#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:10:57 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/81/7248169.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_7248169
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 Co N6, C12 H8 La N7 O15, 3(C2 H3 N)'
_chemical_formula_sum            'C54 H41 Co La N16 O15'
_chemical_formula_weight         1351.87
_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      2.4.3
_audit_creation_date             2022-03-10T11:14:11-00:00
_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                   12.5614(18)
_cell_length_b                   20.372(3)
_cell_length_c                   22.451(3)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.2
_cell_volume                     5745.2(14)
_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      350(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.0974
_diffrn_reflns_av_unetI/netI     0.09
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45248
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         2.071
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5958
_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            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.596
_refine_diff_density_min         -1.41
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         11750
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1200P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.272
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                8515
_reflns_number_total             11750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00104d2.cif
_cod_data_source_block           CoLaPhen_3MeCN_350K
_cod_depositor_comments
'Adding full bibliography for 7248144--7248174.cif.'
_cod_original_cell_volume        5745.1(13)
_cod_database_code               7248169
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.809
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 0.62178(8) 0.55566(5) 0.51995(5) 0.0467(3) Uani 1 1 d . . . . .
Co1 Co 0.2482(2) 0.47880(12) 0.25345(12) 0.0482(6) Uani 1 1 d . . . . .
O1 O 0.5423(10) 0.5421(6) 0.4116(6) 0.055(3) Uani 1 1 d . . . . .
O2 O 0.6897(11) 0.5951(9) 0.4120(7) 0.069(4) Uani 1 1 d . . . . .
O3 O 0.6053(16) 0.5795(9) 0.3277(7) 0.089(6) Uani 1 1 d . . . . .
O4 O 0.5284(12) 0.6636(7) 0.4811(9) 0.074(4) Uani 1 1 d . . . . .
O5 O 0.6781(19) 0.6796(7) 0.5144(7) 0.083(5) Uani 1 1 d . . . . .
O6 O 0.5948(18) 0.7636(9) 0.4843(11) 0.115(7) Uani 1 1 d . U . . .
O7 O 0.5488(13) 0.6343(8) 0.6077(8) 0.075(4) Uani 1 1 d . . . . .
O8 O 0.7065(13) 0.5960(9) 0.6220(8) 0.076(5) Uani 1 1 d . . . . .
O9 O 0.645(3) 0.6631(13) 0.6856(10) 0.143(10) Uani 1 1 d . . . . .
O10 O 0.5447(13) 0.4979(8) 0.6190(8) 0.070(4) Uani 1 1 d . . . . .
O11 O 0.6888(13) 0.4531(8) 0.5819(7) 0.069(4) Uani 1 1 d . . . . .
O12 O 0.610(2) 0.4054(12) 0.6572(10) 0.121(8) Uani 1 1 d . . . . .
O13 O 0.4137(10) 0.5481(8) 0.5213(7) 0.064(3) Uani 1 1 d . . . . .
O14 O 0.4846(11) 0.4550(8) 0.5020(7) 0.070(4) Uani 1 1 d . . . . .
O15 O 0.3135(11) 0.4668(9) 0.5012(10) 0.096(6) Uani 1 1 d . . . . .
N7 N 0.7233(13) 0.4610(7) 0.4546(8) 0.052(4) Uani 1 1 d . . . . .
N8 N 0.8395(10) 0.5521(8) 0.5169(7) 0.052(3) Uani 1 1 d . . . . .
N9 N 0.6131(16) 0.5726(9) 0.3813(8) 0.066(5) Uani 1 1 d . . . . .
N10 N 0.6062(14) 0.6984(10) 0.4957(9) 0.064(5) Uani 1 1 d . U . . .
N11 N 0.6360(18) 0.6351(10) 0.6375(9) 0.073(5) Uani 1 1 d . . . . .
N12 N 0.614(2) 0.4523(11) 0.6219(8) 0.077(6) Uani 1 1 d . . . . .
N13 N 0.4011(13) 0.4894(10) 0.5078(7) 0.062(4) Uani 1 1 d . . . . .
N1 N 0.2796(15) 0.3983(8) 0.3091(7) 0.057(4) Uani 1 1 d . . . . .
