#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:16:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180032 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/26/7032671.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_7032671
loop_
_publ_author_name
'Ahmed, Naushad'
'Das, Chinmoy'
'Vaidya, Shefali'
'Srivastava, Anant Kumar'
'Langley, Stuart K.'
'Murray, Keith S.'
'Shanmugam, Maheswaran'
_publ_section_title
;
 Probing the magnetic and magnetothermal properties of M(ii)-Ln(iii)
 complexes (where M(ii) = Ni or Zn; Ln(iii) = La or Pr or Gd).
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17375
_journal_page_last               17384
_journal_paper_doi               10.1039/c4dt02360a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C60 H56 La N7 Ni2 O21'
_chemical_formula_weight         1467.45
_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                 102.582(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.056(5)
_cell_length_b                   14.595(3)
_cell_length_c                   24.624(6)
_cell_measurement_reflns_used    16706
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.03
_cell_volume                     7035(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_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  0.1431
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            76720
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_correction_T_min  0.8501
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.983
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         14331
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.440
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1714P)²+1.3397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.2696
_reflns_number_gt                10726
_reflns_number_total             14331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02360a2.cif
_cod_data_source_block           ni2la
_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/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032669--7032673.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7032671
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
La1 La 0.25058(2) 0.35224(3) 0.012799(18) 0.0138(2) Uani 1 1 d . . .
Ni1 Ni 0.29401(5) 0.37707(7) 0.16529(4) 0.0150(3) Uani 1 1 d . . .
Ni2 Ni 0.20895(5) 0.37458(7) -0.13948(4) 0.0140(3) Uani 1 1 d . . .
O11 O 0.3288(3) 0.4112(4) 0.0969(2) 0.0174(11) Uani 1 1 d . . .
O12 O 0.3269(3) 0.5025(4) 0.0066(2) 0.0204(12) Uani 1 1 d . . .
O13 O 0.3063(3) 0.2316(4) 0.1677(2) 0.0188(11) Uani 1 1 d . . .
H13 H 0.2716 0.1945 0.1458 0.023 Uiso 1 1 calc R . .
O31 O 0.2093(3) 0.3506(3) 0.1043(2) 0.0156(12) Uani 1 1 d . . .
O32 O 0.1317(3) 0.2776(4) 0.0149(2) 0.0214(12) Uani 1 1 d . . .
O33 O 0.2906(3) 0.5195(4) 0.1828(2) 0.0239(13) Uani 1 1 d . . .
H33 H 0.3113 0.5616 0.1621 0.029 Uiso 1 1 calc R . .
O51 O 0.2939(3) 0.3546(3) -0.0787(2) 0.0148(11) Uani 1 1 d . . .
O52 O 0.3749(3) 0.2896(4) 0.0115(2) 0.0184(11) Uani 1 1 d . . .
O53 O 0.2050(3) 0.5216(4) -0.1541(2) 0.0208(12) Uani 1 1 d . . .
H53 H 0.1766 0.5597 -0.1375 0.025 Uiso 1 1 calc R . .
O71 O 0.1700(3) 0.4012(4) -0.0718(2) 0.0161(11) Uani 1 1 d . . .
O72 O 0.1697(3) 0.4981(4) 0.0156(2) 0.0210(12) Uani 1 1 d . . .
O73 O 0.2036(3) 0.2291(4) -0.1412(2) 0.0180(11) Uani 1 1 d . . .
H73 H 0.2406 0.1947 -0.1203 0.022 Uiso 1 1 calc R . .
O91 O 0.2726(3) 0.1902(4) 0.0580(2) 0.0230(12) Uani 1 1 d . . .
O92 O 0.2391(3) 0.1918(4) -0.0329(2) 0.0192(12) Uani 1 1 d . . .
O93 O 0.2780(7) 0.0483(7) 0.0101(4) 0.100(4) Uani 1 1 d . . .
N11 N 0.3940(3) 0.3777(5) 0.2080(3) 0.0198(14) Uani 1 1 d . . .
N31 N 0.2363(3) 0.3662(5) 0.2236(3) 0.0191(15) Uani 1 1 d . . .
N51 N 0.2674(3) 0.3701(5) -0.1974(3) 0.0165(14) Uani 1 1 d . . .
N71 N 0.1111(3) 0.3684(5) -0.1849(3) 0.0181(14) Uani 1 1 d . . .
N91 N 0.2614(4) 0.1499(6) 0.0120(4) 0.034(2) Uani 1 1 d . . .
C11 C 0.4408(4) 0.4655(5) 0.1414(3) 0.0186(16) Uani 1 1 d . . .
C12 C 0.3851(4) 0.4606(5) 0.0962(3) 0.0162(15) Uani 1 1 d . . .
C13 C 0.3870(4) 0.5086(5) 0.0476(3) 0.0182(16) Uani 1 1 d . . .
C14 C 0.4438(4) 0.5567(6) 0.0410(3) 0.0268(19) Uani 1 1 d . . .
H14A H 0.4442 0.5873 0.0070 0.032 Uiso 1 1 calc R . .
C15 C 0.5017(4) 0.5596(6) 0.0858(4) 0.0247(18) Uani 1 1 d . . .
H15A H 0.5417 0.5919 0.0823 0.030 Uiso 1 1 calc R . .
C16 C 0.4991(4) 0.5147(6) 0.1346(3) 0.0232(18) Uani 1 1 d . . .
H16A H 0.5379 0.5169 0.1647 0.028 Uiso 1 1 calc R . .
C17 C 0.4440(4) 0.4194(6) 0.1933(3) 0.0218(17) Uani 1 1 d . . .
H17A H 0.4867 0.4194 0.2191 0.026 Uiso 1 1 calc R . .
C18 C 0.4082(4) 0.3277(6) 0.2600(3) 0.0222(18) Uani 1 1 d . . .
C19 C 0.3895(4) 0.2360(6) 0.2575(4) 0.0243(18) Uani 1 1 d . . .
C20 C 0.4012(4) 0.1870(7) 0.3067(4) 0.029(2) Uani 1 1 d . . .
H20A H 0.3898 0.1237 0.3057 0.035 Uiso 1 1 calc R . .
C21 C 0.4294(4) 0.2279(7) 0.3576(4) 0.035(2) Uani 1 1 d . . .
H21A H 0.4370 0.1932 0.3910 0.042 Uiso 1 1 calc R . .
C22 C 0.4465(4) 0.3223(7) 0.3586(3) 0.028(2) Uani 1 1 d . . .
H22A H 0.4653 0.3519 0.3929 0.033 Uiso 1 1 calc R . .
C23 C 0.4359(5) 0.3705(7) 0.3097(4) 0.0270(19) Uani 1 1 d . . .
H23A H 0.4476 0.4336 0.3100 0.032 Uiso 1 1 calc R . .
C24 C 0.3662(4) 0.1874(6) 0.2018(4) 0.0260(19) Uani 1 1 d . . .
H24A H 0.4038 0.1877 0.1816 0.031 Uiso 1 1 calc R . .
H24B H 0.3552 0.1228 0.2084 0.031 Uiso 1 1 calc R . .
C25 C 0.3227(5) 0.5562(6) -0.0419(3) 0.027(2) Uani 1 1 d . . .
H25A H 0.3554 0.6069 -0.0338 0.041 Uiso 1 1 calc R . .
H25B H 0.2764 0.5807 -0.0539 0.041 Uiso 1 1 calc R . .
H25C H 0.3336 0.5180 -0.0716 0.041 Uiso 1 1 calc R . .
C31 C 0.1413(4) 0.2835(6) 0.1639(3) 0.0211(17) Uani 1 1 d . . .
C32 C 0.1588(4) 0.2979(5) 0.1122(3) 0.0156(15) Uani 1 1 d . . .
