#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:26:59 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059761.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_7059761
loop_
_publ_author_name
'Ahmed, Zubair'
'Mahiya, Kuldeep'
'Iftikhar, Khalid'
_publ_section_title
;
 Structures and pure near-infrared photophysics of erbium and
 ytterbium(iii) complexes incorporating fluorinated β-diketone and
 neutral unidentate ligands
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13172
_journal_page_last               13181
_journal_paper_doi               10.1039/D0NJ02059A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C36 H21 F18 La N6 O6'
_chemical_formula_sum            'C36 H21 F18 La N6 O6'
_chemical_formula_weight         1114.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-23 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.534(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.054(5)
_cell_length_b                   19.151(5)
_cell_length_c                   19.508(5)
_cell_measurement_reflns_used    7744
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     4396(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2005)'
_computing_data_collection       'Apex2 (Bruker AXS, 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2005)'
_computing_molecular_graphics    Mercury
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS-2018/3
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'Kappa 4-circle goniometry'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.223
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         7744
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0405P)²+2.6226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6218
_reflns_number_total             7744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02059a2.cif
_cod_data_source_block           '[La(hfaa)3(Hind)3]'
_cod_depositor_comments
;Adding full bibliography for 7059760--7059761.cif.

 Adding full bibliography for 7059760--7059761.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059761
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.898
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C 0.7830(3) 0.31200(18) 0.6377(2) 0.0737(9) Uani 1 1 d . . . . .
H1 H 0.825813 0.271635 0.637529 0.088 Uiso 1 1 calc R U . . .
C2 C 0.7304(3) 0.42241(18) 0.62999(18) 0.0679(8) Uani 1 1 d . . . . .
C3 C 0.7343(4) 0.4945(2) 0.6205(2) 0.0904(12) Uani 1 1 d . . . . .
H3 H 0.673250 0.523214 0.623499 0.108 Uiso 1 1 calc R U . . .
C4 C 0.9228(4) 0.4788(2) 0.6015(3) 0.1028(14) Uani 1 1 d . . . . .
H4 H 0.988211 0.499118 0.592373 0.123 Uiso 1 1 calc R U . . .
C5 C 0.8317(5) 0.5205(2) 0.6067(2) 0.0998(14) Uani 1 1 d . . . . .
H5 H 0.837323 0.568400 0.600495 0.120 Uiso 1 1 calc R U . . .
C6 C 0.9185(4) 0.4081(2) 0.6094(2) 0.0938(12) Uani 1 1 d . . . . .
H6 H 0.979363 0.379874 0.605035 0.113 Uiso 1 1 calc R U . . .
C7 C 0.8201(3) 0.37936(18) 0.62432(18) 0.0668(8) Uani 1 1 d . . . . .
C8 C 0.7908(3) 0.20611(19) 0.84738(19) 0.0729(9) Uani 1 1 d . . . . .
H8 H 0.747689 0.233259 0.871372 0.088 Uiso 1 1 calc R U . . .
C9 C 0.9300(3) 0.14317(19) 0.8244(2) 0.0704(9) Uani 1 1 d . . . . .
C10 C 1.0323(4) 0.1076(2) 0.8346(3) 0.1013(14) Uani 1 1 d . . . . .
H10 H 1.053035 0.082165 0.798768 0.122 Uiso 1 1 calc R U . . .
C11 C 1.1008(4) 0.1117(3) 0.8998(4) 0.1232(19) Uani 1 1 d . . . . .
H11 H 1.170070 0.088330 0.908785 0.148 Uiso 1 1 calc R U . . .
C12 C 1.0703(5) 0.1493(3) 0.9529(3) 0.132(2) Uani 1 1 d . . . . .
H12 H 1.120426 0.151386 0.996385 0.158 Uiso 1 1 calc R U . . .
C13 C 0.9699(4) 0.1835(3) 0.9439(2) 0.1077(15) Uani 1 1 d . . . . .
H13 H 0.950280 0.208447 0.980372 0.129 Uiso 1 1 calc R U . . .
C14 C 0.8966(3) 0.17996(19) 0.87750(18) 0.0721(9) Uani 1 1 d . . . . .
C15 C 0.5911(3) 0.02137(19) 0.70244(18) 0.0752(9) Uani 1 1 d . . . . .
H15 H 0.666967 0.023304 0.699427 0.090 Uiso 1 1 calc R U . . .
C16 C 0.5289(4) -0.04045(19) 0.70165(18) 0.0754(10) Uani 1 1 d D . . . .
