#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/01/4310120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4310120
loop_
_publ_author_name
'Fanny Bonnet'
'Andrew R. Cowley'
'Philip Mountford'
_publ_contact_author
;
 Dr P. Mountford           
 Chemistry Reaearch Laboratory
 Mansfield Road
 Oxford
 OX1 3TA
 UK
;
_publ_contact_author_email       Philip.Mountford@chem.ox.ac.uk
_publ_contact_author_fax         '+44 1865 285141'
_publ_contact_author_phone       '+44 1865 285140'
_publ_section_title
;
Lanthanide Borohydride Complexes Supported by Diaminobis(phenoxide) Ligands
for the Polymerization of ε-Caprolactone and l- and rac-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9046
_journal_page_last               9055
_journal_paper_doi               10.1021/ic051316g
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C82 H110 Cl2 La2 N6 O4, 3(C6 H6) '
_chemical_formula_sum            'C100 H128 Cl2 La2 N6 O4'
_chemical_formula_weight         1826.87
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             31-07-05
_audit_creation_method           CRYSTALS
_cell_angle_alpha                105.7622(3)
_cell_angle_beta                 106.5123(4)
_cell_angle_gamma                90.6879(3)
_cell_formula_units_Z            2
_cell_length_a                   14.4266(2)
_cell_length_b                   17.2972(2)
_cell_length_c                   22.1531(2)
_cell_measurement_reflns_used    20554
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     5076.90(10)
_computing_cell_refinement
; 
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
KappaCCD software 'Collect' (Nonius, 2000) 
;
_computing_data_reduction
; 
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) 
;
_computing_publication_material
; 
CRYSTALS (Watkin et al, 2001) 
;
_computing_structure_refinement
; 
CRYSTALS (Watkin et al, 2001) 
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
; 
Nonius KappaCCD 
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            84399
_diffrn_reflns_theta_full        27.457
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_min         5.148
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_thermal_history
; 
The material was crystallised at ambient temperature. A suitable crystal 
was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. 
;
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.23
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9678
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         17140
_refine_ls_number_restraints     340
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.039504
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 7.44 0.524 5.80 1.38 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0891
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0762
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              21
_reflns_limit_k_min              -22
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                17140
_reflns_number_total             22982
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic051316gsi20050930_121147.cif
_cod_data_source_block           COMPOUND_4-La
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:
data name '_contact_author_fax' replaced with
'_publ_contact_author_fax' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        5076.90(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C100 H128 Cl2 La2 N6 O4 '
_cod_database_code               4310120
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_disorder_assembly
_atom_site_refinement_disorder_group
La1 La -0.10054(2) 0.102445(19) 0.187396(14) 0.0301 1.0000 Uani . . . . .
La2 La 0.12346(2) 0.288070(17) 0.357762(14) 0.0259 1.0000 Uani . . . . .
Cl1 Cl 0.09977(11) 0.16863(9) 0.23003(7) 0.0404 1.0000 Uani . . . . .
Cl2 Cl -0.08246(10) 0.24938(9) 0.29560(7) 0.0360 1.0000 Uani . . . . .
O1 O -0.0586(3) -0.0194(2) 0.2021(2) 0.0381 1.0000 Uani D U . . .
O2 O -0.2190(4) 0.1685(3) 0.1364(2) 0.0513 1.0000 Uani D U . . .
O3 O 0.2076(3) 0.3783(2) 0.32966(19) 0.0364 1.0000 Uani . . . . .
O4 O 0.1147(3) 0.2351(2) 0.43902(18) 0.0310 1.0000 Uani . . . . .
N1 N -0.0703(5) 0.0852(4) 0.0711(3) 0.0476 1.0000 Uani . . . . .
N2 N -0.2185(5) -0.0143(3) 0.0824(2) 0.0440 1.0000 Uani . . . . .
N3 N -0.2280(4) 0.0727(3) 0.2498(3) 0.0431 1.0000 Uani . . . . .
N4 N 0.0568(4) 0.4277(3) 0.4055(3) 0.0387 1.0000 Uani . . . . .
N5 N 0.2388(4) 0.3872(3) 0.4750(2) 0.0301 1.0000 Uani . . . . .
N6 N 0.2835(4) 0.2083(3) 0.3666(3) 0.0393 1.0000 Uani . . . . .
C1 C -0.0524(8) -0.0993(6) 0.1733(6) 0.0349(14) 0.524(11) Uiso D U P 1 1
C2 C 0.0266(8) -0.1450(6) 0.1928(5) 0.0358(15) 0.524(11) Uiso D U P 1 1
C3 C 0.0234(9) -0.2257(6) 0.1554(5) 0.0361(17) 0.524(11) Uiso D U P 1 1
C4 C -0.0564(9) -0.2623(6) 0.1012(5) 0.0387(16) 0.524(11) Uiso D U P 1 1
C5 C -0.1349(9) -0.2185(6) 0.0853(6) 0.0373(16) 0.524(11) Uiso D U P 1 1
C6 C -0.1356(8) -0.1360(7) 0.1199(7) 0.0380(14) 0.524(11) Uiso D U P 1 1
C7 C 0.1169(8) -0.1071(6) 0.2520(5) 0.0407(17) 0.524(11) Uiso D U P 1 1
C8 C 0.1882(11) -0.1693(8) 0.2657(7) 0.043(2) 0.524(11) Uiso D U P 1 1
C9 C 0.1711(11) -0.0406(9) 0.2370(8) 0.043(2) 0.524(11) Uiso D U P 1 1
C10 C 0.0864(11) -0.0717(8) 0.3139(6) 0.042(2) 0.524(11) Uiso D U P 1 1
C11 C -0.0573(8) -0.3512(6) 0.0603(5) 0.0474(18) 0.524(11) Uiso D U P 1 1
C12 C -0.1381(11) -0.3695(9) -0.0078(7) 0.051(2) 0.524(11) Uiso D U P 1 1
C13 C -0.0821(11) -0.4082(8) 0.0968(7) 0.051(2) 0.524(11) Uiso D U P 1 1
C14 C 0.0445(9) -0.3643(9) 0.0518(7) 0.051(2) 0.524(11) Uiso D U P 1 1
C101 C -0.0755(8) -0.0980(6) 0.1691(6) 0.0322(14) 0.476(11) Uiso D U P 1 2
C102 C -0.0039(8) -0.1483(6) 0.1862(6) 0.0330(15) 0.476(11) Uiso D U P 1 2
C103 C -0.0170(9) -0.2288(6) 0.1498(6) 0.0324(17) 0.476(11) Uiso D U P 1 2
C104 C -0.0989(9) -0.2622(6) 0.0963(6) 0.0373(17) 0.476(11) Uiso D U P 1 2
C105 C -0.1717(9) -0.2122(7) 0.0813(6) 0.0347(17) 0.476(11) Uiso D U P 1 2
C106 C -0.1586(8) -0.1326(7) 0.1174(7) 0.0357(14) 0.476(11) Uiso D U P 1 2
C107 C 0.0864(9) -0.1163(7) 0.2472(5) 0.0364(17) 0.476(11) Uiso D U P 1 2
C108 C 0.0537(11) -0.0810(8) 0.3088(6) 0.037(2) 0.476(11) Uiso D U P 1 2
C109 C 0.1479(11) -0.0506(9) 0.2380(8) 0.039(2) 0.476(11) Uiso D U P 1 2
C110 C 0.1512(11) -0.1834(8) 0.2601(7) 0.039(2) 0.476(11) Uiso D U P 1 2
C111 C -0.1105(9) -0.3533(7) 0.0566(6) 0.0472(19) 0.476(11) Uiso D U P 1 2
C112 C -0.0357(12) -0.4019(9) 0.0912(7) 0.050(2) 0.476(11) Uiso D U P 1 2
C113 C -0.0988(12) -0.3607(10) -0.0118(7) 0.049(2) 0.476(11) Uiso D U P 1 2
C114 C -0.2131(11) -0.3885(10) 0.0504(8) 0.054(2) 0.476(11) Uiso D U P 1 2
C15 C -0.2699(9) 0.1553(6) 0.0709(5) 0.0390(15) 0.522(11) Uiso D U P 2 1
C16 C -0.2816(9) 0.2184(7) 0.0411(5) 0.0414(16) 0.522(11) Uiso D U P 2 1
C17 C -0.3382(9) 0.2020(7) -0.0243(6) 0.0387(17) 0.522(11) Uiso D U P 2 1
C18 C -0.3836(9) 0.1255(7) -0.0620(5) 0.0395(17) 0.522(11) Uiso D U P 2 1
C19 C -0.3716(9) 0.0633(7) -0.0337(5) 0.0368(17) 0.522(11) Uiso D U P 2 1
C20 C -0.3145(9) 0.0786(6) 0.0319(5) 0.0367(15) 0.522(11) Uiso D U P 2 1
C21 C -0.2340(8) 0.3056(7) 0.0807(6) 0.0471(18) 0.522(11) Uiso D U P 2 1
C22 C -0.2669(11) 0.3353(9) 0.1426(8) 0.050(2) 0.522(11) Uiso D U P 2 1
C23 C -0.1235(9) 0.3047(9) 0.0980(8) 0.049(2) 0.522(11) Uiso D U P 2 1
C24 C -0.2622(11) 0.3670(9) 0.0411(8) 0.052(2) 0.522(11) Uiso D U P 2 1
C25 C -0.4438(8) 0.1125(7) -0.1344(6) 0.0480(19) 0.522(11) Uiso D U P 2 1
C26 C -0.5244(10) 0.1682(10) -0.1387(8) 0.054(2) 0.522(11) Uiso D U P 2 1
C27 C -0.3766(12) 0.1294(11) -0.1709(8) 0.061(4) 0.522(11) Uiso D . P 2 1
C28 C -0.4897(10) 0.0244(8) -0.1657(7) 0.051(2) 0.522(11) Uiso D U P 2 1
C115 C -0.2842(9) 0.1707(7) 0.0817(5) 0.0386(15) 0.478(11) Uiso D U P 2 2
C116 C -0.2942(10) 0.2397(7) 0.0589(6) 0.0414(17) 0.478(11) Uiso D U P 2 2
C117 C -0.3469(11) 0.2328(8) -0.0054(6) 0.0441(19) 0.478(11) Uiso D U P 2 2
C118 C -0.3912(10) 0.1582(8) -0.0494(6) 0.0444(18) 0.478(11) Uiso D U P 2 2
C119 C -0.3844(11) 0.0901(8) -0.0265(6) 0.0432(18) 0.478(11) Uiso D U P 2 2
C120 C -0.3283(11) 0.0954(7) 0.0391(6) 0.0413(16) 0.478(11) Uiso D U P 2 2
C121 C -0.2485(9) 0.3243(7) 0.1058(7) 0.043(2) 0.478(11) Uiso D U P 2 2
C122 C -0.2869(14) 0.3416(11) 0.1657(10) 0.061(5) 0.478(11) Uiso D . P 2 2
C123 C -0.1377(13) 0.3274(10) 0.1256(9) 0.052(4) 0.478(11) Uiso D . P 2 2
C124 C -0.2795(15) 0.3910(13) 0.0694(11) 0.069(5) 0.478(11) Uiso D . P 2 2
C125 C -0.4497(10) 0.1537(9) -0.1217(6) 0.047(2) 0.478(11) Uiso D U P 2 2
C126 C -0.5298(16) 0.2124(14) -0.1203(10) 0.072(5) 0.478(11) Uiso D . P 2 2
C127 C -0.3807(15) 0.1803(14) -0.1561(10) 0.073(5) 0.478(11) Uiso D . P 2 2
C128 C -0.4984(14) 0.0704(13) -0.1608(9) 0.063(5) 0.478(11) Uiso D . P 2 2
C29 C -0.2337(5) -0.0871(4) 0.1033(3) 0.0393 1.0000 Uani D U . . .
