#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:10:57 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/81/7248171.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_7248171
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             2022-03-10T09:55:47-00:00
_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                   12.4723(8)
_cell_length_b                   20.1964(10)
_cell_length_c                   22.0456(11)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.87
_cell_measurement_theta_min      2.22
_cell_volume                     5553.2(5)
_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 0.996
_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  0.0474
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63103
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_min         2.105
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6662
_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    1.617
_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         0.383
_refine_diff_density_min         -0.58
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 5814 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         16863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0347
_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)+(0.0200P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0629
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.99
_reflns_number_gt                14609
_reflns_number_total             16863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00104d2.cif
_cod_data_source_block           CoLaPhen_3MeCN_150K
_cod_depositor_comments
'Adding full bibliography for 7248144--7248174.cif.'
_cod_database_code               7248171
_shelx_estimated_absorpt_t_min   0.74
_shelx_estimated_absorpt_t_max   0.804
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(2) 0.55436(2) 0.52033(2) 0.01842(4) Uani 1 1 d . . . . .
Co1 Co 0.24525(4) 0.47843(2) 0.25319(2) 0.01838(10) Uani 1 1 d . . . . .
O1 O 0.5378(2) 0.53712(12) 0.41053(11) 0.0240(6) Uani 1 1 d . . . . .
O2 O 0.6846(2) 0.59395(14) 0.40925(12) 0.0263(6) Uani 1 1 d . . . . .
O3 O 0.5995(2) 0.57422(14) 0.32480(11) 0.0330(7) Uani 1 1 d . . . . .
O4 O 0.52653(19) 0.66200(12) 0.48074(14) 0.0276(5) Uani 1 1 d . . . . .
O5 O 0.6888(2) 0.68042(12) 0.51182(12) 0.0273(6) Uani 1 1 d . . . . .
O6 O 0.5907(2) 0.76190(12) 0.47852(15) 0.0397(7) Uani 1 1 d . . . . .
O7 O 0.5519(2) 0.63731(14) 0.60906(13) 0.0318(7) Uani 1 1 d . . . . .
O8 O 0.7108(2) 0.59656(14) 0.62169(12) 0.0271(6) Uani 1 1 d . . . . .
O9 O 0.6485(3) 0.66792(15) 0.68652(13) 0.0435(8) Uani 1 1 d . . . . .
O10 O 0.5447(2) 0.49647(14) 0.62228(12) 0.0283(6) Uani 1 1 d . . . . .
O11 O 0.6873(2) 0.45143(15) 0.58433(11) 0.0276(6) Uani 1 1 d . . . . .
O12 O 0.6090(3) 0.40636(15) 0.66243(13) 0.0437(8) Uani 1 1 d . . . . .
O13 O 0.41271(18) 0.54711(13) 0.52073(12) 0.0264(5) Uani 1 1 d . . . . .
O14 O 0.48670(19) 0.45142(13) 0.50578(11) 0.0256(5) Uani 1 1 d . . . . .
O15 O 0.3129(2) 0.46119(15) 0.50368(13) 0.0388(8) Uani 1 1 d . . . . .
N7 N 0.7243(2) 0.45681(15) 0.45448(13) 0.0207(6) Uani 1 1 d . . . . .
N8 N 0.8417(2) 0.55081(15) 0.51570(13) 0.0215(6) Uani 1 1 d . . . . .
N9 N 0.6068(2) 0.56883(14) 0.38043(13) 0.0215(6) Uani 1 1 d . . . . .
N10 N 0.6019(3) 0.70257(15) 0.49025(13) 0.0259(7) Uani 1 1 d . . . . .
N11 N 0.6371(3) 0.63508(16) 0.63991(14) 0.0274(7) Uani 1 1 d . . . . .
N12 N 0.6124(3) 0.45077(17) 0.62419(13) 0.0270(6) Uani 1 1 d . . . . .
N13 N 0.4020(2) 0.48580(16) 0.50986(13) 0.0243(7) Uani 1 1 d . . . . .
N1 N 0.2835(2) 0.39757(15) 0.31001(13) 0.0221(6) Uani 1 1 d . . . . .
N2 N 0.2280(2) 0.39691(15) 0.19259(13) 0.0211(6) Uani 1 1 d . . . . .
N3 N 0.4122(2) 0.48614(15) 0.22910(14) 0.0239(7) Uani 1 1 d . . . . .
