#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:14:02 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/34/1543493.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_1543493
loop_
_publ_author_name
'Ueno, Hiroshi'
'Aoyagi, Shinobu'
'Yamazaki, Yu'
'Ohkubo, Kei'
'Ikuma, Naohiko'
'Okada, Hiroshi'
'Kato, Tatsuhisa'
'Matsuo, Yutaka'
'Fukuzumi, Shunichi'
'Kokubo, Ken'
_publ_section_title
;
 Electrochemical reduction of cationic Li+@C60to neutral
 Li+@C60˙−: isolation and characterisation of endohedral
 [60]fulleride
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              5770
_journal_paper_doi               10.1039/C6SC01209D
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C194 H92 Cl4 Li2 N8 Ni2'
_chemical_formula_weight         2807.9
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-07 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.543(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.4000(10)
_cell_length_b                   14.8640(10)
_cell_length_c                   17.2330(10)
_cell_measurement_reflns_used    3838
_cell_measurement_temperature    100
_cell_measurement_theta_max      18.517
_cell_measurement_theta_min      0.946
_cell_volume                     5925.6(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Large cylindrical imaging plate camera'
_diffrn_measurement_method       'Oscilation method'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41286
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51476
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        14.343
_diffrn_reflns_theta_max         18.517
_diffrn_reflns_theta_min         0.946
_diffrn_source                   'SPring-8 BL02B1 bending magnet'
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       plate
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         10513
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10306
_reflns_number_total             10513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc01209d2.cif
_cod_data_source_block           LiC60-NiOEP_100K
_cod_depositor_comments
'Adding full bibliography for 1543493--1543494.cif.'
_cod_database_code               1543493
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Li1 Li 0.6344(5) 0.0068(17) 0.1558(10) 0.137(9) Uani 1 1 d . . .
C01 C 0.53279(12) -0.0018(3) 0.0288(2) 0.0190(6) Uani 1 1 d . . .
C02 C 0.54066(13) 0.0317(3) 0.1155(2) 0.0203(7) Uani 1 1 d . . .
C03 C 0.55994(13) -0.0962(3) 0.0324(2) 0.0199(7) Uani 1 1 d . . .
C04 C 0.57300(13) 0.0526(3) -0.0084(2) 0.0212(8) Uani 1 1 d . . .
C05 C 0.55356(13) -0.0282(3) 0.1836(2) 0.0207(7) Uani 1 1 d . . .
C06 C 0.56637(14) -0.1204(3) 0.1782(2) 0.0218(8) Uani 1 1 d . . .
C07 C 0.56662(13) 0.1170(3) 0.1451(3) 0.0222(8) Uani 1 1 d . . .
C08 C 0.59197(15) 0.1719(3) 0.0988(2) 0.0228(8) Uani 1 1 d . . .
C09 C 0.59651(14) 0.1350(3) 0.0213(2) 0.0209(8) Uani 1 1 d . . .
C10 C 0.57103(14) -0.1525(3) 0.0998(2) 0.0219(8) Uani 1 1 d . . .
C11 C 0.60577(12) -0.0078(3) -0.04172(19) 0.0191(7) Uani 1 1 d . . .
C12 C 0.59753(13) -0.0996(3) -0.0171(2) 0.0201(7) Uani 1 1 d . . .
C13 C 0.64301(14) -0.1615(3) -0.0012(2) 0.0216(8) Uani 1 1 d . . .
C14 C 0.65366(15) -0.2209(3) 0.0675(2) 0.0228(8) Uani 1 1 d . . .
C15 C 0.61905(14) -0.2162(3) 0.1173(2) 0.0207(8) Uani 1 1 d . . .
C16 C 0.64398(15) -0.2218(3) 0.2050(3) 0.0238(8) Uani 1 1 d . . .
C17 C 0.61237(14) -0.1623(3) 0.2427(2) 0.0224(8) Uani 1 1 d . . .
C18 C 0.64253(15) -0.1137(3) 0.3140(2) 0.0246(8) Uani 1 1 d . . .
C19 C 0.62881(15) -0.0205(3) 0.3212(2) 0.0244(9) Uani 1 1 d . . .
C20 C 0.58518(14) 0.0213(3) 0.2584(2) 0.0238(9) Uani 1 1 d . . .
C21 C 0.59340(14) 0.1119(3) 0.2338(2) 0.0232(8) Uani 1 1 d . . .
C22 C 0.64459(14) 0.1591(3) 0.2721(2) 0.0240(8) Uani 1 1 d . . .
C23 C 0.67100(15) 0.2131(3) 0.2247(3) 0.0243(8) Uani 1 1 d . . .
C24 C 0.64553(15) 0.2170(3) 0.1388(2) 0.0240(8) Uani 1 1 d . . .
C25 C 0.68199(15) 0.2131(3) 0.0867(2) 0.0227(8) Uani 1 1 d . . .
C26 C 0.65205(15) 0.1624(3) 0.0137(2) 0.0224(8) Uani 1 1 d . . .
C27 C 0.68227(14) 0.1049(3) -0.0211(2) 0.0224(8) Uani 1 1 d . . .
C28 C 0.65869(14) 0.0172(3) -0.0504(2) 0.0232(9) Uani 1 1 d . . .
