# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_mo_20190425c_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1949372'
loop_
_audit_author_name
_audit_author_address
'Kejian Chang'
;Soochow University
China
;
_audit_update_record             
;
2019-08-26 deposited with the CCDC.	2019-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C111 H177 La2 N4 O10'
_chemical_formula_weight         2005.39

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.2202(11)
_cell_length_b                   12.7080(6)
_cell_length_c                   22.4553(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.496(2)
_cell_angle_gamma                90
_cell_volume                     5672.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9511
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             2130
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91078
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.445
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13064
_reflns_number_gt                10344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0488P)²+7.1594P]
 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_number_reflns         13023
_refine_ls_number_parameters     611
_refine_ls_number_restraints     1230
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.76598(2) 0.48458(2) 0.34989(2) 0.02054(6) Uani 1 1 d . . . . .
O1 O 0.81463(12) 0.58351(17) 0.44453(10) 0.0293(5) Uani 1 1 d . . . . .
N1 N 0.81117(18) 0.6466(2) 0.58329(14) 0.0400(8) Uani 1 1 d . . . . .
C1 C 0.84920(18) 0.6422(3) 0.49001(17) 0.0313(7) Uani 1 1 d . U . . .
O2 O 0.90738(14) 0.6654(3) 0.50591(16) 0.0603(9) Uani 1 1 d . . . . .
N2 N 0.78058(15) 0.7825(2) 0.51859(13) 0.0310(6) Uani 1 1 d . . . . .
C2 C 0.81151(17) 0.6908(2) 0.53032(15) 0.0273(6) Uani 1 1 d . U . . .
O3 O 0.76053(10) 0.31460(16) 0.37321(11) 0.0251(5) Uani 1 1 d . . . . .
C3 C 0.7599(2) 0.8118(3) 0.5723(2) 0.0474(9) Uani 1 1 d . U . . .
H3A H 0.7109 0.8246 0.5580 0.057 Uiso 1 1 calc R U . . .
H3AB H 0.7839 0.8757 0.5938 0.057 Uiso 1 1 calc R U . . .
O4 O 0.82536(11) 0.51476(16) 0.28605(10) 0.0251(5) Uani 1 1 d . . . . .
C4 C 0.7790(3) 0.7190(3) 0.6155(2) 0.0556(10) Uani 1 1 d . U . . .
H4A H 0.8108 0.7393 0.6579 0.067 Uiso 1 1 calc R U . . .
H4AB H 0.7388 0.6862 0.6205 0.067 Uiso 1 1 calc R U . . .
O5 O 0.66279(11) 0.55770(17) 0.32218(10) 0.0275(5) Uani 1 1 d . . . . .
C5 C 0.8501(3) 0.5537(3) 0.61817(19) 0.0596(11) Uani 1 1 d . U . . .
C6 C 0.9205(4) 0.5930(4) 0.6572(3) 0.105(2) Uani 1 1 d . U . . .
H6A H 0.9415 0.6240 0.6288 0.158 Uiso 1 1 calc R U . . .
H6B H 0.9479 0.5338 0.6803 0.158 Uiso 1 1 calc R U . . .
H6C H 0.9174 0.6462 0.6876 0.158 Uiso 1 1 calc R U . . .
C7 C 0.8102(5) 0.5106(4) 0.6584(3) 0.104(2) Uani 1 1 d . U . . .
H7A H 0.7630 0.5008 0.6314 0.156 Uiso 1 1 calc R U . . .
H7B H 0.8129 0.5605 0.6925 0.156 Uiso 1 1 calc R U . . .
H7C H 0.8293 0.4429 0.6770 0.156 Uiso 1 1 calc R U . . .
C8 C 0.8535(3) 0.4657(3) 0.57379(19) 0.0515(11) Uani 1 1 d . U . . .
H8A H 0.8082 0.4503 0.5440 0.077 Uiso 1 1 calc R U . . .
H8B H 0.8724 0.4025 0.5987 0.077 Uiso 1 1 calc R U . . .
H8C H 0.8822 0.4874 0.5500 0.077 Uiso 1 1 calc R U . . .
C9 C 0.7780(2) 0.8610(3) 0.46724(18) 0.0398(8) Uani 1 1 d . U . . .
C10 C 0.8461(3) 0.9104(4) 0.4843(2) 0.0778(17) Uani 1 1 d . U . . .
H10A H 0.8782 0.8584 0.4796 0.117 Uiso 1 1 calc R U . . .
H10B H 0.8611 0.9349 0.5285 0.117 Uiso 1 1 calc R U . . .
H10C H 0.8438 0.9702 0.4561 0.117 Uiso 1 1 calc R U . . .
C11 C 0.7242(3) 0.9440(4) 0.4658(3) 0.0870(18) Uani 1 1 d . U . . .
H11A H 0.7223 0.9978 0.4340 0.131 Uiso 1 1 calc R U . . .
H11B H 0.7361 0.9771 0.5078 0.131 Uiso 1 1 calc R U . . .
H11C H 0.6802 0.9099 0.4548 0.131 Uiso 1 1 calc R U . . .
C12 C 0.7537(2) 0.8095(3) 0.40292(17) 0.0417(9) Uani 1 1 d . U . . .
H12A H 0.7444 0.8636 0.3699 0.063 Uiso 1 1 calc R U . . .
H12B H 0.7126 0.7697 0.3975 0.063 Uiso 1 1 calc R U . . .
H12C H 0.7885 0.7617 0.3994 0.063 Uiso 1 1 calc R U . . .
C13 C 0.77158(15) 0.2155(2) 0.35735(14) 0.0235(6) Uani 1 1 d . U . . .
C14 C 0.71730(17) 0.1549(3) 0.31676(16) 0.0295(7) Uani 1 1 d . U . . .
C15 C 0.73247(19) 0.0597(3) 0.29418(16) 0.0345(7) Uani 1 1 d . U . . .
H15 H 0.6969 0.0184 0.2664 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7977(2) 0.0238(3) 0.31102(17) 0.0355(8) Uani 1 1 d . U . . .
H16 H 0.8071 -0.0390 0.2927 0.043 Uiso 1 1 calc R U . . .
C17 C 0.84893(18) 0.0789(3) 0.35444(16) 0.0319(7) Uani 1 1 d . U . . .
H17 H 0.8934 0.0519 0.3670 0.038 Uiso 1 1 calc R U . . .
C18 C 0.83773(16) 0.1735(2) 0.38058(14) 0.0246(6) Uani 1 1 d . U . . .
