#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:10:57 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/81/7248174.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_7248174
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            'C48 H32 Co La N13 O15'
_chemical_formula_weight         1228.7
_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             2022-03-10T15:27:42-00:00
_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                   12.4652(6)
_cell_length_b                   17.7628(8)
_cell_length_c                   22.4407(10)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.19
_cell_volume                     4968.7(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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0869
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39790
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         2.147
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6391
_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    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 3701 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0348
_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)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0715
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9151
_reflns_number_total             10164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00104d2.cif
_cod_data_source_block           CoLaPhen_3MeCN_400_150K
_cod_depositor_comments
'Adding full bibliography for 7248144--7248174.cif.'
_cod_database_code               7248174
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.786
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 0.61755(2) 0.50845(2) 0.47897(2) 0.02353(8) Uani 1 1 d . . . . .
Co1 Co 0.23828(5) 0.47661(4) 0.70343(3) 0.02527(17) Uani 1 1 d . . . . .
O1 O 0.6897(3) 0.3830(2) 0.52703(18) 0.0328(9) Uani 1 1 d . . . . .
O2 O 0.5505(3) 0.4252(2) 0.5736(2) 0.0398(11) Uani 1 1 d . . . . .
O3 O 0.6202(4) 0.3180(3) 0.5994(2) 0.0621(14) Uani 1 1 d . . . . .
O4 O 0.6842(3) 0.5648(2) 0.37726(16) 0.0286(9) Uani 1 1 d . . . . .
O5 O 0.5316(3) 0.5073(2) 0.36849(15) 0.0323(9) Uani 1 1 d . . . . .
O6 O 0.6135(3) 0.5498(2) 0.28961(16) 0.0449(10) Uani 1 1 d . . . . .
O7 O 0.4119(2) 0.4960(2) 0.47827(16) 0.0354(8) Uani 1 1 d . . . . .
O8 O 0.4850(3) 0.3894(2) 0.45620(18) 0.0345(10) Uani 1 1 d . . . . .
O9 O 0.3110(3) 0.3981(3) 0.46569(19) 0.0454(11) Uani 1 1 d . . . . .
O10 O 0.5412(3) 0.5860(2) 0.57553(18) 0.0322(10) Uani 1 1 d . . . . .
O11 O 0.7049(3) 0.5461(2) 0.57993(16) 0.0304(9) Uani 1 1 d . . . . .
O12 O 0.6417(3) 0.6171(3) 0.65112(18) 0.0458(11) Uani 1 1 d . . . . .
O13 O 0.6729(3) 0.6547(2) 0.48820(17) 0.0329(9) Uani 1 1 d . . . . .
O14 O 0.5148(3) 0.6327(2) 0.45232(17) 0.0330(9) Uani 1 1 d . . . . .
O15 O 0.5607(3) 0.7474(2) 0.4747(2) 0.0488(11) Uani 1 1 d . . . . .
N1 N 0.2134(4) 0.3981(3) 0.7744(2) 0.0340(12) Uani 1 1 d . . . . .
N2 N 0.3948(3) 0.4655(3) 0.73830(19) 0.0305(10) Uani 1 1 d . . . . .
N3 N 0.2073(3) 0.5778(3) 0.7537(2) 0.0270(10) Uani 1 1 d . . . . .
N4 N 0.2675(3) 0.5623(3) 0.63920(19) 0.0255(10) Uani 1 1 d . . . . .
N5 N 0.2561(4) 0.3870(2) 0.6410(2) 0.0274(11) Uani 1 1 d . . . . .
N6 N 0.0805(3) 0.4663(2) 0.67062(19) 0.0261(10) Uani 1 1 d . . . . .
N7 N 0.8386(3) 0.5087(3) 0.47031(18) 0.0302(10) Uani 1 1 d . . . . .
N8 N 0.7222(4) 0.4117(3) 0.3986(2) 0.0307(11) Uani 1 1 d . . . . .
N9 N 0.6189(4) 0.3737(3) 0.5682(2) 0.0354(11) Uani 1 1 d . . . . .
N10 N 0.6095(4) 0.5407(3) 0.34388(19) 0.0320(10) Uani 1 1 d . . . . .
