# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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 
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data_mo_b201223a_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2155043'
loop_
_audit_author_name
_audit_author_address
qingyuting
;Soochow University
China
;
_audit_update_record             
;
2022-02-27 deposited with the CCDC.	2022-04-24 downloaded from the CCDC.
;
_audit_creation_date             2022-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
"N'-(2-aminoethyl)-N,N-dimethyl-1,2-ethylenediamine bridge Lanthanide complexesd-tris(phenolato)"
_chemical_formula_moiety         'C55 H88 La N3 O4, 5[C4H8O]'
_chemical_formula_sum            'C75 H128 La N3 O9'
_chemical_formula_weight         1354.71
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.9709(10)
_cell_length_b                   13.9182(6)
_cell_length_c                   23.5460(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.1090(10)
_cell_angle_gamma                90
_cell_volume                     7022.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    119.97
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1685 before and 0.1074 after correction.
The Ratio of minimum to maximum transmission is 0.7194.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            140333
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         1.732
_diffrn_ambient_temperature      119.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12879
_reflns_number_total             16119
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         16119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.008
_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)+(0.0798P)²+8.6106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1406
_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.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C(HA,HB), C00S(H00E,H00F), C00T(H00H,H00I), C010(H01A,H01B),
 C012(H01C,H01D), C01B(H01Z,H), C01N(H6,HO), C01P(H8,HR), C01Q(H9,HS), C01T(H11,
 HV)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00G(H00G), C00L(H00L), C00P(H00P), C00V(H00V)
2.c Idealised Me refined as rotating group:
 C00Y(H00J,H00K,H00M), C013(H01E,H01F,H01G), C014(H01H,H01I,H01J), C016(H01K,
 H01L,H01M), C017(H01N,H01O,H01P), C018(H01Q,H01R,H01S), C019(H01T,H01U,H01V),
 C01A(H01W,H01X,H01Y), C01D(H01,HC,HD), C01E(H1,HE,HF), C01G(H2,HG,HH), C01H(H3,
 HI,HJ), C01J(H4,HK,HL), C01L(H5,HM,HN), C01O(H7,HP,HQ), C01R(H10,HT,HU),
 C01W(H12,HW,HX), C01X(H13,HY,HZ), C01Z(H14,H15,H16), C021(H02A,H02B,H02C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.55095(2) 0.57770(2) 0.24303(2) 0.01370(6) Uani 1 1 d . . . . .
O2 O 0.46260(9) 0.48726(14) 0.20641(9) 0.0180(4) Uani 1 1 d . . . . .
O3 O 0.60766(9) 0.45620(15) 0.30987(9) 0.0189(4) Uani 1 1 d . . . . .
O1 O 0.53475(9) 0.69795(15) 0.16983(9) 0.0189(4) Uani 1 1 d . . . . .
O4 O 0.60350(11) 0.49754(16) 0.17358(10) 0.0264(5) Uani 1 1 d . . . . .
N2 N 0.55901(11) 0.62445(17) 0.35746(11) 0.0170(5) Uani 1 1 d . . . . .
N1 N 0.45405(11) 0.68667(17) 0.24684(11) 0.0156(5) Uani 1 1 d . . . . .
N3 N 0.65550(12) 0.69226(19) 0.30922(12) 0.0228(5) Uani 1 1 d . . . . .
C009 C 0.45036(13) 0.6843(2) 0.30818(13) 0.0171(6) Uani 1 1 d . . . . .
H00A H 0.433322 0.621468 0.314355 0.021 Uiso 1 1 calc R U . . .
H00B H 0.421284 0.734953 0.311040 0.021 Uiso 1 1 calc R U . . .
C00B C 0.37128(13) 0.5580(2) 0.21175(13) 0.0172(6) Uani 1 1 d . . . . .
C00C C 0.32510(13) 0.3799(2) 0.22452(13) 0.0183(6) Uani 1 1 d . . . . .
H00C H 0.308940 0.318550 0.228618 0.022 Uiso 1 1 calc R U . . .
C00D C 0.67129(14) 0.3073(2) 0.44658(14) 0.0207(6) Uani 1 1 d . . . . .
H00D H 0.699049 0.254811 0.461657 0.025 Uiso 1 1 calc R U . . .
C00E C 0.40742(13) 0.4753(2) 0.21229(13) 0.0169(6) Uani 1 1 d . . . . .
C00F C 0.39356(14) 0.8896(2) 0.07317(14) 0.0195(6) Uani 1 1 d . . . . .
C00G C 0.40728(14) 0.8688(2) 0.13465(13) 0.0187(6) Uani 1 1 d . . . . .
H00G H 0.383115 0.898030 0.155242 0.022 Uiso 1 1 calc R U . . .
C00H C 0.58978(13) 0.4562(2) 0.40261(13) 0.0181(6) Uani 1 1 d . . . . .
C00I C 0.38295(14) 0.3838(2) 0.21814(13) 0.0181(6) Uani 1 1 d . . . . .
C C 0.51337(14) 0.6995(2) 0.35796(13) 0.0193(6) Uani 1 1 d . . . . .
HA H 0.529760 0.763305 0.352629 0.023 Uiso 1 1 calc R U . . .
HB H 0.508298 0.699025 0.397968 0.023 Uiso 1 1 calc R U . . .
C00K C 0.61967(14) 0.4181(2) 0.36463(13) 0.0168(6) Uani 1 1 d . . . . .
C00L C 0.43145(14) 0.8462(2) 0.04583(14) 0.0210(6) Uani 1 1 d . . . . .
H00L H 0.423550 0.860144 0.004218 0.025 Uiso 1 1 calc R U . . .
C00M C 0.49193(13) 0.7612(2) 0.13772(13) 0.0169(6) Uani 1 1 d . . . . .
C00N C 0.66218(13) 0.3407(2) 0.38807(13) 0.0184(6) Uani 1 1 d . . . . .
C00O C 0.45508(13) 0.8068(2) 0.16653(13) 0.0172(6) Uani 1 1 d . . . . .
C00P C 0.31424(14) 0.5501(2) 0.21919(14) 0.0190(6) Uani 1 1 d . . . . .
H00P H 0.291612 0.606816 0.220185 0.023 Uiso 1 1 calc R U . . .
C00Q C 0.28919(13) 0.4609(2) 0.22527(14) 0.0196(6) Uani 1 1 d . . . . .
C00R C 0.48048(14) 0.7833(2) 0.07587(13) 0.0191(6) Uani 1 1 d . . . . .
C00S C 0.46796(13) 0.7873(2) 0.23289(13) 0.0168(6) Uani 1 1 d . . . . .
H00E H 0.512469 0.801192 0.256252 0.020 Uiso 1 1 calc R U . . .
H00F H 0.442743 0.832277 0.247185 0.020 Uiso 1 1 calc R U . . .
C00T C 0.39390(13) 0.6552(2) 0.20029(13) 0.0174(6) Uani 1 1 d . . . . .
H00H H 0.398566 0.653923 0.160102 0.021 Uiso 1 1 calc R U . . .
H00I H 0.361568 0.703540 0.198160 0.021 Uiso 1 1 calc R U . . .
C00U C 0.41963(14) 0.2924(2) 0.21768(14) 0.0208(6) Uani 1 1 d . . . . .
C00V C 0.60084(15) 0.4212(2) 0.46039(14) 0.0205(6) Uani 1 1 d . . . . .
H00V H 0.579709 0.449231 0.484330 0.025 Uiso 1 1 calc R U . . .
C00X C 0.69514(14) 0.2920(2) 0.34959(14) 0.0213(6) Uani 1 1 d . . . . .
C00Y C 0.48172(14) 0.2930(2) 0.27194(16) 0.0283(7) Uani 1 1 d . . . . .
H00J H 0.506685 0.348352 0.268610 0.042 Uiso 1 1 calc R U . . .
H00K H 0.504639 0.233619 0.271950 0.042 Uiso 1 1 calc R U . . .
H00M H 0.473511 0.297501 0.309911 0.042 Uiso 1 1 calc R U . . .
C00Z C 0.33971(15) 0.9572(2) 0.03881(15) 0.0259(7) Uani 1 1 d . . . . .
C010 C 0.53969(14) 0.5322(2) 0.37806(14) 0.0201(6) Uani 1 1 d . . . . .
H01A H 0.505309 0.504236 0.343277 0.024 Uiso 1 1 calc R U . . .
H01B H 0.522664 0.547241 0.410133 0.024 Uiso 1 1 calc R U . . .
C011 C 0.64230(14) 0.3458(2) 0.48443(13) 0.0201(6) Uani 1 1 d . . . . .
C012 C 0.62227(14) 0.6553(2) 0.39660(14) 0.0233(6) Uani 1 1 d . . . . .
H01C H 0.650247 0.598728 0.407274 0.028 Uiso 1 1 calc R U . . .
H01D H 0.620721 0.682680 0.434842 0.028 Uiso 1 1 calc R U . . .
C013 C 0.38540(16) 0.2005(2) 0.22346(17) 0.0286(7) Uani 1 1 d . . . . .
H01E H 0.377147 0.202420 0.261479 0.043 Uiso 1 1 calc R U . . .
H01F H 0.411352 0.144552 0.223694 0.043 Uiso 1 1 calc R U . . .
H01G H 0.345810 0.195939 0.188895 0.043 Uiso 1 1 calc R U . . .
C014 C 0.64590(16) 0.2471(3) 0.29264(16) 0.0330(8) Uani 1 1 d . . . . .
H01H H 0.622986 0.197030 0.305082 0.050 Uiso 1 1 calc R U . . .
H01I H 0.666690 0.218845 0.266855 0.050 Uiso 1 1 calc R U . . .
H01J H 0.616726 0.296975 0.269766 0.050 Uiso 1 1 calc R U . . .
C016 C 0.43142(17) 0.2851(2) 0.15746(16) 0.0294(7) Uani 1 1 d . . . . .
H01K H 0.391446 0.279450 0.123472 0.044 Uiso 1 1 calc R U . . .
H01L H 0.457030 0.228324 0.158490 0.044 Uiso 1 1 calc R U . . .
H01M H 0.453292 0.342837 0.152085 0.044 Uiso 1 1 calc R U . . .
C017 C 0.73472(16) 0.3646(2) 0.33009(16) 0.0287(7) Uani 1 1 d . . . . .
H01N H 0.707825 0.416104 0.306226 0.043 Uiso 1 1 calc R U . . .
H01O H 0.754998 0.332044 0.305272 0.043 Uiso 1 1 calc R U . . .
H01P H 0.766597 0.392104 0.366335 0.043 Uiso 1 1 calc R U . . .
C018 C 0.71064(16) 0.6307(3) 0.32472(17) 0.0317(8) Uani 1 1 d . . . . .
H01Q H 0.707171 0.578322 0.351109 0.048 Uiso 1 1 calc R U . . .
H01R H 0.748081 0.668736 0.346070 0.048 Uiso 1 1 calc R U . . .
H01S H 0.713640 0.603940 0.287386 0.048 Uiso 1 1 calc R U . . .
C019 C 0.58881(15) 0.7617(3) 0.07591(16) 0.0294(7) Uani 1 1 d . . . . .
H01T H 0.594931 0.831437 0.076164 0.044 Uiso 1 1 calc R U . . .
H01U H 0.613968 0.730498 0.055299 0.044 Uiso 1 1 calc R U . . .
H01V H 0.601714 0.738252 0.117882 0.044 Uiso 1 1 calc R U . . .
C01A C 0.73857(17) 0.2099(3) 0.38359(17) 0.0332(8) Uani 1 1 d . . . . .
H01W H 0.769260 0.234516 0.421583 0.050 Uiso 1 1 calc R U . . .
H01X H 0.760270 0.183792 0.357981 0.050 Uiso 1 1 calc R U . . .
H01Y H 0.713851 0.159035 0.392862 0.050 Uiso 1 1 calc R U . . .
C01B C 0.64864(15) 0.7297(2) 0.36535(15) 0.0251(7) Uani 1 1 d . . . . .
H01Z H 0.620721 0.786367 0.354957 0.030 Uiso 1 1 calc R U . . .
H H 0.689935 0.750997 0.393899 0.030 Uiso 1 1 calc R U . . .
C01C C 0.65316(15) 0.3026(2) 0.54755(14) 0.0246(7) Uani 1 1 d . . . . .
C01D C 0.20657(16) 0.3527(3) 0.24003(18) 0.0336(8) Uani 1 1 d . . . . .
H01 H 0.204799 0.314795 0.204366 0.050 Uiso 1 1 calc R U . . .
HC H 0.165399 0.352883 0.243690 0.050 Uiso 1 1 calc R U . . .
HD H 0.237223 0.324290 0.276726 0.050 Uiso 1 1 calc R U . . .
C01E C 0.50268(17) 0.7774(3) -0.02307(15) 0.0307(8) Uani 1 1 d . . . . .
H1 H 0.459439 0.760135 -0.047141 0.046 Uiso 1 1 calc R U . . .
HE H 0.530594 0.749477 -0.041787 0.046 Uiso 1 1 calc R U . . .
HF H 0.507032 0.847525 -0.021771 0.046 Uiso 1 1 calc R U . . .
C01F C 0.22575(15) 0.4559(2) 0.23270(15) 0.0250(7) Uani 1 1 d . . . . .
C01G C 0.17516(16) 0.5001(3) 0.1771(2) 0.0422(10) Uani 1 1 d . . . . .
H2 H 0.185041 0.567808 0.173423 0.063 Uiso 1 1 calc R U . . .
HG H 0.134667 0.495559 0.182063 0.063 Uiso 1 1 calc R U . . .
HH H 0.173397 0.465343 0.140372 0.063 Uiso 1 1 calc R U . . .
C01H C 0.50951(17) 0.6286(2) 0.03818(15) 0.0286(7) Uani 1 1 d . . . . .
H3 H 0.518964 0.602376 0.079165 0.043 Uiso 1 1 calc R U . . .
HI H 0.537018 0.598929 0.019590 0.043 Uiso 1 1 calc R U . . .
HJ H 0.465938 0.614770 0.013240 0.043 Uiso 1 1 calc R U . . .
C01I C 0.51995(15) 0.7384(2) 0.04221(14) 0.0228(6) Uani 1 1 d . . . . .
C01J C 0.66361(17) 0.7741(3) 0.27287(17) 0.0328(8) Uani 1 1 d . . . . .
H4 H 0.666882 0.750218 0.234974 0.049 Uiso 1 1 calc R U . . .
HK H 0.701730 0.809181 0.296195 0.049 Uiso 1 1 calc R U . . .
HL H 0.627614 0.817199 0.263303 0.049 Uiso 1 1 calc R U . . .
C01L C 0.22888(18) 0.5124(3) 0.29004(18) 0.0353(8) Uani 1 1 d . . . . .
H5 H 0.260537 0.483612 0.325932 0.053 Uiso 1 1 calc R U . . .
HM H 0.188141 0.509992 0.294585 0.053 Uiso 1 1 calc R U . . .
HN H 0.239956 0.579379 0.286082 0.053 Uiso 1 1 calc R U . . .
C01N C 0.65211(17) 0.5329(3) 0.1540(2) 0.0372(9) Uani 1 1 d . . . . .
H6 H 0.675864 0.584879 0.181195 0.045 Uiso 1 1 calc R U . . .
HO H 0.634339 0.557912 0.111898 0.045 Uiso 1 1 calc R U . . .
C01O C 0.72268(17) 0.2881(3) 0.58333(17) 0.0426(10) Uani 1 1 d . . . . .
H7 H 0.739624 0.241821 0.561965 0.064 Uiso 1 1 calc R U . . .
HP H 0.728527 0.263572 0.624037 0.064 Uiso 1 1 calc R U . . .
HQ H 0.744498 0.349589 0.586953 0.064 Uiso 1 1 calc R U . . .
C01P C 0.58759(17) 0.4030(3) 0.14699(17) 0.0315(8) Uani 1 1 d . . . . .
H8 H 0.553395 0.406965 0.106806 0.038 Uiso 1 1 calc R U . . .
HR H 0.574170 0.360730 0.173833 0.038 Uiso 1 1 calc R U . . .
C01Q C 0.64695(19) 0.3643(3) 0.1403(2) 0.0414(9) Uani 1 1 d . . . . .
H9 H 0.663599 0.309174 0.167966 0.050 Uiso 1 1 calc R U . . .
HS H 0.638619 0.343215 0.097933 0.050 Uiso 1 1 calc R U . . .
C01R C 0.3541(2) 1.0584(3) 0.0655(2) 0.0514(11) Uani 1 1 d . . . . .
H10 H 0.363658 1.055697 0.109544 0.077 Uiso 1 1 calc R U . . .
HT H 0.317724 1.099836 0.046597 0.077 Uiso 1 1 calc R U . . .
HU H 0.389996 1.084412 0.057506 0.077 Uiso 1 1 calc R U . . .
C01T C 0.6931(2) 0.4482(3) 0.1572(2) 0.0472(10) Uani 1 1 d . . . . .
H11 H 0.724523 0.440220 0.198713 0.057 Uiso 1 1 calc R U . . .
HV H 0.714774 0.454558 0.127888 0.057 Uiso 1 1 calc R U . . .
C01W C 0.6180(2) 0.2063(3) 0.5386(2) 0.0581(14) Uani 1 1 d . . . . .
H12 H 0.573362 0.217421 0.516657 0.087 Uiso 1 1 calc R U . . .
HW H 0.624289 0.177701 0.578367 0.087 Uiso 1 1 calc R U . . .
HX H 0.633963 0.162625 0.514964 0.087 Uiso 1 1 calc R U . . .
C01X C 0.2785(2) 0.9219(3) 0.0449(2) 0.0512(12) Uani 1 1 d . . . . .
H13 H 0.267772 0.858433 0.025874 0.077 Uiso 1 1 calc R U . . .
HY H 0.244855 0.967283 0.024492 0.077 Uiso 1 1 calc R U . . .
HZ H 0.284064 0.917397 0.088032 0.077 Uiso 1 1 calc R U . . .
C01Z C 0.3295(3) 0.9643(4) -0.0281(2) 0.0688(17) Uani 1 1 d . . . . .
H14 H 0.367691 0.987725 -0.032896 0.103 Uiso 1 1 calc R U . . .
H15 H 0.295230 1.009093 -0.047829 0.103 Uiso 1 1 calc R U . . .
H16 H 0.318939 0.900784 -0.046914 0.103 Uiso 1 1 calc R U . . .
C021 C 0.6283(2) 0.3677(4) 0.58566(17) 0.0484(11) Uani 1 1 d . . . . .
H02A H 0.649941 0.429718 0.591818 0.073 Uiso 1 1 calc R U . . .
H02B H 0.635521 0.337562 0.625219 0.073 Uiso 1 1 calc R U . . .
H02C H 0.583438 0.377852 0.564430 0.073 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 O2 2.277(2) . ?
La1 O3 2.357(2) . ?
La1 O1 2.334(2) . ?
La1 O4 2.607(2) . ?
La1 N2 2.713(2) . ?
La1 N1 2.721(2) . ?
La1 N3 2.836(3) . ?
O2 C00E 1.334(3) . ?
O3 C00K 1.328(3) . ?
O1 C00M 1.333(3) . ?
O4 C01N 1.439(4) . ?
O4 C01P 1.447(4) . ?
N2 C 1.483(4) . ?
N2 C010 1.495(4) . ?
N2 C012 1.477(4) . ?
N1 C009 1.477(3) . ?