C19 C 0.64393(17) 0.1911(3) 0.29922(18) 0.0359(8) Uani 1 1 d . U . . .
C20 C 0.6278(2) 0.2058(3) 0.3599(2) 0.0466(9) Uani 1 1 d . U . . .
H20A H 0.5815 0.2308 0.3489 0.070 Uiso 1 1 calc R U . . .
H20B H 0.6588 0.2576 0.3874 0.070 Uiso 1 1 calc R U . . .
H20C H 0.6330 0.1385 0.3824 0.070 Uiso 1 1 calc R U . . .
C21 C 0.5939(2) 0.1097(3) 0.2582(2) 0.0576(12) Uani 1 1 d . U . . .
H21A H 0.5478 0.1352 0.2489 0.086 Uiso 1 1 calc R U . . .
H21B H 0.5998 0.0428 0.2813 0.086 Uiso 1 1 calc R U . . .
H21C H 0.6020 0.0991 0.2183 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6303(2) 0.2936(3) 0.2601(2) 0.0475(10) Uani 1 1 d . U . . .
H22A H 0.6471 0.2864 0.2249 0.071 Uiso 1 1 calc R U . . .
H22B H 0.6534 0.3522 0.2874 0.071 Uiso 1 1 calc R U . . .
H22C H 0.5818 0.3073 0.2432 0.071 Uiso 1 1 calc R U . . .
C23 C 0.89402(16) 0.2267(3) 0.43541(16) 0.0276(7) Uani 1 1 d . U . . .
C24 C 0.87183(19) 0.2303(3) 0.49356(16) 0.0365(8) Uani 1 1 d . U . . .
H24A H 0.8282 0.2658 0.4821 0.055 Uiso 1 1 calc R U . . .
H24B H 0.9053 0.2689 0.5280 0.055 Uiso 1 1 calc R U . . .
H24C H 0.8678 0.1584 0.5076 0.055 Uiso 1 1 calc R U . . .
C25 C 0.95978(18) 0.1639(3) 0.4547(2) 0.0426(9) Uani 1 1 d . U . . .
H25A H 0.9762 0.1616 0.4190 0.064 Uiso 1 1 calc R U . . .
H25B H 0.9517 0.0921 0.4663 0.064 Uiso 1 1 calc R U . . .
H25C H 0.9935 0.1980 0.4912 0.064 Uiso 1 1 calc R U . . .
C26 C 0.91015(19) 0.3396(3) 0.42007(19) 0.0405(9) Uani 1 1 d . U . . .
H26A H 0.9034 0.3449 0.3747 0.061 Uiso 1 1 calc R U . . .
H26B H 0.9570 0.3563 0.4452 0.061 Uiso 1 1 calc R U . . .
H26C H 0.8803 0.3893 0.4305 0.061 Uiso 1 1 calc R U . . .
C27 C 0.86252(17) 0.5259(2) 0.24824(16) 0.0272(6) Uani 1 1 d . U . . .
C28 C 0.84978(18) 0.4600(3) 0.19397(16) 0.0319(7) Uani 1 1 d . U . . .
C29 C 0.8898(2) 0.4737(3) 0.15683(19) 0.0411(8) Uani 1 1 d . U . . .
H29 H 0.8823 0.4296 0.1208 0.049 Uiso 1 1 calc R U . . .
C30 C 0.9396(2) 0.5480(3) 0.1701(2) 0.0469(9) Uani 1 1 d . U . . .
H30 H 0.9655 0.5558 0.1433 0.056 Uiso 1 1 calc R U . . .
C31 C 0.95166(19) 0.6114(3) 0.22277(19) 0.0404(8) Uani 1 1 d . U . . .
H31 H 0.9864 0.6625 0.2320 0.048 Uiso 1 1 calc R U . . .
C32 C 0.91454(17) 0.6029(3) 0.26283(16) 0.0309(7) Uani 1 1 d . U . . .
C33 C 0.79507(19) 0.3747(3) 0.17641(16) 0.0347(7) Uani 1 1 d . U . . .
C34 C 0.72587(19) 0.4236(3) 0.16404(18) 0.0412(8) Uani 1 1 d . U . . .
H34A H 0.7156 0.4730 0.1284 0.062 Uiso 1 1 calc R U . . .
H34B H 0.7259 0.4612 0.2022 0.062 Uiso 1 1 calc R U . . .
H34C H 0.6917 0.3680 0.1536 0.062 Uiso 1 1 calc R U . . .
C35 C 0.8120(2) 0.2924(3) 0.22975(18) 0.0429(9) Uani 1 1 d . U . . .
H35A H 0.7765 0.2389 0.2192 0.064 Uiso 1 1 calc R U . . .
H35B H 0.8152 0.3269 0.2697 0.064 Uiso 1 1 calc R U . . .
H35C H 0.8551 0.2590 0.2344 0.064 Uiso 1 1 calc R U . . .
C36 C 0.7905(2) 0.3146(3) 0.11533(18) 0.0476(10) Uani 1 1 d . U . . .
H36A H 0.7775 0.3634 0.0793 0.071 Uiso 1 1 calc R U . . .
H36B H 0.7567 0.2587 0.1075 0.071 Uiso 1 1 calc R U . . .
H36C H 0.8343 0.2835 0.1205 0.071 Uiso 1 1 calc R U . . .
C37 C 0.93270(17) 0.6724(3) 0.32251(17) 0.0338(7) Uani 1 1 d . U . . .
C38 C 0.95455(19) 0.6044(3) 0.38254(17) 0.0413(9) Uani 1 1 d . U . . .
H38A H 0.9182 0.5557 0.3810 0.062 Uiso 1 1 calc R U . . .
H38B H 0.9647 0.6496 0.4201 0.062 Uiso 1 1 calc R U . . .
H38C H 0.9948 0.5642 0.3850 0.062 Uiso 1 1 calc R U . . .
C39 C 0.87275(19) 0.7412(3) 0.32036(19) 0.0415(9) Uani 1 1 d . U . . .
H39A H 0.8596 0.7854 0.2822 0.062 Uiso 1 1 calc R U . . .
H39B H 0.8854 0.7860 0.3582 0.062 Uiso 1 1 calc R U . . .
H39C H 0.8349 0.6962 0.3193 0.062 Uiso 1 1 calc R U . . .
C40 C 0.9909(2) 0.7486(3) 0.32890(19) 0.0481(10) Uani 1 1 d . U . . .
H40A H 1.0314 0.7083 0.3322 0.072 Uiso 1 1 calc R U . . .