C17 C 0.560(2) -0.1126(4) 0.7013(12) 0.087(4) Uani 0.68(5) 1 d D . P A 1
H17 H 0.634088 -0.126256 0.702514 0.104 Uiso 0.68(5) 1 calc R U P A 1
C17A C 0.527(3) -0.1128(9) 0.685(2) 0.087(4) Uani 0.32(5) 1 d D . P A 2
H17A H 0.590387 -0.132455 0.672726 0.104 Uiso 0.32(5) 1 calc R U P A 2
C18 C 0.477(2) -0.1598(6) 0.6991(13) 0.110(5) Uani 0.68(5) 1 d D . P A 1
H18 H 0.493433 -0.207234 0.699140 0.132 Uiso 0.68(5) 1 calc R U P A 1
C18A C 0.438(4) -0.1534(13) 0.687(3) 0.110(5) Uani 0.32(5) 1 d D . P A 2
H18A H 0.440233 -0.199779 0.673034 0.132 Uiso 0.32(5) 1 calc R U P A 2
C19 C 0.365(3) -0.1378(8) 0.697(2) 0.131(5) Uani 0.68(5) 1 d D . P A 1
H19 H 0.307710 -0.171320 0.690846 0.157 Uiso 0.68(5) 1 calc R U P A 1
C19A C 0.342(5) -0.1288(17) 0.709(5) 0.131(5) Uani 0.32(5) 1 d D . P A 2
H19A H 0.289609 -0.160154 0.720304 0.157 Uiso 0.32(5) 1 calc R U P A 2
C20 C 0.336(2) -0.0690(10) 0.703(3) 0.128(6) Uani 0.68(5) 1 d D . P A 1
H20 H 0.261888 -0.056012 0.704689 0.154 Uiso 0.68(5) 1 calc R U P A 1
C20A C 0.325(4) -0.0576(18) 0.714(7) 0.128(6) Uani 0.32(5) 1 d D . P A 2
H20A H 0.258612 -0.037437 0.721362 0.154 Uiso 0.32(5) 1 calc R U P A 2
C21 C 0.4222(4) -0.0191(2) 0.7066(2) 0.0845(11) Uani 1 1 d D . . . .
C22 C 0.7829(5) 0.1119(3) 0.5494(3) 0.0897(12) Uani 0.903(5) 1 d D . P B 1
C22A C 0.775(2) 0.1139(17) 0.5416(16) 0.0897(12) Uani 0.097(5) 1 d D . P B 2
C23 C 0.6709(3) 0.13111(16) 0.56883(19) 0.0665(8) Uani 1 1 d D . . . .
C24 C 0.5702(3) 0.1145(2) 0.52283(19) 0.0774(10) Uani 1 1 d . . . . .
H24 H 0.571770 0.087580 0.483414 0.093 Uiso 1 1 calc R U . . .
C25 C 0.4669(3) 0.13741(18) 0.53442(17) 0.0680(9) Uani 1 1 d D . . . .
C26 C 0.3567(4) 0.1108(3) 0.4863(3) 0.0906(12) Uani 0.903(7) 1 d D . P C 1
C26A C 0.3524(19) 0.1161(17) 0.4893(14) 0.0906(12) Uani 0.097(7) 1 d D . P C 2
C27 C 0.2982(9) 0.4014(3) 0.5979(6) 0.1264(19) Uani 0.652(4) 1 d D . P D 1
C27A C 0.3009(16) 0.3953(7) 0.5850(9) 0.1264(19) Uani 0.348(4) 1 d D . P D 2
C28 C 0.3273(3) 0.3284(2) 0.6254(2) 0.0828(11) Uani 1 1 d D . . . .
C29 C 0.2389(3) 0.2842(2) 0.6277(3) 0.1013(14) Uani 1 1 d . . . . .
H29 H 0.165777 0.297986 0.605863 0.122 Uiso 1 1 calc R U . . .
C30 C 0.2534(3) 0.2202(2) 0.6610(2) 0.0849(11) Uani 1 1 d D . . . .
C31 C 0.1460(6) 0.1738(6) 0.6504(5) 0.119(3) Uani 0.738(5) 1 d D . P E 1
C31A C 0.1538(17) 0.1785(14) 0.6791(15) 0.119(3) Uani 0.262(5) 1 d D . P E 2
C32 C 0.5410(3) 0.34094(19) 0.8270(2) 0.0757(10) Uani 1 1 d D . . . .
C33 C 0.5499(6) 0.4199(3) 0.8399(4) 0.1009(15) Uani 0.835(5) 1 d D . P F 1
C33A C 0.536(2) 0.4197(9) 0.8322(15) 0.1009(15) Uani 0.165(5) 1 d D . P F 2
C34 C 0.4898(4) 0.3002(2) 0.8694(2) 0.0889(12) Uani 1 1 d . . . . .
H34 H 0.458680 0.321580 0.903718 0.107 Uiso 1 1 calc R U . . .
C35 C 0.4834(3) 0.2283(2) 0.8625(2) 0.0728(9) Uani 1 1 d D . . . .