N4 N 0.2426(2) 0.55394(17) 0.18596(13) 0.0247(6) Uani 1 1 d . . . . .
N5 N 0.0804(2) 0.48535(14) 0.27594(13) 0.0186(6) Uani 1 1 d . . . . .
N6 N 0.2463(2) 0.55230(16) 0.32234(12) 0.0201(5) Uani 1 1 d . . . . .
C1 C 0.3145(3) 0.3992(2) 0.36768(17) 0.0286(9) Uani 1 1 d . . . . .
H1A H 0.30813 0.439802 0.389206 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3559(4) 0.3446(2) 0.39803(19) 0.0376(11) Uani 1 1 d . . . . .
H2A H 0.377131 0.347935 0.439308 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3656(4) 0.2858(2) 0.36747(19) 0.0447(12) Uani 1 1 d . . . . .
H3A H 0.395696 0.248287 0.38716 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3310(4) 0.2811(2) 0.3067(2) 0.0362(10) Uani 1 1 d . . . . .
C5 C 0.3349(4) 0.2215(2) 0.2716(2) 0.0466(13) Uani 1 1 d . . . . .
H5A H 0.361626 0.182124 0.289623 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3015(4) 0.2201(2) 0.2135(2) 0.0416(11) Uani 1 1 d . . . . .
H6A H 0.303401 0.179538 0.191676 0.05 Uiso 1 1 calc R U . . .
C7 C 0.2630(3) 0.27883(19) 0.18427(18) 0.0299(9) Uani 1 1 d . . . . .
C8 C 0.2297(3) 0.2808(2) 0.12321(18) 0.0305(9) Uani 1 1 d . . . . .
H8A H 0.230722 0.241784 0.099165 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1957(3) 0.3399(2) 0.09883(18) 0.0300(9) Uani 1 1 d . . . . .
H9A H 0.171775 0.342024 0.057968 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1969(3) 0.3966(2) 0.13493(17) 0.0257(8) Uani 1 1 d . . . . .
H10A H 0.17426 0.437245 0.117355 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2597(3) 0.33817(18) 0.21715(17) 0.0228(7) Uani 1 1 d . . . . .
C12 C 0.2919(3) 0.33898(19) 0.27979(18) 0.0255(8) Uani 1 1 d . . . . .
C13 C 0.4945(3) 0.4502(2) 0.2485(2) 0.0329(9) Uani 1 1 d . . . . .
H13A H 0.48193 0.417896 0.278957 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5986(3) 0.4577(2) 0.2263(2) 0.0423(12) Uani 1 1 d . . . . .
H14A H 0.655014 0.430325 0.240908 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6181(4) 0.5045(2) 0.1836(2) 0.0433(11) Uani 1 1 d . . . . .
H15A H 0.688633 0.510206 0.168242 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5346(3) 0.5443(2) 0.16224(19) 0.0343(10) Uani 1 1 d . . . . .
C17 C 0.5490(4) 0.5945(2) 0.1176(2) 0.0445(13) Uani 1 1 d . . . . .
H17A H 0.618723 0.603116 0.102068 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4651(4) 0.6296(2) 0.0972(2) 0.0443(13) Uani 1 1 d . . . . .
H18A H 0.477066 0.662971 0.06761 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3569(4) 0.6182(2) 0.11875(18) 0.0367(11) Uani 1 1 d . . . . .
C20 C 0.2665(5) 0.6520(2) 0.0989(2) 0.0469(13) Uani 1 1 d . . . . .
H20A H 0.273561 0.685672 0.069014 0.056 Uiso 1 1 calc R U . . .
C21 C 0.1673(4) 0.6375(2) 0.1219(2) 0.0455(13) Uani 1 1 d . . . . .
H21A H 0.105623 0.660858 0.108438 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1586(4) 0.5874(2) 0.16549(19) 0.0325(10) Uani 1 1 d . . . . .
H22A H 0.08959 0.577048 0.181107 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3415(3) 0.56933(18) 0.16316(17) 0.0255(9) Uani 1 1 d . . . . .
C24 C 0.4311(3) 0.53256(19) 0.18563(18) 0.0270(9) Uani 1 1 d . . . . .
C25 C -0.0008(3) 0.4501(2) 0.25396(17) 0.0241(7) Uani 1 1 d . . . . .
H25A H 0.014423 0.414519 0.227154 0.029 Uiso 1 1 calc R U . . .
