#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:10:57 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/81/7248165.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_7248165
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'
_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      2.4.5
_audit_creation_date             2023-04-23T09:45:48-00:00
_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                   12.6555(6)
_cell_length_b                   17.9417(8)
_cell_length_c                   22.6477(10)
_cell_measurement_reflns_used    8038
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      2.41
_cell_volume                     5142.4(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      400(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  0.0654
_diffrn_reflns_av_unetI/netI     0.0771
_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       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39963
_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         26.422
_diffrn_reflns_theta_min         2.127
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6251
_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    1.587
_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         0.39
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 1997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0499
_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          0.0648
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6188
_reflns_number_total             10561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00104d2.cif
_cod_data_source_block           CoLaPhen_3MeCN_400K
_cod_depositor_comments
'Adding full bibliography for 7248144--7248174.cif.'
_cod_database_code               7248165
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.792
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 0.62589(3) 0.51129(2) 0.48027(2) 0.06540(15) Uani 1 1 d . . . . .
Co1 Co 0.24210(8) 0.47226(6) 0.70450(5) 0.0688(3) Uani 1 1 d . . . . .
O1 O 0.6985(5) 0.3866(3) 0.5266(3) 0.093(2) Uani 1 1 d . . . . .
O2 O 0.5632(6) 0.4240(4) 0.5747(3) 0.107(3) Uani 1 1 d . . . . .
O3 O 0.6349(8) 0.3190(5) 0.5965(4) 0.164(4) Uani 1 1 d . . . . .
O4 O 0.6874(5) 0.5703(3) 0.3785(3) 0.083(2) Uani 1 1 d . . . . .
O5 O 0.5381(4) 0.5134(4) 0.3708(2) 0.0882(18) Uani 1 1 d . . . . .
O6 O 0.6131(6) 0.5608(4) 0.2934(3) 0.127(3) Uani 1 1 d . . . . .
O7 O 0.4231(4) 0.4988(4) 0.4832(3) 0.103(2) Uani 1 1 d . . . . .
O8 O 0.4909(6) 0.3944(4) 0.4569(3) 0.098(2) Uani 1 1 d . . . . .
O9 O 0.3212(6) 0.4052(5) 0.4681(3) 0.149(3) Uani 1 1 d . . . . .
O10 O 0.5526(5) 0.5852(4) 0.5786(3) 0.101(2) Uani 1 1 d . . . . .
O11 O 0.7140(5) 0.5476(4) 0.5802(3) 0.094(2) Uani 1 1 d . . . . .
O12 O 0.6524(7) 0.6141(4) 0.6523(3) 0.139(3) Uani 1 1 d . . . . .
O13 O 0.6788(6) 0.6575(3) 0.4891(3) 0.097(2) Uani 1 1 d . . . . .
O14 O 0.5224(5) 0.6348(4) 0.4573(3) 0.093(2) Uani 1 1 d . . . . .
O15 O 0.5694(6) 0.7477(4) 0.4773(4) 0.145(3) Uani 1 1 d . . . . .
N1 N 0.2211(7) 0.3953(4) 0.7760(3) 0.086(2) Uani 1 1 d . . . . .
N2 N 0.3976(5) 0.4610(4) 0.7372(3) 0.075(2) Uani 1 1 d . . . . .
N3 N 0.2096(5) 0.5716(4) 0.7553(3) 0.0694(19) Uani 1 1 d . . . . .
N4 N 0.2698(5) 0.5590(4) 0.6431(3) 0.0650(18) Uani 1 1 d . . . . .
N5 N 0.2595(7) 0.3862(4) 0.6415(3) 0.074(2) Uani 1 1 d . . . . .
N6 N 0.0862(5) 0.4604(4) 0.6722(3) 0.074(2) Uani 1 1 d . . . . .
N7 N 0.8435(5) 0.5106(5) 0.4707(3) 0.084(2) Uani 1 1 d . . . . .