N11 N 0.4010(3) 0.4270(3) 0.4672(2) 0.0325(11) Uani 1 1 d . . . . .
N12 N 0.6291(4) 0.5842(3) 0.60346(19) 0.0291(10) Uani 1 1 d . . . . .
N13 N 0.5815(4) 0.6796(3) 0.4720(2) 0.0326(11) Uani 1 1 d . . . . .
C1 C 0.1225(5) 0.3645(3) 0.7916(3) 0.0426(15) Uani 1 1 d . . . . .
H1A H 0.05788 0.376865 0.771465 0.051 Uiso 1 1 calc R U . . .
C2 C 0.1183(6) 0.3120(4) 0.8381(3) 0.0530(18) Uani 1 1 d . . . . .
H2A H 0.052206 0.289462 0.849182 0.064 Uiso 1 1 calc R U . . .
C3 C 0.2102(7) 0.2941(4) 0.8669(3) 0.056(2) Uani 1 1 d . . . . .
H3A H 0.208442 0.258299 0.898379 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3079(6) 0.3274(4) 0.8510(3) 0.0477(17) Uani 1 1 d . . . . .
C5 C 0.4087(7) 0.3130(4) 0.8792(3) 0.063(2) Uani 1 1 d . . . . .
H5A H 0.41212 0.278057 0.911202 0.076 Uiso 1 1 calc R U . . .
C6 C 0.4986(7) 0.3480(4) 0.8614(3) 0.057(2) Uani 1 1 d . . . . .
H6A H 0.563965 0.337226 0.881417 0.068 Uiso 1 1 calc R U . . .
C7 C 0.4997(5) 0.4005(4) 0.8138(3) 0.0435(16) Uani 1 1 d . . . . .
C8 C 0.5911(5) 0.4379(4) 0.7928(3) 0.0477(18) Uani 1 1 d . . . . .
H8A H 0.658463 0.429123 0.811316 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5843(4) 0.4868(4) 0.7462(3) 0.0439(15) Uani 1 1 d . . . . .
H9A H 0.646552 0.51178 0.731853 0.053 Uiso 1 1 calc R U . . .
C10 C 0.4835(4) 0.4999(4) 0.7194(2) 0.0353(13) Uani 1 1 d . . . . .
H10A H 0.478761 0.53423 0.686972 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4026(5) 0.4164(3) 0.7846(2) 0.0327(13) Uani 1 1 d . . . . .
C12 C 0.3052(5) 0.3795(3) 0.8037(2) 0.0318(13) Uani 1 1 d . . . . .
C13 C 0.1745(4) 0.5859(4) 0.8099(3) 0.0346(14) Uani 1 1 d . . . . .
H13A H 0.164301 0.542005 0.833405 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1546(5) 0.6555(4) 0.8357(3) 0.0478(18) Uani 1 1 d . . . . .
H14A H 0.131715 0.658634 0.875998 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1680(5) 0.7191(4) 0.8029(3) 0.0527(18) Uani 1 1 d . . . . .
H15A H 0.156818 0.767039 0.820694 0.063 Uiso 1 1 calc R U . . .
C16 C 0.1983(5) 0.7140(4) 0.7429(3) 0.0393(15) Uani 1 1 d . . . . .
C17 C 0.2082(6) 0.7776(4) 0.7047(3) 0.0510(18) Uani 1 1 d . . . . .
H17A H 0.195708 0.826556 0.720223 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2348(5) 0.7697(4) 0.6474(3) 0.0457(16) Uani 1 1 d . . . . .
H18A H 0.23915 0.812984 0.622575 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2567(4) 0.6969(3) 0.6228(2) 0.0328(13) Uani 1 1 d . . . . .
C20 C 0.2835(4) 0.6861(3) 0.5629(3) 0.0351(14) Uani 1 1 d . . . . .
H20A H 0.289358 0.727851 0.536629 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3011(4) 0.6152(3) 0.5427(3) 0.0346(14) Uani 1 1 d . . . . .
H21A H 0.318863 0.606746 0.502066 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2929(4) 0.5545(3) 0.5824(2) 0.0316(13) Uani 1 1 d . . . . .
