#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:10:57 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 290903 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/81/7248160.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_7248160
loop_
_publ_author_name
'Gavrikov, Andrey V.'
'Ilyukhin, Andrey B.'
_publ_section_title
;
 Union is strength: π--π stacking interactions are capable of preventing
 solid-state racemization of tris-chelate complexes
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1677
_journal_page_last               1682
_journal_paper_doi               10.1039/D4CE00104D
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H24 N6 Ni, C12 H8 La N7 O15, 3(C2 H3 N)'
_chemical_formula_sum            'C54 H41 La N16 Ni O15'
_chemical_formula_weight         1351.65
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2023-09-09T13:45:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-09-15 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4224(4)
_cell_length_b                   20.0351(9)
_cell_length_c                   22.1111(10)
_cell_measurement_reflns_used    7810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.23
_cell_volume                     5503.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1508
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30715
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         2.104
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 3096 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         10215
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.96
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                8465
_reflns_number_total             10215
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00104d2.cif
_cod_data_source_block           NiLaPhen_3MeCN_100K
_cod_depositor_comments
'Adding full bibliography for 7248144--7248174.cif.'
_cod_database_code               7248160
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.87
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.62484(3) 0.55413(2) 0.52186(2) 0.01531(12) Uani 1 1 d . . . . .
Ni1 Ni 0.24579(7) 0.47809(5) 0.25417(4) 0.0146(2) Uani 1 1 d . . . . .
O1 O 0.5402(4) 0.5369(3) 0.4126(2) 0.0198(12) Uani 1 1 d . . . . .
O2 O 0.6877(4) 0.5939(3) 0.4114(2) 0.0189(12) Uani 1 1 d . . . . .
O3 O 0.6028(4) 0.5732(3) 0.3265(2) 0.0245(14) Uani 1 1 d . . . . .
O4 O 0.5291(4) 0.6620(3) 0.4823(2) 0.0215(12) Uani 1 1 d . . . . .
O5 O 0.6920(4) 0.6808(3) 0.5137(2) 0.0219(12) Uani 1 1 d . . . . .
O6 O 0.5949(4) 0.7631(3) 0.4789(2) 0.0271(12) Uani 1 1 d . . . . .
O7 O 0.5552(4) 0.6380(3) 0.6104(2) 0.0248(13) Uani 1 1 d . . . . .
O8 O 0.7147(4) 0.5964(3) 0.6226(2) 0.0217(13) Uani 1 1 d . . . . .
O9 O 0.6515(4) 0.6685(3) 0.6874(2) 0.0331(15) Uani 1 1 d . . . . .
O10 O 0.5484(4) 0.4966(3) 0.6237(2) 0.0218(13) Uani 1 1 d . . . . .
O11 O 0.6917(4) 0.4509(3) 0.5854(2) 0.0211(12) Uani 1 1 d . . . . .
O12 O 0.6138(5) 0.4054(3) 0.6638(2) 0.0324(14) Uani 1 1 d . . . . .
O13 O 0.4151(3) 0.5458(3) 0.5219(2) 0.0200(11) Uani 1 1 d . . . . .
O14 O 0.4904(4) 0.4500(3) 0.5076(2) 0.0216(12) Uani 1 1 d . . . . .
O15 O 0.3154(4) 0.4590(3) 0.5052(2) 0.0277(15) Uani 1 1 d . . . . .
N7 N 0.7268(4) 0.4560(3) 0.4556(2) 0.0162(14) Uani 1 1 d . . . . .
N8 N 0.8453(4) 0.5502(3) 0.5173(3) 0.0172(13) Uani 1 1 d . . . . .
N9 N 0.6097(4) 0.5688(3) 0.3818(3) 0.0181(14) Uani 1 1 d . . . . .
N10 N 0.6052(5) 0.7028(3) 0.4913(2) 0.0193(15) Uani 1 1 d . . . . .
N11 N 0.6403(5) 0.6355(3) 0.6412(3) 0.0216(15) Uani 1 1 d . . . . .
