# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_g130426a
_audit_block_doi                 10.5517/ccdc.csd.cc24d36w
_database_code_depnum_ccdc_archive 'CCDC 1977837'
loop_
_audit_author_name
_audit_author_address
salen
;SOOCHOW UNIVERSIYT
China
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C53 H82 La N3 O4, 2.5(C4 H8 O)'
_chemical_formula_sum            'C63 H102 La N3 O6.50'
_chemical_formula_weight         1144.38
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   28.6963(3)
_cell_length_b                   28.6963(3)
_cell_length_c                   33.2864(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27410.6(8)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    18481
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.4540
_cell_measurement_theta_min      3.4320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9760
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            62531
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.150
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10631
_reflns_number_total             14002
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         14002
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.109
_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)+(0.0578P)²+106.6705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-C66 = O8-C69
 1.42 with sigma of 0.02
 C66-C67 = C67-C68 = C68-C69
 1.5 with sigma of 0.02
 C66-C68 = C67-C69
 2.49 with sigma of 0.02
 O8-C67 = O8-C68
 2.41 with sigma of 0.02
 C62-C64 = C65-C63
 2.49 with sigma of 0.02
 C62-C63 = C63-C64 = C64-C65
 1.5 with sigma of 0.02
 O7-C62 = O7-C65
 1.42 with sigma of 0.02
 C58-C60 = C61-C59
 2.49 with sigma of 0.02
 C58-C59 = C59-C60 = C60-C61
 1.5 with sigma of 0.02
 O6-C58 = O6-C61
 1.42 with sigma of 0.01
 O6-C60 = O6-C59
 2.41 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(O8) = Uiso(C66) = Uiso(C67) = Uiso(C68) = Uiso(C69)
Uiso(C62) = Uiso(C63) = Uiso(C64) = Uiso(C65) = Uiso(O7)
Uiso(C58) = Uiso(C59) = Uiso(C60) = Uiso(C61) = Uiso(O6)
4. Others
 Fixed Sof: O6(0.5) C58(0.5) H58A(0.5) H58B(0.5) C59(0.5) H59A(0.5) H59B(0.5)
 C60(0.5) H60A(0.5) H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5) O7(0.5) C62(0.5)
 H62A(0.5) H62B(0.5) C63(0.5) H63A(0.5) H63B(0.5) C64(0.5) H64A(0.5) H64B(0.5)
 C65(0.5) H65A(0.5) H65B(0.5) O8(0.5) C68(0.5) H68A(0.5) H68B(0.5) C66(0.5)
 H66A(0.5) H66B(0.5) C67(0.5) H67A(0.5) H67B(0.5) C69(0.5) H69A(0.5) H69B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
  C65(H65A,H65B), C68(H68A,H68B), C66(H66A,H66B), C67(H67A,H67B), C69(H69A,
 H69B), C53(H53A,H53B), C50(H50A,H50B), C52(H52A,H52B), C51(H51A,H51B),
 C11(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C22(H22), C24(H24), C26(H26), C37(H37), C39(H39)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C32(H32A,H32B,H32C), C19(H19A,H19B,
 H19C), C34(H34A,H34B,H34C), C18(H18A,H18B,H18C), C33(H33A,H33B,H33C), C17(H17A,
 H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.19644(2) 0.39864(2) 0.58559(2) 0.02675(8) Uani 1 1 d . . . . .
N1 N 0.20932(14) 0.44991(12) 0.65346(10) 0.0457(9) Uani 1 1 d . . . . .
N2 N 0.27727(12) 0.38212(12) 0.62888(10) 0.0394(8) Uani 1 1 d . . . . .
N3 N 0.22477(12) 0.30931(11) 0.58964(10) 0.0362(7) Uani 1 1 d . . . . .
O1 O 0.14225(9) 0.45808(9) 0.59204(7) 0.0316(6) Uani 1 1 d . . . . .
O2 O 0.14839(9) 0.34847(9) 0.54773(8) 0.0333(6) Uani 1 1 d . . . . .
O3 O 0.24388(9) 0.42728(9) 0.53623(7) 0.0338(6) Uani 1 1 d . . . . .
O4 O 0.14242(12) 0.35783(11) 0.64203(10) 0.0538(8) Uani 1 1 d . . . . .
O5 O 0.37612(16) 0.4082(2) 0.59891(16) 0.1068(17) Uani 1 1 d . . . . .
C1 C 0.2520(2) 0.43833(19) 0.67733(15) 0.0607(14) Uani 1 1 d . . . . .
H1A H 0.277146 0.459858 0.670038 0.073 Uiso 1 1 calc R . . . .
H1B H 0.245374 0.442447 0.705991 0.073 Uiso 1 1 calc R . . . .
C2 C 0.26711(19) 0.3912(2) 0.67027(14) 0.0625(15) Uani 1 1 d . . . . .
H2A H 0.295066 0.385055 0.686336 0.075 Uiso 1 1 calc R . . . .
H2B H 0.242693 0.369713 0.679280 0.075 Uiso 1 1 calc R . . . .
C3 C 0.29583(18) 0.33407(18) 0.62107(16) 0.0583(13) Uani 1 1 d . . . . .
H3A H 0.312182 0.333849 0.595219 0.070 Uiso 1 1 calc R . . . .
H3B H 0.318414 0.326015 0.642029 0.070 Uiso 1 1 calc R . . . .
C4 C 0.25940(18) 0.29943(16) 0.62036(16) 0.0559(13) Uani 1 1 d . . . . .
H4A H 0.244150 0.298413 0.646690 0.067 Uiso 1 1 calc R . . . .
H4B H 0.273178 0.268745 0.615279 0.067 Uiso 1 1 calc R . . . .
C5 C 0.12558(12) 0.49401(12) 0.61185(10) 0.0283(7) Uani 1 1 d . . . . .
C6 C 0.08874(12) 0.52186(12) 0.59667(11) 0.0281(7) Uani 1 1 d . . . . .
C7 C 0.07229(13) 0.55827(13) 0.62017(11) 0.0321(8) Uani 1 1 d . . . . .
H7 H 0.048105 0.576673 0.609632 0.038 Uiso 1 1 calc R . . . .
C8 C 0.08900(14) 0.56948(14) 0.65820(12) 0.0378(9) Uani 1 1 d . . . . .
C9 C 0.12589(16) 0.54277(15) 0.67219(12) 0.0426(10) Uani 1 1 d . . . . .
H9 H 0.138523 0.549458 0.697600 0.051 Uiso 1 1 calc R . . . .
C10 C 0.14487(14) 0.50632(14) 0.64979(11) 0.0352(8) Uani 1 1 d . . . . .
C12 C 0.06642(13) 0.51017(14) 0.55635(11) 0.0355(9) Uani 1 1 d . . . . .
C13 C 0.02852(15) 0.54534(16) 0.54449(13) 0.0445(10) Uani 1 1 d . . . . .
H13A H 0.004702 0.546191 0.565160 0.067 Uiso 1 1 calc GR . . . .
H13B H 0.014612 0.536004 0.519177 0.067 Uiso 1 1 calc GR . . . .
H13C H 0.042286 0.576029 0.541643 0.067 Uiso 1 1 calc GR . . . .
C14 C 0.04426(16) 0.46161(15) 0.55939(15) 0.0492(11) Uani 1 1 d . . . . .
H14A H 0.068223 0.438763 0.565253 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.029318 0.453889 0.534116 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.021239 0.461503 0.580731 0.074 Uiso 1 1 calc GR . . . .
C15 C 0.10238(16) 0.51038(18) 0.52234(12) 0.0487(11) Uani 1 1 d . . . . .
H15A H 0.117762 0.540458 0.521411 0.073 Uiso 1 1 calc GR . . . .
H15B H 0.086828 0.504617 0.496944 0.073 Uiso 1 1 calc GR . . . .
H15C H 0.125327 0.486182 0.527117 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.14782(13) 0.30972(12) 0.52711(11) 0.0314(8) Uani 1 1 d . . . . .
C21 C 0.11288(14) 0.30033(13) 0.49731(12) 0.0351(8) Uani 1 1 d . . . . .
C22 C 0.11818(16) 0.26118(14) 0.47359(14) 0.0437(10) Uani 1 1 d . . . . .
H22 H 0.095988 0.256054 0.453296 0.052 Uiso 1 1 calc R . . . .
C23 C 0.15429(17) 0.22850(14) 0.47760(14) 0.0456(10) Uani 1 1 d . . . . .
C24 C 0.18419(16) 0.23522(14) 0.50880(14) 0.0436(10) Uani 1 1 d . . . . .
H24 H 0.207286 0.212722 0.513790 0.052 Uiso 1 1 calc R . . . .
C25 C 0.18177(14) 0.27454(13) 0.53379(12) 0.0342(8) Uani 1 1 d . . . . .
C26 C 0.21509(14) 0.27610(13) 0.56609(13) 0.0379(9) Uani 1 1 d . . . . .
H26 H 0.232075 0.248509 0.570285 0.045 Uiso 1 1 calc R . . . .
C27 C 0.07143(14) 0.33344(14) 0.49160(13) 0.0399(9) Uani 1 1 d . . . . .
C28 C 0.08876(15) 0.38165(14) 0.47800(13) 0.0413(9) Uani 1 1 d . . . . .
H28A H 0.109058 0.394634 0.498433 0.062 Uiso 1 1 calc GR . . . .
H28B H 0.062301 0.402163 0.473987 0.062 Uiso 1 1 calc GR . . . .
H28C H 0.105845 0.378538 0.452998 0.062 Uiso 1 1 calc GR . . . .
C29 C 0.04472(16) 0.33747(17) 0.53125(16) 0.0543(12) Uani 1 1 d . . . . .
H29A H 0.033907 0.306873 0.539415 0.081 Uiso 1 1 calc GR . . . .
H29B H 0.018197 0.358012 0.527692 0.081 Uiso 1 1 calc GR . . . .
H29C H 0.065131 0.350072 0.551785 0.081 Uiso 1 1 calc GR . . . .
C30 C 0.03758(18) 0.31611(19) 0.45931(18) 0.0637(14) Uani 1 1 d . . . . .
H30A H 0.053487 0.314745 0.433624 0.096 Uiso 1 1 calc GR . . . .
H30B H 0.011365 0.337340 0.457423 0.096 Uiso 1 1 calc GR . . . .
H30C H 0.026456 0.285282 0.466431 0.096 Uiso 1 1 calc GR . . . .
C35 C 0.27230(13) 0.44649(13) 0.50857(11) 0.0324(8) Uani 1 1 d . . . . .
C36 C 0.28533(14) 0.42120(13) 0.47342(11) 0.0342(8) Uani 1 1 d . . . . .
C37 C 0.31475(15) 0.44242(16) 0.44574(12) 0.0423(10) Uani 1 1 d . . . . .
H37 H 0.322863 0.425784 0.422441 0.051 Uiso 1 1 calc R . . . .
C38 C 0.33266(16) 0.48673(16) 0.45074(13) 0.0451(10) Uani 1 1 d . . . . .
C39 C 0.32019(14) 0.51045(15) 0.48513(13) 0.0407(9) Uani 1 1 d . . . . .
H39 H 0.332676 0.540357 0.489233 0.049 Uiso 1 1 calc R . . . .
C40 C 0.29004(14) 0.49252(14) 0.51418(11) 0.0343(8) Uani 1 1 d . . . . .
C41 C 0.26804(16) 0.37135(15) 0.46523(12) 0.0409(9) Uani 1 1 d . . . . .
C42 C 0.28490(18) 0.33853(16) 0.49862(15) 0.0517(11) Uani 1 1 d . . . . .
H42A H 0.318673 0.337060 0.498295 0.078 Uiso 1 1 calc GR . . . .
H42B H 0.272227 0.307611 0.494211 0.078 Uiso 1 1 calc GR . . . .
H42C H 0.274468 0.350165 0.524460 0.078 Uiso 1 1 calc GR . . . .
C43 C 0.21488(16) 0.37040(17) 0.46217(14) 0.0484(11) Uani 1 1 d . . . . .
H43A H 0.201489 0.384553 0.485983 0.073 Uiso 1 1 calc GR . . . .
H43B H 0.204326 0.338385 0.460014 0.073 Uiso 1 1 calc GR . . . .
H43C H 0.205107 0.387657 0.438573 0.073 Uiso 1 1 calc GR . . . .
C44 C 0.2864(2) 0.35123(18) 0.42564(15) 0.0605(14) Uani 1 1 d . . . . .
H44A H 0.275164 0.369939 0.403398 0.091 Uiso 1 1 calc GR . . . .
H44B H 0.275520 0.319432 0.422596 0.091 Uiso 1 1 calc GR . . . .
H44C H 0.320224 0.351589 0.425876 0.091 Uiso 1 1 calc GR . . . .
C45 C 0.3635(2) 0.5089(2) 0.41935(17) 0.0701(16) Uani 1 1 d . . . . .
H45A H 0.374109 0.485287 0.400616 0.105 Uiso 1 1 calc GR . . . .
H45B H 0.390257 0.523151 0.432321 0.105 Uiso 1 1 calc GR . . . .
H45C H 0.346080 0.532571 0.404969 0.105 Uiso 1 1 calc GR . . . .
C46 C 0.27712(15) 0.52247(14) 0.55042(13) 0.0396(9) Uani 1 1 d . . . . .
C47 C 0.29324(19) 0.49922(17) 0.58930(13) 0.0534(12) Uani 1 1 d . . . . .
H47A H 0.282289 0.467251 0.589933 0.080 Uiso 1 1 calc GR . . . .
H47B H 0.280664 0.516056 0.612120 0.080 Uiso 1 1 calc GR . . . .
H47C H 0.327013 0.499597 0.590520 0.080 Uiso 1 1 calc GR . . . .
C48 C 0.22422(16) 0.53050(16) 0.55135(15) 0.0503(11) Uani 1 1 d . . . . .
H48A H 0.215254 0.550067 0.528884 0.075 Uiso 1 1 calc GR . . . .
H48B H 0.215727 0.545722 0.576322 0.075 Uiso 1 1 calc GR . . . .
H48C H 0.208260 0.500782 0.549450 0.075 Uiso 1 1 calc GR . . . .
C49 C 0.29980(19) 0.57097(17) 0.54976(16) 0.0578(13) Uani 1 1 d . . . . .
H49A H 0.333445 0.567677 0.550060 0.087 Uiso 1 1 calc GR . . . .
H49B H 0.289913 0.588460 0.573192 0.087 Uiso 1 1 calc GR . . . .
H49C H 0.290377 0.587378 0.525616 0.087 Uiso 1 1 calc GR . . . .
C54 C 0.3799(3) 0.4082(3) 0.5572(2) 0.105(2) Uani 1 1 d . . . . .
H54A H 0.390396 0.438767 0.547635 0.125 Uiso 1 1 calc R . . . .
H54B H 0.349749 0.401125 0.544848 0.125 Uiso 1 1 calc R . . . .
C55 C 0.4136(4) 0.3728(5) 0.5474(3) 0.171(5) Uani 1 1 d . . . . .
H55A H 0.432829 0.382313 0.524463 0.205 Uiso 1 1 calc R . . . .
H55B H 0.398244 0.343227 0.540976 0.205 Uiso 1 1 calc R . . . .
C56 C 0.4424(4) 0.3685(5) 0.5845(3) 0.187(6) Uani 1 1 d . . . . .
H56A H 0.443752 0.335905 0.593335 0.224 Uiso 1 1 calc R . . . .
H56B H 0.474200 0.379471 0.579591 0.224 Uiso 1 1 calc R . . . .
C57 C 0.4197(3) 0.3972(4) 0.6148(3) 0.126(3) Uani 1 1 d . . . . .
H57A H 0.416376 0.379961 0.640071 0.152 Uiso 1 1 calc R . . . .
H57B H 0.437787 0.425529 0.619885 0.152 Uiso 1 1 calc R . . . .
O6 O 0.3713(9) 0.6598(7) 0.6082(8) 0.257(7) Uiso 0.5 1 d D . P A -1
C58 C 0.3394(9) 0.6917(11) 0.5897(10) 0.257(7) Uiso 0.5 1 d D . P A -1
H58A H 0.312171 0.696789 0.606904 0.308 Uiso 0.5 1 calc R . P A -1
H58B H 0.328756 0.679563 0.563702 0.308 Uiso 0.5 1 calc R . P A -1
C59 C 0.3662(13) 0.7362(9) 0.5841(9) 0.257(7) Uiso 0.5 1 d D . P A -1
H59A H 0.346058 0.763479 0.587570 0.308 Uiso 0.5 1 calc R . P A -1
H59B H 0.380788 0.737511 0.557513 0.308 Uiso 0.5 1 calc R . P A -1
C60 C 0.4032(11) 0.7337(10) 0.6175(10) 0.257(7) Uiso 0.5 1 d D . P A -1
H60A H 0.434734 0.732963 0.606235 0.308 Uiso 0.5 1 calc R . P A -1
H60B H 0.400521 0.760154 0.635937 0.308 Uiso 0.5 1 calc R . P A -1
C61 C 0.3915(12) 0.6881(11) 0.6385(7) 0.257(7) Uiso 0.5 1 d D . P A -1
H61A H 0.419752 0.673555 0.649340 0.308 Uiso 0.5 1 calc R . P A -1
H61B H 0.369492 0.693357 0.660530 0.308 Uiso 0.5 1 calc R . P A -1
O7 O 0.5517(9) 0.4600(9) 0.4358(8) 0.248(7) Uiso 0.5 1 d D . P B -1
C62 C 0.5611(10) 0.4317(12) 0.4697(10) 0.248(7) Uiso 0.5 1 d D . P B -1
H62A H 0.575962 0.449474 0.491318 0.298 Uiso 0.5 1 calc R . P B -1
H62B H 0.580673 0.404875 0.462708 0.298 Uiso 0.5 1 calc R . P B -1
C63 C 0.5134(12) 0.4175(11) 0.4803(10) 0.248(7) Uiso 0.5 1 d D . P B -1
H63A H 0.509817 0.416608 0.509524 0.298 Uiso 0.5 1 calc R . P B -1
H63B H 0.506909 0.386329 0.469623 0.298 Uiso 0.5 1 calc R . P B -1
C64 C 0.4800(9) 0.4521(12) 0.4626(11) 0.248(7) Uiso 0.5 1 d D . P B -1
H64A H 0.464511 0.469787 0.483914 0.298 Uiso 0.5 1 calc R . P B -1
H64B H 0.456133 0.436053 0.446664 0.298 Uiso 0.5 1 calc R . P B -1
C65 C 0.5082(11) 0.4844(11) 0.4361(10) 0.248(7) Uiso 0.5 1 d D . P B -1
H65A H 0.494856 0.487025 0.409090 0.298 Uiso 0.5 1 calc R . P B -1
H65B H 0.511266 0.515515 0.447948 0.298 Uiso 0.5 1 calc R . P B -1
O8 O 0.4777(17) 0.259(3) 0.5077(18) 0.436(16) Uiso 0.5 1 d D . P C -1
C68 C 0.542(2) 0.222(3) 0.475(2) 0.436(16) Uiso 0.5 1 d D . P C -1
H68A H 0.573038 0.223462 0.487749 0.524 Uiso 0.5 1 calc R . P C -1
H68B H 0.541603 0.194933 0.456927 0.524 Uiso 0.5 1 calc R . P C -1
C66 C 0.489(3) 0.288(2) 0.473(2) 0.436(16) Uiso 0.5 1 d D . P C -1
H66A H 0.496796 0.320003 0.482049 0.524 Uiso 0.5 1 calc R . P C -1
H66B H 0.462972 0.289746 0.454646 0.524 Uiso 0.5 1 calc R . P C -1
C67 C 0.531(2) 0.267(3) 0.4525(15) 0.436(16) Uiso 0.5 1 d D . P C -1
H67A H 0.557977 0.288017 0.453489 0.524 Uiso 0.5 1 calc R . P C -1
H67B H 0.524109 0.260003 0.424292 0.524 Uiso 0.5 1 calc R . P C -1
C69 C 0.504(4) 0.217(2) 0.508(2) 0.436(16) Uiso 0.5 1 d D . P C -1
H69A H 0.483318 0.190415 0.501464 0.524 Uiso 0.5 1 calc R . P C -1
H69B H 0.517817 0.211554 0.534156 0.524 Uiso 0.5 1 calc R . P C -1
C16 C 0.06746(16) 0.60852(16) 0.68394(14) 0.0476(11) Uani 1 1 d . . . . .