H22A H 0.306363 0.505297 0.567633 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2493(4) 0.6328(3) 0.6595(2) 0.0276(12) Uani 1 1 d . . . . .
C24 C 0.2184(4) 0.6421(3) 0.7206(2) 0.0288(13) Uani 1 1 d . . . . .
C25 C 0.3440(4) 0.3498(3) 0.6240(3) 0.0340(14) Uani 1 1 d . . . . .
H25A H 0.410123 0.361725 0.642734 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3435(5) 0.2947(3) 0.5805(3) 0.0403(15) Uani 1 1 d . . . . .
H26A H 0.408627 0.270942 0.569064 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2491(5) 0.2744(3) 0.5539(3) 0.0394(15) Uani 1 1 d . . . . .
H27A H 0.247885 0.236089 0.52443 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1542(4) 0.3110(3) 0.5708(3) 0.0334(14) Uani 1 1 d . . . . .
C29 C 0.0503(5) 0.2929(4) 0.5463(3) 0.0433(16) Uani 1 1 d . . . . .
H29A H 0.043783 0.252929 0.518422 0.052 Uiso 1 1 calc R U . . .
C30 C -0.0373(5) 0.3320(4) 0.5623(3) 0.0460(17) Uani 1 1 d . . . . .
H30A H -0.104614 0.319284 0.545186 0.055 Uiso 1 1 calc R U . . .
C31 C -0.0320(5) 0.3918(3) 0.6044(3) 0.0351(14) Uani 1 1 d . . . . .
C32 C -0.1208(5) 0.4374(3) 0.6207(3) 0.0392(14) Uani 1 1 d . . . . .
H32A H -0.189853 0.427705 0.604528 0.047 Uiso 1 1 calc R U . . .
C33 C -0.1060(4) 0.4946(4) 0.6594(2) 0.0387(14) Uani 1 1 d . . . . .
H33A H -0.164605 0.526214 0.669758 0.046 Uiso 1 1 calc R U . . .
C34 C -0.0052(4) 0.5076(4) 0.6843(2) 0.0331(13) Uani 1 1 d . . . . .
H34A H 0.002734 0.54752 0.712131 0.04 Uiso 1 1 calc R U . . .
C35 C 0.0682(4) 0.4098(3) 0.6305(2) 0.0268(12) Uani 1 1 d . . . . .
C36 C 0.1612(4) 0.3677(3) 0.6138(2) 0.0297(12) Uani 1 1 d . . . . .
C37 C 0.8967(4) 0.5556(3) 0.5039(2) 0.0349(13) Uani 1 1 d . . . . .
H37A H 0.85959 0.590865 0.528212 0.042 Uiso 1 1 calc R U . . .
C38 C 1.0085(4) 0.5559(4) 0.5053(3) 0.0425(16) Uani 1 1 d . . . . .
H38A H 1.046068 0.589806 0.530546 0.051 Uiso 1 1 calc R U . . .
C39 C 1.0632(4) 0.5066(4) 0.4699(3) 0.0450(16) Uani 1 1 d . . . . .
H39A H 1.139309 0.504882 0.470819 0.054 Uiso 1 1 calc R U . . .
C40 C 1.0056(4) 0.4584(4) 0.4320(3) 0.0390(15) Uani 1 1 d . . . . .
C41 C 1.0579(5) 0.4089(4) 0.3912(3) 0.053(2) Uani 1 1 d . . . . .
H41A H 1.133872 0.404913 0.39214 0.064 Uiso 1 1 calc R U . . .
C42 C 1.0026(6) 0.3678(4) 0.3516(4) 0.056(2) Uani 1 1 d . . . . .
H42A H 1.039886 0.33734 0.323607 0.067 Uiso 1 1 calc R U . . .
C43 C 0.8865(5) 0.3696(3) 0.3512(3) 0.0397(14) Uani 1 1 d . . . . .
C44 C 0.8251(6) 0.3283(4) 0.3100(3) 0.0481(18) Uani 1 1 d . . . . .
H44A H 0.859372 0.300279 0.279372 0.058 Uiso 1 1 calc R U . . .
C45 C 0.7154(5) 0.3288(4) 0.3143(3) 0.0437(16) Uani 1 1 d . . . . .