N12 N 0.6176(5) 0.4494(4) 0.6257(2) 0.0229(14) Uani 1 1 d . . . . .
N13 N 0.4047(4) 0.4844(4) 0.5114(3) 0.0200(15) Uani 1 1 d . . . . .
N1 N 0.2809(5) 0.3987(3) 0.3103(3) 0.0197(15) Uani 1 1 d . . . . .
N2 N 0.2275(4) 0.3984(3) 0.1939(3) 0.0170(14) Uani 1 1 d . . . . .
N3 N 0.4104(4) 0.4861(3) 0.2308(3) 0.0168(14) Uani 1 1 d . . . . .
N4 N 0.2382(5) 0.5528(4) 0.1884(2) 0.0185(13) Uani 1 1 d . . . . .
N5 N 0.0828(4) 0.4832(3) 0.2759(2) 0.0136(13) Uani 1 1 d . . . . .
N6 N 0.2509(4) 0.5509(4) 0.3216(2) 0.0165(12) Uani 1 1 d . . . . .
C1 C 0.3118(6) 0.3996(4) 0.3683(3) 0.0212(18) Uani 1 1 d . . . . .
H1A H 0.306803 0.440585 0.389721 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3507(7) 0.3444(5) 0.3986(4) 0.031(2) Uani 1 1 d . . . . .
H2A H 0.370502 0.347509 0.440024 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3602(7) 0.2853(5) 0.3684(4) 0.035(2) Uani 1 1 d . . . . .
H3A H 0.389305 0.24724 0.38814 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3263(7) 0.2810(4) 0.3070(4) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.3295(7) 0.2208(5) 0.2722(4) 0.034(2) Uani 1 1 d . . . . .
H5A H 0.355658 0.180945 0.290233 0.04 Uiso 1 1 calc R U . . .
C6 C 0.2958(7) 0.2198(5) 0.2139(4) 0.033(2) Uani 1 1 d . . . . .
H6A H 0.295677 0.178869 0.192296 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2603(6) 0.2795(4) 0.1845(3) 0.0227(17) Uani 1 1 d . . . . .
C8 C 0.2276(6) 0.2827(4) 0.1235(3) 0.0228(18) Uani 1 1 d . . . . .
H8A H 0.228075 0.243723 0.099068 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1953(6) 0.3420(4) 0.1000(3) 0.0215(18) Uani 1 1 d . . . . .
H9A H 0.171681 0.344599 0.059203 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1970(5) 0.3990(4) 0.1358(3) 0.0200(18) Uani 1 1 d . . . . .
H10A H 0.175458 0.440254 0.118365 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2578(6) 0.3394(4) 0.2173(3) 0.0193(17) Uani 1 1 d . . . . .
C12 C 0.2890(5) 0.3395(4) 0.2808(3) 0.0197(18) Uani 1 1 d . . . . .
C13 C 0.4928(6) 0.4494(5) 0.2508(4) 0.0248(17) Uani 1 1 d . . . . .
H13A H 0.480521 0.416785 0.281184 0.03 Uiso 1 1 calc R U . . .
C14 C 0.5966(6) 0.4580(5) 0.2281(4) 0.029(2) Uani 1 1 d . . . . .
H14A H 0.653803 0.430928 0.242616 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6161(6) 0.5048(5) 0.1854(3) 0.030(2) Uani 1 1 d . U . . .
H15A H 0.687035 0.51069 0.170327 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5311(6) 0.5451(5) 0.1632(3) 0.027(2) Uani 1 1 d . . . . .
C17 C 0.5439(7) 0.5946(5) 0.1190(4) 0.034(2) Uani 1 1 d . . . . .
H17A H 0.613584 0.603277 0.103101 0.04 Uiso 1 1 calc R U . . .
C18 C 0.4595(7) 0.6301(5) 0.0986(4) 0.035(2) Uani 1 1 d . . . . .