H40B H 0.9997 0.7916 0.3672 0.072 Uiso 1 1 calc R U . . .
H40C H 0.9788 0.7943 0.2914 0.072 Uiso 1 1 calc R U . . .
C41 C 0.62117(15) 0.6372(2) 0.32245(17) 0.0285(6) Uani 1 1 d . U . . .
C42 C 0.59548(16) 0.6477(3) 0.37310(18) 0.0323(7) Uani 1 1 d . U . . .
C43 C 0.56339(18) 0.7422(3) 0.3773(2) 0.0404(8) Uani 1 1 d . U . . .
H43 H 0.5486 0.7525 0.4122 0.048 Uiso 1 1 calc R U . . .
C44 C 0.55265(19) 0.8202(3) 0.3328(2) 0.0426(9) Uani 1 1 d . U . . .
H44 H 0.5330 0.8851 0.3382 0.051 Uiso 1 1 calc R U . . .
C45 C 0.57056(18) 0.8039(3) 0.27986(19) 0.0384(8) Uani 1 1 d . U . . .
H45 H 0.5603 0.8565 0.2478 0.046 Uiso 1 1 calc R U . . .
C46 C 0.60320(16) 0.7126(3) 0.27227(17) 0.0308(7) Uani 1 1 d . U . . .
C47 C 0.59724(18) 0.5569(3) 0.41867(18) 0.0374(8) Uani 1 1 d . U . . .
C48 C 0.6673(2) 0.5116(4) 0.4536(3) 0.0653(14) Uani 1 1 d . U . . .
H48A H 0.6796 0.4637 0.4253 0.098 Uiso 1 1 calc R U . . .
H48B H 0.6670 0.4731 0.4913 0.098 Uiso 1 1 calc R U . . .
H48C H 0.7000 0.5691 0.4666 0.098 Uiso 1 1 calc R U . . .
C49 C 0.5667(3) 0.5867(5) 0.4689(3) 0.0824(16) Uani 1 1 d . U . . .
H49A H 0.5215 0.6154 0.4479 0.124 Uiso 1 1 calc R U . . .
H49B H 0.5951 0.6398 0.4976 0.124 Uiso 1 1 calc R U . . .
H49C H 0.5641 0.5241 0.4934 0.124 Uiso 1 1 calc R U . . .
C50 C 0.5541(2) 0.4677(4) 0.3794(2) 0.0597(12) Uani 1 1 d . U . . .
H50A H 0.5074 0.4917 0.3602 0.090 Uiso 1 1 calc R U . . .
H50B H 0.5560 0.4072 0.4071 0.090 Uiso 1 1 calc R U . . .
H50C H 0.5712 0.4471 0.3459 0.090 Uiso 1 1 calc R U . . .
C51 C 0.61814(17) 0.6939(3) 0.21135(17) 0.0338(7) Uani 1 1 d . U . . .
C52 C 0.58938(19) 0.5867(3) 0.18227(18) 0.0399(8) Uani 1 1 d . U . . .
H52A H 0.5403 0.5874 0.1702 0.060 Uiso 1 1 calc R U . . .
H52B H 0.6083 0.5309 0.2136 0.060 Uiso 1 1 calc R U . . .
H52C H 0.6012 0.5736 0.1445 0.060 Uiso 1 1 calc R U . . .
C53 C 0.5849(2) 0.7770(3) 0.1598(2) 0.0493(10) Uani 1 1 d . U . . .
H53A H 0.5931 0.7588 0.1207 0.074 Uiso 1 1 calc R U . . .
H53B H 0.6043 0.8464 0.1747 0.074 Uiso 1 1 calc R U . . .
H53C H 0.5364 0.7787 0.1513 0.074 Uiso 1 1 calc R U . . .
C54 C 0.69398(18) 0.7007(3) 0.2242(2) 0.0411(9) Uani 1 1 d . U . . .
H54A H 0.7026 0.6852 0.1850 0.062 Uiso 1 1 calc R U . . .
H54B H 0.7177 0.6494 0.2570 0.062 Uiso 1 1 calc R U . . .
H54C H 0.7101 0.7717 0.2389 0.062 Uiso 1 1 calc R U . . .
C55 C 0.5805(5) 0.2131(8) 0.5144(4) 0.061(2) Uani 0.5 1 d . U P . .
H55A H 0.6219 0.2347 0.5078 0.092 Uiso 0.5 1 calc R U P . .
H55B H 0.5854 0.2241 0.5590 0.092 Uiso 0.5 1 calc R U P . .
H55C H 0.5427 0.2552 0.4871 0.092 Uiso 0.5 1 calc R U P . .
C56 C 0.5674(4) 0.0998(7) 0.4980(3) 0.0475(19) Uani 0.5 1 d . U P . .
H56A H 0.5609 0.0898 0.4525 0.057 Uiso 0.5 1 calc R U P . .
H56B H 0.6073 0.0584 0.5233 0.057 Uiso 0.5 1 calc R U P . .
C57 C 0.5087(4) 0.0598(7) 0.5099(3) 0.0446(19) Uani 0.5 1 d . U P . .
H57A H 0.4694 0.1037 0.4862 0.054 Uiso 0.5 1 calc R U P . .
H57B H 0.5162 0.0673 0.5557 0.054 Uiso 0.5 1 calc R U P . .


_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
La1 O3 2.235(2) . ?
La1 O4 2.248(2) . ?
La1 O5 2.257(2) . ?
La1 O1 2.372(2) . ?
O1 C1 1.270(4) . ?
N1 C2 1.317(4) . ?
N1 C4 1.476(5) . ?
N1 C5 1.496(5) . ?
C1 O2 1.196(4) . ?
C1 C2 1.532(4) . ?
N2 C2 1.318(4) . ?
N2 C3 1.469(4) . ?
N2 C9 1.510(4) . ?
O3 C13 1.352(4) . ?
C3 C4 1.489(6) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
O4 C27 1.353(4) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
O5 C41 1.344(4) . ?
C5 C8 1.517(5) . ?
C5 C6 1.528(8) . ?
C5 C7 1.539(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.499(6) . ?
C9 C12 1.503(5) . ?
C9 C11 1.546(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.419(4) . ?
C13 C18 1.419(4) . ?
C14 C15 1.393(5) . ?
C14 C19 1.536(5) . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(4) . ?
C17 H17 0.9500 . ?
C18 C23 1.539(4) . ?
C19 C20 1.528(6) . ?
C19 C21 1.537(5) . ?
C19 C22 1.540(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.532(5) . ?