N2 N 0.2306(13) 0.3976(8) 0.1927(8) 0.055(4) Uani 1 1 d . . . . .
N3 N 0.4139(12) 0.4858(9) 0.2295(8) 0.058(4) Uani 1 1 d . . . . .
N4 N 0.2467(15) 0.5513(10) 0.1843(7) 0.064(4) Uani 1 1 d . . . . .
N5 N 0.0827(11) 0.4866(7) 0.2753(7) 0.044(3) Uani 1 1 d . . . . .
N6 N 0.2483(11) 0.5517(9) 0.3226(7) 0.053(3) Uani 1 1 d . . . . .
C1 C 0.3116(19) 0.4011(14) 0.3676(10) 0.071(6) Uani 1 1 d . . . . .
H1A H 0.310039 0.440875 0.387913 0.085 Uiso 1 1 calc R U . . .
C2 C 0.346(3) 0.3443(14) 0.3965(12) 0.094(10) Uani 1 1 d . . . . .
H2A H 0.366008 0.345595 0.436468 0.113 Uiso 1 1 calc R U . . .
C3 C 0.351(3) 0.2861(16) 0.3650(13) 0.106(11) Uani 1 1 d . . . . .
H3A H 0.376435 0.248623 0.384084 0.127 Uiso 1 1 calc R U . . .
C4 C 0.321(2) 0.2818(12) 0.3081(13) 0.080(7) Uani 1 1 d . . . . .
C5 C 0.321(3) 0.2227(11) 0.2723(15) 0.103(11) Uani 1 1 d . . . . .
H5A H 0.338018 0.183296 0.290906 0.123 Uiso 1 1 calc R U . . .
C6 C 0.296(3) 0.2210(13) 0.2120(17) 0.113(12) Uani 1 1 d . . . . .
H6A H 0.302286 0.182669 0.189763 0.136 Uiso 1 1 calc R U . . .
C7 C 0.262(2) 0.2800(11) 0.1862(10) 0.067(6) Uani 1 1 d . . . . .
C8 C 0.231(2) 0.2851(12) 0.1240(11) 0.077(7) Uani 1 1 d . . . . .
H8A H 0.232599 0.247719 0.100199 0.092 Uiso 1 1 calc R U . . .
C9 C 0.201(2) 0.3424(14) 0.1003(10) 0.079(7) Uani 1 1 d . . . . .
H9A H 0.179552 0.344276 0.060704 0.095 Uiso 1 1 calc R U . . .
C10 C 0.2028(19) 0.3986(12) 0.1341(10) 0.068(6) Uani 1 1 d . . . . .
H10A H 0.18426 0.438337 0.116513 0.081 Uiso 1 1 calc R U . . .
C11 C 0.2631(19) 0.3401(10) 0.2194(12) 0.068(6) Uani 1 1 d . . . . .
C12 C 0.2901(17) 0.3405(10) 0.2771(9) 0.057(5) Uani 1 1 d . . . . .
C13 C 0.4977(18) 0.4528(14) 0.2499(16) 0.094(9) Uani 1 1 d . . . . .
H13A H 0.485921 0.422767 0.280337 0.112 Uiso 1 1 calc R U . . .
C14 C 0.6003(17) 0.4596(17) 0.2294(15) 0.098(10) Uani 1 1 d . . . . .
H14A H 0.653723 0.432449 0.244104 0.118 Uiso 1 1 calc R U . . .
C15 C 0.623(3) 0.5036(15) 0.1897(15) 0.095(9) Uani 1 1 d . . . . .
H15A H 0.692209 0.509984 0.17664 0.114 Uiso 1 1 calc R U . . .
C16 C 0.5344(18) 0.5432(12) 0.1662(11) 0.072(7) Uani 1 1 d . . . . .
C17 C 0.549(3) 0.5941(16) 0.1203(16) 0.101(11) Uani 1 1 d . . . . .
H17A H 0.616944 0.603771 0.106043 0.121 Uiso 1 1 calc R U . . .
C18 C 0.465(3) 0.6258(15) 0.0995(12) 0.088(9) Uani 1 1 d . . . . .
H18A H 0.475142 0.656752 0.069538 0.106 Uiso 1 1 calc R U . . .