H18A H 0.470887 0.663474 0.06871 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3508(7) 0.6185(4) 0.1213(4) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.2599(8) 0.6526(5) 0.1019(4) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.266556 0.686726 0.0723 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1609(7) 0.6373(5) 0.1250(4) 0.033(2) Uani 1 1 d . . . . .
H21A H 0.098475 0.660558 0.111891 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1536(7) 0.5865(4) 0.1687(4) 0.028(2) Uani 1 1 d . . . . .
H22A H 0.084812 0.575858 0.184779 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3369(6) 0.5687(4) 0.1649(3) 0.0205(19) Uani 1 1 d . . . . .
C24 C 0.4276(6) 0.5322(4) 0.1874(3) 0.0217(18) Uani 1 1 d . . . . .
C25 C 0.0011(6) 0.4494(4) 0.2539(3) 0.0199(15) Uani 1 1 d . . . . .
H25A H 0.015753 0.414661 0.225919 0.024 Uiso 1 1 calc R U . . .
C26 C -0.1057(5) 0.4617(4) 0.2694(3) 0.0219(19) Uani 1 1 d . . . . .
H26A H -0.16187 0.435094 0.253027 0.026 Uiso 1 1 calc R U . . .
C27 C -0.1287(6) 0.5129(4) 0.3086(3) 0.0230(17) Uani 1 1 d . . . . .
H27A H -0.201418 0.523167 0.318064 0.028 Uiso 1 1 calc R U . . .
C28 C -0.0448(5) 0.5501(4) 0.3347(3) 0.0159(15) Uani 1 1 d . . . . .
C29 C -0.0600(6) 0.6037(4) 0.3771(3) 0.0220(18) Uani 1 1 d . . . . .
H29A H -0.130878 0.616572 0.388237 0.026 Uiso 1 1 calc R U . . .
C30 C 0.0255(6) 0.6360(4) 0.4014(3) 0.0213(18) Uani 1 1 d . . . . .
H30A H 0.013643 0.670207 0.430428 0.026 Uiso 1 1 calc R U . . .
C31 C 0.1327(6) 0.6197(4) 0.3842(3) 0.0194(16) Uani 1 1 d . . . . .
C32 C 0.2249(6) 0.6504(4) 0.4097(3) 0.0194(17) Uani 1 1 d . . . . .
H32A H 0.217343 0.684431 0.439352 0.023 Uiso 1 1 calc R U . . .
C33 C 0.3249(6) 0.6306(4) 0.3911(3) 0.0234(19) Uani 1 1 d . . . . .
H33A H 0.387518 0.65 0.408389 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3341(6) 0.5814(4) 0.3464(3) 0.0192(17) Uani 1 1 d . . . . .
H34A H 0.404213 0.569306 0.333157 0.023 Uiso 1 1 calc R U . . .
C35 C 0.1503(5) 0.5691(4) 0.3414(3) 0.0163(18) Uani 1 1 d . . . . .
C36 C 0.0609(6) 0.5333(4) 0.3163(3) 0.0168(17) Uani 1 1 d . . . . .
C37 C 0.6727(6) 0.4119(4) 0.4236(3) 0.0222(18) Uani 1 1 d . . . . .
H37A H 0.596735 0.416559 0.421457 0.027 Uiso 1 1 calc R U . . .
C38 C 0.7199(6) 0.3586(4) 0.3926(3) 0.0248(19) Uani 1 1 d . . . . .
H38A H 0.676522 0.327224 0.371461 0.03 Uiso 1 1 calc R U . . .
C39 C 0.8295(6) 0.3523(4) 0.3932(3) 0.0224(18) Uani 1 1 d . . . . .
H39A H 0.863604 0.317185 0.371592 0.027 Uiso 1 1 calc R U . . .
C40 C 0.8910(6) 0.3984(4) 0.4262(3) 0.0203(17) Uani 1 1 d . . . . .
C41 C 1.0069(6) 0.3954(4) 0.4281(3) 0.0208(17) Uani 1 1 d . . . . .
H41A H 1.043638 0.360919 0.407044 0.025 Uiso 1 1 calc R U . . .