N1 C00S 1.500(4) . ?
N1 C00T 1.487(4) . ?
N3 C018 1.462(4) . ?
N3 C01B 1.481(4) . ?
N3 C01J 1.476(4) . ?
C009 H00A 0.9900 . ?
C009 H00B 0.9900 . ?
C009 C 1.514(4) . ?
C00B C00E 1.417(4) . ?
C00B C00P 1.388(4) . ?
C00B C00T 1.507(4) . ?
C00C H00C 0.9500 . ?
C00C C00I 1.391(4) . ?
C00C C00Q 1.400(4) . ?
C00D H00D 0.9500 . ?
C00D C00N 1.397(4) . ?
C00D C011 1.397(4) . ?
C00E C00I 1.419(4) . ?
C00F C00G 1.397(4) . ?
C00F C00L 1.393(4) . ?
C00F C00Z 1.533(4) . ?
C00G H00G 0.9500 . ?
C00G C00O 1.386(4) . ?
C00H C00K 1.412(4) . ?
C00H C00V 1.380(4) . ?
C00H C010 1.516(4) . ?
C00I C00U 1.528(4) . ?
C HA 0.9900 . ?
C HB 0.9900 . ?
C00K C00N 1.425(4) . ?
C00L H00L 0.9500 . ?
C00L C00R 1.401(4) . ?
C00M C00O 1.412(4) . ?
C00M C00R 1.417(4) . ?
C00N C00X 1.532(4) . ?
C00O C00S 1.506(4) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.397(4) . ?
C00Q C01F 1.530(4) . ?
C00R C01I 1.536(4) . ?
C00S H00E 0.9900 . ?
C00S H00F 0.9900 . ?
C00T H00H 0.9900 . ?
C00T H00I 0.9900 . ?
C00U C00Y 1.534(4) . ?
C00U C013 1.532(4) . ?
C00U C016 1.540(4) . ?
C00V H00V 0.9500 . ?
C00V C011 1.393(4) . ?
C00X C014 1.541(5) . ?
C00X C017 1.536(4) . ?
C00X C01A 1.539(4) . ?
C00Y H00J 0.9800 . ?
C00Y H00K 0.9800 . ?
C00Y H00M 0.9800 . ?
C00Z C01R 1.528(6) . ?
C00Z C01X 1.544(6) . ?
C00Z C01Z 1.509(5) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 C01C 1.538(4) . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C012 C01B 1.517(4) . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C016 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C017 H01O 0.9800 . ?
C017 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?
C018 H01R 0.9800 . ?
C018 H01S 0.9800 . ?
C019 H01T 0.9800 . ?
C019 H01U 0.9800 . ?
C019 H01V 0.9800 . ?
C019 C01I 1.528(5) . ?
C01A H01W 0.9800 . ?
C01A H01X 0.9800 . ?
C01A H01Y 0.9800 . ?
C01B H01Z 0.9900 . ?
C01B H 0.9900 . ?
C01C C01O 1.527(5) . ?
C01C C01W 1.539(5) . ?
C01C C021 1.524(5) . ?
C01D H01 0.9800 . ?
C01D HC 0.9800 . ?
C01D HD 0.9800 . ?
C01D C01F 1.531(5) . ?
C01E H1 0.9800 . ?
C01E HE 0.9800 . ?
C01E HF 0.9800 . ?
C01E C01I 1.542(4) . ?
C01F C01G 1.532(5) . ?
C01F C01L 1.541(5) . ?
C01G H2 0.9800 . ?
C01G HG 0.9800 . ?
C01G HH 0.9800 . ?
C01H H3 0.9800 . ?
C01H HI 0.9800 . ?
C01H HJ 0.9800 . ?
C01H C01I 1.544(5) . ?
C01J H4 0.9800 . ?
C01J HK 0.9800 . ?
C01J HL 0.9800 . ?
C01L H5 0.9800 . ?
C01L HM 0.9800 . ?
C01L HN 0.9800 . ?
C01N H6 0.9900 . ?
C01N HO 0.9900 . ?
C01N C01T 1.493(5) . ?
C01O H7 0.9800 . ?
C01O HP 0.9800 . ?
C01O HQ 0.9800 . ?
C01P H8 0.9900 . ?
C01P HR 0.9900 . ?
C01P C01Q 1.526(5) . ?
C01Q H9 0.9900 . ?
C01Q HS 0.9900 . ?
C01Q C01T 1.531(6) . ?
C01R H10 0.9800 . ?
C01R HT 0.9800 . ?
C01R HU 0.9800 . ?
C01T H11 0.9900 . ?
C01T HV 0.9900 . ?
C01W H12 0.9800 . ?
C01W HW 0.9800 . ?
C01W HX 0.9800 . ?
C01X H13 0.9800 . ?
C01X HY 0.9800 . ?
C01X HZ 0.9800 . ?
C01Z H14 0.9800 . ?
C01Z H15 0.9800 . ?
C01Z H16 0.9800 . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 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
O2 La1 O3 93.39(7) . . ?
O2 La1 O1 103.50(7) . . ?
O2 La1 O4 94.40(7) . . ?
O2 La1 N2 103.97(7) . . ?
O2 La1 N1 72.10(7) . . ?
O2 La1 N3 169.00(7) . . ?
O3 La1 O4 80.94(7) . . ?
O3 La1 N2 71.65(7) . . ?
O3 La1 N1 129.76(7) . . ?
O3 La1 N3 83.19(7) . . ?
O1 La1 O3 155.53(7) . . ?
O1 La1 O4 80.24(7) . . ?
O1 La1 N2 119.81(7) . . ?
O1 La1 N1 73.14(7) . . ?
O1 La1 N3 83.16(7) . . ?
O4 La1 N2 147.59(7) . . ?
O4 La1 N1 145.90(7) . . ?
O4 La1 N3 95.37(7) . . ?
N2 La1 N1 66.27(7) . . ?
N2 La1 N3 65.04(7) . . ?
N1 La1 N3 102.08(7) . . ?
C00E O2 La1 141.28(18) . . ?
C00K O3 La1 143.74(18) . . ?
C00M O1 La1 141.33(18) . . ?
C01N O4 La1 130.0(2) . . ?
C01N O4 C01P 106.0(3) . . ?
C01P O4 La1 123.98(19) . . ?
C N2 La1 112.41(16) . . ?
C N2 C010 108.0(2) . . ?
C010 N2 La1 101.19(16) . . ?
C012 N2 La1 112.92(18) . . ?
C012 N2 C 109.2(2) . . ?
C012 N2 C010 112.8(2) . . ?
C009 N1 La1 110.82(16) . . ?
C009 N1 C00S 109.1(2) . . ?
C009 N1 C00T 110.4(2) . . ?
C00S N1 La1 105.80(16) . . ?
C00T N1 La1 111.43(17) . . ?
C00T N1 C00S 109.2(2) . . ?
C018 N3 La1 107.1(2) . . ?
C018 N3 C01B 110.1(3) . . ?
C018 N3 C01J 108.5(3) . . ?
C01B N3 La1 110.30(18) . . ?
C01J N3 La1 111.95(19) . . ?
C01J N3 C01B 108.8(3) . . ?
N1 C009 H00A 109.2 . . ?
N1 C009 H00B 109.2 . . ?
N1 C009 C 112.2(2) . . ?
H00A C009 H00B 107.9 . . ?
C C009 H00A 109.2 . . ?
C C009 H00B 109.2 . . ?
C00E C00B C00T 119.5(3) . . ?
C00P C00B C00E 120.7(3) . . ?
C00P C00B C00T 119.7(3) . . ?
C00I C00C H00C 118.0 . . ?
C00I C00C C00Q 124.1(3) . . ?
C00Q C00C H00C 118.0 . . ?
C00N C00D H00D 117.8 . . ?
C00N C00D C011 124.4(3) . . ?
C011 C00D H00D 117.8 . . ?
O2 C00E C00B 118.2(3) . . ?
O2 C00E C00I 123.1(3) . . ?
C00B C00E C00I 118.6(3) . . ?
C00G C00F C00Z 120.8(3) . . ?
C00L C00F C00G 116.3(3) . . ?
C00L C00F C00Z 122.8(3) . . ?
C00F C00G H00G 119.0 . . ?
C00O C00G C00F 122.0(3) . . ?
C00O C00G H00G 119.0 . . ?
C00K C00H C010 119.7(3) . . ?
C00V C00H C00K 122.2(3) . . ?
C00V C00H C010 117.8(3) . . ?
C00C C00I C00E 118.2(3) . . ?
C00C C00I C00U 121.3(3) . . ?
C00E C00I C00U 120.5(3) . . ?
N2 C C009 112.1(2) . . ?
N2 C HA 109.2 . . ?
N2 C HB 109.2 . . ?
C009 C HA 109.2 . . ?
C009 C HB 109.2 . . ?
HA C HB 107.9 . . ?
O3 C00K C00H 119.1(3) . . ?
O3 C00K C00N 123.5(3) . . ?
C00H C00K C00N 117.4(3) . . ?
C00F C00L H00L 118.0 . . ?
C00F C00L C00R 124.1(3) . . ?
C00R C00L H00L 118.0 . . ?
O1 C00M C00O 118.1(3) . . ?
O1 C00M C00R 123.5(3) . . ?
C00O C00M C00R 118.4(3) . . ?
C00D C00N C00K 118.2(3) . . ?
C00D C00N C00X 120.4(3) . . ?
C00K C00N C00X 121.4(3) . . ?
C00G C00O C00M 121.0(3) . . ?
C00G C00O C00S 119.6(3) . . ?
C00M C00O C00S 119.4(3) . . ?
C00B C00P H00P 119.1 . . ?
C00B C00P C00Q 121.7(3) . . ?
C00Q C00P H00P 119.1 . . ?
C00C C00Q C01F 123.7(3) . . ?
C00P C00Q C00C 116.6(3) . . ?
C00P C00Q C01F 119.7(3) . . ?
C00L C00R C00M 118.2(3) . . ?
C00L C00R C01I 120.7(3) . . ?
C00M C00R C01I 121.1(3) . . ?
N1 C00S C00O 114.6(2) . . ?
N1 C00S H00E 108.6 . . ?
N1 C00S H00F 108.6 . . ?
C00O C00S H00E 108.6 . . ?
C00O C00S H00F 108.6 . . ?
H00E C00S H00F 107.6 . . ?
N1 C00T C00B 114.9(2) . . ?
N1 C00T H00H 108.5 . . ?
N1 C00T H00I 108.5 . . ?
C00B C00T H00H 108.5 . . ?
C00B C00T H00I 108.5 . . ?
H00H C00T H00I 107.5 . . ?
C00I C00U C00Y 109.8(2) . . ?
C00I C00U C013 113.1(2) . . ?
C00I C00U C016 110.0(3) . . ?
C00Y C00U C016 110.4(3) . . ?
C013 C00U C00Y 106.5(3) . . ?
C013 C00U C016 107.0(3) . . ?
C00H C00V H00V 119.2 . . ?
C00H C00V C011 121.5(3) . . ?
C011 C00V H00V 119.2 . . ?
C00N C00X C014 109.3(3) . . ?
C00N C00X C017 111.0(3) . . ?
C00N C00X C01A 112.7(3) . . ?
C017 C00X C014 109.5(3) . . ?
C017 C00X C01A 107.6(3) . . ?
C01A C00X C014 106.6(3) . . ?
C00U C00Y H00J 109.5 . . ?
C00U C00Y H00K 109.5 . . ?
C00U C00Y H00M 109.5 . . ?
H00J C00Y H00K 109.5 . . ?
H00J C00Y H00M 109.5 . . ?
H00K C00Y H00M 109.5 . . ?
C00F C00Z C01R 109.6(3) . . ?
C00F C00Z C01X 110.1(3) . . ?
C01R C00Z C01X 108.9(3) . . ?
C01Z C00Z C00F 112.6(3) . . ?
C01Z C00Z C01R 107.4(4) . . ?
C01Z C00Z C01X 108.2(4) . . ?
N2 C010 C00H 116.7(2) . . ?
N2 C010 H01A 108.1 . . ?
N2 C010 H01B 108.1 . . ?
C00H C010 H01A 108.1 . . ?
C00H C010 H01B 108.1 . . ?
H01A C010 H01B 107.3 . . ?
C00D C011 C01C 121.2(3) . . ?
C00V C011 C00D 116.3(3) . . ?
C00V C011 C01C 122.5(3) . . ?
N2 C012 H01C 109.3 . . ?
N2 C012 H01D 109.3 . . ?
N2 C012 C01B 111.8(2) . . ?
H01C C012 H01D 107.9 . . ?
C01B C012 H01C 109.3 . . ?
C01B C012 H01D 109.3 . . ?
C00U C013 H01E 109.5 . . ?
C00U C013 H01F 109.5 . . ?
C00U C013 H01G 109.5 . . ?
H01E C013 H01F 109.5 . . ?
H01E C013 H01G 109.5 . . ?
H01F C013 H01G 109.5 . . ?
C00X C014 H01H 109.5 . . ?
C00X C014 H01I 109.5 . . ?
C00X C014 H01J 109.5 . . ?
H01H C014 H01I 109.5 . . ?
H01H C014 H01J 109.5 . . ?
H01I C014 H01J 109.5 . . ?
C00U C016 H01K 109.5 . . ?
C00U C016 H01L 109.5 . . ?
C00U C016 H01M 109.5 . . ?
H01K C016 H01L 109.5 . . ?
H01K C016 H01M 109.5 . . ?
H01L C016 H01M 109.5 . . ?
C00X C017 H01N 109.5 . . ?
C00X C017 H01O 109.5 . . ?
C00X C017 H01P 109.5 . . ?
H01N C017 H01O 109.5 . . ?
H01N C017 H01P 109.5 . . ?
H01O C017 H01P 109.5 . . ?
N3 C018 H01Q 109.5 . . ?
N3 C018 H01R 109.5 . . ?
N3 C018 H01S 109.5 . . ?
H01Q C018 H01R 109.5 . . ?
H01Q C018 H01S 109.5 . . ?
H01R C018 H01S 109.5 . . ?
H01T C019 H01U 109.5 . . ?
H01T C019 H01V 109.5 . . ?
H01U C019 H01V 109.5 . . ?
C01I C019 H01T 109.5 . . ?
C01I C019 H01U 109.5 . . ?
C01I C019 H01V 109.5 . . ?
C00X C01A H01W 109.5 . . ?
C00X C01A H01X 109.5 . . ?
C00X C01A H01Y 109.5 . . ?
H01W C01A H01X 109.5 . . ?
H01W C01A H01Y 109.5 . . ?
H01X C01A H01Y 109.5 . . ?
N3 C01B C012 112.5(3) . . ?
N3 C01B H01Z 109.1 . . ?
N3 C01B H 109.1 . . ?
C012 C01B H01Z 109.1 . . ?
C012 C01B H 109.1 . . ?
H01Z C01B H 107.8 . . ?
C011 C01C C01W 108.2(3) . . ?
C01O C01C C011 111.0(3) . . ?
C01O C01C C01W 110.7(3) . . ?
C021 C01C C011 111.8(3) . . ?
C021 C01C C01O 107.0(3) . . ?
C021 C01C C01W 108.0(4) . . ?
H01 C01D HC 109.5 . . ?
H01 C01D HD 109.5 . . ?
HC C01D HD 109.5 . . ?
C01F C01D H01 109.5 . . ?
C01F C01D HC 109.5 . . ?
C01F C01D HD 109.5 . . ?
H1 C01E HE 109.5 . . ?
H1 C01E HF 109.5 . . ?
HE C01E HF 109.5 . . ?
C01I C01E H1 109.5 . . ?
C01I C01E HE 109.5 . . ?
C01I C01E HF 109.5 . . ?
C00Q C01F C01D 112.3(3) . . ?
C00Q C01F C01G 110.2(3) . . ?
C00Q C01F C01L 109.3(3) . . ?
C01D C01F C01L 107.7(3) . . ?
C01G C01F C01D 108.2(3) . . ?
C01G C01F C01L 109.0(3) . . ?
C01F C01G H2 109.5 . . ?
C01F C01G HG 109.5 . . ?
C01F C01G HH 109.5 . . ?
H2 C01G HG 109.5 . . ?
H2 C01G HH 109.5 . . ?
HG C01G HH 109.5 . . ?
H3 C01H HI 109.5 . . ?
H3 C01H HJ 109.5 . . ?
HI C01H HJ 109.5 . . ?
C01I C01H H3 109.5 . . ?
C01I C01H HI 109.5 . . ?
C01I C01H HJ 109.5 . . ?
C00R C01I C01E 112.5(3) . . ?
C00R C01I C01H 109.1(3) . . ?
C019 C01I C00R 109.8(3) . . ?
C019 C01I C01E 106.8(3) . . ?
C019 C01I C01H 110.6(3) . . ?
C01E C01I C01H 108.0(3) . . ?
N3 C01J H4 109.5 . . ?
N3 C01J HK 109.5 . . ?
N3 C01J HL 109.5 . . ?
H4 C01J HK 109.5 . . ?
H4 C01J HL 109.5 . . ?
HK C01J HL 109.5 . . ?
C01F C01L H5 109.5 . . ?
C01F C01L HM 109.5 . . ?
C01F C01L HN 109.5 . . ?
H5 C01L HM 109.5 . . ?
H5 C01L HN 109.5 . . ?
HM C01L HN 109.5 . . ?
O4 C01N H6 110.7 . . ?
O4 C01N HO 110.7 . . ?
O4 C01N C01T 105.2(3) . . ?
H6 C01N HO 108.8 . . ?
C01T C01N H6 110.7 . . ?
C01T C01N HO 110.7 . . ?
C01C C01O H7 109.5 . . ?
C01C C01O HP 109.5 . . ?
C01C C01O HQ 109.5 . . ?
H7 C01O HP 109.5 . . ?
H7 C01O HQ 109.5 . . ?
HP C01O HQ 109.5 . . ?
O4 C01P H8 110.6 . . ?
O4 C01P HR 110.6 . . ?
O4 C01P C01Q 105.6(3) . . ?
H8 C01P HR 108.7 . . ?
C01Q C01P H8 110.6 . . ?
C01Q C01P HR 110.6 . . ?
C01P C01Q H9 110.7 . . ?
C01P C01Q HS 110.7 . . ?
H9 C01Q HS 108.8 . . ?
C01T C01Q C01P 105.4(3) . . ?
C01T C01Q H9 110.7 . . ?
C01T C01Q HS 110.7 . . ?
C00Z C01R H10 109.5 . . ?
C00Z C01R HT 109.5 . . ?
C00Z C01R HU 109.5 . . ?
H10 C01R HT 109.5 . . ?
H10 C01R HU 109.5 . . ?
HT C01R HU 109.5 . . ?
C01N C01T C01Q 102.9(3) . . ?
C01N C01T H11 111.2 . . ?
C01N C01T HV 111.2 . . ?
C01Q C01T H11 111.2 . . ?
C01Q C01T HV 111.2 . . ?
H11 C01T HV 109.1 . . ?
C01C C01W H12 109.5 . . ?
C01C C01W HW 109.5 . . ?
C01C C01W HX 109.5 . . ?
H12 C01W HW 109.5 . . ?
H12 C01W HX 109.5 . . ?
HW C01W HX 109.5 . . ?
C00Z C01X H13 109.5 . . ?
C00Z C01X HY 109.5 . . ?
C00Z C01X HZ 109.5 . . ?
H13 C01X HY 109.5 . . ?