N8 N 0.7279(7) 0.4169(4) 0.3994(4) 0.083(2) Uani 1 1 d . . . . .
N9 N 0.6321(9) 0.3740(5) 0.5672(5) 0.099(3) Uani 1 1 d . . . . .
N10 N 0.6132(7) 0.5483(4) 0.3469(4) 0.082(2) Uani 1 1 d . . . . .
N11 N 0.4108(6) 0.4330(5) 0.4697(4) 0.091(3) Uani 1 1 d . . . . .
N12 N 0.6399(8) 0.5821(5) 0.6056(4) 0.087(2) Uani 1 1 d . . . . .
N13 N 0.5887(8) 0.6810(5) 0.4745(4) 0.093(3) Uani 1 1 d . . . . .
C1 C 0.1297(10) 0.3632(6) 0.7941(5) 0.114(3) Uani 1 1 d . . . . .
H1A H 0.066392 0.373391 0.774831 0.137 Uiso 1 1 calc R U . . .
C2 C 0.1326(15) 0.3133(7) 0.8433(7) 0.150(6) Uani 1 1 d . . . . .
H2A H 0.069359 0.293605 0.85723 0.18 Uiso 1 1 calc R U . . .
C3 C 0.2190(16) 0.2946(8) 0.8690(7) 0.154(6) Uani 1 1 d . . . . .
H3A H 0.218224 0.259253 0.898975 0.185 Uiso 1 1 calc R U . . .
C4 C 0.3153(13) 0.3277(7) 0.8517(5) 0.117(4) Uani 1 1 d . . . . .
C5 C 0.4168(16) 0.3145(9) 0.8771(7) 0.157(6) Uani 1 1 d . . . . .
H5A H 0.42231 0.280663 0.907974 0.188 Uiso 1 1 calc R U . . .
C6 C 0.5038(15) 0.3486(9) 0.8584(7) 0.159(7) Uani 1 1 d . . . . .
H6A H 0.567523 0.338416 0.877157 0.19 Uiso 1 1 calc R U . . .
C7 C 0.5026(11) 0.3990(7) 0.8117(5) 0.109(4) Uani 1 1 d . . . . .
C8 C 0.5931(10) 0.4340(8) 0.7891(6) 0.136(5) Uani 1 1 d . . . . .
H8A H 0.658855 0.424138 0.805785 0.163 Uiso 1 1 calc R U . . .
C9 C 0.5852(7) 0.4818(7) 0.7434(5) 0.118(4) Uani 1 1 d . . . . .
H9A H 0.644775 0.5059 0.728773 0.142 Uiso 1 1 calc R U . . .
C10 C 0.4842(7) 0.4946(6) 0.7181(4) 0.095(3) Uani 1 1 d . . . . .
H10A H 0.478657 0.52793 0.686786 0.114 Uiso 1 1 calc R U . . .
C11 C 0.4068(7) 0.4139(5) 0.7831(4) 0.076(3) Uani 1 1 d . . . . .
C12 C 0.3124(9) 0.3790(6) 0.8040(4) 0.082(3) Uani 1 1 d . . . . .
C13 C 0.1780(8) 0.5786(7) 0.8117(5) 0.097(3) Uani 1 1 d . . . . .
H13A H 0.169705 0.535715 0.834362 0.116 Uiso 1 1 calc R U . . .
C14 C 0.1574(11) 0.6468(9) 0.8374(6) 0.137(5) Uani 1 1 d . . . . .
H14A H 0.136958 0.649636 0.876768 0.165 Uiso 1 1 calc R U . . .
C15 C 0.1672(11) 0.7091(8) 0.8050(7) 0.142(5) Uani 1 1 d . . . . .
H15A H 0.153759 0.755137 0.822257 0.17 Uiso 1 1 calc R U . . .
C16 C 0.1971(9) 0.7057(7) 0.7462(6) 0.109(4) Uani 1 1 d . . . . .