C42 C 1.0639(6) 0.4413(5) 0.4595(3) 0.0222(18) Uani 1 1 d . . . . .
H42A H 1.140183 0.438542 0.460189 0.027 Uiso 1 1 calc R U . . .
C43 C 1.0119(6) 0.4935(4) 0.4914(3) 0.0179(17) Uani 1 1 d . . . . .
C44 C 1.0707(5) 0.5408(4) 0.5242(3) 0.0208(17) Uani 1 1 d . . . . .
H44A H 1.1466 0.536852 0.527824 0.025 Uiso 1 1 calc R U . . .
C45 C 1.0173(6) 0.5930(4) 0.5509(3) 0.0183(17) Uani 1 1 d . . . . .
H45A H 1.055643 0.626268 0.572656 0.022 Uiso 1 1 calc R U . . .
C46 C 0.9039(6) 0.5962(4) 0.5455(3) 0.0218(18) Uani 1 1 d . . . . .
H46A H 0.867656 0.63326 0.563031 0.026 Uiso 1 1 calc R U . . .
C47 C 0.8985(5) 0.4992(4) 0.4899(3) 0.0171(17) Uani 1 1 d . . . . .
C48 C 0.8376(5) 0.4503(4) 0.4573(3) 0.0162(15) Uani 1 1 d . . . . .
N14 N 0.4617(8) 0.2591(5) 0.5076(4) 0.056(3) Uani 1 1 d . . . . .
N15 N 0.4364(6) 0.7183(5) 0.8242(4) 0.045(2) Uani 1 1 d . . . . .
N16 N 0.3726(13) 0.7447(7) 0.2194(5) 0.131(6) Uani 1 1 d . U . . .
C49 C 0.5442(10) 0.2745(5) 0.5246(5) 0.049(3) Uani 1 1 d . . . . .
C50 C 0.6525(9) 0.2919(5) 0.5458(4) 0.053(3) Uani 1 1 d . . . . .
H50A H 0.661343 0.277242 0.587768 0.079 Uiso 1 1 calc R U . . .
H50B H 0.662366 0.340378 0.543436 0.079 Uiso 1 1 calc R U . . .
H50C H 0.706252 0.269765 0.52027 0.079 Uiso 1 1 calc R U . . .
C51 C 0.4725(7) 0.7492(5) 0.7857(4) 0.032(2) Uani 1 1 d . . . . .
C52 C 0.5196(10) 0.7880(5) 0.7377(4) 0.057(3) Uani 1 1 d . . . . .
H52A H 0.485133 0.831969 0.736227 0.086 Uiso 1 1 calc R U . . .
H52B H 0.508782 0.764981 0.699113 0.086 Uiso 1 1 calc R U . . .
H52C H 0.596833 0.793434 0.745227 0.086 Uiso 1 1 calc R U . . .
C53 C 0.3924(10) 0.7603(6) 0.2668(5) 0.064(3) Uani 1 1 d . . . . .
C54 C 0.4212(9) 0.7846(6) 0.3256(4) 0.054(3) Uani 1 1 d . . . . .
H54A H 0.489711 0.808744 0.323069 0.081 Uiso 1 1 calc R U . . .
H54B H 0.428764 0.746919 0.353527 0.081 Uiso 1 1 calc R U . . .
H54C H 0.364993 0.814784 0.340358 0.081 Uiso 1 1 calc R U . . .
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 0 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.006 '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
O13 La1 O4 66.40(16) . . ?
O13 La1 O8 116.35(16) . . ?
O4 La1 O8 102.13(17) . . ?
O13 La1 O11 105.32(16) . . ?
O4 La1 O11 165.89(15) . . ?
O8 La1 O11 70.60(17) . . ?
O13 La1 O1 66.23(15) . . ?
O4 La1 O1 67.86(16) . . ?
O8 La1 O1 168.29(17) . . ?
O11 La1 O1 120.50(16) . . ?
O13 La1 O5 111.81(16) . . ?
O4 La1 O5 48.42(14) . . ?