H13 C01X HZ 109.5 . . ?
HY C01X HZ 109.5 . . ?
C00Z C01Z H14 109.5 . . ?
C00Z C01Z H15 109.5 . . ?
C00Z C01Z H16 109.5 . . ?
H14 C01Z H15 109.5 . . ?
H14 C01Z H16 109.5 . . ?
H15 C01Z H16 109.5 . . ?
C01C C021 H02A 109.5 . . ?
C01C C021 H02B 109.5 . . ?
C01C C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?

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 O2 C00E C00B 47.1(4) . . . . ?
La1 O2 C00E C00I -133.9(3) . . . . ?
La1 O3 C00K C00H 1.5(5) . . . . ?
La1 O3 C00K C00N -177.7(2) . . . . ?
La1 O1 C00M C00O 37.5(4) . . . . ?
La1 O1 C00M C00R -140.9(3) . . . . ?
La1 O4 C01N C01T 139.6(3) . . . . ?
La1 O4 C01P C01Q -150.9(2) . . . . ?
La1 N2 C C009 40.6(3) . . . . ?
La1 N2 C010 C00H 83.1(2) . . . . ?
La1 N2 C012 C01B 48.6(3) . . . . ?
La1 N1 C009 C 46.4(3) . . . . ?
La1 N1 C00S C00O 77.4(2) . . . . ?
La1 N1 C00T C00B 68.5(3) . . . . ?
La1 N3 C01B C012 40.7(3) . . . . ?
O2 C00E C00I C00C 179.5(3) . . . . ?
O2 C00E C00I C00U -0.3(4) . . . . ?
O3 C00K C00N C00D 179.5(3) . . . . ?
O3 C00K C00N C00X -3.1(4) . . . . ?
O1 C00M C00O C00G -176.1(3) . . . . ?
O1 C00M C00O C00S 3.8(4) . . . . ?
O1 C00M C00R C00L 175.8(3) . . . . ?
O1 C00M C00R C01I -3.2(4) . . . . ?
O4 C01N C01T C01Q 33.9(4) . . . . ?
O4 C01P C01Q C01T -7.0(4) . . . . ?
N2 C012 C01B N3 -61.9(3) . . . . ?
N1 C009 C N2 -60.3(3) . . . . ?
C009 N1 C00S C00O -163.3(2) . . . . ?
C009 N1 C00T C00B -55.1(3) . . . . ?
C00B C00E C00I C00C -1.5(4) . . . . ?
C00B C00E C00I C00U 178.8(3) . . . . ?
C00B C00P C00Q C00C 1.1(4) . . . . ?
C00B C00P C00Q C01F -179.3(3) . . . . ?
C00C C00I C00U C00Y -117.6(3) . . . . ?
C00C C00I C00U C013 1.2(4) . . . . ?
C00C C00I C00U C016 120.8(3) . . . . ?
C00C C00Q C01F C01D 0.8(4) . . . . ?
C00C C00Q C01F C01G -120.0(3) . . . . ?
C00C C00Q C01F C01L 120.3(3) . . . . ?
C00D C00N C00X C014 116.1(3) . . . . ?
C00D C00N C00X C017 -123.0(3) . . . . ?
C00D C00N C00X C01A -2.3(4) . . . . ?
C00D C011 C01C C01O 48.6(4) . . . . ?
C00D C011 C01C C01W -73.1(4) . . . . ?
C00D C011 C01C C021 168.1(3) . . . . ?
C00E C00B C00P C00Q -2.3(5) . . . . ?
C00E C00B C00T N1 -62.9(4) . . . . ?
C00E C00I C00U C00Y 62.2(4) . . . . ?
C00E C00I C00U C013 -179.1(3) . . . . ?
C00E C00I C00U C016 -59.5(4) . . . . ?
C00F C00G C00O C00M -0.4(4) . . . . ?
C00F C00G C00O C00S 179.7(3) . . . . ?
C00F C00L C00R C00M 0.9(5) . . . . ?
C00F C00L C00R C01I 179.9(3) . . . . ?
C00G C00F C00L C00R 1.1(5) . . . . ?
C00G C00F C00Z C01R 65.0(4) . . . . ?
C00G C00F C00Z C01X -54.8(4) . . . . ?
C00G C00F C00Z C01Z -175.6(4) . . . . ?
C00G C00O C00S N1 112.7(3) . . . . ?
C00H C00K C00N C00D 0.3(4) . . . . ?
C00H C00K C00N C00X 177.7(3) . . . . ?
C00H C00V C011 C00D -0.6(4) . . . . ?
C00H C00V C011 C01C -177.2(3) . . . . ?
C00I C00C C00Q C00P 0.0(4) . . . . ?
C00I C00C C00Q C01F -179.6(3) . . . . ?
C N2 C010 C00H -158.7(2) . . . . ?
C N2 C012 C01B -77.3(3) . . . . ?
C00K C00H C00V C011 -0.2(5) . . . . ?
C00K C00H C010 N2 -61.1(4) . . . . ?
C00K C00N C00X C014 -61.3(4) . . . . ?
C00K C00N C00X C017 59.6(4) . . . . ?
C00K C00N C00X C01A -179.6(3) . . . . ?
C00L C00F C00G C00O -1.3(4) . . . . ?
C00L C00F C00Z C01R -114.6(4) . . . . ?
C00L C00F C00Z C01X 125.6(4) . . . . ?
C00L C00F C00Z C01Z 4.7(5) . . . . ?
C00L C00R C01I C019 123.8(3) . . . . ?
C00L C00R C01I C01E 5.0(4) . . . . ?
C00L C00R C01I C01H -114.9(3) . . . . ?
C00M C00O C00S N1 -67.2(3) . . . . ?
C00M C00R C01I C019 -57.2(4) . . . . ?
C00M C00R C01I C01E -176.0(3) . . . . ?
C00M C00R C01I C01H 64.1(4) . . . . ?
C00N C00D C011 C00V 1.4(5) . . . . ?
C00N C00D C011 C01C 177.9(3) . . . . ?
C00O C00M C00R C00L -2.6(4) . . . . ?
C00O C00M C00R C01I 178.4(3) . . . . ?
C00P C00B C00E O2 -178.4(3) . . . . ?
C00P C00B C00E C00I 2.5(4) . . . . ?
C00P C00B C00T N1 119.7(3) . . . . ?
C00P C00Q C01F C01D -178.8(3) . . . . ?
C00P C00Q C01F C01G 60.5(4) . . . . ?
C00P C00Q C01F C01L -59.3(4) . . . . ?
C00Q C00C C00I C00E 0.3(4) . . . . ?
C00Q C00C C00I C00U -180.0(3) . . . . ?
C00R C00M C00O C00G 2.4(4) . . . . ?
C00R C00M C00O C00S -177.7(3) . . . . ?
C00S N1 C009 C -69.6(3) . . . . ?
C00S N1 C00T C00B -175.0(2) . . . . ?
C00T N1 C009 C 170.4(2) . . . . ?
C00T N1 C00S C00O -42.6(3) . . . . ?
C00T C00B C00E O2 4.2(4) . . . . ?
C00T C00B C00E C00I -174.9(3) . . . . ?
C00T C00B C00P C00Q 175.0(3) . . . . ?
C00V C00H C00K O3 -178.9(3) . . . . ?
C00V C00H C00K C00N 0.3(4) . . . . ?
C00V C00H C010 N2 124.0(3) . . . . ?
C00V C011 C01C C01O -135.0(3) . . . . ?
C00V C011 C01C C01W 103.3(4) . . . . ?
C00V C011 C01C C021 -15.6(4) . . . . ?
C00Z C00F C00G C00O 179.0(3) . . . . ?
C00Z C00F C00L C00R -179.2(3) . . . . ?
C010 N2 C C009 -70.2(3) . . . . ?
C010 N2 C012 C01B 162.5(3) . . . . ?
C010 C00H C00K O3 6.4(4) . . . . ?
C010 C00H C00K C00N -174.3(3) . . . . ?
C010 C00H C00V C011 174.6(3) . . . . ?
C011 C00D C00N C00K -1.2(5) . . . . ?
C011 C00D C00N C00X -178.7(3) . . . . ?
C012 N2 C C009 166.7(2) . . . . ?
C012 N2 C010 C00H -37.8(3) . . . . ?
C018 N3 C01B C012 -77.3(3) . . . . ?
C01J N3 C01B C012 163.9(3) . . . . ?
C01N O4 C01P C01Q 28.6(4) . . . . ?
C01P O4 C01N C01T -39.8(4) . . . . ?
C01P C01Q C01T C01N -16.1(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.464 -0.366 1252.7 417.9 '10 THF'
2 0.500 0.317 -0.795 1252.7 417.9 '10 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_b210112b_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2155045'
loop_
_audit_author_name
_audit_author_address
qingyutingNd
;Soochow University
China
;
_audit_update_record             
;
2022-02-27 deposited with the CCDC.	2022-04-24 downloaded from the CCDC.
;
_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H88 N3 Nd O4, 2[C4H8O]'
_chemical_formula_sum            'C63 H104 N3 Nd O6'
_chemical_formula_weight         1143.73
_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'
Nd Nd -0.1943 3.0179 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.9052(12)
_cell_length_b                   14.0471(8)
_cell_length_c                   23.7817(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.0970(10)
_cell_angle_gamma                90
_cell_volume                     7138.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1439 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.9281.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            157820
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12148
_reflns_number_total             16447
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         16447
_refine_ls_number_restraints     1348
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.102
_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)+(0.0647P)²+0.2269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1086
_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
 C01Q-C018
 1.35 with sigma of 0.02
 C01Q-C6A
 2.5 with sigma of 0.02
 C018-C6A
 1.35 with sigma of 0.02
3. Rigid bond restraints
 C01N, C013
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C013, C01N
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C01L \\sim C01N \\sim C01S \\sim C01P \\sim C6 \\sim C5 \\sim C01M: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
C01Q \\sim C01P \\sim C6A \\sim C5A \\sim C5 \\sim C6 \\sim C018: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
C008 \\sim C009 \\sim C00A \\sim C00B \\sim C00C \\sim C00D \\sim C00E \\sim
C00F \\sim C00G \\sim C00H \\sim C00J \\sim C00K \\sim C00L \\sim C00M \\sim
C00N \\sim C00O \\sim C00P \\sim C00Q \\sim C00R \\sim C00S \\sim C00T \\sim
C00U \\sim C00V \\sim C00W \\sim C00X \\sim C00Y \\sim C00Z \\sim C010 \\sim
C011 \\sim C012 \\sim C013 \\sim C014 \\sim C015 \\sim C016 \\sim C017 \\sim
C018 \\sim C019 \\sim C01A \\sim C01B \\sim C01C \\sim C01D \\sim C01E \\sim
C01F \\sim C01G \\sim C01H \\sim C01I \\sim C01J \\sim C01K \\sim C01L \\sim
C01M \\sim C01N \\sim C01P \\sim C01S \\sim C5 \\sim C6 \\sim C01Q \\sim C5A
\\sim C6A: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
5. Others
 Sof(C01Q)=Sof(H12)=Sof(HW)=Sof(HX)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(C01P)=Sof(H10)=Sof(HS)=Sof(HT)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00G(H00D,H00E), C00J(H00F,H00G), C00P(H00H,H00I), C00Q(H00J,
 H00L), C00W(H00P,H00Q), C010(H01A,H01B), C01A(H01R,H01S), C01G(H2,HF), C01J(H5,
 HK), C01M(H8,HP)
6.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00V(H00V)
6.c Idealised Me refined as rotating group:
 C00Y(H00R,H00S,H00T), C014(H01C,H01D,H01E), C015(H01F,H01G,H01H), C016(H01I,
 H01J,H01K), C017(H01L,H01M,H01N), C019(H01O,H01P,H01Q), C01B(H01T,H01U,H01V),
 C01C(H01W,H01X,H01Y), C01D(H01Z,H,HA), C01E(H01,HB,HC), C01F(H1,HD,HE),
 C01H(H3,HG,HH), C01I(H4,HI,HJ), C01K(H6,HL,HM), C01L(H7,HN,HO), C01N(H9,HQ,HR),
  C01P(H10,HS,HT), C01S(H11,HU,HV), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C01Q(H12,
 HW,HX), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Nd1 Nd 0.44941(2) 0.42094(2) 0.75113(2) 0.02424(5) Uani 1 1 d . . . . .
O2 O 0.53403(8) 0.51296(12) 0.78900(8) 0.0301(4) Uani 1 1 d . . . . .
O1 O 0.46319(8) 0.30730(12) 0.82273(8) 0.0313(4) Uani 1 1 d . . . . .
O3 O 0.39266(8) 0.53787(13) 0.68807(8) 0.0317(4) Uani 1 1 d . . . . .
N2 N 0.44358(9) 0.37743(15) 0.64057(9) 0.0283(5) Uani 1 1 d . . . . .
N1 N 0.54581(9) 0.31673(14) 0.74976(8) 0.0253(4) Uani 1 1 d . . . . .
O4 O 0.39727(9) 0.50305(14) 0.81786(9) 0.0440(5) Uani 1 1 d . . . . .
C008 C 0.50519(12) 0.24358(18) 0.85500(11) 0.0295(5) Uani 1 1 d . U . . .
C009 C 0.59063(11) 0.52520(18) 0.78638(11) 0.0272(5) Uani 1 1 d . U . . .
C00A C 0.51501(12) 0.22108(18) 0.91635(11) 0.0306(5) Uani 1 1 d . U . . .
C00B C 0.54235(11) 0.19704(17) 0.82774(11) 0.0283(5) Uani 1 1 d . U . . .
C00C C 0.56188(12) 0.15697(18) 0.94576(12) 0.0342(6) Uani 1 1 d . U . . .
H00C H 0.568122 0.142294 0.985644 0.041 Uiso 1 1 calc R U . . .
C00D C 0.62772(12) 0.44445(17) 0.78734(12) 0.0278(5) Uani 1 1 d . U . . .
C00E C 0.55216(12) 0.31996(18) 0.69070(11) 0.0306(5) Uani 1 1 d . U . . .
H00A H 0.581255 0.271000 0.688803 0.037 Uiso 1 1 calc R U . . .
H00B H 0.569261 0.381172 0.685666 0.037 Uiso 1 1 calc R U . . .
C00F C 0.61591(12) 0.61677(18) 0.78277(12) 0.0300(5) Uani 1 1 d . U . . .
C00G C 0.49001(12) 0.30508(18) 0.64000(11) 0.0323(6) Uani 1 1 d . U . . .
H00D H 0.496155 0.307834 0.601746 0.039 Uiso 1 1 calc R U . . .
H00E H 0.474101 0.242324 0.643712 0.039 Uiso 1 1 calc R U . . .
C00H C 0.38061(12) 0.57882(17) 0.63449(12) 0.0299(5) Uani 1 1 d . U . . .
N3 N 0.34560(11) 0.30616(17) 0.68605(11) 0.0410(6) Uani 1 1 d . . . . .
C00J C 0.60505(11) 0.34803(17) 0.79794(12) 0.0297(5) Uani 1 1 d . U . . .
H00F H 0.637413 0.301492 0.801257 0.036 Uiso 1 1 calc R U . . .
H00G H 0.598648 0.349086 0.836098 0.036 Uiso 1 1 calc R U . . .
C00K C 0.58875(12) 0.13372(17) 0.85981(11) 0.0303(5) Uani 1 1 d . U . . .
H00K H 0.612829 0.104295 0.840604 0.036 Uiso 1 1 calc R U . . .
C00L C 0.33825(11) 0.65530(18) 0.61320(12) 0.0319(6) Uani 1 1 d . U . . .
C00M C 0.67476(12) 0.62089(19) 0.77839(12) 0.0332(6) Uani 1 1 d . U . . .
H00M H 0.691033 0.680673 0.775769 0.040 Uiso 1 1 calc R U . . .
C00N C 0.68543(12) 0.45447(19) 0.78248(12) 0.0315(6) Uani 1 1 d . U . . .
H00N H 0.708426 0.399938 0.782419 0.038 Uiso 1 1 calc R U . . .
C00O C 0.32804(12) 0.68989(19) 0.55529(12) 0.0371(6) Uani 1 1 d . U . . .
H00O H 0.299551 0.739385 0.541040 0.045 Uiso 1 1 calc R U . . .
C00P C 0.53158(12) 0.21690(17) 0.76285(11) 0.0282(5) Uani 1 1 d . U . . .
H00H H 0.557215 0.173648 0.749825 0.034 Uiso 1 1 calc R U . . .
H00I H 0.488159 0.203245 0.739060 0.034 Uiso 1 1 calc R U . . .
C00Q C 0.38071(13) 0.3461(2) 0.60105(12) 0.0396(6) Uani 1 1 d . U . . .
H00J H 0.382797 0.320384 0.563969 0.048 Uiso 1 1 calc R U . . .
H00L H 0.352564 0.400266 0.590844 0.048 Uiso 1 1 calc R U . . .
C00R C 0.71079(12) 0.5421(2) 0.77767(12) 0.0326(6) Uani 1 1 d . U . . .
C00S C 0.60014(12) 0.11319(19) 0.91982(12) 0.0337(6) Uani 1 1 d . U . . .
C00T C 0.35736(12) 0.6556(2) 0.51777(12) 0.0359(6) Uani 1 1 d . U . . .
C00U C 0.41170(12) 0.54472(19) 0.59724(12) 0.0307(5) Uani 1 1 d . U . . .
C00V C 0.39987(13) 0.58191(18) 0.54032(13) 0.0365(6) Uani 1 1 d . U . . .
H00V H 0.420820 0.557015 0.516622 0.044 Uiso 1 1 calc R U . . .
C00W C 0.46204(12) 0.47018(19) 0.62034(12) 0.0343(6) Uani 1 1 d . U . . .
H00P H 0.478320 0.456715 0.588745 0.041 Uiso 1 1 calc R U . . .
H00Q H 0.496007 0.497191 0.653964 0.041 Uiso 1 1 calc R U . . .
C00X C 0.30503(13) 0.70082(19) 0.65233(12) 0.0361(6) Uani 1 1 d . U . . .
C00Y C 0.48567(16) 0.3755(2) 0.95228(14) 0.0517(8) Uani 1 1 d . U . . .
H00R H 0.528248 0.388588 0.977342 0.078 Uiso 1 1 calc R U . . .
H00S H 0.457984 0.404985 0.969269 0.078 Uiso 1 1 calc R U . . .
H00T H 0.477605 0.400441 0.912610 0.078 Uiso 1 1 calc R U . . .
C00Z C 0.77586(13) 0.5483(2) 0.77328(14) 0.0422(7) Uani 1 1 d . U . . .
C010 C 0.35540(14) 0.2704(2) 0.63225(13) 0.0428(7) Uani 1 1 d . U . . .
H01A H 0.315985 0.246579 0.604019 0.051 Uiso 1 1 calc R U . . .
H01B H 0.384564 0.217487 0.643632 0.051 Uiso 1 1 calc R U . . .
C011 C 0.47473(13) 0.2670(2) 0.94846(12) 0.0406(7) Uani 1 1 d . U . . .
C012 C 0.57920(13) 0.70727(19) 0.78479(14) 0.0402(7) Uani 1 1 d . U . . .
C013 C 0.34603(14) 0.6991(2) 0.45565(13) 0.0452(7) Uani 1 1 d . U . . .
C014 C 0.79420(15) 0.6493(2) 0.76481(17) 0.0595(9) Uani 1 1 d . U . . .
