# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_C_JMS1
_database_code_depnum_ccdc_archive 'CCDC 1851044'
loop_
_audit_author_name
_audit_author_address
'G. Mehlana'
;Midlands State University
Zimbabwe
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H39 La2 N9 O15'
_chemical_formula_weight         1223.67

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'
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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.0826(12)
_cell_length_b                   13.3216(9)
_cell_length_c                   21.9623(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5290.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    47417
_cell_measurement_theta_min      1.788
_cell_measurement_theta_max      27.556

_exptl_crystal_description       block
_exptl_crystal_colour            offwhite
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             2424
_exptl_transmission_factor_min   0.945
_exptl_transmission_factor_max   0.965
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.664
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47386
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.788
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11046
_reflns_number_gt                8298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Bruker_KAPPA_APEX_II_DUO_diffractometer
_computing_cell_refinement       ?
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    XSEED
_computing_publication_material  XSEED
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+7.4920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11046
_refine_ls_number_parameters     633
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1532
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          3.326
_refine_ls_shift/su_mean         0.064

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
La01 La 0.43937(3) -0.30102(3) 0.67363(17) 0.03456(15) Uani 1 1 d . . . . .
La02 La 0.68808(5) 0.75932(4) 0.61426(17) 0.0534(2) Uani 1 1 d . . . . .
O003 O 0.7487(5) 0.8867(5) 0.6731(6) 0.062(2) Uani 1 1 d . . . . .
O004 O 0.5954(6) -0.1021(6) 0.5965(5) 0.065(3) Uani 1 1 d . . . . .
O005 O 0.8964(7) 0.2574(6) 0.2037(5) 0.059(3) Uani 1 1 d . . . . .
O006 O 0.7298(5) 1.6186(7) 0.6810(7) 0.077(3) Uani 1 1 d . . . . .
O007 O 0.9953(5) 0.3109(7) 0.2496(6) 0.073(4) Uani 1 1 d . . . . .
N008 N 0.6343(6) 0.2649(7) 0.5475(6) 0.047(3) Uani 1 1 d . . . . .
C009 C 0.7660(6) 1.2358(8) 0.7101(6) 0.037(3) Uani 1 1 d . . . . .
N00A N 0.8792(5) 1.3159(6) 0.7413(6) 0.047(3) Uani 1 1 d . . . . .
C00B C 0.8245(7) 1.5083(9) 0.7143(6) 0.045(3) Uani 1 1 d . . . . .
C00C C 0.8095(6) 1.3298(8) 0.7190(6) 0.036(3) Uani 1 1 d . . . . .
O00D O 0.8596(5) 0.9508(7) 0.6868(7) 0.089(5) Uani 1 1 d . . . . .
C00E C 0.7999(6) 1.1436(8) 0.7007(6) 0.039(3) Uani 1 1 d . . . . .
H00E H 0.851138 1.138611 0.698819 0.047 Uiso 1 1 calc R U . . .
C00F C 0.7804(6) 1.4240(8) 0.7048(6) 0.037(2) Uani 1 1 d . . . . .
H00F H 0.732770 1.430318 0.689350 0.044 Uiso 1 1 calc R U . . .
N00G N 0.6919(5) 1.2471(7) 0.7124(6) 0.047(3) Uani 1 1 d . . . . .
C00H C 0.9096(6) 0.4320(7) 0.3275(6) 0.037(2) Uani 1 1 d . . . . .
H00H H 0.957643 0.454195 0.320483 0.044 Uiso 1 1 calc R U . . .
O00I O 0.7856(7) 0.6621(12) 0.5625(6) 0.091(4) Uani 1 1 d . . . . .
O00J O 0.8408(6) 1.6839(7) 0.6989(6) 0.069(3) Uani 1 1 d . . . . .
C00K C 0.6568(7) 0.4431(9) 0.5587(7) 0.052(3) Uani 1 1 d . . . . .
H00K H 0.689883 0.496506 0.556731 0.062 Uiso 1 1 calc R U . . .
N00L N 0.4446(6) 0.2092(8) 0.5718(7) 0.059(4) Uani 1 1 d . . . . .
C00N C 0.8865(8) 0.6780(9) 0.4920(7) 0.049(3) Uani 1 1 d . . . . .
C00O C 0.7952(7) 1.6107(9) 0.6959(7) 0.052(3) Uani 1 1 d . . . . .
O00P O 0.6033(9) 0.6327(7) 0.5860(7) 0.110(6) Uani 1 1 d . . . . .
C00Q C 0.9267(7) 0.3033(7) 0.2446(7) 0.045(3) Uani 1 1 d . . . . .