O8 La1 O5 67.66(17) . . ?
O11 La1 O5 133.00(16) . . ?
O1 La1 O5 100.66(15) . . ?
O13 La1 O2 108.02(15) . . ?
O4 La1 O2 65.35(16) . . ?
O8 La1 O2 123.45(16) . . ?
O11 La1 O2 128.76(15) . . ?
O1 La1 O2 47.67(15) . . ?
O5 La1 O2 64.34(16) . . ?
O13 La1 O14 47.98(16) . . ?
O4 La1 O14 108.58(15) . . ?
O8 La1 O14 127.74(16) . . ?
O11 La1 O14 69.50(16) . . ?
O1 La1 O14 63.07(15) . . ?
O5 La1 O14 156.94(15) . . ?
O2 La1 O14 107.69(14) . . ?
O13 La1 O10 67.78(16) . . ?
O4 La1 O10 118.12(16) . . ?
O8 La1 O10 65.22(16) . . ?
O11 La1 O10 48.07(15) . . ?
O1 La1 O10 124.29(15) . . ?
O5 La1 O10 124.74(16) . . ?
O2 La1 O10 170.69(16) . . ?
O14 La1 O10 63.19(15) . . ?
O13 La1 O7 73.89(16) . . ?
O4 La1 O7 65.57(17) . . ?
O8 La1 O7 47.70(15) . . ?
O11 La1 O7 101.63(16) . . ?
O1 La1 O7 127.48(16) . . ?
O5 La1 O7 64.03(16) . . ?
O2 La1 O7 124.31(17) . . ?
O14 La1 O7 111.45(15) . . ?
O10 La1 O7 63.39(18) . . ?
O13 La1 N8 174.26(17) . . ?
O4 La1 N8 117.72(17) . . ?
O8 La1 N8 67.48(16) . . ?
O11 La1 N8 71.47(16) . . ?
O1 La1 N8 110.96(15) . . ?
O5 La1 N8 73.37(17) . . ?
O2 La1 N8 71.60(16) . . ?
O14 La1 N8 126.41(18) . . ?
O10 La1 N8 111.69(16) . . ?
O7 La1 N8 111.22(17) . . ?
O13 La1 N7 114.34(17) . . ?
O4 La1 N7 128.26(17) . . ?
O8 La1 N7 118.95(17) . . ?
O11 La1 N7 65.09(15) . . ?
O1 La1 N7 66.82(16) . . ?
O5 La1 N7 119.79(16) . . ?
O2 La1 N7 66.12(17) . . ?
O14 La1 N7 70.75(16) . . ?
O10 La1 N7 107.44(17) . . ?
O7 La1 N7 165.41(16) . . ?
N8 La1 N7 60.10(18) . . ?
N1 Ni1 N5 96.0(2) . . ?
N1 Ni1 N6 95.9(2) . . ?
N5 Ni1 N6 80.2(2) . . ?
N1 Ni1 N4 168.6(2) . . ?
N5 Ni1 N4 94.7(2) . . ?
N6 Ni1 N4 89.9(2) . . ?
N1 Ni1 N2 79.5(2) . . ?
N5 Ni1 N2 94.6(2) . . ?
N6 Ni1 N2 172.7(2) . . ?
N4 Ni1 N2 95.6(2) . . ?
N1 Ni1 N3 90.1(2) . . ?
N5 Ni1 N3 172.8(3) . . ?
N6 Ni1 N3 95.3(2) . . ?
N4 Ni1 N3 79.6(2) . . ?
N2 Ni1 N3 90.4(2) . . ?
N9 O1 La1 98.8(4) . . ?
N9 O2 La1 97.4(4) . . ?
N10 O4 La1 98.2(4) . . ?
N10 O5 La1 95.2(4) . . ?
N11 O7 La1 95.6(4) . . ?
N11 O8 La1 99.3(4) . . ?
N12 O10 La1 96.2(4) . . ?
N12 O11 La1 99.3(4) . . ?
N13 O13 La1 99.5(4) . . ?