C29 C 0.70566(14) -0.0473(3) -0.0337(2) 0.0227(8) Uani 1 1 d . . .
C30 C 0.69821(15) -0.1338(3) -0.0100(2) 0.0230(8) Uani 1 1 d . . .
C31 C 0.74330(15) -0.1781(3) 0.0555(3) 0.0256(9) Uani 1 1 d . . .
C32 C 0.71611(15) -0.2313(3) 0.1032(3) 0.0253(8) Uani 1 1 d . . .
C33 C 0.74050(15) -0.2364(3) 0.1877(3) 0.0253(8) Uani 1 1 d . . .
C34 C 0.70420(16) -0.2317(3) 0.2408(3) 0.0261(8) Uani 1 1 d . . .
C35 C 0.73496(15) -0.1813(3) 0.3135(3) 0.0277(9) Uani 1 1 d . . .
C36 C 0.70474(16) -0.1242(3) 0.3493(2) 0.0259(9) Uani 1 1 d . . .
C37 C 0.72924(15) -0.0357(3) 0.3794(2) 0.0249(8) Uani 1 1 d . . .
C38 C 0.68208(15) 0.0280(3) 0.3622(2) 0.0259(9) Uani 1 1 d . . .
C39 C 0.68971(15) 0.1152(3) 0.3379(2) 0.0259(9) Uani 1 1 d . . .
C40 C 0.74481(15) 0.1430(3) 0.3302(3) 0.0270(9) Uani 1 1 d . . .
C41 C 0.73351(15) 0.2022(3) 0.2597(3) 0.0252(8) Uani 1 1 d . . .
C42 C 0.76849(16) 0.1990(3) 0.2102(3) 0.0273(9) Uani 1 1 d . . .
C43 C 0.74264(15) 0.2037(3) 0.1219(3) 0.0241(8) Uani 1 1 d . . .
C44 C 0.77398(15) 0.1440(3) 0.0849(3) 0.0257(9) Uani 1 1 d . . .
C45 C 0.74446(15) 0.0953(3) 0.0145(2) 0.0248(8) Uani 1 1 d . . .
C46 C 0.75916(13) 0.0012(3) 0.0069(2) 0.0236(7) Uani 1 1 d . . .
C47 C 0.80256(14) -0.0402(3) 0.0699(3) 0.0268(9) Uani 1 1 d . . .
C48 C 0.79460(15) -0.1319(3) 0.0946(3) 0.0266(9) Uani 1 1 d . . .
C49 C 0.82003(14) -0.1372(3) 0.1833(3) 0.0262(9) Uani 1 1 d . . .
C50 C 0.79394(15) -0.1888(3) 0.2289(3) 0.0265(9) Uani 1 1 d . . .
C51 C 0.79036(15) -0.1544(3) 0.3065(3) 0.0282(9) Uani 1 1 d . . .
C52 C 0.81334(14) -0.0709(3) 0.3338(2) 0.0262(9) Uani 1 1 d . . .
C53 C 0.78220(14) -0.0096(3) 0.3712(2) 0.0268(9) Uani 1 1 d . . .
C54 C 0.79018(15) 0.0811(3) 0.3467(2) 0.0280(10) Uani 1 1 d . . .
C55 C 0.82598(14) 0.0769(3) 0.2940(3) 0.0269(9) Uani 1 1 d . . .
C56 C 0.81587(14) 0.1345(3) 0.2273(3) 0.0253(9) Uani 1 1 d . . .
C57 C 0.81953(14) 0.1007(3) 0.1502(3) 0.0268(9) Uani 1 1 d . . .
C58 C 0.83341(13) 0.0106(3) 0.1428(2) 0.0250(9) Uani 1 1 d . . .
C59 C 0.84418(13) -0.0500(3) 0.2121(3) 0.0286(10) Uani 1 1 d . . .
C60 C 0.84065(13) -0.0162(3) 0.2868(2) 0.0268(10) Uani 1 1 d . . .
Ni1 Ni 0.95038(2) -0.00047(4) 0.39986(2) 0.01226(9) Uani 1 1 d . . .
N1 N 0.97741(10) 0.0020(2) 0.30433(16) 0.0149(5) Uani 1 1 d . . .
N2 N 0.95091(10) -0.1324(2) 0.39779(18) 0.0143(6) Uani 1 1 d . . .
N3 N 0.92046(10) -0.0031(2) 0.49261(16) 0.0135(5) Uani 1 1 d . . .
N4 N 0.94687(11) 0.1317(2) 0.39910(18) 0.0147(6) Uani 1 1 d . . .
C101 C 0.98764(12) -0.0698(3) 0.2604(2) 0.0153(7) Uani 1 1 d . . .
C102 C 0.98371(13) -0.1588(3) 0.2798(2) 0.0183(8) Uani 1 1 d . . .
H102 H 0.9932 -0.2020 0.2472 0.022 Uiso 1 1 calc R U .
C103 C 0.96665(13) -0.1882(3) 0.3444(2) 0.0161(7) Uani 1 1 d . . .
C104 C 0.93588(13) -0.1912(3) 0.4499(2) 0.0157(7) Uani 1 1 d . . .