C33 C 0.1164(4) 0.2536(5) 0.0654(3) 0.0176(16) Uani 1 1 d . . .
C34 C 0.0625(4) 0.1985(6) 0.0703(4) 0.0269(19) Uani 1 1 d . . .
H34A H 0.0363 0.1688 0.0384 0.032 Uiso 1 1 calc R . .
C35 C 0.0459(5) 0.1859(7) 0.1220(4) 0.035(2) Uani 1 1 d . . .
H35A H 0.0081 0.1488 0.1252 0.041 Uiso 1 1 calc R . .
C36 C 0.0850(4) 0.2280(7) 0.1683(4) 0.033(2) Uani 1 1 d . . .
H36A H 0.0739 0.2196 0.2036 0.039 Uiso 1 1 calc R . .
C37 C 0.1771(4) 0.3243(6) 0.2156(4) 0.0224(17) Uani 1 1 d . . .
H37A H 0.1559 0.3204 0.2465 0.027 Uiso 1 1 calc R . .
C38 C 0.2611(4) 0.4074(6) 0.2778(3) 0.0225(18) Uani 1 1 d . . .
C39 C 0.2753(5) 0.4997(6) 0.2785(4) 0.0281(19) Uani 1 1 d . . .
C40 C 0.3000(5) 0.5404(7) 0.3297(4) 0.041(3) Uani 1 1 d . . .
H40A H 0.3105 0.6039 0.3311 0.049 Uiso 1 1 calc R . .
C41 C 0.3098(5) 0.4910(7) 0.3792(4) 0.040(2) Uani 1 1 d . . .
H41A H 0.3265 0.5200 0.4140 0.048 Uiso 1 1 calc R . .
C42 C 0.2947(5) 0.3996(8) 0.3763(4) 0.036(2) Uani 1 1 d . . .
H42A H 0.3021 0.3653 0.4099 0.043 Uiso 1 1 calc R . .
C43 C 0.2694(5) 0.3549(6) 0.3269(4) 0.028(2) Uani 1 1 d . . .
H43 H 0.2580 0.2917 0.3259 0.033 Uiso 1 1 calc R . .
C44 C 0.2579(6) 0.5540(6) 0.2252(4) 0.037(2) Uani 1 1 d . . .
H44A H 0.2078 0.5529 0.2109 0.044 Uiso 1 1 calc R . .
H44B H 0.2718 0.6185 0.2332 0.044 Uiso 1 1 calc R . .
C45 C 0.0863(4) 0.2397(6) -0.0344(4) 0.0263(19) Uani 1 1 d . . .
H45A H 0.0895 0.1726 -0.0334 0.039 Uiso 1 1 calc R . .
H45B H 0.0998 0.2626 -0.0678 0.039 Uiso 1 1 calc R . .
H45C H 0.0392 0.2582 -0.0350 0.039 Uiso 1 1 calc R . .
C51 C 0.3619(4) 0.2852(5) -0.1381(3) 0.0180(16) Uani 1 1 d . . .
C52 C 0.3466(4) 0.3044(5) -0.0853(3) 0.0136(15) Uani 1 1 d . . .
C53 C 0.3909(4) 0.2655(5) -0.0389(3) 0.0170(16) Uani 1 1 d . . .
C54 C 0.4445(4) 0.2113(6) -0.0429(3) 0.0227(18) Uani 1 1 d . . .
H54A H 0.4728 0.1863 -0.0103 0.027 Uiso 1 1 calc R . .
C55 C 0.4580(4) 0.1924(6) -0.0948(4) 0.0280(19) Uani 1 1 d . . .
H55A H 0.4944 0.1526 -0.0980 0.034 Uiso 1 1 calc R . .
C56 C 0.4177(4) 0.2324(6) -0.1418(3) 0.0227(17) Uani 1 1 d . . .
H56A H 0.4287 0.2232 -0.1770 0.027 Uiso 1 1 calc R . .
C57 C 0.3256(4) 0.3274(5) -0.1895(3) 0.0176(16) Uani 1 1 d . . .
H57A H 0.3465 0.3234 -0.2205 0.021 Uiso 1 1 calc R . .
C58 C 0.2476(4) 0.4183(6) -0.2482(3) 0.0198(17) Uani 1 1 d . . .
C59 C 0.2338(4) 0.5117(6) -0.2458(3) 0.0214(17) Uani 1 1 d . . .
C60 C 0.2117(5) 0.5616(6) -0.2936(4) 0.032(2) Uani 1 1 d . . .
H60A H 0.2036 0.6255 -0.2913 0.038 Uiso 1 1 calc R . .
C61 C 0.2011(5) 0.5182(7) -0.3461(4) 0.037(2) Uani 1 1 d . . .
H61A H 0.1848 0.5522 -0.3792 0.044 Uiso 1 1 calc R . .
C62 C 0.2152(5) 0.4239(8) -0.3486(4) 0.039(2) Uani 1 1 d . . .
H62A H 0.2088 0.3945 -0.3838 0.047 Uiso 1 1 calc R . .
C63 C 0.2382(5) 0.3735(7) -0.3005(4) 0.028(2) Uani 1 1 d . . .
H63A H 0.2475 0.3099 -0.3024 0.033 Uiso 1 1 calc R . .
C64 C 0.2461(4) 0.5594(6) -0.1892(3) 0.0227(18) Uani 1 1 d . . .
H64A H 0.2949 0.5534 -0.1705 0.027 Uiso 1 1 calc R . .
H64B H 0.2357 0.6255 -0.1947 0.027 Uiso 1 1 calc R . .
C65 C 0.4210(4) 0.2555(6) 0.0608(3) 0.0241(18) Uani 1 1 d . . .
H65A H 0.4213 0.1884 0.0600 0.036 Uiso 1 1 calc R . .
H65B H 0.4058 0.2764 0.0939 0.036 Uiso 1 1 calc R . .
H65C H 0.4672 0.2785 0.0619 0.036 Uiso 1 1 calc R . .
C71 C 0.0622(4) 0.4624(5) -0.1217(3) 0.0216(17) Uani 1 1 d . . .
C72 C 0.1152(4) 0.4553(5) -0.0753(3) 0.0205(17) Uani 1 1 d . . .
C73 C 0.1123(4) 0.5077(6) -0.0279(3) 0.0243(18) Uani 1 1 d . . .
C74 C 0.0570(4) 0.5632(6) -0.0271(4) 0.030(2) Uani 1 1 d . . .
H74A H 0.0554 0.5979 0.0052 0.036 Uiso 1 1 calc R . .
C75 C 0.0034(5) 0.5685(7) -0.0738(4) 0.035(2) Uani 1 1 d . . .
H75A H -0.0350 0.6062 -0.0730 0.042 Uiso 1 1 calc R . .
C76 C 0.0061(4) 0.5206(6) -0.1195(4) 0.0263(19) Uani 1 1 d . . .
H76A H -0.0303 0.5256 -0.1513 0.032 Uiso 1 1 calc R . .
C77 C 0.0602(4) 0.4112(5) -0.1732(3) 0.0205(17) Uani 1 1 d . . .
H77A H 0.0181 0.4095 -0.1998 0.025 Uiso 1 1 calc R . .
C78 C 0.1012(4) 0.3155(5) -0.2351(3) 0.0198(17) Uani 1 1 d . . .
C79 C 0.1212(4) 0.2251(6) -0.2307(3) 0.0207(17) Uani 1 1 d . . .
C80 C 0.1149(4) 0.1731(6) -0.2788(4) 0.0283(19) Uani 1 1 d . . .
H80A H 0.1292 0.1109 -0.2764 0.034 Uiso 1 1 calc R . .
C81 C 0.0871(4) 0.2122(7) -0.3313(4) 0.031(2) Uani 1 1 d . . .