H01C H 0.763571 0.675923 0.729215 0.089 Uiso 1 1 calc R U . . .
H01D H 0.834358 0.649047 0.760638 0.089 Uiso 1 1 calc R U . . .
H01E H 0.796315 0.686844 0.799201 0.089 Uiso 1 1 calc R U . . .
C015 C 0.26228(15) 0.6277(2) 0.66582(16) 0.0542(8) Uani 1 1 d . U . . .
H01F H 0.231211 0.606550 0.628700 0.081 Uiso 1 1 calc R U . . .
H01G H 0.242084 0.656381 0.690637 0.081 Uiso 1 1 calc R U . . .
H01H H 0.286746 0.574266 0.686572 0.081 Uiso 1 1 calc R U . . .
C016 C 0.56834(16) 0.7110(2) 0.84459(16) 0.0559(9) Uani 1 1 d . U . . .
H01I H 0.547821 0.653621 0.849424 0.084 Uiso 1 1 calc R U . . .
H01J H 0.542555 0.764820 0.844620 0.084 Uiso 1 1 calc R U . . .
H01K H 0.607817 0.716736 0.877226 0.084 Uiso 1 1 calc R U . . .
C017 C 0.28841(14) 0.3636(2) 0.66727(16) 0.0569(9) Uani 1 1 d . U . . .
H01L H 0.282419 0.389259 0.702225 0.085 Uiso 1 1 calc R U . . .
H01M H 0.253241 0.324511 0.645256 0.085 Uiso 1 1 calc R U . . .
H01N H 0.292097 0.414841 0.642008 0.085 Uiso 1 1 calc R U . . .
C018 C 0.65327(14) 0.0445(2) 0.95599(13) 0.0425(7) Uani 1 1 d D U . . .
C019 C 0.61435(14) 0.79858(19) 0.78062(16) 0.0522(8) Uani 1 1 d . U . . .
H01O H 0.653280 0.801486 0.814180 0.078 Uiso 1 1 calc R U . . .
H01P H 0.589297 0.853017 0.781353 0.078 Uiso 1 1 calc R U . . .
H01Q H 0.622424 0.798276 0.743708 0.078 Uiso 1 1 calc R U . . .
C01A C 0.41848(17) 0.5886(2) 0.85255(18) 0.0571(9) Uani 1 1 d . U . . .
H01R H 0.431041 0.635908 0.829447 0.068 Uiso 1 1 calc R U . . .
H01S H 0.453626 0.575249 0.889318 0.068 Uiso 1 1 calc R U . . .
C01B C 0.26365(15) 0.7857(2) 0.62177(16) 0.0566(9) Uani 1 1 d . U . . .
H01T H 0.289200 0.835268 0.615019 0.085 Uiso 1 1 calc R U . . .
H01U H 0.242507 0.809074 0.647261 0.085 Uiso 1 1 calc R U . . .
H01V H 0.233325 0.765746 0.583892 0.085 Uiso 1 1 calc R U . . .
C01C C 0.35251(15) 0.7376(2) 0.71107(15) 0.0598(9) Uani 1 1 d . U . . .
H01W H 0.378693 0.686086 0.732379 0.090 Uiso 1 1 calc R U . . .
H01X H 0.330992 0.764148 0.735388 0.090 Uiso 1 1 calc R U . . .
H01Y H 0.377848 0.785858 0.702560 0.090 Uiso 1 1 calc R U . . .
C01D C 0.77770(17) 0.4892(3) 0.72029(18) 0.0660(10) Uani 1 1 d . U . . .
H01Z H 0.767407 0.424318 0.725340 0.099 Uiso 1 1 calc R U . . .
H H 0.818907 0.491996 0.718585 0.099 Uiso 1 1 calc R U . . .
HA H 0.747944 0.514064 0.683531 0.099 Uiso 1 1 calc R U . . .
C01E C 0.51663(14) 0.7091(2) 0.73190(16) 0.0574(9) Uani 1 1 d . U . . .
H01 H 0.523994 0.705238 0.694703 0.086 Uiso 1 1 calc R U . . .
HB H 0.495006 0.767256 0.732871 0.086 Uiso 1 1 calc R U . . .
HC H 0.491598 0.655912 0.734941 0.086 Uiso 1 1 calc R U . . .
C01F C 0.49025(16) 0.2293(3) 1.01270(14) 0.0593(9) Uani 1 1 d . U . . .
H1 H 0.483954 0.161688 1.011483 0.089 Uiso 1 1 calc R U . . .
HD H 0.463414 0.259242 1.030524 0.089 Uiso 1 1 calc R U . . .
HE H 0.533104 0.243478 1.036323 0.089 Uiso 1 1 calc R U . . .
C01G C 0.34044(16) 0.4728(3) 0.82466(19) 0.0663(10) Uani 1 1 d . U . . .
H2 H 0.306899 0.470379 0.785586 0.080 Uiso 1 1 calc R U . . .
HF H 0.345813 0.409529 0.842186 0.080 Uiso 1 1 calc R U . . .
C01H C 0.33766(16) 0.2252(2) 0.72161(16) 0.0620(10) Uani 1 1 d . U . . .
H3 H 0.375203 0.187632 0.734899 0.093 Uiso 1 1 calc R U . . .
HG H 0.303230 0.186681 0.697205 0.093 Uiso 1 1 calc R U . . .
HH H 0.329359 0.248193 0.756003 0.093 Uiso 1 1 calc R U . . .
C01I C 0.40588(14) 0.2448(3) 0.91460(15) 0.0560(9) Uani 1 1 d . U . . .
H4 H 0.393718 0.267832 0.873980 0.084 Uiso 1 1 calc R U . . .
HI H 0.381022 0.275385 0.934350 0.084 Uiso 1 1 calc R U . . .
HJ H 0.399480 0.177233 0.914120 0.084 Uiso 1 1 calc R U . . .
C01J C 0.36226(19) 0.6228(3) 0.8667(2) 0.0797(11) Uani 1 1 d . U . . .
H5 H 0.375239 0.649796 0.906889 0.096 Uiso 1 1 calc R U . . .
HK H 0.338797 0.670328 0.837779 0.096 Uiso 1 1 calc R U . . .
C01K C 0.82461(15) 0.5098(3) 0.83139(18) 0.0760(11) Uani 1 1 d . U . . .
H6 H 0.824211 0.547462 0.864933 0.114 Uiso 1 1 calc R U . . .
HL H 0.865348 0.512815 0.828597 0.114 Uiso 1 1 calc R U . . .
HM H 0.814870 0.444879 0.837129 0.114 Uiso 1 1 calc R U . . .
C01L C 0.2824(2) 0.7401(4) 0.42799(19) 0.1124(17) Uani 1 1 d . U . . .
H7 H 0.251802 0.692789 0.427089 0.169 Uiso 1 1 calc R U . . .
HN H 0.275818 0.760425 0.387629 0.169 Uiso 1 1 calc R U . . .
HO H 0.278248 0.793699 0.451354 0.169 Uiso 1 1 calc R U . . .
C01M C 0.3253(2) 0.5375(4) 0.8623(3) 0.1024(14) Uani 1 1 d . U . . .
H8 H 0.334506 0.509846 0.901966 0.123 Uiso 1 1 calc R U . . .
HP H 0.281041 0.552728 0.845622 0.123 Uiso 1 1 calc R U . . .
C01N C 0.3510(3) 0.6265(4) 0.41166(18) 0.1122(16) Uani 1 1 d . U . . .
H9 H 0.391807 0.597941 0.426710 0.168 Uiso 1 1 calc R U . . .
HQ H 0.344603 0.656616 0.373671 0.168 Uiso 1 1 calc R U . . .
HR H 0.319785 0.578222 0.406345 0.168 Uiso 1 1 calc R U . . .
C01P C 0.6579(3) 0.0296(5) 1.0212(3) 0.0708(18) Uani 0.611(5) 1 d . U P A 1
H10 H 0.666835 0.089326 1.042278 0.106 Uiso 0.611(5) 1 calc R U P A 1
HS H 0.690774 -0.014835 1.040711 0.106 Uiso 0.611(5) 1 calc R U P A 1
HT H 0.618890 0.005136 1.021608 0.106 Uiso 0.611(5) 1 calc R U P A 1
C01S C 0.3949(2) 0.7710(4) 0.45968(19) 0.1105(17) Uani 1 1 d . U . . .
H11 H 0.392310 0.822296 0.485362 0.166 Uiso 1 1 calc R U . . .
HU H 0.388557 0.795321 0.420186 0.166 Uiso 1 1 calc R U . . .
HV H 0.435475 0.741912 0.476109 0.166 Uiso 1 1 calc R U . . .
C5 C 0.7157(3) 0.0822(4) 0.9548(3) 0.0687(18) Uani 0.611(5) 1 d . U P A 1
H5A H 0.715477 0.079257 0.914374 0.103 Uiso 0.611(5) 1 calc R U P A 1
H5B H 0.749420 0.044008 0.980745 0.103 Uiso 0.611(5) 1 calc R U P A 1
H5C H 0.721374 0.147044 0.968515 0.103 Uiso 0.611(5) 1 calc R U P A 1
C6 C 0.6408(3) -0.0550(4) 0.9255(3) 0.0706(19) Uani 0.611(5) 1 d . U P A 1
H6A H 0.640379 -0.049758 0.885065 0.106 Uiso 0.611(5) 1 calc R U P A 1
H6B H 0.601115 -0.078447 0.924495 0.106 Uiso 0.611(5) 1 calc R U P A 1
H6C H 0.673297 -0.098187 0.947976 0.106 Uiso 0.611(5) 1 calc R U P A 1
C01Q C 0.6255(4) -0.0392(7) 0.9773(5) 0.070(3) Uani 0.389(5) 1 d D U P A 2
H12 H 0.600667 -0.016638 0.999554 0.105 Uiso 0.389(5) 1 calc R U P A 2
HW H 0.658534 -0.078984 1.002723 0.105 Uiso 0.389(5) 1 calc R U P A 2
HX H 0.599610 -0.075231 0.943092 0.105 Uiso 0.389(5) 1 calc R U P A 2
C5A C 0.6942(4) 0.0965(7) 1.0134(4) 0.059(2) Uani 0.389(5) 1 d . U P A 2
H5AA H 0.717743 0.145538 1.003094 0.088 Uiso 0.389(5) 1 calc R U P A 2
H5AB H 0.722362 0.052013 1.040423 0.088 Uiso 0.389(5) 1 calc R U P A 2
H5AC H 0.667978 0.124522 1.032655 0.088 Uiso 0.389(5) 1 calc R U P A 2
C6A C 0.6932(4) 0.0109(7) 0.9226(4) 0.062(2) Uani 0.389(5) 1 d D U P A 2
H6AA H 0.667860 -0.022644 0.887033 0.094 Uiso 0.389(5) 1 calc R U P A 2
H6AB H 0.725001 -0.030869 0.947895 0.094 Uiso 0.389(5) 1 calc R U P A 2
H6AC H 0.712507 0.064633 0.911358 0.094 Uiso 0.389(5) 1 calc R U P A 2


_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
Nd1 O2 2.2320(16) . ?
Nd1 O1 2.2718(16) . ?
Nd1 O3 2.2875(17) . ?
Nd1 N2 2.656(2) . ?
Nd1 N1 2.6591(19) . ?
Nd1 O4 2.5767(18) . ?
Nd1 N3 2.828(2) . ?
O2 C009 1.331(3) . ?
O1 C008 1.336(3) . ?
O3 C00H 1.333(3) . ?
N2 C00G 1.475(3) . ?
N2 C00Q 1.475(3) . ?
N2 C00W 1.501(3) . ?
N1 C00E 1.464(3) . ?
N1 C00J 1.493(3) . ?
N1 C00P 1.498(3) . ?
O4 C01A 1.439(4) . ?
O4 C01G 1.433(4) . ?
C008 C00A 1.429(3) . ?
C008 C00B 1.403(3) . ?
C009 C00D 1.412(3) . ?
C009 C00F 1.426(4) . ?
C00A C00C 1.383(4) . ?
C00A C011 1.536(4) . ?
C00B C00K 1.385(3) . ?
C00B C00P 1.499(3) . ?
C00C H00C 0.9300 . ?
C00C C00S 1.384(4) . ?
C00D C00J 1.504(3) . ?
C00D C00N 1.375(3) . ?
C00E H00A 0.9700 . ?
C00E H00B 0.9700 . ?
C00E C00G 1.513(4) . ?
C00F C00M 1.390(3) . ?
C00F C012 1.534(4) . ?
C00G H00D 0.9700 . ?
C00G H00E 0.9700 . ?
C00H C00L 1.414(3) . ?
C00H C00U 1.406(4) . ?
N3 C010 1.465(4) . ?
N3 C017 1.465(4) . ?
N3 C01H 1.467(4) . ?
C00J H00F 0.9700 . ?
C00J H00G 0.9700 . ?
C00K H00K 0.9300 . ?
C00K C00S 1.386(4) . ?
C00L C00O 1.398(4) . ?
C00L C00X 1.537(4) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.384(4) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.384(4) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.382(4) . ?
C00P H00H 0.9700 . ?
C00P H00I 0.9700 . ?
C00Q H00J 0.9700 . ?
C00Q H00L 0.9700 . ?
C00Q C010 1.526(4) . ?
C00R C00Z 1.534(4) . ?
C00S C018 1.549(4) . ?
C00T C00V 1.390(4) . ?
C00T C013 1.532(4) . ?
C00U C00V 1.384(4) . ?
C00U C00W 1.507(3) . ?
C00V H00V 0.9300 . ?
C00W H00P 0.9700 . ?
C00W H00Q 0.9700 . ?
C00X C015 1.531(4) . ?
C00X C01B 1.533(4) . ?
C00X C01C 1.519(4) . ?
C00Y H00R 0.9600 . ?
C00Y H00S 0.9600 . ?
C00Y H00T 0.9600 . ?
C00Y C011 1.542(4) . ?
C00Z C014 1.512(4) . ?
C00Z C01D 1.522(4) . ?
C00Z C01K 1.530(5) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C011 C01F 1.533(4) . ?
C011 C01I 1.523(4) . ?
C012 C016 1.530(4) . ?
C012 C019 1.536(4) . ?
C012 C01E 1.529(4) . ?
C013 C01L 1.484(5) . ?
C013 C01N 1.495(5) . ?
C013 C01S 1.485(5) . ?
C014 H01C 0.9600 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C015 H01G 0.9600 . ?
C015 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C016 H01J 0.9600 . ?
C016 H01K 0.9600 . ?
C017 H01L 0.9600 . ?
C017 H01M 0.9600 . ?
C017 H01N 0.9600 . ?
C018 C01P 1.531(6) . ?
C018 C5 1.536(7) . ?
C018 C6 1.553(6) . ?
C018 C01Q 1.508(8) . ?
C018 C5A 1.535(9) . ?
C018 C6A 1.487(8) . ?
C019 H01O 0.9600 . ?
C019 H01P 0.9600 . ?
C019 H01Q 0.9600 . ?
C01A H01R 0.9700 . ?
C01A H01S 0.9700 . ?
C01A C01J 1.522(5) . ?
C01B H01T 0.9600 . ?
C01B H01U 0.9600 . ?
C01B H01V 0.9600 . ?
C01C H01W 0.9600 . ?
C01C H01X 0.9600 . ?
C01C H01Y 0.9600 . ?
C01D H01Z 0.9600 . ?
C01D H 0.9600 . ?
C01D HA 0.9600 . ?
C01E H01 0.9600 . ?
C01E HB 0.9600 . ?
C01E HC 0.9600 . ?
C01F H1 0.9600 . ?
C01F HD 0.9600 . ?
C01F HE 0.9600 . ?
C01G H2 0.9700 . ?
C01G HF 0.9700 . ?
C01G C01M 1.405(5) . ?
C01H H3 0.9600 . ?
C01H HG 0.9600 . ?
C01H HH 0.9600 . ?
C01I H4 0.9600 . ?
C01I HI 0.9600 . ?
C01I HJ 0.9600 . ?
C01J H5 0.9700 . ?
C01J HK 0.9700 . ?
C01J C01M 1.450(6) . ?
C01K H6 0.9600 . ?
C01K HL 0.9600 . ?
C01K HM 0.9600 . ?
C01L H7 0.9600 . ?
C01L HN 0.9600 . ?
C01L HO 0.9600 . ?
C01M H8 0.9700 . ?
C01M HP 0.9700 . ?
C01N H9 0.9600 . ?
C01N HQ 0.9600 . ?
C01N HR 0.9600 . ?
C01P H10 0.9600 . ?
C01P HS 0.9600 . ?
C01P HT 0.9600 . ?
C01S H11 0.9600 . ?
C01S HU 0.9600 . ?
C01S HV 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C01Q H12 0.9600 . ?
C01Q HW 0.9600 . ?
C01Q HX 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?

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
O2 Nd1 O1 103.78(6) . . ?
O2 Nd1 O3 93.14(6) . . ?
O2 Nd1 N2 105.05(6) . . ?
O2 Nd1 N1 73.71(6) . . ?
O2 Nd1 O4 91.14(6) . . ?
O2 Nd1 N3 171.05(7) . . ?
O1 Nd1 O3 152.72(6) . . ?
O1 Nd1 N2 121.62(6) . . ?
O1 Nd1 N1 74.36(6) . . ?
O1 Nd1 O4 79.80(6) . . ?
O1 Nd1 N3 82.65(6) . . ?
O3 Nd1 N2 72.67(6) . . ?
O3 Nd1 N1 131.74(6) . . ?
O3 Nd1 O4 78.60(6) . . ?
O3 Nd1 N3 83.29(7) . . ?
N2 Nd1 N1 66.87(6) . . ?
N2 Nd1 N3 66.06(7) . . ?
N1 Nd1 N3 102.57(7) . . ?
O4 Nd1 N2 147.52(6) . . ?
O4 Nd1 N1 145.58(6) . . ?
O4 Nd1 N3 96.17(7) . . ?
C009 O2 Nd1 140.78(15) . . ?
C008 O1 Nd1 141.13(15) . . ?
C00H O3 Nd1 144.05(15) . . ?
C00G N2 Nd1 112.85(14) . . ?
C00G N2 C00Q 109.3(2) . . ?
C00G N2 C00W 107.94(19) . . ?
C00Q N2 Nd1 112.89(15) . . ?
C00Q N2 C00W 112.2(2) . . ?
C00W N2 Nd1 101.41(14) . . ?
C00E N1 Nd1 111.37(14) . . ?
C00E N1 C00J 110.52(19) . . ?
C00E N1 C00P 109.43(19) . . ?
C00J N1 Nd1 110.97(14) . . ?
C00J N1 C00P 108.78(18) . . ?
C00P N1 Nd1 105.61(13) . . ?
C01A O4 Nd1 126.23(17) . . ?
C01G O4 Nd1 125.30(18) . . ?
C01G O4 C01A 108.4(2) . . ?
O1 C008 C00A 123.4(2) . . ?
O1 C008 C00B 118.6(2) . . ?
C00B C008 C00A 118.0(2) . . ?
O2 C009 C00D 119.1(2) . . ?
O2 C009 C00F 122.9(2) . . ?
C00D C009 C00F 118.1(2) . . ?
C008 C00A C011 120.9(2) . . ?
C00C C00A C008 117.9(2) . . ?
C00C C00A C011 121.2(2) . . ?
C008 C00B C00P 119.1(2) . . ?