C31 C 0.1583(2) 0.18771(17) 0.44778(17) 0.0645(15) Uani 1 1 d . . . . .
C32 C 0.1651(3) 0.2070(3) 0.4058(2) 0.111(3) Uani 1 1 d . . . . .
H32A H 0.138099 0.225446 0.398330 0.166 Uiso 1 1 calc GR . . . .
H32B H 0.168794 0.181499 0.386978 0.166 Uiso 1 1 calc GR . . . .
H32C H 0.192702 0.226515 0.405244 0.166 Uiso 1 1 calc GR . . . .
C19 C 0.1036(3) 0.6388(3) 0.7013(3) 0.151(5) Uani 1 1 d . . . . .
H19A H 0.125563 0.619988 0.716423 0.226 Uiso 1 1 calc GR . . . .
H19B H 0.089225 0.661432 0.719000 0.226 Uiso 1 1 calc GR . . . .
H19C H 0.119953 0.654887 0.679873 0.226 Uiso 1 1 calc GR . . . .
C34 C 0.1999(4) 0.1571(3) 0.4579(3) 0.147(5) Uani 1 1 d . . . . .
H34A H 0.228058 0.175840 0.458074 0.221 Uiso 1 1 calc GR . . . .
H34B H 0.202844 0.132615 0.437989 0.221 Uiso 1 1 calc GR . . . .
H34C H 0.195466 0.143240 0.484251 0.221 Uiso 1 1 calc GR . . . .
C18 C 0.0353(4) 0.6392(4) 0.6598(3) 0.176(6) Uani 1 1 d . . . . .
H18A H 0.053162 0.655660 0.639466 0.265 Uiso 1 1 calc GR . . . .
H18B H 0.020368 0.661553 0.677406 0.265 Uiso 1 1 calc GR . . . .
H18C H 0.011785 0.620137 0.646829 0.265 Uiso 1 1 calc GR . . . .
C33 C 0.1156(3) 0.1579(3) 0.4499(3) 0.130(3) Uani 1 1 d . . . . .
H33A H 0.111596 0.146372 0.477055 0.195 Uiso 1 1 calc GR . . . .
H33B H 0.118849 0.131720 0.431603 0.195 Uiso 1 1 calc GR . . . .
H33C H 0.088527 0.176153 0.442273 0.195 Uiso 1 1 calc GR . . . .
C17 C 0.0382(5) 0.5870(3) 0.7154(4) 0.201(7) Uani 1 1 d . . . . .
H17A H 0.006942 0.582336 0.705135 0.301 Uiso 1 1 calc GR . . . .
H17B H 0.037094 0.607346 0.738660 0.301 Uiso 1 1 calc GR . . . .
H17C H 0.051454 0.557200 0.723090 0.301 Uiso 1 1 calc GR . . . .
C53 C 0.1252(2) 0.31050(18) 0.63891(19) 0.0668(15) Uani 1 1 d . . . . .
H53A H 0.141964 0.290059 0.657545 0.080 Uiso 1 1 calc R . . . .
H53B H 0.129533 0.298671 0.611542 0.080 Uiso 1 1 calc R . . . .
C50 C 0.1108(3) 0.3830(2) 0.6674(2) 0.087(2) Uani 1 1 d . . . . .
H50A H 0.105226 0.414411 0.656770 0.104 Uiso 1 1 calc R . . . .
H50B H 0.123200 0.385670 0.694703 0.104 Uiso 1 1 calc R . . . .
C52 C 0.0751(2) 0.3119(2) 0.6492(2) 0.0806(18) Uani 1 1 d . . . . .
H52A H 0.055819 0.308719 0.625010 0.097 Uiso 1 1 calc R . . . .
H52B H 0.067044 0.286921 0.668000 0.097 Uiso 1 1 calc R . . . .
C51 C 0.0685(3) 0.3562(4) 0.6671(4) 0.199(7) Uani 1 1 d . . . . .
H51A H 0.057606 0.351997 0.694773 0.239 Uiso 1 1 calc R . . . .
H51B H 0.044452 0.373226 0.652305 0.239 Uiso 1 1 calc R . . . .
C11 C 0.18472(16) 0.48345(15) 0.66727(12) 0.0435(10) Uani 1 1 d . . . . .
H11A H 0.207038 0.508537 0.672628 0.052 Uiso 1 1 calc R . . . .
H11B H 0.174052 0.472685 0.693654 0.052 Uiso 1 1 calc R . . . .


_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 N1 2.721(3) . ?
La1 N2 2.771(3) . ?
La1 N3 2.692(3) . ?
La1 O1 2.318(2) . ?
La1 O2 2.358(3) . ?
La1 O3 2.287(3) . ?
La1 O4 2.703(3) . ?
N1 C1 1.498(6) . ?
N1 C11 1.279(5) . ?
N2 C2 1.432(6) . ?
N2 C3 1.501(6) . ?
N3 C4 1.454(5) . ?
N3 C26 1.265(5) . ?
O1 C5 1.314(4) . ?
O2 C20 1.307(4) . ?
O3 C35 1.348(4) . ?
O4 C53 1.449(6) . ?
O4 C50 1.435(6) . ?
O5 C54 1.391(9) . ?
O5 C57 1.394(8) . ?
C1 C2 1.440(7) . ?
C3 C4 1.443(7) . ?
C5 C6 1.418(5) . ?
C5 C10 1.423(5) . ?
C6 C7 1.388(5) . ?
C6 C12 1.525(5) . ?
C7 C8 1.391(5) . ?
C8 C9 1.388(6) . ?
C8 C16 1.540(5) . ?
C9 C10 1.395(6) . ?
C10 C11 1.441(6) . ?
C12 C13 1.535(5) . ?
C12 C14 1.535(6) . ?
C12 C15 1.532(6) . ?
C20 C21 1.436(5) . ?
C20 C25 1.420(5) . ?
C21 C22 1.381(6) . ?
C21 C27 1.534(6) . ?
C22 C23 1.404(6) . ?
C23 C24 1.361(6) . ?
C23 C31 1.539(6) . ?
C24 C25 1.404(6) . ?
C25 C26 1.440(6) . ?
C27 C28 1.538(6) . ?
C27 C29 1.531(6) . ?
C27 C30 1.532(6) . ?
C35 C36 1.427(5) . ?
C35 C40 1.428(5) . ?
C36 C37 1.390(6) . ?
C36 C41 1.538(6) . ?
C37 C38 1.382(6) . ?
C38 C39 1.379(6) . ?
C38 C45 1.511(6) . ?
C39 C40 1.396(6) . ?
C40 C46 1.527(6) . ?
C41 C42 1.535(6) . ?
C41 C43 1.529(6) . ?
C41 C44 1.532(6) . ?
C46 C47 1.528(6) . ?
C46 C48 1.536(6) . ?
C46 C49 1.537(6) . ?
C54 C55 1.442(12) . ?
C55 C56 1.491(13) . ?
C56 C57 1.456(12) . ?
O6 C58 1.434(10) . ?
O6 C61 1.419(10) . ?
C58 C59 1.504(17) . ?
C59 C60 1.537(17) . ?
C60 C61 1.519(17) . ?
O7 C62 1.416(17) . ?
O7 C65 1.431(18) . ?
C62 C63 1.473(17) . ?
C63 C64 1.500(17) . ?
C64 C65 1.514(18) . ?
O8 C66 1.454(19) . ?
O8 C69 1.432(19) . ?
C68 C67 1.531(18) . ?
C68 C69 1.551(18) . ?
C66 C67 1.517(18) . ?
C16 C19 1.471(8) . ?
C16 C18 1.508(9) . ?
C16 C17 1.477(10) . ?
C31 C32 1.516(9) . ?
C31 C34 1.521(9) . ?
C31 C33 1.498(10) . ?
C53 C52 1.479(8) . ?
C50 C51 1.437(10) . ?
C52 C51 1.415(10) . ?

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
N1 La1 N2 63.07(10) . . ?
N3 La1 N1 115.60(10) . . ?
N3 La1 N2 63.80(10) . . ?
N3 La1 O4 74.09(10) . . ?
O1 La1 N1 67.44(9) . . ?
O1 La1 N2 129.72(9) . . ?
O1 La1 N3 153.94(10) . . ?
O1 La1 O2 96.11(9) . . ?
O1 La1 O4 82.51(10) . . ?
O2 La1 N1 148.55(11) . . ?
O2 La1 N2 131.51(9) . . ?
O2 La1 N3 67.80(9) . . ?
O2 La1 O4 76.80(10) . . ?
O3 La1 N1 108.74(11) . . ?
O3 La1 N2 86.38(10) . . ?
O3 La1 N3 101.45(10) . . ?
O3 La1 O1 101.62(9) . . ?
O3 La1 O2 100.58(9) . . ?
O3 La1 O4 175.39(10) . . ?
O4 La1 N1 74.64(11) . . ?
O4 La1 N2 92.55(11) . . ?
C1 N1 La1 115.6(3) . . ?
C11 N1 La1 129.1(3) . . ?
C11 N1 C1 115.3(4) . . ?
C2 N2 La1 107.4(3) . . ?
C2 N2 C3 113.9(4) . . ?
C3 N2 La1 111.3(3) . . ?
C4 N3 La1 115.3(3) . . ?
C26 N3 La1 128.3(3) . . ?
C26 N3 C4 116.0(3) . . ?
C5 O1 La1 150.2(2) . . ?
C20 O2 La1 143.8(2) . . ?
C35 O3 La1 176.5(2) . . ?
C53 O4 La1 123.5(3) . . ?
C50 O4 La1 123.6(3) . . ?
C50 O4 C53 107.4(4) . . ?
C54 O5 C57 108.0(6) . . ?
C2 C1 N1 111.6(4) . . ?
N2 C2 C1 112.9(4) . . ?
C4 C3 N2 112.2(4) . . ?
C3 C4 N3 111.9(4) . . ?
O1 C5 C6 122.3(3) . . ?
O1 C5 C10 119.9(3) . . ?
C6 C5 C10 117.8(3) . . ?
C5 C6 C12 120.2(3) . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 C12 121.3(3) . . ?
C6 C7 C8 124.7(4) . . ?
C7 C8 C16 122.4(4) . . ?
C9 C8 C7 116.1(4) . . ?
C9 C8 C16 121.4(4) . . ?
C8 C9 C10 122.2(4) . . ?
C5 C10 C11 123.6(3) . . ?
C9 C10 C5 120.6(4) . . ?
C9 C10 C11 115.8(4) . . ?
C6 C12 C13 112.3(3) . . ?
C6 C12 C14 108.4(3) . . ?
C6 C12 C15 111.5(3) . . ?
C14 C12 C13 108.7(3) . . ?
C15 C12 C13 106.5(3) . . ?
C15 C12 C14 109.3(4) . . ?
O2 C20 C21 122.1(3) . . ?
O2 C20 C25 120.9(3) . . ?
C25 C20 C21 117.0(3) . . ?
C20 C21 C27 120.7(3) . . ?
C22 C21 C20 118.1(4) . . ?
C22 C21 C27 121.2(4) . . ?
C21 C22 C23 124.8(4) . . ?
C22 C23 C31 120.1(4) . . ?
C24 C23 C22 116.3(4) . . ?
C24 C23 C31 123.5(4) . . ?
C23 C24 C25 122.3(4) . . ?
C20 C25 C26 123.4(3) . . ?
C24 C25 C20 120.8(4) . . ?
C24 C25 C26 115.8(4) . . ?
N3 C26 C25 129.2(4) . . ?
C21 C27 C28 110.0(3) . . ?
C29 C27 C21 109.2(4) . . ?
C29 C27 C28 110.4(4) . . ?
C29 C27 C30 108.2(4) . . ?
C30 C27 C21 112.2(4) . . ?
C30 C27 C28 106.9(4) . . ?
O3 C35 C36 120.7(3) . . ?
O3 C35 C40 120.3(3) . . ?
C36 C35 C40 119.0(3) . . ?
C35 C36 C41 122.3(3) . . ?
C37 C36 C35 118.7(4) . . ?
C37 C36 C41 119.1(4) . . ?
C38 C37 C36 123.3(4) . . ?
C37 C38 C45 121.5(4) . . ?
C39 C38 C37 117.2(4) . . ?
C39 C38 C45 121.2(4) . . ?
C38 C39 C40 123.6(4) . . ?
C35 C40 C46 122.5(3) . . ?
C39 C40 C35 118.1(4) . . ?
C39 C40 C46 119.4(4) . . ?
C42 C41 C36 109.9(4) . . ?
C43 C41 C36 110.5(3) . . ?
C43 C41 C42 110.6(4) . . ?
C43 C41 C44 106.2(4) . . ?
C44 C41 C36 113.1(4) . . ?
C44 C41 C42 106.4(4) . . ?
C40 C46 C47 110.5(3) . . ?
C40 C46 C48 109.9(3) . . ?
C40 C46 C49 113.3(4) . . ?
C47 C46 C48 110.3(4) . . ?
C47 C46 C49 106.2(4) . . ?
C48 C46 C49 106.4(4) . . ?
O5 C54 C55 106.2(7) . . ?
C54 C55 C56 104.0(9) . . ?
C57 C56 C55 106.2(8) . . ?
O5 C57 C56 105.5(7) . . ?
C61 O6 C58 101.7(18) . . ?
O6 C58 C59 105.5(13) . . ?
C58 C59 C60 103.0(11) . . ?
C61 C60 C59 102.8(12) . . ?
O6 C61 C60 104.8(13) . . ?
C62 O7 C65 116(2) . . ?
O7 C62 C63 100(2) . . ?
C62 C63 C64 108.5(14) . . ?
C63 C64 C65 107.0(14) . . ?
O7 C65 C64 99.8(19) . . ?
C69 O8 C66 112(2) . . ?
C67 C68 C69 106.0(13) . . ?
O8 C66 C67 108.0(13) . . ?
C66 C67 C68 106.3(12) . . ?
O8 C69 C68 107.0(15) . . ?
C19 C16 C8 111.4(4) . . ?
C19 C16 C18 107.2(7) . . ?
C19 C16 C17 111.7(8) . . ?
C18 C16 C8 111.9(4) . . ?
C17 C16 C8 108.6(5) . . ?
C17 C16 C18 106.0(8) . . ?
C32 C31 C23 109.0(5) . . ?
C32 C31 C34 108.4(7) . . ?
C34 C31 C23 110.8(5) . . ?
C33 C31 C23 110.1(5) . . ?
C33 C31 C32 110.9(6) . . ?
C33 C31 C34 107.6(7) . . ?
O4 C53 C52 106.8(4) . . ?
O4 C50 C51 105.0(5) . . ?
C51 C52 C53 104.5(6) . . ?
C52 C51 C50 111.9(6) . . ?
N1 C11 C10 129.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_g130524b_sq
_audit_block_doi                 10.5517/ccdc.csd.cc24d3b0
_database_code_depnum_ccdc_archive 'CCDC 1977841'
loop_
_audit_author_name
_audit_author_address
salen
;SOOCHOW UNIVERSIYT
China
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H68 La N3 O4'
_chemical_formula_sum            'C42 H68 La N3 O4'
_chemical_formula_weight         817.90
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3685(4)
_cell_length_b                   13.2339(5)
_cell_length_c                   18.9841(8)
_cell_angle_alpha                101.370(3)
_cell_angle_beta                 105.032(4)
_cell_angle_gamma                92.632(3)
_cell_volume                     2453.43(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7220
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      28.4130
_cell_measurement_theta_min      3.7720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22665
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.157
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8547
_reflns_number_total             9959
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         9959
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+1.9956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2-N2
 0.9 with sigma of 0.02
 C16-C17 \\sim C16-C18 \\sim C16-C19 \\sim C16-C17A \\sim C16-C18A \\sim
C16-C19A
 with sigma of 0.02
 C35-C36 \\sim C35-C37 \\sim C35-C38 \\sim C35-C36A \\sim C35-C37A \\sim
C35-C38A
 with sigma of 0.02
3. Rigid bond restraints
 C35, C36, C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C17A) = Uanis(C18A) = Uanis(C19A)
Uanis(C36) = Uanis(C37) = Uanis(C38) = Uanis(C36A) = Uanis(C37A) = Uanis(C38A)
5. Others
 Fixed Sof: C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C17A(0.5) H17D(0.5)
 H17E(0.5) H17F(0.5) C18A(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C19A(0.5)
 H19D(0.5) H19E(0.5) H19F(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C37(0.5)
 H37A(0.5) H37B(0.5) H37C(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C36A(0.5)
 H36D(0.5) H36E(0.5) H36F(0.5) C37A(0.5) H37D(0.5) H37E(0.5) H37F(0.5)
 C38A(0.5) H38D(0.5) H38E(0.5) H38F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C39(H39A,H39B), C40(H40A,
 H40B), C41(H41A,H41B), C42(H42A,H42B)
6.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C17A(H17D,H17E,
 H17F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C36A(H36D,H36E,H36F), C37A(H37D,H37E,
 H37F), C38A(H38D,H38E,H38F)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C22(H22), C24(H24), C26(H26)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.51963(2) 0.87691(2) 0.63878(2) 0.03063(8) Uani 1 1 d . . . . .