N13 O14 La1 95.3(4) . . ?
C37 N7 C48 117.9(7) . . ?
C37 N7 La1 122.0(5) . . ?
C48 N7 La1 120.0(5) . . ?
C46 N8 C47 117.6(6) . . ?
C46 N8 La1 120.6(5) . . ?
C47 N8 La1 121.7(5) . . ?
O3 N9 O1 121.5(6) . . ?
O3 N9 O2 122.4(6) . . ?
O1 N9 O2 116.1(5) . . ?
O6 N10 O4 121.1(6) . . ?
O6 N10 O5 120.7(6) . . ?
O4 N10 O5 118.2(6) . . ?
O6 N10 La1 178.7(5) . . ?
O4 N10 La1 57.7(3) . . ?
O5 N10 La1 60.5(4) . . ?
O9 N11 O7 121.7(6) . . ?
O9 N11 O8 121.0(6) . . ?
O7 N11 O8 117.2(6) . . ?
O12 N12 O10 122.2(6) . . ?
O12 N12 O11 121.6(7) . . ?
O10 N12 O11 116.2(6) . . ?
O15 N13 O13 121.3(6) . . ?
O15 N13 O14 121.6(7) . . ?
O13 N13 O14 117.1(5) . . ?
C1 N1 C12 116.9(7) . . ?
C1 N1 Ni1 128.7(6) . . ?
C12 N1 Ni1 113.5(5) . . ?
C10 N2 C11 117.2(7) . . ?
C10 N2 Ni1 129.4(5) . . ?
C11 N2 Ni1 113.2(5) . . ?
C13 N3 C24 119.4(6) . . ?
C13 N3 Ni1 128.3(5) . . ?
C24 N3 Ni1 112.3(5) . . ?
C22 N4 C23 117.8(7) . . ?
C22 N4 Ni1 129.1(5) . . ?
C23 N4 Ni1 113.0(5) . . ?
C25 N5 C36 117.7(6) . . ?
C25 N5 Ni1 129.8(5) . . ?
C36 N5 Ni1 112.3(5) . . ?
C34 N6 C35 117.2(6) . . ?
C34 N6 Ni1 130.1(5) . . ?
C35 N6 Ni1 112.7(5) . . ?
N1 C1 C2 123.7(8) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.6(8) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C12 C4 C3 116.5(8) . . ?
C12 C4 C5 119.8(7) . . ?
C3 C4 C5 123.7(8) . . ?
C6 C5 C4 121.0(8) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C5 C6 C7 121.0(9) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C11 C7 C8 116.7(7) . . ?
C11 C7 C6 119.1(7) . . ?
C8 C7 C6 124.2(8) . . ?
C9 C8 C7 119.4(8) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 119.8(7) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
N2 C10 C9 122.9(8) . . ?
N2 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
N2 C11 C7 124.0(7) . . ?
N2 C11 C12 116.4(7) . . ?
C7 C11 C12 119.6(7) . . ?
N1 C12 C4 124.2(7) . . ?
N1 C12 C11 116.4(7) . . ?
C4 C12 C11 119.4(7) . . ?
N3 C13 C14 121.5(8) . . ?
N3 C13 H13A 119.3 . . ?
C14 C13 H13A 119.3 . . ?
C15 C14 C13 120.2(8) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C24 119.8(8) . . ?
C17 C16 C15 124.1(7) . . ?
C24 C16 C15 116.1(8) . . ?
C18 C17 C16 121.3(8) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 121.4(8) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C20 C19 C23 117.7(7) . . ?
C20 C19 C18 124.6(8) . . ?
C23 C19 C18 117.7(8) . . ?
C21 C20 C19 120.4(8) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 118.5(8) . . ?
C20 C21 H21A 120.8 . . ?
C22 C21 H21A 120.8 . . ?
N4 C22 C21 123.0(8) . . ?
N4 C22 H22A 118.5 . . ?
C21 C22 H22A 118.5 . . ?
N4 C23 C19 122.6(7) . . ?