C19 C 0.363(3) 0.6146(13) 0.1210(11) 0.096(9) Uani 1 1 d . U . . .
C20 C 0.270(3) 0.6483(15) 0.0961(13) 0.098(8) Uani 1 1 d . U . . .
H20A H 0.275445 0.678233 0.065036 0.117 Uiso 1 1 calc R U . . .
C21 C 0.171(3) 0.6314(13) 0.1236(12) 0.086(7) Uani 1 1 d . U . . .
H21A H 0.110065 0.654359 0.11238 0.103 Uiso 1 1 calc R U . . .
C22 C 0.1617(19) 0.5841(12) 0.1644(10) 0.067(6) Uani 1 1 d . . . . .
H22A H 0.094733 0.573706 0.179272 0.08 Uiso 1 1 calc R U . . .
C23 C 0.3409(19) 0.5695(10) 0.1644(9) 0.060(6) Uani 1 1 d . . . . .
C24 C 0.4343(16) 0.5337(10) 0.1881(9) 0.056(5) Uani 1 1 d . . . . .
C25 C 0.0040(16) 0.4509(11) 0.2531(10) 0.059(5) Uani 1 1 d . . . . .
H25A H 0.018693 0.416021 0.227627 0.07 Uiso 1 1 calc R U . . .
C26 C -0.1000(18) 0.4657(11) 0.2681(10) 0.067(6) Uani 1 1 d . . . . .
H26A H -0.155229 0.440992 0.252012 0.08 Uiso 1 1 calc R U . . .
C27 C -0.123(2) 0.5159(13) 0.3061(11) 0.077(6) Uani 1 1 d . . . . .
H27A H -0.193063 0.52554 0.315318 0.092 Uiso 1 1 calc R U . . .
C28 C -0.0433(14) 0.5517(11) 0.3305(9) 0.053(4) Uani 1 1 d . . . . .
C29 C -0.0570(19) 0.6047(12) 0.3734(9) 0.066(6) Uani 1 1 d . . . . .
H29A H -0.12556 0.616521 0.384753 0.079 Uiso 1 1 calc R U . . .
C30 C 0.0278(18) 0.6380(11) 0.3977(10) 0.062(5) Uani 1 1 d . . . . .
H30A H 0.016719 0.672259 0.424372 0.074 Uiso 1 1 calc R U . . .
C31 C 0.1310(19) 0.6195(10) 0.3816(9) 0.059(5) Uani 1 1 d . . . . .
C32 C 0.221(2) 0.6504(14) 0.4071(12) 0.084(8) Uani 1 1 d . . . . .
H32A H 0.213193 0.684466 0.434328 0.101 Uiso 1 1 calc R U . . .
C33 C 0.3203(18) 0.6283(14) 0.3904(12) 0.079(7) Uani 1 1 d . . . . .
H33A H 0.380879 0.646211 0.40788 0.094 Uiso 1 1 calc R U . . .
C34 C 0.3301(17) 0.5798(10) 0.3479(10) 0.062(6) Uani 1 1 d . . . . .
H34A H 0.3981 0.566535 0.336755 0.075 Uiso 1 1 calc R U . . .
C35 C 0.1519(16) 0.5702(10) 0.3419(9) 0.056(5) Uani 1 1 d . . . . .
C36 C 0.0601(17) 0.5350(9) 0.3145(9) 0.054(5) Uani 1 1 d . . . . .
C37 C 0.6689(19) 0.4153(11) 0.4234(11) 0.070(6) Uani 1 1 d . . . . .
H37A H 0.595045 0.418263 0.422004 0.084 Uiso 1 1 calc R U . . .
C38 C 0.7181(18) 0.3640(13) 0.3934(12) 0.078(7) Uani 1 1 d . . . . .
H38A H 0.677342 0.333248 0.372966 0.093 Uiso 1 1 calc R U . . .
C39 C 0.827(2) 0.3587(12) 0.3938(13) 0.080(7) Uani 1 1 d . . . . .
H39A H 0.860761 0.32588 0.372169 0.096 Uiso 1 1 calc R U . . .
C40 C 0.8852(19) 0.4027(10) 0.4268(9) 0.058(5) Uani 1 1 d . . . . .