C36 C 0.4368(10) 0.1838(5) 0.9157(6) 0.109(2) Uani 0.670(10) 1 d D . P G 1
C36A C 0.4315(19) 0.1959(12) 0.9183(9) 0.109(2) Uani 0.330(10) 1 d D . P G 2
F1 F 0.3050(4) 0.1601(2) 0.4463(3) 0.1512(19) Uani 0.903(7) 1 d D . P C 1
F1A F 0.277(3) 0.163(2) 0.488(2) 0.1512(19) Uani 0.097(7) 1 d D . P C 2
F2 F 0.3733(3) 0.0581(2) 0.44528(17) 0.1122(12) Uani 0.903(7) 1 d D . P C 1
F2A F 0.356(3) 0.104(2) 0.4234(13) 0.1122(12) Uani 0.097(7) 1 d D . P C 2
F3 F 0.2864(4) 0.0876(3) 0.5240(2) 0.1399(17) Uani 0.903(7) 1 d D . P C 1
F3A F 0.326(3) 0.0574(18) 0.515(2) 0.1399(17) Uani 0.097(7) 1 d D . P C 2
F4 F 0.8300(3) 0.16804(17) 0.5289(3) 0.1319(14) Uani 0.903(5) 1 d D . P B 1
F4A F 0.858(2) 0.1536(18) 0.573(2) 0.1304(14) Uani 0.097(5) 1 d D . P B 2
F5 F 0.7742(3) 0.0648(2) 0.4994(3) 0.1505(19) Uani 0.903(5) 1 d D . P B 1
F5A F 0.768(3) 0.121(2) 0.4749(15) 0.1319(14) Uani 0.097(5) 1 d D . P B 2
F6 F 0.8591(3) 0.0883(2) 0.6040(2) 0.1304(14) Uani 0.903(5) 1 d D . P B 1
F6A F 0.803(3) 0.0502(15) 0.562(2) 0.1505(19) Uani 0.097(5) 1 d D . P B 2
F7 F 0.6472(3) 0.44537(17) 0.8350(3) 0.1358(17) Uani 0.835(5) 1 d D . P F 1
F7A F 0.616(2) 0.4376(10) 0.8840(16) 0.1358(17) Uani 0.165(5) 1 d D . P F 2
F8 F 0.4724(5) 0.4514(2) 0.7926(3) 0.163(2) Uani 0.835(5) 1 d D . P F 1
F8A F 0.551(2) 0.4538(10) 0.7780(14) 0.163(2) Uani 0.165(5) 1 d D . P F 2
F9 F 0.5292(7) 0.4396(2) 0.9005(3) 0.184(3) Uani 0.835(5) 1 d D . P F 1
F9A F 0.447(2) 0.4411(13) 0.8529(18) 0.184(3) Uani 0.165(5) 1 d D . P F 2
F10 F 0.3687(6) 0.4242(4) 0.5583(4) 0.150(2) Uani 0.652(4) 1 d D . P D 1
F10A F 0.3893(14) 0.4389(6) 0.6007(9) 0.171(2) Uani 0.348(4) 1 d D . P D 2
F11 F 0.3102(7) 0.4490(3) 0.6499(4) 0.171(2) Uani 0.652(4) 1 d D . P D 1
F11A F 0.2187(12) 0.4274(8) 0.6082(7) 0.156(3) Uani 0.348(4) 1 d D . P D 2
F12 F 0.1962(5) 0.4140(4) 0.5620(4) 0.156(3) Uani 0.652(4) 1 d D . P D 1
F12A F 0.2691(9) 0.3841(5) 0.5176(6) 0.150(2) Uani 0.348(4) 1 d D . P D 2
F13 F 0.0921(4) 0.1644(4) 0.5865(3) 0.184(3) Uani 0.738(5) 1 d D . P E 1
F13A F 0.151(5) 0.1129(14) 0.667(5) 0.194(4) Uani 0.262(5) 1 d D . P E 2
F14 F 0.1698(14) 0.1146(5) 0.6789(15) 0.194(4) Uani 0.738(5) 1 d D . P E 1
F14A F 0.1449(11) 0.1879(9) 0.7412(10) 0.159(3) Uani 0.262(5) 1 d D . P E 2
F15 F 0.0694(5) 0.2029(3) 0.6832(4) 0.159(3) Uani 0.738(5) 1 d D . P E 1
F15A F 0.0604(16) 0.2091(14) 0.6383(12) 0.184(3) Uani 0.262(5) 1 d D . P E 2
F16 F 0.3794(8) 0.1275(5) 0.8888(7) 0.157(4) Uani 0.670(10) 1 d D . P G 1
F16A F 0.3237(19) 0.2110(12) 0.9037(10) 0.168(5) Uani 0.330(10) 1 d D . P G 2
F17 F 0.3617(10) 0.2175(5) 0.9449(6) 0.168(5) Uani 0.670(10) 1 d D . P G 1
F17A F 0.4681(14) 0.2187(7) 0.9819(5) 0.132(5) Uani 0.330(10) 1 d D . P G 2
F18 F 0.5213(6) 0.1573(5) 0.9627(4) 0.168(4) Uani 0.670(10) 1 d D . P G 1
F18A F 0.4367(18) 0.1299(11) 0.9106(16) 0.157(4) Uani 0.330(10) 1 d D . P G 2
La1 La 0.55397(2) 0.21638(2) 0.69838(2) 0.05793(8) Uani 1 1 d . . . . .
N1 N 0.7578(3) 0.18857(17) 0.78146(16) 0.0753(8) Uani 1 1 d . . . . .
N2 N 0.5285(3) 0.07618(16) 0.70797(15) 0.0729(8) Uani 1 1 d . . . . .
N3 N 0.6816(3) 0.31317(15) 0.65036(17) 0.0748(8) Uani 1 1 d . . . . .
N4 N 0.6486(3) 0.38042(15) 0.64518(18) 0.0816(9) Uani 1 1 d . . . . .
H4A H 0.583644 0.394936 0.650812 0.098 Uiso 1 1 calc R U . . .
N5 N 0.8409(3) 0.15017(17) 0.76623(16) 0.0802(8) Uani 1 1 d . . . . .
H5A H 0.839726 0.132045 0.725752 0.096 Uiso 1 1 calc R U . . .
N6 N 0.4258(3) 0.05183(17) 0.71074(19) 0.0903(10) Uani 1 1 d . . . . .
H6A H 0.369081 0.077648 0.714654 0.108 Uiso 1 1 calc R U . . .
O1 O 0.4506(2) 0.17859(13) 0.58038(12) 0.0752(6) Uani 1 1 d . . . . .
O2 O 0.68327(19) 0.16015(12) 0.62734(12) 0.0702(6) Uani 1 1 d . . . . .
O3 O 0.4304(2) 0.31776(13) 0.64727(14) 0.0792(7) Uani 1 1 d . . . . .