C00R C 0.8390(9) 0.7095(10) 0.5482(7) 0.057(4) Uani 1 1 d . . . . .
C00S C 0.5664(7) 0.2796(8) 0.5658(6) 0.041(3) Uani 1 1 d . . . . .
N00T N 0.9619(7) 0.6026(10) 0.3920(6) 0.065(3) Uani 1 1 d . . . . .
C00U C 0.6807(7) 1.0696(9) 0.6981(7) 0.050(3) Uani 1 1 d . . . . .
H00U H 0.650268 1.013479 0.695189 0.060 Uiso 1 1 calc R U . . .
C00V C 0.8676(7) 0.4769(10) 0.3715(7) 0.055(3) Uani 1 1 d . . . . .
C00W C 0.8813(6) 0.3543(8) 0.2937(6) 0.038(2) Uani 1 1 d . . . . .
C00X C 0.8941(7) 1.4957(8) 0.7385(7) 0.054(3) Uani 1 1 d . . . . .
H00X H 0.923525 1.551057 0.747342 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.5391(8) 0.3739(9) 0.5800(7) 0.046(3) Uani 1 1 d . . . . .
H00Y H 0.490077 0.381024 0.592126 0.056 Uiso 1 1 calc R U . . .
C00Z C 0.7563(6) 1.0602(8) 0.6944(6) 0.039(3) Uani 1 1 d . . . . .
N010 N 0.7992(7) 0.4471(12) 0.3849(8) 0.086(5) Uani 1 1 d . . . . .
O011 O 0.4822(6) -0.1553(7) 0.6153(6) 0.075(3) Uani 1 1 d . . . . .
C012 C 0.8568(7) 0.5973(9) 0.4578(6) 0.047(3) Uani 1 1 d . . . . .
H012 H 0.812029 0.568067 0.468870 0.056 Uiso 1 1 calc R U . . .
O013 O 0.8639(10) 0.7867(8) 0.5773(6) 0.098(5) Uani 1 1 d . . . . .
C014 C 0.7903(8) 0.9575(9) 0.6833(7) 0.054(3) Uani 1 1 d . . . . .
C015 C 0.6509(6) 1.1644(9) 0.7062(7) 0.051(3) Uani 1 1 d . . . . .
H015 H 0.599745 1.170801 0.707405 0.062 Uiso 1 1 calc R U . . .
C016 C 0.7717(9) 0.3742(14) 0.3514(10) 0.095(7) Uani 1 1 d . . . . .
H016 H 0.723322 0.354263 0.359302 0.114 Uiso 1 1 calc R U . . .
O017 O 0.4970(10) 0.5724(10) 0.6026(10) 0.129(7) Uani 1 1 d . . . . .
C018 C 0.6789(8) 0.3463(9) 0.5443(9) 0.064(4) Uani 1 1 d . . . . .
H018 H 0.727467 0.336776 0.531638 0.077 Uiso 1 1 calc R U . . .
C019 C 0.8095(8) 0.3246(13) 0.3050(10) 0.078(5) Uani 1 1 d . . . . .
H019 H 0.787288 0.273555 0.282669 0.094 Uiso 1 1 calc R U . . .
C01A C 0.5460(7) 0.0946(8) 0.5798(7) 0.046(3) Uani 1 1 d . . . . .
H01A H 0.596862 0.084493 0.578683 0.055 Uiso 1 1 calc R U . . .
C01B C 0.9197(7) 1.3987(9) 0.7494(7) 0.051(4) Uani 1 1 d . . . . .
H01B H 0.967958 1.391125 0.763288 0.061 Uiso 1 1 calc R U . . .
C01E C 0.5173(7) 0.1911(8) 0.5725(6) 0.043(3) Uani 1 1 d . . . . .
C01F C 0.5844(8) 0.4579(9) 0.5762(6) 0.045(3) Uani 1 1 d . . . . .
C01G C 0.4991(8) 0.0144(9) 0.5886(6) 0.051(3) Uani 1 1 d . . . . .
C01H C 0.5282(9) -0.0896(8) 0.6018(7) 0.053(4) Uani 1 1 d . . . . .
C01I C 0.8955(8) 0.5630(10) 0.4078(7) 0.053(3) Uani 1 1 d . . . . .
C01K C 0.3990(8) 0.1291(10) 0.5784(8) 0.063(4) Uani 1 1 d . . . . .
H01K H 0.348284 0.140528 0.577219 0.075 Uiso 1 1 calc R U . . .
C01L C 0.4228(7) 0.0327(9) 0.5867(7) 0.057(4) Uani 1 1 d . . . . .
H01L H 0.389079 -0.019608 0.591031 0.068 Uiso 1 1 calc R U . . .