C30 C -0.3161(5) 0.0174(4) 0.0643(3) 0.0464 1.0000 Uani D U . . .
C31 C -0.1819(6) -0.0376(4) 0.0244(3) 0.0482 1.0000 Uani . . . . .
C32 C -0.1267(6) 0.0322(5) 0.0164(3) 0.0504 1.0000 Uani . . . . .
C33 C -0.1284(8) 0.0370(6) -0.0467(4) 0.0731 1.0000 Uani . . . . .
C34 C -0.0727(8) 0.0967(7) -0.0517(4) 0.0786 1.0000 Uani . . . . .
C35 C -0.0145(8) 0.1526(6) 0.0041(5) 0.0726 1.0000 Uani . . . . .
C36 C -0.0132(6) 0.1441(5) 0.0649(4) 0.0581 1.0000 Uani . . . . .
C37 C -0.2904(6) 0.1273(5) 0.2626(4) 0.0556 1.0000 Uani . . . . .
C38 C -0.3418(6) 0.1282(6) 0.3062(5) 0.0662 1.0000 Uani . . . . .
C39 C -0.3313(6) 0.0666(7) 0.3367(4) 0.0720 1.0000 Uani . . . . .
C40 C -0.2701(6) 0.0084(6) 0.3225(4) 0.0574 1.0000 Uani . . . . .
C41 C -0.2199(5) 0.0131(4) 0.2791(3) 0.0427 1.0000 Uani . . . . .
C42 C 0.2464(4) 0.4545(4) 0.3552(3) 0.0330 1.0000 Uani . . . . .
C43 C 0.2343(5) 0.5114(4) 0.3177(3) 0.0405 1.0000 Uani . . . . .
C44 C 0.2755(5) 0.5902(4) 0.3500(3) 0.0422 1.0000 Uani . . . . .
C45 C 0.3268(5) 0.6178(4) 0.4161(3) 0.0385 1.0000 Uani D . . . .
C46 C 0.3409(4) 0.5618(4) 0.4514(3) 0.0357 1.0000 Uani . . . . .
C47 C 0.3015(4) 0.4819(4) 0.4221(3) 0.0338 1.0000 Uani . . . . .
C48 C 0.1798(7) 0.4846(5) 0.2436(4) 0.0614 1.0000 Uani . . . . .
C49 C 0.0738(8) 0.4617(7) 0.2331(5) 0.0803 1.0000 Uani . . . . .
C50 C 0.2285(10) 0.4146(6) 0.2084(4) 0.0827 1.0000 Uani . . . . .
C51 C 0.1850(9) 0.5537(6) 0.2123(5) 0.0852 1.0000 Uani . . . . .
C52 C 0.3691(5) 0.7064(4) 0.4486(4) 0.0548 1.0000 Uani D U . . .
C53 C 0.4783(9) 0.7091(9) 0.4663(7) 0.059(3) 0.581(10) Uiso D U P 3 1
C54 C 0.3374(11) 0.7588(9) 0.4008(7) 0.064(3) 0.581(10) Uiso D U P 3 1
C55 C 0.3376(13) 0.7423(11) 0.5105(8) 0.080(4) 0.581(10) Uiso D U P 3 1
C153 C 0.2853(13) 0.7587(11) 0.4407(10) 0.062(3) 0.419(10) Uiso D U P 3 2
C154 C 0.4268(15) 0.7207(13) 0.5223(8) 0.071(4) 0.419(10) Uiso D U P 3 2
C155 C 0.4391(14) 0.7273(13) 0.4134(10) 0.071(4) 0.419(10) Uiso D U P 3 2
C56 C 0.1301(4) 0.2486(3) 0.5036(3) 0.0288 1.0000 Uani . . . . .
C57 C 0.0675(4) 0.2103(3) 0.5292(3) 0.0293 1.0000 Uani . . . . .
C58 C 0.0910(5) 0.2275(4) 0.5968(3) 0.0353 1.0000 Uani . . . . .
C59 C 0.1688(5) 0.2811(4) 0.6417(3) 0.0369 1.0000 Uani . . . . .
C60 C 0.2264(5) 0.3189(3) 0.6153(3) 0.0343 1.0000 Uani . . . . .
C61 C 0.2087(4) 0.3028(3) 0.5474(3) 0.0300 1.0000 Uani . . . . .
C62 C -0.0226(5) 0.1547(4) 0.4827(3) 0.0368 1.0000 Uani . . . . .
C63 C -0.0939(5) 0.2039(4) 0.4459(3) 0.0417 1.0000 Uani . . . . .
C64 C -0.0766(6) 0.1174(5) 0.5203(4) 0.0577 1.0000 Uani . . . . .
C65 C 0.0051(6) 0.0858(4) 0.4333(4) 0.0529 1.0000 Uani . . . . .
C66 C 0.1882(7) 0.2946(5) 0.7160(3) 0.0541 1.0000 Uani . . . . .
C67 C 0.2644(14) 0.3603(9) 0.7564(4) 0.1396 1.0000 Uani . . . . .
C68 C 0.2056(10) 0.2140(6) 0.7322(5) 0.0828 1.0000 Uani . . . . .
C69 C 0.0927(12) 0.3188(8) 0.7326(5) 0.0983 1.0000 Uani . . . . .
C70 C 0.3240(4) 0.4208(4) 0.4605(3) 0.0327 1.0000 Uani . . . . .
C71 C 0.2807(5) 0.3390(4) 0.5215(3) 0.0352 1.0000 Uani . . . . .
C72 C 0.1894(5) 0.4534(3) 0.5067(3) 0.0327 1.0000 Uani . . . . .
C73 C 0.1112(5) 0.4830(3) 0.4596(3) 0.0316 1.0000 Uani . . . . .
C74 C 0.0939(5) 0.5638(4) 0.4739(3) 0.0413 1.0000 Uani . . . . .
C75 C 0.0154(6) 0.5886(4) 0.4333(4) 0.0503 1.0000 Uani . . . . .
C76 C -0.0427(6) 0.5307(4) 0.3775(4) 0.0490 1.0000 Uani . . . . .
C77 C -0.0184(5) 0.4524(4) 0.3653(3) 0.0451 1.0000 Uani . . . . .
C78 C 0.3353(5) 0.2122(6) 0.3260(4) 0.0545 1.0000 Uani . . . . .
C79 C 0.3991(6) 0.1560(7) 0.3116(5) 0.0729 1.0000 Uani . . . . .
C80 C 0.4125(6) 0.0951(7) 0.3413(6) 0.0741 1.0000 Uani . . . . .
C81 C 0.3610(6) 0.0926(5) 0.3843(5) 0.0602 1.0000 Uani . . . . .
C82 C 0.2973(5) 0.1484(4) 0.3953(4) 0.0446 1.0000 Uani . . . . .
C83 C -0.3264(10) 0.0041(12) 0.4922(9) 0.1167 1.0000 Uani . . . . .
C84 C -0.4181(8) -0.0004(8) 0.4576(7) 0.0823 1.0000 Uani . . . . .
C85 C -0.4708(8) -0.0586(7) 0.4074(7) 0.0843 1.0000 Uani . . . . .
C86 C -0.4138(19) -0.1353(11) 0.3829(8) 0.1541 1.0000 Uani . . . . .
C87 C -0.3120(8) -0.1200(7) 0.4286(7) 0.0781 1.0000 Uani . . . . .
C88 C -0.2815(12) -0.0537(8) 0.4769(8) 0.1031 1.0000 Uani . . . . .
C89 C -0.3184(11) -0.2388(9) -0.1143(7) 0.130(4) 0.792(16) Uiso D U P 4 1
C90 C -0.3243(11) -0.1844(10) -0.1481(6) 0.130(4) 0.792(16) Uiso D U P 4 1
C91 C -0.3973(12) -0.1363(9) -0.1487(6) 0.130(4) 0.792(16) Uiso D U P 4 1
C92 C -0.4653(11) -0.1437(9) -0.1171(7) 0.128(4) 0.792(16) Uiso D U P 4 1
C93 C -0.4612(12) -0.1965(10) -0.0832(6) 0.128(4) 0.792(16) Uiso D U P 4 1
C94 C -0.3870(13) -0.2469(9) -0.0825(6) 0.130(4) 0.792(16) Uiso D U P 4 1
C189 C -0.3598(16) -0.2718(9) -0.1055(14) 0.068(7) 0.208(16) Uiso D U P 4 2
C190 C -0.3940(18) -0.2510(10) -0.1644(13) 0.068(7) 0.208(16) Uiso D U P 4 2
C191 C -0.4758(18) -0.2098(10) -0.1761(12) 0.068(7) 0.208(16) Uiso D U P 4 2
C192 C -0.5229(16) -0.1878(9) -0.1290(14) 0.067(7) 0.208(16) Uiso D U P 4 2
C193 C -0.4892(18) -0.2069(11) -0.0701(13) 0.067(7) 0.208(16) Uiso D U P 4 2
C194 C -0.4094(19) -0.2496(11) -0.0583(12) 0.068(7) 0.208(16) Uiso D U P 4 2
C95 C 0.3300(12) 0.6102(11) 0.6830(7) 0.128(5) 0.65(3) Uiso D U P 5 1
C96 C 0.3769(14) 0.6386(10) 0.6476(7) 0.127(5) 0.65(3) Uiso D U P 5 1
C97 C 0.4554(14) 0.6023(11) 0.6332(6) 0.126(5) 0.65(3) Uiso D U P 5 1
C98 C 0.4883(12) 0.5375(11) 0.6534(7) 0.125(5) 0.65(3) Uiso D U P 5 1
C99 C 0.4382(14) 0.5094(10) 0.6892(7) 0.127(5) 0.65(3) Uiso D U P 5 1
C100 C 0.3601(13) 0.5463(11) 0.7039(6) 0.128(5) 0.65(3) Uiso D U P 5 1
C195 C 0.387(2) 0.652(3) 0.7059(19) 0.172(14) 0.35(3) Uiso D U P 5 2
C196 C 0.444(3) 0.652(3) 0.6654(17) 0.172(14) 0.35(3) Uiso D U P 5 2
C197 C 0.502(2) 0.590(3) 0.6522(13) 0.172(14) 0.35(3) Uiso D U P 5 2
C198 C 0.501(2) 0.527(3) 0.6784(19) 0.172(14) 0.35(3) Uiso D U P 5 2
C199 C 0.444(3) 0.526(3) 0.7193(17) 0.172(14) 0.35(3) Uiso D U P 5 2
C200 C 0.386(2) 0.588(3) 0.7329(13) 0.172(14) 0.35(3) Uiso D U P 5 2
H31 H 0.0795 -0.2575 0.1679 0.0433 0.524 Uiso . . . 1 1
H51 H -0.1934 -0.2458 0.0481 0.0447 0.524 Uiso . . . 1 1
H81 H 0.2455 -0.1427 0.3043 0.0519 0.524 Uiso . . . 1 1
H82 H 0.1553 -0.2135 0.2756 0.0519 0.524 Uiso . . . 1 1
H83 H 0.2104 -0.1924 0.2263 0.0519 0.524 Uiso . . . 1 1
H91 H 0.2295 -0.0160 0.2753 0.0518 0.524 Uiso . . . 1 1
H92 H 0.1920 -0.0647 0.1971 0.0518 0.524 Uiso . . . 1 1
H93 H 0.1270 0.0020 0.2288 0.0518 0.524 Uiso . . . 1 1
H101 H 0.1454 -0.0474 0.3519 0.0503 0.524 Uiso . . . 1 1
H102 H 0.0523 -0.1155 0.3236 0.0503 0.524 Uiso . . . 1 1
H103 H 0.0417 -0.0291 0.3068 0.0503 0.524 Uiso . . . 1 1
H121 H -0.1382 -0.4266 -0.0338 0.0607 0.524 Uiso . . . 1 1