C26 C -0.1078(3) 0.46336(19) 0.26868(16) 0.0284(9) Uani 1 1 d . . . . .
H26A H -0.163681 0.437104 0.252017 0.034 Uiso 1 1 calc R U . . .
C27 C -0.1313(3) 0.51441(19) 0.30727(17) 0.0292(8) Uani 1 1 d . . . . .
H27A H -0.203795 0.524554 0.316699 0.035 Uiso 1 1 calc R U . . .
C28 C -0.0475(3) 0.5518(2) 0.33293(15) 0.0220(7) Uani 1 1 d . . . . .
C29 C -0.0639(3) 0.60494(19) 0.37511(17) 0.0263(8) Uani 1 1 d . . . . .
H29A H -0.134788 0.616915 0.386469 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0201(3) 0.63813(19) 0.39886(17) 0.0258(8) Uani 1 1 d . . . . .
H30A H 0.007251 0.673466 0.426351 0.031 Uiso 1 1 calc R U . . .
C31 C 0.1285(3) 0.62119(17) 0.38347(15) 0.0235(7) Uani 1 1 d . . . . .
C32 C 0.2191(3) 0.6519(2) 0.40910(17) 0.0273(9) Uani 1 1 d . . . . .
H32A H 0.210792 0.68587 0.438506 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3193(3) 0.6323(2) 0.39132(18) 0.0295(9) Uani 1 1 d . . . . .
H33A H 0.381242 0.652046 0.408749 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3295(3) 0.5829(2) 0.34702(18) 0.0261(8) Uani 1 1 d . . . . .
H34A H 0.399452 0.570716 0.334102 0.031 Uiso 1 1 calc R U . . .
C35 C 0.1465(3) 0.57066(17) 0.34098(15) 0.0200(8) Uani 1 1 d . . . . .
C36 C 0.0576(3) 0.53507(17) 0.31535(16) 0.0196(7) Uani 1 1 d . . . . .
C37 C 0.6705(3) 0.41169(19) 0.42317(17) 0.0261(8) Uani 1 1 d . . . . .
H37A H 0.594514 0.415149 0.422156 0.031 Uiso 1 1 calc R U . . .
C38 C 0.7179(3) 0.3595(2) 0.39165(18) 0.0298(9) Uani 1 1 d . . . . .
H38A H 0.675143 0.328912 0.369589 0.036 Uiso 1 1 calc R U . . .
C39 C 0.8266(3) 0.3532(2) 0.39307(18) 0.0293(9) Uani 1 1 d . . . . .
H39A H 0.860604 0.317731 0.372362 0.035 Uiso 1 1 calc R U . . .
C40 C 0.8882(3) 0.39976(17) 0.42544(16) 0.0245(8) Uani 1 1 d . . . . .
C41 C 1.0031(3) 0.3965(2) 0.42706(19) 0.0304(9) Uani 1 1 d . . . . .
H41A H 1.039369 0.362108 0.405938 0.036 Uiso 1 1 calc R U . . .
C42 C 1.0598(3) 0.4418(2) 0.45837(17) 0.0288(8) Uani 1 1 d . . . . .
H42A H 1.135797 0.438573 0.459562 0.035 Uiso 1 1 calc R U . . .
C43 C 1.0077(3) 0.49472(17) 0.48987(15) 0.0218(7) Uani 1 1 d . . . . .
C44 C 1.0662(3) 0.54258(16) 0.52257(18) 0.0248(7) Uani 1 1 d . . . . .
H44A H 1.141926 0.539381 0.526066 0.03 Uiso 1 1 calc R U . . .
C45 C 1.0121(3) 0.59341(19) 0.54900(17) 0.0262(8) Uani 1 1 d . . . . .
H45A H 1.04991 0.626606 0.570801 0.031 Uiso 1 1 calc R U . . .
C46 C 0.9001(3) 0.59644(18) 0.54382(17) 0.0243(8) Uani 1 1 d . . . . .
H46A H 0.864037 0.633155 0.561406 0.029 Uiso 1 1 calc R U . . .
C47 C 0.8951(3) 0.49986(16) 0.48844(15) 0.0202(7) Uani 1 1 d . . . . .
C48 C 0.8341(3) 0.45114(18) 0.45569(15) 0.0204(7) Uani 1 1 d . . . . .
N14 N 0.4687(5) 0.2601(2) 0.5086(2) 0.0735(17) Uani 1 1 d . . . . .