C01N C 0.5615(10) 0.5635(13) 0.5892(9) 0.073(5) Uani 1 1 d . . . . .
C01U C 0.9878(11) 0.6784(12) 0.4242(8) 0.080(6) Uani 1 1 d . . . . .
H01U H 1.032566 0.706948 0.412507 0.096 Uiso 1 1 calc R U . . .
O1 O 0.3957(9) -0.3163(14) 0.7827(7) 0.045(4) Uani 0.5 1 d . . P A 1
N1 N 0.4249(19) -0.217(2) 0.8777(14) 0.085(10) Uani 0.5 1 d . . P A 1
C2 C 0.389(2) -0.242(3) 0.814(2) 0.084(10) Uiso 0.5 1 d . . P A 1
H2 H 0.358683 -0.192679 0.798671 0.101 Uiso 0.5 1 calc R U P A 1
C6 C 0.420(2) -0.137(3) 0.916(2) 0.099(13) Uiso 0.5 1 d . . P A 1
H6A H 0.467498 -0.106785 0.921038 0.148 Uiso 0.5 1 calc R U P A 1
H6B H 0.401558 -0.158772 0.954996 0.148 Uiso 0.5 1 calc R U P A 1
H6C H 0.386072 -0.088435 0.899208 0.148 Uiso 0.5 1 calc R U P A 1
C8 C 0.9501(14) 0.7197(13) 0.4773(8) 0.093(8) Uani 1 1 d . . . . .
H8 H 0.969881 0.772727 0.499520 0.112 Uiso 1 1 calc R U . . .
N7 N 0.5588(7) -0.5535(8) 0.7814(7) 0.072(4) Uani 1 1 d D . . . .
C1 C 0.6661(14) 0.7115(18) 0.4631(9) 0.112(7) Uiso 1 1 d D . . . .
H1 H 0.642336 0.663814 0.486966 0.134 Uiso 1 1 calc R U . . .
O8 O 0.7328(13) 0.8844(16) 0.5316(12) 0.080(7) Uiso 0.5 1 d D . P B -1
O7 O 0.5193(9) -0.4260(12) 0.7235(10) 0.058(5) Uani 0.65(3) 1 d . . P A 1
C5 C 0.5464(15) -0.6538(12) 0.8053(14) 0.083(9) Uiso 0.65(3) 1 d D . P A 1
H5A H 0.576836 -0.664070 0.840586 0.125 Uiso 0.65(3) 1 calc R U P A 1
H5B H 0.558862 -0.702571 0.774777 0.125 Uiso 0.65(3) 1 calc R U P A 1
H5C H 0.495322 -0.661174 0.816343 0.125 Uiso 0.65(3) 1 calc R U P A 1
C11 C 0.617(2) -0.589(3) 0.821(2) 0.11(2) Uiso 0.35(3) 1 d D . P A 2
H11A H 0.661171 -0.550600 0.814032 0.169 Uiso 0.35(3) 1 calc R U P A 2
H11B H 0.627072 -0.658744 0.812019 0.169 Uiso 0.35(3) 1 calc R U P A 2
H11C H 0.602148 -0.582791 0.862532 0.169 Uiso 0.35(3) 1 calc R U P A 2
C9 C 0.5042(13) -0.506(2) 0.7530(13) 0.089(9) Uiso 0.65(3) 1 d D . P A 1
H9 H 0.456094 -0.530749 0.754438 0.107 Uiso 0.65(3) 1 calc R U P A 1
N2 N 0.6670(18) 0.674(2) 0.4069(9) 0.237(17) Uiso 1 1 d D . . . .
C12 C 0.618(2) 0.590(3) 0.3943(16) 0.29(3) Uiso 1 1 d D . . . .
H12A H 0.568656 0.607215 0.406594 0.440 Uiso 1 1 calc R U . . .
H12B H 0.634545 0.532473 0.416430 0.440 Uiso 1 1 calc R U . . .
H12C H 0.618654 0.576055 0.351429 0.440 Uiso 1 1 calc R U . . .
C10 C 0.713(2) 0.705(4) 0.3562(13) 0.32(3) Uiso 1 1 d D . . . .
H10A H 0.751124 0.656519 0.349905 0.476 Uiso 1 1 calc R U . . .
H10B H 0.734362 0.769354 0.364750 0.476 Uiso 1 1 calc R U . . .
H10C H 0.682833 0.709844 0.320116 0.476 Uiso 1 1 calc R U . . .