C23 C24 1.536(5) . ?
C23 C26 1.541(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.425(5) . ?
C27 C28 1.424(5) . ?
C28 C29 1.395(5) . ?
C28 C33 1.536(5) . ?
C29 C30 1.370(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(5) . ?
C31 H31 0.9500 . ?
C32 C37 1.537(5) . ?
C33 C34 1.528(5) . ?
C33 C35 1.534(5) . ?
C33 C36 1.543(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.530(5) . ?
C37 C39 1.530(5) . ?
C37 C40 1.536(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.425(5) . ?
C41 C42 1.429(5) . ?
C42 C43 1.399(5) . ?
C42 C47 1.535(5) . ?
C43 C44 1.370(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(5) . ?
C45 H45 0.9500 . ?
C46 C51 1.527(5) . ?
C47 C48 1.529(6) . ?
C47 C50 1.527(6) . ?
C47 C49 1.532(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C54 1.535(5) . ?
C51 C52 1.542(5) . ?
C51 C53 1.543(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.488(13) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.454(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C57 1.589(18) 3_656 ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?

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
O3 La1 O4 113.63(8) . . ?
O3 La1 O5 109.74(8) . . ?
O4 La1 O5 117.40(8) . . ?
O3 La1 O1 110.14(8) . . ?
O4 La1 O1 108.40(8) . . ?
O5 La1 O1 96.01(8) . . ?
C1 O1 La1 168.4(2) . . ?
C2 N1 C4 109.0(3) . . ?
C2 N1 C5 129.3(3) . . ?
C4 N1 C5 120.0(3) . . ?
O2 C1 O1 129.1(3) . . ?
O2 C1 C2 114.9(3) . . ?
O1 C1 C2 116.0(3) . . ?
C2 N2 C3 109.3(3) . . ?
C2 N2 C9 128.2(3) . . ?
C3 N2 C9 121.2(3) . . ?
N1 C2 N2 113.4(3) . . ?
N1 C2 C1 122.0(3) . . ?
N2 C2 C1 124.4(3) . . ?
C13 O3 La1 144.18(19) . . ?
N2 C3 C4 104.1(3) . . ?
N2 C3 H3A 110.9 . . ?
C4 C3 H3A 110.9 . . ?
N2 C3 H3AB 110.9 . . ?
C4 C3 H3AB 110.9 . . ?
H3A C3 H3AB 109.0 . . ?
C27 O4 La1 176.02(19) . . ?
N1 C4 C3 104.0(3) . . ?
N1 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
N1 C4 H4AB 111.0 . . ?
C3 C4 H4AB 111.0 . . ?
H4A C4 H4AB 109.0 . . ?
C41 O5 La1 152.2(2) . . ?
N1 C5 C8 112.5(3) . . ?
N1 C5 C6 107.0(4) . . ?
C8 C5 C6 110.8(5) . . ?
N1 C5 C7 105.8(4) . . ?
C8 C5 C7 106.6(4) . . ?
C6 C5 C7 114.1(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C12 113.8(4) . . ?
C10 C9 N2 107.9(3) . . ?
C12 C9 N2 110.8(3) . . ?
C10 C9 C11 111.0(4) . . ?
C12 C9 C11 106.0(4) . . ?
N2 C9 C11 107.2(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 C14 119.8(3) . . ?
O3 C13 C18 119.6(3) . . ?
C14 C13 C18 120.5(3) . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C19 120.6(3) . . ?
C13 C14 C19 121.6(3) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 122.0(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 117.5(3) . . ?
C17 C18 C23 121.1(3) . . ?
C13 C18 C23 121.3(3) . . ?
C20 C19 C14 109.3(3) . . ?
C20 C19 C21 107.1(3) . . ?
C14 C19 C21 112.2(3) . . ?
C20 C19 C22 110.4(3) . . ?
C14 C19 C22 111.7(3) . . ?
C21 C19 C22 106.0(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 107.2(3) . . ?
C25 C23 C18 111.9(3) . . ?
C24 C23 C18 108.0(3) . . ?
C25 C23 C26 107.2(3) . . ?
C24 C23 C26 108.7(3) . . ?
C18 C23 C26 113.6(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 C32 120.1(3) . . ?
O4 C27 C28 119.9(3) . . ?
C32 C27 C28 120.0(3) . . ?
C29 C28 C27 117.8(3) . . ?
C29 C28 C33 119.9(3) . . ?
C27 C28 C33 122.3(3) . . ?
C30 C29 C28 122.8(4) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C29 C30 C31 119.1(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C32 122.2(4) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C27 118.2(3) . . ?
C31 C32 C37 119.5(3) . . ?
C27 C32 C37 122.2(3) . . ?
C34 C33 C28 110.6(3) . . ?
C34 C33 C35 111.5(3) . . ?
C28 C33 C35 109.3(3) . . ?
C34 C33 C36 106.4(3) . . ?
C28 C33 C36 112.6(3) . . ?
C35 C33 C36 106.4(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 110.0(3) . . ?
C38 C37 C40 106.7(3) . . ?
C39 C37 C40 106.0(3) . . ?
C38 C37 C32 110.4(3) . . ?
C39 C37 C32 110.4(3) . . ?
C40 C37 C32 113.0(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 C46 119.7(3) . . ?
O5 C41 C42 120.6(3) . . ?
C46 C41 C42 119.7(3) . . ?
C43 C42 C41 117.7(3) . . ?
C43 C42 C47 119.9(3) . . ?
C41 C42 C47 122.2(3) . . ?
C44 C43 C42 122.1(4) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C45 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 121.9(4) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C45 C46 C41 118.0(3) . . ?
C45 C46 C51 120.5(3) . . ?
C41 C46 C51 121.5(3) . . ?
C48 C47 C50 107.2(4) . . ?
C48 C47 C49 107.5(4) . . ?
C50 C47 C49 106.6(4) . . ?
C48 C47 C42 114.7(3) . . ?
C50 C47 C42 107.7(3) . . ?
C49 C47 C42 112.7(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 C54 110.8(3) . . ?
C46 C51 C52 109.9(3) . . ?
C54 C51 C52 111.3(3) . . ?
C46 C51 C53 112.5(3) . . ?
C54 C51 C53 106.0(3) . . ?
C52 C51 C53 106.2(3) . . ?
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 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C55 113.0(7) . . ?
C57 C56 H56A 109.0 . . ?
C55 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C55 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 C57 114.4(8) . 3_656 ?
C56 C57 H57A 108.7 . . ?
C57 C57 H57A 108.6 3_656 . ?