N1 N 0.5812(3) 0.8881(2) 0.50727(16) 0.0334(6) Uani 1 1 d . . . . .
N2 N 0.7384(3) 1.0090(2) 0.64816(18) 0.0400(7) Uani 1 1 d D . . . .
H2 H 0.705(4) 1.063(2) 0.632(2) 0.048 Uiso 1 1 d D U . . .
N3 N 0.7002(4) 0.9342(3) 0.7728(2) 0.0816(14) Uani 1 1 d . . . . .
O1 O 0.3496(2) 0.79412(17) 0.53115(13) 0.0342(5) Uani 1 1 d . . . . .
O2 O 0.4942(2) 0.76682(19) 0.71819(14) 0.0427(6) Uani 1 1 d . . . . .
O3 O 0.4070(3) 1.0041(2) 0.67640(15) 0.0485(7) Uani 1 1 d . . . . .
O4 O 0.6777(3) 0.7297(2) 0.60925(19) 0.0614(8) Uani 1 1 d . . . . .
C1 C 0.7042(3) 0.9545(3) 0.5144(2) 0.0413(8) Uani 1 1 d . . . . .
H1A H 0.680308 1.022933 0.506390 0.050 Uiso 1 1 calc R U . . .
H1B H 0.746395 0.924005 0.475655 0.050 Uiso 1 1 calc R U . . .
C2 C 0.8020(4) 0.9663(3) 0.5895(2) 0.0426(9) Uani 1 1 d . . . . .
H2A H 0.831733 0.898775 0.596189 0.051 Uiso 1 1 calc R U . . .
H2B H 0.880893 1.012790 0.593055 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8375(5) 1.0297(4) 0.7226(3) 0.0694(13) Uani 1 1 d . U . . .
H3A H 0.896674 0.974070 0.724269 0.083 Uiso 1 1 calc R U . . .
H3B H 0.893054 1.094727 0.729423 0.083 Uiso 1 1 calc R U . . .
C4 C 0.7767(6) 1.0370(4) 0.7829(3) 0.0818(15) Uani 1 1 d . U . . .
H4A H 0.716057 1.091667 0.781887 0.098 Uiso 1 1 calc R U . . .
H4B H 0.845693 1.053297 0.830957 0.098 Uiso 1 1 calc R U . . .
C5 C 0.3091(3) 0.7603(2) 0.45888(18) 0.0292(7) Uani 1 1 d . . . . .
C6 C 0.1748(3) 0.7128(2) 0.42185(19) 0.0320(7) Uani 1 1 d . . . . .
C7 C 0.1420(4) 0.6718(3) 0.3460(2) 0.0375(8) Uani 1 1 d . . . . .
H7 H 0.054377 0.639828 0.322540 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2304(4) 0.6747(3) 0.3014(2) 0.0400(8) Uani 1 1 d . . . . .
C9 C 0.3554(4) 0.7269(3) 0.3367(2) 0.0394(8) Uani 1 1 d . . . . .
H9 H 0.416216 0.732868 0.308224 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3959(3) 0.7717(2) 0.41338(19) 0.0318(7) Uani 1 1 d . . . . .
C11 C 0.5251(3) 0.8346(3) 0.4416(2) 0.0361(8) Uani 1 1 d . . . . .
H11 H 0.574170 0.836003 0.406420 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0718(3) 0.7092(3) 0.4669(2) 0.0375(8) Uani 1 1 d . . . . .
C13 C 0.0549(4) 0.8199(3) 0.5040(3) 0.0525(10) Uani 1 1 d . . . . .
H13A H 0.141311 0.854049 0.535360 0.079 Uiso 1 1 calc R U . . .
H13B H -0.006929 0.817587 0.534374 0.079 Uiso 1 1 calc R U . . .
H13C H 0.019682 0.858156 0.465770 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1182(4) 0.6464(3) 0.5271(2) 0.0518(10) Uani 1 1 d . . . . .
H14A H 0.122204 0.575054 0.503361 0.078 Uiso 1 1 calc R U . . .
H14B H 0.055202 0.648578 0.557115 0.078 Uiso 1 1 calc R U . . .
H14C H 0.206494 0.675732 0.558771 0.078 Uiso 1 1 calc R U . . .
C15 C -0.0661(4) 0.6587(4) 0.4182(3) 0.0593(11) Uani 1 1 d . . . . .
H15A H -0.099648 0.697561 0.380076 0.089 Uiso 1 1 calc R U . . .
H15B H -0.127632 0.658513 0.448929 0.089 Uiso 1 1 calc R U . . .
H15C H -0.058725 0.588054 0.394570 0.089 Uiso 1 1 calc R U . . .
C16 C 0.1870(4) 0.6224(3) 0.2175(2) 0.0520(10) Uani 1 1 d D . . . .
C17 C 0.1419(13) 0.5074(7) 0.2068(7) 0.0775(15) Uani 0.5 1 d D . P A 1
H17A H 0.072153 0.500063 0.231479 0.116 Uiso 0.5 1 calc R U P A 1
H17B H 0.107265 0.476962 0.153844 0.116 Uiso 0.5 1 calc R U P A 1
H17C H 0.217783 0.472386 0.228170 0.116 Uiso 0.5 1 calc R U P A 1
C18 C 0.0707(13) 0.6803(8) 0.1800(8) 0.0775(15) Uani 0.5 1 d D . P A 1
H18A H 0.101976 0.752831 0.187626 0.116 Uiso 0.5 1 calc R U P A 1
H18B H 0.040448 0.650000 0.126865 0.116 Uiso 0.5 1 calc R U P A 1
H18C H -0.003135 0.674136 0.202006 0.116 Uiso 0.5 1 calc R U P A 1
C19 C 0.2978(15) 0.6340(9) 0.1782(9) 0.0775(15) Uani 0.5 1 d D . P A 1
H19A H 0.326488 0.706874 0.185013 0.116 Uiso 0.5 1 calc R U P A 1
H19B H 0.373605 0.598871 0.199648 0.116 Uiso 0.5 1 calc R U P A 1
H19C H 0.263087 0.603447 0.125323 0.116 Uiso 0.5 1 calc R U P A 1
C17A C 0.2005(13) 0.5072(7) 0.2090(7) 0.0775(15) Uani 0.5 1 d D . P A 2
H17D H 0.289959 0.496936 0.236705 0.116 Uiso 0.5 1 calc R U P A 2
H17E H 0.134544 0.475656 0.228333 0.116 Uiso 0.5 1 calc R U P A 2
H17F H 0.185770 0.475302 0.156607 0.116 Uiso 0.5 1 calc R U P A 2
C18A C 0.0524(12) 0.6495(8) 0.1771(8) 0.0775(15) Uani 0.5 1 d D . P A 2
H18D H 0.052809 0.724273 0.185566 0.116 Uiso 0.5 1 calc R U P A 2
H18E H 0.034396 0.620725 0.124000 0.116 Uiso 0.5 1 calc R U P A 2
H18F H -0.016829 0.621080 0.195725 0.116 Uiso 0.5 1 calc R U P A 2
C19A C 0.2870(16) 0.6617(9) 0.1779(9) 0.0775(15) Uani 0.5 1 d D . P A 2
H19D H 0.376758 0.646662 0.201273 0.116 Uiso 0.5 1 calc R U P A 2
H19E H 0.260676 0.627090 0.125556 0.116 Uiso 0.5 1 calc R U P A 2
H19F H 0.285761 0.735902 0.182254 0.116 Uiso 0.5 1 calc R U P A 2
C20 C 0.5361(3) 0.7445(3) 0.7841(2) 0.0381(8) Uani 1 1 d . . . . .
C21 C 0.4755(3) 0.6569(3) 0.8030(2) 0.0371(8) Uani 1 1 d . . . . .
C22 C 0.5250(4) 0.6410(3) 0.8747(2) 0.0399(8) Uani 1 1 d . . . . .
H22 H 0.485194 0.583548 0.886482 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6295(4) 0.7033(3) 0.9312(2) 0.0396(8) Uani 1 1 d . . . . .
C24 C 0.6880(4) 0.7844(3) 0.9116(2) 0.0465(9) Uani 1 1 d . . . . .
H24 H 0.760071 0.827012 0.947239 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6445(4) 0.8065(3) 0.8403(2) 0.0469(9) Uani 1 1 d . . . . .
C26 C 0.7163(5) 0.8964(4) 0.8302(3) 0.0719(15) Uani 1 1 d . . . . .
H26 H 0.784413 0.931710 0.872256 0.086 Uiso 1 1 calc R U . . .
C27 C 0.3580(4) 0.5868(3) 0.7461(2) 0.0441(9) Uani 1 1 d . . . . .
C28 C 0.3973(5) 0.5394(3) 0.6756(2) 0.0563(11) Uani 1 1 d . . . . .
H28A H 0.426383 0.594304 0.654326 0.084 Uiso 1 1 calc R U . . .
H28B H 0.320591 0.497000 0.639623 0.084 Uiso 1 1 calc R U . . .
H28C H 0.470024 0.496830 0.688100 0.084 Uiso 1 1 calc R U . . .
C29 C 0.2381(4) 0.6505(4) 0.7263(3) 0.0585(11) Uani 1 1 d . . . . .
H29A H 0.210519 0.677314 0.770888 0.088 Uiso 1 1 calc R U . . .
H29B H 0.163966 0.606498 0.689290 0.088 Uiso 1 1 calc R U . . .
H29C H 0.264441 0.707656 0.706251 0.088 Uiso 1 1 calc R U . . .
C30 C 0.3108(5) 0.4974(4) 0.7775(3) 0.0696(14) Uani 1 1 d . . . . .
H30A H 0.384689 0.456494 0.791752 0.104 Uiso 1 1 calc R U . . .
H30B H 0.237415 0.453795 0.739646 0.104 Uiso 1 1 calc R U . . .
H30C H 0.280533 0.525475 0.820976 0.104 Uiso 1 1 calc R U . . .
C31 C 0.6738(4) 0.6785(3) 1.0091(2) 0.0462(9) Uani 1 1 d . . . . .
C32 C 0.5520(5) 0.6715(4) 1.0403(3) 0.0692(13) Uani 1 1 d . . . . .
H32A H 0.484500 0.618134 1.006665 0.104 Uiso 1 1 calc R U . . .
H32B H 0.514779 0.737582 1.044982 0.104 Uiso 1 1 calc R U . . .
H32C H 0.579785 0.654235 1.089009 0.104 Uiso 1 1 calc R U . . .
C33 C 0.7338(6) 0.5739(3) 1.0034(3) 0.0699(14) Uani 1 1 d . . . . .
H33A H 0.757064 0.556396 1.052090 0.105 Uiso 1 1 calc R U . . .
H33B H 0.813774 0.578970 0.986259 0.105 Uiso 1 1 calc R U . . .
H33C H 0.668412 0.520448 0.968204 0.105 Uiso 1 1 calc R U . . .
C34 C 0.7787(4) 0.7621(3) 1.0638(2) 0.0545(10) Uani 1 1 d . . . . .
H34A H 0.740307 0.827684 1.069774 0.082 Uiso 1 1 calc R U . . .
H34B H 0.855971 0.768896 1.044567 0.082 Uiso 1 1 calc R U . . .
H34C H 0.806498 0.742832 1.111817 0.082 Uiso 1 1 calc R U . . .
C35 C 0.3334(4) 1.0464(3) 0.7266(2) 0.0474(9) Uani 1 1 d D U . . .
C36 C 0.2029(11) 0.9796(10) 0.7099(8) 0.0995(17) Uani 0.5 1 d D U P B 1
H36A H 0.152541 1.008548 0.744186 0.149 Uiso 0.5 1 calc R U P B 1
H36B H 0.150931 0.977317 0.658985 0.149 Uiso 0.5 1 calc R U P B 1
H36C H 0.221309 0.910065 0.715583 0.149 Uiso 0.5 1 calc R U P B 1
C37 C 0.3226(15) 1.1624(8) 0.7277(8) 0.0995(17) Uani 0.5 1 d D U P B 1
H37A H 0.272054 1.190274 0.762245 0.149 Uiso 0.5 1 calc R U P B 1
H37B H 0.411821 1.199254 0.743505 0.149 Uiso 0.5 1 calc R U P B 1
H37C H 0.276965 1.170807 0.677978 0.149 Uiso 0.5 1 calc R U P B 1
C38 C 0.4147(12) 1.0419(11) 0.8074(6) 0.0995(17) Uani 0.5 1 d D U P B 1
H38A H 0.365697 1.070629 0.842540 0.149 Uiso 0.5 1 calc R U P B 1
H38B H 0.427487 0.970451 0.810049 0.149 Uiso 0.5 1 calc R U P B 1
H38C H 0.501460 1.081822 0.819864 0.149 Uiso 0.5 1 calc R U P B 1
C36A C 0.2573(14) 0.9586(9) 0.7473(8) 0.0995(17) Uani 0.5 1 d D . P B 2
H36D H 0.207312 0.988237 0.781597 0.149 Uiso 0.5 1 calc R U P B 2
H36E H 0.195687 0.916624 0.702355 0.149 Uiso 0.5 1 calc R U P B 2
H36F H 0.321042 0.915593 0.770762 0.149 Uiso 0.5 1 calc R U P B 2
C37A C 0.2221(12) 1.1046(11) 0.6836(7) 0.0995(17) Uani 0.5 1 d D . P B 2
H37D H 0.169732 1.134648 0.716516 0.149 Uiso 0.5 1 calc R U P B 2
H37E H 0.263556 1.159202 0.666838 0.149 Uiso 0.5 1 calc R U P B 2
H37F H 0.163889 1.056237 0.640766 0.149 Uiso 0.5 1 calc R U P B 2
C38A C 0.4267(12) 1.1193(10) 0.7915(7) 0.0995(17) Uani 0.5 1 d D . P B 2
H38D H 0.377556 1.148831 0.826371 0.149 Uiso 0.5 1 calc R U P B 2
H38E H 0.497181 1.082234 0.816272 0.149 Uiso 0.5 1 calc R U P B 2
H38F H 0.466149 1.174297 0.774288 0.149 Uiso 0.5 1 calc R U P B 2
C39 C 0.7790(6) 0.6921(4) 0.6622(4) 0.0835(17) Uani 1 1 d . . . . .
H39A H 0.746240 0.681145 0.704359 0.100 Uiso 1 1 calc R U . . .
H39B H 0.859946 0.741416 0.681192 0.100 Uiso 1 1 calc R U . . .
C40 C 0.8080(6) 0.5907(4) 0.6192(4) 0.0849(18) Uani 1 1 d . . . . .
H40A H 0.876014 0.602165 0.593348 0.102 Uiso 1 1 calc R U . . .
H40B H 0.839060 0.543601 0.652481 0.102 Uiso 1 1 calc R U . . .
C41 C 0.6769(6) 0.5488(4) 0.5651(4) 0.0886(19) Uani 1 1 d . . . . .
H41A H 0.618418 0.514308 0.588256 0.106 Uiso 1 1 calc R U . . .
H41B H 0.687994 0.500140 0.521469 0.106 Uiso 1 1 calc R U . . .
C42 C 0.6227(6) 0.6468(4) 0.5444(3) 0.0797(16) Uani 1 1 d . . . . .
H42A H 0.650670 0.660847 0.501501 0.096 Uiso 1 1 calc R U . . .
H42B H 0.524430 0.639649 0.531562 0.096 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 N1 2.761(3) . ?
La1 N2 2.745(3) . ?
La1 N3 2.681(4) . ?
La1 O1 2.357(2) . ?
La1 O2 2.346(2) . ?
La1 O3 2.201(2) . ?
La1 O4 2.671(3) . ?
N1 C1 1.475(4) . ?
N1 C11 1.278(4) . ?
N2 H2 0.885(18) . ?
N2 C2 1.471(5) . ?
N2 C3 1.482(6) . ?
N3 C4 1.495(6) . ?
N3 C26 1.263(5) . ?
O1 C5 1.304(4) . ?
O2 C20 1.311(4) . ?
O3 C35 1.418(4) . ?
O4 C39 1.434(6) . ?
O4 C42 1.445(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C2 1.494(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.434(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.437(5) . ?
C5 C10 1.421(5) . ?
C6 C7 1.380(5) . ?
C6 C12 1.537(5) . ?
C7 H7 0.9400 . ?
C7 C8 1.404(5) . ?
C8 C9 1.375(5) . ?
C8 C16 1.544(5) . ?
C9 H9 0.9400 . ?
C9 C10 1.403(5) . ?
C10 C11 1.458(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.534(5) . ?
C12 C14 1.534(5) . ?
C12 C15 1.526(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.529(10) . ?
C16 C18 1.550(11) . ?
C16 C19 1.540(11) . ?
C16 C17A 1.518(10) . ?
C16 C18A 1.505(11) . ?
C16 C19A 1.555(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C17A H17D 0.9700 . ?
C17A H17E 0.9700 . ?
C17A H17F 0.9700 . ?
C18A H18D 0.9700 . ?
C18A H18E 0.9700 . ?
C18A H18F 0.9700 . ?
C19A H19D 0.9700 . ?
C19A H19E 0.9700 . ?
C19A H19F 0.9700 . ?
C20 C21 1.442(5) . ?
C20 C25 1.422(5) . ?
C21 C22 1.386(5) . ?
C21 C27 1.526(5) . ?
C22 H22 0.9400 . ?
C22 C23 1.404(5) . ?
C23 C24 1.369(5) . ?
C23 C31 1.535(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.403(5) . ?
C25 C26 1.446(5) . ?
C26 H26 0.9400 . ?
C27 C28 1.526(6) . ?
C27 C29 1.541(6) . ?
C27 C30 1.540(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.534(6) . ?
C31 C33 1.539(6) . ?
C31 C34 1.529(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 C36 1.506(11) . ?
C35 C37 1.541(10) . ?
C35 C38 1.561(11) . ?
C35 C36A 1.544(11) . ?
C35 C37A 1.560(11) . ?