C00K C00B C008 121.2(2) . . ?
C00K C00B C00P 119.7(2) . . ?
C00A C00C H00C 117.8 . . ?
C00A C00C C00S 124.4(2) . . ?
C00S C00C H00C 117.8 . . ?
C009 C00D C00J 118.9(2) . . ?
C00N C00D C009 120.5(2) . . ?
C00N C00D C00J 120.4(2) . . ?
N1 C00E H00A 109.3 . . ?
N1 C00E H00B 109.3 . . ?
N1 C00E C00G 111.8(2) . . ?
H00A C00E H00B 107.9 . . ?
C00G C00E H00A 109.3 . . ?
C00G C00E H00B 109.3 . . ?
C009 C00F C012 120.4(2) . . ?
C00M C00F C009 117.9(2) . . ?
C00M C00F C012 121.7(2) . . ?
N2 C00G C00E 111.9(2) . . ?
N2 C00G H00D 109.2 . . ?
N2 C00G H00E 109.2 . . ?
C00E C00G H00D 109.2 . . ?
C00E C00G H00E 109.2 . . ?
H00D C00G H00E 107.9 . . ?
O3 C00H C00L 123.3(2) . . ?
O3 C00H C00U 118.5(2) . . ?
C00U C00H C00L 118.1(2) . . ?
C010 N3 Nd1 108.10(16) . . ?
C010 N3 C01H 109.1(2) . . ?
C017 N3 Nd1 109.63(18) . . ?
C017 N3 C010 108.9(2) . . ?
C017 N3 C01H 108.7(2) . . ?
C01H N3 Nd1 112.38(18) . . ?
N1 C00J C00D 114.2(2) . . ?
N1 C00J H00F 108.7 . . ?
N1 C00J H00G 108.7 . . ?
C00D C00J H00F 108.7 . . ?
C00D C00J H00G 108.7 . . ?
H00F C00J H00G 107.6 . . ?
C00B C00K H00K 119.2 . . ?
C00B C00K C00S 121.6(2) . . ?
C00S C00K H00K 119.2 . . ?
C00H C00L C00X 121.7(2) . . ?
C00O C00L C00H 117.8(2) . . ?
C00O C00L C00X 120.5(2) . . ?
C00F C00M H00M 117.8 . . ?
C00R C00M C00F 124.5(3) . . ?
C00R C00M H00M 117.8 . . ?
C00D C00N H00N 118.6 . . ?
C00D C00N C00R 122.9(2) . . ?
C00R C00N H00N 118.6 . . ?
C00L C00O H00O 117.7 . . ?
C00T C00O C00L 124.5(3) . . ?
C00T C00O H00O 117.7 . . ?
N1 C00P C00B 114.89(19) . . ?
N1 C00P H00H 108.5 . . ?
N1 C00P H00I 108.5 . . ?
C00B C00P H00H 108.5 . . ?
C00B C00P H00I 108.5 . . ?
H00H C00P H00I 107.5 . . ?
N2 C00Q H00J 109.5 . . ?
N2 C00Q H00L 109.5 . . ?
N2 C00Q C010 110.7(2) . . ?
H00J C00Q H00L 108.1 . . ?
C010 C00Q H00J 109.5 . . ?
C010 C00Q H00L 109.5 . . ?
C00M C00R C00N 116.1(2) . . ?
C00M C00R C00Z 123.6(3) . . ?
C00N C00R C00Z 120.2(2) . . ?
C00C C00S C00K 116.9(2) . . ?
C00C C00S C018 121.8(2) . . ?
C00K C00S C018 121.4(2) . . ?
C00O C00T C00V 116.5(2) . . ?
C00O C00T C013 122.1(3) . . ?
C00V C00T C013 121.4(3) . . ?
C00H C00U C00W 120.1(2) . . ?
C00V C00U C00H 121.5(2) . . ?
C00V C00U C00W 118.3(2) . . ?
C00T C00V H00V 119.3 . . ?
C00U C00V C00T 121.5(3) . . ?
C00U C00V H00V 119.3 . . ?
N2 C00W C00U 116.9(2) . . ?
N2 C00W H00P 108.1 . . ?
N2 C00W H00Q 108.1 . . ?
C00U C00W H00P 108.1 . . ?
C00U C00W H00Q 108.1 . . ?
H00P C00W H00Q 107.3 . . ?
C015 C00X C00L 109.9(2) . . ?
C015 C00X C01B 106.7(2) . . ?
C01B C00X C00L 113.1(2) . . ?
C01C C00X C00L 110.6(2) . . ?
C01C C00X C015 109.6(3) . . ?
C01C C00X C01B 106.7(3) . . ?
H00R C00Y H00S 109.5 . . ?
H00R C00Y H00T 109.5 . . ?
H00S C00Y H00T 109.5 . . ?
C011 C00Y H00R 109.5 . . ?
C011 C00Y H00S 109.5 . . ?
C011 C00Y H00T 109.5 . . ?
C014 C00Z C00R 112.7(2) . . ?
C014 C00Z C01D 108.0(3) . . ?
C014 C00Z C01K 107.7(3) . . ?
C01D C00Z C00R 110.0(2) . . ?
C01D C00Z C01K 109.0(3) . . ?
C01K C00Z C00R 109.2(3) . . ?
N3 C010 C00Q 112.9(2) . . ?
N3 C010 H01A 109.0 . . ?
N3 C010 H01B 109.0 . . ?
C00Q C010 H01A 109.0 . . ?
C00Q C010 H01B 109.0 . . ?
H01A C010 H01B 107.8 . . ?
C00A C011 C00Y 109.3(2) . . ?
C01F C011 C00A 112.7(2) . . ?
C01F C011 C00Y 107.9(3) . . ?
C01I C011 C00A 110.1(2) . . ?
C01I C011 C00Y 110.4(3) . . ?
C01I C011 C01F 106.3(2) . . ?
C00F C012 C019 112.6(2) . . ?
C016 C012 C00F 109.4(2) . . ?
C016 C012 C019 107.2(3) . . ?
C01E C012 C00F 110.5(2) . . ?
C01E C012 C016 110.2(3) . . ?
C01E C012 C019 106.9(2) . . ?
C01L C013 C00T 112.4(3) . . ?
C01L C013 C01N 105.4(4) . . ?
C01L C013 C01S 111.3(4) . . ?
C01N C013 C00T 111.9(3) . . ?
C01S C013 C00T 110.3(3) . . ?
C01S C013 C01N 105.3(4) . . ?
C00Z C014 H01C 109.5 . . ?
C00Z C014 H01D 109.5 . . ?
C00Z C014 H01E 109.5 . . ?
H01C C014 H01D 109.5 . . ?
H01C C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
C00X C015 H01F 109.5 . . ?
C00X C015 H01G 109.5 . . ?
C00X C015 H01H 109.5 . . ?
H01F C015 H01G 109.5 . . ?
H01F C015 H01H 109.5 . . ?
H01G C015 H01H 109.5 . . ?
C012 C016 H01I 109.5 . . ?
C012 C016 H01J 109.5 . . ?
C012 C016 H01K 109.5 . . ?
H01I C016 H01J 109.5 . . ?
H01I C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
N3 C017 H01L 109.5 . . ?
N3 C017 H01M 109.5 . . ?
N3 C017 H01N 109.5 . . ?
H01L C017 H01M 109.5 . . ?
H01L C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C00S C018 C6 109.0(3) . . ?
C01P C018 C00S 113.7(3) . . ?
C01P C018 C5 109.9(4) . . ?
C01P C018 C6 106.6(4) . . ?
C5 C018 C00S 109.0(3) . . ?
C5 C018 C6 108.5(4) . . ?
C01Q C018 C00S 109.3(4) . . ?
C01Q C018 C5A 105.6(6) . . ?
C5A C018 C00S 107.7(4) . . ?
C6A C018 C00S 114.4(4) . . ?
C6A C018 C01Q 110.3(6) . . ?
C6A C018 C5A 109.3(6) . . ?
C012 C019 H01O 109.5 . . ?
C012 C019 H01P 109.5 . . ?
C012 C019 H01Q 109.5 . . ?
H01O C019 H01P 109.5 . . ?
H01O C019 H01Q 109.5 . . ?
H01P C019 H01Q 109.5 . . ?
O4 C01A H01R 110.8 . . ?
O4 C01A H01S 110.8 . . ?
O4 C01A C01J 104.7(3) . . ?
H01R C01A H01S 108.9 . . ?
C01J C01A H01R 110.8 . . ?
C01J C01A H01S 110.8 . . ?
C00X C01B H01T 109.5 . . ?
C00X C01B H01U 109.5 . . ?
C00X C01B H01V 109.5 . . ?
H01T C01B H01U 109.5 . . ?
H01T C01B H01V 109.5 . . ?
H01U C01B H01V 109.5 . . ?
C00X C01C H01W 109.5 . . ?
C00X C01C H01X 109.5 . . ?
C00X C01C H01Y 109.5 . . ?
H01W C01C H01X 109.5 . . ?
H01W C01C H01Y 109.5 . . ?
H01X C01C H01Y 109.5 . . ?
C00Z C01D H01Z 109.5 . . ?
C00Z C01D H 109.5 . . ?
C00Z C01D HA 109.5 . . ?
H01Z C01D H 109.5 . . ?
H01Z C01D HA 109.5 . . ?
H C01D HA 109.5 . . ?
C012 C01E H01 109.5 . . ?
C012 C01E HB 109.5 . . ?
C012 C01E HC 109.5 . . ?
H01 C01E HB 109.5 . . ?
H01 C01E HC 109.5 . . ?
HB C01E HC 109.5 . . ?
C011 C01F H1 109.5 . . ?
C011 C01F HD 109.5 . . ?
C011 C01F HE 109.5 . . ?
H1 C01F HD 109.5 . . ?
H1 C01F HE 109.5 . . ?
HD C01F HE 109.5 . . ?
O4 C01G H2 109.9 . . ?
O4 C01G HF 109.9 . . ?
H2 C01G HF 108.3 . . ?
C01M C01G O4 108.8(3) . . ?
C01M C01G H2 109.9 . . ?
C01M C01G HF 109.9 . . ?
N3 C01H H3 109.5 . . ?
N3 C01H HG 109.5 . . ?
N3 C01H HH 109.5 . . ?
H3 C01H HG 109.5 . . ?
H3 C01H HH 109.5 . . ?
HG C01H HH 109.5 . . ?
C011 C01I H4 109.5 . . ?
C011 C01I HI 109.5 . . ?
C011 C01I HJ 109.5 . . ?
H4 C01I HI 109.5 . . ?
H4 C01I HJ 109.5 . . ?
HI C01I HJ 109.5 . . ?
C01A C01J H5 111.0 . . ?
C01A C01J HK 111.0 . . ?
H5 C01J HK 109.0 . . ?
C01M C01J C01A 104.0(3) . . ?
C01M C01J H5 111.0 . . ?
C01M C01J HK 111.0 . . ?
C00Z C01K H6 109.5 . . ?
C00Z C01K HL 109.5 . . ?
C00Z C01K HM 109.5 . . ?
H6 C01K HL 109.5 . . ?
H6 C01K HM 109.5 . . ?
HL C01K HM 109.5 . . ?
C013 C01L H7 109.5 . . ?
C013 C01L HN 109.5 . . ?
C013 C01L HO 109.5 . . ?
H7 C01L HN 109.5 . . ?
H7 C01L HO 109.5 . . ?
HN C01L HO 109.5 . . ?
C01G C01M C01J 108.0(3) . . ?
C01G C01M H8 110.1 . . ?
C01G C01M HP 110.1 . . ?
C01J C01M H8 110.1 . . ?
C01J C01M HP 110.1 . . ?
H8 C01M HP 108.4 . . ?
C013 C01N H9 109.5 . . ?
C013 C01N HQ 109.5 . . ?
C013 C01N HR 109.5 . . ?
H9 C01N HQ 109.5 . . ?
H9 C01N HR 109.5 . . ?
HQ C01N HR 109.5 . . ?
C018 C01P H10 109.5 . . ?
C018 C01P HS 109.5 . . ?
C018 C01P HT 109.5 . . ?
H10 C01P HS 109.5 . . ?
H10 C01P HT 109.5 . . ?
HS C01P HT 109.5 . . ?
C013 C01S H11 109.5 . . ?
C013 C01S HU 109.5 . . ?
C013 C01S HV 109.5 . . ?
H11 C01S HU 109.5 . . ?
H11 C01S HV 109.5 . . ?
HU C01S HV 109.5 . . ?
C018 C5 H5A 109.5 . . ?
C018 C5 H5B 109.5 . . ?
C018 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C018 C6 H6A 109.5 . . ?
C018 C6 H6B 109.5 . . ?
C018 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C018 C01Q H12 109.5 . . ?
C018 C01Q HW 109.5 . . ?
C018 C01Q HX 109.5 . . ?
H12 C01Q HW 109.5 . . ?
H12 C01Q HX 109.5 . . ?
HW C01Q HX 109.5 . . ?
C018 C5A H5AA 109.5 . . ?
C018 C5A H5AB 109.5 . . ?
C018 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C018 C6A H6AA 109.5 . . ?
C018 C6A H6AB 109.5 . . ?
C018 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?

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
Nd1 O2 C009 C00D -42.9(4) . . . . ?
Nd1 O2 C009 C00F 137.3(2) . . . . ?
Nd1 O1 C008 C00A 143.3(2) . . . . ?
Nd1 O1 C008 C00B -35.8(4) . . . . ?
Nd1 O3 C00H C00L 179.80(19) . . . . ?
Nd1 O3 C00H C00U -0.5(4) . . . . ?
Nd1 N2 C00G C00E -39.2(2) . . . . ?
Nd1 N2 C00Q C010 -49.0(2) . . . . ?
Nd1 N2 C00W C00U -81.5(2) . . . . ?
Nd1 N1 C00E C00G -46.4(2) . . . . ?
Nd1 N1 C00J C00D -69.2(2) . . . . ?
Nd1 N1 C00P C00B -77.2(2) . . . . ?
Nd1 O4 C01A C01J 162.7(2) . . . . ?
Nd1 O4 C01G C01M -177.3(3) . . . . ?
Nd1 N3 C010 C00Q -42.6(3) . . . . ?
O2 C009 C00D C00J -6.5(4) . . . . ?
O2 C009 C00D C00N 177.6(2) . . . . ?
O2 C009 C00F C00M -178.1(2) . . . . ?
O2 C009 C00F C012 2.9(4) . . . . ?
O1 C008 C00A C00C -177.1(2) . . . . ?
O1 C008 C00A C011 2.8(4) . . . . ?
O1 C008 C00B C00K 176.8(2) . . . . ?
O1 C008 C00B C00P -2.9(3) . . . . ?
O3 C00H C00L C00O -177.8(2) . . . . ?
O3 C00H C00L C00X 3.2(4) . . . . ?
O3 C00H C00U C00V 177.9(2) . . . . ?
O3 C00H C00U C00W -5.9(4) . . . . ?
N2 C00Q C010 N3 64.2(3) . . . . ?
N1 C00E C00G N2 58.8(3) . . . . ?
O4 C01A C01J C01M 23.6(4) . . . . ?
O4 C01G C01M C01J 15.3(6) . . . . ?
C008 C00A C00C C00S 0.2(4) . . . . ?
C008 C00A C011 C00Y -63.2(3) . . . . ?
C008 C00A C011 C01F 176.8(3) . . . . ?
C008 C00A C011 C01I 58.3(3) . . . . ?
C008 C00B C00K C00S 0.4(4) . . . . ?
C008 C00B C00P N1 65.3(3) . . . . ?
C009 C00D C00J N1 64.0(3) . . . . ?
C009 C00D C00N C00R 1.3(4) . . . . ?
C009 C00F C00M C00R -0.4(4) . . . . ?
C009 C00F C012 C016 60.7(3) . . . . ?
C009 C00F C012 C019 179.7(2) . . . . ?
C009 C00F C012 C01E -60.9(3) . . . . ?
C00A C008 C00B C00K -2.3(4) . . . . ?
C00A C008 C00B C00P 178.0(2) . . . . ?
C00A C00C C00S C00K -2.0(4) . . . . ?
C00A C00C C00S C018 178.0(3) . . . . ?
C00B C008 C00A C00C 2.0(4) . . . . ?
C00B C008 C00A C011 -178.2(2) . . . . ?
C00B C00K C00S C00C 1.7(4) . . . . ?
C00B C00K C00S C018 -178.3(2) . . . . ?
C00C C00A C011 C00Y 116.7(3) . . . . ?
C00C C00A C011 C01F -3.3(4) . . . . ?
C00C C00A C011 C01I -121.8(3) . . . . ?
C00C C00S C018 C01P 0.9(5) . . . . ?
C00C C00S C018 C5 -122.1(4) . . . . ?
C00C C00S C018 C6 119.6(4) . . . . ?
C00C C00S C018 C01Q 61.1(6) . . . . ?
C00C C00S C018 C5A -53.1(6) . . . . ?
C00C C00S C018 C6A -174.8(5) . . . . ?
C00D C009 C00F C00M 2.1(4) . . . . ?
C00D C009 C00F C012 -176.9(2) . . . . ?
C00D C00N C00R C00M 0.4(4) . . . . ?
C00D C00N C00R C00Z 179.1(3) . . . . ?
C00E N1 C00J C00D 54.8(3) . . . . ?
C00E N1 C00P C00B 162.8(2) . . . . ?
C00F C009 C00D C00J 173.4(2) . . . . ?
C00F C009 C00D C00N -2.5(4) . . . . ?
C00F C00M C00R C00N -0.8(4) . . . . ?
C00F C00M C00R C00Z -179.5(3) . . . . ?
C00G N2 C00Q C010 77.5(3) . . . . ?
C00G N2 C00W C00U 159.7(2) . . . . ?
C00H C00L C00O C00T -1.2(4) . . . . ?
C00H C00L C00X C015 -63.6(3) . . . . ?
C00H C00L C00X C01B 177.2(3) . . . . ?
C00H C00L C00X C01C 57.6(3) . . . . ?
C00H C00U C00V C00T 1.0(4) . . . . ?
C00H C00U C00W N2 58.9(3) . . . . ?
C00J N1 C00E C00G -170.2(2) . . . . ?
C00J N1 C00P C00B 42.0(3) . . . . ?
C00J C00D C00N C00R -174.6(2) . . . . ?
C00K C00B C00P N1 -114.4(2) . . . . ?
C00K C00S C018 C01P -179.1(4) . . . . ?
C00K C00S C018 C5 57.9(5) . . . . ?
C00K C00S C018 C6 -60.4(5) . . . . ?
C00K C00S C018 C01Q -119.0(5) . . . . ?
C00K C00S C018 C5A 126.8(5) . . . . ?
C00K C00S C018 C6A 5.2(6) . . . . ?
C00L C00H C00U C00V -2.4(4) . . . . ?
C00L C00H C00U C00W 173.8(2) . . . . ?
C00L C00O C00T C00V -0.2(4) . . . . ?
C00L C00O C00T C013 -177.6(3) . . . . ?
C00M C00F C012 C016 -118.3(3) . . . . ?
C00M C00F C012 C019 0.8(4) . . . . ?
C00M C00F C012 C01E 120.2(3) . . . . ?
C00M C00R C00Z C014 -4.6(4) . . . . ?
C00M C00R C00Z C01D -125.2(3) . . . . ?
C00M C00R C00Z C01K 115.1(3) . . . . ?