H81A H 0.0821 0.1764 -0.3642 0.038 Uiso 1 1 calc R . .
C82 C 0.0675(5) 0.3026(7) -0.3344(4) 0.036(2) Uani 1 1 d . . .
H82A H 0.0495 0.3294 -0.3697 0.043 Uiso 1 1 calc R . .
C83 C 0.0736(4) 0.3555(6) -0.2864(4) 0.026(2) Uani 1 1 d . . .
H83A H 0.0592 0.4177 -0.2886 0.031 Uiso 1 1 calc R . .
C84 C 0.1443(4) 0.1806(5) -0.1740(4) 0.0210(17) Uani 1 1 d . . .
H84A H 0.1065 0.1819 -0.1540 0.025 Uiso 1 1 calc R . .
H84B H 0.1565 0.1157 -0.1786 0.025 Uiso 1 1 calc R . .
C85 C 0.1719(5) 0.5536(6) 0.0635(4) 0.031(2) Uani 1 1 d . . .
H85A H 0.1384 0.6031 0.0544 0.047 Uiso 1 1 calc R . .
H85B H 0.2178 0.5798 0.0757 0.047 Uiso 1 1 calc R . .
H85C H 0.1612 0.5161 0.0935 0.047 Uiso 1 1 calc R . .
O101 O 0.0868(8) 0.5642(6) -0.2189(10) 0.143(13) Uiso 0.49(3) 1 d PDU A 1
O102 O 0.0068(5) 0.6844(10) -0.2491(6) 0.035(4) Uiso 0.49(3) 1 d PDU A 1
O103 O 0.1210(5) 0.7200(7) -0.2024(5) 0.026(4) Uiso 0.49(3) 1 d PDU A 1
N101 N 0.0715(4) 0.6562(6) -0.2235(4) 0.027(4) Uiso 0.49(3) 1 d PDU A 1
N10A N 0.0824(6) 0.6779(7) -0.2160(5) 0.062(6) Uiso 0.51(3) 1 d PDU A 2
O10A O 0.0833(5) 0.5836(7) -0.2164(5) 0.016(3) Uiso 0.51(3) 1 d PDU A 2
O10B O 0.0229(8) 0.7242(11) -0.2384(8) 0.071(6) Uiso 0.51(3) 1 d PDU A 2
O10C O 0.1409(9) 0.7259(10) -0.1933(14) 0.224(17) Uiso 0.51(3) 1 d PDU A 2
O111 O 0.5680(8) 0.0810(10) 0.0316(7) 0.087(6) Uiso 0.557(10) 1 d PDU B 1
N111 N 0.6063(7) 0.1554(10) 0.0225(7) 0.137(11) Uiso 0.557(10) 1 d PDU B 1
O112 O 0.6037(15) 0.2355(12) 0.0515(13) 0.222(15) Uiso 0.557(10) 1 d PDU B 1
O113 O 0.6473(13) 0.1498(18) -0.0156(11) 0.179(13) Uiso 0.557(10) 1 d PDU B 1
O11A O 0.0023(7) 0.0387(10) -0.0291(8) 0.072(6) Uiso 0.443(10) 1 d PDU . 2
O11B O 0.1091(7) -0.0144(14) -0.0444(9) 0.083(7) Uiso 0.443(10) 1 d PDU B 2
O11C O 0.0518(11) -0.0982(13) 0.0150(10) 0.117(9) Uiso 0.443(10) 1 d PDU . 2
N11A N 0.0544(6) -0.0246(9) -0.0195(5) 0.092(7) Uiso 0.443(10) 1 d PDU . 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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
O71 La1 O11 142.59(19) . .
O71 La1 O31 118.11(17) . .
O11 La1 O31 62.20(17) . .
O71 La1 O51 62.56(17) . .
O11 La1 O51 116.99(17) . .
O31 La1 O51 179.18(14) . .
O71 La1 O92 85.07(17) . .
O11 La1 O92 131.44(17) . .
O31 La1 O92 111.02(16) . .
O51 La1 O92 69.40(16) . .
O71 La1 O91 130.28(17) . .
O11 La1 O91 86.58(17) . .
O31 La1 O91 70.96(17) . .
O51 La1 O91 109.03(16) . .
O92 La1 O91 49.93(18) . .
O71 La1 O32 72.84(17) . .
O11 La1 O32 122.81(17) . .
O31 La1 O32 60.77(16) . .
O51 La1 O32 120.04(16) . .
O92 La1 O32 68.81(17) . .
O91 La1 O32 71.74(18) . .
O71 La1 O52 122.40(16) . .
O11 La1 O52 72.75(17) . .
O31 La1 O52 119.34(16) . .
O51 La1 O52 60.04(16) . .
O92 La1 O52 71.27(16) . .
O91 La1 O52 67.80(17) . .
O32 La1 O52 135.47(18) . .
O71 La1 O72 60.06(16) . .
O11 La1 O72 88.80(17) . .
O31 La1 O72 70.85(16) . .
O51 La1 O72 109.37(16) . .
O92 La1 O72 137.02(16) . .
O91 La1 O72 138.92(18) . .
O32 La1 O72 76.85(17) . .
O52 La1 O72 147.65(16) . .
O71 La1 O12 89.55(17) . .
O11 La1 O12 59.87(16) . .
O31 La1 O12 110.65(16) . .
O51 La1 O12 68.75(16) . .
O92 La1 O12 135.20(17) . .
O91 La1 O12 135.65(17) . .
O32 La1 O12 149.89(17) . .
O52 La1 O12 74.58(17) . .
O72 La1 O12 73.17(19) . .
O71 La1 N91 108.7(2) . .
O11 La1 N91 108.7(2) . .
O31 La1 N91 92.0(2) . .
O51 La1 N91 88.21(19) . .
O92 La1 N91 25.0(2) . .
O91 La1 N91 25.0(2) . .
O32 La1 N91 69.8(2) . .
O52 La1 N91 65.65(19) . .
O72 La1 N91 146.68(19) . .
O12 La1 N91 140.11(19) . .
O11 Ni1 N31 163.5(2) . .
O11 Ni1 O31 79.5(2) . .
N31 Ni1 O31 89.6(3) . .
O11 Ni1 N11 87.1(2) . .
N31 Ni1 N11 106.3(3) . .
O31 Ni1 N11 160.2(3) . .
O11 Ni1 O33 87.7(2) . .
N31 Ni1 O33 83.4(2) . .
O31 Ni1 O33 106.0(2) . .
N11 Ni1 O33 87.8(3) . .
O11 Ni1 O13 102.1(2) . .
N31 Ni1 O13 89.0(2) . .
O31 Ni1 O13 84.6(2) . .
N11 Ni1 O13 84.1(2) . .
O33 Ni1 O13 166.9(2) . .
O71 Ni2 O51 80.4(2) . .
O71 Ni2 N51 165.2(2) . .
O51 Ni2 N51 89.6(3) . .
O71 Ni2 N71 87.8(2) . .
O51 Ni2 N71 162.1(2) . .
N51 Ni2 N71 104.3(3) . .
O71 Ni2 O73 100.5(2) . .
O51 Ni2 O73 84.4(2) . .
N51 Ni2 O73 89.3(2) . .
N71 Ni2 O73 84.6(2) . .
O71 Ni2 O53 86.5(2) . .
O51 Ni2 O53 105.0(2) . .
N51 Ni2 O53 85.5(2) . .
N71 Ni2 O53 87.5(2) . .
O73 Ni2 O53 169.2(2) . .
C12 O11 Ni1 125.9(5) . .
C12 O11 La1 124.2(4) . .
Ni1 O11 La1 110.0(2) . .
C13 O12 C25 117.2(6) . .
C13 O12 La1 115.0(4) . .
C25 O12 La1 124.6(4) . .
C24 O13 Ni1 122.1(5) . .
