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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1877615'
_audit_update_record             
;
2018-11-07 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H13 La O9.50'
_chemical_formula_weight         412.10

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9686(6)
_cell_length_b                   8.6786(6)
_cell_length_c                   11.2515(8)
_cell_angle_alpha                95.505(6)
_cell_angle_beta                 106.522(6)
_cell_angle_gamma                113.650(7)
_cell_volume                     663.50(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    277.3(1)
_cell_measurement_reflns_used    2440
_cell_measurement_theta_min      3.2910
_cell_measurement_theta_max      27.4760

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_absorpt_coefficient_mu    3.262
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  1.055
_exptl_absorpt_process_details   ?ABSPACK?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      277.3(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?Xcalibur?
_diffrn_measurement_method       ?CCD?
_diffrn_detector_area_resol_mean 16.1544
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            5253
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         28.26
_reflns_number_total             2774
_reflns_number_gt                2415
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?CrysAlisPro?
_computing_cell_refinement       ?CrysAlisPro?
_computing_data_reduction        ?CrysAlisPro?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0071P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2774
_refine_ls_number_parameters     205
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0475
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.94958(4) 0.73859(3) 0.02908(2) 0.01448(7) Uani 1 1 d . . .
O1 O 0.8589(4) 0.4260(3) -0.1157(2) 0.0225(7) Uani 1 1 d . . .
O2 O 0.6602(4) 0.5431(3) -0.1801(2) 0.0250(7) Uani 1 1 d . . .
O3 O 0.0609(4) 0.0659(3) -0.8674(2) 0.0201(7) Uani 1 1 d . . .
O4 O 0.2824(4) -0.0259(3) -0.7951(2) 0.0249(7) Uani 1 1 d . . .
O5 O 0.7423(4) 0.4999(3) 0.1228(2) 0.0229(7) Uani 1 1 d . . .
O6 O 0.9366(5) 0.7486(4) 0.2654(3) 0.0335(8) Uani 1 1 d . . .
O1W O 0.6424(5) 0.7763(4) 0.0056(3) 0.0319(8) Uani 1 1 d D . .
O2W O 1.1992(5) 0.7833(4) -0.0749(3) 0.0393(9) Uani 1 1 d D . .
O3W O 0.6465(7) 0.9916(6) 0.2143(4) 0.0660(12) Uani 1 1 d D . .
O4W O 0.9121(14) 1.0139(13) 0.4354(8) 0.069(2) Uani 0.50 1 d PD . .
C1 C 0.7189(6) 0.4339(5) -0.2016(4) 0.0188(9) Uani 1 1 d . . .
C2 C 0.6366(6) 0.3140(5) -0.3286(4) 0.0209(10) Uani 1 1 d . . .
H2 H 0.6841 0.2339 -0.3400 0.025 Uiso 1 1 calc R . .
C3 C 0.4970(6) 0.3154(5) -0.4279(4) 0.0223(10) Uani 1 1 d . . .
H3 H 0.4447 0.3915 -0.4161 0.027 Uiso 1 1 calc R . .
C4 C 0.4249(6) 0.2026(5) -0.5528(4) 0.0234(10) Uani 1 1 d . . .
H4 H 0.4795 0.1278 -0.5633 0.028 Uiso 1 1 calc R . .
C5 C 0.2857(6) 0.1987(5) -0.6537(4) 0.0208(10) Uani 1 1 d . . .
H5 H 0.2335 0.2760 -0.6457 0.025 Uiso 1 1 calc R . .
C6 C 0.2111(6) 0.0758(5) -0.7782(4) 0.0195(10) Uani 1 1 d . . .
C7 C 0.8378(6) 0.5876(6) 0.2393(4) 0.0228(10) Uani 1 1 d . . .
C8 C 0.8429(7) 0.4878(6) 0.3393(4) 0.0295(11) Uani 1 1 d . . .
H8 H 0.7405 0.3779 0.3225 0.035 Uiso 1 1 calc R . .
C9 C 0.9891(7) 0.5498(6) 0.4527(4) 0.0324(12) Uani 1 1 d . . .
H9 H 1.0830 0.6644 0.4720 0.039 Uiso 1 1 calc R . .
H2WA H 1.261(7) 0.856(5) -0.110(5) 0.080 Uiso 1 1 d D . .
H2WB H 1.219(8) 0.698(5) -0.098(5) 0.080 Uiso 1 1 d D . .
H3WA H 0.734(6) 1.012(8) 0.286(3) 0.080 Uiso 1 1 d D . .
H1WA H 0.546(5) 0.680(4) -0.030(5) 0.080 Uiso 1 1 d D . .
H1WB H 0.622(8) 0.820(6) 0.065(4) 0.080 Uiso 1 1 d D . .
H4WA H 0.991(17) 1.059(14) 0.510(5) 0.080 Uiso 0.50 1 d PD . .
H4WB H 0.918(18) 0.922(9) 0.413(9) 0.080 Uiso 0.50 1 d PD . .