C00N C00D C00J N1 -120.0(3) . . . . ?
C00N C00R C00Z C014 176.8(3) . . . . ?
C00N C00R C00Z C01D 56.2(4) . . . . ?
C00N C00R C00Z C01K -63.5(4) . . . . ?
C00O C00L C00X C015 117.5(3) . . . . ?
C00O C00L C00X C01B -1.7(4) . . . . ?
C00O C00L C00X C01C -121.3(3) . . . . ?
C00O C00T C00V C00U 0.4(4) . . . . ?
C00O C00T C013 C01L -29.9(5) . . . . ?
C00O C00T C013 C01N -148.2(3) . . . . ?
C00O C00T C013 C01S 94.9(4) . . . . ?
C00P N1 C00E C00G 70.0(2) . . . . ?
C00P N1 C00J C00D 175.0(2) . . . . ?
C00P C00B C00K C00S -179.8(2) . . . . ?
C00Q N2 C00G C00E -165.7(2) . . . . ?
C00Q N2 C00W C00U 39.2(3) . . . . ?
C00U C00H C00L C00O 2.5(4) . . . . ?
C00U C00H C00L C00X -176.5(2) . . . . ?
C00V C00T C013 C01L 152.8(4) . . . . ?
C00V C00T C013 C01N 34.5(4) . . . . ?
C00V C00T C013 C01S -82.4(4) . . . . ?
C00V C00U C00W N2 -124.8(3) . . . . ?
C00W N2 C00G C00E 72.1(2) . . . . ?
C00W N2 C00Q C010 -162.8(2) . . . . ?
C00W C00U C00V C00T -175.3(3) . . . . ?
C00X C00L C00O C00T 177.7(3) . . . . ?
C011 C00A C00C C00S -179.7(3) . . . . ?
C012 C00F C00M C00R 178.6(3) . . . . ?
C013 C00T C00V C00U 177.8(3) . . . . ?
C017 N3 C010 C00Q 76.4(3) . . . . ?
C01A O4 C01G C01M 0.4(5) . . . . ?
C01A C01J C01M C01G -24.0(5) . . . . ?
C01G O4 C01A C01J -15.0(4) . . . . ?
C01H N3 C010 C00Q -165.1(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.511 -0.470 1324.4 174.0 '4 THF'
2 0.500 -0.361 0.803 1324.4 174.0 '4 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_b210420d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2155053'
loop_
_audit_author_name
_audit_author_address
qingyutingq
;Soochow University
China
;
_audit_update_record             
;
2022-02-27 deposited with the CCDC.	2022-04-24 downloaded from the CCDC.
;
_audit_creation_date             2022-02-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H88 La2 N6 O6, 2.5[C7H8]'
_chemical_formula_sum            'C66 H88 La2 N6 O6'
_chemical_formula_weight         1339.24
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.0891(11)
_cell_length_b                   26.9744(15)
_cell_length_c                   31.1806(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16055.4(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1346 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.8063.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            368618
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.609
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12365
_reflns_number_total             18584
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         18584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.066
_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)+(0.0425P)²+13.1848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1013
_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.a Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00N(H00C,H00D), C00P(H00E,H00F), C00S(H00G,H00H), C00U(H00I,
 H00J), C00V(H00K,H00L), C00W(H00N,H00O), C014(H01D,H01E), C017(H01F,H01G),
 C01A(H01H,H01I), C01K(H01V,H01W), C01M(H01Y,H), C01N(H01Z,HA), C01Q(H2,HD)
2.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00Z(H00Z), C016(H016), C018(H018), C01E(H01M), C01G(H01Q),
 C01I(H01R), C01L(H01X), C01P(H1), C01R(H3), C01Y(H8), C01Z(H9)
2.c Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C01B(H01J,H01K,H01L), C01F(H01N,H01O,H01P), C01J(H01S,
 H01T,H01U), C01O(H01,HB,HC), C01S(H4,HE,HF), C01T(H5,HG,HH), C01U(H6,HI,HJ),
 C01V(H7,HK,HL), C021(H02A,H02B,H02C), C023(H02D,H02E,H02F), C024(H02G,H02H,
 H02I), C025(H02J,H02K,H02L), C026(H02M,H02N,H02O), C027(H02P,H02Q,H02R),
 C028(H02S,H02T,H02U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.53877(2) 0.57929(2) 0.35765(2) 0.02505(6) Uani 1 1 d . . . . .
La2 La 0.75496(2) 0.56795(2) 0.35424(2) 0.02404(6) Uani 1 1 d . . . . .
O2 O 0.65227(10) 0.62161(8) 0.34846(7) 0.0270(5) Uani 1 1 d . . . . .
O3 O 0.54104(11) 0.61434(8) 0.42445(7) 0.0321(5) Uani 1 1 d . . . . .
O4 O 0.64156(10) 0.52453(8) 0.35104(7) 0.0255(5) Uani 1 1 d . . . . .
O5 O 0.81230(11) 0.61337(8) 0.30005(7) 0.0313(5) Uani 1 1 d . . . . .
O1 O 0.47511(11) 0.53060(8) 0.30867(7) 0.0337(6) Uani 1 1 d . . . . .
O6 O 0.75738(11) 0.53843(9) 0.42320(7) 0.0340(6) Uani 1 1 d . . . . .
N1 N 0.52197(13) 0.63722(10) 0.28538(9) 0.0286(6) Uani 1 1 d . . . . .
N4 N 0.76992(13) 0.50419(10) 0.28613(8) 0.0253(6) Uani 1 1 d . . . . .
N5 N 0.86738(13) 0.50532(10) 0.36278(8) 0.0263(6) Uani 1 1 d . . . . .
N6 N 0.87852(14) 0.61618(10) 0.38719(9) 0.0310(6) Uani 1 1 d . . . . .
N3 N 0.41409(14) 0.53872(10) 0.39796(9) 0.0340(7) Uani 1 1 d . . . . .
C00E C 0.67265(16) 0.45088(11) 0.31369(10) 0.0252(7) Uani 1 1 d . . . . .
N2 N 0.43131(14) 0.64548(10) 0.36391(9) 0.0305(7) Uani 1 1 d . . . . .
C00G C 0.64642(15) 0.47437(12) 0.34991(10) 0.0247(7) Uani 1 1 d . . . . .
C00H C 0.59074(17) 0.66016(13) 0.27344(11) 0.0345(8) Uani 1 1 d . . . . .
H00A H 0.584627 0.679590 0.247530 0.041 Uiso 1 1 calc R U . . .
H00B H 0.624107 0.634014 0.267208 0.041 Uiso 1 1 calc R U . . .
C00I C 0.76295(16) 0.58035(12) 0.23632(10) 0.0273(7) Uani 1 1 d . . . . .
C00J C 0.62020(17) 0.69285(12) 0.30795(11) 0.0305(8) Uani 1 1 d . . . . .
C00K C 0.64934(16) 0.67161(12) 0.34501(12) 0.0286(8) Uani 1 1 d . . . . .
C00L C 0.78009(16) 0.62057(12) 0.26265(11) 0.0290(8) Uani 1 1 d . . . . .
C00M C 0.56217(17) 0.54257(14) 0.20503(11) 0.0358(9) Uani 1 1 d . . . . .
H00M H 0.575956 0.567434 0.186160 0.043 Uiso 1 1 calc R U . . .
C00N C 0.70036(16) 0.48055(12) 0.27690(10) 0.0279(7) Uani 1 1 d . . . . .
H00C H 0.666793 0.506254 0.269765 0.033 Uiso 1 1 calc R U . . .
H00D H 0.705060 0.459084 0.252106 0.033 Uiso 1 1 calc R U . . .
C00O C 0.79465(17) 0.51316(13) 0.45158(11) 0.0318(8) Uani 1 1 d . . . . .
C00P C 0.88548(16) 0.48586(12) 0.31978(10) 0.0288(8) Uani 1 1 d . . . . .
H00E H 0.920107 0.459786 0.322885 0.035 Uiso 1 1 calc R U . . .
H00F H 0.906377 0.512238 0.302950 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.76449(17) 0.66900(12) 0.24841(12) 0.0327(8) Uani 1 1 d . . . . .
C00R C 0.52617(16) 0.55551(12) 0.24264(11) 0.0296(8) Uani 1 1 d . . . . .
C00S C 0.79442(17) 0.53072(12) 0.24664(10) 0.0291(8) Uani 1 1 d . . . . .
H00G H 0.786152 0.509078 0.222316 0.035 Uiso 1 1 calc R U . . .
H00H H 0.844714 0.535090 0.249010 0.035 Uiso 1 1 calc R U . . .
C00T C 0.50886(17) 0.64585(12) 0.45059(11) 0.0313(8) Uani 1 1 d . . . . .
C00U C 0.84571(17) 0.46381(12) 0.39105(11) 0.0315(8) Uani 1 1 d . . . . .
H00I H 0.878826 0.436852 0.387486 0.038 Uiso 1 1 calc R U . . .
H00J H 0.800313 0.451967 0.381539 0.038 Uiso 1 1 calc R U . . .
C00V C 0.49690(17) 0.60686(12) 0.24863(11) 0.0323(8) Uani 1 1 d . . . . .
H00K H 0.506199 0.625390 0.222583 0.039 Uiso 1 1 calc R U . . .
H00L H 0.446429 0.603869 0.251170 0.039 Uiso 1 1 calc R U . . .
C00W C 0.92996(16) 0.53104(12) 0.38056(11) 0.0319(8) Uani 1 1 d . . . . .
H00N H 0.971880 0.514129 0.370820 0.038 Uiso 1 1 calc R U . . .
H00O H 0.928741 0.529010 0.411615 0.038 Uiso 1 1 calc R U . . .
C00X C 0.62518(17) 0.44675(13) 0.38561(11) 0.0314(8) Uani 1 1 d . . . . .
C00Y C 0.50685(16) 0.51832(13) 0.27214(11) 0.0301(8) Uani 1 1 d . . . . .
C00Z C 0.72770(17) 0.58814(14) 0.19772(11) 0.0344(8) Uani 1 1 d . . . . .
H00Z H 0.716270 0.561000 0.180705 0.041 Uiso 1 1 calc R U . . .
C010 C 0.84097(17) 0.47606(13) 0.43782(11) 0.0338(8) Uani 1 1 d . . . . .
C011 C 0.51354(18) 0.64010(13) 0.49569(11) 0.0349(8) Uani 1 1 d . . . . .
C012 C 0.88672(18) 0.61808(14) 0.43425(11) 0.0394(9) Uani 1 1 d . . . . .
H01A H 0.851690 0.639542 0.446216 0.059 Uiso 1 1 calc R U . . .
H01B H 0.932418 0.630576 0.441212 0.059 Uiso 1 1 calc R U . . .
H01C H 0.881396 0.585362 0.445912 0.059 Uiso 1 1 calc R U . . .
C013 C 0.67361(17) 0.70138(13) 0.37832(12) 0.0332(8) Uani 1 1 d . . . . .
C014 C 0.82285(16) 0.46557(12) 0.29600(10) 0.0282(7) Uani 1 1 d . . . . .
H01D H 0.838554 0.450569 0.269407 0.034 Uiso 1 1 calc R U . . .
H01E H 0.801139 0.439833 0.313186 0.034 Uiso 1 1 calc R U . . .
C015 C 0.57760(18) 0.49392(15) 0.19536(11) 0.0389(9) Uani 1 1 d . . . . .
C016 C 0.67364(18) 0.39918(13) 0.31274(12) 0.0350(8) Uani 1 1 d . . . . .
H016 H 0.689997 0.383351 0.288208 0.042 Uiso 1 1 calc R U . . .
C017 C 0.45974(19) 0.68988(13) 0.38669(11) 0.0353(8) Uani 1 1 d . . . . .
H01F H 0.505238 0.697781 0.374650 0.042 Uiso 1 1 calc R U . . .
H01G H 0.429033 0.717794 0.381106 0.042 Uiso 1 1 calc R U . . .
C018 C 0.55514(17) 0.45736(14) 0.22396(12) 0.0370(9) Uani 1 1 d . . . . .
H018 H 0.563903 0.424314 0.217352 0.044 Uiso 1 1 calc R U . . .
C019 C 0.78932(18) 0.52347(14) 0.49557(12) 0.0390(9) Uani 1 1 d . . . . .
C01A C 0.46913(17) 0.67711(12) 0.29275(11) 0.0314(8) Uani 1 1 d . . . . .
H01H H 0.451090 0.688360 0.265338 0.038 Uiso 1 1 calc R U . . .
H01I H 0.491637 0.705062 0.306647 0.038 Uiso 1 1 calc R U . . .
C01B C 0.6011(2) 0.47229(14) 0.42612(12) 0.0444(10) Uani 1 1 d . . . . .
H01J H 0.634835 0.496943 0.434284 0.067 Uiso 1 1 calc R U . . .
H01K H 0.596534 0.448309 0.448698 0.067 Uiso 1 1 calc R U . . .
H01L H 0.556613 0.487863 0.421138 0.067 Uiso 1 1 calc R U . . .
C01C C 0.46745(18) 0.68418(13) 0.43402(12) 0.0351(8) Uani 1 1 d . . . . .
C01D C 0.52058(17) 0.46827(13) 0.26150(12) 0.0345(8) Uani 1 1 d . . . . .
C01E C 0.88184(19) 0.45115(14) 0.46769(12) 0.0425(9) Uani 1 1 d . . . . .
H01M H 0.912922 0.427047 0.458054 0.051 Uiso 1 1 calc R U . . .
C01F C 0.78903(19) 0.71299(13) 0.27358(12) 0.0428(9) Uani 1 1 d . . . . .
H01N H 0.771529 0.710831 0.302382 0.064 Uiso 1 1 calc R U . . .
H01O H 0.771990 0.742803 0.260398 0.064 Uiso 1 1 calc R U . . .
H01P H 0.839310 0.713521 0.274090 0.064 Uiso 1 1 calc R U . . .
C01G C 0.61950(19) 0.74449(13) 0.30462(13) 0.0429(10) Uani 1 1 d . . . . .
H01Q H 0.600700 0.758984 0.280126 0.051 Uiso 1 1 calc R U . . .
C01H C 0.70932(18) 0.63506(14) 0.18410(12) 0.0396(9) Uani 1 1 d . . . . .
C01I C 0.72936(18) 0.67500(14) 0.20962(13) 0.0406(10) Uani 1 1 d . . . . .
H01R H 0.718870 0.706933 0.200384 0.049 Uiso 1 1 calc R U . . .
C01J C 0.7001(2) 0.67845(15) 0.41887(12) 0.0470(10) Uani 1 1 d . . . . .
H01S H 0.666603 0.654712 0.429155 0.070 Uiso 1 1 calc R U . . .
H01T H 0.706785 0.703795 0.440090 0.070 Uiso 1 1 calc R U . . .
H01U H 0.743874 0.662133 0.413385 0.070 Uiso 1 1 calc R U . . .
C01K C 0.35928(17) 0.57028(13) 0.37908(13) 0.0373(9) Uani 1 1 d . . . . .
H01V H 0.314301 0.560360 0.390733 0.045 Uiso 1 1 calc R U . . .
H01W H 0.357972 0.564491 0.348387 0.045 Uiso 1 1 calc R U . . .
C01L C 0.8309(2) 0.49672(16) 0.52404(12) 0.0487(10) Uani 1 1 d . . . . .
H01X H 0.826817 0.503356 0.553199 0.058 Uiso 1 1 calc R U . . .
C01M C 0.40941(17) 0.65944(13) 0.32006(11) 0.0342(8) Uani 1 1 d . . . . .
H01Y H 0.374475 0.685468 0.321860 0.041 Uiso 1 1 calc R U . . .
H H 0.387785 0.630996 0.306390 0.041 Uiso 1 1 calc R U . . .
C01N C 0.93388(17) 0.58471(12) 0.36747(11) 0.0327(8) Uani 1 1 d . . . . .
H01Z H 0.979395 0.597736 0.375481 0.039 Uiso 1 1 calc R U . . .
HA H 0.929964 0.586834 0.336505 0.039 Uiso 1 1 calc R U . . .
C01O C 0.41069(19) 0.54065(14) 0.44523(11) 0.0420(9) Uani 1 1 d . . . . .
H01 H 0.444624 0.518256 0.457110 0.063 Uiso 1 1 calc R U . . .
HB H 0.364668 0.531187 0.454559 0.063 Uiso 1 1 calc R U . . .
HC H 0.420573 0.573759 0.454769 0.063 Uiso 1 1 calc R U . . .
C01P C 0.4330(2) 0.71611(14) 0.46216(13) 0.0435(9) Uani 1 1 d . . . . .
H1 H 0.406187 0.741727 0.450833 0.052 Uiso 1 1 calc R U . . .
C01Q C 0.36917(16) 0.62508(13) 0.38690(12) 0.0353(9) Uani 1 1 d . . . . .
H2 H 0.327537 0.642641 0.377556 0.042 Uiso 1 1 calc R U . . .
HD H 0.374679 0.630777 0.417433 0.042 Uiso 1 1 calc R U . . .
C01R C 0.47733(19) 0.67283(14) 0.52194(12) 0.0407(9) Uani 1 1 d . . . . .
H3 H 0.480365 0.668566 0.551483 0.049 Uiso 1 1 calc R U . . .
C01S C 0.5571(2) 0.59903(16) 0.51379(12) 0.0530(11) Uani 1 1 d . . . . .
H4 H 0.543766 0.568238 0.500685 0.080 Uiso 1 1 calc R U . . .
HE H 0.549759 0.597039 0.544200 0.080 Uiso 1 1 calc R U . . .
HF H 0.605661 0.605462 0.508097 0.080 Uiso 1 1 calc R U . . .
C01T C 0.8876(2) 0.66687(14) 0.37004(13) 0.0455(10) Uani 1 1 d . . . . .
H5 H 0.882788 0.666275 0.339399 0.068 Uiso 1 1 calc R U . . .
HG H 0.933277 0.678979 0.377499 0.068 Uiso 1 1 calc R U . . .
HH H 0.852560 0.688281 0.382094 0.068 Uiso 1 1 calc R U . . .
C01U C 0.4002(2) 0.48723(13) 0.38494(13) 0.0476(10) Uani 1 1 d . . . . .
H6 H 0.398449 0.485286 0.354218 0.071 Uiso 1 1 calc R U . . .
HI H 0.356217 0.476632 0.396683 0.071 Uiso 1 1 calc R U . . .
HJ H 0.436973 0.466167 0.395425 0.071 Uiso 1 1 calc R U . . .
C01V C 0.4947(2) 0.42823(13) 0.29116(13) 0.0462(10) Uani 1 1 d . . . . .
H7 H 0.513273 0.433607 0.319385 0.069 Uiso 1 1 calc R U . . .
HK H 0.509778 0.396493 0.280754 0.069 Uiso 1 1 calc R U . . .
HL H 0.444421 0.429072 0.292263 0.069 Uiso 1 1 calc R U . . .
C01W C 0.65136(19) 0.37074(13) 0.34669(13) 0.0419(10) Uani 1 1 d . . . . .
C01X C 0.8782(2) 0.46072(16) 0.51111(13) 0.0504(11) Uani 1 1 d . . . . .
C01Y C 0.6718(2) 0.75264(14) 0.37281(14) 0.0463(10) Uani 1 1 d . . . . .
H8 H 0.688882 0.772689 0.394694 0.056 Uiso 1 1 calc R U . . .