C105 C 0.91548(13) -0.1655(3) 0.5126(2) 0.0160(7) Uani 1 1 d . . .
H105 H 0.9066 -0.2106 0.5441 0.019 Uiso 1 1 calc R U .
C106 C 0.90743(13) -0.0775(3) 0.5317(2) 0.0153(7) Uani 1 1 d . . .
C107 C 0.90402(12) 0.0688(3) 0.5309(2) 0.0146(7) Uani 1 1 d . . .
C108 C 0.90852(13) 0.1580(3) 0.5124(2) 0.0175(7) Uani 1 1 d . . .
H108 H 0.8975 0.2011 0.5436 0.021 Uiso 1 1 calc R U .
C109 C 0.92847(13) 0.1872(3) 0.4499(2) 0.0145(7) Uani 1 1 d . . .
C110 C 0.96077(13) 0.1902(3) 0.3464(2) 0.0159(7) Uani 1 1 d . . .
C111 C 0.98097(14) 0.1647(3) 0.2835(2) 0.0185(8) Uani 1 1 d . . .
H111 H 0.9907 0.2098 0.2528 0.022 Uiso 1 1 calc R U .
C112 C 0.98771(12) 0.0765(3) 0.2632(2) 0.0149(7) Uani 1 1 d . . .
C113 C 1.00347(13) 0.0506(3) 0.1914(2) 0.0178(8) Uani 1 1 d . . .
C114 C 1.00270(13) -0.0410(3) 0.1895(2) 0.0187(8) Uani 1 1 d . . .
C115 C 0.96106(14) -0.2821(3) 0.3626(2) 0.0191(8) Uani 1 1 d . . .
C116 C 0.94166(13) -0.2842(3) 0.4290(2) 0.0170(7) Uani 1 1 d . . .
C117 C 0.88286(13) -0.0519(3) 0.5938(2) 0.0158(7) Uani 1 1 d . . .
C118 C 0.88010(13) 0.0395(3) 0.5938(2) 0.0176(7) Uani 1 1 d . . .
C119 C 0.93038(14) 0.2810(3) 0.4289(2) 0.0187(7) Uani 1 1 d . . .
C120 C 0.95062(14) 0.2829(3) 0.3634(2) 0.0189(7) Uani 1 1 d . . .
C121 C 1.01387(15) 0.1163(3) 0.1315(2) 0.0239(8) Uani 1 1 d . . .
H12A H 1.0353 0.0866 0.1002 0.029 Uiso 1 1 calc R U .
H12B H 1.0374 0.1655 0.1615 0.029 Uiso 1 1 calc R U .
C122 C 0.95761(18) 0.1548(3) 0.0723(3) 0.0337(11) Uani 1 1 d . . .
H12C H 0.9667 0.1962 0.0354 0.050 Uiso 1 1 calc R U .
H12D H 0.9366 0.1856 0.1029 0.050 Uiso 1 1 calc R U .
H12E H 0.9344 0.1066 0.0417 0.050 Uiso 1 1 calc R U .
C123 C 1.00963(15) -0.1026(3) 0.1249(2) 0.0246(9) Uani 1 1 d . . .
H12F H 1.0340 -0.1529 0.1507 0.029 Uiso 1 1 calc R U .
H12G H 1.0288 -0.0706 0.0918 0.029 Uiso 1 1 calc R U .
C124 C 0.95080(17) -0.1388(3) 0.0689(3) 0.0299(10) Uani 1 1 d . . .
H12H H 0.9571 -0.1781 0.0283 0.045 Uiso 1 1 calc R U .
H12I H 0.9269 -0.0894 0.0423 0.045 Uiso 1 1 calc R U .
H12J H 0.9320 -0.1715 0.1012 0.045 Uiso 1 1 calc R U .
C125 C 0.97319(16) -0.3596(3) 0.3143(3) 0.0255(8) Uani 1 1 d . . .
H12K H 0.9789 -0.4137 0.3474 0.031 Uiso 1 1 calc R U .
H12L H 1.0087 -0.3477 0.3023 0.031 Uiso 1 1 calc R U .
C126 C 0.92435(19) -0.3757(4) 0.2340(3) 0.0379(11) Uani 1 1 d . . .
H12M H 0.9342 -0.4255 0.2056 0.057 Uiso 1 1 calc R U .
H12N H 0.9190 -0.3227 0.2005 0.057 Uiso 1 1 calc R U .
H12O H 0.8892 -0.3888 0.2456 0.057 Uiso 1 1 calc R U .
C127 C 0.92664(16) -0.3635(3) 0.4711(3) 0.0247(8) Uani 1 1 d . . .
H12P H 0.9407 -0.3535 0.5298 0.030 Uiso 1 1 calc R U .
H12Q H 0.9461 -0.4162 0.4594 0.030 Uiso 1 1 calc R U .
C128 C 0.86165(18) -0.3815(4) 0.4448(3) 0.0387(12) Uani 1 1 d . . .
H12R H 0.8543 -0.4329 0.4738 0.058 Uiso 1 1 calc R U .
H12S H 0.8476 -0.3931 0.3870 0.058 Uiso 1 1 calc R U .
H12T H 0.8422 -0.3299 0.4570 0.058 Uiso 1 1 calc R U .