H122 H -0.2029 -0.3611 -0.0005 0.0607 0.524 Uiso . . . 1 1
H123 H -0.1245 -0.3323 -0.0325 0.0607 0.524 Uiso . . . 1 1
H131 H -0.0828 -0.4654 0.0706 0.0612 0.524 Uiso . . . 1 1
H132 H -0.0322 -0.3975 0.1407 0.0612 0.524 Uiso . . . 1 1
H133 H -0.1476 -0.3989 0.1029 0.0612 0.524 Uiso . . . 1 1
H141 H 0.0448 -0.4213 0.0256 0.0610 0.524 Uiso . . . 1 1
H142 H 0.0937 -0.3536 0.0960 0.0610 0.524 Uiso . . . 1 1
H143 H 0.0609 -0.3266 0.0284 0.0610 0.524 Uiso . . . 1 1
H1031 H 0.0345 -0.2646 0.1624 0.0388 0.476 Uiso . . . 1 2
H1051 H -0.2328 -0.2341 0.0445 0.0416 0.476 Uiso . . . 1 2
H1081 H 0.1121 -0.0604 0.3480 0.0439 0.476 Uiso . . . 1 2
H1082 H 0.0145 -0.1241 0.3158 0.0439 0.476 Uiso . . . 1 2
H1083 H 0.0132 -0.0356 0.3025 0.0439 0.476 Uiso . . . 1 2
H1091 H 0.2057 -0.0308 0.2778 0.0465 0.476 Uiso . . . 1 2
H1092 H 0.1083 -0.0048 0.2317 0.0465 0.476 Uiso . . . 1 2
H1093 H 0.1702 -0.0733 0.1985 0.0465 0.476 Uiso . . . 1 2
H1101 H 0.2084 -0.1604 0.2997 0.0468 0.476 Uiso . . . 1 2
H1102 H 0.1131 -0.2265 0.2678 0.0468 0.476 Uiso . . . 1 2
H1103 H 0.1743 -0.2071 0.2211 0.0468 0.476 Uiso . . . 1 2
H1121 H -0.0462 -0.4595 0.0639 0.0605 0.476 Uiso . . . 1 2
H1122 H -0.0437 -0.3986 0.1352 0.0605 0.476 Uiso . . . 1 2
H1123 H 0.0313 -0.3791 0.0970 0.0605 0.476 Uiso . . . 1 2
H1131 H -0.1062 -0.4190 -0.0373 0.0587 0.476 Uiso . . . 1 2
H1132 H -0.1497 -0.3320 -0.0359 0.0587 0.476 Uiso . . . 1 2
H1133 H -0.0330 -0.3359 -0.0066 0.0587 0.476 Uiso . . . 1 2
H1141 H -0.2231 -0.4470 0.0251 0.0644 0.476 Uiso . . . 1 2
H1142 H -0.2193 -0.3825 0.0952 0.0644 0.476 Uiso . . . 1 2
H1143 H -0.2631 -0.3587 0.0267 0.0644 0.476 Uiso . . . 1 2
H171 H -0.3465 0.2470 -0.0451 0.0465 0.522 Uiso . . . 2 1
H191 H -0.4031 0.0077 -0.0597 0.0441 0.522 Uiso . . . 2 1
H221 H -0.2360 0.3912 0.1677 0.0594 0.522 Uiso . . . 2 1
H222 H -0.3392 0.3355 0.1295 0.0594 0.522 Uiso . . . 2 1
H223 H -0.2470 0.2985 0.1709 0.0594 0.522 Uiso . . . 2 1
H231 H -0.0917 0.3602 0.1235 0.0589 0.522 Uiso . . . 2 1
H232 H -0.1021 0.2668 0.1252 0.0589 0.522 Uiso . . . 2 1
H233 H -0.1045 0.2864 0.0567 0.0589 0.522 Uiso . . . 2 1
H241 H -0.2298 0.4217 0.0686 0.0628 0.522 Uiso . . . 2 1
H242 H -0.3343 0.3688 0.0282 0.0628 0.522 Uiso . . . 2 1
H243 H -0.2408 0.3504 0.0006 0.0628 0.522 Uiso . . . 2 1
H261 H -0.5627 0.1592 -0.1858 0.0643 0.522 Uiso . . . 2 1
H262 H -0.5681 0.1566 -0.1137 0.0643 0.522 Uiso . . . 2 1
H263 H -0.4954 0.2256 -0.1194 0.0643 0.522 Uiso . . . 2 1
H271 H -0.4140 0.1214 -0.2180 0.0734 0.522 Uiso . . . 2 1
H272 H -0.3464 0.1864 -0.1509 0.0734 0.522 Uiso . . . 2 1
H273 H -0.3245 0.0917 -0.1681 0.0734 0.522 Uiso . . . 2 1
H281 H -0.5283 0.0170 -0.2125 0.0617 0.522 Uiso . . . 2 1
H282 H -0.5333 0.0121 -0.1409 0.0617 0.522 Uiso . . . 2 1
H283 H -0.4372 -0.0129 -0.1640 0.0617 0.522 Uiso . . . 2 1
H1171 H -0.3537 0.2822 -0.0208 0.0530 0.478 Uiso . . . 2 2
H1191 H -0.4193 0.0371 -0.0563 0.0519 0.478 Uiso . . . 2 2
H1221 H -0.2581 0.3959 0.1964 0.0728 0.478 Uiso . . . 2 2
H1222 H -0.3593 0.3407 0.1508 0.0728 0.478 Uiso . . . 2 2
H1223 H -0.2683 0.2994 0.1890 0.0728 0.478 Uiso . . . 2 2
H1231 H -0.1091 0.3820 0.1558 0.0622 0.478 Uiso . . . 2 2
H1232 H -0.1157 0.3167 0.0855 0.0622 0.478 Uiso . . . 2 2
H1233 H -0.1160 0.2855 0.1487 0.0622 0.478 Uiso . . . 2 2
H1241 H -0.2499 0.4453 0.0998 0.0833 0.478 Uiso . . . 2 2
H1242 H -0.3519 0.3903 0.0557 0.0833 0.478 Uiso . . . 2 2
H1243 H -0.2563 0.3797 0.0297 0.0833 0.478 Uiso . . . 2 2
H1261 H -0.5678 0.2101 -0.1663 0.0866 0.478 Uiso . . . 2 2
H1262 H -0.5743 0.1965 -0.0974 0.0866 0.478 Uiso . . . 2 2
H1263 H -0.4991 0.2686 -0.0962 0.0866 0.478 Uiso . . . 2 2
H1271 H -0.4180 0.1774 -0.2023 0.0876 0.478 Uiso . . . 2 2
H1272 H -0.3518 0.2370 -0.1318 0.0876 0.478 Uiso . . . 2 2
H1273 H -0.3276 0.1437 -0.1563 0.0876 0.478 Uiso . . . 2 2
H1281 H -0.5348 0.0707 -0.2065 0.0752 0.478 Uiso . . . 2 2
H1282 H -0.5447 0.0541 -0.1394 0.0752 0.478 Uiso . . . 2 2
H1283 H -0.4482 0.0312 -0.1624 0.0752 0.478 Uiso . . . 2 2
H291 H -0.2551 -0.0697 0.1437 0.0468 1.0000 Uiso . . . . .
H292 H -0.2860 -0.1250 0.0672 0.0468 1.0000 Uiso . . . . .
H301 H -0.3347 0.0409 0.1053 0.0553 1.0000 Uiso . . . . .
H302 H -0.3652 -0.0282 0.0343 0.0553 1.0000 Uiso . . . . .
H311 H -0.2385 -0.0587 -0.0160 0.0544 1.0000 Uiso . . . . .
H312 H -0.1376 -0.0809 0.0294 0.0544 1.0000 Uiso . . . . .
H331 H -0.1705 -0.0034 -0.0871 0.0804 1.0000 Uiso . . . . .
H341 H -0.0736 0.1005 -0.0961 0.0989 1.0000 Uiso . . . . .
H351 H 0.0257 0.1979 0.0008 0.0926 1.0000 Uiso . . . . .
H361 H 0.0312 0.1826 0.1055 0.0701 1.0000 Uiso . . . . .
H371 H -0.2999 0.1698 0.2391 0.0682 1.0000 Uiso . . . . .
H381 H -0.3853 0.1715 0.3158 0.0766 1.0000 Uiso . . . . .
H391 H -0.3679 0.0647 0.3686 0.0876 1.0000 Uiso . . . . .
H401 H -0.2622 -0.0366 0.3434 0.0691 1.0000 Uiso . . . . .
H411 H -0.1757 -0.0294 0.2689 0.0528 1.0000 Uiso . . . . .
H441 H 0.2674 0.6298 0.3237 0.0499 1.0000 Uiso . . . . .
H461 H 0.3801 0.5790 0.4989 0.0408 1.0000 Uiso . . . . .
H491 H 0.0386 0.4444 0.1849 0.0897 1.0000 Uiso . . . . .
H492 H 0.0448 0.5093 0.2553 0.0897 1.0000 Uiso . . . . .
H493 H 0.0678 0.4163 0.2520 0.0897 1.0000 Uiso . . . . .
H501 H 0.1931 0.3973 0.1603 0.0962 1.0000 Uiso . . . . .
H502 H 0.2976 0.4331 0.2152 0.0962 1.0000 Uiso . . . . .
H503 H 0.2264 0.3681 0.2268 0.0962 1.0000 Uiso . . . . .
H511 H 0.1491 0.5347 0.1643 0.0971 1.0000 Uiso . . . . .
H512 H 0.1549 0.6009 0.2340 0.0971 1.0000 Uiso . . . . .
H513 H 0.2545 0.5702 0.2183 0.0971 1.0000 Uiso . . . . .
H531 H 0.5074 0.7663 0.4875 0.0707 0.581 Uiso . . . 3 1
H532 H 0.5023 0.6764 0.4975 0.0707 0.581 Uiso . . . 3 1
H533 H 0.4978 0.6865 0.4256 0.0707 0.581 Uiso . . . 3 1
H541 H 0.3663 0.8157 0.4237 0.0770 0.581 Uiso . . . 3 1
H542 H 0.2650 0.7572 0.3864 0.0770 0.581 Uiso . . . 3 1
H543 H 0.3606 0.7371 0.3616 0.0770 0.581 Uiso . . . 3 1
H551 H 0.3656 0.7998 0.5310 0.0963 0.581 Uiso . . . 3 1
H552 H 0.3615 0.7107 0.5426 0.0963 0.581 Uiso . . . 3 1
H553 H 0.2651 0.7397 0.4980 0.0963 0.581 Uiso . . . 3 1
H1531 H 0.3109 0.8168 0.4615 0.0738 0.419 Uiso . . . 3 2
H1532 H 0.2387 0.7441 0.4626 0.0738 0.419 Uiso . . . 3 2
H1533 H 0.2513 0.7498 0.3929 0.0738 0.419 Uiso . . . 3 2
H1541 H 0.4535 0.7786 0.5422 0.0853 0.419 Uiso . . . 3 2
H1542 H 0.3826 0.7071 0.5462 0.0853 0.419 Uiso . . . 3 2
H1543 H 0.4816 0.6856 0.5258 0.0853 0.419 Uiso . . . 3 2
H1551 H 0.4669 0.7849 0.4343 0.0847 0.419 Uiso . . . 3 2
H1552 H 0.4929 0.6913 0.4170 0.0847 0.419 Uiso . . . 3 2
H1553 H 0.4033 0.7194 0.3661 0.0847 0.419 Uiso . . . 3 2
H581 H 0.0490 0.1994 0.6149 0.0470 1.0000 Uiso . . . . .