C41 C 1.005(2) 0.3984(17) 0.4280(14) 0.095(9) Uani 1 1 d . . . . .
H41A H 1.041612 0.366035 0.407024 0.114 Uiso 1 1 calc R U . . .
C42 C 1.0569(19) 0.4437(15) 0.4609(11) 0.080(7) Uani 1 1 d . . . . .
H42A H 1.130722 0.441005 0.4633 0.096 Uiso 1 1 calc R U . . .
C43 C 1.0053(15) 0.4952(10) 0.4921(9) 0.057(5) Uani 1 1 d . . . . .
C44 C 1.0642(14) 0.5434(11) 0.5231(11) 0.066(6) Uani 1 1 d . . . . .
H44A H 1.138 0.541149 0.525991 0.08 Uiso 1 1 calc R U . . .
C45 C 1.0070(18) 0.5941(11) 0.5489(11) 0.067(6) Uani 1 1 d . . . . .
H45A H 1.042544 0.627065 0.569463 0.081 Uiso 1 1 calc R U . . .
C46 C 0.8996(15) 0.5958(11) 0.5444(9) 0.057(5) Uani 1 1 d . . . . .
H46A H 0.865016 0.631001 0.562346 0.068 Uiso 1 1 calc R U . . .
C47 C 0.8955(15) 0.5022(10) 0.4889(9) 0.056(5) Uani 1 1 d . . . . .
C48 C 0.8326(15) 0.4541(10) 0.4563(9) 0.053(5) Uani 1 1 d . . . . .
N14 N 0.462(4) 0.2589(16) 0.5062(16) 0.161(19) Uani 1 1 d . . . . .
N15 N 0.444(3) 0.720(2) 0.8246(17) 0.165(17) Uani 1 1 d . . . . .
N16 N 0.365(8) 0.739(5) 0.227(3) 0.43(8) Uani 1 1 d . . . . .
C49 C 0.541(5) 0.275(2) 0.5255(17) 0.126(16) Uani 1 1 d . . . . .
C50 C 0.636(4) 0.2959(16) 0.5463(16) 0.132(16) Uani 1 1 d . . . . .
H50A H 0.64973 0.276313 0.58449 0.198 Uiso 1 1 calc R U . . .
H50B H 0.634908 0.342772 0.550278 0.198 Uiso 1 1 calc R U . . .
H50C H 0.69147 0.283463 0.519004 0.198 Uiso 1 1 calc R U . . .
C51 C 0.481(3) 0.7482(15) 0.7884(16) 0.104(10) Uani 1 1 d . . . . .
C52 C 0.519(5) 0.790(3) 0.739(2) 0.20(3) Uani 1 1 d . . . . .
H52A H 0.503117 0.834816 0.74702 0.295 Uiso 1 1 calc R U . . .
H52B H 0.484798 0.776616 0.702503 0.295 Uiso 1 1 calc R U . . .
H52C H 0.594869 0.784471 0.734631 0.295 Uiso 1 1 calc R U . . .
C53 C 0.392(4) 0.762(4) 0.262(3) 0.23(4) Uani 1 1 d . . . . .
C54 C 0.413(5) 0.785(2) 0.319(3) 0.21(3) Uani 1 1 d . . . . .
H54A H 0.384479 0.827935 0.323522 0.311 Uiso 1 1 calc R U . . .
H54B H 0.489073 0.786002 0.325344 0.311 Uiso 1 1 calc R U . . .
H54C H 0.381606 0.755893 0.348017 0.311 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'
Co Co 0.3494 0.9721 '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 O5 109.0(6) . . ?
O13 La1 O4 67.0(5) . . ?
O5 La1 O4 45.8(5) . . ?
O13 La1 O1 68.2(4) . . ?
O5 La1 O1 99.2(4) . . ?
O4 La1 O1 67.4(5) . . ?
O13 La1 O11 105.3(5) . . ?
O5 La1 O11 134.3(5) . . ?
O4 La1 O11 166.4(5) . . ?
O1 La1 O11 121.4(4) . . ?
O13 La1 O8 114.1(5) . . ?
O5 La1 O8 68.6(5) . . ?