N4 C23 C24 116.8(7) . . ?
C19 C23 C24 120.6(7) . . ?
N3 C24 C16 122.6(7) . . ?
N3 C24 C23 118.3(6) . . ?
C16 C24 C23 119.1(7) . . ?
N5 C25 C26 123.7(7) . . ?
N5 C25 H25A 118.2 . . ?
C26 C25 H25A 118.2 . . ?
C27 C26 C25 119.0(7) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C26 C27 C28 120.1(7) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C27 C28 C36 116.3(7) . . ?
C27 C28 C29 124.6(6) . . ?
C36 C28 C29 119.1(7) . . ?
C30 C29 C28 120.8(7) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 121.2(8) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C35 C31 C32 117.1(7) . . ?
C35 C31 C30 119.4(7) . . ?
C32 C31 C30 123.4(7) . . ?
C33 C32 C31 119.2(7) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 119.4(7) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
N6 C34 C33 123.7(7) . . ?
N6 C34 H34A 118.2 . . ?
C33 C34 H34A 118.2 . . ?
N6 C35 C31 123.2(7) . . ?
N6 C35 C36 116.6(7) . . ?
C31 C35 C36 120.1(6) . . ?
N5 C36 C28 123.1(7) . . ?
N5 C36 C35 117.7(6) . . ?
C28 C36 C35 119.2(7) . . ?
N7 C37 C38 124.3(7) . . ?
N7 C37 H37A 117.9 . . ?
C38 C37 H37A 117.9 . . ?
C39 C38 C37 118.8(8) . . ?
C39 C38 H38A 120.6 . . ?
C37 C38 H38A 120.6 . . ?
C38 C39 C40 119.1(8) . . ?
C38 C39 H39A 120.4 . . ?
C40 C39 H39A 120.4 . . ?
C39 C40 C48 118.9(7) . . ?
C39 C40 C41 122.1(7) . . ?
C48 C40 C41 119.0(7) . . ?
C42 C41 C40 120.6(7) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 121.3(7) . . ?
C41 C42 H42A 119.4 . . ?
C43 C42 H42A 119.4 . . ?
C44 C43 C47 118.4(7) . . ?
C44 C43 C42 121.3(7) . . ?
C47 C43 C42 120.2(7) . . ?
C45 C44 C43 119.2(7) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C44 C45 C46 118.7(7) . . ?
C44 C45 H45A 120.7 . . ?
C46 C45 H45A 120.7 . . ?
N8 C46 C45 123.5(7) . . ?
N8 C46 H46A 118.2 . . ?
C45 C46 H46A 118.2 . . ?
N8 C47 C43 122.5(7) . . ?
N8 C47 C48 118.7(6) . . ?
C43 C47 C48 118.8(7) . . ?
N7 C48 C40 120.9(7) . . ?
N7 C48 C47 119.0(7) . . ?
C40 C48 C47 120.1(6) . . ?
N14 C49 C50 177.8(11) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N15 C51 C52 179.2(11) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N16 C53 C54 175.7(17) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
La1 O13 2.610(4) . ?
La1 O4 2.617(5) . ?
La1 O8 2.632(5) . ?
La1 O11 2.635(6) . ?
La1 O1 2.657(5) . ?
La1 O5 2.678(5) . ?
La1 O2 2.685(5) . ?
La1 O14 2.690(6) . ?
La1 O10 2.701(5) . ?
La1 O7 2.722(5) . ?
La1 N8 2.741(5) . ?
La1 N7 2.760(6) . ?
Ni1 N1 2.065(7) . ?
Ni1 N5 2.083(5) . ?
Ni1 N6 2.087(6) . ?
Ni1 N4 2.089(7) . ?
Ni1 N2 2.093(6) . ?
Ni1 N3 2.115(5) . ?
O1 N9 1.271(7) . ?
O2 N9 1.273(7) . ?
O3 N9 1.230(7) . ?
O4 N10 1.265(7) . ?
O5 N10 1.266(7) . ?