O4 O 0.3434(2) 0.19402(14) 0.69436(14) 0.0782(6) Uani 1 1 d . . . . .
O5 O 0.5849(2) 0.32100(13) 0.77890(14) 0.0860(7) Uani 1 1 d . . . . .
O6 O 0.5163(2) 0.19168(13) 0.81855(12) 0.0754(6) 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
N3 C1 C7 111.7(3) . . ?
N3 C1 H1 124.2 . . ?
C7 C1 H1 124.2 . . ?
N4 C2 C7 106.4(3) . . ?
N4 C2 C3 131.6(4) . . ?
C7 C2 C3 122.0(4) . . ?
C5 C3 C2 116.4(4) . . ?
C5 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
C6 C4 C5 121.0(4) . . ?
C6 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C3 C5 C4 122.7(4) . . ?
C3 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C4 C6 C7 118.1(4) . . ?
C4 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C2 C7 C6 119.8(3) . . ?
C2 C7 C1 104.2(3) . . ?
C6 C7 C1 136.0(4) . . ?
N1 C8 C14 112.5(3) . . ?
N1 C8 H8 123.7 . . ?
C14 C8 H8 123.7 . . ?
C14 C9 C10 122.5(4) . . ?
C14 C9 N5 105.3(3) . . ?
C10 C9 N5 132.2(4) . . ?
C11 C10 C9 116.6(5) . . ?
C11 C10 H10 121.7 . . ?
C9 C10 H10 121.7 . . ?
C10 C11 C12 121.8(5) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 122.2(5) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 117.6(5) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C8 C14 C9 105.0(3) . . ?
C8 C14 C13 135.7(4) . . ?
C9 C14 C13 119.3(4) . . ?
N2 C15 C16 111.2(4) . . ?
N2 C15 H15 124.4 . . ?
C16 C15 H15 124.4 . . ?
C21 C16 C15 104.8(3) . . ?
C21 C16 C17A 109.7(16) . . ?
C15 C16 C17A 144.0(16) . . ?
C21 C16 C17 122.3(10) . . ?
C15 C16 C17 132.7(10) . . ?
C18 C17 C16 117.3(9) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C18A C17A C16 123(2) . . ?
C18A C17A H17A 118.7 . . ?
C16 C17A H17A 118.7 . . ?
C17 C18 C19 120.2(9) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C17A C18A C19A 122(2) . . ?
C17A C18A H18A 118.8 . . ?
C19A C18A H18A 118.8 . . ?
C20 C19 C18 123.1(12) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C20A C19A C18A 119(2) . . ?
C20A C19A H19A 120.3 . . ?
C18A C19A H19A 120.3 . . ?
C19 C20 C21 117.0(12) . . ?
C19 C20 H20 121.5 . . ?
C21 C20 H20 121.5 . . ?
C19A C20A C21 111.7(19) . . ?
C19A C20A H20A 124.1 . . ?
C21 C20A H20A 124.1 . . ?
N6 C21 C16 106.5(3) . . ?
N6 C21 C20 133.9(11) . . ?
C16 C21 C20 119.5(10) . . ?
N6 C21 C20A 121.9(16) . . ?
C16 C21 C20A 131.3(17) . . ?
F5 C22 F4 107.8(5) . . ?
F5 C22 F6 106.9(5) . . ?
F4 C22 F6 104.6(5) . . ?
F5 C22 C23 114.7(4) . . ?
F4 C22 C23 110.0(4) . . ?
F6 C22 C23 112.3(4) . . ?
F5A C22A F4A 107(2) . . ?
F5A C22A F6A 111(2) . . ?
F4A C22A F6A 106(2) . . ?
F5A C22A C23 117(2) . . ?
F4A C22A C23 109(2) . . ?
F6A C22A C23 106(2) . . ?
O2 C23 C24 127.5(3) . . ?
O2 C23 C22A 118.5(13) . . ?
C24 C23 C22A 113.9(13) . . ?
O2 C23 C22 113.5(4) . . ?
C24 C23 C22 119.0(4) . . ?
C23 C24 C25 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
O1 C25 C24 127.5(3) . . ?
O1 C25 C26A 108.8(12) . . ?
C24 C25 C26A 123.8(12) . . ?
O1 C25 C26 113.6(4) . . ?
C24 C25 C26 119.0(4) . . ?
F1 C26 F3 107.4(5) . . ?
F1 C26 F2 107.8(4) . . ?
F3 C26 F2 106.2(5) . . ?
F1 C26 C25 111.5(4) . . ?
F3 C26 C25 110.3(4) . . ?
F2 C26 C25 113.3(4) . . ?
F1A C26A F3A 113(3) . . ?
F1A C26A F2A 106(2) . . ?
F3A C26A F2A 107(2) . . ?
F1A C26A C25 112(2) . . ?
F3A C26A C25 106(2) . . ?
F2A C26A C25 113(2) . . ?
F12 C27 F10 105.8(8) . . ?
F12 C27 F11 102.4(7) . . ?
F10 C27 F11 103.6(8) . . ?
F12 C27 C28 118.9(8) . . ?
F10 C27 C28 112.3(7) . . ?
F11 C27 C28 112.3(7) . . ?
F12A C27A F11A 110.0(14) . . ?
F12A C27A F10A 112.2(15) . . ?
F11A C27A F10A 104.5(15) . . ?
F12A C27A C28 111.7(12) . . ?