O4 La1 O8 101.8(6) . . ?
O1 La1 O8 167.7(5) . . ?
O11 La1 O8 70.4(5) . . ?
O13 La1 O2 110.2(5) . . ?
O5 La1 O2 65.5(5) . . ?
O4 La1 O2 66.1(5) . . ?
O1 La1 O2 47.4(4) . . ?
O11 La1 O2 127.4(5) . . ?
O8 La1 O2 123.9(5) . . ?
O13 La1 O10 66.8(5) . . ?
O5 La1 O10 123.7(5) . . ?
O4 La1 O10 118.4(5) . . ?
O1 La1 O10 125.3(4) . . ?
O11 La1 O10 48.4(5) . . ?
O8 La1 O10 64.4(5) . . ?
O2 La1 O10 170.7(5) . . ?
O13 La1 O7 71.8(5) . . ?
O5 La1 O7 63.6(6) . . ?
O4 La1 O7 66.2(5) . . ?
O1 La1 O7 127.3(5) . . ?
O11 La1 O7 101.2(5) . . ?
O8 La1 O7 47.4(5) . . ?
O2 La1 O7 126.0(5) . . ?
O10 La1 O7 62.3(5) . . ?
O13 La1 O14 47.3(5) . . ?
O5 La1 O14 153.2(6) . . ?
O4 La1 O14 107.4(5) . . ?
O1 La1 O14 62.9(4) . . ?
O11 La1 O14 71.5(5) . . ?
O8 La1 O14 128.1(5) . . ?
O2 La1 O14 107.1(5) . . ?
O10 La1 O14 64.1(5) . . ?
O7 La1 O14 110.0(5) . . ?
O13 La1 N8 175.0(5) . . ?
O5 La1 N8 75.8(6) . . ?
O4 La1 N8 117.2(5) . . ?
O1 La1 N8 110.6(4) . . ?
O11 La1 N8 71.0(5) . . ?
O8 La1 N8 68.3(5) . . ?
O2 La1 N8 70.6(5) . . ?
O10 La1 N8 111.6(5) . . ?
O7 La1 N8 111.9(5) . . ?
O14 La1 N8 127.7(5) . . ?
O13 La1 N7 115.4(5) . . ?
O5 La1 N7 121.8(6) . . ?
O4 La1 N7 128.1(5) . . ?
O1 La1 N7 67.0(4) . . ?
O11 La1 N7 65.0(5) . . ?
O8 La1 N7 119.6(5) . . ?
O2 La1 N7 65.2(5) . . ?
O10 La1 N7 107.6(5) . . ?
O7 La1 N7 165.2(5) . . ?
O14 La1 N7 71.5(5) . . ?
N8 La1 N7 60.2(5) . . ?
N1 Co1 N5 96.0(7) . . ?
N1 Co1 N4 166.2(8) . . ?
N5 Co1 N4 96.1(7) . . ?
N1 Co1 N6 96.3(6) . . ?
N5 Co1 N6 77.5(5) . . ?
N4 Co1 N6 92.6(7) . . ?
N1 Co1 N3 91.1(7) . . ?
N5 Co1 N3 171.8(7) . . ?
N4 Co1 N3 77.4(7) . . ?
N6 Co1 N3 97.7(6) . . ?
N1 Co1 N2 78.2(6) . . ?
N5 Co1 N2 95.9(6) . . ?
N4 Co1 N2 94.0(7) . . ?
N6 Co1 N2 171.1(6) . . ?
N3 Co1 N2 89.5(7) . . ?
N9 O1 La1 100.0(11) . . ?
N9 O2 La1 98.1(11) . . ?
N10 O4 La1 92.2(13) . . ?
N10 O5 La1 97.8(17) . . ?
N11 O7 La1 95.7(12) . . ?
N11 O8 La1 98.9(13) . . ?
N12 O10 La1 96.5(13) . . ?
N12 O11 La1 98.3(13) . . ?
N13 O13 La1 100.4(11) . . ?
N13 O14 La1 95.3(12) . . ?
C37 N7 C48 116.6(18) . . ?
C37 N7 La1 121.8(14) . . ?
C48 N7 La1 121.3(12) . . ?