C35 C38A 1.487(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C36A H36D 0.9700 . ?
C36A H36E 0.9700 . ?
C36A H36F 0.9700 . ?
C37A H37D 0.9700 . ?
C37A H37E 0.9700 . ?
C37A H37F 0.9700 . ?
C38A H38D 0.9700 . ?
C38A H38E 0.9700 . ?
C38A H38F 0.9700 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 C40 1.513(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 C41 1.480(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 C42 1.518(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 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
N2 La1 N1 62.59(9) . . ?
N3 La1 N1 122.60(11) . . ?
N3 La1 N2 63.29(10) . . ?
O1 La1 N1 66.70(8) . . ?
O1 La1 N2 128.15(9) . . ?
O1 La1 N3 167.23(9) . . ?
O1 La1 O4 89.80(9) . . ?
O2 La1 N1 144.69(9) . . ?
O2 La1 N2 128.94(9) . . ?
O2 La1 N3 68.36(9) . . ?
O2 La1 O1 98.97(8) . . ?
O2 La1 O4 77.22(9) . . ?
O3 La1 N1 113.12(9) . . ?
O3 La1 N2 93.16(10) . . ?
O3 La1 N3 87.33(14) . . ?
O3 La1 O1 96.93(9) . . ?
O3 La1 O2 100.20(10) . . ?
O3 La1 O4 173.11(10) . . ?
O4 La1 N1 70.91(9) . . ?
O4 La1 N2 83.75(9) . . ?
O4 La1 N3 85.78(14) . . ?
C1 N1 La1 116.3(2) . . ?
C11 N1 La1 128.2(2) . . ?
C11 N1 C1 115.0(3) . . ?
La1 N2 H2 105(3) . . ?
C2 N2 La1 109.5(2) . . ?
C2 N2 H2 102(3) . . ?
C2 N2 C3 110.4(3) . . ?
C3 N2 La1 112.8(2) . . ?
C3 N2 H2 117(3) . . ?
C4 N3 La1 112.5(3) . . ?
C26 N3 La1 130.4(3) . . ?
C26 N3 C4 116.3(4) . . ?
C5 O1 La1 149.6(2) . . ?
C20 O2 La1 147.4(2) . . ?
C35 O3 La1 147.7(2) . . ?
C39 O4 La1 127.2(3) . . ?
C39 O4 C42 108.8(4) . . ?
C42 O4 La1 117.3(3) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.7(3) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C2 C1 109.8(3) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 N2 113.2(4) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
N3 C4 H4A 110.3 . . ?
N3 C4 H4B 110.3 . . ?
C3 C4 N3 107.1(5) . . ?
C3 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
O1 C5 C6 121.7(3) . . ?
O1 C5 C10 120.9(3) . . ?
C10 C5 C6 117.3(3) . . ?
C5 C6 C12 119.7(3) . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 C12 121.7(3) . . ?
C6 C7 H7 117.7 . . ?
C6 C7 C8 124.5(3) . . ?
C8 C7 H7 117.7 . . ?
C7 C8 C16 121.0(3) . . ?
C9 C8 C7 116.2(3) . . ?
C9 C8 C16 122.8(3) . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.7(3) . . ?
C10 C9 H9 118.7 . . ?
C5 C10 C11 122.9(3) . . ?
C9 C10 C5 120.3(3) . . ?
C9 C10 C11 116.6(3) . . ?
N1 C11 C10 129.1(3) . . ?
N1 C11 H11 115.4 . . ?
C10 C11 H11 115.4 . . ?
C13 C12 C6 109.4(3) . . ?
C14 C12 C6 110.4(3) . . ?
C14 C12 C13 109.6(3) . . ?
C15 C12 C6 112.5(3) . . ?
C15 C12 C13 107.7(3) . . ?
C15 C12 C14 107.2(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 C18 106.7(6) . . ?
C8 C16 C19A 109.8(7) . . ?
C17 C16 C8 110.3(6) . . ?
C17 C16 C18 111.2(7) . . ?
C17 C16 C19 109.4(7) . . ?
C19 C16 C8 113.2(7) . . ?
C19 C16 C18 106.0(9) . . ?
C17A C16 C8 108.9(6) . . ?
C17A C16 C19A 104.7(7) . . ?
C18A C16 C8 112.9(6) . . ?
C18A C16 C17A 115.1(7) . . ?
C18A C16 C19A 104.9(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16 C18A H18D 109.5 . . ?
C16 C18A H18E 109.5 . . ?
C16 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16 C19A H19D 109.5 . . ?
C16 C19A H19E 109.5 . . ?
C16 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
O2 C20 C21 122.0(3) . . ?
O2 C20 C25 120.8(3) . . ?
C25 C20 C21 117.1(3) . . ?
C20 C21 C27 120.6(3) . . ?
C22 C21 C20 117.8(3) . . ?
C22 C21 C27 121.6(3) . . ?
C21 C22 H22 117.2 . . ?
C21 C22 C23 125.5(3) . . ?
C23 C22 H22 117.2 . . ?
C22 C23 C31 120.6(3) . . ?
C24 C23 C22 115.8(3) . . ?
C24 C23 C31 123.6(3) . . ?
C23 C24 H24 118.7 . . ?
C23 C24 C25 122.6(3) . . ?
C25 C24 H24 118.7 . . ?
C20 C25 C26 124.0(3) . . ?
C24 C25 C20 121.1(3) . . ?
C24 C25 C26 114.9(3) . . ?
N3 C26 C25 129.0(4) . . ?
N3 C26 H26 115.5 . . ?
C25 C26 H26 115.5 . . ?
C21 C27 C29 109.2(3) . . ?
C21 C27 C30 111.8(3) . . ?
C28 C27 C21 110.7(3) . . ?
C28 C27 C29 109.8(3) . . ?
C28 C27 C30 107.8(4) . . ?
C30 C27 C29 107.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C33 109.5(3) . . ?
C32 C31 C23 109.6(3) . . ?
C32 C31 C33 109.0(4) . . ?
C34 C31 C23 111.7(3) . . ?
C34 C31 C32 108.1(4) . . ?
C34 C31 C33 108.8(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 109.4(5) . . ?
O3 C35 C37 110.4(5) . . ?
O3 C35 C38 108.4(5) . . ?
O3 C35 C36A 110.1(5) . . ?
O3 C35 C37A 107.3(5) . . ?
O3 C35 C38A 108.6(5) . . ?
C36 C35 C37 116.1(8) . . ?
C36 C35 C38 106.7(8) . . ?
C37 C35 C38 105.4(8) . . ?
C36A C35 C37A 105.3(8) . . ?
C38A C35 C36A 114.5(8) . . ?
C38A C35 C37A 110.7(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35 C37A H37D 109.5 . . ?
C35 C37A H37E 109.5 . . ?
C35 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35 C38A H38D 109.5 . . ?
C35 C38A H38E 109.5 . . ?
C35 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
O4 C39 H39A 110.7 . . ?
O4 C39 H39B 110.7 . . ?
O4 C39 C40 105.1(5) . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 H39A 110.7 . . ?
C40 C39 H39B 110.7 . . ?
C39 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
C41 C40 C39 103.7(4) . . ?
C41 C40 H40A 111.0 . . ?
C41 C40 H40B 111.0 . . ?
C40 C41 H41A 111.5 . . ?
C40 C41 H41B 111.5 . . ?
C40 C41 C42 101.4(4) . . ?
H41A C41 H41B 109.3 . . ?
C42 C41 H41A 111.5 . . ?
C42 C41 H41B 111.5 . . ?
O4 C42 C41 106.5(5) . . ?
O4 C42 H42A 110.4 . . ?
O4 C42 H42B 110.4 . . ?
C41 C42 H42A 110.4 . . ?
C41 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?

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
La1 N1 C1 C2 24.8(4) . . . . ?
La1 N1 C11 C10 16.4(5) . . . . ?
La1 N2 C2 C1 60.2(3) . . . . ?
La1 N2 C3 C4 -37.1(5) . . . . ?
La1 N3 C4 C3 -56.2(5) . . . . ?
La1 N3 C26 C25 3.0(10) . . . . ?
La1 O1 C5 C6 -178.0(3) . . . . ?
La1 O1 C5 C10 0.3(6) . . . . ?
La1 O2 C20 C21 -179.5(3) . . . . ?
La1 O2 C20 C25 0.5(7) . . . . ?
La1 O3 C35 C36 -68.1(8) . . . . ?
La1 O3 C35 C37 162.9(7) . . . . ?
La1 O3 C35 C38 47.9(8) . . . . ?
La1 O3 C35 C36A -32.1(9) . . . . ?
La1 O3 C35 C37A -146.2(7) . . . . ?
La1 O3 C35 C38A 94.0(8) . . . . ?
La1 O4 C39 C40 163.8(3) . . . . ?
La1 O4 C42 C41 -143.3(3) . . . . ?
N1 C1 C2 N2 -57.2(4) . . . . ?
N2 C3 C4 N3 62.1(6) . . . . ?
O1 C5 C6 C7 -175.2(3) . . . . ?
O1 C5 C6 C12 5.1(4) . . . . ?
O1 C5 C10 C9 174.3(3) . . . . ?
O1 C5 C10 C11 -9.8(5) . . . . ?
O2 C20 C21 C22 -178.6(3) . . . . ?
O2 C20 C21 C27 -0.5(5) . . . . ?
O2 C20 C25 C24 178.6(4) . . . . ?
O2 C20 C25 C26 -0.3(7) . . . . ?
O4 C39 C40 C41 -32.8(6) . . . . ?
C1 N1 C11 C10 -171.9(3) . . . . ?
C2 N2 C3 C4 -159.9(4) . . . . ?
C3 N2 C2 C1 -175.1(3) . . . . ?
C4 N3 C26 C25 171.4(5) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C5 C6 C12 C13 58.8(4) . . . . ?
C5 C6 C12 C14 -61.9(4) . . . . ?
C5 C6 C12 C15 178.4(3) . . . . ?
C5 C10 C11 N1 -0.4(5) . . . . ?
C6 C5 C10 C9 -7.3(4) . . . . ?
C6 C5 C10 C11 168.5(3) . . . . ?
C6 C7 C8 C9 -3.4(5) . . . . ?
C6 C7 C8 C16 177.2(3) . . . . ?
C7 C6 C12 C13 -120.9(4) . . . . ?
C7 C6 C12 C14 118.4(4) . . . . ?
C7 C6 C12 C15 -1.3(5) . . . . ?
C7 C8 C9 C10 2.5(5) . . . . ?
C7 C8 C16 C17 -57.1(7) . . . . ?
C7 C8 C16 C18 63.8(7) . . . . ?
C7 C8 C16 C19 180.0(6) . . . . ?
C7 C8 C16 C17A -81.1(6) . . . . ?
C7 C8 C16 C18A 48.1(7) . . . . ?
C7 C8 C16 C19A 164.8(6) . . . . ?
C8 C9 C10 C5 2.9(5) . . . . ?
C8 C9 C10 C11 -173.2(3) . . . . ?
C9 C8 C16 C17 123.5(6) . . . . ?
C9 C8 C16 C18 -115.6(7) . . . . ?
C9 C8 C16 C19 0.5(7) . . . . ?
C9 C8 C16 C17A 99.5(6) . . . . ?
C9 C8 C16 C18A -131.3(7) . . . . ?
C9 C8 C16 C19A -14.6(7) . . . . ?
C9 C10 C11 N1 175.6(3) . . . . ?
C10 C5 C6 C7 6.4(4) . . . . ?
C10 C5 C6 C12 -173.3(3) . . . . ?
C11 N1 C1 C2 -147.9(3) . . . . ?
C12 C6 C7 C8 178.6(3) . . . . ?
C16 C8 C9 C10 -178.0(3) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C20 C21 C27 C28 58.7(5) . . . . ?
C20 C21 C27 C29 -62.4(4) . . . . ?
C20 C21 C27 C30 179.0(4) . . . . ?
C20 C25 C26 N3 -1.6(9) . . . . ?
C21 C20 C25 C24 -1.5(6) . . . . ?
C21 C20 C25 C26 179.7(4) . . . . ?
C21 C22 C23 C24 -1.9(6) . . . . ?
C21 C22 C23 C31 178.9(3) . . . . ?
C22 C21 C27 C28 -123.2(4) . . . . ?
C22 C21 C27 C29 115.7(4) . . . . ?
C22 C21 C27 C30 -2.9(5) . . . . ?
C22 C23 C24 C25 1.8(6) . . . . ?
C22 C23 C31 C32 -54.5(5) . . . . ?
C22 C23 C31 C33 65.1(5) . . . . ?
C22 C23 C31 C34 -174.2(3) . . . . ?
C23 C24 C25 C20 -0.2(7) . . . . ?
C23 C24 C25 C26 178.7(4) . . . . ?
C24 C23 C31 C32 126.5(4) . . . . ?
C24 C23 C31 C33 -114.0(4) . . . . ?
C24 C23 C31 C34 6.7(6) . . . . ?
C24 C25 C26 N3 179.5(6) . . . . ?
C25 C20 C21 C22 1.4(5) . . . . ?
C25 C20 C21 C27 179.6(3) . . . . ?
C26 N3 C4 C3 133.4(6) . . . . ?
C27 C21 C22 C23 -177.9(3) . . . . ?
C31 C23 C24 C25 -179.1(4) . . . . ?
C39 O4 C42 C41 10.2(6) . . . . ?
C39 C40 C41 C42 37.6(6) . . . . ?
C40 C41 C42 O4 -30.0(6) . . . . ?
C42 O4 C39 C40 13.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_g130621a
_audit_block_doi                 10.5517/ccdc.csd.cc24d37x
_database_code_depnum_ccdc_archive 'CCDC 1977838'
loop_
_audit_author_name
_audit_author_address
salen
;SOOCHOW UNIVERSIYT
China
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C37 H58 La N3 O3, 2(C4 H8 O)'
_chemical_formula_sum            'C45 H74 La N3 O5'
_chemical_formula_weight         875.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1234(6)
_cell_length_b                   13.8634(5)
_cell_length_c                   15.2486(6)
_cell_angle_alpha                94.998(3)
_cell_angle_beta                 107.017(4)
_cell_angle_gamma                104.611(4)
_cell_volume                     2335.24(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6727
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      73.8100
_cell_measurement_theta_min      3.9780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.900
_diffrn_reflns_theta_min         3.078
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7984
_reflns_number_total             9158
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9158
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²+0.1675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1416
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C38 = O4-C41
 1.45 with sigma of 0.02
 C38-C39 = C39-C40 = C40-C41
 1.5 with sigma of 0.02
 H2-N2
 0.9 with sigma of 0.02
3. Rigid bond restraints
 C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C31: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O4 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5.a Ternary CH refined with riding coordinates:
 C35(H35)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C38(H38A,H38B), C39(H39A,
 H39B), C40(H40A,H40B), C41(H41A,H41B), C0AA(H0AA,H0AB), C3AA(H3AA,H3AB),
 C4AA(H4AA,H4AB), C2AA(H2AA,H2AB)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C22(H22), C24(H24), C26(H26)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C1AA(H1AA,H1AB,H1AC), C5AA(H5AA,H5AB,H5AC), C6AA(H6AA,H6AB,H6AC),
 C8AA(H8AA,H8AB,H8AC), C7AA(H7AA,H7AB,H7AC), C9AA(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.67681(2) 0.50994(2) 0.53592(2) 0.03007(10) Uani 1 1 d . . . . .
N1 N 0.8868(4) 0.6130(3) 0.5243(3) 0.0446(9) Uani 1 1 d . . . . .
N2 N 0.6923(4) 0.5103(3) 0.3546(3) 0.0432(9) Uani 1 1 d D . . . .
H2 H 0.637(5) 0.530(5) 0.313(4) 0.052 Uiso 1 1 d DR . . . .
N3 N 0.6807(4) 0.3395(3) 0.4442(3) 0.0376(8) Uani 1 1 d . . . . .
O1 O 0.7695(3) 0.6511(2) 0.6552(2) 0.0408(7) Uani 1 1 d . . . . .
O2 O 0.7838(3) 0.4177(2) 0.6348(2) 0.0398(7) Uani 1 1 d . . . . .
O3 O 0.5183(3) 0.5858(2) 0.4601(2) 0.0384(7) Uani 1 1 d . . . . .
C1 C 0.9086(5) 0.5874(5) 0.4358(4) 0.0589(16) Uani 1 1 d . . . . .
H1A H 0.920853 0.520148 0.431310 0.071 Uiso 1 1 calc R . . . .
H1B H 0.981484 0.636638 0.434055 0.071 Uiso 1 1 calc R . . . .
C2 C 0.8017(6) 0.5885(5) 0.3548(4) 0.0545(13) Uani 1 1 d . . . . .
H2A H 0.788579 0.655358 0.359971 0.065 Uiso 1 1 calc R . . . .
H2B H 0.817636 0.574936 0.296272 0.065 Uiso 1 1 calc R . . . .
C3 C 0.6818(5) 0.4105(4) 0.3047(3) 0.0482(12) Uani 1 1 d . . . . .
H3A H 0.762268 0.403854 0.311239 0.058 Uiso 1 1 calc R . . . .
H3B H 0.638140 0.403984 0.238281 0.058 Uiso 1 1 calc R . . . .
C4 C 0.6146(5) 0.3284(4) 0.3454(3) 0.0459(11) Uani 1 1 d . . . . .
H4A H 0.533355 0.334008 0.337322 0.055 Uiso 1 1 calc R . . . .
H4B H 0.607039 0.261668 0.312937 0.055 Uiso 1 1 calc R . . . .
C5 C 0.8763(4) 0.7055(3) 0.7107(3) 0.0363(9) Uani 1 1 d . . . . .
C6 C 0.8942(5) 0.7553(3) 0.8020(3) 0.0406(10) Uani 1 1 d . . . . .
C7 C 1.0132(5) 0.8033(4) 0.8589(3) 0.0451(11) Uani 1 1 d . . . . .
H7 H 1.025213 0.832167 0.920297 0.054 Uiso 1 1 calc R . . . .
C8 C 1.1147(5) 0.8119(4) 0.8322(4) 0.0491(12) Uani 1 1 d . . . . .
C9 C 1.0959(5) 0.7715(4) 0.7420(4) 0.0464(11) Uani 1 1 d . . . . .
H9 H 1.162364 0.779263 0.720542 0.056 Uiso 1 1 calc R . . . .
C10 C 0.9792(4) 0.7184(4) 0.6800(3) 0.0399(10) Uani 1 1 d . . . . .