C56 C57 H57B 108.6 . . ?
C57 C57 H57B 108.7 3_656 . ?
H57A C57 H57B 107.6 . . ?

_refine_diff_density_max         1.360
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.099

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_mo_20181112A_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1949373'
loop_
_audit_author_name
_audit_author_address
'Kejian Chang'
;Soochow University
China
;
_audit_update_record             
;
2019-08-26 deposited with the CCDC.	2019-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H91  La N2 O3'
_chemical_formula_weight         1039.27

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.6284(7)
_cell_length_b                   14.1604(5)
_cell_length_c                   20.9678(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.3270(10)
_cell_angle_gamma                90
_cell_volume                     5896.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.47

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.766
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97817
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.785
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13552
_reflns_number_gt                11017
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0178P)²+5.7945P]
 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_number_reflns         13552
_refine_ls_number_parameters     628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.26332(2) 0.65762(2) 0.31827(2) 0.01667(4) Uani 1 1 d . . . . .
O1 O 0.35805(8) 0.71834(11) 0.31912(8) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.15831(11) 0.29141(15) 0.41970(13) 0.0387(6) Uani 1 1 d . . . . .
C1 C 0.28734(13) 0.58090(17) 0.43510(13) 0.0262(5) Uani 1 1 d . . . . .
O2 O 0.24847(8) 0.51935(11) 0.25995(8) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.23507(10) 0.18565(14) 0.47572(11) 0.0245(4) Uani 1 1 d . . . . .
C2 C 0.31592(12) 0.54043(16) 0.49075(12) 0.0230(5) Uani 1 1 d . . . . .
O3 O 0.18658(8) 0.77533(11) 0.30581(8) 0.0210(3) Uani 1 1 d . . . . .
C3 C 0.35048(12) 0.48847(16) 0.55355(12) 0.0242(5) Uani 1 1 d . . . . .
C4 C 0.41268(13) 0.44636(19) 0.56602(13) 0.0317(6) Uani 1 1 d . . . . .
H4 H 0.4327 0.4544 0.5335 0.038 Uiso 1 1 calc R U . . .
C5 C 0.44527(15) 0.3932(2) 0.62504(15) 0.0425(7) Uani 1 1 d . . . . .
H5 H 0.4873 0.3645 0.6326 0.051 Uiso 1 1 calc R U . . .
C6 C 0.41705(15) 0.3814(2) 0.67340(14) 0.0385(7) Uani 1 1 d . . . . .
H6 H 0.4393 0.3442 0.7138 0.046 Uiso 1 1 calc R U . . .
C7 C 0.35625(14) 0.42409(19) 0.66255(13) 0.0319(6) Uani 1 1 d . . . . .
H7 H 0.3372 0.4172 0.6960 0.038 Uiso 1 1 calc R U . . .
C8 C 0.32307(13) 0.47666(16) 0.60335(12) 0.0248(5) Uani 1 1 d . . . . .
H8 H 0.2811 0.5052 0.5963 0.030 Uiso 1 1 calc R U . . .
C9 C 0.40819(11) 0.77773(15) 0.32327(11) 0.0174(4) Uani 1 1 d . . . . .
C10 C 0.44503(11) 0.82452(16) 0.38686(11) 0.0196(5) Uani 1 1 d . . . . .
C11 C 0.49316(13) 0.89039(18) 0.38818(13) 0.0289(6) Uani 1 1 d . . . . .
H11 H 0.5175 0.9234 0.4301 0.035 Uiso 1 1 calc R U . . .
C12 C 0.50667(14) 0.90928(19) 0.33046(14) 0.0336(6) Uani 1 1 d . . . . .
H12 H 0.5391 0.9557 0.3325 0.040 Uiso 1 1 calc R U . . .
C13 C 0.47266(13) 0.86020(18) 0.26966(13) 0.0287(6) Uani 1 1 d . . . . .
H13 H 0.4831 0.8722 0.2305 0.034 Uiso 1 1 calc R U . . .
C14 C 0.42359(11) 0.79369(16) 0.26424(11) 0.0191(5) Uani 1 1 d . . . . .
C15 C 0.43405(11) 0.80148(16) 0.45346(11) 0.0206(5) Uani 1 1 d . . . . .
C16 C 0.45448(14) 0.69870(18) 0.47426(13) 0.0301(6) Uani 1 1 d . . . . .
H16A H 0.4294 0.6569 0.4353 0.045 Uiso 1 1 calc R U . . .
H16B H 0.4443 0.6822 0.5144 0.045 Uiso 1 1 calc R U . . .
H16C H 0.5029 0.6913 0.4863 0.045 Uiso 1 1 calc R U . . .
C17 C 0.47796(14) 0.8638(2) 0.51459(13) 0.0362(7) Uani 1 1 d . . . . .
H17A H 0.5255 0.8539 0.5235 0.054 Uiso 1 1 calc R U . . .
H17B H 0.4701 0.8469 0.5561 0.054 Uiso 1 1 calc R U . . .
H17C H 0.4663 0.9303 0.5031 0.054 Uiso 1 1 calc R U . . .
C18 C 0.36053(12) 0.81892(18) 0.44395(13) 0.0275(5) Uani 1 1 d . . . . .
H18A H 0.3358 0.8485 0.3987 0.041 Uiso 1 1 calc R U . . .
H18B H 0.3598 0.8607 0.4809 0.041 Uiso 1 1 calc R U . . .
H18C H 0.3393 0.7586 0.4462 0.041 Uiso 1 1 calc R U . . .
C19 C 0.38728(12) 0.74155(17) 0.19539(12) 0.0236(5) Uani 1 1 d . . . . .
C20 C 0.41788(14) 0.7640(2) 0.14219(13) 0.0359(6) Uani 1 1 d . . . . .
H20A H 0.3943 0.7277 0.0996 0.054 Uiso 1 1 calc R U . . .
H20B H 0.4657 0.7471 0.1617 0.054 Uiso 1 1 calc R U . . .
H20C H 0.4131 0.8317 0.1314 0.054 Uiso 1 1 calc R U . . .
C21 C 0.31356(12) 0.77314(18) 0.16236(13) 0.0269(5) Uani 1 1 d . . . . .
H21A H 0.3115 0.8406 0.1512 0.040 Uiso 1 1 calc R U . . .
H21B H 0.2921 0.7620 0.1950 0.040 Uiso 1 1 calc R U . . .
H21C H 0.2899 0.7370 0.1197 0.040 Uiso 1 1 calc R U . . .