C129 C 0.85925(14) -0.1168(3) 0.6420(2) 0.0218(8) Uani 1 1 d . . .
H12U H 0.8569 -0.0876 0.6911 0.026 Uiso 1 1 calc R U .
H12V H 0.8852 -0.1678 0.6584 0.026 Uiso 1 1 calc R U .
C130 C 0.79894(17) -0.1499(4) 0.5906(3) 0.0400(13) Uani 1 1 d . . .
H13A H 0.7845 -0.1911 0.6223 0.060 Uiso 1 1 calc R U .
H13B H 0.8014 -0.1798 0.5424 0.060 Uiso 1 1 calc R U .
H13C H 0.7732 -0.0994 0.5749 0.060 Uiso 1 1 calc R U .
C131 C 0.85195(15) 0.0991(3) 0.6397(2) 0.0228(8) Uani 1 1 d . . .
H13D H 0.8736 0.1547 0.6538 0.027 Uiso 1 1 calc R U .
H13E H 0.8524 0.0698 0.6901 0.027 Uiso 1 1 calc R U .
C132 C 0.78935(17) 0.1204(4) 0.5886(3) 0.0425(13) Uani 1 1 d . . .
H13F H 0.7723 0.1587 0.6195 0.064 Uiso 1 1 calc R U .
H13G H 0.7677 0.0655 0.5753 0.064 Uiso 1 1 calc R U .
H13H H 0.7889 0.1504 0.5391 0.064 Uiso 1 1 calc R U .
C133 C 0.91124(15) 0.3564(3) 0.4711(3) 0.0237(8) Uani 1 1 d . . .
H13I H 0.9274 0.4122 0.4588 0.028 Uiso 1 1 calc R U .
H13J H 0.9264 0.3470 0.5298 0.028 Uiso 1 1 calc R U .
C134 C 0.84516(16) 0.3655(3) 0.4459(3) 0.0332(10) Uani 1 1 d . . .
H13K H 0.8353 0.4149 0.4749 0.050 Uiso 1 1 calc R U .
H13L H 0.8289 0.3110 0.4591 0.050 Uiso 1 1 calc R U .
H13M H 0.8299 0.3763 0.3881 0.050 Uiso 1 1 calc R U .
C135 C 0.9561(2) 0.3616(3) 0.3124(3) 0.0318(10) Uani 1 1 d . . .
H13N H 0.9914 0.3560 0.2984 0.038 Uiso 1 1 calc R U .
H13O H 0.9586 0.4164 0.3439 0.038 Uiso 1 1 calc R U .
C136 C 0.9040(3) 0.3680(4) 0.2331(3) 0.0494(15) Uani 1 1 d . . .
H13P H 0.9088 0.4193 0.2019 0.074 Uiso 1 1 calc R U .
H13Q H 0.8691 0.3745 0.2468 0.074 Uiso 1 1 calc R U .
H13R H 0.9020 0.3144 0.2013 0.074 Uiso 1 1 calc R U .
C201 C 0.7910(4) -0.0432(7) -0.1757(11) 0.050(3) Uani 0.626(12) 1 d D U P
H20A H 0.8047 -0.0910 -0.2068 0.060 Uiso 0.6264 1 d . U P
H20B H 0.7794 -0.0757 -0.1346 0.060 Uiso 0.6264 1 d . U P
Cl11 Cl 0.7332(2) 0.0128(6) -0.2420(4) 0.086(2) Uani 0.626(12) 1 d D U P
Cl12 Cl 0.84871(17) 0.0278(6) -0.1293(4) 0.0538(18) Uani 0.626(12) 1 d D U P
C301 C 0.7764(8) -0.0598(13) -0.189(4) 0.050(5) Uani 0.234(11) 1 d D U P
H30A H 0.7629 -0.0957 -0.1472 0.059 Uiso 0.2337 1 d . U P
H30B H 0.7755 -0.0970 -0.2307 0.059 Uiso 0.2337 1 d . U P
Cl21 Cl 0.7270(4) 0.0269(11) -0.2199(6) 0.043(2) Uani 0.234(11) 1 d D U P
Cl22 Cl 0.8454(4) -0.0228(15) -0.1359(7) 0.068(3) Uani 0.234(11) 1 d D U P
C401 C 0.8172(14) -0.061(2) -0.151(2) 0.052(5) Uani 0.138(5) 1 d D U P
H40A H 0.8150 -0.0993 -0.1065 0.062 Uiso 0.1383 1 d . U P
H40B H 0.8466 -0.0931 -0.1727 0.062 Uiso 0.1383 1 d . U P
Cl31 Cl 0.7516(6) -0.0551(13) -0.2293(9) 0.073(4) Uani 0.138(5) 1 d D U P
Cl32 Cl 0.8435(9) 0.044(2) -0.1152(17) 0.054(4) Uani 0.138(5) 1 d D U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0011 0.0005 'S. Sasaki (1989) KEK Report 88-14.'
N N -0.0016 0.0010 'S. Sasaki (1989) KEK Report 88-14.'
Ni Ni 0.1708 0.4042 'S. Sasaki (1989) KEK Report 88-14.'
Cl Cl 0.0374 0.0521 'S. Sasaki (1989) KEK Report 88-14.'