C11 C 0.9738(4) 0.6784(4) 0.5877(4) 0.0445(11) Uani 1 1 d . . . . .
H11 H 1.043767 0.703906 0.572060 0.053 Uiso 1 1 calc R . . . .
C12 C 0.7887(5) 0.7551(4) 0.8374(3) 0.0470(11) Uani 1 1 d . . . . .
C13 C 0.7069(6) 0.8074(5) 0.7752(4) 0.0570(13) Uani 1 1 d . . . . .
H13A H 0.752137 0.876727 0.777936 0.086 Uiso 1 1 calc GR . . . .
H13B H 0.638971 0.806868 0.796670 0.086 Uiso 1 1 calc GR . . . .
H13C H 0.677714 0.771595 0.711491 0.086 Uiso 1 1 calc GR . . . .
C14 C 0.7159(7) 0.6478(5) 0.8372(5) 0.0690(18) Uani 1 1 d . . . . .
H14A H 0.649823 0.650432 0.860020 0.103 Uiso 1 1 calc GR . . . .
H14B H 0.767670 0.614986 0.877139 0.103 Uiso 1 1 calc GR . . . .
H14C H 0.684059 0.609828 0.774200 0.103 Uiso 1 1 calc GR . . . .
C15 C 0.8304(7) 0.8154(6) 0.9373(5) 0.0711(18) Uani 1 1 d . . . . .
H15A H 0.872328 0.885266 0.938218 0.107 Uiso 1 1 calc GR . . . .
H15B H 0.884372 0.785890 0.979251 0.107 Uiso 1 1 calc GR . . . .
H15C H 0.760794 0.812965 0.957046 0.107 Uiso 1 1 calc GR . . . .
C16 C 1.2420(6) 0.8645(5) 0.9027(5) 0.0654(17) Uani 1 1 d . . . . .
C20 C 0.8248(4) 0.3402(3) 0.6423(3) 0.0330(8) Uani 1 1 d . . . . .
C21 C 0.9028(4) 0.3284(4) 0.7299(3) 0.0397(9) Uani 1 1 d . . . . .
C22 C 0.9440(5) 0.2442(4) 0.7322(4) 0.0428(10) Uani 1 1 d . . . . .
H22 H 0.995203 0.237813 0.789681 0.051 Uiso 1 1 calc R . . . .
C23 C 0.9156(5) 0.1667(4) 0.6554(4) 0.0450(11) Uani 1 1 d . . . . .
C24 C 0.8416(5) 0.1798(4) 0.5723(4) 0.0438(10) Uani 1 1 d . . . . .
H24 H 0.820229 0.130565 0.519065 0.053 Uiso 1 1 calc R . . . .
C25 C 0.7970(4) 0.2638(3) 0.5640(3) 0.0354(9) Uani 1 1 d . . . . .
C26 C 0.7252(4) 0.2688(3) 0.4707(3) 0.0379(9) Uani 1 1 d . . . . .
H26 H 0.709617 0.213242 0.424358 0.046 Uiso 1 1 calc R . . . .
C27 C 0.9365(5) 0.4061(4) 0.8188(3) 0.0463(11) Uani 1 1 d . . . . .
C28 C 1.0039(7) 0.5092(5) 0.8061(5) 0.0646(16) Uani 1 1 d . . . . .
H28A H 1.024631 0.557978 0.862298 0.097 Uiso 1 1 calc GR . . . .
H28B H 0.953126 0.530403 0.754013 0.097 Uiso 1 1 calc GR . . . .
H28C H 1.076916 0.505326 0.793931 0.097 Uiso 1 1 calc GR . . . .
C29 C 0.8202(7) 0.4096(6) 0.8390(4) 0.0643(16) Uani 1 1 d . . . . .
H29A H 0.840548 0.456029 0.896545 0.096 Uiso 1 1 calc GR . . . .
H29B H 0.777430 0.342437 0.844882 0.096 Uiso 1 1 calc GR . . . .
H29C H 0.769228 0.432344 0.788247 0.096 Uiso 1 1 calc GR . . . .
C30 C 1.0168(8) 0.3774(6) 0.9037(4) 0.072(2) Uani 1 1 d . . . . .
H30A H 1.087959 0.368558 0.891250 0.109 Uiso 1 1 calc GR . . . .
H30B H 0.972579 0.314695 0.916813 0.109 Uiso 1 1 calc GR . . . .
H30C H 1.040886 0.430740 0.957076 0.109 Uiso 1 1 calc GR . . . .
C31 C 0.9686(6) 0.0776(4) 0.6667(5) 0.0623(16) Uani 1 1 d . U . . .
C35 C 0.5628(8) 0.6785(4) 0.4336(4) 0.069(2) Uani 1 1 d . . . . .
H35 H 0.644971 0.677544 0.435870 0.083 Uiso 1 1 calc R . . . .
C36 C 0.5865(10) 0.7677(5) 0.4968(6) 0.091(3) Uani 1 1 d . . . . .
H36A H 0.511286 0.774798 0.502764 0.137 Uiso 1 1 calc GR . . . .
H36B H 0.624932 0.825754 0.473901 0.137 Uiso 1 1 calc GR . . . .
H36C H 0.639442 0.763951 0.557093 0.137 Uiso 1 1 calc GR . . . .
C37 C 0.5044(7) 0.6784(6) 0.3332(5) 0.0695(18) Uani 1 1 d . . . . .
H37A H 0.498315 0.615045 0.296869 0.104 Uiso 1 1 calc GR . . . .
H37B H 0.552480 0.734280 0.313783 0.104 Uiso 1 1 calc GR . . . .
H37C H 0.424405 0.685623 0.323379 0.104 Uiso 1 1 calc GR . . . .
O4 O 0.4234(10) 0.4263(8) 0.8611(7) 0.142(3) Uiso 1 1 d D U . . .
C38 C 0.5420(13) 0.4271(11) 0.9108(10) 0.132(4) Uiso 1 1 d D U . . .
H38A H 0.582939 0.490109 0.955983 0.159 Uiso 1 1 calc R . . . .
H38B H 0.587526 0.423583 0.867645 0.159 Uiso 1 1 calc R . . . .
C39 C 0.538(2) 0.3413(17) 0.9589(18) 0.231(11) Uiso 1 1 d D U . . .
H39A H 0.560820 0.363378 1.026254 0.277 Uiso 1 1 calc R . . . .
H39B H 0.592828 0.304424 0.946997 0.277 Uiso 1 1 calc R . . . .
C40 C 0.412(2) 0.2775(19) 0.9207(18) 0.217(10) Uiso 1 1 d D U . . .
H40A H 0.405512 0.219264 0.875993 0.261 Uiso 1 1 calc R . . . .
H40B H 0.384267 0.252196 0.970815 0.261 Uiso 1 1 calc R . . . .
C41 C 0.3392(19) 0.3386(15) 0.8746(16) 0.199(8) Uiso 1 1 d D U . . .
H41A H 0.281359 0.300542 0.814686 0.239 Uiso 1 1 calc R . . . .
H41B H 0.294700 0.359337 0.913500 0.239 Uiso 1 1 calc R . . . .
C0AA C 0.5692(15) 0.0279(12) 0.3143(11) 0.137(5) Uiso 1 1 d . . . . .
H0AA H 0.652245 0.025194 0.326506 0.164 Uiso 1 1 calc R . . . .
H0AB H 0.566103 0.094778 0.299613 0.164 Uiso 1 1 calc R . . . .
O1AA O 0.5389(15) 0.0152(11) 0.3863(11) 0.191(5) Uiso 1 1 d . . . . .
C3AA C 0.3781(13) -0.0823(10) 0.2576(9) 0.120(4) Uiso 1 1 d . . . . .
H3AA H 0.316562 -0.054463 0.220702 0.144 Uiso 1 1 calc R . . . .
H3AB H 0.346691 -0.156359 0.244901 0.144 Uiso 1 1 calc R . . . .
C4AA C 0.4091(17) -0.0453(14) 0.3527(12) 0.155(6) Uiso 1 1 d . . . . .
H4AA H 0.396485 -0.101584 0.386889 0.186 Uiso 1 1 calc R . . . .
H4AB H 0.358873 -0.002707 0.362488 0.186 Uiso 1 1 calc R . . . .
C2AA C 0.4891(16) -0.0498(13) 0.2349(12) 0.148(5) Uiso 1 1 d . . . . .
H2AA H 0.522772 -0.106273 0.228291 0.178 Uiso 1 1 calc R . . . .
H2AB H 0.474944 -0.022005 0.177091 0.178 Uiso 1 1 calc R . . . .
C1AA C 0.8877(11) -0.0145(6) 0.5940(9) 0.128(5) Uani 1 1 d . . . . .
H1AA H 0.811922 -0.038638 0.605867 0.192 Uiso 1 1 calc GR . . . .
H1AB H 0.927142 -0.067497 0.597232 0.192 Uiso 1 1 calc GR . . . .
H1AC H 0.872359 0.003831 0.532569 0.192 Uiso 1 1 calc GR . . . .
C5AA C 1.0942(9) 0.1094(7) 0.6578(10) 0.107(4) Uani 1 1 d . . . . .
H5AA H 1.089056 0.131150 0.598302 0.160 Uiso 1 1 calc GR . . . .
H5AB H 1.127327 0.052523 0.661515 0.160 Uiso 1 1 calc GR . . . .
H5AC H 1.146116 0.164819 0.707790 0.160 Uiso 1 1 calc GR . . . .
C6AA C 0.9825(12) 0.0481(7) 0.7622(8) 0.110(4) Uani 1 1 d . . . . .
H6AA H 1.046928 0.100201 0.809018 0.165 Uiso 1 1 calc GR . . . .
H6AB H 1.001679 -0.015691 0.762935 0.165 Uiso 1 1 calc GR . . . .
H6AC H 0.907637 0.041003 0.775576 0.165 Uiso 1 1 calc GR . . . .
C8AA C 1.3408(7) 0.8381(8) 0.8704(6) 0.084(2) Uani 1 1 d . . . . .
H8AA H 1.323540 0.765159 0.857248 0.127 Uiso 1 1 calc GR . . . .
H8AB H 1.418132 0.866809 0.919001 0.127 Uiso 1 1 calc GR . . . .
H8AC H 1.343178 0.865739 0.814442 0.127 Uiso 1 1 calc GR . . . .
C7AA C 1.2524(9) 0.8219(13) 0.9936(6) 0.140(6) Uani 1 1 d . . . . .
H7AA H 1.196655 0.840272 1.021624 0.210 Uiso 1 1 calc GR . . . .
H7AB H 1.334109 0.849812 1.036398 0.210 Uiso 1 1 calc GR . . . .
H7AC H 1.233024 0.748761 0.980172 0.210 Uiso 1 1 calc GR . . . .
C9AA C 1.2635(11) 0.9768(8) 0.9186(12) 0.161(8) Uani 1 1 d . . . . .
H9AA H 1.251272 1.000454 0.859425 0.242 Uiso 1 1 calc GR . . . .
H9AB H 1.345543 1.009582 0.959100 0.242 Uiso 1 1 calc GR . . . .
H9AC H 1.207574 0.993186 0.947532 0.242 Uiso 1 1 calc GR . . . .


_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 La1 4.0320(5) 2_666 ?
La1 N1 2.651(4) . ?
La1 N2 2.826(4) . ?
La1 N3 2.657(4) . ?
La1 O1 2.340(3) . ?
La1 O2 2.370(3) . ?
La1 O3 2.424(3) 2_666 ?
La1 O3 2.463(3) . ?
N1 C1 1.480(7) . ?
N1 C11 1.279(7) . ?
N2 C2 1.485(7) . ?
N2 C3 1.476(7) . ?
N3 C4 1.458(6) . ?
N3 C26 1.273(7) . ?
O1 C5 1.310(6) . ?
O2 C20 1.294(6) . ?
O3 La1 2.424(3) 2_666 ?
O3 C35 1.406(6) . ?
C1 C2 1.510(9) . ?
C3 C4 1.515(8) . ?
C5 C6 1.429(7) . ?
C5 C10 1.433(7) . ?
C6 C7 1.399(7) . ?
C6 C12 1.528(8) . ?
C7 C8 1.386(9) . ?
C8 C9 1.371(8) . ?
C8 C16 1.547(8) . ?
C9 C10 1.417(7) . ?
C10 C11 1.443(7) . ?
C12 C13 1.529(8) . ?
C12 C14 1.525(8) . ?
C12 C15 1.545(8) . ?
C16 C8AA 1.532(12) . ?
C16 C7AA 1.538(13) . ?
C16 C9AA 1.498(13) . ?
C20 C21 1.443(6) . ?
C20 C25 1.423(6) . ?
C21 C22 1.379(7) . ?
C21 C27 1.538(7) . ?
C22 C23 1.415(8) . ?
C23 C24 1.379(8) . ?
C23 C31 1.530(7) . ?
C24 C25 1.402(7) . ?
C25 C26 1.452(7) . ?
C27 C28 1.516(9) . ?
C27 C29 1.540(9) . ?
C27 C30 1.528(7) . ?
C31 C1AA 1.518(10) . ?
C31 C5AA 1.525(12) . ?
C31 C6AA 1.520(13) . ?
C35 C36 1.411(11) . ?
C35 C37 1.486(9) . ?
O4 C38 1.412(14) . ?
O4 C41 1.450(16) . ?
C38 C39 1.449(16) . ?
C39 C40 1.470(17) . ?
C40 C41 1.454(17) . ?
C0AA O1AA 1.27(2) . ?
C0AA C2AA 1.46(2) . ?
O1AA C4AA 1.49(2) . ?
C3AA C4AA 1.40(2) . ?
C3AA C2AA 1.46(2) . ?

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
N1 La1 La1 144.17(11) . 2_666 ?
N1 La1 N2 63.72(13) . . ?
N1 La1 N3 92.64(13) . . ?
N2 La1 La1 96.22(9) . 2_666 ?
N3 La1 La1 103.88(8) . 2_666 ?
N3 La1 N2 62.00(13) . . ?
O1 La1 La1 104.00(9) . 2_666 ?
O1 La1 N1 69.42(13) . . ?
O1 La1 N2 123.23(13) . . ?
O1 La1 N3 150.67(12) . . ?
O1 La1 O2 88.14(11) . . ?
O1 La1 O3 91.19(12) . . ?
O1 La1 O3 112.41(12) . 2_666 ?
O2 La1 La1 128.35(9) . 2_666 ?
O2 La1 N1 87.28(14) . . ?
O2 La1 N2 118.68(12) . . ?
O2 La1 N3 67.35(11) . . ?
O2 La1 O3 94.05(12) . 2_666 ?
O2 La1 O3 161.12(12) . . ?
O3 La1 La1 34.09(7) . 2_666 ?
O3 La1 La1 34.71(7) 2_666 2_666 ?
O3 La1 N1 177.74(11) 2_666 . ?
O3 La1 N1 110.12(13) . . ?
O3 La1 N2 77.09(12) . . ?
O3 La1 N2 114.03(12) 2_666 . ?
O3 La1 N3 117.25(11) . . ?
O3 La1 N3 86.21(12) 2_666 . ?
O3 La1 O3 68.80(12) 2_666 . ?
C1 N1 La1 116.0(3) . . ?
C11 N1 La1 127.7(3) . . ?
C11 N1 C1 116.2(4) . . ?
C2 N2 La1 111.3(3) . . ?
C3 N2 La1 114.7(3) . . ?
C3 N2 C2 111.6(4) . . ?
C4 N3 La1 109.9(3) . . ?
C26 N3 La1 132.5(3) . . ?
C26 N3 C4 117.6(4) . . ?
C5 O1 La1 141.1(3) . . ?
C20 O2 La1 147.8(3) . . ?
La1 O3 La1 111.20(12) 2_666 . ?
C35 O3 La1 134.8(4) . 2_666 ?
C35 O3 La1 113.6(4) . . ?
N1 C1 C2 109.6(5) . . ?
N2 C2 C1 109.8(5) . . ?
N2 C3 C4 109.0(4) . . ?
N3 C4 C3 109.1(4) . . ?
O1 C5 C6 121.9(5) . . ?
O1 C5 C10 120.2(4) . . ?
C6 C5 C10 117.9(4) . . ?
C5 C6 C12 121.8(4) . . ?
C7 C6 C5 117.3(5) . . ?
C7 C6 C12 120.9(4) . . ?
C8 C7 C6 125.5(5) . . ?
C7 C8 C16 120.5(5) . . ?
C9 C8 C7 116.8(5) . . ?
C9 C8 C16 122.7(6) . . ?
C8 C9 C10 121.9(5) . . ?
C5 C10 C11 124.1(4) . . ?
C9 C10 C5 120.2(5) . . ?
C9 C10 C11 115.6(5) . . ?
N1 C11 C10 128.9(5) . . ?
C6 C12 C13 108.8(5) . . ?
C6 C12 C14 111.6(5) . . ?
C6 C12 C15 112.3(5) . . ?
C13 C12 C14 109.5(6) . . ?
C13 C12 C15 106.5(5) . . ?
C14 C12 C15 108.0(5) . . ?
C8 C16 C7AA 108.7(6) . . ?
C8AA C16 C8 112.0(6) . . ?
C8AA C16 C7AA 104.1(8) . . ?
C9AA C16 C8 110.0(7) . . ?
C9AA C16 C8AA 110.3(9) . . ?
C9AA C16 C7AA 111.7(11) . . ?
O2 C20 C21 121.6(4) . . ?
O2 C20 C25 121.4(4) . . ?
C25 C20 C21 117.0(4) . . ?
C20 C21 C27 120.8(4) . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 C27 120.9(4) . . ?
C21 C22 C23 125.5(5) . . ?
C22 C23 C31 120.5(5) . . ?
C24 C23 C22 115.3(5) . . ?
C24 C23 C31 124.1(5) . . ?
C23 C24 C25 122.6(5) . . ?
C20 C25 C26 122.9(4) . . ?
C24 C25 C20 121.3(4) . . ?
C24 C25 C26 115.8(4) . . ?
N3 C26 C25 127.9(4) . . ?
C21 C27 C29 108.7(5) . . ?
C28 C27 C21 109.8(5) . . ?
C28 C27 C29 111.0(5) . . ?
C28 C27 C30 108.0(6) . . ?
C30 C27 C21 112.1(4) . . ?
C30 C27 C29 107.2(5) . . ?
C1AA C31 C23 110.6(6) . . ?
C1AA C31 C5AA 110.8(9) . . ?
C5AA C31 C23 108.5(6) . . ?