C22 C 0.39102(14) 0.63416(18) 0.20578(14) 0.0323(6) Uani 1 1 d . . . . .
H22A H 0.3671 0.6029 0.1610 0.048 Uiso 1 1 calc R U . . .
H22B H 0.3701 0.6168 0.2379 0.048 Uiso 1 1 calc R U . . .
H22C H 0.4383 0.6141 0.2251 0.048 Uiso 1 1 calc R U . . .
C23 C 0.22938(11) 0.44228(16) 0.22000(11) 0.0198(5) Uani 1 1 d . . . . .
C24 C 0.17057(12) 0.44564(16) 0.15678(12) 0.0226(5) Uani 1 1 d . . . . .
C25 C 0.14938(14) 0.36334(18) 0.11799(13) 0.0329(6) Uani 1 1 d . . . . .
H25 H 0.1099 0.3648 0.0763 0.040 Uiso 1 1 calc R U . . .
C26 C 0.18416(16) 0.27980(19) 0.13835(15) 0.0399(7) Uani 1 1 d . . . . .
H26 H 0.1682 0.2241 0.1116 0.048 Uiso 1 1 calc R U . . .
C27 C 0.24248(15) 0.27765(18) 0.19794(14) 0.0342(6) Uani 1 1 d . . . . .
H27 H 0.2668 0.2201 0.2108 0.041 Uiso 1 1 calc R U . . .
C28 C 0.26699(13) 0.35681(16) 0.23993(12) 0.0245(5) Uani 1 1 d . . . . .
C29 C 0.13333(12) 0.53886(17) 0.13103(12) 0.0234(5) Uani 1 1 d . . . . .
C30 C 0.10530(13) 0.5774(2) 0.18265(13) 0.0310(6) Uani 1 1 d . . . . .
H30A H 0.0904 0.6427 0.1705 0.047 Uiso 1 1 calc R U . . .
H30B H 0.1406 0.5754 0.2297 0.047 Uiso 1 1 calc R U . . .
H30C H 0.0671 0.5385 0.1807 0.047 Uiso 1 1 calc R U . . .
C31 C 0.18085(12) 0.60927(17) 0.11809(12) 0.0234(5) Uani 1 1 d . . . . .
H31A H 0.1950 0.5842 0.0824 0.035 Uiso 1 1 calc R U . . .
H31B H 0.2205 0.6192 0.1613 0.035 Uiso 1 1 calc R U . . .
H31C H 0.1575 0.6695 0.1023 0.035 Uiso 1 1 calc R U . . .
C32 C 0.07240(13) 0.5277(2) 0.06169(13) 0.0370(6) Uani 1 1 d . . . . .
H32A H 0.0495 0.5886 0.0478 0.055 Uiso 1 1 calc R U . . .
H32B H 0.0411 0.4813 0.0670 0.055 Uiso 1 1 calc R U . . .
H32C H 0.0877 0.5059 0.0260 0.055 Uiso 1 1 calc R U . . .
C33 C 0.33139(13) 0.34879(17) 0.30687(13) 0.0262(5) Uani 1 1 d . . . . .
C34 C 0.38274(13) 0.4256(2) 0.31105(15) 0.0375(7) Uani 1 1 d . . . . .
H34A H 0.3929 0.4229 0.2695 0.056 Uiso 1 1 calc R U . . .
H34B H 0.4242 0.4153 0.3524 0.056 Uiso 1 1 calc R U . . .
H34C H 0.3641 0.4877 0.3139 0.056 Uiso 1 1 calc R U . . .
C35 C 0.36723(16) 0.2536(2) 0.31175(16) 0.0416(7) Uani 1 1 d . . . . .
H35A H 0.3807 0.2474 0.2725 0.062 Uiso 1 1 calc R U . . .
H35B H 0.3365 0.2020 0.3105 0.062 Uiso 1 1 calc R U . . .
H35C H 0.4072 0.2508 0.3554 0.062 Uiso 1 1 calc R U . . .
C36 C 0.31206(14) 0.35503(18) 0.36951(13) 0.0297(6) Uani 1 1 d . . . . .
H36A H 0.2896 0.4154 0.3685 0.044 Uiso 1 1 calc R U . . .
H36B H 0.3527 0.3505 0.4124 0.044 Uiso 1 1 calc R U . . .
H36C H 0.2815 0.3031 0.3677 0.044 Uiso 1 1 calc R U . . .
C37 C 0.14392(11) 0.84461(16) 0.30393(12) 0.0209(5) Uani 1 1 d . . . . .
C38 C 0.13813(12) 0.92644(16) 0.26225(13) 0.0242(5) Uani 1 1 d . . . . .
C39 C 0.09492(12) 0.99882(17) 0.26340(14) 0.0297(6) Uani 1 1 d . . . . .
H39 H 0.0913 1.0536 0.2360 0.036 Uiso 1 1 calc R U . . .
C40 C 0.05726(13) 0.99306(18) 0.30317(15) 0.0335(6) Uani 1 1 d . . . . .
H40 H 0.0284 1.0435 0.3034 0.040 Uiso 1 1 calc R U . . .
C41 C 0.06188(12) 0.91331(18) 0.34262(14) 0.0304(6) Uani 1 1 d . . . . .
H41 H 0.0355 0.9095 0.3696 0.036 Uiso 1 1 calc R U . . .
C42 C 0.10404(12) 0.83814(17) 0.34412(13) 0.0234(5) Uani 1 1 d . . . . .
C43 C 0.17751(12) 0.93661(17) 0.21541(13) 0.0263(5) Uani 1 1 d . . . . .
C44 C 0.15792(13) 0.85646(18) 0.16200(13) 0.0305(6) Uani 1 1 d . . . . .
H44A H 0.1097 0.8604 0.1327 0.046 Uiso 1 1 calc R U . . .
H44B H 0.1677 0.7956 0.1862 0.046 Uiso 1 1 calc R U . . .
H44C H 0.1838 0.8621 0.1329 0.046 Uiso 1 1 calc R U . . .
C45 C 0.25369(12) 0.93747(18) 0.26011(14) 0.0292(6) Uani 1 1 d . . . . .
H45A H 0.2669 0.8774 0.2851 0.044 Uiso 1 1 calc R U . . .
H45B H 0.2643 0.9895 0.2936 0.044 Uiso 1 1 calc R U . . .
H45C H 0.2783 0.9461 0.2301 0.044 Uiso 1 1 calc R U . . .
C46 C 0.16166(16) 1.0296(2) 0.17398(16) 0.0418(7) Uani 1 1 d . . . . .