F11A C27A C28 107.8(13) . . ?
F10A C27A C28 110.3(12) . . ?
O3 C28 C29 128.0(4) . . ?
O3 C28 C27A 113.8(8) . . ?
C29 C28 C27A 117.8(8) . . ?
O3 C28 C27 114.4(5) . . ?
C29 C28 C27 117.5(5) . . ?
C28 C29 C30 123.0(4) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
O4 C30 C29 127.7(4) . . ?
O4 C30 C31A 107.7(10) . . ?
C29 C30 C31A 122.8(10) . . ?
O4 C30 C31 116.6(5) . . ?
C29 C30 C31 115.6(5) . . ?
F14 C31 F13 108.6(14) . . ?
F14 C31 F15 106.0(13) . . ?
F13 C31 F15 105.2(7) . . ?
F14 C31 C30 110.7(9) . . ?
F13 C31 C30 116.2(7) . . ?
F15 C31 C30 109.7(7) . . ?
F14A C31A F13A 108(4) . . ?
F14A C31A F15A 106(2) . . ?
F13A C31A F15A 109(3) . . ?
F14A C31A C30 112.4(18) . . ?
F13A C31A C30 117(3) . . ?
F15A C31A C30 103.2(15) . . ?
O5 C32 C34 127.2(3) . . ?
O5 C32 C33A 112.9(11) . . ?
C34 C32 C33A 119.6(11) . . ?
O5 C32 C33 113.9(4) . . ?
C34 C32 C33 118.9(4) . . ?
F7 C33 F8 107.1(6) . . ?
F7 C33 F9 108.0(6) . . ?
F8 C33 F9 104.9(6) . . ?
F7 C33 C32 113.0(5) . . ?
F8 C33 C32 108.9(5) . . ?
F9 C33 C32 114.3(6) . . ?
F7A C33A F8A 107(2) . . ?
F7A C33A F9A 102(2) . . ?
F8A C33A F9A 112(2) . . ?
F7A C33A C32 106.7(17) . . ?
F8A C33A C32 115.8(18) . . ?
F9A C33A C32 112.5(19) . . ?
C32 C34 C35 121.8(4) . . ?
C32 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
O6 C35 C34 127.7(4) . . ?
O6 C35 C36A 120.9(9) . . ?
C34 C35 C36A 111.3(9) . . ?
O6 C35 C36 111.8(5) . . ?
C34 C35 C36 120.4(5) . . ?
F18 C36 F16 102.8(9) . . ?
F18 C36 F17 112.6(9) . . ?
F16 C36 F17 102.6(9) . . ?
F18 C36 C35 110.0(8) . . ?
F16 C36 C35 114.7(8) . . ?
F17 C36 C35 113.5(8) . . ?
F18A C36A F17A 115(2) . . ?
F18A C36A F16A 105.5(19) . . ?
F17A C36A F16A 104.4(17) . . ?
F18A C36A C35 106.6(16) . . ?
F17A C36A C35 116.4(14) . . ?
F16A C36A C35 107.6(15) . . ?
O1 La1 O3 73.85(8) . . ?
O1 La1 O5 141.94(9) . . ?
O3 La1 O5 68.22(9) . . ?
O1 La1 O6 130.69(8) . . ?
O3 La1 O6 107.55(8) . . ?
O5 La1 O6 66.63(8) . . ?
O1 La1 O2 67.25(8) . . ?
O3 La1 O2 119.44(8) . . ?
O5 La1 O2 130.64(8) . . ?
O6 La1 O2 133.01(8) . . ?
O1 La1 O4 68.08(8) . . ?
O3 La1 O4 67.60(8) . . ?
O5 La1 O4 99.41(9) . . ?
O6 La1 O4 67.68(8) . . ?
O2 La1 O4 129.40(8) . . ?
O1 La1 N1 135.47(9) . . ?
O3 La1 N1 140.98(9) . . ?
O5 La1 N1 77.86(10) . . ?
O6 La1 N1 74.23(9) . . ?
O2 La1 N1 69.88(9) . . ?
O4 La1 N1 139.16(9) . . ?
O1 La1 N3 95.03(9) . . ?
O3 La1 N3 70.50(9) . . ?
O5 La1 N3 69.69(9) . . ?
O6 La1 N3 132.87(9) . . ?
O2 La1 N3 68.83(8) . . ?
O4 La1 N3 137.69(9) . . ?
N1 La1 N3 80.24(10) . . ?
O1 La1 N2 74.52(9) . . ?
O3 La1 N2 136.39(9) . . ?
O5 La1 N2 138.28(9) . . ?
O6 La1 N2 72.84(8) . . ?
O2 La1 N2 73.15(8) . . ?
O4 La1 N2 73.14(9) . . ?
N1 La1 N2 82.22(9) . . ?
N3 La1 N2 141.63(9) . . ?
C8 N1 N5 106.2(3) . . ?
C8 N1 La1 126.0(3) . . ?
N5 N1 La1 127.6(2) . . ?
C15 N2 N6 106.2(3) . . ?
C15 N2 La1 135.3(3) . . ?
N6 N2 La1 117.9(2) . . ?
C1 N3 N4 106.1(3) . . ?
C1 N3 La1 133.1(2) . . ?
N4 N3 La1 120.1(2) . . ?
N3 N4 C2 111.6(3) . . ?
N3 N4 H4A 124.2 . . ?
C2 N4 H4A 124.2 . . ?
N1 N5 C9 111.0(3) . . ?