C01Z C 0.62838(18) 0.39563(13) 0.38331(13) 0.0398(9) Uani 1 1 d . . . . .
H9 H 0.614720 0.377137 0.407056 0.048 Uiso 1 1 calc R U . . .
C020 C 0.64592(19) 0.77479(14) 0.33664(16) 0.0493(11) Uani 1 1 d . . . . .
C021 C 0.6175(2) 0.48019(16) 0.15499(12) 0.0498(11) Uani 1 1 d . . . . .
H02A H 0.621907 0.508874 0.136964 0.075 Uiso 1 1 calc R U . . .
H02B H 0.592559 0.454699 0.139877 0.075 Uiso 1 1 calc R U . . .
H02C H 0.663249 0.468326 0.162591 0.075 Uiso 1 1 calc R U . . .
C022 C 0.4372(2) 0.71122(14) 0.50651(12) 0.0459(10) Uani 1 1 d . . . . .
C023 C 0.6515(2) 0.31441(15) 0.34410(17) 0.0687(15) Uani 1 1 d . . . . .
H02D H 0.609162 0.303298 0.330568 0.103 Uiso 1 1 calc R U . . .
H02E H 0.654368 0.300789 0.372487 0.103 Uiso 1 1 calc R U . . .
H02F H 0.691141 0.303600 0.327597 0.103 Uiso 1 1 calc R U . . .
C024 C 0.9227(3) 0.4323(2) 0.54302(15) 0.0795(16) Uani 1 1 d . . . . .
H02G H 0.911595 0.397670 0.541372 0.119 Uiso 1 1 calc R U . . .
H02H H 0.913303 0.444208 0.571469 0.119 Uiso 1 1 calc R U . . .
H02I H 0.971338 0.437134 0.536427 0.119 Uiso 1 1 calc R U . . .
C025 C 0.6700(2) 0.64260(17) 0.14243(12) 0.0548(11) Uani 1 1 d . . . . .
H02J H 0.678814 0.615141 0.123609 0.082 Uiso 1 1 calc R U . . .
H02K H 0.685450 0.672724 0.129057 0.082 Uiso 1 1 calc R U . . .
H02L H 0.620647 0.644716 0.148208 0.082 Uiso 1 1 calc R U . . .
C026 C 0.7410(2) 0.56302(16) 0.51065(13) 0.0579(12) Uani 1 1 d . . . . .
H02M H 0.753586 0.593941 0.497490 0.087 Uiso 1 1 calc R U . . .
H02N H 0.744473 0.566069 0.541254 0.087 Uiso 1 1 calc R U . . .
H02O H 0.693806 0.554596 0.502951 0.087 Uiso 1 1 calc R U . . .
C027 C 0.3988(3) 0.74628(18) 0.53564(15) 0.0801(16) Uani 1 1 d . . . . .
H02P H 0.431992 0.766926 0.550370 0.120 Uiso 1 1 calc R U . . .
H02Q H 0.372177 0.727677 0.556195 0.120 Uiso 1 1 calc R U . . .
H02R H 0.367847 0.766630 0.518976 0.120 Uiso 1 1 calc R U . . .
C028 C 0.6473(2) 0.83061(15) 0.3314(2) 0.0767(16) Uani 1 1 d . . . . .
H02S H 0.692648 0.840740 0.321404 0.115 Uiso 1 1 calc R U . . .
H02T H 0.637645 0.846083 0.358452 0.115 Uiso 1 1 calc R U . . .
H02U H 0.612347 0.840377 0.310875 0.115 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 O2 2.466(2) . ?
La1 O3 2.288(2) . ?
La1 O4 2.465(2) . ?
La1 O1 2.352(2) . ?
La1 N1 2.761(3) . ?
La1 N3 2.905(3) . ?
La1 N2 2.727(3) . ?
La2 O2 2.443(2) . ?
La2 O4 2.463(2) . ?
La2 O5 2.357(2) . ?
La2 O6 2.293(2) . ?
La2 N4 2.748(3) . ?
La2 N5 2.744(3) . ?
La2 N6 2.883(3) . ?
O2 C00K 1.354(4) . ?
O3 C00T 1.328(4) . ?
O4 C00G 1.357(4) . ?
O5 C00L 1.332(4) . ?
O1 C00Y 1.332(4) . ?
O6 C00O 1.324(4) . ?
N1 C00H 1.498(4) . ?
N1 C00V 1.488(4) . ?
N1 C01A 1.493(4) . ?
N4 C00N 1.501(4) . ?
N4 C00S 1.499(4) . ?
N4 C014 1.483(4) . ?
N5 C00P 1.481(4) . ?
N5 C00U 1.484(4) . ?
N5 C00W 1.489(4) . ?
N6 C012 1.476(4) . ?
N6 C01N 1.489(4) . ?
N6 C01T 1.478(4) . ?
N3 C01K 1.472(4) . ?
N3 C01O 1.476(4) . ?
N3 C01U 1.471(4) . ?
C00E C00G 1.388(4) . ?
C00E C00N 1.495(4) . ?
C00E C016 1.395(5) . ?
N2 C017 1.494(4) . ?
N2 C01M 1.479(4) . ?
N2 C01Q 1.491(4) . ?
C00G C00X 1.400(5) . ?
C00H H00A 0.9700 . ?
C00H H00B 0.9700 . ?
C00H C00J 1.501(5) . ?
C00I C00L 1.399(5) . ?
C00I C00S 1.502(4) . ?
C00I C00Z 1.395(5) . ?
C00J C00K 1.405(5) . ?
C00J C01G 1.397(5) . ?
C00K C013 1.392(5) . ?
C00L C00Q 1.411(5) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.403(5) . ?
C00M C015 1.378(5) . ?
C00N H00C 0.9700 . ?
C00N H00D 0.9700 . ?
C00O C010 1.402(5) . ?
C00O C019 1.403(5) . ?
C00P H00E 0.9700 . ?
C00P H00F 0.9700 . ?
C00P C014 1.510(4) . ?
C00Q C01F 1.498(5) . ?
C00Q C01I 1.392(5) . ?
C00R C00V 1.505(5) . ?
C00R C00Y 1.410(5) . ?
C00S H00G 0.9700 . ?
C00S H00H 0.9700 . ?
C00T C011 1.418(5) . ?
C00T C01C 1.400(5) . ?
C00U H00I 0.9700 . ?
C00U H00J 0.9700 . ?
C00U C010 1.498(5) . ?
C00V H00K 0.9700 . ?
C00V H00L 0.9700 . ?
C00W H00N 0.9700 . ?
C00W H00O 0.9700 . ?
C00W C01N 1.506(5) . ?
C00X C01B 1.511(5) . ?
C00X C01Z 1.382(5) . ?
C00Y C01D 1.415(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C01H 1.380(5) . ?
C010 C01E 1.389(5) . ?
C011 C01R 1.388(5) . ?
C011 C01S 1.495(5) . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C013 C01J 1.495(5) . ?
C013 C01Y 1.394(5) . ?
C014 H01D 0.9700 . ?
C014 H01E 0.9700 . ?
C015 C018 1.397(5) . ?
C015 C021 1.517(5) . ?
C016 H016 0.9300 . ?
C016 C01W 1.375(5) . ?
C017 H01F 0.9700 . ?
C017 H01G 0.9700 . ?
C017 C01C 1.491(5) . ?
C018 H018 0.9300 . ?
C018 C01D 1.375(5) . ?
C019 C01L 1.393(5) . ?
C019 C026 1.486(5) . ?
C01A H01H 0.9700 . ?
C01A H01I 0.9700 . ?
C01A C01M 1.501(4) . ?
C01B H01J 0.9600 . ?
C01B H01K 0.9600 . ?
C01B H01L 0.9600 . ?
C01C C01P 1.394(5) . ?
C01D C01V 1.505(5) . ?
C01E H01M 0.9300 . ?
C01E C01X 1.380(5) . ?
C01F H01N 0.9600 . ?
C01F H01O 0.9600 . ?
C01F H01P 0.9600 . ?
C01G H01Q 0.9300 . ?
C01G C020 1.385(5) . ?
C01H C01I 1.393(5) . ?
C01H C025 1.515(5) . ?
C01I H01R 0.9300 . ?
C01J H01S 0.9600 . ?
C01J H01T 0.9600 . ?
C01J H01U 0.9600 . ?
C01K H01V 0.9700 . ?
C01K H01W 0.9700 . ?
C01K C01Q 1.510(5) . ?
C01L H01X 0.9300 . ?
C01L C01X 1.385(5) . ?
C01M H01Y 0.9700 . ?
C01M H 0.9700 . ?
C01N H01Z 0.9700 . ?
C01N HA 0.9700 . ?
C01O H01 0.9600 . ?
C01O HB 0.9600 . ?
C01O HC 0.9600 . ?
C01P H1 0.9300 . ?
C01P C022 1.391(5) . ?
C01Q H2 0.9700 . ?
C01Q HD 0.9700 . ?
C01R H3 0.9300 . ?
C01R C022 1.375(5) . ?
C01S H4 0.9600 . ?
C01S HE 0.9600 . ?
C01S HF 0.9600 . ?
C01T H5 0.9600 . ?
C01T HG 0.9600 . ?
C01T HH 0.9600 . ?
C01U H6 0.9600 . ?
C01U HI 0.9600 . ?
C01U HJ 0.9600 . ?
C01V H7 0.9600 . ?
C01V HK 0.9600 . ?
C01V HL 0.9600 . ?
C01W C01Z 1.396(5) . ?
C01W C023 1.522(5) . ?
C01X C024 1.516(5) . ?
C01Y H8 0.9300 . ?
C01Y C020 1.368(6) . ?
C01Z H9 0.9300 . ?
C020 C028 1.515(5) . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
C022 C027 1.502(5) . ?
C023 H02D 0.9600 . ?
C023 H02E 0.9600 . ?
C023 H02F 0.9600 . ?
C024 H02G 0.9600 . ?
C024 H02H 0.9600 . ?
C024 H02I 0.9600 . ?
C025 H02J 0.9600 . ?
C025 H02K 0.9600 . ?
C025 H02L 0.9600 . ?
C026 H02M 0.9600 . ?
C026 H02N 0.9600 . ?
C026 H02O 0.9600 . ?
C027 H02P 0.9600 . ?
C027 H02Q 0.9600 . ?
C027 H02R 0.9600 . ?
C028 H02S 0.9600 . ?
C028 H02T 0.9600 . ?
C028 H02U 0.9600 . ?

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
O2 La1 N1 75.24(7) . . ?
O2 La1 N3 160.81(8) . . ?
O2 La1 N2 111.49(8) . . ?
O3 La1 O2 84.14(7) . . ?
O3 La1 O4 107.99(7) . . ?
O3 La1 O1 146.26(8) . . ?
O3 La1 N1 120.75(8) . . ?
O3 La1 N3 77.13(8) . . ?
O3 La1 N2 71.24(8) . . ?
O4 La1 O2 64.42(7) . . ?
O4 La1 N1 111.31(7) . . ?
O4 La1 N3 117.55(7) . . ?
O4 La1 N2 175.89(8) . . ?
O1 La1 O2 129.57(7) . . ?
O1 La1 O4 91.28(7) . . ?
O1 La1 N1 74.10(8) . . ?
O1 La1 N3 69.36(8) . . ?
O1 La1 N2 91.34(8) . . ?
N1 La1 N3 118.11(8) . . ?
N2 La1 N1 66.45(8) . . ?
N2 La1 N3 66.38(8) . . ?
O2 La2 O4 64.76(7) . . ?
O2 La2 N4 113.40(7) . . ?
O2 La2 N5 177.78(7) . . ?
O2 La2 N6 114.54(7) . . ?
O4 La2 N4 76.26(7) . . ?
O4 La2 N5 113.48(7) . . ?
O4 La2 N6 161.44(7) . . ?
O5 La2 O2 90.68(7) . . ?
O5 La2 O4 128.78(7) . . ?
O5 La2 N4 73.91(8) . . ?
O5 La2 N5 91.51(8) . . ?
O5 La2 N6 68.96(8) . . ?
O6 La2 O2 106.92(7) . . ?
O6 La2 O4 83.72(7) . . ?
O6 La2 O5 147.50(8) . . ?
O6 La2 N4 120.35(8) . . ?
O6 La2 N5 71.30(8) . . ?
O6 La2 N6 78.82(8) . . ?
N4 La2 N6 118.22(7) . . ?
N5 La2 N4 66.95(7) . . ?
N5 La2 N6 66.64(8) . . ?
La2 O2 La1 114.97(8) . . ?
C00K O2 La1 115.73(17) . . ?
C00K O2 La2 128.97(18) . . ?
C00T O3 La1 144.5(2) . . ?
La2 O4 La1 114.29(8) . . ?
C00G O4 La1 130.87(17) . . ?
C00G O4 La2 114.52(16) . . ?
C00L O5 La2 119.27(18) . . ?
C00Y O1 La1 117.33(18) . . ?
C00O O6 La2 144.7(2) . . ?
C00H N1 La1 109.56(19) . . ?
C00V N1 La1 110.77(19) . . ?
C00V N1 C00H 108.5(3) . . ?
C00V N1 C01A 107.3(2) . . ?
C01A N1 La1 111.16(18) . . ?
C01A N1 C00H 109.4(3) . . ?
C00N N4 La2 108.80(18) . . ?
C00S N4 La2 111.62(18) . . ?
C00S N4 C00N 108.7(2) . . ?
C014 N4 La2 110.50(18) . . ?
C014 N4 C00N 110.1(2) . . ?
C014 N4 C00S 107.0(2) . . ?
C00P N5 La2 108.23(18) . . ?
C00P N5 C00U 109.6(3) . . ?
C00P N5 C00W 108.4(2) . . ?
C00U N5 La2 107.71(18) . . ?
C00U N5 C00W 110.7(2) . . ?
C00W N5 La2 112.14(19) . . ?
C012 N6 La2 117.2(2) . . ?
C012 N6 C01N 110.8(3) . . ?
C012 N6 C01T 108.4(3) . . ?
C01N N6 La2 100.15(18) . . ?
C01T N6 La2 112.6(2) . . ?
C01T N6 C01N 107.2(3) . . ?
C01K N3 La1 101.04(19) . . ?
C01K N3 C01O 110.4(3) . . ?
C01O N3 La1 117.0(2) . . ?
C01U N3 La1 112.6(2) . . ?
C01U N3 C01K 107.9(3) . . ?
C01U N3 C01O 107.5(3) . . ?
C00G C00E C00N 120.5(3) . . ?
C00G C00E C016 118.6(3) . . ?
C016 C00E C00N 120.9(3) . . ?
C017 N2 La1 106.59(19) . . ?
C01M N2 La1 108.25(19) . . ?
C01M N2 C017 109.8(3) . . ?
C01M N2 C01Q 108.3(3) . . ?
C01Q N2 La1 113.03(19) . . ?
C01Q N2 C017 110.9(3) . . ?
O4 C00G C00E 120.1(3) . . ?
O4 C00G C00X 119.4(3) . . ?
C00E C00G C00X 120.6(3) . . ?
N1 C00H H00A 109.0 . . ?
N1 C00H H00B 109.0 . . ?
N1 C00H C00J 113.1(3) . . ?
H00A C00H H00B 107.8 . . ?
C00J C00H H00A 109.0 . . ?
C00J C00H H00B 109.0 . . ?
C00L C00I C00S 118.2(3) . . ?
C00Z C00I C00L 120.2(3) . . ?
C00Z C00I C00S 120.8(3) . . ?
C00K C00J C00H 119.9(3) . . ?
C01G C00J C00H 121.9(3) . . ?
C01G C00J C00K 118.1(3) . . ?
O2 C00K C00J 119.2(3) . . ?
O2 C00K C013 120.1(3) . . ?
C013 C00K C00J 120.7(3) . . ?
O5 C00L C00I 120.5(3) . . ?
O5 C00L C00Q 120.5(3) . . ?
C00I C00L C00Q 118.9(3) . . ?
C00R C00M H00M 119.2 . . ?
C015 C00M H00M 119.2 . . ?
C015 C00M C00R 121.6(3) . . ?
N4 C00N H00C 108.9 . . ?
N4 C00N H00D 108.9 . . ?
C00E C00N N4 113.1(3) . . ?
C00E C00N H00C 108.9 . . ?
C00E C00N H00D 108.9 . . ?
H00C C00N H00D 107.8 . . ?
O6 C00O C010 120.1(3) . . ?
O6 C00O C019 120.8(3) . . ?
C010 C00O C019 119.1(3) . . ?
N5 C00P H00E 109.0 . . ?
N5 C00P H00F 109.0 . . ?
N5 C00P C014 112.9(3) . . ?
H00E C00P H00F 107.8 . . ?
C014 C00P H00E 109.0 . . ?
C014 C00P H00F 109.0 . . ?
C00L C00Q C01F 120.1(3) . . ?
C01I C00Q C00L 118.9(3) . . ?
C01I C00Q C01F 120.9(3) . . ?
C00M C00R C00V 120.9(3) . . ?
C00M C00R C00Y 119.8(3) . . ?
C00Y C00R C00V 118.5(3) . . ?
N4 C00S C00I 118.5(3) . . ?
N4 C00S H00G 107.7 . . ?
N4 C00S H00H 107.7 . . ?
C00I C00S H00G 107.7 . . ?
C00I C00S H00H 107.7 . . ?
H00G C00S H00H 107.1 . . ?
O3 C00T C011 120.6(3) . . ?
O3 C00T C01C 120.5(3) . . ?
C01C C00T C011 118.8(3) . . ?
N5 C00U H00I 108.4 . . ?
N5 C00U H00J 108.4 . . ?
N5 C00U C010 115.4(3) . . ?
H00I C00U H00J 107.5 . . ?
C010 C00U H00I 108.4 . . ?
C010 C00U H00J 108.4 . . ?
N1 C00V C00R 118.9(3) . . ?
N1 C00V H00K 107.6 . . ?
N1 C00V H00L 107.6 . . ?
C00R C00V H00K 107.6 . . ?
C00R C00V H00L 107.6 . . ?
H00K C00V H00L 107.0 . . ?
N5 C00W H00N 109.0 . . ?
N5 C00W H00O 109.0 . . ?
N5 C00W C01N 112.8(3) . . ?
H00N C00W H00O 107.8 . . ?
C01N C00W H00N 109.0 . . ?
C01N C00W H00O 109.0 . . ?
C00G C00X C01B 120.7(3) . . ?
C01Z C00X C00G 118.5(3) . . ?
C01Z C00X C01B 120.8(3) . . ?
O1 C00Y C00R 120.0(3) . . ?
O1 C00Y C01D 121.5(3) . . ?
C00R C00Y C01D 118.5(3) . . ?
C00I C00Z H00Z 119.1 . . ?
C01H C00Z C00I 121.7(3) . . ?
C01H C00Z H00Z 119.1 . . ?
C00O C010 C00U 119.6(3) . . ?
C01E C010 C00O 119.6(3) . . ?
C01E C010 C00U 120.8(3) . . ?
C00T C011 C01S 119.4(3) . . ?
C01R C011 C00T 118.9(3) . . ?
C01R C011 C01S 121.7(3) . . ?
N6 C012 H01A 109.5 . . ?
N6 C012 H01B 109.5 . . ?
N6 C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00K C013 C01J 120.3(3) . . ?
C00K C013 C01Y 118.2(4) . . ?
C01Y C013 C01J 121.5(3) . . ?
N4 C014 C00P 112.7(3) . . ?
N4 C014 H01D 109.0 . . ?