H45A H 0.67249 0.301739 0.286622 0.052 Uiso 1 1 calc R U . . .
C46 C 0.6685(5) 0.3699(3) 0.3603(3) 0.0356(14) Uani 1 1 d . . . . .
H46A H 0.592727 0.367718 0.364376 0.043 Uiso 1 1 calc R U . . .
C47 C 0.8323(4) 0.4124(3) 0.3944(3) 0.0314(13) Uani 1 1 d . . . . .
C48 C 0.8921(5) 0.4611(3) 0.4337(2) 0.0326(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 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
O7 La1 O11 116.40(11) . . ?
O7 La1 O14 65.43(12) . . ?
O11 La1 O14 100.76(12) . . ?
O7 La1 O4 110.03(11) . . ?
O11 La1 O4 121.74(11) . . ?
O14 La1 O4 68.61(12) . . ?
O7 La1 O1 105.68(11) . . ?
O11 La1 O1 73.60(12) . . ?
O14 La1 O1 166.59(12) . . ?
O4 La1 O1 124.77(12) . . ?
O7 La1 O13 109.76(11) . . ?
O11 La1 O13 65.05(12) . . ?
O14 La1 O13 48.00(11) . . ?
O4 La1 O13 67.58(12) . . ?
O1 La1 O13 134.13(12) . . ?
O7 La1 O5 66.34(11) . . ?
O11 La1 O5 165.34(12) . . ?
O14 La1 O5 66.61(12) . . ?
O4 La1 O5 47.99(11) . . ?
O1 La1 O5 120.34(12) . . ?
O13 La1 O5 100.32(12) . . ?
O7 La1 O2 69.63(12) . . ?
O11 La1 O2 65.69(12) . . ?
O14 La1 O2 119.08(13) . . ?
O4 La1 O2 169.38(12) . . ?
O1 La1 O2 47.55(12) . . ?
O13 La1 O2 122.86(12) . . ?
O5 La1 O2 126.23(12) . . ?
O7 La1 O8 47.92(12) . . ?
O11 La1 O8 127.97(12) . . ?
O14 La1 O8 108.29(12) . . ?
O4 La1 O8 108.90(12) . . ?
O1 La1 O8 68.18(11) . . ?
O13 La1 O8 156.21(11) . . ?
O5 La1 O8 65.34(12) . . ?
O2 La1 O8 62.56(12) . . ?
O7 La1 O10 72.64(11) . . ?
O11 La1 O10 47.70(11) . . ?
O14 La1 O10 65.62(12) . . ?
O4 La1 O10 127.28(12) . . ?
O1 La1 O10 102.71(12) . . ?
O13 La1 O10 62.83(12) . . ?
O5 La1 O10 126.32(11) . . ?
O2 La1 O10 63.17(12) . . ?
O8 La1 O10 109.09(12) . . ?
O7 La1 N7 173.48(12) . . ?
O11 La1 N7 69.09(12) . . ?
O14 La1 N7 118.03(13) . . ?
O4 La1 N7 67.84(12) . . ?
O1 La1 N7 71.91(12) . . ?
O13 La1 N7 75.45(13) . . ?
O5 La1 N7 109.33(11) . . ?
O2 La1 N7 111.24(12) . . ?
O8 La1 N7 126.26(13) . . ?
O10 La1 N7 113.68(12) . . ?
O7 La1 N8 113.95(13) . . ?
O11 La1 N8 121.43(13) . . ?
O14 La1 N8 126.51(13) . . ?
O4 La1 N8 61.90(13) . . ?
O1 La1 N8 65.63(13) . . ?
O13 La1 N8 121.30(13) . . ?
O5 La1 N8 65.84(12) . . ?
O2 La1 N8 108.13(14) . . ?
O8 La1 N8 71.80(13) . . ?
O10 La1 N8 167.46(12) . . ?
N7 La1 N8 59.54(13) . . ?
N6 Co1 N2 169.57(17) . . ?
N6 Co1 N4 89.14(16) . . ?
N2 Co1 N4 99.21(17) . . ?
N6 Co1 N5 78.63(17) . . ?
N2 Co1 N5 94.45(17) . . ?