C17 C 0.2067(11) 0.7697(7) 0.7099(7) 0.139(5) Uani 1 1 d . . . . .
H17A H 0.193978 0.81666 0.72577 0.167 Uiso 1 1 calc R U . . .
C18 C 0.2336(10) 0.7632(7) 0.6536(7) 0.130(4) Uani 1 1 d . . . . .
H18A H 0.23777 0.805371 0.629826 0.156 Uiso 1 1 calc R U . . .
C19 C 0.2559(8) 0.6924(6) 0.6296(5) 0.084(3) Uani 1 1 d . . . . .
C20 C 0.2860(8) 0.6838(6) 0.5708(5) 0.101(4) Uani 1 1 d . . . . .
H20A H 0.291946 0.725212 0.546318 0.122 Uiso 1 1 calc R U . . .
C21 C 0.3062(7) 0.6158(7) 0.5497(4) 0.096(3) Uani 1 1 d . . . . .
H21A H 0.326342 0.609363 0.510511 0.116 Uiso 1 1 calc R U . . .
C22 C 0.2967(6) 0.5546(5) 0.5874(4) 0.082(3) Uani 1 1 d . . . . .
H22A H 0.310464 0.507603 0.571897 0.098 Uiso 1 1 calc R U . . .
C23 C 0.2498(7) 0.6285(5) 0.6639(4) 0.069(2) Uani 1 1 d . . . . .
C24 C 0.2183(7) 0.6351(6) 0.7237(4) 0.075(3) Uani 1 1 d . . . . .
C25 C 0.3451(8) 0.3503(6) 0.6234(5) 0.094(3) Uani 1 1 d . . . . .
H25A H 0.409171 0.362643 0.640959 0.113 Uiso 1 1 calc R U . . .
C26 C 0.3457(11) 0.2955(6) 0.5804(6) 0.116(4) Uani 1 1 d . . . . .
H26A H 0.408485 0.272462 0.569323 0.139 Uiso 1 1 calc R U . . .
C27 C 0.2530(13) 0.2763(6) 0.5546(5) 0.116(4) Uani 1 1 d . . . . .
H27A H 0.251651 0.23958 0.525603 0.14 Uiso 1 1 calc R U . . .
C28 C 0.1592(9) 0.3115(6) 0.5717(5) 0.093(3) Uani 1 1 d . . . . .
C29 C 0.0573(12) 0.2928(7) 0.5477(6) 0.131(5) Uani 1 1 d . . . . .
H29A H 0.051027 0.254487 0.520287 0.157 Uiso 1 1 calc R U . . .
C30 C -0.0268(11) 0.3300(8) 0.5646(6) 0.126(5) Uani 1 1 d . . . . .
H30A H -0.091781 0.317142 0.548296 0.151 Uiso 1 1 calc R U . . .
C31 C -0.0237(9) 0.3886(7) 0.6063(5) 0.092(3) Uani 1 1 d . . . . .
C32 C -0.1092(10) 0.4313(8) 0.6235(5) 0.120(5) Uani 1 1 d . . . . .
H32A H -0.175421 0.42155 0.607481 0.144 Uiso 1 1 calc R U . . .
C33 C -0.0983(7) 0.4864(8) 0.6628(5) 0.119(4) Uani 1 1 d . . . . .
H33A H -0.155765 0.515647 0.673598 0.143 Uiso 1 1 calc R U . . .
C34 C 0.0011(7) 0.4987(6) 0.6870(3) 0.092(3) Uani 1 1 d . . . . .
H34A H 0.008044 0.536119 0.715162 0.111 Uiso 1 1 calc R U . . .
C35 C 0.0755(7) 0.4056(6) 0.6323(4) 0.074(3) Uani 1 1 d . . . . .
C36 C 0.1676(8) 0.3668(5) 0.6151(4) 0.072(3) Uani 1 1 d . . . . .
C37 C 0.9009(8) 0.5566(6) 0.5041(4) 0.109(4) Uani 1 1 d . . . . .