N1 N5 H5A 124.5 . . ?
C9 N5 H5A 124.5 . . ?
N2 N6 C21 111.3(3) . . ?
N2 N6 H6A 124.3 . . ?
C21 N6 H6A 124.3 . . ?
C25 O1 La1 136.9(2) . . ?
C23 O2 La1 136.2(2) . . ?
C28 O3 La1 136.6(2) . . ?
C30 O4 La1 134.1(2) . . ?
C32 O5 La1 133.6(2) . . ?
C35 O6 La1 133.3(2) . . ?
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
C1 N3 1.299(4) . ?
C1 C7 1.409(5) . ?
C1 H1 0.9300 . ?
C2 N4 1.354(4) . ?
C2 C7 1.384(5) . ?
C2 C3 1.395(5) . ?
C3 C5 1.355(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.365(6) . ?
C4 C5 1.380(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.393(5) . ?
C6 H6 0.9300 . ?
C8 N1 1.305(4) . ?
C8 C14 1.378(5) . ?
C8 H8 0.9300 . ?
C9 C14 1.383(5) . ?
C9 C10 1.384(6) . ?
C9 N5 1.390(4) . ?
C10 C11 1.360(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.354(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(5) . ?
C13 H13 0.9300 . ?
C15 N2 1.311(5) . ?
C15 C16 1.400(5) . ?
C15 H15 0.9300 . ?
C16 C21 1.372(5) . ?
C16 C17A 1.421(15) . ?
C16 C17 1.432(9) . ?
C17 C18 1.341(10) . ?
C17 H17 0.9300 . ?
C17A C18A 1.328(16) . ?
C17A H17A 0.9300 . ?
C18 C19 1.406(15) . ?
C18 H18 0.9300 . ?
C18A C19A 1.41(2) . ?
C18A H18A 0.9300 . ?
C19 C20 1.376(10) . ?
C19 H19 0.9300 . ?
C19A C20A 1.386(16) . ?
C19A H19A 0.9300 . ?
C20 C21 1.405(10) . ?
C20 H20 0.9300 . ?
C20A C21 1.415(17) . ?
C20A H20A 0.9300 . ?
C21 N6 1.362(5) . ?
C22 F5 1.316(6) . ?
C22 F4 1.317(5) . ?
C22 F6 1.325(6) . ?
C22 C23 1.524(6) . ?
C22A F5A 1.293(19) . ?
C22A F4A 1.299(19) . ?
C22A F6A 1.31(2) . ?
C22A C23 1.504(18) . ?
C23 O2 1.249(4) . ?
C23 C24 1.381(5) . ?
C24 C25 1.384(5) . ?
C24 H24 0.9300 . ?
C25 O1 1.241(4) . ?
C25 C26A 1.522(18) . ?
C25 C26 1.537(6) . ?
C26 F1 1.296(6) . ?
C26 F3 1.314(6) . ?
C26 F2 1.331(6) . ?
C26A F1A 1.279(19) . ?
C26A F3A 1.300(19) . ?
C26A F2A 1.316(19) . ?
C27 F12 1.299(10) . ?
C27 F10 1.339(9) . ?
C27 F11 1.350(11) . ?
C27 C28 1.510(3) . ?
C27A F12A 1.307(16) . ?
C27A F11A 1.326(17) . ?
C27A F10A 1.337(15) . ?
C27A C28 1.501(14) . ?
C28 O3 1.240(4) . ?
C28 C29 1.369(6) . ?
C29 C30 1.381(6) . ?
C29 H29 0.9300 . ?
C30 O4 1.243(5) . ?
C30 C31A 1.545(16) . ?
C30 C31 1.547(8) . ?
C31 F14 1.267(17) . ?
C31 F13 1.288(10) . ?
C31 F15 1.352(9) . ?
C31A F14A 1.25(2) . ?
C31A F13A 1.28(2) . ?
C31A F15A 1.363(18) . ?
C32 O5 1.233(4) . ?
C32 C34 1.378(6) . ?
C32 C33A 1.514(17) . ?
C32 C33 1.533(6) . ?
C33 F7 1.293(7) . ?
C33 F8 1.310(7) . ?
C33 F9 1.314(7) . ?
C33A F7A 1.281(19) . ?
C33A F8A 1.290(18) . ?
C33A F9A 1.295(19) . ?
C34 C35 1.384(5) . ?
C34 H34 0.9300 . ?
C35 O6 1.238(4) . ?
C35 C36A 1.502(14) . ?
C35 C36 1.540(9) . ?
C36 F18 1.315(12) . ?
C36 F16 1.326(12) . ?
C36 F17 1.336(10) . ?
C36A F18A 1.274(19) . ?
C36A F17A 1.300(17) . ?
C36A F16A 1.301(19) . ?
La1 O1 2.476(2) . ?
La1 O3 2.518(2) . ?
La1 O5 2.523(3) . ?
La1 O6 2.527(2) . ?
La1 O2 2.539(2) . ?
La1 O4 2.559(3) . ?
La1 N1 2.686(3) . ?
La1 N3 2.703(3) . ?
La1 N2 2.714(3) . ?
N1 N5 1.328(4) . ?
N2 N6 1.335(4) . ?
N3 N4 1.345(4) . ?
N4 H4A 0.8600 . ?
N5 H5A 0.8600 . ?
N6 H6A 0.8600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C2 C3 C5 178.9(4) . . . . ?
C7 C2 C3 C5 -1.2(6) . . . . ?