C6AA C31 C23 111.8(7) . . ?
C6AA C31 C1AA 107.9(8) . . ?
C6AA C31 C5AA 107.3(8) . . ?
O3 C35 C36 117.3(6) . . ?
O3 C35 C37 112.3(5) . . ?
C36 C35 C37 117.5(7) . . ?
C38 O4 C41 108.8(13) . . ?
O4 C38 C39 109.6(15) . . ?
C38 C39 C40 105(2) . . ?
C41 C40 C39 108(2) . . ?
O4 C41 C40 105.7(19) . . ?
O1AA C0AA C2AA 110.9(16) . . ?
C0AA O1AA C4AA 106.5(15) . . ?
C4AA C3AA C2AA 105.8(14) . . ?
C3AA C4AA O1AA 107.5(16) . . ?
C0AA C2AA C3AA 103.7(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_g130927a
_audit_block_doi                 10.5517/ccdc.csd.cc24d39z
_database_code_depnum_ccdc_archive 'CCDC 1977840'
loop_
_audit_author_name
_audit_author_address
salen
;SOOCHOW UNIVERSIYT
China
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C72 H112 La2 N6 O6, 4(C4 H8 O)'
_chemical_formula_sum            'C88 H144 La2 N6 O10'
_chemical_formula_weight         1723.90
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0092(6)
_cell_length_b                   13.9383(6)
_cell_length_c                   14.9998(5)
_cell_angle_alpha                95.089(3)
_cell_angle_beta                 107.153(4)
_cell_angle_gamma                104.378(4)
_cell_volume                     2288.12(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8742
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.6950
_cell_measurement_theta_min      3.3590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1473
_diffrn_reflns_av_unetI/netI     0.1454
_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       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.873
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6643
_reflns_number_total             8676
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.886
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8676
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0944
_refine_ls_restrained_S_all      1.090
_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)+(0.1400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.2600
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16-C17 = C16-C18 = C16-C19 = C16-C17A = C16-C18A = C16-C19A
 1.53 with sigma of 0.02
 C31-C32 = C31-C32A = C31-C33 = C31-C33A = C31-C34 = C31-C34A
 1.53 with sigma of 0.02
 C41-C42 = C42-C43 = C43-C44
 1.52 with sigma of 0.02
 O5-C41 = O5-C44
 1.42 with sigma of 0.02
 C37-C38 = C38-C39 = C39-C40
 1.52 with sigma of 0.02
 O4-C37 = O4-C40
 1.42 with sigma of 0.02
 C35-C36 \\sim C35-C36A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C36) = Uanis(C36A)
Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C17A) = Uanis(C18A) = Uanis(C19A)
Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C32A) = Uanis(C33A) = Uanis(C34A)
Uiso(C41) = Uiso(C42) = Uiso(C43) = Uiso(C44)
Uiso(C37) = Uiso(C38) = Uiso(C39) = Uiso(C40)
4. Others
 Fixed Sof: C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C17A(0.5) H17D(0.5)
 H17E(0.5) H17F(0.5) C18A(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C19A(0.5)
 H19D(0.5) H19E(0.5) H19F(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C32A(0.5)
 H32D(0.5) H32E(0.5) H32F(0.5) C33A(0.5) H33D(0.5) H33E(0.5) H33F(0.5)
 C34A(0.5) H34D(0.5) H34E(0.5) H34F(0.5) H35A(0.5) H35B(0.5) H35C(0.5)
 H35D(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C36A(0.5) H36D(0.5) H36E(0.5)
 H36F(0.5)
5.a Ternary CH refined with riding coordinates:
 N2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C35(H35A,H35B), C35(H35C,
 H35D), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B)
5.c Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C17A(H17D,H17E,
 H17F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C32A(H32D,H32E,H32F), C33A(H33D,H33E,
 H33F), C34A(H34D,H34E,H34F), C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C22(H22), C24(H24), C26(H26)
5.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.67944(3) 0.51504(3) 0.53557(2) 0.0279(2) Uani 1 1 d . . . . .
N1 N 0.6733(6) 0.3422(5) 0.4415(4) 0.0344(14) Uani 1 1 d . . . . .
N2 N 0.6909(7) 0.5151(5) 0.3521(4) 0.0400(16) Uani 1 1 d . . . . .
H2 H 0.620342 0.536082 0.315715 0.048 Uiso 1 1 calc R . . . .
N3 N 0.8916(6) 0.6167(5) 0.5249(5) 0.0384(16) Uani 1 1 d . . . . .
O1 O 0.7824(5) 0.4211(4) 0.6343(3) 0.0349(12) Uani 1 1 d . . . . .
O2 O 0.7757(5) 0.6544(4) 0.6564(3) 0.0362(12) Uani 1 1 d . . . . .
O3 O 0.5129(5) 0.5798(4) 0.4525(4) 0.0311(12) Uani 1 1 d . . . . .
O4 O 0.4079(16) 0.4112(11) 0.8453(9) 0.157(5) Uiso 1 1 d D . . . .
O5 O 0.436(2) -0.0377(15) 0.6738(13) 0.217(7) Uiso 1 1 d D . . . .
C1 C 0.6076(8) 0.3342(7) 0.3402(6) 0.048(2) Uani 1 1 d . . . . .
H1A H 0.526548 0.342291 0.331840 0.058 Uiso 1 1 calc R . . . .
H1B H 0.597604 0.267678 0.306042 0.058 Uiso 1 1 calc R . . . .
C2 C 0.6786(9) 0.4145(7) 0.3013(5) 0.047(2) Uani 1 1 d . . . . .
H2A H 0.759396 0.406077 0.309450 0.056 Uiso 1 1 calc R . . . .
H2B H 0.636537 0.408845 0.233465 0.056 Uiso 1 1 calc R . . . .
C3 C 0.7999(9) 0.5902(7) 0.3504(6) 0.055(3) Uani 1 1 d . . . . .
H3A H 0.787554 0.657095 0.355542 0.066 Uiso 1 1 calc R . . . .
H3B H 0.813299 0.575440 0.289904 0.066 Uiso 1 1 calc R . . . .
C4 C 0.9111(9) 0.5899(8) 0.4313(6) 0.068(3) Uani 1 1 d . . . . .
H4A H 0.924092 0.523159 0.426461 0.082 Uiso 1 1 calc R . . . .
H4B H 0.983424 0.638887 0.427979 0.082 Uiso 1 1 calc R . . . .
C5 C 0.8215(7) 0.3411(6) 0.6425(5) 0.0338(17) Uani 1 1 d . . . . .
C6 C 0.8975(8) 0.3269(6) 0.7297(5) 0.0360(17) Uani 1 1 d . . . . .
C7 C 0.9371(7) 0.2424(5) 0.7318(5) 0.0356(17) Uani 1 1 d . . . . .
H7 H 0.988694 0.234922 0.789901 0.043 Uiso 1 1 calc R . . . .
C8 C 0.9062(7) 0.1671(6) 0.6538(5) 0.0371(17) Uani 1 1 d . . . . .
C9 C 0.8321(7) 0.1790(6) 0.5706(5) 0.0370(17) Uani 1 1 d . . . . .
H9 H 0.808712 0.128845 0.517019 0.044 Uiso 1 1 calc R . . . .
C10 C 0.7886(7) 0.2642(6) 0.5616(5) 0.0321(16) Uani 1 1 d . . . . .
C11 C 0.7149(7) 0.2710(5) 0.4673(5) 0.0323(16) Uani 1 1 d . . . . .
H11 H 0.696007 0.215238 0.419666 0.039 Uiso 1 1 calc R . . . .
C12 C 0.9283(8) 0.4038(6) 0.8193(5) 0.0406(19) Uani 1 1 d . . . . .
C13 C 1.0005(10) 0.5086(6) 0.8102(6) 0.056(3) Uani 1 1 d . . . . .
H13A H 0.951296 0.532103 0.757937 0.084 Uiso 1 1 calc GR . . . .
H13B H 1.074530 0.504194 0.798585 0.084 Uiso 1 1 calc GR . . . .
H13C H 1.021191 0.555333 0.868515 0.084 Uiso 1 1 calc GR . . . .
C14 C 1.0106(12) 0.3732(8) 0.9074(6) 0.068(3) Uani 1 1 d . . . . .
H14A H 1.015888 0.414751 0.964723 0.102 Uiso 1 1 calc GR . . . .
H14B H 1.091384 0.382716 0.902778 0.102 Uiso 1 1 calc GR . . . .
H14C H 0.975577 0.303038 0.909272 0.102 Uiso 1 1 calc GR . . . .
C15 C 0.8148(10) 0.4070(7) 0.8381(6) 0.055(2) Uani 1 1 d . . . . .
H15A H 0.768459 0.437788 0.790521 0.082 Uiso 1 1 calc GR . . . .
H15B H 0.834891 0.446259 0.900379 0.082 Uiso 1 1 calc GR . . . .
H15C H 0.766597 0.339136 0.835684 0.082 Uiso 1 1 calc GR . . . .
C16 C 0.9587(8) 0.0751(6) 0.6628(6) 0.053(2) Uani 1 1 d D . . . .
C17 C 1.000(3) 0.053(3) 0.7622(15) 0.074(3) Uani 0.5 1 d D . P A 1
H17A H 0.932937 0.041544 0.786786 0.110 Uiso 0.5 1 calc R . P A 1
H17B H 1.029113 -0.005712 0.761227 0.110 Uiso 0.5 1 calc R . P A 1
H17C H 1.065951 0.110583 0.802335 0.110 Uiso 0.5 1 calc R . P A 1
C18 C 0.856(2) -0.0197(16) 0.607(2) 0.074(3) Uani 0.5 1 d D . P A 1
H18A H 0.823953 -0.011374 0.541260 0.110 Uiso 0.5 1 calc R . P A 1
H18B H 0.887151 -0.077510 0.608697 0.110 Uiso 0.5 1 calc R . P A 1
H18C H 0.791161 -0.030051 0.634318 0.110 Uiso 0.5 1 calc R . P A 1
C19 C 1.0651(19) 0.0938(18) 0.6242(17) 0.074(3) Uani 0.5 1 d D . P A 1
H19A H 1.038483 0.107708 0.560286 0.110 Uiso 0.5 1 calc R . P A 1
H19B H 1.130665 0.150915 0.664391 0.110 Uiso 0.5 1 calc R . P A 1
H19C H 1.093827 0.034620 0.623282 0.110 Uiso 0.5 1 calc R . P A 1
C17A C 0.965(3) 0.050(3) 0.7608(16) 0.074(3) Uani 0.5 1 d D . P A 2
H17D H 1.013273 0.108635 0.808749 0.110 Uiso 0.5 1 calc R . P A 2
H17E H 0.883742 0.028246 0.764556 0.110 Uiso 0.5 1 calc R . P A 2
H17F H 1.002992 -0.004215 0.771453 0.110 Uiso 0.5 1 calc R . P A 2
C18A C 0.885(2) -0.0155(17) 0.5878(19) 0.074(3) Uani 0.5 1 d D . P A 2
H18D H 0.802258 -0.035784 0.589793 0.110 Uiso 0.5 1 calc R . P A 2
H18E H 0.883166 0.000918 0.526019 0.110 Uiso 0.5 1 calc R . P A 2
H18F H 0.920808 -0.070141 0.599081 0.110 Uiso 0.5 1 calc R . P A 2
C19A C 1.0902(17) 0.1135(17) 0.6660(19) 0.074(3) Uani 0.5 1 d D . P A 2
H19D H 1.132424 0.171850 0.715869 0.110 Uiso 0.5 1 calc R . P A 2
H19E H 1.129849 0.061089 0.678660 0.110 Uiso 0.5 1 calc R . P A 2
H19F H 1.092207 0.132148 0.605597 0.110 Uiso 0.5 1 calc R . P A 2
C20 C 0.8864(7) 0.7102(5) 0.7122(5) 0.0319(16) Uani 1 1 d . . . . .
C21 C 0.9028(7) 0.7612(5) 0.8035(5) 0.0324(16) Uani 1 1 d . . . . .
C22 C 1.0230(8) 0.8102(6) 0.8620(6) 0.0418(19) Uani 1 1 d . . . . .
H22 H 1.035161 0.840585 0.923912 0.050 Uiso 1 1 calc R . . . .
C23 C 1.1256(8) 0.8169(6) 0.8341(5) 0.043(2) Uani 1 1 d . . . . .
C24 C 1.1051(8) 0.7751(6) 0.7436(5) 0.043(2) Uani 1 1 d . . . . .
H24 H 1.171274 0.781887 0.720926 0.052 Uiso 1 1 calc R . . . .
C25 C 0.9856(7) 0.7209(6) 0.6814(5) 0.0372(18) Uani 1 1 d . . . . .
C26 C 0.9796(7) 0.6801(6) 0.5859(5) 0.0421(19) Uani 1 1 d . . . . .
H26 H 1.049412 0.704422 0.568882 0.051 Uiso 1 1 calc R . . . .
C27 C 0.7971(8) 0.7609(6) 0.8392(6) 0.043(2) Uani 1 1 d . . . . .
C28 C 0.7224(10) 0.6551(7) 0.8428(7) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.690425 0.614520 0.779919 0.082 Uiso 1 1 calc GR . . . .
H28B H 0.655606 0.660260 0.864907 0.082 Uiso 1 1 calc GR . . . .
H28C H 0.774260 0.623893 0.885833 0.082 Uiso 1 1 calc GR . . . .
C29 C 0.8384(11) 0.8254(8) 0.9418(7) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.886444 0.793841 0.987331 0.098 Uiso 1 1 calc GR . . . .
H29B H 0.767079 0.829227 0.958140 0.098 Uiso 1 1 calc GR . . . .
H29C H 0.886934 0.892691 0.942675 0.098 Uiso 1 1 calc GR . . . .
C30 C 0.7125(9) 0.8099(7) 0.7746(7) 0.051(2) Uani 1 1 d . . . . .
H30A H 0.755257 0.879805 0.778302 0.077 Uiso 1 1 calc GR . . . .
H30B H 0.641899 0.806157 0.794397 0.077 Uiso 1 1 calc GR . . . .
H30C H 0.686598 0.774902 0.709774 0.077 Uiso 1 1 calc GR . . . .
C31 C 1.2515(8) 0.8728(7) 0.9048(6) 0.061(3) Uani 1 1 d D . . . .
C32 C 1.260(2) 0.8164(17) 0.9897(13) 0.079(3) Uani 0.5 1 d D . P B 1
H32A H 1.248806 0.745747 0.968210 0.119 Uiso 0.5 1 calc R . P B 1
H32B H 1.339984 0.844906 1.037351 0.119 Uiso 0.5 1 calc R . P B 1
H32C H 1.198012 0.823019 1.016656 0.119 Uiso 0.5 1 calc R . P B 1
C33 C 1.269(2) 0.9839(14) 0.9350(15) 0.079(3) Uani 0.5 1 d D . P B 1
H33A H 1.350433 1.014455 0.979599 0.119 Uiso 0.5 1 calc R . P B 1
H33B H 1.258468 1.016426 0.879788 0.119 Uiso 0.5 1 calc R . P B 1
H33C H 1.209630 0.991672 0.964829 0.119 Uiso 0.5 1 calc R . P B 1
C34 C 1.344(3) 0.850(4) 0.8607(18) 0.079(3) Uani 0.5 1 d D . P B 1
H34A H 1.326553 0.777635 0.843509 0.119 Uiso 0.5 1 calc R . P B 1
H34B H 1.338971 0.880384 0.804529 0.119 Uiso 0.5 1 calc R . P B 1
H34C H 1.425496 0.877078 0.906198 0.119 Uiso 0.5 1 calc R . P B 1
C32A C 1.268(2) 0.865(2) 1.0077(11) 0.079(3) Uani 0.5 1 d D . P B 2
H32D H 1.201961 0.882216 1.024362 0.119 Uiso 0.5 1 calc R . P B 2
H32E H 1.266984 0.797269 1.017236 0.119 Uiso 0.5 1 calc R . P B 2
H32F H 1.344917 0.911794 1.047563 0.119 Uiso 0.5 1 calc R . P B 2
C33A C 1.270(2) 0.9857(13) 0.8962(15) 0.079(3) Uani 0.5 1 d D . P B 2
H33D H 1.259639 0.993215 0.830851 0.119 Uiso 0.5 1 calc R . P B 2
H33E H 1.209531 1.009284 0.915907 0.119 Uiso 0.5 1 calc R . P B 2
H33F H 1.350569 1.024873 0.936354 0.119 Uiso 0.5 1 calc R . P B 2
C34A C 1.356(3) 0.846(4) 0.8813(19) 0.079(3) Uani 0.5 1 d D . P B 2
H34D H 1.347798 0.850059 0.815582 0.119 Uiso 0.5 1 calc R . P B 2
H34E H 1.432904 0.892382 0.921926 0.119 Uiso 0.5 1 calc R . P B 2
H34F H 1.354971 0.777857 0.891600 0.119 Uiso 0.5 1 calc R . P B 2
C35 C 0.5269(9) 0.6684(6) 0.4137(6) 0.046(2) Uani 1 1 d D . . . .
H35A H 0.446702 0.672574 0.376247 0.056 Uiso 0.5 1 calc R . P C 1
H35B H 0.574904 0.666484 0.371283 0.056 Uiso 0.5 1 calc R . P C 1
H35C H 0.453660 0.690328 0.406392 0.056 Uiso 0.5 1 calc R . P D 2
H35D H 0.531706 0.652608 0.350252 0.056 Uiso 0.5 1 calc R . P D 2
C36 C 0.587(3) 0.757(2) 0.488(2) 0.082(9) Uani 0.5 1 d D . P E 1
H36A H 0.595924 0.817408 0.459302 0.123 Uiso 0.5 1 calc R . P E 1
H36B H 0.539326 0.760080 0.529454 0.123 Uiso 0.5 1 calc R . P E 1
H36C H 0.667389 0.753996 0.524495 0.123 Uiso 0.5 1 calc R . P E 1
C36A C 0.633(2) 0.752(2) 0.468(3) 0.082(9) Uani 0.5 1 d D . P E 2
H36D H 0.634109 0.809451 0.435563 0.123 Uiso 0.5 1 calc R . P E 2
H36E H 0.627984 0.770410 0.530506 0.123 Uiso 0.5 1 calc R . P E 2
H36F H 0.706239 0.732590 0.474216 0.123 Uiso 0.5 1 calc R . P E 2
C37 C 0.342(2) 0.3285(15) 0.8807(15) 0.165(4) Uiso 1 1 d D . . . .
