . ?
C64P H64B 0.9900 . ?
C64P N6P 1.473(8) . ?
N6P C65P 1.419(8) . ?
C65P H65A 0.9800 . ?
C65P H65B 0.9800 . ?
C65P H65C 0.9800 . ?
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
_platon_squeeze_void_content
1 -0.000 0.500 0.500 927 181 ' '
2 0.500 -0.000 -0.000 927 181 ' '