H37A H 0.865459 0.591083 0.527585 0.131 Uiso 1 1 calc R U . . .
C38 C 1.0105(9) 0.5560(8) 0.5059(6) 0.142(6) Uani 1 1 d . . . . .
H38A H 1.046945 0.588048 0.530881 0.17 Uiso 1 1 calc R U . . .
C39 C 1.0631(10) 0.5083(10) 0.4709(8) 0.171(8) Uani 1 1 d . . . . .
H39A H 1.136547 0.507314 0.471468 0.205 Uiso 1 1 calc R U . . .
C40 C 1.0084(9) 0.4612(8) 0.4345(7) 0.129(5) Uani 1 1 d . . . . .
C41 C 1.0590(14) 0.4138(11) 0.3924(11) 0.199(11) Uani 1 1 d . . . . .
H41A H 1.132435 0.412141 0.391179 0.239 Uiso 1 1 calc R U . . .
C42 C 1.0031(14) 0.3716(11) 0.3543(10) 0.183(10) Uani 1 1 d . . . . .
H42A H 1.037955 0.340597 0.327767 0.219 Uiso 1 1 calc R U . . .
C43 C 0.8896(15) 0.3744(8) 0.3550(7) 0.136(5) Uani 1 1 d . . . . .
C44 C 0.8292(16) 0.3348(8) 0.3140(7) 0.144(6) Uani 1 1 d . . . . .
H44A H 0.863257 0.307702 0.284662 0.172 Uiso 1 1 calc R U . . .
C45 C 0.7207(14) 0.3349(7) 0.3161(6) 0.141(5) Uani 1 1 d . . . . .
H45A H 0.679612 0.309385 0.288716 0.169 Uiso 1 1 calc R U . . .
C46 C 0.6764(10) 0.3764(6) 0.3624(5) 0.108(4) Uani 1 1 d . . . . .
H46A H 0.603426 0.374384 0.366814 0.13 Uiso 1 1 calc R U . . .
C47 C 0.8377(9) 0.4175(6) 0.3963(5) 0.084(3) Uani 1 1 d . . . . .
C48 C 0.8934(9) 0.4643(6) 0.4361(5) 0.097(3) 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 115.2(2) . . ?
O7 La1 O14 65.2(2) . . ?
O11 La1 O14 100.1(2) . . ?
O7 La1 O1 105.3(2) . . ?
O11 La1 O1 73.6(2) . . ?
O14 La1 O1 165.7(2) . . ?
O7 La1 O4 110.4(2) . . ?
O11 La1 O4 121.95(19) . . ?
O14 La1 O4 68.7(2) . . ?
O1 La1 O4 125.6(2) . . ?
O7 La1 O13 109.1(2) . . ?
O11 La1 O13 65.7(2) . . ?
O14 La1 O13 47.4(2) . . ?
O1 La1 O13 134.8(2) . . ?
O4 La1 O13 66.8(2) . . ?
O7 La1 O5 67.5(2) . . ?
O11 La1 O5 164.6(2) . . ?
O14 La1 O5 66.64(19) . . ?
O1 La1 O5 121.1(2) . . ?
O4 La1 O5 47.29(18) . . ?
O13 La1 O5 98.9(2) . . ?
O7 La1 O10 71.7(2) . . ?
O11 La1 O10 47.23(18) . . ?
O14 La1 O10 65.5(2) . . ?
O1 La1 O10 101.8(2) . . ?
O4 La1 O10 127.5(2) . . ?
O13 La1 O10 63.7(2) . . ?
O5 La1 O10 126.4(2) . . ?
O7 La1 O8 47.28(19) . . ?
O11 La1 O8 128.5(2) . . ?
O14 La1 O8 107.1(2) . . ?
O1 La1 O8 69.3(2) . . ?
O4 La1 O8 108.6(2) . . ?
O13 La1 O8 154.5(2) . . ?