N4 Co1 N5 94.07(17) . . ?
N6 Co1 N1 93.89(18) . . ?
N2 Co1 N1 78.31(18) . . ?
N4 Co1 N1 174.53(19) . . ?
N5 Co1 N1 91.00(18) . . ?
N6 Co1 N3 95.05(16) . . ?
N2 Co1 N3 92.84(17) . . ?
N4 Co1 N3 77.78(17) . . ?
N5 Co1 N3 169.86(17) . . ?
N1 Co1 N3 97.39(18) . . ?
N9 O1 La1 99.7(3) . . ?
N9 O2 La1 96.4(3) . . ?
N10 O4 La1 98.7(3) . . ?
N10 O5 La1 95.3(3) . . ?
N11 O7 La1 101.0(3) . . ?
N11 O8 La1 93.2(3) . . ?
N12 O10 La1 94.5(3) . . ?
N12 O11 La1 100.7(3) . . ?
N13 O13 La1 94.8(3) . . ?
N13 O14 La1 99.0(3) . . ?
C1 N1 C12 117.7(5) . . ?
C1 N1 Co1 129.0(4) . . ?
C12 N1 Co1 113.3(4) . . ?
C10 N2 C11 118.6(5) . . ?
C10 N2 Co1 127.2(4) . . ?
C11 N2 Co1 114.2(4) . . ?
C13 N3 C24 116.9(5) . . ?
C13 N3 Co1 129.8(4) . . ?
C24 N3 Co1 113.2(4) . . ?
C22 N4 C23 117.5(5) . . ?
C22 N4 Co1 128.3(4) . . ?
C23 N4 Co1 114.0(3) . . ?
C25 N5 C36 117.1(5) . . ?
C25 N5 Co1 130.0(4) . . ?
C36 N5 Co1 112.8(4) . . ?
C34 N6 C35 118.0(5) . . ?
C34 N6 Co1 128.3(4) . . ?
C35 N6 Co1 113.7(3) . . ?
C37 N7 C48 117.7(5) . . ?
C37 N7 La1 120.1(4) . . ?
C48 N7 La1 122.2(3) . . ?
C46 N8 C47 117.9(5) . . ?
C46 N8 La1 121.8(4) . . ?
C47 N8 La1 120.0(4) . . ?
O3 N9 O2 123.2(6) . . ?
O3 N9 O1 120.6(5) . . ?
O2 N9 O1 116.1(5) . . ?
O6 N10 O5 121.7(5) . . ?
O6 N10 O4 120.7(5) . . ?
O5 N10 O4 117.6(4) . . ?
O9 N11 O7 120.5(4) . . ?
O9 N11 O8 121.8(5) . . ?
O7 N11 O8 117.7(4) . . ?
O12 N12 O10 122.1(5) . . ?
O12 N12 O11 121.2(5) . . ?
O10 N12 O11 116.8(4) . . ?
O15 N13 O14 121.8(5) . . ?
O15 N13 O13 120.8(5) . . ?
O14 N13 O13 117.4(5) . . ?
N1 C1 C2 123.0(7) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C12 116.7(6) . . ?
C3 C4 C5 125.1(7) . . ?
C12 C4 C5 118.2(7) . . ?
C6 C5 C4 121.2(7) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 122.5(7) . . ?
C5 C6 H6A 118.8 . . ?
C7 C6 H6A 118.8 . . ?
C8 C7 C11 116.7(6) . . ?
C8 C7 C6 125.0(6) . . ?
C11 C7 C6 118.4(7) . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 119.2(6) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
N2 C10 C9 121.7(5) . . ?
N2 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
N2 C11 C7 123.1(6) . . ?
N2 C11 C12 117.2(5) . . ?
C7 C11 C12 119.6(6) . . ?
N1 C12 C4 123.0(6) . . ?
N1 C12 C11 117.0(5) . . ?
C4 C12 C11 120.1(6) . . ?
N3 C13 C14 123.1(6) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 H15A 120 . . ?
C16 C15 H15A 120 . . ?
C24 C16 C15 116.9(6) . . ?
C24 C16 C17 119.6(6) . . ?
C15 C16 C17 123.4(6) . . ?