N4 C014 H01E 109.0 . . ?
C00P C014 H01D 109.0 . . ?
C00P C014 H01E 109.0 . . ?
H01D C014 H01E 107.8 . . ?
C00M C015 C018 117.8(3) . . ?
C00M C015 C021 121.4(4) . . ?
C018 C015 C021 120.8(3) . . ?
C00E C016 H016 118.8 . . ?
C01W C016 C00E 122.5(3) . . ?
C01W C016 H016 118.8 . . ?
N2 C017 H01F 108.5 . . ?
N2 C017 H01G 108.5 . . ?
H01F C017 H01G 107.5 . . ?
C01C C017 N2 115.1(3) . . ?
C01C C017 H01F 108.5 . . ?
C01C C017 H01G 108.5 . . ?
C015 C018 H018 118.7 . . ?
C01D C018 C015 122.6(3) . . ?
C01D C018 H018 118.7 . . ?
C00O C019 C026 119.8(3) . . ?
C01L C019 C00O 118.6(3) . . ?
C01L C019 C026 121.6(3) . . ?
N1 C01A H01H 109.3 . . ?
N1 C01A H01I 109.3 . . ?
N1 C01A C01M 111.8(3) . . ?
H01H C01A H01I 107.9 . . ?
C01M C01A H01H 109.3 . . ?
C01M C01A H01I 109.3 . . ?
C00X C01B H01J 109.5 . . ?
C00X C01B H01K 109.5 . . ?
C00X C01B H01L 109.5 . . ?
H01J C01B H01K 109.5 . . ?
H01J C01B H01L 109.5 . . ?
H01K C01B H01L 109.5 . . ?
C00T C01C C017 119.8(3) . . ?
C01P C01C C00T 119.3(3) . . ?
C01P C01C C017 120.9(3) . . ?
C00Y C01D C01V 118.7(3) . . ?
C018 C01D C00Y 119.5(3) . . ?
C018 C01D C01V 121.8(3) . . ?
C010 C01E H01M 118.7 . . ?
C01X C01E C010 122.6(4) . . ?
C01X C01E H01M 118.7 . . ?
C00Q C01F H01N 109.5 . . ?
C00Q C01F H01O 109.5 . . ?
C00Q C01F H01P 109.5 . . ?
H01N C01F H01O 109.5 . . ?
H01N C01F H01P 109.5 . . ?
H01O C01F H01P 109.5 . . ?
C00J C01G H01Q 119.0 . . ?
C020 C01G C00J 122.1(4) . . ?
C020 C01G H01Q 119.0 . . ?
C00Z C01H C01I 117.6(3) . . ?
C00Z C01H C025 120.9(4) . . ?
C01I C01H C025 121.5(4) . . ?
C00Q C01I C01H 122.6(3) . . ?
C00Q C01I H01R 118.7 . . ?
C01H C01I H01R 118.7 . . ?
C013 C01J H01S 109.5 . . ?
C013 C01J H01T 109.5 . . ?
C013 C01J H01U 109.5 . . ?
H01S C01J H01T 109.5 . . ?
H01S C01J H01U 109.5 . . ?
H01T C01J H01U 109.5 . . ?
N3 C01K H01V 108.7 . . ?
N3 C01K H01W 108.7 . . ?
N3 C01K C01Q 114.4(3) . . ?
H01V C01K H01W 107.6 . . ?
C01Q C01K H01V 108.7 . . ?
C01Q C01K H01W 108.7 . . ?
C019 C01L H01X 118.4 . . ?
C01X C01L C019 123.3(4) . . ?
C01X C01L H01X 118.4 . . ?
N2 C01M C01A 113.0(3) . . ?
N2 C01M H01Y 109.0 . . ?
N2 C01M H 109.0 . . ?
C01A C01M H01Y 109.0 . . ?
C01A C01M H 109.0 . . ?
H01Y C01M H 107.8 . . ?
N6 C01N C00W 113.6(3) . . ?
N6 C01N H01Z 108.8 . . ?
N6 C01N HA 108.8 . . ?
C00W C01N H01Z 108.8 . . ?
C00W C01N HA 108.8 . . ?
H01Z C01N HA 107.7 . . ?
N3 C01O H01 109.5 . . ?
N3 C01O HB 109.5 . . ?
N3 C01O HC 109.5 . . ?
H01 C01O HB 109.5 . . ?
H01 C01O HC 109.5 . . ?
HB C01O HC 109.5 . . ?
C01C C01P H1 118.7 . . ?
C022 C01P C01C 122.7(4) . . ?
C022 C01P H1 118.7 . . ?
N2 C01Q C01K 112.5(3) . . ?
N2 C01Q H2 109.1 . . ?
N2 C01Q HD 109.1 . . ?
C01K C01Q H2 109.1 . . ?
C01K C01Q HD 109.1 . . ?
H2 C01Q HD 107.8 . . ?
C011 C01R H3 118.3 . . ?
C022 C01R C011 123.4(3) . . ?
C022 C01R H3 118.3 . . ?
C011 C01S H4 109.5 . . ?
C011 C01S HE 109.5 . . ?
C011 C01S HF 109.5 . . ?
H4 C01S HE 109.5 . . ?
H4 C01S HF 109.5 . . ?
HE C01S HF 109.5 . . ?
N6 C01T H5 109.5 . . ?
N6 C01T HG 109.5 . . ?
N6 C01T HH 109.5 . . ?
H5 C01T HG 109.5 . . ?
H5 C01T HH 109.5 . . ?
HG C01T HH 109.5 . . ?
N3 C01U H6 109.5 . . ?
N3 C01U HI 109.5 . . ?
N3 C01U HJ 109.5 . . ?
H6 C01U HI 109.5 . . ?
H6 C01U HJ 109.5 . . ?
HI C01U HJ 109.5 . . ?
C01D C01V H7 109.5 . . ?
C01D C01V HK 109.5 . . ?
C01D C01V HL 109.5 . . ?
H7 C01V HK 109.5 . . ?
H7 C01V HL 109.5 . . ?
HK C01V HL 109.5 . . ?
C016 C01W C01Z 117.3(3) . . ?
C016 C01W C023 121.0(4) . . ?
C01Z C01W C023 121.6(4) . . ?
C01E C01X C01L 116.7(3) . . ?
C01E C01X C024 121.4(4) . . ?
C01L C01X C024 121.9(4) . . ?
C013 C01Y H8 118.5 . . ?
C020 C01Y C013 122.9(4) . . ?
C020 C01Y H8 118.5 . . ?
C00X C01Z C01W 122.4(3) . . ?
C00X C01Z H9 118.8 . . ?
C01W C01Z H9 118.8 . . ?
C01G C020 C028 121.0(4) . . ?
C01Y C020 C01G 117.9(4) . . ?
C01Y C020 C028 121.2(4) . . ?
C015 C021 H02A 109.5 . . ?
C015 C021 H02B 109.5 . . ?
C015 C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C01P C022 C027 120.9(4) . . ?
C01R C022 C01P 116.8(3) . . ?
C01R C022 C027 122.3(4) . . ?
C01W C023 H02D 109.5 . . ?
C01W C023 H02E 109.5 . . ?
C01W C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
C01X C024 H02G 109.5 . . ?
C01X C024 H02H 109.5 . . ?
C01X C024 H02I 109.5 . . ?
H02G C024 H02H 109.5 . . ?
H02G C024 H02I 109.5 . . ?
H02H C024 H02I 109.5 . . ?
C01H C025 H02J 109.5 . . ?
C01H C025 H02K 109.5 . . ?
C01H C025 H02L 109.5 . . ?
H02J C025 H02K 109.5 . . ?
H02J C025 H02L 109.5 . . ?
H02K C025 H02L 109.5 . . ?
C019 C026 H02M 109.5 . . ?
C019 C026 H02N 109.5 . . ?
C019 C026 H02O 109.5 . . ?
H02M C026 H02N 109.5 . . ?
H02M C026 H02O 109.5 . . ?
H02N C026 H02O 109.5 . . ?
C022 C027 H02P 109.5 . . ?
C022 C027 H02Q 109.5 . . ?
C022 C027 H02R 109.5 . . ?
H02P C027 H02Q 109.5 . . ?
H02P C027 H02R 109.5 . . ?
H02Q C027 H02R 109.5 . . ?
C020 C028 H02S 109.5 . . ?
C020 C028 H02T 109.5 . . ?
C020 C028 H02U 109.5 . . ?
H02S C028 H02T 109.5 . . ?
H02S C028 H02U 109.5 . . ?
H02T C028 H02U 109.5 . . ?

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 O2 C00K C00J -69.5(3) . . . . ?
La1 O2 C00K C013 109.1(3) . . . . ?
La1 O3 C00T C011 152.8(3) . . . . ?
La1 O3 C00T C01C -24.7(5) . . . . ?
La1 O4 C00G C00E 117.4(3) . . . . ?
La1 O4 C00G C00X -63.0(4) . . . . ?
La1 O1 C00Y C00R -63.9(3) . . . . ?
La1 O1 C00Y C01D 117.5(3) . . . . ?
La1 N1 C00H C00J -60.4(3) . . . . ?
La1 N1 C00V C00R -39.3(3) . . . . ?
La1 N1 C01A C01M -37.3(3) . . . . ?
La1 N3 C01K C01Q -57.5(3) . . . . ?
La1 N2 C017 C01C -77.2(3) . . . . ?
La1 N2 C01M C01A -53.0(3) . . . . ?
La1 N2 C01Q C01K -33.6(3) . . . . ?
La2 O2 C00K C00J 117.5(3) . . . . ?
La2 O2 C00K C013 -63.9(4) . . . . ?
La2 O4 C00G C00E -69.6(3) . . . . ?
La2 O4 C00G C00X 110.1(3) . . . . ?
La2 O5 C00L C00I -63.2(3) . . . . ?
La2 O5 C00L C00Q 118.7(3) . . . . ?
La2 O6 C00O C010 -29.4(6) . . . . ?
La2 O6 C00O C019 149.6(3) . . . . ?
La2 N4 C00N C00E -61.0(3) . . . . ?
La2 N4 C00S C00I -41.8(3) . . . . ?
La2 N4 C014 C00P -40.2(3) . . . . ?
La2 N5 C00P C014 -49.8(3) . . . . ?
La2 N5 C00U C010 -75.3(3) . . . . ?
La2 N5 C00W C01N -31.9(3) . . . . ?
La2 N6 C01N C00W -60.2(3) . . . . ?
O2 C00K C013 C01J -2.7(5) . . . . ?
O2 C00K C013 C01Y 177.9(3) . . . . ?
O3 C00T C011 C01R -177.9(3) . . . . ?
O3 C00T C011 C01S 1.9(5) . . . . ?
O3 C00T C01C C017 -0.4(5) . . . . ?
O3 C00T C01C C01P 178.6(3) . . . . ?
O4 C00G C00X C01B -3.7(5) . . . . ?
O4 C00G C00X C01Z 177.9(3) . . . . ?
O5 C00L C00Q C01F 4.8(5) . . . . ?
O5 C00L C00Q C01I -178.6(3) . . . . ?
O1 C00Y C01D C018 -178.3(3) . . . . ?
O1 C00Y C01D C01V 3.7(5) . . . . ?
O6 C00O C010 C00U -2.6(5) . . . . ?
O6 C00O C010 C01E 177.4(3) . . . . ?
O6 C00O C019 C01L -178.4(3) . . . . ?
O6 C00O C019 C026 0.4(5) . . . . ?
N1 C00H C00J C00K 73.8(4) . . . . ?
N1 C00H C00J C01G -105.9(4) . . . . ?
N1 C01A C01M N2 63.8(4) . . . . ?
N5 C00P C014 N4 64.2(4) . . . . ?
N5 C00U C010 C00O 60.0(4) . . . . ?
N5 C00U C010 C01E -120.0(4) . . . . ?
N5 C00W C01N N6 68.8(4) . . . . ?
N3 C01K C01Q N2 67.8(4) . . . . ?
C00E C00G C00X C01B 176.0(3) . . . . ?
C00E C00G C00X C01Z -2.5(5) . . . . ?
C00E C016 C01W C01Z -1.2(5) . . . . ?
C00E C016 C01W C023 178.5(4) . . . . ?
N2 C017 C01C C00T 57.5(4) . . . . ?
N2 C017 C01C C01P -121.5(4) . . . . ?
C00G C00E C00N N4 73.1(4) . . . . ?
C00G C00E C016 C01W -1.7(5) . . . . ?
C00G C00X C01Z C01W -0.6(5) . . . . ?
C00H N1 C00V C00R 81.0(3) . . . . ?
C00H N1 C01A C01M -158.4(3) . . . . ?
C00H C00J C00K O2 1.9(5) . . . . ?
C00H C00J C00K C013 -176.7(3) . . . . ?
C00H C00J C01G C020 179.2(3) . . . . ?
C00I C00L C00Q C01F -173.4(3) . . . . ?
C00I C00L C00Q C01I 3.2(5) . . . . ?
C00I C00Z C01H C01I 2.2(5) . . . . ?
C00I C00Z C01H C025 -179.0(3) . . . . ?
C00J C00K C013 C01J 175.9(3) . . . . ?
C00J C00K C013 C01Y -3.5(5) . . . . ?
C00J C01G C020 C01Y -1.5(6) . . . . ?
C00J C01G C020 C028 177.4(4) . . . . ?
C00K C00J C01G C020 -0.5(5) . . . . ?
C00K C013 C01Y C020 1.4(6) . . . . ?
C00L C00I C00S N4 70.1(4) . . . . ?
C00L C00I C00Z C01H 0.6(5) . . . . ?
C00L C00Q C01I C01H -0.4(5) . . . . ?
C00M C00R C00V N1 -119.9(3) . . . . ?
C00M C00R C00Y O1 177.4(3) . . . . ?
C00M C00R C00Y C01D -4.0(5) . . . . ?
C00M C015 C018 C01D -2.0(5) . . . . ?
C00N N4 C00S C00I 78.3(3) . . . . ?
C00N N4 C014 C00P -160.4(3) . . . . ?
C00N C00E C00G O4 4.3(4) . . . . ?
C00N C00E C00G C00X -175.3(3) . . . . ?
C00N C00E C016 C01W 177.2(3) . . . . ?
C00O C010 C01E C01X 1.1(6) . . . . ?
C00O C019 C01L C01X 0.8(6) . . . . ?
C00P N5 C00U C010 167.2(3) . . . . ?
C00P N5 C00W C01N 87.5(3) . . . . ?
C00R C00M C015 C018 1.1(5) . . . . ?
C00R C00M C015 C021 -179.1(3) . . . . ?
C00R C00Y C01D C018 3.1(5) . . . . ?
C00R C00Y C01D C01V -175.0(3) . . . . ?
C00S N4 C00N C00E 177.2(2) . . . . ?
C00S N4 C014 C00P 81.5(3) . . . . ?
C00S C00I C00L O5 -12.4(4) . . . . ?
C00S C00I C00L C00Q 165.9(3) . . . . ?
C00S C00I C00Z C01H -168.3(3) . . . . ?
C00T C011 C01R C022 -0.6(5) . . . . ?
C00T C01C C01P C022 -0.9(6) . . . . ?
C00U N5 C00P C014 67.5(3) . . . . ?
C00U N5 C00W C01N -152.3(3) . . . . ?
C00U C010 C01E C01X -178.9(4) . . . . ?
C00V N1 C00H C00J 178.5(3) . . . . ?
C00V N1 C01A C01M 84.0(3) . . . . ?
C00V C00R C00Y O1 -13.0(4) . . . . ?
C00V C00R C00Y C01D 165.7(3) . . . . ?
C00W N5 C00P C014 -171.6(3) . . . . ?
C00W N5 C00U C010 47.7(4) . . . . ?
C00Y C00R C00V N1 70.5(4) . . . . ?
C00Z C00I C00L O5 178.4(3) . . . . ?
C00Z C00I C00L C00Q -3.4(5) . . . . ?
C00Z C00I C00S N4 -120.8(3) . . . . ?
C00Z C01H C01I C00Q -2.3(5) . . . . ?
C010 C00O C019 C01L 0.7(5) . . . . ?
C010 C00O C019 C026 179.4(3) . . . . ?
C010 C01E C01X C01L 0.3(6) . . . . ?
C010 C01E C01X C024 179.0(4) . . . . ?
C011 C00T C01C C017 -177.9(3) . . . . ?
C011 C00T C01C C01P 1.1(5) . . . . ?
C011 C01R C022 C01P 0.9(6) . . . . ?
C011 C01R C022 C027 -179.7(4) . . . . ?
C012 N6 C01N C00W 64.2(4) . . . . ?
C013 C01Y C020 C01G 1.1(6) . . . . ?
C013 C01Y C020 C028 -177.8(4) . . . . ?
C014 N4 C00N C00E 60.2(3) . . . . ?
C014 N4 C00S C00I -162.8(3) . . . . ?
C015 C00M C00R C00V -167.5(3) . . . . ?
C015 C00M C00R C00Y 1.9(5) . . . . ?
C015 C018 C01D C00Y -0.1(5) . . . . ?
C015 C018 C01D C01V 177.9(3) . . . . ?
C016 C00E C00G O4 -176.8(3) . . . . ?
C016 C00E C00G C00X 3.6(4) . . . . ?
C016 C00E C00N N4 -105.8(3) . . . . ?
C016 C01W C01Z C00X 2.4(5) . . . . ?
C017 N2 C01M C01A 63.0(4) . . . . ?
C017 N2 C01Q C01K -153.2(3) . . . . ?
C017 C01C C01P C022 178.1(4) . . . . ?
C019 C00O C010 C00U 178.4(3) . . . . ?
C019 C00O C010 C01E -1.6(5) . . . . ?
C019 C01L C01X C01E -1.3(6) . . . . ?
C019 C01L C01X C024 180.0(4) . . . . ?
C01A N1 C00H C00J 61.7(3) . . . . ?
C01A N1 C00V C00R -160.8(3) . . . . ?
C01B C00X C01Z C01W -179.0(3) . . . . ?
C01C C00T C011 C01R -0.4(5) . . . . ?
C01C C00T C011 C01S 179.5(3) . . . . ?
C01C C01P C022 C01R -0.1(6) . . . . ?
C01C C01P C022 C027 -179.6(4) . . . . ?
C01F C00Q C01I C01H 176.2(3) . . . . ?
C01G C00J C00K O2 -178.3(3) . . . . ?
C01G C00J C00K C013 3.1(5) . . . . ?
C01J C013 C01Y C020 -178.0(4) . . . . ?
C01M N2 C017 C01C 165.7(3) . . . . ?
C01M N2 C01Q C01K 86.4(3) . . . . ?
C01O N3 C01K C01Q 67.0(4) . . . . ?
C01Q N2 C017 C01C 46.2(4) . . . . ?
C01Q N2 C01M C01A -175.8(3) . . . . ?
C01S C011 C01R C022 179.5(4) . . . . ?
C01T N6 C01N C00W -177.8(3) . . . . ?
C01U N3 C01K C01Q -175.8(3) . . . . ?
C021 C015 C018 C01D 178.1(3) . . . . ?
C023 C01W C01Z C00X -177.3(4) . . . . ?
C025 C01H C01I C00Q 178.8(3) . . . . ?
C026 C019 C01L C01X -177.9(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.282 -0.250 -0.351 2771.8 527.0 '10 toluene'
2 -0.614 0.250 -0.416 2771.8 526.6 '10 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