O5 La1 O8 65.27(19) . . ?
O10 La1 O8 108.2(2) . . ?
O7 La1 N7 174.0(2) . . ?
O11 La1 N7 69.1(2) . . ?
O14 La1 N7 119.1(2) . . ?
O1 La1 N7 71.3(2) . . ?
O4 La1 N7 69.0(2) . . ?
O13 La1 N7 76.4(2) . . ?
O5 La1 N7 109.6(2) . . ?
O10 La1 N7 113.7(2) . . ?
O8 La1 N7 126.8(2) . . ?
O7 La1 O2 69.2(2) . . ?
O11 La1 O2 66.0(2) . . ?
O14 La1 O2 119.2(2) . . ?
O1 La1 O2 46.5(2) . . ?
O4 La1 O2 168.9(2) . . ?
O13 La1 O2 124.1(2) . . ?
O5 La1 O2 126.6(2) . . ?
O10 La1 O2 63.3(2) . . ?
O8 La1 O2 62.6(2) . . ?
N7 La1 O2 110.1(2) . . ?
O7 La1 N8 115.0(3) . . ?
O11 La1 N8 121.4(2) . . ?
O14 La1 N8 127.5(2) . . ?
O1 La1 N8 65.6(2) . . ?
O4 La1 N8 62.55(19) . . ?
O13 La1 N8 121.2(2) . . ?
O5 La1 N8 66.5(2) . . ?
O10 La1 N8 166.6(2) . . ?
O8 La1 N8 72.6(2) . . ?
N7 La1 N8 59.2(3) . . ?
O2 La1 N8 107.1(2) . . ?
N2 Co1 N5 94.0(3) . . ?
N2 Co1 N6 168.7(3) . . ?
N5 Co1 N6 77.9(3) . . ?
N2 Co1 N4 98.4(3) . . ?
N5 Co1 N4 94.4(3) . . ?
N6 Co1 N4 90.1(2) . . ?
N2 Co1 N1 77.8(3) . . ?
N5 Co1 N1 93.0(3) . . ?
N6 Co1 N1 94.6(3) . . ?
N4 Co1 N1 171.9(3) . . ?
N2 Co1 N3 94.0(2) . . ?
N5 Co1 N3 169.0(3) . . ?
N6 Co1 N3 95.2(3) . . ?
N4 Co1 N3 76.9(3) . . ?
N1 Co1 N3 96.1(3) . . ?
N9 O1 La1 102.1(6) . . ?
N9 O2 La1 95.8(7) . . ?
N10 O4 La1 98.7(5) . . ?
N10 O5 La1 95.2(5) . . ?
N11 O7 La1 101.7(5) . . ?
N11 O8 La1 92.1(5) . . ?
N12 O10 La1 94.3(6) . . ?
N12 O11 La1 101.5(5) . . ?
N13 O13 La1 94.7(6) . . ?
N13 O14 La1 99.4(6) . . ?
C12 N1 C1 119.9(9) . . ?
C12 N1 Co1 112.8(7) . . ?
C1 N1 Co1 127.4(8) . . ?
C10 N2 C11 117.9(8) . . ?
C10 N2 Co1 127.8(6) . . ?
C11 N2 Co1 114.3(6) . . ?
C13 N3 C24 116.6(9) . . ?
C13 N3 Co1 129.7(8) . . ?
C24 N3 Co1 113.5(6) . . ?
C22 N4 C23 116.0(8) . . ?
C22 N4 Co1 129.2(7) . . ?
C23 N4 Co1 114.7(6) . . ?
C25 N5 C36 116.2(9) . . ?
C25 N5 Co1 130.5(8) . . ?
C36 N5 Co1 113.4(7) . . ?
C34 N6 C35 118.0(8) . . ?
C34 N6 Co1 128.3(7) . . ?
C35 N6 Co1 113.6(6) . . ?
C48 N7 C37 118.1(9) . . ?