N15 N 0.4336(4) 0.7178(2) 0.8240(2) 0.0611(13) Uani 1 1 d . . . . .
N16 N 0.3644(8) 0.7419(4) 0.2220(3) 0.163(4) Uani 1 1 d . . . . .
C49 C 0.5513(6) 0.2752(3) 0.5253(2) 0.0618(18) Uani 1 1 d . . . . .
C50 C 0.6579(6) 0.2934(3) 0.5469(2) 0.071(2) Uani 1 1 d . . . . .
H50A H 0.669745 0.274113 0.587121 0.107 Uiso 1 1 calc R U . . .
H50B H 0.663335 0.341757 0.54949 0.107 Uiso 1 1 calc R U . . .
H50C H 0.712088 0.276657 0.518635 0.107 Uiso 1 1 calc R U . . .
C51 C 0.4723(4) 0.7485(2) 0.7874(2) 0.0425(11) Uani 1 1 d . . . . .
C52 C 0.5204(6) 0.7881(3) 0.7404(3) 0.075(2) Uani 1 1 d . . . . .
H52A H 0.48736 0.83214 0.740088 0.113 Uiso 1 1 calc R U . . .
H52B H 0.509231 0.766757 0.70099 0.113 Uiso 1 1 calc R U . . .
H52C H 0.597508 0.792456 0.748118 0.113 Uiso 1 1 calc R U . . .
C53 C 0.3881(6) 0.7595(3) 0.2675(3) 0.078(2) Uani 1 1 d . . . . .
C54 C 0.4182(5) 0.7836(3) 0.3263(2) 0.0648(17) Uani 1 1 d . . . . .
H54A H 0.48299 0.810773 0.322671 0.097 Uiso 1 1 calc R U . . .
H54B H 0.432286 0.746108 0.353286 0.097 Uiso 1 1 calc R U . . .
H54C H 0.359788 0.810506 0.342951 0.097 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 O4 66.17(8) . . ?
O13 La1 O8 115.83(8) . . ?
O4 La1 O8 101.80(9) . . ?
O13 La1 O11 105.25(8) . . ?
O4 La1 O11 165.61(8) . . ?
O8 La1 O11 70.82(9) . . ?
O13 La1 O1 66.58(8) . . ?
O4 La1 O1 68.15(8) . . ?
O8 La1 O1 168.29(8) . . ?
O11 La1 O1 120.31(8) . . ?
O13 La1 O5 111.34(8) . . ?
O4 La1 O5 48.16(7) . . ?
O8 La1 O5 67.78(8) . . ?
O11 La1 O5 133.38(8) . . ?
O1 La1 O5 100.55(8) . . ?
O13 La1 O2 108.08(8) . . ?
O4 La1 O2 65.40(9) . . ?
O8 La1 O2 123.51(8) . . ?
O11 La1 O2 129.00(8) . . ?
O1 La1 O2 47.63(8) . . ?
O5 La1 O2 64.18(8) . . ?
O13 La1 O14 48.17(8) . . ?
O4 La1 O14 108.43(8) . . ?
O8 La1 O14 127.84(8) . . ?
O11 La1 O14 69.51(8) . . ?
O1 La1 O14 62.91(7) . . ?
O5 La1 O14 156.53(8) . . ?
O2 La1 O14 107.62(8) . . ?
O13 La1 O10 67.60(8) . . ?
O4 La1 O10 118.19(9) . . ?
O8 La1 O10 65.54(8) . . ?
O11 La1 O10 47.72(8) . . ?
O1 La1 O10 123.95(8) . . ?
O5 La1 O10 125.25(8) . . ?
O2 La1 O10 170.31(8) . . ?
O14 La1 O10 62.88(8) . . ?
O13 La1 O7 73.25(8) . . ?
O4 La1 O7 65.42(9) . . ?
O8 La1 O7 47.65(8) . . ?
O11 La1 O7 101.53(8) . . ?
O1 La1 O7 127.50(8) . . ?
O5 La1 O7 64.28(8) . . ?
O2 La1 O7 124.37(9) . . ?
O14 La1 O7 111.12(8) . . ?
O10 La1 O7 63.60(9) . . ?
O13 La1 N8 174.91(8) . . ?
O4 La1 N8 117.46(8) . . ?
O8 La1 N8 67.61(9) . . ?