C46 N8 C47 114.6(15) . . ?
C46 N8 La1 122.8(12) . . ?
C47 N8 La1 122.5(11) . . ?
O3 N9 O2 124(2) . . ?
O3 N9 O1 122(2) . . ?
O2 N9 O1 114.5(17) . . ?
O5 N10 O4 124(2) . . ?
O5 N10 O6 121(2) . . ?
O4 N10 O6 115(2) . . ?
O5 N10 La1 61.3(14) . . ?
O4 N10 La1 62.8(11) . . ?
O6 N10 La1 177.7(15) . . ?
O9 N11 O8 118(2) . . ?
O9 N11 O7 123(2) . . ?
O8 N11 O7 117.0(17) . . ?
O12 N12 O10 124(3) . . ?
O12 N12 O11 119(3) . . ?
O10 N12 O11 116.7(18) . . ?
O15 N13 O13 121.0(19) . . ?
O15 N13 O14 122(2) . . ?
O13 N13 O14 116.9(16) . . ?
C1 N1 C12 120.2(19) . . ?
C1 N1 Co1 126.2(15) . . ?
C12 N1 Co1 111.9(13) . . ?
C10 N2 C11 120.6(19) . . ?
C10 N2 Co1 128.7(14) . . ?
C11 N2 Co1 110.3(14) . . ?
C13 N3 C24 116(2) . . ?
C13 N3 Co1 130.1(18) . . ?
C24 N3 Co1 113.4(13) . . ?
C23 N4 C22 118(2) . . ?
C23 N4 Co1 115.6(15) . . ?
C22 N4 Co1 126.4(16) . . ?
C25 N5 C36 119.3(17) . . ?
C25 N5 Co1 126.7(13) . . ?
C36 N5 Co1 114.0(13) . . ?
C34 N6 C35 116.5(19) . . ?
C34 N6 Co1 128.1(14) . . ?
C35 N6 Co1 115.3(13) . . ?
N1 C1 C2 120(2) . . ?
N1 C1 H1A 120 . . ?
C2 C1 H1A 120 . . ?
C3 C2 C1 119(2) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C4 C3 C2 122(2) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C3 C4 C12 119(3) . . ?
C3 C4 C5 126(3) . . ?
C12 C4 C5 115(2) . . ?
C6 C5 C4 124(2) . . ?
C6 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
C5 C6 C7 117(2) . . ?
C5 C6 H6A 121.6 . . ?
C7 C6 H6A 121.6 . . ?
C6 C7 C11 121(2) . . ?
C6 C7 C8 123(2) . . ?
C11 C7 C8 116(2) . . ?
C9 C8 C7 121(2) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 120(2) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
N2 C10 C9 122(2) . . ?
N2 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C12 C11 N2 119(2) . . ?
C12 C11 C7 120.8(19) . . ?
N2 C11 C7 120(2) . . ?
C11 C12 N1 118.9(18) . . ?
C11 C12 C4 122(2) . . ?
N1 C12 C4 119(2) . . ?
N3 C13 C14 125(3) . . ?
N3 C13 H13A 117.4 . . ?
C14 C13 H13A 117.4 . . ?
C15 C14 C13 120(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 118(3) . . ?
C14 C15 H15A 121.2 . . ?
C16 C15 H15A 121.2 . . ?
C24 C16 C15 119(3) . . ?
C24 C16 C17 118(3) . . ?
C15 C16 C17 123(2) . . ?
C18 C17 C16 119(3) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 122(3) . . ?
C17 C18 H18A 118.9 . . ?
C19 C18 H18A 118.9 . . ?
C23 C19 C18 123(3) . . ?
C23 C19 C20 115(3) . . ?
C18 C19 C20 122(3) . . ?
C21 C20 C19 115(3) . . ?
C21 C20 H20A 122.6 . . ?
C19 C20 H20A 122.6 . . ?
C22 C21 C20 123(3) . . ?
C22 C21 H21A 118.6 . . ?
C20 C21 H21A 118.6 . . ?
C21 C22 N4 121(3) . . ?
C21 C22 H22A 119.3 . . ?
N4 C22 H22A 119.3 . . ?
N4 C23 C19 128(3) . . ?