H H 0.0000 0.0000 'S. Sasaki (1989) KEK Report 88-14.'
Li Li -0.0009 0.0000 'S. Sasaki (1989) KEK Report 88-14.'
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
C02 Li1 C05 37.5(2) . .
C02 Li1 C07 37.2(3) . .
C05 Li1 C07 61.3(4) . .
C02 Li1 C20 60.8(4) . .
C05 Li1 C20 36.3(3) . .
C07 Li1 C20 59.2(4) . .
C02 Li1 C21 60.3(4) . .
C05 Li1 C21 59.5(4) . .
C07 Li1 C21 35.5(3) . .
C20 Li1 C21 34.2(3) . .
C02 Li1 C06 61.6(4) . .
C05 Li1 C06 32.7(3) . .
C07 Li1 C06 93.0(4) . .
C20 Li1 C06 58.5(4) . .
C21 Li1 C06 89.5(5) . .
C02 Li1 C08 59.8(5) . .
C05 Li1 C08 91.6(5) . .
C07 Li1 C08 31.3(3) . .
C20 Li1 C08 87.9(6) . .
C21 Li1 C08 56.9(5) . .
C06 Li1 C08 121.2(4) . .
C02 Li1 C01 33.9(2) . .
C05 Li1 C01 61.6(3) . .
C07 Li1 C01 61.5(3) . .
C20 Li1 C01 93.1(4) . .
C21 Li1 C01 92.5(4) . .
C06 Li1 C01 68.3(4) . .
C08 Li1 C01 67.1(4) . .
C02 Li1 C03 59.3(4) . .
C05 Li1 C03 68.2(5) . .
C07 Li1 C03 93.0(4) . .
C20 Li1 C03 104.5(6) . .
C21 Li1 C03 119.1(4) . .
C06 Li1 C03 54.9(4) . .
C08 Li1 C03 98.1(5) . .
C01 Li1 C03 32.5(2) . .
C02 C01 C03 109.8(3) . .
C02 C01 C04 109.5(3) . .
C03 C01 C04 99.7(3) . .
C02 C01 C01 112.8(4) . 3_655
C03 C01 C01 112.8(4) . 3_655
C04 C01 C01 111.4(4) . 3_655
C02 C01 Li1 53.4(4) . .
C03 C01 Li1 75.1(5) . .
C04 C01 Li1 77.1(5) . .
C01 C01 Li1 166.2(5) 3_655 .
C05 C02 C07 107.6(3) . .
C05 C02 C01 121.8(4) . .
C07 C02 C01 122.6(4) . .
C05 C02 Li1 72.6(6) . .
C07 C02 Li1 74.9(7) . .
C01 C02 Li1 92.8(5) . .
C10 C03 C12 119.0(3) . .
C10 C03 C01 123.2(4) . .
C12 C03 C01 110.8(3) . .
C10 C03 Li1 77.6(5) . .
C12 C03 Li1 95.1(4) . .
C01 C03 Li1 72.3(4) . .
C09 C04 C11 118.9(3) . .
C09 C04 C01 123.3(4) . .
C11 C04 C01 110.1(3) . .
C06 C05 C02 123.0(4) . .
C06 C05 C20 118.5(3) . .
C02 C05 C20 109.0(4) . .
C06 C05 Li1 89.0(7) . .
C02 C05 Li1 69.9(5) . .
C20 C05 Li1 79.6(5) . .
C05 C06 C17 119.9(4) . .
C05 C06 C10 117.3(4) . .
C17 C06 C10 107.5(3) . .
C05 C06 Li1 58.3(4) . .
C17 C06 Li1 92.9(4) . .
C10 C06 Li1 82.0(5) . .
C08 C07 C02 122.2(4) . .
C08 C07 C21 119.3(3) . .
C02 C07 C21 109.0(4) . .
C08 C07 Li1 91.4(6) . .
C02 C07 Li1 67.9(5) . .
C21 C07 Li1 78.9(5) . .
C07 C08 C24 119.5(4) . .
C07 C08 C09 117.8(4) . .
C24 C08 C09 106.8(3) . .
C07 C08 Li1 57.3(4) . .
C24 C08 Li1 93.6(4) . .
C09 C08 Li1 82.1(4) . .
C04 C09 C26 120.2(4) . .
C04 C09 C08 121.5(4) . .
C26 C09 C08 108.4(3) . .
C03 C10 C15 119.6(4) . .
C03 C10 C06 121.5(4) . .
C15 C10 C06 108.1(3) . .
C28 C11 C04 121.8(4) . .
C28 C11 C12 119.8(3) . .
C04 C11 C12 108.7(3) . .
C13 C12 C03 121.5(4) . .
C13 C12 C11 119.7(3) . .
C03 C12 C11 108.2(3) . .
C12 C13 C14 119.3(4) . .
C12 C13 C30 119.7(4) . .
C14 C13 C30 109.1(3) . .
C15 C14 C13 119.7(3) . .
C15 C14 C32 120.4(4) . .
C13 C14 C32 107.7(4) . .
C14 C15 C16 120.7(3) . .
C14 C15 C10 120.8(4) . .
C16 C15 C10 107.3(4) . .