H3WB H 0.548(5) 0.983(7) 0.233(5) 0.080 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O2W 2.503(3) . ?
La1 O1W 2.542(3) . ?
La1 O1 2.547(3) 2_765 ?
La1 O2 2.596(3) . ?
La1 O5 2.607(3) . ?
La1 O3 2.610(3) 2_664 ?
La1 O3 2.640(3) 1_666 ?
La1 O4 2.649(3) 1_666 ?
La1 O6 2.685(3) . ?
La1 O1 2.728(3) . ?
La1 C6 2.988(4) 1_666 ?
La1 C7 2.994(4) . ?
O1 C1 1.282(4) . ?
O1 La1 2.547(3) 2_765 ?
O2 C1 1.246(4) . ?
O3 C6 1.290(4) . ?
O3 La1 2.610(3) 2_664 ?
O3 La1 2.640(3) 1_444 ?
O4 C6 1.253(4) . ?
O4 La1 2.649(3) 1_444 ?
O5 C7 1.286(5) . ?
O6 C7 1.251(5) . ?
O1W H1WA 0.84(2) . ?
O1W H1WB 0.822(19) . ?
O2W H2WA 0.84(2) . ?
O2W H2WB 0.848(19) . ?
O3W H3WA 0.85(2) . ?
O3W H3WB 0.84(2) . ?
O4W O4W 1.821(19) 2_776 ?
O4W H4WA 0.83(5) . ?
O4W H4WB 0.83(3) . ?
C1 C2 1.480(5) . ?
C2 C3 1.338(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.446(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.329(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.478(5) . ?
C5 H5 0.9300 . ?
C6 La1 2.988(4) 1_444 ?
C7 C8 1.485(6) . ?
C8 C9 1.339(6) . ?
C8 H8 0.9300 . ?
C9 C9 1.450(8) 2_766 ?
C9 H9 0.9300 . ?

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
O2W La1 O1W 140.83(12) . . ?
O2W La1 O1 71.68(10) . 2_765 ?
O1W La1 O1 145.51(11) . 2_765 ?
O2W La1 O2 92.81(11) . . ?
O1W La1 O2 67.12(9) . . ?
O1 La1 O2 109.19(9) 2_765 . ?
O2W La1 O5 137.74(10) . . ?
O1W La1 O5 74.29(10) . . ?
O1 La1 O5 71.33(9) 2_765 . ?
O2 La1 O5 80.72(9) . . ?
O2W La1 O3 67.14(10) . 2_664 ?
O1W La1 O3 74.77(10) . 2_664 ?
O1 La1 O3 138.82(9) 2_765 2_664 ?
O2 La1 O3 73.31(9) . 2_664 ?
O5 La1 O3 145.42(9) . 2_664 ?
O2W La1 O3 98.61(10) . 1_666 ?
O1W La1 O3 72.33(9) . 1_666 ?
O1 La1 O3 122.95(8) 2_765 1_666 ?
O2 La1 O3 127.64(8) . 1_666 ?
O5 La1 O3 118.44(8) . 1_666 ?
O3 La1 O3 65.03(9) 2_664 1_666 ?
O2W La1 O4 75.76(11) . 1_666 ?
O1W La1 O4 117.62(9) . 1_666 ?
O1 La1 O4 74.44(8) 2_765 1_666 ?
O2 La1 O4 166.48(9) . 1_666 ?
O5 La1 O4 112.58(9) . 1_666 ?
O3 La1 O4 95.27(9) 2_664 1_666 ?
O3 La1 O4 49.21(8) 1_666 1_666 ?
O2W La1 O6 137.60(11) . . ?
O1W La1 O6 77.81(10) . . ?
O1 La1 O6 77.95(9) 2_765 . ?
O2 La1 O6 125.31(10) . . ?
O5 La1 O6 49.28(9) . . ?
O3 La1 O6 135.72(8) 2_664 . ?
O3 La1 O6 73.88(8) 1_666 . ?
O4 La1 O6 67.95(9) 1_666 . ?
O2W La1 O1 71.83(10) . . ?
O1W La1 O1 110.82(9) . . ?
O1 La1 O1 60.99(10) 2_765 . ?
O2 La1 O1 48.76(8) . . ?
O5 La1 O1 72.82(8) . . ?
O3 La1 O1 104.63(8) 2_664 . ?
O3 La1 O1 168.52(8) 1_666 . ?
O4 La1 O1 130.92(8) 1_666 . ?
O6 La1 O1 117.43(9) . . ?
O2W La1 C6 91.55(12) . 1_666 ?
O1W La1 C6 93.34(11) . 1_666 ?
O1 La1 C6 97.40(10) 2_765 1_666 ?
O2 La1 C6 153.07(10) . 1_666 ?
O5 La1 C6 112.80(10) . 1_666 ?
O3 La1 C6 84.03(10) 2_664 1_666 ?