C18 C17 C16 121.3(6) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 120.8(6) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C23 117.8(5) . . ?
C20 C19 C18 122.7(6) . . ?
C23 C19 C18 119.5(5) . . ?
C21 C20 C19 119.2(6) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C20 C21 C22 119.4(6) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
N4 C22 C21 123.4(5) . . ?
N4 C22 H22A 118.3 . . ?
C21 C22 H22A 118.3 . . ?
N4 C23 C19 122.8(5) . . ?
N4 C23 C24 118.3(5) . . ?
C19 C23 C24 118.9(5) . . ?
N3 C24 C16 123.4(5) . . ?
N3 C24 C23 116.7(5) . . ?
C16 C24 C23 119.8(5) . . ?
N5 C25 C26 123.3(6) . . ?
N5 C25 H25A 118.3 . . ?
C26 C25 H25A 118.3 . . ?
C27 C26 C25 119.8(6) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 119.1(6) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C36 C28 C27 117.9(5) . . ?
C36 C28 C29 118.6(5) . . ?
C27 C28 C29 123.5(6) . . ?
C30 C29 C28 120.9(6) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 121.7(6) . . ?
C29 C30 H30A 119.1 . . ?
C31 C30 H30A 119.1 . . ?
C35 C31 C32 116.9(6) . . ?
C35 C31 C30 119.0(6) . . ?
C32 C31 C30 124.1(6) . . ?
C33 C32 C31 119.3(5) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 120.3(6) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
N6 C34 C33 122.6(6) . . ?
N6 C34 H34A 118.7 . . ?
C33 C34 H34A 118.7 . . ?
N6 C35 C31 122.8(5) . . ?
N6 C35 C36 118.0(5) . . ?
C31 C35 C36 119.2(5) . . ?
N5 C36 C28 122.6(5) . . ?
N5 C36 C35 116.8(5) . . ?
C28 C36 C35 120.5(5) . . ?
N7 C37 C38 123.8(6) . . ?
N7 C37 H37A 118.1 . . ?
C38 C37 H37A 118.1 . . ?
C39 C38 C37 118.9(6) . . ?
C39 C38 H38A 120.5 . . ?
C37 C38 H38A 120.5 . . ?
C38 C39 C40 119.3(5) . . ?
C38 C39 H39A 120.4 . . ?
C40 C39 H39A 120.4 . . ?
C39 C40 C48 118.3(5) . . ?
C39 C40 C41 122.1(6) . . ?
C48 C40 C41 119.7(6) . . ?
C42 C41 C40 121.7(6) . . ?
C42 C41 H41A 119.1 . . ?
C40 C41 H41A 119.1 . . ?
C41 C42 C43 120.4(7) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C47 C43 C44 118.3(6) . . ?
C47 C43 C42 119.2(6) . . ?
C44 C43 C42 122.5(6) . . ?
C45 C44 C43 119.6(6) . . ?
C45 C44 H44A 120.2 . . ?
C43 C44 H44A 120.2 . . ?
C44 C45 C46 118.3(6) . . ?
C44 C45 H45A 120.9 . . ?
C46 C45 H45A 120.9 . . ?
N8 C46 C45 124.4(6) . . ?
N8 C46 H46A 117.8 . . ?
C45 C46 H46A 117.8 . . ?
N8 C47 C43 121.4(6) . . ?
N8 C47 C48 118.7(5) . . ?
C43 C47 C48 119.8(5) . . ?
N7 C48 C40 122.0(5) . . ?
N7 C48 C47 119.3(5) . . ?
C40 C48 C47 118.6(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 O7 2.574(3) . ?
La1 O11 2.601(4) . ?
La1 O14 2.621(4) . ?
La1 O4 2.627(4) . ?
La1 O1 2.633(4) . ?
La1 O13 2.695(4) . ?
La1 O5 2.701(3) . ?
La1 O2 2.720(4) . ?
La1 O8 2.732(4) . ?
La1 O10 2.738(4) . ?
La1 N7 2.762(4) . ?
La1 N8 2.812(5) . ?
Co1 N6 2.108(4) . ?
Co1 N2 2.111(4) . ?