O6 N10 1.245(8) . ?
O7 N11 1.258(8) . ?
O8 N11 1.280(8) . ?
O9 N11 1.224(8) . ?
O10 N12 1.278(9) . ?
O11 N12 1.283(7) . ?
O12 N12 1.219(8) . ?
O13 N13 1.257(9) . ?
O14 N13 1.270(8) . ?
O15 N13 1.228(7) . ?
N7 C37 1.316(10) . ?
N7 C48 1.382(8) . ?
N8 C46 1.331(10) . ?
N8 C47 1.358(9) . ?
N1 C1 1.338(9) . ?
N1 C12 1.357(10) . ?
N2 C10 1.338(9) . ?
N2 C11 1.344(10) . ?
N3 C13 1.336(10) . ?
N3 C24 1.348(10) . ?
N4 C22 1.322(10) . ?
N4 C23 1.370(9) . ?
N5 C25 1.313(9) . ?
N5 C36 1.371(9) . ?
N6 C34 1.320(9) . ?
N6 C35 1.373(9) . ?
C1 C2 1.381(11) . ?
C1 H1A 0.95 . ?
C2 C3 1.366(12) . ?
C2 H2A 0.95 . ?
C3 C4 1.423(11) . ?
C3 H3A 0.95 . ?
C4 C12 1.387(12) . ?
C4 C5 1.431(12) . ?
C5 C6 1.355(11) . ?
C5 H5A 0.95 . ?
C6 C7 1.431(12) . ?
C6 H6A 0.95 . ?
C7 C11 1.403(11) . ?
C7 C8 1.410(10) . ?
C8 C9 1.358(11) . ?
C8 H8A 0.95 . ?
C9 C10 1.390(11) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.456(10) . ?
C13 C14 1.394(10) . ?
C13 H13A 0.95 . ?
C14 C15 1.351(12) . ?
C14 H14A 0.95 . ?
C15 C16 1.418(12) . ?
C15 H15A 0.95 . ?
C16 C17 1.401(13) . ?
C16 C24 1.418(10) . ?
C17 C18 1.345(13) . ?
C17 H17A 0.95 . ?
C18 C19 1.460(12) . ?
C18 H18A 0.95 . ?
C19 C20 1.387(13) . ?
C19 C23 1.397(11) . ?
C20 C21 1.366(12) . ?
C20 H20A 0.95 . ?
C21 C22 1.407(12) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.433(11) . ?
C25 C26 1.392(10) . ?
C25 H25A 0.95 . ?
C26 C27 1.372(11) . ?
C26 H26A 0.95 . ?
C27 C28 1.406(11) . ?
C27 H27A 0.95 . ?
C28 C36 1.416(10) . ?
C28 C29 1.437(11) . ?
C29 C30 1.355(11) . ?
C29 H29A 0.95 . ?
C30 C31 1.423(10) . ?
C30 H30A 0.95 . ?
C31 C35 1.404(10) . ?
C31 C32 1.417(11) . ?
C32 C33 1.367(10) . ?
C32 H32A 0.95 . ?
C33 C34 1.401(11) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.433(10) . ?
C37 C38 1.398(11) . ?
C37 H37A 0.95 . ?
C38 C39 1.368(11) . ?
C38 H38A 0.95 . ?
C39 C40 1.402(11) . ?
C39 H39A 0.95 . ?
C40 C48 1.413(11) . ?
C40 C41 1.442(10) . ?
C41 C42 1.352(11) . ?
C41 H41A 0.95 . ?
C42 C43 1.416(11) . ?
C42 H42A 0.95 . ?
C43 C44 1.398(10) . ?
C43 C47 1.414(10) . ?
C44 C45 1.373(11) . ?
C44 H44A 0.95 . ?
C45 C46 1.415(10) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?
C47 C48 1.433(11) . ?
N14 C49 1.134(13) . ?
N15 C51 1.144(11) . ?
N16 C53 1.122(13) . ?
C49 C50 1.467(15) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 C52 1.439(13) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.434(13) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