H46A H 0.1884 1.0332 0.1457 0.063 Uiso 1 1 calc R U . . .
H46B H 0.1729 1.0831 0.2062 0.063 Uiso 1 1 calc R U . . .
H46C H 0.1136 1.0317 0.1437 0.063 Uiso 1 1 calc R U . . .
C47 C 0.10851(13) 0.75189(18) 0.39091(13) 0.0285(6) Uani 1 1 d . . . . .
C48 C 0.09428(15) 0.65958(18) 0.34922(14) 0.0335(6) Uani 1 1 d . . . . .
H48A H 0.0480 0.6604 0.3141 0.050 Uiso 1 1 calc R U . . .
H48B H 0.1000 0.6060 0.3806 0.050 Uiso 1 1 calc R U . . .
H48C H 0.1258 0.6534 0.3263 0.050 Uiso 1 1 calc R U . . .
C49 C 0.17778(15) 0.7496(2) 0.45098(14) 0.0363(6) Uani 1 1 d . . . . .
H49A H 0.2129 0.7514 0.4325 0.054 Uiso 1 1 calc R U . . .
H49B H 0.1823 0.6916 0.4779 0.054 Uiso 1 1 calc R U . . .
H49C H 0.1826 0.8045 0.4811 0.054 Uiso 1 1 calc R U . . .
C50 C 0.05606(17) 0.7562(2) 0.42392(17) 0.0464(8) Uani 1 1 d . . . . .
H50A H 0.0107 0.7584 0.3871 0.070 Uiso 1 1 calc R U . . .
H50B H 0.0638 0.8129 0.4528 0.070 Uiso 1 1 calc R U . . .
H50C H 0.0605 0.7000 0.4527 0.070 Uiso 1 1 calc R U . . .
C51 C 0.17810(13) 0.20336(18) 0.42440(14) 0.0316(6) Uani 1 1 d . . . . .
H51 H 0.1528 0.1560 0.3927 0.038 Uiso 1 1 calc R U . . .
C52 C 0.26323(14) 0.27442(17) 0.51327(14) 0.0317(6) Uani 1 1 d . . . . .
H52A H 0.3061 0.2912 0.5094 0.038 Uiso 1 1 calc R U . . .
H52B H 0.2711 0.2693 0.5630 0.038 Uiso 1 1 calc R U . . .
C53 C 0.20847(14) 0.34654(18) 0.47617(15) 0.0343(6) Uani 1 1 d . . . . .
H53A H 0.1888 0.3724 0.5078 0.041 Uiso 1 1 calc R U . . .
H53B H 0.2264 0.3992 0.4575 0.041 Uiso 1 1 calc R U . . .
C54 C 0.27349(13) 0.09561(17) 0.49112(14) 0.0285(5) Uani 1 1 d . . . . .
C55 C 0.32832(15) 0.1029(2) 0.46288(18) 0.0453(8) Uani 1 1 d . . . . .
H55A H 0.3554 0.0451 0.4741 0.068 Uiso 1 1 calc R U . . .
H55B H 0.3572 0.1573 0.4840 0.068 Uiso 1 1 calc R U . . .
H55C H 0.3075 0.1111 0.4124 0.068 Uiso 1 1 calc R U . . .
C56 C 0.22578(14) 0.01448(18) 0.45658(15) 0.0372(6) Uani 1 1 d . . . . .
H56A H 0.2082 0.0219 0.4060 0.056 Uiso 1 1 calc R U . . .
H56B H 0.1883 0.0149 0.4717 0.056 Uiso 1 1 calc R U . . .
H56C H 0.2501 -0.0455 0.4698 0.056 Uiso 1 1 calc R U . . .
C57 C 0.30380(16) 0.0819(2) 0.56938(15) 0.0441(7) Uani 1 1 d . . . . .
H57A H 0.2679 0.0830 0.5868 0.066 Uiso 1 1 calc R U . . .
H57B H 0.3359 0.1328 0.5912 0.066 Uiso 1 1 calc R U . . .
H57C H 0.3272 0.0210 0.5806 0.066 Uiso 1 1 calc R U . . .
C58 C 0.09741(14) 0.3349(2) 0.36554(18) 0.0483(8) Uani 1 1 d . . . . .
C59 C 0.12018(16) 0.4018(2) 0.32315(17) 0.0500(8) Uani 1 1 d . . . . .
H59A H 0.1418 0.3659 0.2976 0.075 Uiso 1 1 calc R U . . .
H59B H 0.1524 0.4471 0.3541 0.075 Uiso 1 1 calc R U . . .
H59C H 0.0812 0.4358 0.2902 0.075 Uiso 1 1 calc R U . . .
C60 C 0.06154(19) 0.3934(3) 0.4041(2) 0.0716(12) Uani 1 1 d . . . . .
H60A H 0.0210 0.4230 0.3699 0.107 Uiso 1 1 calc R U . . .
H60B H 0.0921 0.4425 0.4323 0.107 Uiso 1 1 calc R U . . .
H60C H 0.0490 0.3515 0.4342 0.107 Uiso 1 1 calc R U . . .
C61 C 0.05042(19) 0.2608(3) 0.3248(2) 0.0878(16) Uani 1 1 d . . . . .
H61A H 0.0076 0.2897 0.2948 0.132 Uiso 1 1 calc R U . . .
H61B H 0.0426 0.2159 0.3564 0.132 Uiso 1 1 calc R U . . .
H61C H 0.0698 0.2274 0.2962 0.132 Uiso 1 1 calc R U . . .


_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
La1 O1 2.2154(15) . ?
La1 O2 2.2630(15) . ?
La1 O3 2.2930(15) . ?
La1 C1 2.538(2) . ?
O1 C9 1.348(3) . ?
N1 C51 1.309(3) . ?
N1 C53 1.473(3) . ?
N1 C58 1.490(3) . ?
C1 C2 1.225(3) . ?
O2 C23 1.338(3) . ?
N2 C51 1.300(3) . ?
N2 C52 1.480(3) . ?
N2 C54 1.486(3) . ?
C2 C3 1.433(3) . ?
O3 C37 1.337(3) . ?
C3 C4 1.398(3) . ?
C3 C8 1.400(3) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.418(3) . ?
C9 C14 1.422(3) . ?
C10 C11 1.390(3) . ?
C10 C15 1.541(3) . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C19 1.532(3) . ?
C15 C16 1.533(3) . ?
C15 C17 1.536(3) . ?
C15 C18 1.542(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.532(3) . ?