N4 C23 C24 116.8(18) . . ?
C19 C23 C24 115(3) . . ?
C16 C24 N3 121(2) . . ?
C16 C24 C23 122(2) . . ?
N3 C24 C23 116.5(17) . . ?
N5 C25 C26 120(2) . . ?
N5 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C27 C26 C25 121(2) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C28 C27 C26 120(2) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C36 117(2) . . ?
C27 C28 C29 125.5(19) . . ?
C36 C28 C29 118(2) . . ?
C30 C29 C28 122(2) . . ?
C30 C29 H29A 118.8 . . ?
C28 C29 H29A 118.8 . . ?
C29 C30 C31 119(2) . . ?
C29 C30 H30A 120.6 . . ?
C31 C30 H30A 120.6 . . ?
C35 C31 C30 123(2) . . ?
C35 C31 C32 116(2) . . ?
C30 C31 C32 121(2) . . ?
C33 C32 C31 118(2) . . ?
C33 C32 H32A 121 . . ?
C31 C32 H32A 121 . . ?
C32 C33 C34 120(2) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
N6 C34 C33 123(2) . . ?
N6 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
N6 C35 C31 126(2) . . ?
N6 C35 C36 115.5(18) . . ?
C31 C35 C36 118.2(19) . . ?
N5 C36 C28 123(2) . . ?
N5 C36 C35 117.2(17) . . ?
C28 C36 C35 119.9(18) . . ?
N7 C37 C38 123(2) . . ?
N7 C37 H37A 118.5 . . ?
C38 C37 H37A 118.5 . . ?
C39 C38 C37 120(2) . . ?
C39 C38 H38A 120 . . ?
C37 C38 H38A 120 . . ?
C38 C39 C40 119(2) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
C39 C40 C48 119(2) . . ?
C39 C40 C41 120(2) . . ?
C48 C40 C41 120(2) . . ?
C42 C41 C40 117(3) . . ?
C42 C41 H41A 121.6 . . ?
C40 C41 H41A 121.6 . . ?
C41 C42 C43 124(2) . . ?
C41 C42 H42A 118.1 . . ?
C43 C42 H42A 118.1 . . ?
C47 C43 C44 118.4(18) . . ?
C47 C43 C42 120(2) . . ?
C44 C43 C42 121(2) . . ?
C45 C44 C43 116.8(17) . . ?
C45 C44 H44A 121.6 . . ?
C43 C44 H44A 121.6 . . ?
C46 C45 C44 120(2) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
N8 C46 C45 125.9(19) . . ?
N8 C46 H46A 117 . . ?
C45 C46 H46A 117 . . ?
N8 C47 C43 123.7(18) . . ?
N8 C47 C48 116.5(16) . . ?
C43 C47 C48 119.8(18) . . ?
N7 C48 C40 122.1(19) . . ?
N7 C48 C47 119.0(17) . . ?
C40 C48 C47 118.9(18) . . ?
N14 C49 C50 177(5) . . ?
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 174(5) . . ?
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 167(10) . . ?
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 2.619(13) . ?
La1 O5 2.625(15) . ?
La1 O4 2.640(15) . ?
La1 O1 2.645(14) . ?
La1 O11 2.647(16) . ?
La1 O8 2.657(17) . ?
La1 O2 2.692(16) . ?
La1 O10 2.695(18) . ?
La1 O7 2.699(17) . ?
La1 O14 2.708(15) . ?
La1 N8 2.737(13) . ?
La1 N7 2.738(16) . ?
Co1 N1 2.099(16) . ?
Co1 N5 2.141(14) . ?
Co1 N4 2.143(18) . ?
Co1 N6 2.148(18) . ?
Co1 N3 2.156(16) . ?
Co1 N2 2.156(17) . ?
O1 N9 1.28(2) . ?
O2 N9 1.27(2) . ?
O3 N9 1.22(2) . ?
O4 N10 1.25(2) . ?
O5 N10 1.07(2) . ?
O6 N10 1.36(3) . ?
O7 N11 1.28(3) . ?
O8 N11 1.24(3) . ?
O9 N11 1.23(2) . ?
O10 N12 1.28(3) . ?
O11 N12 1.30(3) . ?