H601 H 0.2822 0.3587 0.6457 0.0399 1.0000 Uiso . . . . .
H631 H -0.1527 0.1677 0.4155 0.0495 1.0000 Uiso . . . . .
H632 H -0.1135 0.2479 0.4784 0.0495 1.0000 Uiso . . . . .
H633 H -0.0617 0.2281 0.4200 0.0495 1.0000 Uiso . . . . .
H641 H -0.1348 0.0816 0.4885 0.0714 1.0000 Uiso . . . . .
H642 H -0.0978 0.1614 0.5519 0.0714 1.0000 Uiso . . . . .
H643 H -0.0322 0.0850 0.5450 0.0714 1.0000 Uiso . . . . .
H651 H -0.0547 0.0504 0.4035 0.0588 1.0000 Uiso . . . . .
H652 H 0.0505 0.0534 0.4574 0.0588 1.0000 Uiso . . . . .
H653 H 0.0376 0.1085 0.4067 0.0588 1.0000 Uiso . . . . .
H671 H 0.2737 0.3662 0.8040 0.1537 1.0000 Uiso . . . . .
H672 H 0.2448 0.4119 0.7465 0.1537 1.0000 Uiso . . . . .
H673 H 0.3266 0.3475 0.7461 0.1537 1.0000 Uiso . . . . .
H681 H 0.2182 0.2229 0.7805 0.1009 1.0000 Uiso . . . . .
H682 H 0.2631 0.1921 0.7192 0.1009 1.0000 Uiso . . . . .
H683 H 0.1469 0.1747 0.7076 0.1009 1.0000 Uiso . . . . .
H691 H 0.1031 0.3280 0.7807 0.1212 1.0000 Uiso . . . . .
H692 H 0.0742 0.3694 0.7207 0.1212 1.0000 Uiso . . . . .
H693 H 0.0396 0.2744 0.7071 0.1212 1.0000 Uiso . . . . .
H701 H 0.3741 0.4474 0.5034 0.0393 1.0000 Uiso . . . . .
H702 H 0.3511 0.3747 0.4347 0.0393 1.0000 Uiso . . . . .
H711 H 0.3314 0.3751 0.5600 0.0414 1.0000 Uiso . . . . .
H712 H 0.3115 0.2936 0.4981 0.0414 1.0000 Uiso . . . . .
H721 H 0.2392 0.4997 0.5337 0.0385 1.0000 Uiso . . . . .
H722 H 0.1593 0.4337 0.5359 0.0385 1.0000 Uiso . . . . .
H741 H 0.1381 0.6040 0.5135 0.0487 1.0000 Uiso . . . . .
H751 H 0.0008 0.6463 0.4436 0.0608 1.0000 Uiso . . . . .
H761 H -0.1007 0.5457 0.3471 0.0601 1.0000 Uiso . . . . .
H771 H -0.0586 0.4116 0.3244 0.0508 1.0000 Uiso . . . . .
H781 H 0.3277 0.2573 0.3053 0.0710 1.0000 Uiso . . . . .
H791 H 0.4351 0.1597 0.2799 0.0960 1.0000 Uiso . . . . .
H801 H 0.4583 0.0538 0.3318 0.0888 1.0000 Uiso . . . . .
H811 H 0.3703 0.0499 0.4076 0.0757 1.0000 Uiso . . . . .
H821 H 0.2593 0.1446 0.4260 0.0533 1.0000 Uiso . . . . .
H831 H -0.2948 0.0530 0.5294 0.1530 1.0000 Uiso . . . . .
H841 H -0.4529 0.0477 0.4718 0.1084 1.0000 Uiso . . . . .
H851 H -0.5412 -0.0558 0.3857 0.1096 1.0000 Uiso . . . . .
H861 H -0.4414 -0.1839 0.3444 0.1940 1.0000 Uiso . . . . .
H871 H -0.2659 -0.1619 0.4218 0.1159 1.0000 Uiso . . . . .
H881 H -0.2127 -0.0499 0.5049 0.1404 1.0000 Uiso . . . . .
H891 H -0.2638 -0.2740 -0.1118 0.1559 0.792 Uiso . . . 4 1
H901 H -0.2763 -0.1798 -0.1721 0.1562 0.792 Uiso . . . 4 1
H911 H -0.4022 -0.0943 -0.1726 0.1558 0.792 Uiso . . . 4 1
H921 H -0.5194 -0.1080 -0.1200 0.1540 0.792 Uiso . . . 4 1
H931 H -0.5094 -0.1999 -0.0590 0.1536 0.792 Uiso . . . 4 1
H941 H -0.3828 -0.2893 -0.0591 0.1560 0.792 Uiso . . . 4 1
H1891 H -0.3010 -0.3020 -0.0973 0.0811 0.208 Uiso . . . 4 2
H1901 H -0.3589 -0.2661 -0.1983 0.0816 0.208 Uiso . . . 4 2
H1911 H -0.5004 -0.1960 -0.2185 0.0813 0.208 Uiso . . . 4 2
H1921 H -0.5819 -0.1579 -0.1373 0.0806 0.208 Uiso . . . 4 2
H1931 H -0.5233 -0.1894 -0.0358 0.0809 0.208 Uiso . . . 4 2
H1941 H -0.3869 -0.2647 -0.0163 0.0811 0.208 Uiso . . . 4 2
H951 H 0.2730 0.6366 0.6936 0.1534 0.65 Uiso . . . 5 1
H961 H 0.3546 0.6861 0.6317 0.1524 0.65 Uiso . . . 5 1
H971 H 0.4895 0.6242 0.6070 0.1513 0.65 Uiso . . . 5 1
H981 H 0.5456 0.5116 0.6429 0.1496 0.65 Uiso . . . 5 1
H991 H 0.4591 0.4614 0.7047 0.1526 0.65 Uiso . . . 5 1
H1001 H 0.3256 0.5254 0.7303 0.1535 0.65 Uiso . . . 5 1
H1951 H 0.3462 0.6971 0.7157 0.2059 0.35 Uiso . . . 5 2
H1961 H 0.4442 0.6978 0.6455 0.2063 0.35 Uiso . . . 5 2
H1971 H 0.5436 0.5910 0.6233 0.2062 0.35 Uiso . . . 5 2
H1981 H 0.5421 0.4820 0.6683 0.2063 0.35 Uiso . . . 5 2
H1991 H 0.4438 0.4805 0.7389 0.2067 0.35 Uiso . . . 5 2
H2001 H 0.3445 0.5873 0.7619 0.2066 0.35 Uiso . . . 5 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'La  ' -0.2871 2.4523 20.5780 2.9482 19.5990 0.2445 11.3727 18.7726 3.2872
133.1240 2.1468 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 . La1 . N2 . 83.93(16) yes
N3 . La1 . N1 . 145.54(17) yes
N2 . La1 . N1 . 63.24(16) yes
N3 . La1 . O2 . 85.33(19) yes
N2 . La1 . O2 . 74.72(18) yes
N1 . La1 . O2 . 76.6(2) yes
N3 . La1 . O1 . 79.32(17) yes
N2 . La1 . O1 . 72.81(17) yes
N1 . La1 . O1 . 99.22(18) yes
O2 . La1 . O1 . 145.26(16) yes
N3 . La1 . Cl2 . 74.59(12) yes
N2 . La1 . Cl2 . 148.45(14) yes
N1 . La1 . Cl2 . 129.33(13) yes
O2 . La1 . Cl2 . 80.65(13) yes
O1 . La1 . Cl2 . 123.80(11) yes
N3 . La1 . Cl1 . 134.53(13) yes
N2 . La1 . Cl1 . 136.39(13) yes
N1 . La1 . Cl1 . 79.78(13) yes
O2 . La1 . Cl1 . 119.92(13) yes
O1 . La1 . Cl1 . 92.46(12) yes
Cl2 . La1 . Cl1 . 73.53(4) yes
N6 . La2 . N5 . 81.81(16) yes
N6 . La2 . N4 . 143.87(17) yes
N5 . La2 . N4 . 63.41(16) yes
N6 . La2 . O4 . 81.54(16) yes
N5 . La2 . O4 . 71.54(14) yes
N4 . La2 . O4 . 95.52(15) yes
N6 . La2 . O3 . 85.07(17) yes
N5 . La2 . O3 . 75.06(14) yes
N4 . La2 . O3 . 77.16(16) yes
O4 . La2 . O3 . 145.40(14) yes
N6 . La2 . Cl2 . 136.78(12) yes
N5 . La2 . Cl2 . 135.57(11) yes
N4 . La2 . Cl2 . 78.95(12) yes
O4 . La2 . Cl2 . 90.61(11) yes
O3 . La2 . Cl2 . 120.19(11) yes
N6 . La2 . Cl1 . 71.70(12) yes
N5 . La2 . Cl1 . 150.94(11) yes
N4 . La2 . Cl1 . 138.62(12) yes
O4 . La2 . Cl1 . 114.76(10) yes
O3 . La2 . Cl1 . 90.64(10) yes
Cl2 . La2 . Cl1 . 73.48(4) yes
La1 . Cl1 . La2 . 104.48(5) yes
La2 . Cl2 . La1 . 104.91(5) yes
C1 . O1 . La1 . 147.2(6) yes
C101 . O1 . La1 . 139.8(6) yes
C15 . O2 . La1 . 131.6(6) yes
C115 . O2 . La1 . 147.9(7) yes
C42 . O3 . La2 . 137.6(4) yes
C56 . O4 . La2 . 146.3(3) yes
C36 . N1 . C32 . 118.3(6) yes
C36 . N1 . La1 . 118.4(5) yes
C32 . N1 . La1 . 121.3(4) yes
C31 . N2 . C30 . 110.1(5) yes
C31 . N2 . C29 . 109.5(5) yes
C30 . N2 . C29 . 106.4(5) yes
C31 . N2 . La1 . 114.3(4) yes
C30 . N2 . La1 . 106.9(4) yes
C29 . N2 . La1 . 109.3(4) yes
C41 . N3 . C37 . 117.5(6) yes
C41 . N3 . La1 . 122.4(5) yes
C37 . N3 . La1 . 119.0(5) yes
C77 . N4 . C73 . 117.8(5) yes
C77 . N4 . La2 . 118.3(4) yes
C73 . N4 . La2 . 121.0(4) yes
C72 . N5 . C71 . 109.8(4) yes
C72 . N5 . C70 . 110.4(4) yes
C71 . N5 . C70 . 105.5(4) yes
C72 . N5 . La2 . 114.1(3) yes
C71 . N5 . La2 . 110.3(3) yes
C70 . N5 . La2 . 106.3(3) yes
C82 . N6 . C78 . 117.6(6) yes
C82 . N6 . La2 . 121.9(4) yes
C78 . N6 . La2 . 117.8(4) yes
C6 . C1 . C2 . 120.6(7) yes
C6 . C1 . O1 . 113.0(7) yes
C2 . C1 . O1 . 126.3(8) yes
C7 . C2 . C3 . 119.5(8) yes
C7 . C2 . C1 . 121.6(7) yes
C3 . C2 . C1 . 118.9(8) yes
H31 . C3 . C4 . 119.282 no
H31 . C3 . C2 . 119.282 no
C4 . C3 . C2 . 121.4(8) yes
C11 . C4 . C5 . 120.8(8) yes
C11 . C4 . C3 . 120.3(8) yes
C5 . C4 . C3 . 118.9(8) yes
H51 . C5 . C6 . 118.656 no
H51 . C5 . C4 . 118.656 no
C6 . C5 . C4 . 122.7(8) yes
C29 . C6 . C1 . 120.9(7) yes
C29 . C6 . C5 . 121.6(8) yes
C1 . C6 . C5 . 117.3(8) yes
C10 . C7 . C9 . 110.2(9) yes
C10 . C7 . C8 . 107.9(9) yes
C9 . C7 . C8 . 107.3(9) yes
C10 . C7 . C2 . 110.2(9) yes
C9 . C7 . C2 . 109.4(9) yes
C8 . C7 . C2 . 111.7(8) yes
H83 . C8 . H82 . 109.476 no
H83 . C8 . H81 . 109.476 no
H82 . C8 . H81 . 109.476 no