C2 C3 C5 C4 0.5(7) . . . . ?
C6 C4 C5 C3 0.7(8) . . . . ?
C5 C4 C6 C7 -1.2(7) . . . . ?
N4 C2 C7 C6 -179.4(4) . . . . ?
C3 C2 C7 C6 0.7(6) . . . . ?
N4 C2 C7 C1 -0.4(4) . . . . ?
C3 C2 C7 C1 179.7(4) . . . . ?
C4 C6 C7 C2 0.6(6) . . . . ?
C4 C6 C7 C1 -178.1(4) . . . . ?
N3 C1 C7 C2 -0.1(4) . . . . ?
N3 C1 C7 C6 178.7(4) . . . . ?
C14 C9 C10 C11 -1.4(6) . . . . ?
N5 C9 C10 C11 -179.6(4) . . . . ?
C9 C10 C11 C12 -0.2(8) . . . . ?
C10 C11 C12 C13 1.2(10) . . . . ?
C11 C12 C13 C14 -0.6(9) . . . . ?
N1 C8 C14 C9 0.0(4) . . . . ?
N1 C8 C14 C13 179.1(5) . . . . ?
C10 C9 C14 C8 -178.6(4) . . . . ?
N5 C9 C14 C8 0.0(4) . . . . ?
C10 C9 C14 C13 2.0(6) . . . . ?
N5 C9 C14 C13 -179.4(4) . . . . ?
C12 C13 C14 C8 180.0(5) . . . . ?
C12 C13 C14 C9 -1.0(7) . . . . ?
N2 C15 C16 C21 0.5(4) . . . . ?
N2 C15 C16 C17A 164(3) . . . . ?
N2 C15 C16 C17 -175.1(13) . . . . ?
C21 C16 C17 C18 6.3(19) . . . . ?
C15 C16 C17 C18 -178.7(11) . . . . ?
C21 C16 C17A C18A -10(4) . . . . ?
C15 C16 C17A C18A -173(3) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C16 C17A C18A C19A -4(8) . . . . ?
C17 C18 C19 C20 -6(5) . . . . ?
C17A C18A C19A C20A 15(13) . . . . ?
C18 C19 C20 C21 5(6) . . . . ?
C18A C19A C20A C21 -10(14) . . . . ?
C15 C16 C21 N6 -0.6(4) . . . . ?
C17A C16 C21 N6 -170.2(17) . . . . ?
C17 C16 C21 N6 175.5(12) . . . . ?
C15 C16 C21 C20 176(3) . . . . ?
C17 C16 C21 C20 -8(3) . . . . ?
C15 C16 C21 C20A -174(7) . . . . ?
C17A C16 C21 C20A 16(7) . . . . ?
C19 C20 C21 N6 178(2) . . . . ?
C19 C20 C21 C16 2(5) . . . . ?
C19A C20A C21 N6 -179(6) . . . . ?
C19A C20A C21 C16 -6(13) . . . . ?
F5A C22A C23 O2 -143(2) . . . . ?
F4A C22A C23 O2 -22(3) . . . . ?
F6A C22A C23 O2 92(3) . . . . ?
F5A C22A C23 C24 34(3) . . . . ?
F4A C22A C23 C24 156(2) . . . . ?
F6A C22A C23 C24 -91(2) . . . . ?
F5 C22 C23 O2 161.5(5) . . . . ?
F4 C22 C23 O2 -76.9(6) . . . . ?
F6 C22 C23 O2 39.2(5) . . . . ?
F5 C22 C23 C24 -17.5(7) . . . . ?
F4 C22 C23 C24 104.1(5) . . . . ?
F6 C22 C23 C24 -139.8(4) . . . . ?
O2 C23 C24 C25 8.2(6) . . . . ?
C22A C23 C24 C25 -169.1(14) . . . . ?
C22 C23 C24 C25 -173.0(4) . . . . ?
C23 C24 C25 O1 7.1(6) . . . . ?
C23 C24 C25 C26A -174.7(16) . . . . ?
C23 C24 C25 C26 -173.2(4) . . . . ?
O1 C25 C26 F1 69.1(6) . . . . ?
C24 C25 C26 F1 -110.6(5) . . . . ?
O1 C25 C26 F3 -50.2(6) . . . . ?
C24 C25 C26 F3 130.1(5) . . . . ?
O1 C25 C26 F2 -169.1(4) . . . . ?
C24 C25 C26 F2 11.1(7) . . . . ?
O1 C25 C26A F1A 27(3) . . . . ?
C24 C25 C26A F1A -151(2) . . . . ?
O1 C25 C26A F3A -96(2) . . . . ?
C24 C25 C26A F3A 86(3) . . . . ?
O1 C25 C26A F2A 147(2) . . . . ?
C24 C25 C26A F2A -31(3) . . . . ?
F12A C27A C28 O3 105.2(13) . . . . ?
F11A C27A C28 O3 -133.8(12) . . . . ?
F10A C27A C28 O3 -20.3(17) . . . . ?
F12A C27A C28 C29 -68.4(15) . . . . ?
F11A C27A C28 C29 52.5(15) . . . . ?
F10A C27A C28 C29 166.1(12) . . . . ?
F12 C27 C28 O3 167.1(8) . . . . ?
F10 C27 C28 O3 42.8(11) . . . . ?
F11 C27 C28 O3 -73.4(9) . . . . ?
F12 C27 C28 C29 -17.1(12) . . . . ?
F10 C27 C28 C29 -141.4(8) . . . . ?