C32 O31 Ni1 122.9(5) . .
C32 O31 La1 122.7(5) . .
Ni1 O31 La1 105.5(2) . .
C33 O32 C45 115.4(6) . .
C33 O32 La1 120.0(4) . .
C45 O32 La1 123.0(5) . .
C44 O33 Ni1 121.9(5) . .
C52 O51 Ni2 123.6(5) . .
C52 O51 La1 121.9(4) . .
Ni2 O51 La1 104.9(2) . .
C53 O52 C65 115.6(6) . .
C53 O52 La1 119.7(4) . .
C65 O52 La1 122.5(5) . .
C64 O53 Ni2 118.4(5) . .
C72 O71 Ni2 121.2(5) . .
C72 O71 La1 127.3(5) . .
Ni2 O71 La1 110.1(2) . .
C73 O72 C85 116.8(6) . .
C73 O72 La1 117.4(5) . .
C85 O72 La1 124.2(5) . .
C84 O73 Ni2 121.7(4) . .
N91 O91 La1 93.4(5) . .
N91 O92 La1 94.5(5) . .
C17 N11 C18 118.2(7) . .
C17 N11 Ni1 126.2(6) . .
C18 N11 Ni1 115.7(5) . .
C37 N31 C38 116.7(7) . .
C37 N31 Ni1 124.5(6) . .
C38 N31 Ni1 118.8(5) . .
C57 N51 C58 116.2(7) . .
C57 N51 Ni2 123.0(6) . .
C58 N51 Ni2 120.7(5) . .
C77 N71 C78 119.2(7) . .
C77 N71 Ni2 125.1(6) . .
C78 N71 Ni2 115.7(5) . .
O91 N91 O92 121.7(8) . .
O91 N91 O93 119.2(8) . .
O92 N91 O93 119.0(8) . .
O91 N91 La1 61.6(4) . .
O92 N91 La1 60.5(4) . .
O93 N91 La1 171.1(7) . .
C12 C11 C16 118.1(7) . .
C12 C11 C17 124.0(7) . .
C16 C11 C17 117.8(7) . .
O11 C12 C13 117.3(7) . .
O11 C12 C11 123.2(7) . .
C13 C12 C11 119.5(7) . .
C14 C13 C12 122.4(7) . .
C14 C13 O12 123.5(7) . .
C12 C13 O12 114.1(7) . .
C13 C14 C15 118.7(8) . .
C16 C15 C14 119.0(7) . .
C15 C16 C11 122.2(7) . .
N11 C17 C11 125.9(7) . .
C23 C18 C19 121.9(8) . .
C23 C18 N11 121.4(8) . .
C19 C18 N11 116.7(8) . .
C20 C19 C18 117.9(9) . .
C20 C19 C24 120.5(8) . .
C18 C19 C24 121.0(8) . .
C19 C20 C21 121.7(9) . .
C20 C21 C22 118.8(8) . .
C23 C22 C21 119.4(9) . .
C22 C23 C18 120.3(9) . .
O13 C24 C19 111.4(7) . .
C32 C31 C36 121.1(7) . .
C32 C31 C37 124.1(7) . .
C36 C31 C37 114.8(8) . .
O31 C32 C31 124.9(7) . .
O31 C32 C33 119.0(7) . .
C31 C32 C33 116.1(7) . .
C34 C33 O32 124.0(7) . .
C34 C33 C32 122.4(8) . .
O32 C33 C32 113.5(6) . .
C33 C34 C35 120.4(8) . .
C36 C35 C34 119.3(8) . .
C35 C36 C31 120.7(8) . .
N31 C37 C31 125.6(8) . .
C39 C38 C43 122.4(8) . .
C39 C38 N31 116.5(8) . .
C43 C38 N31 121.1(8) . .
C38 C39 C40 117.6(9) . .
C38 C39 C44 119.7(8) . .
C40 C39 C44 122.4(9) . .
C39 C40 C41 122.0(10) . .
C42 C41 C40 118.2(9) . .
C41 C42 C43 122.9(10) . .
C42 C43 C38 117.0(9) . .
O33 C44 C39 113.1(7) . .
C56 C51 C52 120.6(7) . .
C56 C51 C57 116.2(7) . .
C52 C51 C57 122.9(7) . .
O51 C52 C53 120.2(7) . .
O51 C52 C51 123.8(7) . .
C53 C52 C51 116.0(7) . .
C54 C53 O52 123.6(7) . .
C54 C53 C52 123.1(7) . .
O52 C53 C52 113.3(6) . .
C53 C54 C55 120.0(7) . .
C56 C55 C54 119.3(8) . .
C51 C56 C55 120.9(8) . .
N51 C57 C51 126.8(7) . .
C59 C58 N51 118.0(7) . .
C59 C58 C63 120.0(8) . .
N51 C58 C63 122.0(8) . .
C60 C59 C58 120.8(8) . .
C60 C59 C64 119.9(8) . .
C58 C59 C64 119.2(7) . .
C59 C60 C61 120.2(9) . .
C62 C61 C60 119.1(8) . .
C63 C62 C61 120.8(9) . .
C62 C63 C58 119.1(9) . .
O53 C64 C59 112.1(6) . .
C72 C71 C76 119.0(8) . .
C72 C71 C77 123.2(7) . .
C76 C71 C77 117.7(7) . .
O71 C72 C71 124.6(7) . .
O71 C72 C73 116.6(7) . .
C71 C72 C73 118.8(7) . .
C74 C73 O72 125.4(8) . .
C74 C73 C72 120.6(7) . .
O72 C73 C72 114.0(7) . .
C73 C74 C75 120.1(8) . .
C76 C75 C74 119.9(8) . .
C75 C76 C71 121.5(8) . .
N71 C77 C71 124.7(7) . .
C79 C78 C83 121.7(8) . .
C79 C78 N71 117.6(7) . .
C83 C78 N71 120.6(7) . .
C78 C79 C80 119.0(8) . .
C78 C79 C84 120.5(7) . .
C80 C79 C84 120.3(8) . .
C79 C80 C81 120.3(8) . .
C82 C81 C80 119.3(9) . .
C81 C82 C83 120.9(9) . .
C78 C83 C82 118.7(8) . .
O73 C84 C79 110.3(6) . .
O102 N101 O101 120.01(12) . .
O102 N101 O103 120.00(12) . .
O101 N101 O103 119.99(12) . .
O10B N10A O10A 119.97(12) . .
O10B N10A O10C 120.02(13) . .
O10A N10A O10C 120.01(12) . .
O111 N111 O113 120.04(12) . .
O111 N111 O112 119.99(12) . .
O113 N111 O112 119.97(12) . .
N11A O11A O11C 156.4(14) . 3
N11A O11A N11A 111.6(10) . 3
O11C O11A N11A 47.6(7) 3 3
N11A O11C O11A 79.4(13) . 3
O11B N11A O11C 120.00(12) . .
O11B N11A O11A 120.02(12) . .
O11C N11A O11A 119.98(12) . .
O11B N11A O11A 166.1(12) . 3
O11C N11A O11A 53.0(10) . 3
O11A N11A O11A 68.4(10) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O71 2.449(5) .
La1 O11 2.464(5) .
La1 O31 2.564(6) .
La1 O51 2.586(6) .
La1 O92 2.586(6) .
La1 O91 2.610(6) .
La1 O32 2.632(5) .
La1 O52 2.662(5) .
La1 O72 2.686(5) .
La1 O12 2.697(5) .
La1 N91 2.962(8) .
Ni1 O11 2.022(5) .
Ni1 N31 2.037(7) .
Ni1 O31 2.044(5) .
Ni1 N11 2.053(7) .
Ni1 O33 2.128(6) .
Ni1 O13 2.137(6) .
Ni2 O71 2.025(5) .