C20 C 0.472(3) -0.292(4) 0.895(2) 0.107(14) Uiso 0.5 1 d . . P A 1
H20A H 0.491805 -0.276331 0.934663 0.160 Uiso 0.5 1 calc R U P A 1
H20B H 0.511220 -0.297810 0.866327 0.160 Uiso 0.5 1 calc R U P A 1
H20C H 0.445180 -0.354253 0.897414 0.160 Uiso 0.5 1 calc R U P A 1
O10 O 0.4980(13) -0.4123(19) 0.7519(15) 0.041(7) Uiso 0.35(3) 1 d D . P A 2
C13 C 0.515(2) -0.631(2) 0.753(2) 0.10(2) Uiso 0.35(3) 1 d D . P A 2
H13A H 0.485140 -0.602166 0.721308 0.152 Uiso 0.35(3) 1 calc R U P A 2
H13B H 0.483156 -0.661372 0.782974 0.152 Uiso 0.35(3) 1 calc R U P A 2
H13C H 0.546786 -0.681274 0.736020 0.152 Uiso 0.35(3) 1 calc R U P A 2
C15 C 0.6252(14) -0.503(3) 0.8026(19) 0.127(14) Uiso 0.65(3) 1 d D . P A 1
H15A H 0.653159 -0.479627 0.768309 0.191 Uiso 0.65(3) 1 calc R U P A 1
H15B H 0.654722 -0.549290 0.825824 0.191 Uiso 0.65(3) 1 calc R U P A 1
H15C H 0.611718 -0.447163 0.827833 0.191 Uiso 0.65(3) 1 calc R U P A 1
C14 C 0.5593(13) -0.4629(15) 0.7562(17) 0.065(13) Uiso 0.35(3) 1 d D . P A 2
H14 H 0.603229 -0.435673 0.741754 0.078 Uiso 0.35(3) 1 calc R U P A 2
N3 N 0.8027(12) 1.0375(13) 0.5125(13) 0.106(11) Uiso 0.5 1 d D . P B -1
C3 C 0.8683(13) 0.988(2) 0.4891(16) 0.077(9) Uiso 0.5 1 d D . P B -1
H3A H 0.883163 0.935654 0.516918 0.116 Uiso 0.5 1 calc R U P B -1
H3B H 0.907598 1.035464 0.484901 0.116 Uiso 0.5 1 calc R U P B -1
H3C H 0.857460 0.958416 0.450160 0.116 Uiso 0.5 1 calc R U P B -1
C4 C 0.7502(15) 0.9789(17) 0.5359(19) 0.117(16) Uiso 0.5 1 d D . P B -1
H4 H 0.718258 1.013936 0.561344 0.140 Uiso 0.5 1 calc R U P B -1
C7 C 0.797(3) 1.143(2) 0.496(4) 0.46(10) Uiso 0.5 1 d D . P B -1
H7A H 0.790826 1.182252 0.532191 0.692 Uiso 0.5 1 calc R U P B -1
H7B H 0.755609 1.152203 0.469564 0.692 Uiso 0.5 1 calc R U P B -1
H7C H 0.841634 1.162955 0.475550 0.692 Uiso 0.5 1 calc R U P B -1
O5 O 0.6825(15) 0.780(2) 0.4973(13) 0.209(12) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
La01 O00J 2.434(9) 4_465 ?
La01 O011 2.452(8) . ?
La01 O7 2.462(14) . ?
La01 O00D 2.478(9) 4_455 ?
La01 O10 2.51(3) . ?
La01 O017 2.523(13) 1_545 ?
La01 O013 2.525(13) 4_455 ?
La01 O1 2.530(15) . ?
La01 O007 2.531(9) 3_645 ?
La02 O00P 2.362(11) . ?
La02 O003 2.399(10) . ?
La02 O00I 2.466(11) . ?
La02 O005 2.489(11) 3_655 ?
La02 O006 2.497(11) 1_545 ?
La02 O004 2.524(10) 1_565 ?
La02 O8 2.59(2) . ?
La02 O5 2.58(3) . ?
O003 C014 1.226(15) . ?
O004 C01H 1.231(18) . ?
O005 C00Q 1.216(17) . ?
O006 C00O 1.232(16) . ?
O007 C00Q 1.249(16) . ?
N008 C00S 1.307(16) . ?
N008 C018 1.353(15) . ?
C009 N00G 1.350(15) . ?
C009 C00E 1.388(15) . ?
C009 C00C 1.492(15) . ?
N00A C01B 1.336(15) . ?
N00A C00C 1.364(14) . ?
C00B C00X 1.376(18) . ?
C00B C00F 1.392(16) . ?
C00B C00O 1.518(17) . ?
C00C C00F 1.397(15) . ?
O00D C014 1.260(16) . ?
C00E C00Z 1.369(15) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
N00G C015 1.334(15) . ?
C00H C00V 1.366(17) . ?