C48 N7 La1 122.2(7) . . ?
C37 N7 La1 119.7(6) . . ?
C46 N8 C47 118.6(10) . . ?
C46 N8 La1 122.1(8) . . ?
C47 N8 La1 119.2(8) . . ?
O3 N9 O2 122.4(13) . . ?
O3 N9 O1 122.2(13) . . ?
O2 N9 O1 115.4(9) . . ?
O6 N10 O4 120.5(9) . . ?
O6 N10 O5 120.8(9) . . ?
O4 N10 O5 118.7(8) . . ?
O7 N11 O9 120.6(9) . . ?
O7 N11 O8 118.9(8) . . ?
O9 N11 O8 120.5(10) . . ?
O12 N12 O11 122.1(10) . . ?
O12 N12 O10 121.0(11) . . ?
O11 N12 O10 116.8(8) . . ?
O15 N13 O14 122.3(11) . . ?
O15 N13 O13 119.7(10) . . ?
O14 N13 O13 118.0(9) . . ?
N1 C1 C2 118.6(12) . . ?
N1 C1 H1A 120.7 . . ?
C2 C1 H1A 120.7 . . ?
C3 C2 C1 122.6(16) . . ?
C3 C2 H2A 118.7 . . ?
C1 C2 H2A 118.7 . . ?
C2 C3 C4 120.0(15) . . ?
C2 C3 H3A 120 . . ?
C4 C3 H3A 120 . . ?
C3 C4 C12 117.5(13) . . ?
C3 C4 C5 126.6(15) . . ?
C12 C4 C5 115.9(14) . . ?
C6 C5 C4 122.8(16) . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C5 C6 C7 122.1(17) . . ?
C5 C6 H6A 118.9 . . ?
C7 C6 H6A 118.9 . . ?
C6 C7 C11 119.0(14) . . ?
C6 C7 C8 124.0(14) . . ?
C11 C7 C8 117.0(11) . . ?
C9 C8 C7 120.2(11) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 118.7(11) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
N2 C10 C9 122.7(10) . . ?
N2 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
N2 C11 C7 123.5(10) . . ?
N2 C11 C12 117.3(8) . . ?
C7 C11 C12 119.2(11) . . ?
N1 C12 C4 121.3(11) . . ?
N1 C12 C11 117.8(9) . . ?
C4 C12 C11 120.9(12) . . ?
N3 C13 C14 122.6(11) . . ?
N3 C13 H13A 118.7 . . ?
C14 C13 H13A 118.7 . . ?
C15 C14 C13 119.4(12) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 121.0(13) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 C24 116.4(12) . . ?
C15 C16 C17 123.1(14) . . ?
C24 C16 C17 120.5(11) . . ?
C18 C17 C16 120.6(13) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 120.1(12) . . ?
C17 C18 H18A 120 . . ?
C19 C18 H18A 120 . . ?
C23 C19 C20 117.2(10) . . ?
C23 C19 C18 121.2(11) . . ?
C20 C19 C18 121.5(11) . . ?
C21 C20 C19 119.7(10) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C22 118.9(10) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
N4 C22 C21 124.3(9) . . ?
N4 C22 H22A 117.8 . . ?
C21 C22 H22A 117.8 . . ?
N4 C23 C19 123.8(9) . . ?
N4 C23 C24 117.5(9) . . ?
C19 C23 C24 118.8(10) . . ?
N3 C24 C16 124.0(10) . . ?
N3 C24 C23 117.3(9) . . ?
C16 C24 C23 118.7(11) . . ?
N5 C25 C26 124.6(10) . . ?
N5 C25 H25A 117.7 . . ?
C26 C25 H25A 117.7 . . ?
C27 C26 C25 118.6(12) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C26 C27 C28 120.0(12) . . ?
C26 C27 H27A 120 . . ?
C28 C27 H27A 120 . . ?
C27 C28 C36 116.7(11) . . ?