C34 C16 C15 120.0(4) . .
C34 C16 C17 119.6(4) . .
C15 C16 C17 109.1(3) . .
C18 C17 C06 120.7(4) . .
C18 C17 C16 119.7(3) . .
C06 C17 C16 108.0(3) . .
C17 C18 C19 119.7(3) . .
C17 C18 C36 119.6(4) . .
C19 C18 C36 108.0(3) . .
C20 C19 C18 120.0(3) . .
C20 C19 C38 119.8(4) . .
C18 C19 C38 108.8(3) . .
C19 C20 C21 119.9(3) . .
C19 C20 C05 120.9(4) . .
C21 C20 C05 107.0(3) . .
C19 C20 Li1 95.4(4) . .
C21 C20 Li1 73.9(6) . .
C05 C20 Li1 64.1(4) . .
C22 C21 C20 120.9(3) . .
C22 C21 C07 120.2(4) . .
C20 C21 C07 107.3(3) . .
C22 C21 Li1 96.8(4) . .
C20 C21 Li1 71.8(6) . .
C07 C21 Li1 65.6(4) . .
C21 C22 C23 120.3(4) . .
C21 C22 C39 118.8(4) . .
C23 C22 C39 109.1(3) . .
C24 C23 C22 119.5(3) . .
C24 C23 C41 119.4(4) . .
C22 C23 C41 107.6(3) . .
C23 C24 C08 121.0(4) . .
C23 C24 C25 119.6(3) . .
C08 C24 C25 109.1(4) . .
C43 C25 C24 120.1(4) . .
C43 C25 C26 119.3(4) . .
C24 C25 C26 108.6(3) . .
C27 C26 C25 120.4(3) . .
C27 C26 C09 120.2(4) . .
C25 C26 C09 107.0(4) . .
C26 C27 C28 120.0(3) . .
C26 C27 C45 120.4(4) . .
C28 C27 C45 107.8(4) . .
C11 C28 C29 120.1(4) . .
C11 C28 C27 118.8(4) . .
C29 C28 C27 108.9(3) . .
C30 C29 C28 120.3(3) . .
C30 C29 C46 120.1(3) . .
C28 C29 C46 107.3(4) . .
C29 C30 C13 120.4(3) . .
C29 C30 C31 120.8(3) . .
C13 C30 C31 106.7(4) . .
C48 C31 C32 119.8(4) . .
C48 C31 C30 119.4(4) . .
C32 C31 C30 108.5(3) . .
C33 C32 C31 120.4(3) . .
C33 C32 C14 119.3(4) . .
C31 C32 C14 108.0(3) . .
C32 C33 C50 120.2(4) . .
C32 C33 C34 120.7(3) . .
C50 C33 C34 107.4(4) . .
C16 C34 C35 120.4(4) . .
C16 C34 C33 119.0(4) . .
C35 C34 C33 108.4(3) . .
C36 C35 C51 120.5(4) . .
C36 C35 C34 119.8(3) . .
C51 C35 C34 108.1(4) . .
C35 C36 C18 120.7(4) . .
C35 C36 C37 119.3(4) . .
C18 C36 C37 107.7(4) . .
C53 C37 C38 119.8(4) . .
C53 C37 C36 119.9(4) . .
C38 C37 C36 107.8(3) . .
C39 C38 C37 119.8(4) . .
C39 C38 C19 119.9(3) . .
C37 C38 C19 107.7(4) . .
C38 C39 C40 120.6(4) . .
C38 C39 C22 120.7(3) . .
C40 C39 C22 107.1(4) . .
C54 C40 C39 119.4(4) . .
C54 C40 C41 119.8(4) . .
C39 C40 C41 108.3(3) . .
C42 C41 C40 120.2(4) . .
C42 C41 C23 121.1(4) . .
C40 C41 C23 107.9(4) . .
C41 C42 C43 119.8(3) . .
C41 C42 C56 120.1(4) . .
C43 C42 C56 107.2(4) . .
C25 C43 C44 120.0(4) . .
C25 C43 C42 120.0(4) . .
C44 C43 C42 108.6(3) . .
C45 C44 C43 120.1(3) . .
C45 C44 C57 119.8(4) . .
C43 C44 C57 108.2(4) . .
C44 C45 C27 119.8(4) . .
C44 C45 C46 119.9(3) . .
C27 C45 C46 108.0(3) . .
C47 C46 C45 120.1(4) . .
C47 C46 C29 119.7(4) . .
C45 C46 C29 107.9(3) . .
C46 C47 C58 119.9(4) . .
C46 C47 C48 120.0(4) . .
C58 C47 C48 108.3(4) . .
C31 C48 C47 120.0(3) . .
C31 C48 C49 119.7(4) . .
C47 C48 C49 107.8(4) . .
C50 C49 C59 120.8(4) . .
C50 C49 C48 120.3(4) . .
C59 C49 C48 107.6(4) . .
C49 C50 C33 119.6(4) . .
C49 C50 C51 119.7(4) . .
C33 C50 C51 108.1(4) . .
C52 C51 C35 120.5(4) . .
C52 C51 C50 119.4(4) . .
C35 C51 C50 107.9(4) . .
C51 C52 C60 121.4(4) . .