C00H C00W 1.375(14) . ?
C00H H00H 0.9300 . ?
O00I C00R 1.20(2) . ?
O00J C00O 1.278(16) . ?
C00K C01F 1.378(19) . ?
C00K C018 1.387(19) . ?
C00K H00K 0.9300 . ?
N00L C01E 1.337(17) . ?
N00L C01K 1.355(15) . ?
C00N C8 1.32(3) . ?
C00N C012 1.417(18) . ?
C00N C00R 1.56(2) . ?
O00P C01N 1.19(2) . ?
C00Q C00W 1.517(16) . ?
C00R O013 1.292(19) . ?
C00S C00Y 1.386(16) . ?
C00S C01E 1.484(15) . ?
N00T C01U 1.320(18) . ?
N00T C01I 1.356(18) . ?
C00U C00Z 1.376(16) . ?
C00U C015 1.385(17) . ?
C00U H00U 0.9300 . ?
C00V N010 1.332(17) . ?
C00V C01I 1.485(17) . ?
C00W C019 1.379(18) . ?
C00X C01B 1.394(16) . ?
C00X H00X 0.9300 . ?
C00Y C01F 1.390(16) . ?
C00Y H00Y 0.9300 . ?
C00Z C014 1.520(16) . ?
N010 C016 1.32(2) . ?
O011 C01H 1.243(15) . ?
C012 C01I 1.382(18) . ?
C012 H012 0.9300 . ?
C015 H015 0.9300 . ?
C016 C019 1.39(2) . ?
C016 H016 0.9300 . ?
O017 C01N 1.21(2) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A C01G 1.378(15) . ?
C01A C01E 1.395(16) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01F C01N 1.49(2) . ?
C01G C01L 1.403(19) . ?
C01G C01H 1.510(18) . ?
C01K C01L 1.367(19) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01U C8 1.46(3) . ?
C01U H01U 0.9300 . ?
O1 C2 1.21(4) . ?
N1 C20 1.36(6) . ?
N1 C6 1.37(5) . ?
N1 C2 1.57(5) . ?
C2 H2 0.9300 . ?
C6 H6A 0.9639 . ?
C6 H6B 0.9637 . ?
C6 H6C 0.9637 . ?
C8 H8 0.9300 . ?
N7 C14 1.328(3) . ?
N7 C9 1.328(3) . ?
N7 C13 1.446(3) . ?
N7 C11 1.447(3) . ?
N7 C15 1.453(3) . ?
N7 C5 1.453(3) . ?
C1 O5 1.220(3) . ?
C1 N2 1.329(3) . ?
C1 H1 0.9300 . ?
O8 C4 1.300(3) . ?
O7 C9 1.28(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C11 H11A 0.9682 . ?
C11 H11B 0.9687 . ?
C11 H11C 0.9680 . ?
C9 H9 0.9300 . ?
N2 C10 1.445(3) . ?
N2 C12 1.455(3) . ?
C12 H12A 0.9922 . ?
C12 H12B 0.9885 . ?
C12 H12C 0.9874 . ?
C10 H10A 0.9804 . ?
C10 H10B 0.9803 . ?
C10 H10C 0.9809 . ?
C20 H20A 0.9601 . ?
C20 H20B 0.9601 . ?
C20 H20C 0.9601 . ?
O10 C14 1.300(3) . ?
C13 H13A 0.9617 . ?
C13 H13B 0.9618 . ?
C13 H13C 0.9616 . ?
C15 H15A 0.9611 . ?
C15 H15B 0.9611 . ?
C15 H15C 0.9611 . ?
C14 H14 0.9300 . ?
N3 C4 1.332(3) . ?
N3 C7 1.449(3) . ?
N3 C3 1.455(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9300 . ?
C7 H7A 1.1003 . ?
C7 H7B 1.1005 . ?
C7 H7C 1.0964 . ?

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
O00J La01 O011 81.0(4) 4_465 . ?
O00J La01 O7 139.7(6) 4_465 . ?
O011 La01 O7 125.6(5) . . ?
O00J La01 O00D 93.6(4) 4_465 4_455 ?
O011 La01 O00D 151.9(4) . 4_455 ?
O7 La01 O00D 75.2(4) . 4_455 ?
O00J La01 O10 122.2(7) 4_465 . ?
O011 La01 O10 133.9(7) . . ?
O00D La01 O10 71.9(6) 4_455 . ?
O00J La01 O017 150.8(6) 4_465 1_545 ?
O011 La01 O017 94.3(5) . 1_545 ?
O7 La01 O017 65.2(7) . 1_545 ?
O00D La01 O017 77.0(5) 4_455 1_545 ?