H83 . C8 . C7 . 109.467 no
H82 . C8 . C7 . 109.467 no
H81 . C8 . C7 . 109.467 no
H93 . C9 . H92 . 109.476 no
H93 . C9 . H91 . 109.476 no
H92 . C9 . H91 . 109.476 no
H93 . C9 . C7 . 109.467 no
H92 . C9 . C7 . 109.467 no
H91 . C9 . C7 . 109.467 no
H103 . C10 . H102 . 109.476 no
H103 . C10 . H101 . 109.476 no
H102 . C10 . H101 . 109.476 no
H103 . C10 . C7 . 109.467 no
H102 . C10 . C7 . 109.467 no
H101 . C10 . C7 . 109.467 no
C14 . C11 . C13 . 109.6(9) yes
C14 . C11 . C12 . 111.7(9) yes
C13 . C11 . C12 . 107.6(9) yes
C14 . C11 . C4 . 108.7(9) yes
C13 . C11 . C4 . 109.2(9) yes
C12 . C11 . C4 . 110.0(8) yes
H123 . C12 . H122 . 109.476 no
H123 . C12 . H121 . 109.476 no
H122 . C12 . H121 . 109.476 no
H123 . C12 . C11 . 109.467 no
H122 . C12 . C11 . 109.467 no
H121 . C12 . C11 . 109.467 no
H133 . C13 . H132 . 109.476 no
H133 . C13 . H131 . 109.476 no
H132 . C13 . H131 . 109.476 no
H133 . C13 . C11 . 109.467 no
H132 . C13 . C11 . 109.467 no
H131 . C13 . C11 . 109.467 no
H143 . C14 . H142 . 109.476 no
H143 . C14 . H141 . 109.476 no
H142 . C14 . H141 . 109.476 no
H143 . C14 . C11 . 109.467 no
H142 . C14 . C11 . 109.467 no
H141 . C14 . C11 . 109.467 no
C106 . C101 . C102 . 117.6(8) yes
C106 . C101 . O1 . 124.4(8) yes
C102 . C101 . O1 . 118.0(8) yes
C107 . C102 . C103 . 120.2(8) yes
C107 . C102 . C101 . 120.8(8) yes
C103 . C102 . C101 . 118.9(8) yes
H1031 . C103 . C104 . 118.511 no
H1031 . C103 . C102 . 118.510 no
C104 . C103 . C102 . 123.0(9) yes
C111 . C104 . C105 . 121.2(8) yes
C111 . C104 . C103 . 121.2(8) yes
C105 . C104 . C103 . 117.6(8) yes
H1051 . C105 . C106 . 120.350 no
H1051 . C105 . C104 . 120.350 no
C106 . C105 . C104 . 119.3(9) yes
C29 . C106 . C105 . 117.3(8) yes
C29 . C106 . C101 . 119.2(8) yes
C105 . C106 . C101 . 123.5(8) yes
C110 . C107 . C109 . 107.8(9) yes
C110 . C107 . C108 . 107.6(9) yes
C109 . C107 . C108 . 109.0(9) yes
C110 . C107 . C102 . 111.9(8) yes
C109 . C107 . C102 . 110.7(9) yes
C108 . C107 . C102 . 109.8(9) yes
H1083 . C108 . H1082 . 109.476 no
H1083 . C108 . H1081 . 109.476 no
H1082 . C108 . H1081 . 109.476 no
H1083 . C108 . C107 . 109.467 no
H1082 . C108 . C107 . 109.467 no
H1081 . C108 . C107 . 109.467 no
H1093 . C109 . H1092 . 109.476 no
H1093 . C109 . H1091 . 109.476 no
H1092 . C109 . H1091 . 109.476 no
H1093 . C109 . C107 . 109.467 no
H1092 . C109 . C107 . 109.467 no
H1091 . C109 . C107 . 109.467 no
H1103 . C110 . H1102 . 109.476 no
H1103 . C110 . H1101 . 109.476 no
H1102 . C110 . H1101 . 109.476 no
H1103 . C110 . C107 . 109.467 no
H1102 . C110 . C107 . 109.467 no
H1101 . C110 . C107 . 109.467 no
C114 . C111 . C113 . 110.8(10) yes
C114 . C111 . C112 . 108.1(10) yes
C113 . C111 . C112 . 108.7(10) yes
C114 . C111 . C104 . 107.3(9) yes
C113 . C111 . C104 . 109.4(9) yes
C112 . C111 . C104 . 112.6(9) yes
H1123 . C112 . H1122 . 109.476 no
H1123 . C112 . H1121 . 109.476 no
H1122 . C112 . H1121 . 109.476 no
H1123 . C112 . C111 . 109.467 no
H1122 . C112 . C111 . 109.467 no
H1121 . C112 . C111 . 109.467 no
H1133 . C113 . H1132 . 109.476 no
H1133 . C113 . H1131 . 109.476 no
H1132 . C113 . H1131 . 109.476 no
H1133 . C113 . C111 . 109.467 no
H1132 . C113 . C111 . 109.467 no
H1131 . C113 . C111 . 109.467 no
H1143 . C114 . H1142 . 109.476 no
H1143 . C114 . H1141 . 109.476 no
H1142 . C114 . H1141 . 109.476 no
H1143 . C114 . C111 . 109.467 no
H1142 . C114 . C111 . 109.467 no
H1141 . C114 . C111 . 109.467 no
C20 . C15 . C16 . 117.3(8) yes
C20 . C15 . O2 . 120.9(8) yes
C16 . C15 . O2 . 121.7(8) yes
C21 . C16 . C17 . 120.3(8) yes
C21 . C16 . C15 . 120.8(8) yes
C17 . C16 . C15 . 118.9(8) yes
H171 . C17 . C18 . 118.534 no
H171 . C17 . C16 . 118.534 no
C18 . C17 . C16 . 122.9(8) yes
C25 . C18 . C19 . 121.9(8) yes
C25 . C18 . C17 . 119.4(8) yes
C19 . C18 . C17 . 118.7(8) yes
H191 . C19 . C20 . 120.393 no
H191 . C19 . C18 . 120.393 no
C20 . C19 . C18 . 119.2(8) yes
C30 . C20 . C15 . 117.4(8) yes
C30 . C20 . C19 . 118.6(8) yes
C15 . C20 . C19 . 122.9(8) yes
C24 . C21 . C23 . 107.1(9) yes
C24 . C21 . C22 . 106.9(10) yes
C23 . C21 . C22 . 111.6(10) yes
C24 . C21 . C16 . 112.8(9) yes
C23 . C21 . C16 . 108.4(9) yes
C22 . C21 . C16 . 110.0(9) yes
H223 . C22 . H222 . 109.476 no
H223 . C22 . H221 . 109.476 no
H222 . C22 . H221 . 109.476 no
H223 . C22 . C21 . 109.467 no
H222 . C22 . C21 . 109.467 no
H221 . C22 . C21 . 109.467 no
H233 . C23 . H232 . 109.476 no
H233 . C23 . H231 . 109.476 no
H232 . C23 . H231 . 109.476 no
H233 . C23 . C21 . 109.467 no
H232 . C23 . C21 . 109.467 no
H231 . C23 . C21 . 109.467 no
H243 . C24 . H242 . 109.476 no
H243 . C24 . H241 . 109.476 no
H242 . C24 . H241 . 109.476 no
H243 . C24 . C21 . 109.467 no
H242 . C24 . C21 . 109.467 no
H241 . C24 . C21 . 109.467 no
C28 . C25 . C27 . 108.9(10) yes
C28 . C25 . C26 . 108.7(10) yes
C27 . C25 . C26 . 110.5(10) yes
C28 . C25 . C18 . 110.5(9) yes
C27 . C25 . C18 . 108.0(9) yes
C26 . C25 . C18 . 110.3(9) yes
H263 . C26 . H262 . 109.476 no
H263 . C26 . H261 . 109.476 no
H262 . C26 . H261 . 109.476 no
H263 . C26 . C25 . 109.467 no
H262 . C26 . C25 . 109.467 no
H261 . C26 . C25 . 109.467 no
H273 . C27 . H272 . 109.476 no
H273 . C27 . H271 . 109.476 no
H272 . C27 . H271 . 109.476 no
H273 . C27 . C25 . 109.467 no
H272 . C27 . C25 . 109.467 no
H271 . C27 . C25 . 109.467 no
H283 . C28 . H282 . 109.476 no
H283 . C28 . H281 . 109.476 no
H282 . C28 . H281 . 109.476 no
H283 . C28 . C25 . 109.467 no
H282 . C28 . C25 . 109.467 no
H281 . C28 . C25 . 109.467 no
C120 . C115 . C116 . 119.7(8) yes
C120 . C115 . O2 . 115.3(8) yes
C116 . C115 . O2 . 123.3(8) yes
C121 . C116 . C117 . 119.3(9) yes
C121 . C116 . C115 . 120.7(8) yes
C117 . C116 . C115 . 120.0(9) yes
H1171 . C117 . C118 . 119.168 no
H1171 . C117 . C116 . 119.168 no
C118 . C117 . C116 . 121.7(9) yes
C125 . C118 . C119 . 121.8(9) yes
C125 . C118 . C117 . 119.6(9) yes
C119 . C118 . C117 . 118.6(9) yes
H1191 . C119 . C120 . 119.705 no
H1191 . C119 . C118 . 119.705 no
C120 . C119 . C118 . 120.6(9) yes
C30 . C120 . C115 . 119.9(8) yes
C30 . C120 . C119 . 120.8(8) yes
C115 . C120 . C119 . 119.3(8) yes
C124 . C121 . C123 . 107.7(11) yes
C124 . C121 . C122 . 108.6(11) yes
C123 . C121 . C122 . 112.0(11) yes
C124 . C121 . C116 . 109.8(10) yes
C123 . C121 . C116 . 110.1(10) yes
C122 . C121 . C116 . 108.6(10) yes
H1223 . C122 . H1222 . 109.476 no
H1223 . C122 . H1221 . 109.476 no
H1222 . C122 . H1221 . 109.476 no
H1223 . C122 . C121 . 109.467 no
H1222 . C122 . C121 . 109.467 no
H1221 . C122 . C121 . 109.467 no
H1233 . C123 . H1232 . 109.476 no
H1233 . C123 . H1231 . 109.476 no
H1232 . C123 . H1231 . 109.476 no
H1233 . C123 . C121 . 109.467 no
H1232 . C123 . C121 . 109.467 no
H1231 . C123 . C121 . 109.467 no
H1243 . C124 . H1242 . 109.476 no
H1243 . C124 . H1241 . 109.476 no
H1242 . C124 . H1241 . 109.476 no
H1243 . C124 . C121 . 109.467 no
H1242 . C124 . C121 . 109.467 no
H1241 . C124 . C121 . 109.467 no
C128 . C125 . C127 . 109.6(11) yes
C128 . C125 . C126 . 107.9(11) yes