Co1 N4 2.128(4) . ?
Co1 N5 2.133(5) . ?
Co1 N1 2.139(5) . ?
Co1 N3 2.156(5) . ?
O1 N9 1.289(6) . ?
O2 N9 1.256(6) . ?
O3 N9 1.213(6) . ?
O4 N10 1.270(5) . ?
O5 N10 1.264(5) . ?
O6 N10 1.229(5) . ?
O7 N11 1.259(6) . ?
O8 N11 1.266(5) . ?
O9 N11 1.235(5) . ?
O10 N12 1.263(5) . ?
O11 N12 1.277(5) . ?
O12 N12 1.229(6) . ?
O13 N13 1.276(6) . ?
O14 N13 1.256(6) . ?
O15 N13 1.234(6) . ?
N1 C1 1.337(7) . ?
N1 C12 1.361(7) . ?
N2 C10 1.334(6) . ?
N2 C11 1.359(7) . ?
N3 C13 1.335(7) . ?
N3 C24 1.370(7) . ?
N4 C22 1.322(7) . ?
N4 C23 1.351(7) . ?
N5 C25 1.335(7) . ?
N5 C36 1.375(7) . ?
N6 C34 1.331(6) . ?
N6 C35 1.357(7) . ?
N7 C37 1.337(7) . ?
N7 C48 1.354(7) . ?
N8 C46 1.317(7) . ?
N8 C47 1.376(7) . ?
C1 C2 1.399(9) . ?
C1 H1A 0.95 . ?
C2 C3 1.354(10) . ?
C2 H2A 0.95 . ?
C3 C4 1.401(10) . ?
C3 H3A 0.95 . ?
C4 C12 1.409(8) . ?
C4 C5 1.430(10) . ?
C5 C6 1.343(10) . ?
C5 H5A 0.95 . ?
C6 C7 1.418(10) . ?
C6 H6A 0.95 . ?
C7 C8 1.400(9) . ?
C7 C11 1.406(8) . ?
C8 C9 1.364(9) . ?
C8 H8A 0.95 . ?
C9 C10 1.412(7) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.445(8) . ?
C13 C14 1.387(9) . ?
C13 H13A 0.95 . ?
C14 C15 1.359(9) . ?
C14 H14A 0.95 . ?
C15 C16 1.402(8) . ?
C15 H15A 0.95 . ?
C16 C24 1.396(8) . ?
C16 C17 1.424(9) . ?
C17 C18 1.335(9) . ?
C17 H17A 0.95 . ?
C18 C19 1.433(8) . ?
C18 H18A 0.95 . ?
C19 C20 1.399(8) . ?
C19 C23 1.408(8) . ?
C20 C21 1.355(8) . ?
C20 H20A 0.95 . ?
C21 C22 1.401(8) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.433(8) . ?
C25 C26 1.382(8) . ?
C25 H25A 0.95 . ?
C26 C27 1.367(8) . ?
C26 H26A 0.95 . ?
C27 C28 1.402(8) . ?
C27 H27A 0.95 . ?
C28 C36 1.398(8) . ?
C28 C29 1.443(8) . ?
C29 C30 1.343(9) . ?
C29 H29A 0.95 . ?
C30 C31 1.423(9) . ?
C30 H30A 0.95 . ?
C31 C35 1.416(7) . ?
C31 C32 1.419(8) . ?
C32 C33 1.350(8) . ?
C32 H32A 0.95 . ?
C33 C34 1.395(7) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.429(7) . ?
C37 C38 1.395(7) . ?
C37 H37A 0.95 . ?
C38 C39 1.366(8) . ?
C38 H38A 0.95 . ?
C39 C40 1.403(8) . ?
C39 H39A 0.95 . ?
C40 C48 1.416(8) . ?
C40 C41 1.427(9) . ?
C41 C42 1.340(10) . ?
C41 H41A 0.95 . ?
C42 C43 1.448(9) . ?
C42 H42A 0.95 . ?
C43 C47 1.406(8) . ?
C43 C44 1.407(9) . ?
C44 C45 1.370(9) . ?
C44 H44A 0.95 . ?
C45 C46 1.394(8) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?
C47 C48 1.443(8) . ?