F11 C27 C28 C29 102.4(9) . . . . ?
O3 C28 C29 C30 4.9(8) . . . . ?
C27A C28 C29 C30 177.6(9) . . . . ?
C27 C28 C29 C30 -170.2(7) . . . . ?
C28 C29 C30 O4 2.1(8) . . . . ?
C28 C29 C30 C31A 165.0(15) . . . . ?
C28 C29 C30 C31 -172.8(6) . . . . ?
O4 C30 C31 F14 0.0(15) . . . . ?
C29 C30 C31 F14 175.5(14) . . . . ?
O4 C30 C31 F13 -124.4(8) . . . . ?
C29 C30 C31 F13 51.1(10) . . . . ?
O4 C30 C31 F15 116.6(7) . . . . ?
C29 C30 C31 F15 -67.9(9) . . . . ?
O4 C30 C31A F14A 69(2) . . . . ?
C29 C30 C31A F14A -96.8(19) . . . . ?
O4 C30 C31A F13A -58(4) . . . . ?
C29 C30 C31A F13A 136(4) . . . . ?
O4 C30 C31A F15A -177.7(19) . . . . ?
C29 C30 C31A F15A 16(3) . . . . ?
O5 C32 C33 F7 -40.1(7) . . . . ?
C34 C32 C33 F7 138.2(6) . . . . ?
O5 C32 C33 F8 78.8(7) . . . . ?
C34 C32 C33 F8 -102.9(7) . . . . ?
O5 C32 C33 F9 -164.3(6) . . . . ?
C34 C32 C33 F9 14.1(8) . . . . ?
O5 C32 C33A F7A -103(2) . . . . ?
C34 C32 C33A F7A 83(2) . . . . ?
O5 C32 C33A F8A 16(3) . . . . ?
C34 C32 C33A F8A -158.2(18) . . . . ?
O5 C32 C33A F9A 146(2) . . . . ?
C34 C32 C33A F9A -28(3) . . . . ?
O5 C32 C34 C35 0.9(7) . . . . ?
C33A C32 C34 C35 174.3(13) . . . . ?
C33 C32 C34 C35 -177.2(4) . . . . ?
C32 C34 C35 O6 -2.8(7) . . . . ?
C32 C34 C35 C36A 175.7(10) . . . . ?
C32 C34 C35 C36 173.6(7) . . . . ?
O6 C35 C36 F18 78.2(9) . . . . ?
C34 C35 C36 F18 -98.8(9) . . . . ?
O6 C35 C36 F16 -37.1(11) . . . . ?
C34 C35 C36 F16 146.0(8) . . . . ?
O6 C35 C36 F17 -154.7(9) . . . . ?
C34 C35 C36 F17 28.4(12) . . . . ?
O6 C35 C36A F18A 3(2) . . . . ?
C34 C35 C36A F18A -175.5(16) . . . . ?
O6 C35 C36A F17A 133.7(16) . . . . ?
C34 C35 C36A F17A -45(2) . . . . ?
O6 C35 C36A F16A -109.7(16) . . . . ?
C34 C35 C36A F16A 71.7(16) . . . . ?
C14 C8 N1 N5 0.1(4) . . . . ?
C14 C8 N1 La1 175.4(2) . . . . ?
C16 C15 N2 N6 -0.1(4) . . . . ?
C16 C15 N2 La1 -170.9(2) . . . . ?
C7 C1 N3 N4 0.5(4) . . . . ?
C7 C1 N3 La1 -169.9(2) . . . . ?
C1 N3 N4 C2 -0.8(4) . . . . ?
La1 N3 N4 C2 171.2(2) . . . . ?
C7 C2 N4 N3 0.7(4) . . . . ?
C3 C2 N4 N3 -179.4(4) . . . . ?
C8 N1 N5 C9 -0.1(4) . . . . ?
La1 N1 N5 C9 -175.3(2) . . . . ?
C14 C9 N5 N1 0.1(4) . . . . ?
C10 C9 N5 N1 178.5(4) . . . . ?
C15 N2 N6 C21 -0.3(4) . . . . ?
La1 N2 N6 C21 172.4(3) . . . . ?
C16 C21 N6 N2 0.6(5) . . . . ?
C20 C21 N6 N2 -176(3) . . . . ?
C20A C21 N6 N2 175(6) . . . . ?
C24 C25 O1 La1 -25.6(6) . . . . ?
C26A C25 O1 La1 156.0(14) . . . . ?
C26 C25 O1 La1 154.7(3) . . . . ?
C24 C23 O2 La1 -6.2(5) . . . . ?
C22A C23 O2 La1 170.9(14) . . . . ?
C22 C23 O2 La1 174.9(3) . . . . ?
C29 C28 O3 La1 6.1(7) . . . . ?
C27A C28 O3 La1 -166.8(8) . . . . ?
C27 C28 O3 La1 -178.7(5) . . . . ?
C29 C30 O4 La1 -19.4(7) . . . . ?
C31A C30 O4 La1 175.7(13) . . . . ?
C31 C30 O4 La1 155.5(5) . . . . ?
C34 C32 O5 La1 26.4(6) . . . . ?
C33A C32 O5 La1 -147.4(12) . . . . ?
C33 C32 O5 La1 -155.4(3) . . . . ?
C34 C35 O6 La1 -22.3(6) . . . . ?
C36A C35 O6 La1 159.3(10) . . . . ?
C36 C35 O6 La1 161.0(6) . . . . ?