H37A H 0.288253 0.273979 0.828394 0.197 Uiso 1 1 calc R . . . .
H37B H 0.292363 0.351907 0.914587 0.197 Uiso 1 1 calc R . . . .
C38 C 0.437(2) 0.2940(16) 0.9457(15) 0.165(4) Uiso 1 1 d D . . . .
H38A H 0.433557 0.225678 0.919998 0.197 Uiso 1 1 calc R . . . .
H38B H 0.426296 0.293785 1.007872 0.197 Uiso 1 1 calc R . . . .
C39 C 0.557(2) 0.3659(16) 0.9545(14) 0.165(4) Uiso 1 1 d D . . . .
H39A H 0.587301 0.415846 1.012784 0.197 Uiso 1 1 calc R . . . .
H39B H 0.617712 0.330439 0.953971 0.197 Uiso 1 1 calc R . . . .
C40 C 0.5276(19) 0.4139(16) 0.8694(14) 0.165(4) Uiso 1 1 d D . . . .
H40A H 0.579077 0.483683 0.883268 0.197 Uiso 1 1 calc R . . . .
H40B H 0.542159 0.377477 0.816987 0.197 Uiso 1 1 calc R . . . .
C41 C 0.520(2) 0.000(2) 0.6257(18) 0.207(6) Uiso 1 1 d D . . . .
H41A H 0.482606 0.027425 0.570503 0.248 Uiso 1 1 calc R . . . .
H41B H 0.555011 -0.051772 0.606450 0.248 Uiso 1 1 calc R . . . .
C42 C 0.614(3) 0.0822(19) 0.7073(18) 0.207(6) Uiso 1 1 d D . . . .
H42A H 0.666099 0.055133 0.755482 0.248 Uiso 1 1 calc R . . . .
H42B H 0.662964 0.135460 0.684863 0.248 Uiso 1 1 calc R . . . .
C43 C 0.519(2) 0.115(2) 0.7401(19) 0.207(6) Uiso 1 1 d D . . . .
H43A H 0.523016 0.184639 0.731773 0.248 Uiso 1 1 calc R . . . .
H43B H 0.533618 0.111189 0.807309 0.248 Uiso 1 1 calc R . . . .
C44 C 0.393(2) 0.0425(19) 0.6785(19) 0.207(6) Uiso 1 1 d D . . . .
H44A H 0.332492 0.034460 0.710933 0.248 Uiso 1 1 calc R . . . .
H44B H 0.361536 0.061089 0.616412 0.248 Uiso 1 1 calc R . . . .


_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 La1 4.0249(8) 2_666 ?
La1 N1 2.654(6) . ?
La1 N2 2.796(6) . ?
La1 N3 2.648(6) . ?
La1 O1 2.346(5) . ?
La1 O2 2.327(5) . ?
La1 O3 2.448(5) . ?
La1 O3 2.425(5) 2_666 ?
N1 C1 1.470(10) . ?
N1 C11 1.259(10) . ?
N2 C2 1.486(10) . ?
N2 C3 1.467(11) . ?
N3 C4 1.520(11) . ?
N3 C26 1.248(10) . ?
O1 C5 1.314(10) . ?
O2 C20 1.337(9) . ?
O3 La1 2.425(5) 2_666 ?
O3 C35 1.406(9) . ?
O4 C37 1.465(15) . ?
O4 C40 1.366(16) . ?
O5 C41 1.423(17) . ?
O5 C44 1.350(17) . ?
C1 C2 1.502(12) . ?
C3 C4 1.518(15) . ?
C5 C6 1.420(11) . ?
C5 C10 1.433(11) . ?
C6 C7 1.374(10) . ?
C6 C12 1.532(10) . ?
C7 C8 1.393(10) . ?
C8 C9 1.353(11) . ?
C8 C16 1.563(11) . ?
C9 C10 1.413(11) . ?
C10 C11 1.457(10) . ?
C12 C13 1.543(12) . ?
C12 C14 1.563(11) . ?
C12 C15 1.481(13) . ?
C16 C17 1.509(17) . ?
C16 C18 1.536(17) . ?
C16 C19 1.529(17) . ?
C16 C17A 1.527(17) . ?
C16 C18A 1.500(17) . ?
C16 C19A 1.521(17) . ?
C20 C21 1.422(10) . ?
C20 C25 1.379(11) . ?
C21 C22 1.405(12) . ?
C21 C27 1.515(11) . ?
C22 C23 1.399(13) . ?
C23 C24 1.354(11) . ?
C23 C31 1.530(11) . ?
C24 C25 1.431(11) . ?
C25 C26 1.468(11) . ?
C27 C28 1.539(12) . ?
C27 C29 1.583(11) . ?
C27 C30 1.522(13) . ?
C31 C32 1.545(17) . ?
C31 C33 1.518(17) . ?
C31 C34 1.533(18) . ?
C31 C32A 1.514(17) . ?
C31 C33A 1.557(17) . ?
C31 C34A 1.524(18) . ?
C35 C36 1.463(19) . ?
C35 C36A 1.458(18) . ?
C37 C38 1.483(17) . ?
C38 C39 1.494(17) . ?
C39 C40 1.485(16) . ?
C41 C42 1.545(17) . ?
C42 C43 1.509(17) . ?
C43 C44 1.556(18) . ?

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
C17Ab C16 C8 106.5(13) . . ?
N1 La1 La1 99.96(14) . 2_666 ?
N1 La1 N2 63.06(19) . . ?
N2 La1 La1 96.13(15) . 2_666 ?
N3 La1 La1 146.59(16) . 2_666 ?
N3 La1 N1 95.1(2) . . ?
N3 La1 N2 64.7(2) . . ?
O1 La1 La1 125.09(14) . 2_666 ?
O1 La1 N1 67.45(17) . . ?
C18Ab C16 C8 114.0(13) . . ?
O1 La1 N2 119.59(19) . . ?
O1 La1 N3 88.2(2) . . ?
O1 La1 O3 158.98(19) . . ?
O1 La1 O3 90.67(18) . 2_666 ?
O2 La1 La1 106.19(14) . 2_666 ?
O2 La1 N1 151.8(2) . . ?
O2 La1 N2 123.10(18) . . ?
O2 La1 N3 68.45(19) . . ?
O2 La1 O1 88.54(17) . . ?
O2 La1 O3 111.45(18) . 2_666 ?
O2 La1 O3 95.52(19) . . ?
O3 La1 La1 34.50(12) 2_666 2_666 ?
O3 La1 La1 34.13(11) . 2_666 ?
O3 La1 N1 112.25(18) . . ?
O3 La1 N1 84.54(19) 2_666 . ?
O3 La1 N2 115.98(19) 2_666 . ?
C19Ab C16 C8 106.1(11) . . ?
C19Ab C16 C17A 105.5(16) . . ?
C18Ab C16 C17A 110.2(19) . . ?
C18Ab C16 C19A 113.9(14) . . ?
C34Ab C31 C23 114.2(15) . . ?
O3 La1 N2 75.01(19) . . ?
O3 La1 N3 112.5(2) . . ?
O3 La1 N3 178.89(17) 2_666 . ?
O3 La1 O3 68.63(18) 2_666 . ?
C1 N1 La1 109.4(5) . . ?
C11 N1 La1 132.7(5) . . ?
C32Ab C31 C23 115.8(12) . . ?
C32Ab C31 C33A 107.3(14) . . ?
C11 N1 C1 117.9(6) . . ?
C2 N2 La1 114.0(4) . . ?
C3 N2 La1 112.0(4) . . ?
C3 N2 C2 111.2(7) . . ?
C4 N3 La1 114.7(5) . . ?
C26 N3 La1 130.1(5) . . ?
C34Ab C31 C33A 105(2) . . ?
C32Ab C31 C34A 108.0(17) . . ?
C26 N3 C4 115.1(7) . . ?
C5 O1 La1 148.4(4) . . ?
C20 O2 La1 141.5(5) . . ?
La1 O3 La1 111.37(18) 2_666 . ?
C35 O3 La1 122.9(5) . 2_666 ?
C35 O3 La1 125.1(5) . . ?
C40 O4 C37 109.8(17) . . ?
C44 O5 C41 98(2) . . ?
N1 C1 C2 109.1(7) . . ?
N2 C2 C1 109.5(6) . . ?
N2 C3 C4 110.9(7) . . ?
N3 C4 C3 109.1(8) . . ?
O1 C5 C6 122.6(7) . . ?
O1 C5 C10 120.3(7) . . ?
C6 C5 C10 117.1(7) . . ?
C5 C6 C12 118.9(7) . . ?
C7 C6 C5 119.0(7) . . ?
C7 C6 C12 122.1(7) . . ?
C6 C7 C8 124.5(7) . . ?
C7 C8 C16 120.7(7) . . ?
C9 C8 C7 117.1(7) . . ?
C9 C8 C16 122.2(7) . . ?
C8 C9 C10 122.2(7) . . ?
C5 C10 C11 122.8(7) . . ?
C9 C10 C5 120.0(7) . . ?
C9 C10 C11 117.1(6) . . ?
N1 C11 C10 128.1(6) . . ?
C6 C12 C13 111.0(6) . . ?
C6 C12 C14 110.7(7) . . ?
C13 C12 C14 106.5(8) . . ?
C15 C12 C6 109.6(7) . . ?
C15 C12 C13 111.4(8) . . ?
C15 C12 C14 107.5(7) . . ?
C17A C16 C8 114.7(13) . . ?
C17A C16 C18 104.6(19) . . ?
C17A C16 C19 109.4(15) . . ?
C18A C16 C8 108.0(13) . . ?
C19A C16 C8 108.2(11) . . ?
C19A C16 C18 112.0(15) . . ?
O2 C20 C21 120.2(7) . . ?
O2 C20 C25 120.7(6) . . ?
C25 C20 C21 119.1(7) . . ?
C20 C21 C27 122.4(7) . . ?
C22 C21 C20 117.1(7) . . ?
C22 C21 C27 120.5(7) . . ?
C23 C22 C21 124.4(8) . . ?
C22 C23 C31 119.1(7) . . ?
C24 C23 C22 116.5(8) . . ?
C24 C23 C31 124.4(9) . . ?
C23 C24 C25 121.9(8) . . ?
C20 C25 C24 120.5(7) . . ?
C20 C25 C26 124.6(7) . . ?
C24 C25 C26 114.9(7) . . ?
N3 C26 C25 126.9(7) . . ?
C21 C27 C28 113.7(7) . . ?
C21 C27 C29 112.8(7) . . ?
C21 C27 C30 108.9(7) . . ?
C28 C27 C29 106.9(7) . . ?
C30 C27 C28 108.4(8) . . ?
C30 C27 C29 105.7(7) . . ?
C23 C31 C32 103.7(11) . . ?
C23 C31 C34 106.3(15) . . ?
C23 C31 C33A 105.5(11) . . ?
C33A C31 C23 113.9(11) . . ?
C33A C31 C32 111.4(13) . . ?
C33A C31 C34 115(2) . . ?
C34A C31 C32 106(2) . . ?
O3 C35 C36 111.2(19) . . ?
O3 C35 C36A 116(2) . . ?
O4 C37 C38 105.1(17) . . ?
C37 C38 C39 106.8(18) . . ?
C40 C39 C38 103.2(17) . . ?
O4 C40 C39 107.7(17) . . ?
O5 C41 C42 98.0(19) . . ?
C43 C42 C41 95(2) . . ?
C42 C43 C44 107(2) . . ?
O5 C44 C43 94(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_g130704a
_audit_block_doi                 10.5517/ccdc.csd.cc24d38y
_database_code_depnum_ccdc_archive 'CCDC 1977839'
loop_
_audit_author_name
_audit_author_address
salen
;SOOCHOW UNIVERSIYT
China
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C41 H58 La N3 O3, 1.5(C4 H8 O)'
_chemical_formula_sum            'C47 H70 La N3 O4.50'
_chemical_formula_weight         887.97
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9998(5)
_cell_length_b                   14.5735(5)
_cell_length_c                   15.2374(7)
_cell_angle_alpha                114.717(4)
_cell_angle_beta                 101.976(4)
_cell_angle_gamma                104.959(3)
_cell_volume                     2364.13(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9081
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6630
_cell_measurement_theta_min      3.2470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.839
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 10.4692
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8267
_reflns_number_total             9648
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9648
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.070
_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)+(0.0542P)²+2.7195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C47 = C47-C48 = C48-C49
 1.52 with sigma of 0.02
 O5-C46 = O5-C49
 1.42 with sigma of 0.02
 H2-N2
 0.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(O5) = Uiso(C46) = Uiso(C47) = Uiso(C48) = Uiso(C49)
4. Others
 Fixed Sof: O5(0.5) C46(0.5) H46A(0.5) H46B(0.5) C47(0.5) H47A(0.5) H47B(0.5)
 C48(0.5) H48A(0.5) H48B(0.5) C49(0.5) H49A(0.5) H49B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C35(H35A,H35B), C46(H46A,
 H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C8AA(H8AA,H8AB),
 C0BA(H0BA,H0BB), C7AA(H7AA,H7AB), C9AA(H9AA,H9AB)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C22(H22), C24(H24), C26(H26), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C0AA(H0AA,H0AB,H0AC),
 C2AA(H2AA,H2AB,H2AC), C1AA(H1AA,H1AB,H1AC), C4AA(H4AA,H4AB,H4AC), C5AA(H5AA,
 H5AB,H5AC), C3AA(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66581(2) 0.51818(2) 0.52618(2) 0.02788(8) Uani 1 1 d . . . . .
N1 N 0.6871(3) 0.5230(3) 0.3609(2) 0.0350(7) Uani 1 1 d . . . . .
N2 N 0.6183(3) 0.3185(3) 0.3510(3) 0.0419(8) Uani 1 1 d D . . . .
H2 H 0.550(2) 0.280(3) 0.346(3) 0.050 Uiso 1 1 d DR . . . .
N3 N 0.8173(3) 0.4292(3) 0.5373(2) 0.0358(7) Uani 1 1 d . . . . .
O1 O 0.8201(2) 0.6765(2) 0.56860(19) 0.0355(6) Uani 1 1 d . . . . .
O2 O 0.7399(2) 0.5468(2) 0.69187(19) 0.0371(6) Uani 1 1 d . . . . .
O3 O 0.4743(2) 0.4040(2) 0.5029(2) 0.0350(6) Uani 1 1 d . . . . .
C1 C 0.5955(3) 0.4285(3) 0.2688(3) 0.0453(10) Uani 1 1 d . . . . .
H1A H 0.596341 0.435013 0.207491 0.054 Uiso 1 1 calc R . . . .
H1B H 0.521436 0.424868 0.275741 0.054 Uiso 1 1 calc R . . . .
C2 C 0.6130(4) 0.3267(3) 0.2573(3) 0.0482(11) Uani 1 1 d . . . . .
H2A H 0.550107 0.262089 0.197577 0.058 Uiso 1 1 calc R . . . .
H2B H 0.684170 0.328122 0.244624 0.058 Uiso 1 1 calc R . . . .
C3 C 0.6972(4) 0.2670(3) 0.3723(4) 0.0501(11) Uani 1 1 d . . . . .
H3A H 0.696830 0.212464 0.306752 0.060 Uiso 1 1 calc R . . . .
H3B H 0.671420 0.229150 0.408648 0.060 Uiso 1 1 calc R . . . .
C4 C 0.8162(4) 0.3519(3) 0.4372(3) 0.0444(10) Uani 1 1 d . . . . .
H4A H 0.868474 0.316377 0.447624 0.053 Uiso 1 1 calc R . . . .
H4B H 0.841660 0.391027 0.401792 0.053 Uiso 1 1 calc R . . . .
C5 C 0.8885(3) 0.7236(3) 0.5345(3) 0.0301(8) Uani 1 1 d . . . . .
C6 C 0.9943(3) 0.8158(3) 0.6032(3) 0.0323(8) Uani 1 1 d . . . . .
C7 C 1.0619(3) 0.8611(3) 0.5604(3) 0.0377(9) Uani 1 1 d . . . . .
H7 H 1.131497 0.920641 0.605950 0.045 Uiso 1 1 calc R . . . .
C8 C 1.0340(3) 0.8243(3) 0.4537(3) 0.0380(9) Uani 1 1 d . . . . .
C9 C 0.9333(3) 0.7361(3) 0.3895(3) 0.0368(8) Uani 1 1 d . . . . .
H9 H 0.911351 0.708977 0.317730 0.044 Uiso 1 1 calc R . . . .
C10 C 0.8613(3) 0.6844(3) 0.4268(3) 0.0327(8) Uani 1 1 d . . . . .
C11 C 0.7608(3) 0.5890(3) 0.3484(3) 0.0358(8) Uani 1 1 d . . . . .
H11 H 0.748224 0.573598 0.279853 0.043 Uiso 1 1 calc R . . . .
C12 C 1.0317(3) 0.8635(3) 0.7215(3) 0.0379(9) Uani 1 1 d . . . . .
C13 C 1.0436(4) 0.7759(3) 0.7489(3) 0.0459(10) Uani 1 1 d . . . . .
H13A H 0.973476 0.710883 0.709243 0.069 Uiso 1 1 calc GR . . . .
H13B H 1.058495 0.803956 0.822236 0.069 Uiso 1 1 calc GR . . . .
H13C H 1.106350 0.757506 0.732560 0.069 Uiso 1 1 calc GR . . . .
C14 C 1.1466(4) 0.9618(4) 0.7801(4) 0.0539(12) Uani 1 1 d . . . . .
H14A H 1.204836 0.939374 0.757336 0.081 Uiso 1 1 calc GR . . . .
H14B H 1.167285 0.988475 0.853793 0.081 Uiso 1 1 calc GR . . . .
H14C H 1.140480 1.019698 0.766145 0.081 Uiso 1 1 calc GR . . . .
C15 C 0.9430(4) 0.9035(4) 0.7602(4) 0.0524(11) Uani 1 1 d . . . . .
H15A H 0.932702 0.956295 0.739845 0.079 Uiso 1 1 calc GR . . . .
H15B H 0.969357 0.937850 0.835049 0.079 Uiso 1 1 calc GR . . . .
H15C H 0.870922 0.841663 0.730134 0.079 Uiso 1 1 calc GR . . . .
C16 C 1.1164(4) 0.8784(4) 0.4144(4) 0.0481(11) Uani 1 1 d . . . . .
C20 C 0.8350(3) 0.5646(3) 0.7592(3) 0.0337(8) Uani 1 1 d . . . . .