C27 C28 C29 123.4(14) . . ?
C36 C28 C29 119.9(11) . . ?
C30 C29 C28 119.9(13) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C29 C30 C31 123.3(13) . . ?
C29 C30 H30A 118.3 . . ?
C31 C30 H30A 118.3 . . ?
C32 C31 C30 125.3(12) . . ?
C32 C31 C35 117.2(12) . . ?
C30 C31 C35 117.5(12) . . ?
C33 C32 C31 121.1(12) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C32 C33 C34 118.3(12) . . ?
C32 C33 H33A 120.9 . . ?
C34 C33 H33A 120.9 . . ?
N6 C34 C33 123.6(11) . . ?
N6 C34 H34A 118.2 . . ?
C33 C34 H34A 118.2 . . ?
N6 C35 C36 117.6(9) . . ?
N6 C35 C31 121.7(10) . . ?
C36 C35 C31 120.6(11) . . ?
N5 C36 C28 123.9(10) . . ?
N5 C36 C35 117.4(9) . . ?
C28 C36 C35 118.7(10) . . ?
N7 C37 C38 123.7(11) . . ?
N7 C37 H37A 118.2 . . ?
C38 C37 H37A 118.2 . . ?
C39 C38 C37 119.0(14) . . ?
C39 C38 H38A 120.5 . . ?
C37 C38 H38A 120.5 . . ?
C38 C39 C40 119.9(13) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C39 C40 C41 122.9(14) . . ?
C39 C40 C48 117.8(14) . . ?
C41 C40 C48 119.2(16) . . ?
C42 C41 C40 122(2) . . ?
C42 C41 H41A 119.1 . . ?
C40 C41 H41A 119.1 . . ?
C41 C42 C43 120(2) . . ?
C41 C42 H42A 120.1 . . ?
C43 C42 H42A 120.1 . . ?
C47 C43 C44 118.3(17) . . ?
C47 C43 C42 120.1(17) . . ?
C44 C43 C42 121.5(18) . . ?
C45 C44 C43 121.6(16) . . ?
C45 C44 H44A 119.2 . . ?
C43 C44 H44A 119.2 . . ?
C44 C45 C46 115.2(15) . . ?
C44 C45 H45A 122.4 . . ?
C46 C45 H45A 122.4 . . ?
N8 C46 C45 125.7(13) . . ?
N8 C46 H46A 117.1 . . ?
C45 C46 H46A 117.1 . . ?
C43 C47 N8 120.3(13) . . ?
C43 C47 C48 121.8(13) . . ?
N8 C47 C48 117.9(10) . . ?
N7 C48 C47 121.2(10) . . ?
N7 C48 C40 121.5(13) . . ?
C47 C48 C40 117.2(13) . . ?
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 2.578(5) . ?
La1 O11 2.607(6) . ?
La1 O14 2.626(6) . ?
La1 O1 2.635(6) . ?
La1 O4 2.654(6) . ?
La1 O13 2.714(6) . ?
La1 O5 2.718(5) . ?
La1 O10 2.753(7) . ?
La1 O8 2.756(6) . ?
La1 N7 2.762(6) . ?
La1 O2 2.767(7) . ?
La1 N8 2.810(8) . ?
Co1 N2 2.112(7) . ?
Co1 N5 2.114(8) . ?
Co1 N6 2.115(7) . ?
Co1 N4 2.116(7) . ?
Co1 N1 2.146(8) . ?
Co1 N3 2.160(7) . ?
O1 N9 1.267(11) . ?
O2 N9 1.262(10) . ?
O3 N9 1.190(9) . ?
O4 N10 1.245(8) . ?
O5 N10 1.260(8) . ?
O6 N10 1.233(8) . ?
O7 N11 1.229(9) . ?
O8 N11 1.261(9) . ?
O9 N11 1.240(8) . ?
O10 N12 1.264(9) . ?
O11 N12 1.261(9) . ?
O12 N12 1.214(9) . ?