C19 C22 1.534(3) . ?
C19 C20 1.539(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.426(3) . ?
C23 C24 1.429(3) . ?
C24 C25 1.391(3) . ?
C24 C29 1.529(3) . ?
C25 C26 1.376(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.541(3) . ?
C29 C31 1.531(3) . ?
C29 C30 1.535(3) . ?
C29 C32 1.536(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.530(3) . ?
C33 C34 1.532(4) . ?
C33 C35 1.538(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.427(3) . ?
C37 C42 1.428(3) . ?
C38 C39 1.394(3) . ?
C38 C43 1.541(3) . ?
C39 C40 1.380(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(3) . ?
C41 H41 0.9500 . ?
C42 C47 1.545(3) . ?
C43 C44 1.532(3) . ?
C43 C45 1.539(3) . ?
C43 C46 1.540(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.529(4) . ?
C47 C48 1.534(3) . ?
C47 C50 1.546(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C52 C53 1.523(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C57 1.519(4) . ?
C54 C56 1.522(4) . ?
C54 C55 1.524(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C61 1.475(4) . ?
C58 C59 1.509(4) . ?
C58 C60 1.562(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

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
O1 La1 O2 105.84(5) . . ?
O1 La1 O3 110.13(5) . . ?
O2 La1 O3 128.75(6) . . ?
O1 La1 C1 108.85(7) . . ?
O2 La1 C1 94.72(7) . . ?
O3 La1 C1 106.46(7) . . ?
C9 O1 La1 163.88(14) . . ?
C51 N1 C53 109.2(2) . . ?
C51 N1 C58 128.0(2) . . ?
C53 N1 C58 122.8(2) . . ?
C2 C1 La1 162.3(2) . . ?
C23 O2 La1 170.70(14) . . ?
C51 N2 C52 109.4(2) . . ?
C51 N2 C54 127.6(2) . . ?
C52 N2 C54 122.4(2) . . ?
C1 C2 C3 176.4(3) . . ?
C37 O3 La1 175.54(15) . . ?
C4 C3 C8 118.0(2) . . ?
C4 C3 C2 120.3(2) . . ?
C8 C3 C2 121.7(2) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C3 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
O1 C9 C10 119.37(19) . . ?
O1 C9 C14 120.20(19) . . ?
C10 C9 C14 120.4(2) . . ?
C11 C10 C9 118.0(2) . . ?
C11 C10 C15 120.5(2) . . ?
C9 C10 C15 121.48(19) . . ?
C12 C11 C10 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 121.8(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C9 118.1(2) . . ?
C13 C14 C19 119.6(2) . . ?
C9 C14 C19 122.3(2) . . ?
C16 C15 C17 107.1(2) . . ?
C16 C15 C10 109.16(19) . . ?
C17 C15 C10 111.60(19) . . ?
C16 C15 C18 110.8(2) . . ?
C17 C15 C18 106.3(2) . . ?
C10 C15 C18 111.71(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C14 109.79(19) . . ?
C21 C19 C22 109.9(2) . . ?
C14 C19 C22 111.4(2) . . ?
C21 C19 C20 106.3(2) . . ?
C14 C19 C20 112.1(2) . . ?
C22 C19 C20 107.1(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 C28 120.7(2) . . ?
O2 C23 C24 119.6(2) . . ?
C28 C23 C24 119.7(2) . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 C29 120.8(2) . . ?
C23 C24 C29 120.5(2) . . ?
C26 C25 C24 121.7(2) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 119.4(2) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 122.5(2) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C23 117.9(2) . . ?
C27 C28 C33 119.8(2) . . ?
C23 C28 C33 122.3(2) . . ?
C24 C29 C31 109.14(19) . . ?
C24 C29 C30 111.0(2) . . ?
C31 C29 C30 112.0(2) . . ?
C24 C29 C32 112.3(2) . . ?
C31 C29 C32 106.5(2) . . ?
C30 C29 C32 105.9(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C34 110.4(2) . . ?
C36 C33 C35 107.2(2) . . ?
C34 C33 C35 106.5(2) . . ?
C36 C33 C28 108.8(2) . . ?
C34 C33 C28 111.9(2) . . ?
C35 C33 C28 112.0(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C38 120.4(2) . . ?
O3 C37 C42 120.5(2) . . ?
C38 C37 C42 119.1(2) . . ?
C39 C38 C37 118.9(2) . . ?
C39 C38 C43 119.1(2) . . ?
C37 C38 C43 122.0(2) . . ?
C40 C39 C38 121.8(2) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 119.4(2) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 122.0(2) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C37 118.7(2) . . ?
C41 C42 C47 119.6(2) . . ?
C37 C42 C47 121.7(2) . . ?
C44 C43 C45 111.7(2) . . ?
C44 C43 C46 106.6(2) . . ?
C45 C43 C46 106.4(2) . . ?
C44 C43 C38 109.5(2) . . ?
C45 C43 C38 110.0(2) . . ?
C46 C43 C38 112.6(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C48 111.2(2) . . ?
C49 C47 C42 109.5(2) . . ?
C48 C47 C42 111.3(2) . . ?
C49 C47 C50 106.6(2) . . ?
C48 C47 C50 105.7(2) . . ?
C42 C47 C50 112.4(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N2 C51 N1 114.9(2) . . ?
N2 C51 H51 122.6 . . ?
N1 C51 H51 122.6 . . ?
N2 C52 C53 103.0(2) . . ?
N2 C52 H52A 111.2 . . ?
C53 C52 H52A 111.2 . . ?
N2 C52 H52B 111.2 . . ?
C53 C52 H52B 111.2 . . ?
H52A C52 H52B 109.1 . . ?
N1 C53 C52 103.4(2) . . ?
N1 C53 H53A 111.1 . . ?
C52 C53 H53A 111.1 . . ?
N1 C53 H53B 111.1 . . ?
C52 C53 H53B 111.1 . . ?
H53A C53 H53B 109.1 . . ?
N2 C54 C57 108.0(2) . . ?
N2 C54 C56 109.2(2) . . ?
C57 C54 C56 109.8(2) . . ?
N2 C54 C55 108.1(2) . . ?
C57 C54 C55 111.0(2) . . ?
C56 C54 C55 110.6(2) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C61 C58 N1 110.2(2) . . ?
C61 C58 C59 114.6(3) . . ?
N1 C58 C59 108.2(2) . . ?
C61 C58 C60 107.9(3) . . ?
N1 C58 C60 107.2(3) . . ?
C59 C58 C60 108.4(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-2