O11 La1 N8 71.95(8) . . ?
O1 La1 N8 110.87(8) . . ?
O5 La1 N8 73.23(8) . . ?
O2 La1 N8 71.54(8) . . ?
O14 La1 N8 126.86(8) . . ?
O10 La1 N8 111.95(9) . . ?
O7 La1 N8 111.30(9) . . ?
O13 La1 N7 115.09(8) . . ?
O4 La1 N7 128.71(9) . . ?
O8 La1 N7 118.76(9) . . ?
O11 La1 N7 64.91(8) . . ?
O1 La1 N7 67.09(8) . . ?
O5 La1 N7 119.71(8) . . ?
O2 La1 N7 66.36(8) . . ?
O14 La1 N7 71.12(8) . . ?
O10 La1 N7 107.00(8) . . ?
O7 La1 N7 165.10(9) . . ?
N8 La1 N7 59.95(9) . . ?
N1 Co1 N5 97.44(12) . . ?
N1 Co1 N4 166.17(12) . . ?
N5 Co1 N4 95.88(12) . . ?
N1 Co1 N2 78.30(11) . . ?
N5 Co1 N2 95.83(11) . . ?
N4 Co1 N2 96.64(11) . . ?
N1 Co1 N6 96.63(11) . . ?
N5 Co1 N6 77.94(11) . . ?
N4 Co1 N6 89.81(11) . . ?
N2 Co1 N6 171.50(12) . . ?
N1 Co1 N3 89.08(12) . . ?
N5 Co1 N3 172.05(12) . . ?
N4 Co1 N3 77.97(12) . . ?
N2 Co1 N3 89.93(11) . . ?
N6 Co1 N3 96.86(11) . . ?
N9 O1 La1 98.23(19) . . ?
N9 O2 La1 96.58(19) . . ?
N10 O4 La1 98.33(19) . . ?
N10 O5 La1 95.47(19) . . ?
N11 O7 La1 95.5(2) . . ?
N11 O8 La1 99.3(2) . . ?
N12 O10 La1 96.1(2) . . ?
N12 O11 La1 98.5(2) . . ?
N13 O13 La1 99.17(18) . . ?
N13 O14 La1 95.2(2) . . ?
C37 N7 C48 117.2(3) . . ?
C37 N7 La1 122.0(2) . . ?
C48 N7 La1 120.7(2) . . ?
C46 N8 C47 117.5(3) . . ?
C46 N8 La1 120.8(2) . . ?
C47 N8 La1 121.6(2) . . ?
O3 N9 O1 121.1(3) . . ?
O3 N9 O2 121.4(3) . . ?
O1 N9 O2 117.5(3) . . ?
O6 N10 O5 121.3(3) . . ?
O6 N10 O4 120.7(3) . . ?
O5 N10 O4 118.0(3) . . ?
O9 N11 O7 121.9(3) . . ?
O9 N11 O8 120.7(3) . . ?
O7 N11 O8 117.5(3) . . ?
O12 N12 O10 122.5(3) . . ?
O12 N12 O11 120.1(4) . . ?
O10 N12 O11 117.4(3) . . ?
O15 N13 O14 121.7(3) . . ?
O15 N13 O13 120.9(3) . . ?
O14 N13 O13 117.4(3) . . ?
C1 N1 C12 117.9(3) . . ?
C1 N1 Co1 127.8(3) . . ?
C12 N1 Co1 113.5(2) . . ?
C10 N2 C11 117.5(3) . . ?
C10 N2 Co1 129.2(3) . . ?
C11 N2 Co1 113.2(2) . . ?
C13 N3 C24 117.9(3) . . ?
C13 N3 Co1 129.0(3) . . ?
C24 N3 Co1 113.0(3) . . ?
C22 N4 C23 118.1(4) . . ?
C22 N4 Co1 128.0(3) . . ?
C23 N4 Co1 113.9(3) . . ?
C25 N5 C36 118.0(3) . . ?
C25 N5 Co1 128.1(2) . . ?
C36 N5 Co1 113.8(2) . . ?
C34 N6 C35 117.7(3) . . ?
C34 N6 Co1 128.7(3) . . ?
C35 N6 Co1 113.6(2) . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C12 C4 C3 117.0(4) . . ?
C12 C4 C5 119.0(4) . . ?
C3 C4 C5 124.1(4) . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C11 C7 C8 117.5(4) . . ?