O10 La01 O017 81.6(8) . 1_545 ?
O00J La01 O013 75.4(5) 4_465 4_455 ?
O011 La01 O013 70.9(4) . 4_455 ?
O7 La01 O013 137.8(6) . 4_455 ?
O00D La01 O013 81.1(4) 4_455 4_455 ?
O017 La01 O013 75.8(6) 1_545 4_455 ?
O00J La01 O1 66.8(5) 4_465 . ?
O011 La01 O1 131.1(5) . . ?
O7 La01 O1 73.0(6) . . ?
O00D La01 O1 69.1(6) 4_455 . ?
O017 La01 O1 131.4(6) 1_545 . ?
O013 La01 O1 129.1(5) 4_455 . ?
O00J La01 O007 79.3(3) 4_465 3_645 ?
O011 La01 O007 74.4(4) . 3_645 ?
O7 La01 O007 80.3(5) . 3_645 ?
O00D La01 O007 132.0(5) 4_455 3_645 ?
O017 La01 O007 127.5(5) 1_545 3_645 ?
O013 La01 O007 139.5(3) 4_455 3_645 ?
O1 La01 O007 64.5(5) . 3_645 ?
O00P La02 O003 160.6(5) . . ?
O00P La02 O00I 88.1(5) . . ?
O003 La02 O00I 107.1(4) . . ?
O00P La02 O005 78.6(5) . 3_655 ?
O003 La02 O005 82.1(4) . 3_655 ?
O00I La02 O005 142.9(5) . 3_655 ?
O00P La02 O006 79.3(4) . 1_545 ?
O003 La02 O006 94.4(4) . 1_545 ?
O00I La02 O006 70.2(5) . 1_545 ?
O005 La02 O006 73.4(4) 3_655 1_545 ?
O00P La02 O004 92.9(4) . 1_565 ?
O003 La02 O004 82.5(3) . 1_565 ?
O00I La02 O004 142.0(4) . 1_565 ?
O005 La02 O004 73.8(3) 3_655 1_565 ?
O006 La02 O004 147.2(4) 1_545 1_565 ?
O00P La02 O8 118.5(6) . . ?
O003 La02 O8 77.3(6) . . ?
O00I La02 O8 78.0(7) . . ?
O005 La02 O8 138.6(5) 3_655 . ?
O006 La02 O8 143.1(6) 1_545 . ?
O004 La02 O8 68.2(6) 1_565 . ?
O00P La02 O5 77.9(7) . . ?
O003 La02 O5 118.5(6) . . ?
O00I La02 O5 68.0(7) . . ?
O005 La02 O5 139.6(7) 3_655 . ?
O006 La02 O5 132.5(7) 1_545 . ?
O004 La02 O5 75.1(7) 1_565 . ?
O8 La02 O5 41.2(7) . . ?
C014 O003 La02 157.2(12) . . ?
C01H O004 La02 137.7(7) . 1_545 ?
C00Q O005 La02 148.6(8) . 3_644 ?
C00O O006 La02 120.6(9) . 1_565 ?
C00Q O007 La01 110.9(9) . 3_654 ?
C00S N008 C018 117.1(11) . . ?
N00G C009 C00E 122.9(10) . . ?
N00G C009 C00C 115.2(9) . . ?
C00E C009 C00C 122.0(10) . . ?
C01B N00A C00C 116.2(9) . . ?
C00X C00B C00F 118.9(11) . . ?
C00X C00B C00O 122.0(11) . . ?
C00F C00B C00O 119.1(11) . . ?
N00A C00C C00F 123.4(10) . . ?
N00A C00C C009 114.9(9) . . ?
C00F C00C C009 121.8(10) . . ?
C014 O00D La01 129.0(8) . 4 ?
C00Z C00E C009 118.6(10) . . ?
C00Z C00E H00E 120.7 . . ?
C009 C00E H00E 120.7 . . ?
C00B C00F C00C 118.4(10) . . ?
C00B C00F H00F 120.8 . . ?
C00C C00F H00F 120.8 . . ?
C015 N00G C009 117.0(10) . . ?
C00V C00H C00W 120.3(11) . . ?
C00V C00H H00H 119.8 . . ?
C00W C00H H00H 119.9 . . ?
C00R O00I La02 114.9(11) . . ?
C00O O00J La01 161.7(11) . 4_565 ?
C01F C00K C018 118.0(11) . . ?
C01F C00K H00K 121.0 . . ?
C018 C00K H00K 121.0 . . ?
C01E N00L C01K 117.0(11) . . ?
C8 C00N C012 121.4(13) . . ?
C8 C00N C00R 124.1(13) . . ?