C51 C52 C53 120.0(4) . .
C60 C52 C53 107.0(4) . .
C37 C53 C54 120.2(4) . .
C37 C53 C52 119.8(4) . .
C54 C53 C52 108.5(4) . .
C40 C54 C53 120.2(4) . .
C40 C54 C55 119.8(4) . .
C53 C54 C55 107.9(4) . .
C56 C55 C60 120.1(4) . .
C56 C55 C54 120.5(4) . .
C60 C55 C54 108.1(4) . .
C55 C56 C57 119.9(4) . .
C55 C56 C42 119.5(4) . .
C57 C56 C42 108.6(3) . .
C58 C57 C44 120.1(4) . .
C58 C57 C56 120.2(4) . .
C44 C57 C56 107.5(4) . .
C57 C58 C59 120.4(4) . .
C57 C58 C47 120.2(3) . .
C59 C58 C47 107.3(4) . .
C60 C59 C58 118.9(4) . .
C60 C59 C49 119.8(4) . .
C58 C59 C49 109.1(4) . .
C59 C60 C55 120.6(4) . .
C59 C60 C52 118.9(4) . .
C55 C60 C52 108.6(4) . .
N1 Ni1 N3 177.91(10) . .
N1 Ni1 N2 89.84(14) . .
N3 Ni1 N2 90.08(14) . .
N1 Ni1 N4 90.09(14) . .
N3 Ni1 N4 89.91(14) . .
N2 Ni1 N4 177.86(10) . .
C101 N1 C112 104.2(3) . .
C101 N1 Ni1 128.0(3) . .
C112 N1 Ni1 127.7(3) . .
C103 N2 C104 103.9(3) . .
C103 N2 Ni1 128.1(3) . .
C104 N2 Ni1 128.0(3) . .
C106 N3 C107 103.9(3) . .
C106 N3 Ni1 128.0(3) . .
C107 N3 Ni1 128.0(3) . .
C109 N4 C110 103.8(3) . .
C109 N4 Ni1 128.1(3) . .
C110 N4 Ni1 128.1(3) . .
C102 C101 N1 125.0(4) . .
C102 C101 C114 123.1(4) . .
N1 C101 C114 111.9(3) . .
C101 C102 C103 124.3(4) . .
N2 C103 C102 124.6(4) . .
N2 C103 C115 111.7(3) . .
C102 C103 C115 123.6(4) . .
C105 C104 N2 124.7(4) . .
C105 C104 C116 123.2(4) . .
N2 C104 C116 112.0(3) . .
C104 C105 C106 124.3(4) . .
N3 C106 C105 124.8(3) . .
N3 C106 C117 111.5(3) . .
C105 C106 C117 123.6(4) . .
C108 C107 N3 125.3(4) . .
C108 C107 C118 122.9(4) . .
N3 C107 C118 111.8(3) . .
C107 C108 C109 123.8(4) . .
N4 C109 C108 124.9(4) . .
N4 C109 C119 112.1(3) . .
C108 C109 C119 123.0(4) . .
N4 C110 C111 124.7(4) . .
N4 C110 C120 112.0(3) . .
C111 C110 C120 123.3(4) . .
C110 C111 C112 124.1(4) . .
C111 C112 N1 125.2(3) . .
C111 C112 C113 123.3(4) . .
N1 C112 C113 111.4(3) . .
C114 C113 C112 106.1(4) . .
C114 C113 C121 129.7(4) . .
C112 C113 C121 124.1(4) . .
C113 C114 C101 106.3(4) . .
C113 C114 C123 128.8(4) . .
C101 C114 C123 124.6(4) . .
C116 C115 C103 106.5(4) . .
C116 C115 C125 128.8(4) . .
C103 C115 C125 124.7(4) . .
C115 C116 C104 105.9(3) . .
C115 C116 C127 128.9(4) . .
C104 C116 C127 125.2(4) . .
C118 C117 C106 107.2(4) . .
C118 C117 C129 127.9(4) . .
C106 C117 C129 124.6(4) . .
C117 C118 C107 105.6(4) . .
C117 C118 C131 128.6(4) . .
C107 C118 C131 125.4(4) . .
C120 C119 C109 106.0(3) . .
C120 C119 C133 129.7(4) . .
C109 C119 C133 124.3(4) . .
C119 C120 C110 106.1(3) . .
C119 C120 C135 128.6(4) . .
C110 C120 C135 125.0(4) . .
C113 C121 C122 112.8(3) . .
C114 C123 C124 112.1(3) . .
C115 C125 C126 112.7(3) . .
C116 C127 C128 112.8(3) . .
C117 C129 C130 110.6(3) . .
C118 C131 C132 111.2(3) . .
C119 C133 C134 113.1(3) . .
C120 C135 C136 111.5(4) . .
Cl11 C201 Cl12 112.6(6) . .
Cl21 C301 Cl22 113.0(9) . .
Cl32 C401 Cl31 112.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 C02 2.199(11) .
Li1 C05 2.234(15) .
Li1 C07 2.292(19) .
Li1 C20 2.442(17) .
Li1 C21 2.470(19) .
Li1 C06 2.62(2) .
Li1 C08 2.72(2) .
Li1 C01 2.738(13) .