Ni2 O51 2.029(5) .
Ni2 N51 2.035(7) .
Ni2 N71 2.037(7) .
Ni2 O73 2.126(5) .
Ni2 O53 2.173(5) .
O11 C12 1.342(9) .
O12 C13 1.397(9) .
O12 C25 1.416(9) .
O13 C24 1.457(10) .
O31 C32 1.320(9) .
O32 C33 1.389(9) .
O32 C45 1.458(10) .
O33 C44 1.438(11) .
O51 C52 1.325(9) .
O52 C53 1.392(9) .
O52 C65 1.445(9) .
O53 C64 1.429(10) .
O71 C72 1.342(9) .
O72 C73 1.398(9) .
O72 C85 1.423(10) .
O73 C84 1.465(9) .
O91 N91 1.253(10) .
O92 N91 1.258(10) .
O93 N91 1.523(12) .
N11 C17 1.290(10) .
N11 C18 1.446(10) .
N31 C37 1.311(10) .
N31 C38 1.449(11) .
N51 C57 1.300(10) .
N51 C58 1.414(10) .
N71 C77 1.282(10) .
N71 C78 1.435(10) .
C11 C12 1.395(11) .
C11 C16 1.413(11) .
C11 C17 1.433(11) .
C12 C13 1.394(11) .
C13 C14 1.379(11) .
C14 C15 1.419(12) .
C15 C16 1.380(12) .
C18 C23 1.379(12) .
C18 C19 1.388(12) .
C19 C20 1.382(12) .
C19 C24 1.524(12) .
C20 C21 1.392(14) .
C21 C22 1.420(14) .
C22 C23 1.371(12) .
C31 C32 1.407(11) .
C31 C36 1.414(11) .
C31 C37 1.447(12) .
C32 C33 1.431(11) .
C33 C34 1.373(11) .
C34 C35 1.396(12) .
C35 C36 1.379(13) .
C38 C39 1.376(12) .
C38 C43 1.410(13) .
C39 C40 1.384(13) .
C39 C44 1.507(13) .
C40 C41 1.394(15) .
C41 C42 1.366(15) .
C42 C43 1.378(13) .
C51 C56 1.377(11) .
C51 C52 1.428(10) .
C51 C57 1.451(11) .
C52 C53 1.406(10) .
C53 C54 1.355(11) .
C54 C55 1.389(12) .
C55 C56 1.388(12) .
C58 C59 1.396(12) .
C58 C63 1.419(12) .
C59 C60 1.372(12) .
C59 C64 1.530(11) .
C60 C61 1.415(14) .
C61 C62 1.409(15) .
C62 C63 1.386(14) .
C71 C72 1.384(11) .
C71 C76 1.420(11) .
C71 C77 1.464(12) .
C72 C73 1.407(12) .
C73 C74 1.377(12) .
C74 C75 1.394(12) .
C75 C76 1.338(13) .
C78 C79 1.378(11) .
C78 C83 1.391(12) .
C79 C80 1.389(12) .
C79 C84 1.519(11) .
C80 C81 1.412(13) .
C81 C82 1.374(14) .
C82 C83 1.396(13) .
O101 N101 1.3767(12) .
O102 N101 1.3764(12) .
O103 N101 1.3767(12) .
N10A O10B 1.3766(12) .
N10A O10A 1.3767(12) .
N10A O10C 1.3766(12) .
O111 N111 1.3767(12) .
N111 O113 1.3767(12) .
N111 O112 1.3768(12) .
O11A N11A 1.3768(12) .
O11A O11C 1.49(3) 3
O11A N11A 1.83(3) 3
O11B N11A 1.3764(12) .
O11C N11A 1.3768(12) .
O11C O11A 1.49(3) 3
N11A O11A 1.83(3) 3
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N31 Ni1 O11 C12 114.9(9) . .
O31 Ni1 O11 C12 164.2(6) . .
N11 Ni1 O11 C12 -30.4(6) . .
O33 Ni1 O11 C12 57.5(6) . .
O13 Ni1 O11 C12 -113.7(6) . .
N31 Ni1 O11 La1 -63.5(9) . .
O31 Ni1 O11 La1 -14.2(2) . .
N11 Ni1 O11 La1 151.1(3) . .
O33 Ni1 O11 La1 -120.9(2) . .
O13 Ni1 O11 La1 67.8(2) . .
O71 La1 O11 C12 -65.1(6) . .
O31 La1 O11 C12 -165.9(6) . .
O51 La1 O11 C12 14.2(6) . .
O92 La1 O11 C12 99.8(6) . .
O91 La1 O11 C12 123.8(6) . .
O32 La1 O11 C12 -170.5(5) . .
O52 La1 O11 C12 56.0(5) . .
O72 La1 O11 C12 -97.0(5) . .
O12 La1 O11 C12 -25.8(5) . .
N91 La1 O11 C12 112.0(6) . .
O71 La1 O11 Ni1 113.4(3) . .
O31 La1 O11 Ni1 12.56(19) . .
O51 La1 O11 Ni1 -167.34(19) . .
O92 La1 O11 Ni1 -81.8(3) . .
O91 La1 O11 Ni1 -57.7(2) . .
O32 La1 O11 Ni1 8.0(3) . .
O52 La1 O11 Ni1 -125.5(3) . .
O72 La1 O11 Ni1 81.5(2) . .
O12 La1 O11 Ni1 152.6(3) . .
N91 La1 O11 Ni1 -69.6(3) . .
O71 La1 O12 C13 -177.4(5) . .
O11 La1 O12 C13 25.2(5) . .
O31 La1 O12 C13 62.6(5) . .
O51 La1 O12 C13 -116.8(5) . .
O92 La1 O12 C13 -94.8(5) . .
O91 La1 O12 C13 -20.9(6) . .
O32 La1 O12 C13 129.6(5) . .
O52 La1 O12 C13 -53.5(5) . .
O72 La1 O12 C13 123.9(5) . .
N91 La1 O12 C13 -58.0(6) . .
O71 La1 O12 C25 -18.3(6) . .
O11 La1 O12 C25 -175.7(7) . .
O31 La1 O12 C25 -138.3(6) . .
O51 La1 O12 C25 42.3(6) . .
O92 La1 O12 C25 64.2(7) . .
O91 La1 O12 C25 138.2(6) . .
O32 La1 O12 C25 -71.3(7) . .
O52 La1 O12 C25 105.6(6) . .
O72 La1 O12 C25 -77.0(6) . .
N91 La1 O12 C25 101.1(7) . .
O11 Ni1 O13 C24 96.0(6) . .
N31 Ni1 O13 C24 -96.2(6) . .
O31 Ni1 O13 C24 174.0(6) . .
N11 Ni1 O13 C24 10.3(6) . .
O33 Ni1 O13 C24 -41.7(12) . .
O11 Ni1 O31 C32 161.3(6) . .
N31 Ni1 O31 C32 -31.1(6) . .
N11 Ni1 O31 C32 113.1(9) . .
O33 Ni1 O31 C32 -114.2(5) . .
O13 Ni1 O31 C32 57.9(5) . .
O11 Ni1 O31 La1 13.3(2) . .
N31 Ni1 O31 La1 -179.1(2) . .
N11 Ni1 O31 La1 -34.9(8) . .
O33 Ni1 O31 La1 97.8(2) . .
O13 Ni1 O31 La1 -90.1(2) . .
O71 La1 O31 C32 62.4(5) . .
O11 La1 O31 C32 -160.2(6) . .
O51 La1 O31 C32 -154(12) . .
O92 La1 O31 C32 -33.4(5) . .
O91 La1 O31 C32 -63.8(5) . .
O32 La1 O31 C32 15.4(5) . .
O52 La1 O31 C32 -113.1(5) . .
O72 La1 O31 C32 100.7(5) . .