C21 C 0.8647(3) 0.6319(3) 0.8681(3) 0.0366(8) Uani 1 1 d . . . . .
C22 C 0.9690(4) 0.6508(3) 0.9335(3) 0.0418(9) Uani 1 1 d . . . . .
H22 H 0.989374 0.697677 1.004824 0.050 Uiso 1 1 calc R . . . .
C23 C 1.0458(3) 0.6057(3) 0.9018(3) 0.0414(9) Uani 1 1 d . . . . .
C24 C 1.0145(3) 0.5381(3) 0.7975(3) 0.0407(9) Uani 1 1 d . . . . .
H24 H 1.063291 0.504594 0.773141 0.049 Uiso 1 1 calc R . . . .
C25 C 0.9115(3) 0.5172(3) 0.7255(3) 0.0345(8) Uani 1 1 d . . . . .
C26 C 0.8928(3) 0.4467(3) 0.6172(3) 0.0370(9) Uani 1 1 d . . . . .
H26 H 0.942234 0.409739 0.604819 0.044 Uiso 1 1 calc R . . . .
C27 C 0.7830(4) 0.6805(4) 0.9110(3) 0.0445(10) Uani 1 1 d . . . . .
C28 C 0.7562(5) 0.7535(4) 0.8687(4) 0.0660(14) Uani 1 1 d . . . . .
H28A H 0.826540 0.812498 0.886950 0.099 Uiso 1 1 calc GR . . . .
H28B H 0.705716 0.784101 0.898486 0.099 Uiso 1 1 calc GR . . . .
H28C H 0.719473 0.710306 0.793997 0.099 Uiso 1 1 calc GR . . . .
C29 C 0.8319(5) 0.7500(5) 1.0301(4) 0.0668(15) Uani 1 1 d . . . . .
H29A H 0.849140 0.705445 1.059129 0.100 Uiso 1 1 calc GR . . . .
H29B H 0.776256 0.776278 1.054216 0.100 Uiso 1 1 calc GR . . . .
H29C H 0.901123 0.811948 1.051945 0.100 Uiso 1 1 calc GR . . . .
C30 C 0.6720(4) 0.5856(4) 0.8814(4) 0.0559(12) Uani 1 1 d . . . . .
H30A H 0.635982 0.542224 0.806594 0.084 Uiso 1 1 calc GR . . . .
H30B H 0.620604 0.615165 0.910467 0.084 Uiso 1 1 calc GR . . . .
H30C H 0.689680 0.539724 0.908471 0.084 Uiso 1 1 calc GR . . . .
C31 C 1.1620(4) 0.6364(4) 0.9795(4) 0.0541(12) Uani 1 1 d . . . . .
C35 C 0.4642(4) 0.3271(3) 0.5368(4) 0.0458(10) Uani 1 1 d . . . . .
H35A H 0.401801 0.323300 0.563540 0.055 Uiso 1 1 calc R . . . .
H35B H 0.534724 0.352839 0.594138 0.055 Uiso 1 1 calc R . . . .
C36 C 0.4419(3) 0.2134(3) 0.4540(3) 0.0389(9) Uani 1 1 d . . . . .
C37 C 0.4957(4) 0.1507(4) 0.4742(4) 0.0511(11) Uani 1 1 d . . . . .
H37 H 0.548146 0.179547 0.541002 0.061 Uiso 1 1 calc R . . . .
C38 C 0.4742(5) 0.0465(4) 0.3984(5) 0.0663(15) Uani 1 1 d . . . . .
H38 H 0.511374 0.004572 0.413660 0.080 Uiso 1 1 calc R . . . .
C39 C 0.3982(5) 0.0042(4) 0.3005(5) 0.0742(17) Uani 1 1 d . . . . .
H39 H 0.383907 -0.066565 0.248353 0.089 Uiso 1 1 calc R . . . .
C40 C 0.3435(5) 0.0644(4) 0.2789(5) 0.0719(16) Uani 1 1 d . . . . .
H40 H 0.290852 0.034817 0.212044 0.086 Uiso 1 1 calc R . . . .
C41 C 0.3649(4) 0.1687(4) 0.3547(4) 0.0547(12) Uani 1 1 d . . . . .
H41 H 0.327081 0.209885 0.338988 0.066 Uiso 1 1 calc R . . . .
O5 O 0.4929(15) 0.9743(12) 1.0612(12) 0.155(4) Uiso 0.5 1 d D . P A -1
C46 C 0.410(2) 0.9992(19) 1.0023(17) 0.155(4) Uiso 0.5 1 d D . P A -1
H46A H 0.331501 0.954811 0.987510 0.186 Uiso 0.5 1 calc R . P A -1
H46B H 0.423301 1.077060 1.038198 0.186 Uiso 0.5 1 calc R . P A -1
C47 C 0.4382(19) 0.968(2) 0.9095(17) 0.155(4) Uiso 0.5 1 d D . P A -1
H47A H 0.439699 1.023769 0.888948 0.186 Uiso 0.5 1 calc R . P A -1
H47B H 0.378078 0.898505 0.853428 0.186 Uiso 0.5 1 calc R . P A -1
C48 C 0.550(2) 0.956(2) 0.9227(18) 0.155(4) Uiso 0.5 1 d D . P A -1
H48A H 0.612592 1.024725 0.943476 0.186 Uiso 0.5 1 calc R . P A -1
H48B H 0.548565 0.896863 0.859676 0.186 Uiso 0.5 1 calc R . P A -1
C49 C 0.559(2) 0.9296(18) 1.0087(17) 0.155(4) Uiso 0.5 1 d D . P A -1
H49A H 0.530273 0.850076 0.980453 0.186 Uiso 0.5 1 calc R . P A -1
H49B H 0.638716 0.961898 1.055448 0.186 Uiso 0.5 1 calc R . P A -1
C0AA C 1.1547(6) 1.0022(4) 0.4735(5) 0.086(2) Uani 1 1 d . . . . .
H0AA H 1.088680 1.021466 0.464898 0.129 Uiso 1 1 calc GR . . . .
H0AB H 1.206107 1.034535 0.446902 0.129 Uiso 1 1 calc GR . . . .
H0AC H 1.193867 1.029825 0.546379 0.129 Uiso 1 1 calc GR . . . .
C2AA C 1.0621(6) 0.8415(6) 0.3009(5) 0.099(2) Uani 1 1 d . . . . .
H2AA H 1.050266 0.765356 0.259008 0.149 Uiso 1 1 calc GR . . . .
H2AB H 1.111911 0.886395 0.282259 0.149 Uiso 1 1 calc GR . . . .
H2AC H 0.989255 0.849074 0.288666 0.149 Uiso 1 1 calc GR . . . .
C1AA C 1.2180(6) 0.8471(7) 0.4263(8) 0.118(3) Uani 1 1 d . . . . .
H1AA H 1.253237 0.867762 0.498076 0.177 Uiso 1 1 calc GR . . . .
H1AB H 1.272792 0.884769 0.405825 0.177 Uiso 1 1 calc GR . . . .
H1AC H 1.193409 0.768513 0.382829 0.177 Uiso 1 1 calc GR . . . .
C4AA C 1.1558(6) 0.6459(9) 1.0799(5) 0.136(4) Uani 1 1 d . . . . .
H4AA H 1.108904 0.686483 1.102153 0.204 Uiso 1 1 calc GR . . . .
H4AB H 1.231986 0.684036 1.131961 0.204 Uiso 1 1 calc GR . . . .
H4AC H 1.122423 0.573175 1.070472 0.204 Uiso 1 1 calc GR . . . .
C5AA C 1.2129(8) 0.5536(9) 0.9390(6) 0.188(6) Uani 1 1 d . . . . .
H5AA H 1.157255 0.480961 0.913755 0.281 Uiso 1 1 calc GR . . . .
H5AB H 1.279690 0.569687 0.994099 0.281 Uiso 1 1 calc GR . . . .
H5AC H 1.234953 0.556405 0.882817 0.281 Uiso 1 1 calc GR . . . .
C3AA C 1.2399(7) 0.7445(9) 1.0028(10) 0.197(7) Uani 1 1 d . . . . .
H3AA H 1.239762 0.743113 0.938572 0.296 Uiso 1 1 calc GR . . . .
H3AB H 1.316558 0.760437 1.044072 0.296 Uiso 1 1 calc GR . . . .
H3AC H 1.214416 0.800702 1.040986 0.296 Uiso 1 1 calc GR . . . .
O6AA O 1.5250(12) 0.8004(11) 1.1845(12) 0.275(6) Uiso 1 1 d . . . . .
C8AA C 1.6219(15) 0.7242(15) 1.2500(15) 0.245(8) Uiso 1 1 d . . . . .
H8AA H 1.697793 0.783383 1.284421 0.294 Uiso 1 1 calc R . . . .
H8AB H 1.618580 0.678333 1.282325 0.294 Uiso 1 1 calc R . . . .
C0BA C 1.5632(14) 0.7367(13) 1.1101(13) 0.213(6) Uiso 1 1 d . . . . .
H0BA H 1.627640 0.783884 1.104573 0.255 Uiso 1 1 calc R . . . .
H0BB H 1.501725 0.691816 1.042042 0.255 Uiso 1 1 calc R . . . .
C7AA C 1.5294(15) 0.7713(14) 1.2584(14) 0.230(7) Uiso 1 1 d . . . . .
H7AA H 1.456274 0.715994 1.242746 0.277 Uiso 1 1 calc R . . . .
H7AB H 1.551955 0.834795 1.327047 0.277 Uiso 1 1 calc R . . . .
C9AA C 1.6000(16) 0.6640(15) 1.1480(15) 0.248(8) Uiso 1 1 d . . . . .
H9AA H 1.538583 0.591790 1.116737 0.297 Uiso 1 1 calc R . . . .
H9AB H 1.668172 0.654944 1.134391 0.297 Uiso 1 1 calc R . . . .


_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 La1 4.0672(4) 2_666 ?
La1 N1 2.618(3) . ?
La1 N2 2.805(3) . ?
La1 N3 2.637(3) . ?
La1 O1 2.365(2) . ?
La1 O2 2.319(3) . ?
La1 O3 2.469(2) . ?
La1 O3 2.439(3) 2_666 ?
N1 C1 1.459(5) . ?
N1 C11 1.276(5) . ?
N2 C2 1.471(5) . ?
N2 C3 1.478(6) . ?
N3 C4 1.464(5) . ?
N3 C26 1.275(5) . ?
O1 C5 1.306(4) . ?
O2 C20 1.317(5) . ?
O3 La1 2.439(3) 2_666 ?
O3 C35 1.406(5) . ?
C1 C2 1.503(6) . ?
C3 C4 1.502(6) . ?
C5 C6 1.437(5) . ?
C5 C10 1.420(5) . ?
C6 C7 1.391(5) . ?
C6 C12 1.542(5) . ?
C7 C8 1.410(6) . ?
C8 C9 1.368(6) . ?
C8 C16 1.534(5) . ?
C9 C10 1.408(5) . ?
C10 C11 1.446(5) . ?
C12 C13 1.533(6) . ?
C12 C14 1.534(5) . ?
C12 C15 1.536(6) . ?
C16 C0AA 1.519(7) . ?
C16 C2AA 1.516(8) . ?
C16 C1AA 1.506(7) . ?
C20 C21 1.429(5) . ?
C20 C25 1.414(5) . ?
C21 C22 1.387(6) . ?
C21 C27 1.532(6) . ?
C22 C23 1.391(6) . ?
C23 C24 1.370(6) . ?
C23 C31 1.533(6) . ?
C24 C25 1.410(6) . ?
C25 C26 1.457(5) . ?
C27 C28 1.529(7) . ?
C27 C29 1.542(6) . ?
C27 C30 1.541(6) . ?
C31 C4AA 1.498(8) . ?
C31 C5AA 1.496(9) . ?
C31 C3AA 1.481(9) . ?
C35 C36 1.507(6) . ?
C36 C37 1.376(6) . ?
C36 C41 1.389(6) . ?
C37 C38 1.378(7) . ?
C38 C39 1.374(8) . ?
C39 C40 1.361(8) . ?
C40 C41 1.378(7) . ?
O5 C46 1.469(16) . ?
O5 C49 1.395(16) . ?
C46 C47 1.449(17) . ?
C47 C48 1.493(17) . ?
C48 C49 1.508(17) . ?
O6AA C0BA 1.409(17) . ?
O6AA C7AA 1.354(17) . ?
C8AA C7AA 1.53(2) . ?
C8AA C9AA 1.35(2) . ?
C0BA C9AA 1.532(19) . ?

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
N1 La1 La1 99.99(7) . 2_666 ?
N1 La1 N2 62.32(10) . . ?
N1 La1 N3 92.22(10) . . ?
N2 La1 La1 95.24(7) . 2_666 ?
N3 La1 La1 147.35(7) . 2_666 ?
N3 La1 N2 63.94(10) . . ?
O1 La1 La1 126.49(7) . 2_666 ?
O1 La1 N1 68.07(9) . . ?
O1 La1 N2 119.33(9) . . ?
O1 La1 N3 86.16(10) . . ?
O1 La1 O3 158.86(9) . . ?
O1 La1 O3 92.72(9) . 2_666 ?
O2 La1 La1 106.47(6) . 2_666 ?
O2 La1 N1 152.54(10) . . ?
O2 La1 N2 121.14(10) . . ?
O2 La1 N3 69.24(9) . . ?
O2 La1 O1 89.92(9) . . ?
O2 La1 O3 91.11(9) . . ?
O2 La1 O3 116.94(9) . 2_666 ?
O3 La1 La1 33.81(6) . 2_666 ?
O3 La1 La1 34.28(6) 2_666 2_666 ?
O3 La1 N1 81.66(9) 2_666 . ?
O3 La1 N1 115.41(9) . . ?
O3 La1 N2 111.60(10) 2_666 . ?
O3 La1 N2 77.69(9) . . ?
O3 La1 N3 113.88(9) . . ?
O3 La1 N3 173.74(9) 2_666 . ?
O3 La1 O3 68.10(9) 2_666 . ?
C1 N1 La1 109.5(2) . . ?
C11 N1 La1 132.4(2) . . ?
C11 N1 C1 118.1(3) . . ?
C2 N2 La1 113.6(2) . . ?
C2 N2 C3 112.3(3) . . ?
C3 N2 La1 111.3(2) . . ?
C4 N3 La1 114.8(2) . . ?
C26 N3 La1 129.0(3) . . ?
C26 N3 C4 116.2(3) . . ?
C5 O1 La1 145.9(2) . . ?
C20 O2 La1 141.4(2) . . ?
La1 O3 La1 111.90(9) 2_666 . ?
C35 O3 La1 126.1(2) . 2_666 ?
C35 O3 La1 119.0(2) . . ?
N1 C1 C2 108.5(3) . . ?
N2 C2 C1 110.9(3) . . ?
N2 C3 C4 110.5(3) . . ?
N3 C4 C3 109.2(3) . . ?
O1 C5 C6 122.0(3) . . ?
O1 C5 C10 120.9(3) . . ?
C10 C5 C6 117.2(3) . . ?
C5 C6 C12 120.9(3) . . ?
C7 C6 C5 118.2(3) . . ?
C7 C6 C12 120.8(3) . . ?
C6 C7 C8 124.9(4) . . ?
C7 C8 C16 120.6(4) . . ?
C9 C8 C7 116.0(3) . . ?
C9 C8 C16 123.3(4) . . ?
C8 C9 C10 122.5(4) . . ?
C5 C10 C11 123.2(3) . . ?
C9 C10 C5 121.2(3) . . ?
C9 C10 C11 115.6(3) . . ?
N1 C11 C10 128.1(3) . . ?
C13 C12 C6 110.1(3) . . ?
C13 C12 C14 107.8(4) . . ?
C13 C12 C15 109.5(4) . . ?
C14 C12 C6 112.3(3) . . ?
C14 C12 C15 107.3(4) . . ?
C15 C12 C6 109.8(3) . . ?
C0AA C16 C8 111.0(4) . . ?
C2AA C16 C8 112.2(4) . . ?
C2AA C16 C0AA 106.8(5) . . ?
C1AA C16 C8 109.0(4) . . ?
C1AA C16 C0AA 110.2(5) . . ?
C1AA C16 C2AA 107.6(6) . . ?
O2 C20 C21 121.6(3) . . ?
O2 C20 C25 120.7(3) . . ?
C25 C20 C21 117.7(3) . . ?
C20 C21 C27 120.8(4) . . ?
C22 C21 C20 118.0(4) . . ?
C22 C21 C27 121.2(4) . . ?
C21 C22 C23 125.0(4) . . ?
C22 C23 C31 121.2(4) . . ?
C24 C23 C22 116.5(4) . . ?
C24 C23 C31 122.3(4) . . ?
C23 C24 C25 122.1(4) . . ?
C20 C25 C26 124.0(4) . . ?
C24 C25 C20 120.7(4) . . ?
C24 C25 C26 115.3(4) . . ?
N3 C26 C25 127.8(4) . . ?
C21 C27 C29 112.1(4) . . ?
C21 C27 C30 108.5(4) . . ?
C28 C27 C21 111.6(4) . . ?
C28 C27 C29 107.6(4) . . ?
C28 C27 C30 110.0(4) . . ?
C30 C27 C29 106.9(4) . . ?
C4AA C31 C23 112.9(4) . . ?
C5AA C31 C23 112.2(5) . . ?
C5AA C31 C4AA 106.2(7) . . ?
C3AA C31 C23 108.4(5) . . ?
C3AA C31 C4AA 107.5(7) . . ?
C3AA C31 C5AA 109.4(8) . . ?
O3 C35 C36 114.2(4) . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 C41 118.1(4) . . ?
C41 C36 C35 120.3(4) . . ?
C36 C37 C38 121.3(5) . . ?
C39 C38 C37 119.6(5) . . ?
C40 C39 C38 120.1(5) . . ?
C39 C40 C41 120.3(6) . . ?
C40 C41 C36 120.6(5) . . ?
C49 O5 C46 114.3(16) . . ?
C47 C46 O5 99.6(16) . . ?
C46 C47 C48 113.3(18) . . ?
C47 C48 C49 99.6(17) . . ?
O5 C49 C48 105.9(17) . . ?
C7AA O6AA C0BA 110.1(15) . . ?
C9AA C8AA C7AA 105.9(17) . . ?
O6AA C0BA C9AA 105.8(15) . . ?
O6AA C7AA C8AA 100.5(15) . . ?
C8AA C9AA C0BA 100.1(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