Li1 C03 2.777(18) .
C01 C02 1.528(5) .
C01 C03 1.546(6) .
C01 C04 1.558(5) .
C01 C01 1.594(5) 3_655
C02 C05 1.426(6) .
C02 C07 1.436(6) .
C03 C10 1.386(5) .
C03 C12 1.438(5) .
C04 C09 1.380(5) .
C04 C11 1.438(5) .
C05 C06 1.416(6) .
C05 C20 1.470(5) .
C06 C17 1.446(5) .
C06 C10 1.470(6) .
C07 C08 1.414(6) .
C07 C21 1.461(5) .
C08 C24 1.435(5) .
C08 C09 1.479(6) .
C09 C26 1.461(5) .
C10 C15 1.462(5) .
C11 C28 1.397(5) .
C11 C12 1.462(6) .
C12 C13 1.400(5) .
C13 C14 1.433(6) .
C13 C30 1.461(5) .
C14 C15 1.384(6) .
C14 C32 1.459(5) .
C15 C16 1.441(5) .
C16 C34 1.409(5) .
C16 C17 1.456(6) .
C17 C18 1.413(6) .
C18 C19 1.440(6) .
C18 C36 1.453(5) .
C19 C20 1.400(5) .
C19 C38 1.457(5) .
C20 C21 1.445(6) .
C21 C22 1.401(5) .
C22 C23 1.436(6) .
C22 C39 1.459(5) .
C23 C24 1.413(6) .
C23 C41 1.460(5) .
C24 C25 1.453(6) .
C25 C43 1.416(5) .
C25 C26 1.449(5) .
C26 C27 1.385(6) .
C27 C28 1.448(6) .
C27 C45 1.452(5) .
C28 C29 1.451(5) .
C29 C30 1.379(6) .
C29 C46 1.460(5) .
C30 C31 1.458(5) .
C31 C48 1.399(5) .
C31 C32 1.445(6) .
C32 C33 1.389(6) .
C33 C50 1.454(5) .
C33 C34 1.463(6) .
C34 C35 1.448(6) .
C35 C36 1.390(6) .
C35 C51 1.451(6) .
C36 C37 1.469(6) .
C37 C53 1.399(5) .
C37 C38 1.447(6) .
C38 C39 1.392(7) .
C39 C40 1.452(6) .
C40 C54 1.398(6) .
C40 C41 1.453(6) .
C41 C42 1.387(6) .
C42 C43 1.452(6) .
C42 C56 1.458(6) .
C43 C44 1.445(6) .
C44 C45 1.400(6) .
C44 C57 1.455(5) .
C45 C46 1.460(7) .
C46 C47 1.396(5) .
C47 C58 1.454(6) .
C47 C48 1.458(7) .
C48 C49 1.457(6) .
C49 C50 1.389(6) .
C49 C59 1.446(6) .
C50 C51 1.461(6) .
C51 C52 1.381(6) .
C52 C60 1.451(6) .
C52 C53 1.461(6) .
C53 C54 1.443(7) .
C54 C55 1.447(6) .
C55 C56 1.391(6) .
C55 C60 1.445(6) .
C56 C57 1.451(6) .
C57 C58 1.397(6) .
C58 C59 1.451(6) .
C59 C60 1.409(6) .
Ni1 N1 1.959(3) .
Ni1 N3 1.957(3) .
Ni1 N2 1.961(3) .
Ni1 N4 1.966(3) .
N1 C101 1.376(5) .
N1 C112 1.380(5) .
N2 C103 1.380(5) .
N2 C104 1.384(5) .
N3 C106 1.383(5) .
N3 C107 1.381(5) .
N4 C109 1.378(5) .
N4 C110 1.376(5) .
C101 C102 1.375(6) .
C101 C114 1.448(5) .
C102 C103 1.378(6) .
C103 C115 1.448(6) .
C104 C105 1.379(5) .
C104 C116 1.447(5) .
C105 C106 1.379(5) .
C106 C117 1.434(5) .
C107 C108 1.375(5) .
C107 C118 1.452(5) .
C108 C109 1.385(5) .
C109 C119 1.444(5) .
C110 C111 1.380(5) .
C110 C120 1.446(6) .
C111 C112 1.380(6) .
C112 C113 1.459(5) .
C113 C114 1.362(5) .
C113 C121 1.500(6) .
C114 C123 1.493(6) .
C115 C116 1.370(5) .
C115 C125 1.504(6) .
C116 C127 1.489(6) .
C117 C118 1.360(5) .
C117 C129 1.502(5) .
C118 C131 1.493(6) .
C119 C120 1.368(6) .
C119 C133 1.491(6) .
C120 C135 1.495(6) .
C121 C122 1.537(5) .
C123 C124 1.549(5) .
C125 C126 1.531(6) .
C127 C128 1.528(6) .
C129 C130 1.537(5) .
C131 C132 1.534(5) .
C133 C134 1.537(5) .
C135 C136 1.545(6) .
C201 Cl11 1.722(8) .
C201 Cl12 1.738(8) .
C301 Cl21 1.729(10) .
C301 Cl22 1.731(10) .
C401 Cl32 1.732(10) .
C401 Cl31 1.734(10) .