O12 La1 O31 C32 163.5(5) . .
N91 La1 O31 C32 -50.1(5) . .
O71 La1 O31 Ni1 -149.53(19) . .
O11 La1 O31 Ni1 -12.11(19) . .
O51 La1 O31 Ni1 -6(12) . .
O92 La1 O31 Ni1 114.7(2) . .
O91 La1 O31 Ni1 84.2(2) . .
O32 La1 O31 Ni1 163.5(3) . .
O52 La1 O31 Ni1 35.0(3) . .
O72 La1 O31 Ni1 -111.2(2) . .
O12 La1 O31 Ni1 -48.5(2) . .
N91 La1 O31 Ni1 98.0(2) . .
O71 La1 O32 C33 -154.9(5) . .
O11 La1 O32 C33 -12.7(6) . .
O31 La1 O32 C33 -17.4(5) . .
O51 La1 O32 C33 162.5(5) . .
O92 La1 O32 C33 113.8(5) . .
O91 La1 O32 C33 60.6(5) . .
O52 La1 O32 C33 86.0(5) . .
O72 La1 O32 C33 -92.6(5) . .
O12 La1 O32 C33 -98.2(6) . .
N91 La1 O32 C33 87.0(5) . .
O71 La1 O32 C45 40.1(5) . .
O11 La1 O32 C45 -177.7(5) . .
O31 La1 O32 C45 177.6(6) . .
O51 La1 O32 C45 -2.5(6) . .
O92 La1 O32 C45 -51.2(5) . .
O91 La1 O32 C45 -104.4(6) . .
O52 La1 O32 C45 -79.0(6) . .
O72 La1 O32 C45 102.4(6) . .
O12 La1 O32 C45 96.8(6) . .
N91 La1 O32 C45 -78.0(6) . .
O11 Ni1 O33 C44 169.5(6) . .
N31 Ni1 O33 C44 3.4(6) . .
O31 Ni1 O33 C44 91.1(6) . .
N11 Ni1 O33 C44 -103.3(6) . .
O13 Ni1 O33 C44 -51.6(12) . .
O71 Ni2 O51 C52 157.7(6) . .
N51 Ni2 O51 C52 -33.2(6) . .
N71 Ni2 O51 C52 108.3(9) . .
O73 Ni2 O51 C52 56.1(5) . .
O53 Ni2 O51 C52 -118.5(5) . .
O71 Ni2 O51 La1 11.4(2) . .
N51 Ni2 O51 La1 -179.6(2) . .
N71 Ni2 O51 La1 -38.0(9) . .
O73 Ni2 O51 La1 -90.3(2) . .
O53 Ni2 O51 La1 95.1(2) . .
O71 La1 O51 C52 -157.5(5) . .
O11 La1 O51 C52 64.8(5) . .
O31 La1 O51 C52 58(12) . .
O92 La1 O51 C52 -62.2(5) . .
O91 La1 O51 C52 -31.2(5) . .
O32 La1 O51 C52 -110.7(5) . .
O52 La1 O51 C52 17.5(5) . .
O72 La1 O51 C52 163.7(5) . .
O12 La1 O51 C52 101.4(5) . .
N91 La1 O51 C52 -45.3(5) . .
O71 La1 O51 Ni2 -10.42(18) . .
O11 La1 O51 Ni2 -148.15(19) . .
O31 La1 O51 Ni2 -155(12) . .
O92 La1 O51 Ni2 84.8(2) . .
O91 La1 O51 Ni2 115.8(2) . .
O32 La1 O51 Ni2 36.4(3) . .
O52 La1 O51 Ni2 164.5(3) . .
O72 La1 O51 Ni2 -49.3(2) . .
O12 La1 O51 Ni2 -111.5(2) . .
N91 La1 O51 Ni2 101.8(2) . .
O71 La1 O52 C53 -13.6(6) . .
O11 La1 O52 C53 -155.6(5) . .
O31 La1 O52 C53 161.7(5) . .
O51 La1 O52 C53 -18.9(5) . .
O92 La1 O52 C53 57.6(5) . .
O91 La1 O52 C53 111.0(5) . .
O32 La1 O52 C53 84.8(5) . .
O72 La1 O52 C53 -97.7(5) . .
O12 La1 O52 C53 -93.0(5) . .
N91 La1 O52 C53 83.8(5) . .
O71 La1 O52 C65 -176.2(5) . .
O11 La1 O52 C65 41.8(5) . .
O31 La1 O52 C65 -0.9(6) . .
O51 La1 O52 C65 178.5(6) . .
O92 La1 O52 C65 -105.0(5) . .
O91 La1 O52 C65 -51.6(5) . .
O32 La1 O52 C65 -77.7(6) . .
O72 La1 O52 C65 99.7(6) . .
O12 La1 O52 C65 104.5(5) . .
N91 La1 O52 C65 -78.7(5) . .
O71 Ni2 O53 C64 160.7(5) . .
O51 Ni2 O53 C64 81.6(5) . .
N51 Ni2 O53 C64 -6.8(5) . .
N71 Ni2 O53 C64 -111.3(5) . .
O73 Ni2 O53 C64 -68.3(13) . .
O51 Ni2 O71 C72 154.8(6) . .
N51 Ni2 O71 C72 106.7(10) . .
N71 Ni2 O71 C72 -38.7(6) . .
O73 Ni2 O71 C72 -122.8(5) . .
O53 Ni2 O71 C72 49.0(5) . .
O51 Ni2 O71 La1 -12.4(2) . .
N51 Ni2 O71 La1 -60.5(10) . .
N71 Ni2 O71 La1 154.2(3) . .
O73 Ni2 O71 La1 70.1(2) . .
O53 Ni2 O71 La1 -118.2(2) . .
O11 La1 O71 C72 -56.1(7) . .
O31 La1 O71 C72 24.0(6) . .
O51 La1 O71 C72 -155.4(6) . .
O92 La1 O71 C72 135.3(6) . .
O91 La1 O71 C72 112.2(6) . .
O32 La1 O71 C72 65.9(6) . .
O52 La1 O71 C72 -160.6(5) . .
O72 La1 O71 C72 -18.5(5) . .
O12 La1 O71 C72 -89.3(6) . .
N91 La1 O71 C72 126.9(6) . .
O11 La1 O71 Ni2 110.1(3) . .
O31 La1 O71 Ni2 -169.79(19) . .
O51 La1 O71 Ni2 10.75(19) . .
O92 La1 O71 Ni2 -58.6(2) . .
O91 La1 O71 Ni2 -81.6(3) . .
O32 La1 O71 Ni2 -127.9(3) . .
O52 La1 O71 Ni2 5.6(3) . .
O72 La1 O71 Ni2 147.7(3) . .
O12 La1 O71 Ni2 76.9(2) . .
N91 La1 O71 Ni2 -66.9(3) . .
O71 La1 O72 C73 17.9(5) . .
O11 La1 O72 C73 176.2(5) . .
O31 La1 O72 C73 -122.9(6) . .
O51 La1 O72 C73 57.9(6) . .
O92 La1 O72 C73 -22.3(6) . .
O91 La1 O72 C73 -100.4(6) . .
O32 La1 O72 C73 -59.7(5) . .
O52 La1 O72 C73 122.2(5) . .
O12 La1 O72 C73 117.4(6) . .
N91 La1 O72 C73 -60.4(7) . .
O71 La1 O72 C85 -177.1(7) . .
O11 La1 O72 C85 -18.9(6) . .
O31 La1 O72 C85 42.0(6) . .
O51 La1 O72 C85 -137.1(6) . .
O92 La1 O72 C85 142.6(6) . .
O91 La1 O72 C85 64.5(7) . .
O32 La1 O72 C85 105.3(6) . .
O52 La1 O72 C85 -72.9(7) . .