C127 . C125 . C126 . 108.7(12) yes
C128 . C125 . C118 . 112.6(10) yes
C127 . C125 . C118 . 109.3(11) yes
C126 . C125 . C118 . 108.7(11) yes
H1263 . C126 . H1262 . 109.476 no
H1263 . C126 . H1261 . 109.476 no
H1262 . C126 . H1261 . 109.476 no
H1263 . C126 . C125 . 109.467 no
H1262 . C126 . C125 . 109.467 no
H1261 . C126 . C125 . 109.467 no
H1273 . C127 . H1272 . 109.476 no
H1273 . C127 . H1271 . 109.476 no
H1272 . C127 . H1271 . 109.476 no
H1273 . C127 . C125 . 109.467 no
H1272 . C127 . C125 . 109.467 no
H1271 . C127 . C125 . 109.467 no
H1283 . C128 . H1282 . 109.476 no
H1283 . C128 . H1281 . 109.476 no
H1282 . C128 . H1281 . 109.476 no
H1283 . C128 . C125 . 109.467 no
H1282 . C128 . C125 . 109.467 no
H1281 . C128 . C125 . 109.467 no
H292 . C29 . H291 . 109.467 no
H292 . C29 . C6 . 108.274 no
H291 . C29 . C6 . 108.274 no
H292 . C29 . N2 . 108.274 no
H291 . C29 . N2 . 108.274 no
C6 . C29 . N2 . 114.2(7) yes
H292 . C29 . H291 . 109.467 no
H292 . C29 . C106 . 104.948 no
H291 . C29 . C106 . 106.177 no
H292 . C29 . N2 . 108.274 no
H291 . C29 . N2 . 108.274 no
C106 . C29 . N2 . 119.4(8) yes
H302 . C30 . H301 . 109.467 no
H302 . C30 . C20 . 108.967 no
H301 . C30 . C20 . 108.967 no
H302 . C30 . N2 . 108.967 no
H301 . C30 . N2 . 108.967 no
C20 . C30 . N2 . 111.5(7) yes
H302 . C30 . H301 . 109.467 no
H302 . C30 . C120 . 111.376 no
H301 . C30 . C120 . 96.275 no
H302 . C30 . N2 . 108.967 no
H301 . C30 . N2 . 108.967 no
C120 . C30 . N2 . 120.8(7) yes
H312 . C31 . H311 . 109.467 no
H312 . C31 . C32 . 108.573 no
H311 . C31 . C32 . 108.573 no
H312 . C31 . N2 . 108.573 no
H311 . C31 . N2 . 108.573 no
C32 . C31 . N2 . 113.0(5) yes
C33 . C32 . N1 . 121.4(7) yes
C33 . C32 . C31 . 121.0(6) yes
N1 . C32 . C31 . 117.4(6) yes
H331 . C33 . C34 . 120.330 no
H331 . C33 . C32 . 120.330 no
C34 . C33 . C32 . 119.3(7) yes
H341 . C34 . C35 . 119.826 no
H341 . C34 . C33 . 119.826 no
C35 . C34 . C33 . 120.3(7) yes
H351 . C35 . C36 . 120.882 no
H351 . C35 . C34 . 120.882 no
C36 . C35 . C34 . 118.2(7) yes
H361 . C36 . N1 . 118.845 no
H361 . C36 . C35 . 118.845 no
N1 . C36 . C35 . 122.3(7) yes
H371 . C37 . C38 . 118.108 no
H371 . C37 . N3 . 118.108 no
C38 . C37 . N3 . 123.8(8) yes
H381 . C38 . C39 . 121.155 no
H381 . C38 . C37 . 121.155 no
C39 . C38 . C37 . 117.7(9) yes
H391 . C39 . C40 . 120.318 no
H391 . C39 . C38 . 120.317 no
C40 . C39 . C38 . 119.4(7) yes
H401 . C40 . C41 . 120.506 no
H401 . C40 . C39 . 120.506 no
C41 . C40 . C39 . 119.0(7) yes
H411 . C41 . N3 . 118.698 no
H411 . C41 . C40 . 118.698 no
N3 . C41 . C40 . 122.6(7) yes
C47 . C42 . C43 . 117.8(5) yes
C47 . C42 . O3 . 119.5(5) yes
C43 . C42 . O3 . 122.8(5) yes
C48 . C43 . C44 . 121.6(6) yes
C48 . C43 . C42 . 120.6(5) yes
C44 . C43 . C42 . 117.8(6) yes
H441 . C44 . C45 . 117.714 no
H441 . C44 . C43 . 117.714 no
C45 . C44 . C43 . 124.6(6) yes
C52 . C45 . C46 . 121.3(6) yes
C52 . C45 . C44 . 121.5(6) yes
C46 . C45 . C44 . 117.2(6) yes
H461 . C46 . C47 . 119.406 no
H461 . C46 . C45 . 119.406 no
C47 . C46 . C45 . 121.2(6) yes
C70 . C47 . C46 . 119.9(5) yes
C70 . C47 . C42 . 118.4(5) yes
C46 . C47 . C42 . 121.5(5) yes
C51 . C48 . C50 . 106.6(8) yes
C51 . C48 . C49 . 107.5(8) yes
C50 . C48 . C49 . 112.3(8) yes
C51 . C48 . C43 . 111.2(6) yes
C50 . C48 . C43 . 109.5(7) yes
C49 . C48 . C43 . 109.7(7) yes
H493 . C49 . H492 . 109.476 no
H493 . C49 . H491 . 109.476 no
H492 . C49 . H491 . 109.476 no
H493 . C49 . C48 . 109.467 no
H492 . C49 . C48 . 109.467 no
H491 . C49 . C48 . 109.467 no
H503 . C50 . H502 . 109.476 no
H503 . C50 . H501 . 109.476 no
H502 . C50 . H501 . 109.476 no
H503 . C50 . C48 . 109.467 no
H502 . C50 . C48 . 109.467 no
H501 . C50 . C48 . 109.467 no
H513 . C51 . H512 . 109.476 no
H513 . C51 . H511 . 109.476 no
H512 . C51 . H511 . 109.476 no
H513 . C51 . C48 . 109.467 no
H512 . C51 . C48 . 109.467 no
H511 . C51 . C48 . 109.467 no
C55 . C52 . C54 . 109.3(9) yes
C55 . C52 . C53 . 110.4(9) yes
C54 . C52 . C53 . 106.6(8) yes
C55 . C52 . C45 . 110.5(8) yes
C54 . C52 . C45 . 111.9(7) yes
C53 . C52 . C45 . 108.1(7) yes
C155 . C52 . C154 . 108.0(11) yes
C155 . C52 . C153 . 109.4(11) yes
C154 . C52 . C153 . 111.4(11) yes
C155 . C52 . C45 . 109.1(9) yes
C154 . C52 . C45 . 111.1(9) yes
C153 . C52 . C45 . 107.8(8) yes
H533 . C53 . H532 . 109.476 no
H533 . C53 . H531 . 109.476 no
H532 . C53 . H531 . 109.476 no
H533 . C53 . C52 . 109.467 no
H532 . C53 . C52 . 109.467 no
H531 . C53 . C52 . 109.467 no
H543 . C54 . H542 . 109.476 no
H543 . C54 . H541 . 109.476 no
H542 . C54 . H541 . 109.476 no
H543 . C54 . C52 . 109.467 no
H542 . C54 . C52 . 109.467 no
H541 . C54 . C52 . 109.467 no
H553 . C55 . H552 . 109.476 no
H553 . C55 . H551 . 109.476 no
H552 . C55 . H551 . 109.476 no
H553 . C55 . C52 . 109.467 no
H552 . C55 . C52 . 109.467 no
H551 . C55 . C52 . 109.467 no
H1533 . C153 . H1532 . 109.476 no
H1533 . C153 . H1531 . 109.476 no
H1532 . C153 . H1531 . 109.476 no
H1533 . C153 . C52 . 109.467 no
H1532 . C153 . C52 . 109.467 no
H1531 . C153 . C52 . 109.467 no
H1543 . C154 . H1542 . 109.476 no
H1543 . C154 . H1541 . 109.476 no
H1542 . C154 . H1541 . 109.476 no
H1543 . C154 . C52 . 109.467 no
H1542 . C154 . C52 . 109.467 no
H1541 . C154 . C52 . 109.467 no
H1553 . C155 . H1552 . 109.476 no
H1553 . C155 . H1551 . 109.476 no
H1552 . C155 . H1551 . 109.476 no
H1553 . C155 . C52 . 109.467 no
H1552 . C155 . C52 . 109.467 no
H1551 . C155 . C52 . 109.467 no
C61 . C56 . C57 . 119.1(5) yes
C61 . C56 . O4 . 118.9(5) yes
C57 . C56 . O4 . 122.0(5) yes
C62 . C57 . C58 . 122.3(5) yes
C62 . C57 . C56 . 120.4(5) yes
C58 . C57 . C56 . 117.2(5) yes
H581 . C58 . C59 . 117.539 no
H581 . C58 . C57 . 117.539 no
C59 . C58 . C57 . 124.9(5) yes
C66 . C59 . C60 . 123.5(6) yes
C66 . C59 . C58 . 120.1(6) yes
C60 . C59 . C58 . 116.4(5) yes
H601 . C60 . C61 . 119.070 no
H601 . C60 . C59 . 119.070 no
C61 . C60 . C59 . 121.9(5) yes
C71 . C61 . C60 . 119.4(5) yes
C71 . C61 . C56 . 119.9(5) yes
C60 . C61 . C56 . 120.4(5) yes
C65 . C62 . C64 . 107.9(6) yes
C65 . C62 . C63 . 109.7(6) yes
C64 . C62 . C63 . 107.2(6) yes
C65 . C62 . C57 . 110.9(5) yes
C64 . C62 . C57 . 111.7(5) yes
C63 . C62 . C57 . 109.4(5) yes
H633 . C63 . H632 . 109.476 no
H633 . C63 . H631 . 109.476 no
H632 . C63 . H631 . 109.476 no
H633 . C63 . C62 . 109.467 no
H632 . C63 . C62 . 109.467 no
H631 . C63 . C62 . 109.467 no
H643 . C64 . H642 . 109.476 no
H643 . C64 . H641 . 109.476 no
H642 . C64 . H641 . 109.476 no
H643 . C64 . C62 . 109.467 no
H642 . C64 . C62 . 109.467 no
H641 . C64 . C62 . 109.467 no
H653 . C65 . H652 . 109.476 no
H653 . C65 . H651 . 109.476 no
H652 . C65 . H651 . 109.476 no
H653 . C65 . C62 . 109.467 no
H652 . C65 . C62 . 109.467 no
H651 . C65 . C62 . 109.467 no
C69 . C66 . C68 . 104.7(8) yes
C69 . C66 . C67 . 107.3(11) yes
C68 . C66 . C67 . 114.0(10) yes
C69 . C66 . C59 . 107.7(7) yes
C68 . C66 . C59 . 109.6(6) yes
C67 . C66 . C59 . 113.1(7) yes
H673 . C67 . H672 . 109.476 no
H673 . C67 . H671 . 109.476 no
H672 . C67 . H671 . 109.476 no