C012 C00N C00R 114.5(12) . . ?
O006 C00O O00J 124.6(12) . . ?
O006 C00O C00B 118.8(11) . . ?
O00J C00O C00B 116.6(11) . . ?
C01N O00P La02 161.2(14) . . ?
O005 C00Q O007 123.6(12) . . ?
O005 C00Q C00W 120.4(11) . . ?
O007 C00Q C00W 116.0(12) . . ?
O00I C00R O013 124.9(16) . . ?
O00I C00R C00N 120.6(13) . . ?
O013 C00R C00N 114.4(15) . . ?
N008 C00S C00Y 122.7(11) . . ?
N008 C00S C01E 118.4(11) . . ?
C00Y C00S C01E 118.9(12) . . ?
C01U N00T C01I 118.4(12) . . ?
C00Z C00U C015 118.4(11) . . ?
C00Z C00U H00U 120.8 . . ?
C015 C00U H00U 120.8 . . ?
N010 C00V C00H 122.8(12) . . ?
N010 C00V C01I 115.3(12) . . ?
C00H C00V C01I 121.9(11) . . ?
C00H C00W C019 118.0(12) . . ?
C00H C00W C00Q 121.3(10) . . ?
C019 C00W C00Q 120.7(11) . . ?
C00B C00X C01B 118.9(11) . . ?
C00B C00X H00X 120.5 . . ?
C01B C00X H00X 120.6 . . ?
C00S C00Y C01F 120.4(12) . . ?
C00S C00Y H00Y 119.8 . . ?
C01F C00Y H00Y 119.8 . . ?
C00E C00Z C00U 119.5(10) . . ?
C00E C00Z C014 121.0(10) . . ?
C00U C00Z C014 119.5(11) . . ?
C016 N010 C00V 116.6(13) . . ?
C01H O011 La01 153.3(10) . . ?
C01I C012 C00N 118.7(12) . . ?
C01I C012 H012 120.7 . . ?
C00N C012 H012 120.7 . . ?
C00R O013 La01 131.5(9) . 4 ?
O003 C014 O00D 124.5(12) . . ?
O003 C014 C00Z 118.3(12) . . ?
O00D C014 C00Z 117.1(11) . . ?
N00G C015 C00U 123.4(11) . . ?
N00G C015 H015 118.3 . . ?
C00U C015 H015 118.3 . . ?
N010 C016 C019 124.9(14) . . ?
N010 C016 H016 117.6 . . ?
C019 C016 H016 117.5 . . ?
C01N O017 La01 127.9(12) . 1_565 ?
N008 C018 C00K 124.2(13) . . ?
N008 C018 H018 117.9 . . ?
C00K C018 H018 117.9 . . ?
C00W C019 C016 117.3(13) . . ?
C00W C019 H019 121.4 . . ?
C016 C019 H019 121.4 . . ?
C01G C01A C01E 120.1(12) . . ?
C01G C01A H01A 120.0 . . ?
C01E C01A H01A 119.9 . . ?
N00A C01B C00X 124.1(11) . . ?
N00A C01B H01B 117.9 . . ?
C00X C01B H01B 118.0 . . ?
N00L C01E C01A 122.2(11) . . ?
N00L C01E C00S 116.4(10) . . ?
C01A C01E C00S 121.3(11) . . ?
C00K C01F C00Y 117.5(11) . . ?
C00K C01F C01N 116.8(12) . . ?
C00Y C01F C01N 125.7(14) . . ?
C01A C01G C01L 117.8(11) . . ?
C01A C01G C01H 121.6(12) . . ?
C01L C01G C01H 120.6(11) . . ?
O004 C01H O011 125.9(12) . . ?
O004 C01H C01G 116.7(10) . . ?
O011 C01H C01G 117.3(14) . . ?
N00T C01I C012 121.6(12) . . ?
N00T C01I C00V 117.6(11) . . ?
C012 C01I C00V 120.7(12) . . ?
N00L C01K C01L 124.3(14) . . ?
N00L C01K H01K 117.9 . . ?
C01L C01K H01K 117.9 . . ?
C01K C01L C01G 118.5(11) . . ?
C01K C01L H01L 120.7 . . ?
C01G C01L H01L 120.8 . . ?
O00P C01N O017 123.4(17) . . ?
O00P C01N C01F 122.7(17) . . ?
O017 C01N C01F 113.9(16) . . ?
N00T C01U C8 123.4(15) . . ?
N00T C01U H01U 118.2 . . ?
C8 C01U H01U 118.4 . . ?
C2 O1 La01 121(2) . . ?
C20 N1 C6 116(4) . . ?
C20 N1 C2 111(3) . . ?
C6 N1 C2 133(4) . . ?