O13 N13 1.260(9) . ?
O14 N13 1.243(9) . ?
O15 N13 1.223(8) . ?
N1 C12 1.349(11) . ?
N1 C1 1.355(12) . ?
N2 C10 1.323(9) . ?
N2 C11 1.346(10) . ?
N3 C13 1.346(11) . ?
N3 C24 1.350(10) . ?
N4 C22 1.311(9) . ?
N4 C23 1.355(10) . ?
N5 C25 1.325(10) . ?
N5 C36 1.353(10) . ?
N6 C34 1.322(10) . ?
N6 C35 1.341(10) . ?
N7 C48 1.304(11) . ?
N7 C37 1.336(10) . ?
N8 C46 1.285(12) . ?
N8 C47 1.391(11) . ?
C1 C2 1.430(14) . ?
C1 H1A 0.93 . ?
C2 C3 1.283(17) . ?
C2 H2A 0.93 . ?
C3 C4 1.411(16) . ?
C3 H3A 0.93 . ?
C4 C12 1.419(13) . ?
C4 C5 1.428(17) . ?
C5 C6 1.327(18) . ?
C5 H5A 0.93 . ?
C6 C7 1.392(17) . ?
C6 H6A 0.93 . ?
C7 C11 1.400(13) . ?
C7 C8 1.403(15) . ?
C8 C9 1.348(14) . ?
C8 H8A 0.93 . ?
C9 C10 1.421(11) . ?
C9 H9A 0.93 . ?
C10 H10A 0.93 . ?
C11 C12 1.429(12) . ?
C13 C14 1.380(14) . ?
C13 H13A 0.93 . ?
C14 C15 1.342(15) . ?
C14 H14A 0.93 . ?
C15 C16 1.385(14) . ?
C15 H15A 0.93 . ?
C16 C24 1.393(13) . ?
C16 C17 1.416(15) . ?
C17 C18 1.326(13) . ?
C17 H17A 0.93 . ?
C18 C19 1.409(13) . ?
C18 H18A 0.93 . ?
C19 C23 1.388(11) . ?
C19 C20 1.395(12) . ?
C20 C21 1.334(12) . ?
C20 H20A 0.93 . ?
C21 C22 1.397(11) . ?
C21 H21A 0.93 . ?
C22 H22A 0.93 . ?
C23 C24 1.417(11) . ?
C25 C26 1.384(13) . ?
C25 H25A 0.93 . ?
C26 C27 1.356(14) . ?
C26 H26A 0.93 . ?
C27 C28 1.399(13) . ?
C27 H27A 0.93 . ?
C28 C36 1.401(12) . ?
C28 C29 1.438(14) . ?
C29 C30 1.314(15) . ?
C29 H29A 0.93 . ?
C30 C31 1.414(15) . ?
C30 H30A 0.93 . ?
C31 C32 1.382(14) . ?
C31 C35 1.420(12) . ?
C32 C33 1.336(14) . ?
C32 H32A 0.93 . ?
C33 C34 1.390(11) . ?
C33 H33A 0.93 . ?
C34 H34A 0.93 . ?
C35 C36 1.413(11) . ?
C37 C38 1.387(13) . ?
C37 H37A 0.93 . ?
C38 C39 1.341(18) . ?
C38 H38A 0.93 . ?
C39 C40 1.369(18) . ?
C39 H39A 0.93 . ?
C40 C41 1.43(2) . ?
C40 C48 1.457(14) . ?
C41 C42 1.35(2) . ?
C41 H41A 0.93 . ?
C42 C43 1.44(2) . ?
C42 H42A 0.93 . ?
C43 C47 1.380(15) . ?
C43 C44 1.395(17) . ?
C44 C45 1.374(17) . ?
C44 H44A 0.93 . ?
C45 C46 1.403(14) . ?
C45 H45A 0.93 . ?
C46 H46A 0.93 . ?
C47 C48 1.420(12) . ?