C11 C7 C6 119.0(4) . . ?
C8 C7 C6 123.5(4) . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
N2 C10 C9 123.5(4) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
N2 C11 C7 123.2(3) . . ?
N2 C11 C12 116.9(3) . . ?
C7 C11 C12 119.9(3) . . ?
N1 C12 C4 123.1(4) . . ?
N1 C12 C11 117.2(3) . . ?
C4 C12 C11 119.7(4) . . ?
N3 C13 C14 123.3(4) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C24 117.5(4) . . ?
C15 C16 C17 123.2(4) . . ?
C24 C16 C17 119.3(4) . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 122.2(4) . . ?
C17 C18 H18A 118.9 . . ?
C19 C18 H18A 118.9 . . ?
C20 C19 C23 117.0(4) . . ?
C20 C19 C18 125.1(4) . . ?
C23 C19 C18 117.9(4) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 118.7(5) . . ?
C20 C21 H21A 120.7 . . ?
C22 C21 H21A 120.7 . . ?
N4 C22 C21 122.7(4) . . ?
N4 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
N4 C23 C19 122.7(4) . . ?
N4 C23 C24 117.3(3) . . ?
C19 C23 C24 120.0(4) . . ?
N3 C24 C16 122.2(4) . . ?
N3 C24 C23 117.8(3) . . ?
C16 C24 C23 120.0(4) . . ?
N5 C25 C26 122.7(4) . . ?
N5 C25 H25A 118.7 . . ?
C26 C25 H25A 118.7 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C36 116.9(4) . . ?
C27 C28 C29 123.8(3) . . ?
C36 C28 C29 119.4(3) . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 121.4(4) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
C35 C31 C32 117.4(4) . . ?
C35 C31 C30 118.8(4) . . ?
C32 C31 C30 123.8(3) . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C32 C33 C34 119.2(4) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
N6 C34 C33 123.2(4) . . ?
N6 C34 H34A 118.4 . . ?
C33 C34 H34A 118.4 . . ?
N6 C35 C31 123.0(3) . . ?
N6 C35 C36 116.8(3) . . ?
C31 C35 C36 120.2(3) . . ?
N5 C36 C28 123.2(3) . . ?
N5 C36 C35 117.4(3) . . ?
C28 C36 C35 119.3(3) . . ?
N7 C37 C38 124.4(4) . . ?
N7 C37 H37A 117.8 . . ?
C38 C37 H37A 117.8 . . ?
C39 C38 C37 118.8(4) . . ?
C39 C38 H38A 120.6 . . ?
C37 C38 H38A 120.6 . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 H39A 120.2 . . ?
C40 C39 H39A 120.2 . . ?
C48 C40 C39 118.1(4) . . ?
C48 C40 C41 120.1(3) . . ?
C39 C40 C41 121.8(4) . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C41 C42 C43 121.2(3) . . ?
C41 C42 H42A 119.4 . . ?
C43 C42 H42A 119.4 . . ?
C47 C43 C44 118.5(3) . . ?
C47 C43 C42 119.8(3) . . ?
C44 C43 C42 121.7(3) . . ?
C45 C44 C43 118.7(3) . . ?
C45 C44 H44A 120.6 . . ?
C43 C44 H44A 120.6 . . ?
C44 C45 C46 119.5(3) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
N8 C46 C45 123.6(3) . . ?
N8 C46 H46A 118.2 . . ?
C45 C46 H46A 118.2 . . ?
N8 C47 C43 122.1(3) . . ?
N8 C47 C48 118.6(3) . . ?
C43 C47 C48 119.2(3) . . ?
N7 C48 C40 122.0(3) . . ?
N7 C48 C47 118.7(3) . . ?
C40 C48 C47 119.3(3) . . ?
N14 C49 C50 179.0(6) . . ?
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 179.3(6) . . ?
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 178.9(8) . . ?
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 2.612(2) . ?
La1 O4 2.626(2) . ?
La1 O8 2.637(3) . ?
La1 O11 2.642(3) . ?
La1 O1 2.660(3) . ?
La1 O5 2.686(3) . ?
La1 O2 2.692(3) . ?
La1 O14 2.695(3) . ?
La1 O10 2.710(3) . ?
La1 O7 2.719(3) . ?
La1 N8 2.746(3) . ?
La1 N7 2.761(3) . ?
Co1 N1 2.113(3) . ?
Co1 N5 2.121(3) . ?