O1 C2 N1 130(4) . . ?
O1 C2 H2 115.0 . . ?
N1 C2 H2 115.0 . . ?
N1 C6 H6A 110.3 . . ?
N1 C6 H6B 109.7 . . ?
H6A C6 H6B 109.0 . . ?
N1 C6 H6C 109.7 . . ?
H6A C6 H6C 109.1 . . ?
H6B C6 H6C 109.1 . . ?
C00N C8 C01U 116.5(14) . . ?
C00N C8 H8 121.8 . . ?
C01U C8 H8 121.7 . . ?
C14 N7 C13 118.3(16) . . ?
C14 N7 C11 123.1(4) . . ?
C13 N7 C11 115.0(3) . . ?
C9 N7 C15 123(2) . . ?
C9 N7 C5 119(2) . . ?
C15 N7 C5 116(2) . . ?
O5 C1 N2 148(3) . . ?
O5 C1 H1 106.1 . . ?
N2 C1 H1 105.9 . . ?
C4 O8 La02 130(2) . . ?
C9 O7 La01 131.6(13) . . ?
N7 C5 H5A 109.2 . . ?
N7 C5 H5B 109.6 . . ?
H5A C5 H5B 109.5 . . ?
N7 C5 H5C 109.6 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N7 C11 H11A 110.2 . . ?
N7 C11 H11B 110.8 . . ?
H11A C11 H11B 108.6 . . ?
N7 C11 H11C 110.0 . . ?
H11A C11 H11C 108.6 . . ?
H11B C11 H11C 108.5 . . ?
O7 C9 N7 118(2) . . ?
O7 C9 H9 120.8 . . ?
N7 C9 H9 120.8 . . ?
C1 N2 C10 128.2(6) . . ?
C1 N2 C12 117.1(4) . . ?
C10 N2 C12 114.7(3) . . ?
N2 C12 H12A 113.5 . . ?
N2 C12 H12B 112.2 . . ?
H12A C12 H12B 105.9 . . ?
N2 C12 H12C 111.8 . . ?
H12A C12 H12C 106.5 . . ?
H12B C12 H12C 106.3 . . ?
N2 C10 H10A 111.6 . . ?
N2 C10 H10B 111.5 . . ?
H10A C10 H10B 107.2 . . ?
N2 C10 H10C 111.8 . . ?
H10A C10 H10C 107.2 . . ?
H10B C10 H10C 107.3 . . ?
N1 C20 H20A 110.0 . . ?
N1 C20 H20B 108.5 . . ?
H20A C20 H20B 109.4 . . ?
N1 C20 H20C 109.9 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 O10 La01 136(2) . . ?
N7 C13 H13A 109.7 . . ?
N7 C13 H13B 109.9 . . ?
H13A C13 H13B 109.3 . . ?
N7 C13 H13C 109.3 . . ?
H13A C13 H13C 109.3 . . ?
H13B C13 H13C 109.3 . . ?
N7 C15 H15A 109.7 . . ?
N7 C15 H15B 109.6 . . ?
H15A C15 H15B 109.3 . . ?
N7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.4 . . ?
H15B C15 H15C 109.4 . . ?
O10 C14 N7 120(2) . . ?
O10 C14 H14 120.0 . . ?
N7 C14 H14 120.3 . . ?
C4 N3 C7 127.9(4) . . ?
C4 N3 C3 116.6(3) . . ?
C7 N3 C3 114.2(3) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.3 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.6 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O8 C4 N3 135(2) . . ?
O8 C4 H4 112.2 . . ?
N3 C4 H4 112.3 . . ?
N3 C7 H7A 124.3 . . ?
N3 C7 H7B 124.3 . . ?
H7A C7 H7B 91.4 . . ?
N3 C7 H7C 123.8 . . ?
H7A C7 H7C 91.3 . . ?
H7B C7 H7C 92.1 . . ?
C1 O5 La02 123(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C00X H00X O007 0.93 2.35 3.271(15) 168.6 2_775
C2 H2 O00J 0.93 2.22 2.79(5) 119.1 4_465
C6 H6B N008 0.96 2.56 3.49(5) 163.5 2_655
C1 H1 O00P 0.93 2.33 3.11(3) 142.1 .
C9 H9 O00D 0.93 2.53 3.080(17) 118.4 4_455
C10 H10C N00A 0.98 2.48 3.36(5) 149.9 3_644
C3 H3A O013 0.96 2.41 3.30(3) 154.3 .
C7 H7A N008 1.10 2.95 3.55(4) 114.4 1_565

_refine_diff_density_max         1.036
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.131


_exptl_crystal_recrystallization_method Solvothermal