H673 . C67 . C66 . 109.467 no
H672 . C67 . C66 . 109.467 no
H671 . C67 . C66 . 109.467 no
H683 . C68 . H682 . 109.476 no
H683 . C68 . H681 . 109.476 no
H682 . C68 . H681 . 109.476 no
H683 . C68 . C66 . 109.467 no
H682 . C68 . C66 . 109.467 no
H681 . C68 . C66 . 109.467 no
H693 . C69 . H692 . 109.476 no
H693 . C69 . H691 . 109.476 no
H692 . C69 . H691 . 109.476 no
H693 . C69 . C66 . 109.467 no
H692 . C69 . C66 . 109.467 no
H691 . C69 . C66 . 109.467 no
H702 . C70 . H701 . 109.467 no
H702 . C70 . N5 . 108.028 no
H701 . C70 . N5 . 108.028 no
H702 . C70 . C47 . 108.028 no
H701 . C70 . C47 . 108.028 no
N5 . C70 . C47 . 115.2(5) yes
H712 . C71 . H711 . 109.467 no
H712 . C71 . N5 . 107.873 no
H711 . C71 . N5 . 107.873 no
H712 . C71 . C61 . 107.874 no
H711 . C71 . C61 . 107.874 no
N5 . C71 . C61 . 115.8(5) yes
H722 . C72 . H721 . 109.467 no
H722 . C72 . C73 . 108.203 no
H721 . C72 . C73 . 108.203 no
H722 . C72 . N5 . 108.203 no
H721 . C72 . N5 . 108.203 no
C73 . C72 . N5 . 114.5(4) yes
C74 . C73 . N4 . 122.0(6) yes
C74 . C73 . C72 . 120.8(5) yes
N4 . C73 . C72 . 117.1(5) yes
H741 . C74 . C75 . 119.999 no
H741 . C74 . C73 . 119.999 no
C75 . C74 . C73 . 120.0(6) yes
H751 . C75 . C76 . 121.017 no
H751 . C75 . C74 . 121.017 no
C76 . C75 . C74 . 118.0(6) yes
H761 . C76 . C77 . 120.738 no
H761 . C76 . C75 . 120.738 no
C77 . C76 . C75 . 118.5(6) yes
H771 . C77 . N4 . 118.228 no
H771 . C77 . C76 . 118.228 no
N4 . C77 . C76 . 123.5(6) yes
H781 . C78 . C79 . 118.827 no
H781 . C78 . N6 . 118.827 no
C79 . C78 . N6 . 122.3(8) yes
H791 . C79 . C80 . 120.286 no
H791 . C79 . C78 . 120.286 no
C80 . C79 . C78 . 119.4(8) yes
H801 . C80 . C81 . 121.012 no
H801 . C80 . C79 . 121.012 no
C81 . C80 . C79 . 118.0(8) yes
H811 . C81 . C82 . 119.962 no
H811 . C81 . C80 . 119.962 no
C82 . C81 . C80 . 120.1(8) yes
H821 . C82 . N6 . 118.729 no
H821 . C82 . C81 . 118.729 no
N6 . C82 . C81 . 122.5(7) yes
H831 . C83 . C88 . 121.360 no
H831 . C83 . C84 . 121.360 no
C88 . C83 . C84 . 117.3(19) yes
H841 . C84 . C85 . 115.155 no
H841 . C84 . C83 . 115.155 no
C85 . C84 . C83 . 129.7(14) yes
H851 . C85 . C86 . 122.375 no
H851 . C85 . C84 . 122.375 no
C86 . C85 . C84 . 115.2(12) yes
H861 . C86 . C87 . 126.361 no
H861 . C86 . C85 . 126.361 no
C87 . C86 . C85 . 107.3(12) yes
H871 . C87 . C88 . 118.870 no
H871 . C87 . C86 . 118.870 no
C88 . C87 . C86 . 122.3(12) yes
H881 . C88 . C83 . 115.917 no
H881 . C88 . C87 . 115.917 no
C83 . C88 . C87 . 128.2(17) yes
H891 . C89 . C94 . 119.454 no
H891 . C89 . C90 . 119.454 no
C94 . C89 . C90 . 121.1(12) yes
H901 . C90 . C91 . 121.096 no
H901 . C90 . C89 . 121.096 no
C91 . C90 . C89 . 117.8(12) yes
H911 . C91 . C92 . 119.294 no
H911 . C91 . C90 . 119.294 no
C92 . C91 . C90 . 121.4(12) yes
H921 . C92 . C93 . 118.891 no
H921 . C92 . C91 . 118.891 no
C93 . C92 . C91 . 122.2(12) yes
H931 . C93 . C94 . 121.501 no
H931 . C93 . C92 . 121.501 no
C94 . C93 . C92 . 117.0(12) yes
H941 . C94 . C93 . 119.801 no
H941 . C94 . C89 . 119.801 no
C93 . C94 . C89 . 120.4(12) yes
H1891 . C189 . C194 . 120.504 no
H1891 . C189 . C190 . 120.504 no
C194 . C189 . C190 . 119.0(14) yes
H1901 . C190 . C191 . 119.687 no
H1901 . C190 . C189 . 119.687 no
C191 . C190 . C189 . 120.6(14) yes
H1911 . C191 . C192 . 120.195 no
H1911 . C191 . C190 . 120.195 no
C192 . C191 . C190 . 119.6(14) yes
H1921 . C192 . C193 . 119.767 no
H1921 . C192 . C191 . 119.766 no
C193 . C192 . C191 . 120.5(14) yes
H1931 . C193 . C194 . 119.627 no
H1931 . C193 . C192 . 119.626 no
C194 . C193 . C192 . 120.7(14) yes
H1941 . C194 . C193 . 120.236 no
H1941 . C194 . C189 . 120.236 no
C193 . C194 . C189 . 119.5(14) yes
H951 . C95 . C100 . 120.167 no
H951 . C95 . C96 . 120.167 no
C100 . C95 . C96 . 119.7(13) yes
H961 . C96 . C97 . 119.994 no
H961 . C96 . C95 . 119.994 no
C97 . C96 . C95 . 120.0(13) yes
H971 . C97 . C98 . 118.904 no
H971 . C97 . C96 . 118.904 no
C98 . C97 . C96 . 122.2(13) yes
H981 . C98 . C99 . 121.761 no
H981 . C98 . C97 . 121.760 no
C99 . C98 . C97 . 116.5(13) yes
H991 . C99 . C100 . 119.453 no
H991 . C99 . C98 . 119.453 no
C100 . C99 . C98 . 121.1(13) yes
H1001 . C100 . C95 . 119.724 no
H1001 . C100 . C99 . 119.724 no
C95 . C100 . C99 . 120.6(13) yes
H1951 . C195 . C200 . 120.022 no
H1951 . C195 . C196 . 120.022 no
C200 . C195 . C196 . 120.0(15) yes
H1961 . C196 . C197 . 119.885 no
H1961 . C196 . C195 . 119.885 no
C197 . C196 . C195 . 120.2(15) yes
H1971 . C197 . C198 . 119.883 no
H1971 . C197 . C196 . 119.883 no
C198 . C197 . C196 . 120.2(15) yes
H1981 . C198 . C199 . 120.053 no
H1981 . C198 . C197 . 120.053 no
C199 . C198 . C197 . 119.9(15) yes
H1991 . C199 . C200 . 119.857 no
H1991 . C199 . C198 . 119.857 no
C200 . C199 . C198 . 120.3(15) yes
H2001 . C200 . C199 . 120.304 no
H2001 . C200 . C195 . 120.304 no
C199 . C200 . C195 . 119.4(15) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
La1 . N3 . 2.714(6) yes
La1 . N2 . 2.739(5) yes
La1 . N1 . 2.673(5) yes
La1 . O2 . 2.270(5) yes
La1 . O1 . 2.281(4) yes
La1 . Cl2 . 2.9312(14) yes
La1 . Cl1 . 2.8871(15) yes
La2 . N6 . 2.690(5) yes
La2 . N5 . 2.740(4) yes
La2 . N4 . 2.669(5) yes
La2 . O4 . 2.262(4) yes
La2 . O3 . 2.282(4) yes
La2 . Cl2 . 2.8802(15) yes
La2 . Cl1 . 2.9410(14) yes
O1 . C1 . 1.373(10) yes
O1 . C101 . 1.339(10) yes
O2 . C15 . 1.380(10) yes
O2 . C115 . 1.315(11) yes
O3 . C42 . 1.330(7) yes
O4 . C56 . 1.337(6) yes
N1 . C36 . 1.363(9) yes
N1 . C32 . 1.338(9) yes
N2 . C31 . 1.484(8) yes
N2 . C30 . 1.503(10) yes
N2 . C29 . 1.487(8) yes
N3 . C41 . 1.351(8) yes
N3 . C37 . 1.343(10) yes
N4 . C77 . 1.350(8) yes
N4 . C73 . 1.338(7) yes
N5 . C72 . 1.476(7) yes
N5 . C71 . 1.499(7) yes
N5 . C70 . 1.502(7) yes
N6 . C82 . 1.346(9) yes
N6 . C78 . 1.336(9) yes
C1 . C6 . 1.418(12) yes
C1 . C2 . 1.427(12) yes
C2 . C7 . 1.546(12) yes
C2 . C3 . 1.409(12) yes
C3 . H31 . 1.000 no
C3 . C4 . 1.396(12) yes
C4 . C11 . 1.556(12) yes
C4 . C5 . 1.386(13) yes
C5 . H51 . 1.000 no
C5 . C6 . 1.426(12) yes
C6 . C29 . 1.660(11) yes
C7 . C10 . 1.530(13) yes
C7 . C9 . 1.543(14) yes
C7 . C8 . 1.529(13) yes
C8 . H83 . 1.000 no
C8 . H82 . 1.000 no
C8 . H81 . 1.000 no
C9 . H93 . 1.000 no
C9 . H92 . 1.000 no
C9 . H91 . 1.000 no
C10 . H103 . 1.000 no
C10 . H102 . 1.000 no
C10 . H101 . 1.000 no
C11 . C14 . 1.544(14) yes
C11 . C13 . 1.531(14) yes
C11 . C12 . 1.570(14) yes
C12 . H123 . 1.000 no
C12 . H122 . 1.000 no
C12 . H121 . 1.000 no
C13 . H133 . 1.000 no
C13 . H132 . 1.000 no
C13 . H131 . 1.000 no
C14 . H143 . 1.000 no
C14 . H142 . 1.000 no
C14 . H141 . 1.000 no
C101 . C106 . 1.392(12) yes
C101 . C102 . 1.396(12) yes
C102 . C107 . 1.551(12) yes
C102 . C103 . 1.387(12) yes
C103 . H1031 . 1.000 no
C103 . C104 . 1.396(13) yes
C104 . C111 . 1.562(13) yes
C104 . C105 . 1.394(13) yes
C105 . H1051 . 1.000 no
C105 . C106 . 1.372(13) yes
C106 . C29 . 1.361(11) yes
C107 . C110 . 1.536(13) yes
C107 . C109 . 1.524(14) yes
C107 . C108 . 1.541(13) yes
C108 . H1083 . 1.000 no
C108 . H1082 . 1.000 no