Co1 N4 2.127(3) . ?
Co1 N2 2.131(3) . ?
Co1 N6 2.133(3) . ?
Co1 N3 2.154(3) . ?
O1 N9 1.262(4) . ?
O2 N9 1.266(4) . ?
O3 N9 1.235(4) . ?
O4 N10 1.265(4) . ?
O5 N10 1.265(4) . ?
O6 N10 1.234(4) . ?
O7 N11 1.263(4) . ?
O8 N11 1.270(4) . ?
O9 N11 1.231(4) . ?
O10 N12 1.251(4) . ?
O11 N12 1.283(4) . ?
O12 N12 1.232(4) . ?
O13 N13 1.268(4) . ?
O14 N13 1.268(4) . ?
O15 N13 1.224(4) . ?
N7 C37 1.326(5) . ?
N7 C48 1.375(4) . ?
N8 C46 1.328(4) . ?
N8 C47 1.365(4) . ?
N1 C1 1.329(5) . ?
N1 C12 1.362(5) . ?
N2 C10 1.329(5) . ?
N2 C11 1.363(4) . ?
N3 C13 1.328(5) . ?
N3 C24 1.361(5) . ?
N4 C22 1.327(5) . ?
N4 C23 1.368(5) . ?
N5 C25 1.329(4) . ?
N5 C36 1.358(4) . ?
N6 C34 1.324(5) . ?
N6 C35 1.363(4) . ?
C1 C2 1.390(5) . ?
C1 H1A 0.95 . ?
C2 C3 1.371(6) . ?
C2 H2A 0.95 . ?
C3 C4 1.410(6) . ?
C3 H3A 0.95 . ?
C4 C12 1.399(5) . ?
C4 C5 1.432(6) . ?
C5 C6 1.346(6) . ?
C5 H5A 0.95 . ?
C6 C7 1.434(6) . ?
C6 H6A 0.95 . ?
C7 C11 1.401(5) . ?
C7 C8 1.409(6) . ?
C8 C9 1.376(6) . ?
C8 H8A 0.95 . ?
C9 C10 1.395(5) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.438(5) . ?
C13 C14 1.396(5) . ?
C13 H13A 0.95 . ?
C14 C15 1.356(6) . ?
C14 H14A 0.95 . ?
C15 C16 1.399(6) . ?
C15 H15A 0.95 . ?
C16 C24 1.410(5) . ?
C16 C17 1.424(7) . ?
C17 C18 1.342(7) . ?
C17 H17A 0.95 . ?
C18 C19 1.449(6) . ?
C18 H18A 0.95 . ?
C19 C20 1.390(7) . ?
C19 C23 1.404(5) . ?
C20 C21 1.369(7) . ?
C20 H20A 0.95 . ?
C21 C22 1.399(6) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.431(6) . ?
C25 C26 1.399(5) . ?
C25 H25A 0.95 . ?
C26 C27 1.368(5) . ?
C26 H26A 0.95 . ?
C27 C28 1.408(5) . ?
C27 H27A 0.95 . ?
C28 C36 1.409(5) . ?
C28 C29 1.435(5) . ?
C29 C30 1.350(5) . ?
C29 H29A 0.95 . ?
C30 C31 1.435(5) . ?
C30 H30A 0.95 . ?
C31 C35 1.403(5) . ?
C31 C32 1.407(5) . ?
C32 C33 1.367(5) . ?
C32 H32A 0.95 . ?
C33 C34 1.403(6) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.437(5) . ?
C37 C38 1.394(5) . ?
C37 H37A 0.95 . ?
C38 C39 1.363(5) . ?
C38 H38A 0.95 . ?
C39 C40 1.408(5) . ?
C39 H39A 0.95 . ?
C40 C48 1.406(5) . ?
C40 C41 1.435(6) . ?
C41 C42 1.348(6) . ?
C41 H41A 0.95 . ?
C42 C43 1.431(5) . ?
C42 H42A 0.95 . ?
C43 C47 1.409(5) . ?
C43 C44 1.409(5) . ?
C44 C45 1.359(5) . ?
C44 H44A 0.95 . ?
C45 C46 1.403(5) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?
C47 C48 1.438(5) . ?
N14 C49 1.137(8) . ?
N15 C51 1.126(6) . ?
N16 C53 1.105(7) . ?
C49 C50 1.459(9) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 C52 1.442(7) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.433(8) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