O12 N12 1.24(3) . ?
O13 N13 1.24(2) . ?
O14 N13 1.27(2) . ?
O15 N13 1.20(2) . ?
N7 C37 1.35(3) . ?
N7 C48 1.38(2) . ?
N8 C46 1.32(2) . ?
N8 C47 1.39(2) . ?
N1 C1 1.37(3) . ?
N1 C12 1.39(3) . ?
N2 C10 1.36(3) . ?
N2 C11 1.38(3) . ?
N3 C13 1.33(3) . ?
N3 C24 1.37(3) . ?
N4 C23 1.32(3) . ?
N4 C22 1.34(3) . ?
N5 C25 1.32(3) . ?
N5 C36 1.35(2) . ?
N6 C34 1.31(3) . ?
N6 C35 1.34(2) . ?
C1 C2 1.40(3) . ?
C1 H1A 0.93 . ?
C2 C3 1.38(4) . ?
C2 H2A 0.93 . ?
C3 C4 1.33(4) . ?
C3 H3A 0.93 . ?
C4 C12 1.44(3) . ?
C4 C5 1.45(4) . ?
C5 C6 1.39(5) . ?
C5 H5A 0.93 . ?
C6 C7 1.40(4) . ?
C6 H6A 0.93 . ?
C7 C11 1.43(3) . ?
C7 C8 1.45(3) . ?
C8 C9 1.34(3) . ?
C8 H8A 0.93 . ?
C9 C10 1.37(3) . ?
C9 H9A 0.93 . ?
C10 H10A 0.93 . ?
C11 C12 1.34(3) . ?
C13 C14 1.38(3) . ?
C13 H13A 0.93 . ?
C14 C15 1.30(4) . ?
C14 H14A 0.93 . ?
C15 C16 1.47(4) . ?
C15 H15A 0.93 . ?
C16 C24 1.36(3) . ?
C16 C17 1.47(4) . ?
C17 C18 1.32(4) . ?
C17 H17A 0.93 . ?
C18 C19 1.39(5) . ?
C18 H18A 0.93 . ?
C19 C23 1.37(3) . ?
C19 C20 1.46(5) . ?
C20 C21 1.44(4) . ?
C20 H20A 0.93 . ?
C21 C22 1.33(3) . ?
C21 H21A 0.93 . ?
C22 H22A 0.93 . ?
C23 C24 1.48(3) . ?
C25 C26 1.38(3) . ?
C25 H25A 0.93 . ?
C26 C27 1.36(3) . ?
C26 H26A 0.93 . ?
C27 C28 1.35(3) . ?
C27 H27A 0.93 . ?
C28 C36 1.39(3) . ?
C28 C29 1.46(3) . ?
C29 C30 1.38(3) . ?
C29 H29A 0.93 . ?
C30 C31 1.40(3) . ?
C30 H30A 0.93 . ?
C31 C35 1.37(3) . ?
C31 C32 1.41(4) . ?
C32 C33 1.38(4) . ?
C32 H32A 0.93 . ?
C33 C34 1.38(3) . ?
C33 H33A 0.93 . ?
C34 H34A 0.93 . ?
C35 C36 1.49(3) . ?
C37 C38 1.39(3) . ?
C37 H37A 0.93 . ?
C38 C39 1.37(3) . ?
C38 H38A 0.93 . ?
C39 C40 1.37(3) . ?
C39 H39A 0.93 . ?
C40 C48 1.40(3) . ?
C40 C41 1.51(3) . ?
C41 C42 1.35(4) . ?
C41 H41A 0.93 . ?
C42 C43 1.42(3) . ?
C42 H42A 0.93 . ?
C43 C47 1.39(3) . ?
C43 C44 1.41(3) . ?
C44 C45 1.39(3) . ?
C44 H44A 0.93 . ?
C45 C46 1.35(3) . ?
C45 H45A 0.93 . ?
C46 H46A 0.93 . ?
C47 C48 1.46(3) . ?
N14 C49 1.14(6) . ?
N15 C51 1.10(5) . ?
N16 C53 0.97(7) . ?
C49 C50 1.35(6) . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 C52 1.48(5) . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C53 C54 1.38(7) . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