C108 . H1081 . 1.000 no
C109 . H1093 . 1.000 no
C109 . H1092 . 1.000 no
C109 . H1091 . 1.000 no
C110 . H1103 . 1.000 no
C110 . H1102 . 1.000 no
C110 . H1101 . 1.000 no
C111 . C114 . 1.549(15) yes
C111 . C113 . 1.545(14) yes
C111 . C112 . 1.535(14) yes
C112 . H1123 . 1.000 no
C112 . H1122 . 1.000 no
C112 . H1121 . 1.000 no
C113 . H1133 . 1.000 no
C113 . H1132 . 1.000 no
C113 . H1131 . 1.000 no
C114 . H1143 . 1.000 no
C114 . H1142 . 1.000 no
C114 . H1141 . 1.000 no
C15 . C20 . 1.402(12) yes
C15 . C16 . 1.410(12) yes
C16 . C21 . 1.558(13) yes
C16 . C17 . 1.395(13) yes
C17 . H171 . 1.000 no
C17 . C18 . 1.395(13) yes
C18 . C25 . 1.543(12) yes
C18 . C19 . 1.374(13) yes
C19 . H191 . 1.000 no
C19 . C20 . 1.402(12) yes
C20 . C30 . 1.436(11) yes
C21 . C24 . 1.543(14) yes
C21 . C23 . 1.531(14) yes
C21 . C22 . 1.538(14) yes
C22 . H223 . 1.000 no
C22 . H222 . 1.000 no
C22 . H221 . 1.000 no
C23 . H233 . 1.000 no
C23 . H232 . 1.000 no
C23 . H231 . 1.000 no
C24 . H243 . 1.000 no
C24 . H242 . 1.000 no
C24 . H241 . 1.000 no
C25 . C28 . 1.543(12) yes
C25 . C27 . 1.50(2) yes
C25 . C26 . 1.519(14) yes
C26 . H263 . 1.000 no
C26 . H262 . 1.000 no
C26 . H261 . 1.000 no
C27 . H273 . 1.000 no
C27 . H272 . 1.000 no
C27 . H271 . 1.000 no
C28 . H283 . 1.000 no
C28 . H282 . 1.000 no
C28 . H281 . 1.000 no
C115 . C120 . 1.401(13) yes
C115 . C116 . 1.411(13) yes
C116 . C121 . 1.554(13) yes
C116 . C117 . 1.382(13) yes
C117 . H1171 . 1.000 no
C117 . C118 . 1.403(14) yes
C118 . C125 . 1.564(13) yes
C118 . C119 . 1.399(14) yes
C119 . H1191 . 1.000 no
C119 . C120 . 1.424(13) yes
C120 . C30 . 1.590(12) yes
C121 . C124 . 1.58(2) yes
C121 . C123 . 1.53(2) yes
C121 . C122 . 1.54(2) yes
C122 . H1223 . 1.000 no
C122 . H1222 . 1.000 no
C122 . H1221 . 1.000 no
C123 . H1233 . 1.000 no
C123 . H1232 . 1.000 no
C123 . H1231 . 1.000 no
C124 . H1243 . 1.000 no
C124 . H1242 . 1.000 no
C124 . H1241 . 1.000 no
C125 . C128 . 1.51(2) yes
C125 . C127 . 1.55(3) yes
C125 . C126 . 1.55(3) yes
C126 . H1263 . 1.000 no
C126 . H1262 . 1.000 no
C126 . H1261 . 1.000 no
C127 . H1273 . 1.000 no
C127 . H1272 . 1.000 no
C127 . H1271 . 1.000 no
C128 . H1283 . 1.000 no
C128 . H1282 . 1.000 no
C128 . H1281 . 1.000 no
C29 . H292 . 1.000 no
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C29 . H291 . 1.000 no
C30 . H302 . 1.000 no
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C30 . H301 . 1.000 no
C31 . H312 . 1.000 no
C31 . H311 . 1.000 no
C31 . C32 . 1.515(9) yes
C32 . C33 . 1.415(10) yes
C33 . H331 . 1.000 no
C33 . C34 . 1.348(12) yes
C34 . H341 . 1.000 no
C34 . C35 . 1.383(13) yes
C35 . H351 . 1.000 no
C35 . C36 . 1.388(10) yes
C36 . H361 . 1.000 no
C37 . H371 . 1.000 no
C37 . C38 . 1.372(12) yes
C38 . H381 . 1.000 no
C38 . C39 . 1.398(15) yes
C39 . H391 . 1.000 no
C39 . C40 . 1.379(15) yes
C40 . H401 . 1.000 no
C40 . C41 . 1.375(10) yes
C41 . H411 . 1.000 no
C42 . C47 . 1.412(8) yes
C42 . C43 . 1.433(8) yes
C43 . C48 . 1.540(9) yes
C43 . C44 . 1.391(9) yes
C44 . H441 . 1.000 no
C44 . C45 . 1.384(9) yes
C45 . C52 . 1.538(8) yes
C45 . C46 . 1.385(9) yes
C46 . H461 . 1.000 no
C46 . C47 . 1.393(8) yes
C47 . C70 . 1.513(8) yes
C48 . C51 . 1.547(11) yes
C48 . C50 . 1.546(15) yes
C48 . C49 . 1.510(14) yes
C49 . H493 . 1.000 no
C49 . H492 . 1.000 no
C49 . H491 . 1.000 no
C50 . H503 . 1.000 no
C50 . H502 . 1.000 no
C50 . H501 . 1.000 no
C51 . H513 . 1.000 no
C51 . H512 . 1.000 no
C51 . H511 . 1.000 no
C52 . C55 . 1.540(15) yes
C52 . C54 . 1.551(13) yes
C52 . C53 . 1.509(13) yes
C52 . C155 . 1.533(16) yes
C52 . C154 . 1.557(16) yes
C52 . C153 . 1.517(15) yes
C53 . H533 . 1.000 no
C53 . H532 . 1.000 no
C53 . H531 . 1.000 no
C54 . H543 . 1.000 no
C54 . H542 . 1.000 no
C54 . H541 . 1.000 no
C55 . H553 . 1.000 no
C55 . H552 . 1.000 no
C55 . H551 . 1.000 no
C153 . H1533 . 1.000 no
C153 . H1532 . 1.000 no
C153 . H1531 . 1.000 no
C154 . H1543 . 1.000 no
C154 . H1542 . 1.000 no
C154 . H1541 . 1.000 no
C155 . H1553 . 1.000 no
C155 . H1552 . 1.000 no
C155 . H1551 . 1.000 no
C56 . C61 . 1.401(8) yes
C56 . C57 . 1.434(8) yes
C57 . C62 . 1.532(9) yes
C57 . C58 . 1.383(8) yes
C58 . H581 . 1.000 no
C58 . C59 . 1.396(9) yes
C59 . C66 . 1.539(8) yes
C59 . C60 . 1.390(9) yes
C60 . H601 . 1.000 no
C60 . C61 . 1.399(7) yes
C61 . C71 . 1.523(8) yes
C62 . C65 . 1.526(10) yes
C62 . C64 . 1.538(9) yes
C62 . C63 . 1.538(9) yes
C63 . H633 . 1.000 no
C63 . H632 . 1.000 no
C63 . H631 . 1.000 no
C64 . H643 . 1.000 no
C64 . H642 . 1.000 no
C64 . H641 . 1.000 no
C65 . H653 . 1.000 no
C65 . H652 . 1.000 no
C65 . H651 . 1.000 no
C66 . C69 . 1.557(17) yes
C66 . C68 . 1.538(12) yes
C66 . C67 . 1.469(13) yes
C67 . H673 . 1.000 no
C67 . H672 . 1.000 no
C67 . H671 . 1.000 no
C68 . H683 . 1.000 no
C68 . H682 . 1.000 no
C68 . H681 . 1.000 no
C69 . H693 . 1.000 no
C69 . H692 . 1.000 no
C69 . H691 . 1.000 no
C70 . H702 . 1.000 no
C70 . H701 . 1.000 no
C71 . H712 . 1.000 no
C71 . H711 . 1.000 no
C72 . H722 . 1.000 no
C72 . H721 . 1.000 no
C72 . C73 . 1.502(8) yes
C73 . C74 . 1.388(8) yes
C74 . H741 . 1.000 no
C74 . C75 . 1.386(10) yes
C75 . H751 . 1.000 no
C75 . C76 . 1.397(11) yes
C76 . H761 . 1.000 no
C76 . C77 . 1.377(9) yes
C77 . H771 . 1.000 no
C78 . H781 . 1.000 no
C78 . C79 . 1.383(12) yes
C79 . H791 . 1.000 no
C79 . C80 . 1.375(15) yes
C80 . H801 . 1.000 no
C80 . C81 . 1.373(14) yes
C81 . H811 . 1.000 no
C81 . C82 . 1.362(11) yes
C82 . H821 . 1.000 no
C83 . H831 . 1.000 no
C83 . C88 . 1.22(2) yes
C83 . C84 . 1.316(17) yes
C84 . H841 . 1.000 no
C84 . C85 . 1.313(17) yes
C85 . H851 . 1.000 no
C85 . C86 . 1.62(3) yes
C86 . H861 . 1.000 no
C86 . C87 . 1.50(3) yes
C87 . H871 . 1.000 no
C87 . C88 . 1.306(19) yes
C88 . H881 . 1.000 no
C89 . H891 . 1.000 no
C89 . C94 . 1.393(16) yes
C89 . C90 . 1.342(16) yes
C90 . H901 . 1.000 no
C90 . C91 . 1.349(16) yes
C91 . H911 . 1.000 no
C91 . C92 . 1.380(16) yes
C92 . H921 . 1.000 no
C92 . C93 . 1.324(16) yes
C93 . H931 . 1.000 no
C93 . C94 . 1.388(16) yes
C94 . H941 . 1.000 no
C189 . H1891 . 1.000 no
C189 . C194 . 1.402(19) yes
C189 . C190 . 1.404(19) yes
C190 . H1901 . 1.000 no
C190 . C191 . 1.383(19) yes
C191 . H1911 . 1.000 no
C191 . C192 . 1.373(19) yes
C192 . H1921 . 1.000 no
C192 . C193 . 1.389(19) yes
C193 . H1931 . 1.000 no
C193 . C194 . 1.376(19) yes
C194 . H1941 . 1.000 no
C95 . H951 . 1.000 no
C95 . C100 . 1.342(17) yes
C95 . C96 . 1.348(17) yes
C96 . H961 . 1.000 no
C96 . C97 . 1.376(17) yes
C97 . H971 . 1.000 no
C97 . C98 . 1.357(17) yes
C98 . H981 . 1.000 no
C98 . C99 . 1.385(17) yes
C99 . H991 . 1.000 no
C99 . C100 . 1.376(17) yes
C100 . H1001 . 1.000 no
C195 . H1951 . 1.000 no
C195 . C200 . 1.388(19) yes
C195 . C196 . 1.383(19) yes
C196 . H1961 . 1.000 no
C196 . C197 . 1.387(19) yes
C197 . H1971 . 1.000 no
C197 . C198 . 1.363(19) yes
C198 . H1981 . 1.000 no
C198 . C199 . 1.397(19) yes
C199 . H1991 . 1.000 no
C199 . C200 . 1.384(19) yes
C200 . H2001 . 1.000 no
loop_
_oxford_twin_element_scale_factors
0.5403(10)0.4597(10)