O12 La1 O72 C85 -77.7(6) . .
N91 La1 O72 C85 104.5(7) . .
O71 Ni2 O73 C84 92.6(6) . .
O51 Ni2 O73 C84 171.7(6) . .
N51 Ni2 O73 C84 -98.6(6) . .
N71 Ni2 O73 C84 5.8(6) . .
O53 Ni2 O73 C84 -37.4(14) . .
O71 La1 O91 N91 34.7(6) . .
O11 La1 O91 N91 -152.5(5) . .
O31 La1 O91 N91 145.8(5) . .
O51 La1 O91 N91 -35.1(5) . .
O92 La1 O91 N91 4.0(4) . .
O32 La1 O91 N91 81.3(5) . .
O52 La1 O91 N91 -79.7(5) . .
O72 La1 O91 N91 123.3(5) . .
O12 La1 O91 N91 -113.8(5) . .
O71 La1 O92 N91 -161.0(5) . .
O11 La1 O92 N91 28.2(6) . .
O31 La1 O92 N91 -42.7(5) . .
O51 La1 O92 N91 136.5(5) . .
O91 La1 O92 N91 -4.0(4) . .
O32 La1 O92 N91 -87.5(5) . .
O52 La1 O92 N91 72.4(5) . .
O72 La1 O92 N91 -126.8(5) . .
O12 La1 O92 N91 114.7(5) . .
O11 Ni1 N11 C17 21.2(7) . .
N31 Ni1 N11 C17 -149.2(7) . .
O31 Ni1 N11 C17 68.3(11) . .
O33 Ni1 N11 C17 -66.7(7) . .
O13 Ni1 N11 C17 123.6(7) . .
O11 Ni1 N11 C18 -160.0(6) . .
N31 Ni1 N11 C18 29.6(7) . .
O31 Ni1 N11 C18 -112.9(8) . .
O33 Ni1 N11 C18 112.1(6) . .
O13 Ni1 N11 C18 -57.6(6) . .
O11 Ni1 N31 C37 68.2(12) . .
O31 Ni1 N31 C37 20.0(7) . .
N11 Ni1 N31 C37 -148.1(7) . .
O33 Ni1 N31 C37 126.1(7) . .
O13 Ni1 N31 C37 -64.6(7) . .
O11 Ni1 N31 C38 -111.5(10) . .
O31 Ni1 N31 C38 -159.7(6) . .
N11 Ni1 N31 C38 32.2(7) . .
O33 Ni1 N31 C38 -53.6(6) . .
O13 Ni1 N31 C38 115.7(6) . .
O71 Ni2 N51 C57 72.4(12) . .
O51 Ni2 N51 C57 25.2(6) . .
N71 Ni2 N51 C57 -143.5(6) . .
O73 Ni2 N51 C57 -59.2(6) . .
O53 Ni2 N51 C57 130.2(6) . .
O71 Ni2 N51 C58 -104.3(10) . .
O51 Ni2 N51 C58 -151.5(6) . .
N71 Ni2 N51 C58 39.9(6) . .
O73 Ni2 N51 C58 124.1(6) . .
O53 Ni2 N51 C58 -46.4(6) . .
O71 Ni2 N71 C77 27.6(7) . .
O51 Ni2 N71 C77 76.1(11) . .
N51 Ni2 N71 C77 -143.8(7) . .
O73 Ni2 N71 C77 128.3(7) . .
O53 Ni2 N71 C77 -59.0(7) . .
O71 Ni2 N71 C78 -156.0(6) . .
O51 Ni2 N71 C78 -107.5(9) . .
N51 Ni2 N71 C78 32.6(6) . .
O73 Ni2 N71 C78 -55.3(6) . .
O53 Ni2 N71 C78 117.4(6) . .
La1 O91 N91 O92 -7.4(8) . .
La1 O91 N91 O93 169.9(8) . .
La1 O92 N91 O91 7.5(8) . .
La1 O92 N91 O93 -169.8(8) . .
O71 La1 N91 O91 -152.7(4) . .
O11 La1 N91 O91 29.2(5) . .
O31 La1 N91 O91 -32.1(5) . .
O51 La1 N91 O91 147.1(5) . .
O92 La1 N91 O91 -172.8(8) . .
O32 La1 N91 O91 -89.9(5) . .
O52 La1 N91 O91 89.4(5) . .
O72 La1 N91 O91 -89.1(6) . .
O12 La1 N91 O91 94.2(5) . .
O71 La1 N91 O92 20.1(5) . .
O11 La1 N91 O92 -158.1(4) . .
O31 La1 N91 O92 140.7(5) . .
O51 La1 N91 O92 -40.1(5) . .
O91 La1 N91 O92 172.8(8) . .
O32 La1 N91 O92 82.9(5) . .
O52 La1 N91 O92 -97.8(5) . .
O72 La1 N91 O92 83.7(6) . .
O12 La1 N91 O92 -93.0(5) . .
O71 La1 N91 O93 110(4) . .
O11 La1 N91 O93 -69(4) . .
O31 La1 N91 O93 -130(4) . .
O51 La1 N91 O93 49(4) . .
O92 La1 N91 O93 90(4) . .
O91 La1 N91 O93 -98(4) . .
O32 La1 N91 O93 172(4) . .
O52 La1 N91 O93 -8(4) . .
O72 La1 N91 O93 173(4) . .
O12 La1 N91 O93 -3(4) . .
Ni1 O11 C12 C13 -154.3(6) . .
La1 O11 C12 C13 23.9(9) . .
Ni1 O11 C12 C11 25.8(10) . .
La1 O11 C12 C11 -156.0(6) . .
C16 C11 C12 O11 175.8(7) . .
C17 C11 C12 O11 -0.5(12) . .
C16 C11 C12 C13 -4.0(11) . .
C17 C11 C12 C13 179.7(8) . .
O11 C12 C13 C14 -175.7(7) . .
C11 C12 C13 C14 4.1(12) . .
O11 C12 C13 O12 3.6(10) . .
C11 C12 C13 O12 -176.6(7) . .
C25 O12 C13 C14 -6.3(12) . .
La1 O12 C13 C14 154.4(7) . .
C25 O12 C13 C12 174.4(7) . .
La1 O12 C13 C12 -24.9(8) . .
C12 C13 C14 C15 -1.9(13) . .
O12 C13 C14 C15 178.9(8) . .
C13 C14 C15 C16 -0.3(13) . .
C14 C15 C16 C11 0.3(13) . .
C12 C11 C16 C15 1.9(12) . .
C17 C11 C16 C15 178.5(8) . .
C18 N11 C17 C11 174.4(8) . .
Ni1 N11 C17 C11 -6.8(12) . .
C12 C11 C17 N11 -9.5(14) . .
C16 C11 C17 N11 174.2(8) . .
C17 N11 C18 C23 58.3(11) . .
Ni1 N11 C18 C23 -120.6(8) . .
C17 N11 C18 C19 -124.8(9) . .
Ni1 N11 C18 C19 56.3(9) . .
C23 C18 C19 C20 -1.9(13) . .
N11 C18 C19 C20 -178.8(7) . .
C23 C18 C19 C24 -173.3(8) . .
N11 C18 C19 C24 9.8(12) . .
C18 C19 C20 C21 1.6(13) . .
C24 C19 C20 C21 173.1(8) . .
C19 C20 C21 C22 -0.2(14) . .
C20 C21 C22 C23 -0.8(14) . .
C21 C22 C23 C18 0.5(14) . .
C19 C18 C23 C22 0.9(14) . .
N11 C18 C23 C22 177.6(8) . .
Ni1 O13 C24 C19 38.1(9) . .
C20 C19 C24 O13 129.6(8) . .
C18 C19 C24 O13 -59.2(10) . .
Ni1 O31 C32 C31 26.8(10) . .
La1 O31 C32 C31 169.4(6) . .
Ni1 O31 C32 C33 -155.4(5) . .
La1 O31 C32 C33 -12.8(9) . .
C36 C31 C32 O31 178.0(8) . .
C37 C31 C32 O31 -0.6(13) . .
C36 C31 C32 C33 0.1(12) . .
C37 C31 C32 C33 -178.4(7) . .
C45 O32 C33 C34 -0.4(11) . .
La1 O32 C33 C34 -166.5(6) . .
C45 O32 C33 C32 -175.4(6) . .
La1 O32 C33 C32 18.5(8) . .
O31 C32 C33 C34 -179.3(7) . .
C31 C32 C33 C34 -1.3(11) . .
O31 C32 C33 O32 -4.1(10) . .
C31 C32 C33 O32 173.9(6) . .
O32 C33 C34 C35 -172.8(8) . .
C32 C33 C34 C35 1.9(13) . .
C33 C34 C35 C36 -1.2(14) . .
C34 C35 C36 C31 0.0(15) . .
C32 C31 C36 C35 0.5(14) . .
C37 C31 C36 C35 179.2(9) . .
C38 N31 C37 C31 176.2(8) . .
Ni1 N31 C37 C31 -3.5(12) . .
C32 C31 C37 N31 -12.5(14) . .
C36 C31 C37 N31 168.9(8) . .
C37 N31 C38 C39 -123.0(9) . .
Ni1 N31 C38 C39 56.7(9) . .
C37 N31 C38 C43 56.4(11) . .
Ni1 N31 C38 C43 -123.9(7) . .
C43 C38 C39 C40 1.4(13) . .
N31 C38 C39 C40 -179.2(8) . .
C43 C38 C39 C44 -173.1(8) . .
N31 C38 C39 C44 6.3(12) . .
C38 C39 C40 C41 -0.5(15) . .
C44 C39 C40 C41 173.9(9) . .
C39 C40 C41 C42 0.3(16) . .
C40 C41 C42 C43 -1.0(15) . .
C41 C42 C43 C38 1.8(14) . .
C39 C38 C43 C42 -2.0(13) . .
N31 C38 C43 C42 178.6(8) . .
Ni1 O33 C44 C39 44.6(10) . .
C38 C39 C44 O33 -58.3(12) . .
C40 C39 C44 O33 127.4(9) . .
Ni2 O51 C52 C53 -156.4(5) . .
La1 O51 C52 C53 -15.5(9) . .
Ni2 O51 C52 C51 22.7(10) . .
La1 O51 C52 C51 163.6(5) . .
C56 C51 C52 O51 180.0(7) . .
C57 C51 C52 O51 7.2(12) . .
C56 C51 C52 C53 -0.8(11) . .
C57 C51 C52 C53 -173.6(7) . .
C65 O52 C53 C54 2.0(11) . .
La1 O52 C53 C54 -161.7(6) . .
C65 O52 C53 C52 -176.8(6) . .
La1 O52 C53 C52 19.5(8) . .
O51 C52 C53 C54 178.0(7) . .
C51 C52 C53 C54 -1.2(11) . .
O51 C52 C53 O52 -3.1(10) . .
C51 C52 C53 O52 177.6(6) . .
O52 C53 C54 C55 -178.3(8) . .
C52 C53 C54 C55 0.4(13) . .
C53 C54 C55 C56 2.4(13) . .
C52 C51 C56 C55 3.7(13) . .
C57 C51 C56 C55 176.9(8) . .
C54 C55 C56 C51 -4.5(13) . .
C58 N51 C57 C51 170.0(7) . .
Ni2 N51 C57 C51 -6.9(11) . .
C56 C51 C57 N51 170.8(8) . .
C52 C51 C57 N51 -16.1(13) . .
C57 N51 C58 C59 -123.3(8) . .
Ni2 N51 C58 C59 53.6(9) . .
C57 N51 C58 C63 60.1(10) . .
Ni2 N51 C58 C63 -123.0(8) . .
N51 C58 C59 C60 -177.3(7) . .
C63 C58 C59 C60 -0.7(13) . .
N51 C58 C59 C64 5.0(11) . .
C63 C58 C59 C64 -178.4(8) . .
C58 C59 C60 C61 1.5(14) . .
C64 C59 C60 C61 179.2(8) . .
C59 C60 C61 C62 -1.6(15) . .
C60 C61 C62 C63 0.9(15) . .
C61 C62 C63 C58 -0.1(15) . .
C59 C58 C63 C62 0.0(13) . .
N51 C58 C63 C62 176.5(8) . .
Ni2 O53 C64 C59 53.6(8) . .
C60 C59 C64 O53 121.1(8) . .
C58 C59 C64 O53 -61.2(10) . .
Ni2 O71 C72 C71 32.4(10) . .
La1 O71 C72 C71 -162.8(6) . .
Ni2 O71 C72 C73 -147.9(6) . .
La1 O71 C72 C73 16.9(10) . .
C76 C71 C72 O71 178.4(8) . .
C77 C71 C72 O71 -0.4(13) . .
C76 C71 C72 C73 -1.3(12) . .
C77 C71 C72 C73 179.9(8) . .
C85 O72 C73 C74 -2.9(13) . .
La1 O72 C73 C74 163.2(8) . .
C85 O72 C73 C72 176.2(8) . .
La1 O72 C73 C72 -17.7(9) . .
O71 C72 C73 C74 -178.2(8) . .
C71 C72 C73 C74 1.6(13) . .
O71 C72 C73 O72 2.7(11) . .
C71 C72 C73 O72 -177.5(7) . .
O72 C73 C74 C75 178.5(9) . .
C72 C73 C74 C75 -0.5(15) . .
C73 C74 C75 C76 -0.9(16) . .
C74 C75 C76 C71 1.1(16) . .
C72 C71 C76 C75 0.0(14) . .
C77 C71 C76 C75 178.8(9) . .
C78 N71 C77 C71 175.8(7) . .
Ni2 N71 C77 C71 -8.0(12) . .
C72 C71 C77 N71 -13.4(13) . .
C76 C71 C77 N71 167.8(8) . .
C77 N71 C78 C79 -126.1(9) . .
Ni2 N71 C78 C79 57.3(9) . .
C77 N71 C78 C83 55.3(11) . .
Ni2 N71 C78 C83 -121.3(8) . .
C83 C78 C79 C80 1.2(13) . .
N71 C78 C79 C80 -177.4(7) . .
C83 C78 C79 C84 -173.7(8) . .
N71 C78 C79 C84 7.7(11) . .
C78 C79 C80 C81 -1.1(13) . .
C84 C79 C80 C81 173.8(8) . .
C79 C80 C81 C82 1.0(14) . .
C80 C81 C82 C83 -1.0(14) . .
C79 C78 C83 C82 -1.2(13) . .
N71 C78 C83 C82 177.3(8) . .
C81 C82 C83 C78 1.1(14) . .
Ni2 O73 C84 C79 42.6(8) . .
C78 C79 C84 O73 -59.6(10) . .
C80 C79 C84 O73 125.5(8) . .
O11A O11C N11A O11B 165.6(16) 3 .
O11A O11C N11A O11A -14.4(16) 3 .
O11C O11A N11A O11B -142(4) 3 .
N11A O11A N11A O11B -167.7(14) 3 .
O11C O11A N11A O11C 38(4) 3 .
N11A O11A N11A O11C 12.3(14) 3 .
O11C O11A N11A O11A 25(2) 3 3
N11A O11A N11A O11A 0.001(2) 3 3
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 0.276 -0.159 1.024 278 68 ' '
2 0.724 0.159 0.976 277 74 ' '
3 0.223 0.343 0.475 273 73 ' '
4 0.777 0.657 0.525 273 67 ' '