O3 La1 C6 25.56(9) 1_666 1_666 ?
O4 La1 C6 24.77(9) 1_666 1_666 ?
O6 La1 C6 63.52(10) . 1_666 ?
O1 La1 C6 155.66(10) . 1_666 ?
O2W La1 C7 139.90(12) . . ?
O1W La1 C7 79.16(12) . . ?
O1 La1 C7 68.66(10) 2_765 . ?
O2 La1 C7 105.40(11) . . ?
O5 La1 C7 25.37(10) . . ?
O3 La1 C7 152.13(10) 2_664 . ?
O3 La1 C7 97.81(10) 1_666 . ?
O4 La1 C7 88.09(11) 1_666 . ?
O6 La1 C7 24.69(9) . . ?
O1 La1 C7 93.64(10) . . ?
C6 La1 C7 87.84(11) 1_666 . ?
C1 O1 La1 150.2(3) . 2_765 ?
C1 O1 La1 90.7(2) . . ?
La1 O1 La1 119.01(10) 2_765 . ?
C1 O2 La1 97.9(2) . . ?
C6 O3 La1 128.5(3) . 2_664 ?
C6 O3 La1 92.5(2) . 1_444 ?
La1 O3 La1 114.97(9) 2_664 1_444 ?
C6 O4 La1 93.0(2) . 1_444 ?
C7 O5 La1 94.4(2) . . ?
C7 O6 La1 91.6(2) . . ?
La1 O1W H1WA 107(4) . . ?
La1 O1W H1WB 125(4) . . ?
H1WA O1W H1WB 107(5) . . ?
La1 O2W H2WA 138(4) . . ?
La1 O2W H2WB 119(4) . . ?
H2WA O2W H2WB 101(4) . . ?
H3WA O3W H3WB 104(5) . . ?
O4W O4W H4WA 37(8) 2_776 . ?
O4W O4W H4WB 70(7) 2_776 . ?
H4WA O4W H4WB 106(8) . . ?
O2 C1 O1 121.1(4) . . ?
O2 C1 C2 121.4(4) . . ?
O1 C1 C2 117.4(4) . . ?
O2 C1 La1 58.1(2) . . ?
O1 C1 La1 64.2(2) . . ?
C2 C1 La1 166.0(3) . . ?
C3 C2 C1 123.1(4) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C2 C3 C4 122.3(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 124.3(4) . . ?
C5 C4 H4 117.9 . . ?
C3 C4 H4 117.9 . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
O4 C6 O3 119.9(4) . . ?
O4 C6 C5 121.2(4) . . ?
O3 C6 C5 118.7(4) . . ?
O4 C6 La1 62.3(2) . 1_444 ?
O3 C6 La1 62.0(2) . 1_444 ?
C5 C6 La1 154.8(3) . 1_444 ?
O6 C7 O5 120.9(4) . . ?
O6 C7 C8 121.8(4) . . ?
O5 C7 C8 117.0(4) . . ?
O6 C7 La1 63.7(2) . . ?
O5 C7 La1 60.2(2) . . ?
C8 C7 La1 156.1(3) . . ?
C9 C8 C7 122.6(4) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C9 124.4(6) . 2_766 ?
C8 C9 H9 117.8 . . ?
C9 C9 H9 117.8 2_766 . ?

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
O2W La1 O1 C1 -104.0(3) . . . . ?
O1W La1 O1 C1 34.4(3) . . . . ?
O1 La1 O1 C1 177.3(3) 2_765 . . . ?
O2 La1 O1 C1 6.9(2) . . . . ?
O5 La1 O1 C1 99.6(2) . . . . ?
O3 La1 O1 C1 -44.5(2) 2_664 . . . ?
O3 La1 O1 C1 -69.5(5) 1_666 . . . ?
O4 La1 O1 C1 -155.1(2) 1_666 . . . ?
O6 La1 O1 C1 121.2(2) . . . . ?
C6 La1 O1 C1 -153.0(3) 1_666 . . . ?
C7 La1 O1 C1 114.2(2) . . . . ?
O2W La1 O1 La1 78.68(14) . . . 2_765 ?
O1W La1 O1 La1 -142.89(13) . . . 2_765 ?
O1 La1 O1 La1 0.001(2) 2_765 . . 2_765 ?
O2 La1 O1 La1 -170.44(19) . . . 2_765 ?
O5 La1 O1 La1 -77.77(12) . . . 2_765 ?
O3 La1 O1 La1 138.14(12) 2_664 . . 2_765 ?
O3 La1 O1 La1 113.2(4) 1_666 . . 2_765 ?
O4 La1 O1 La1 27.53(18) 1_666 . . 2_765 ?
O6 La1 O1 La1 -56.17(15) . . . 2_765 ?
C6 La1 O1 La1 29.7(3) 1_666 . . 2_765 ?
C7 La1 O1 La1 -63.10(14) . . . 2_765 ?
O2W La1 O2 C1 55.6(3) . . . . ?
O1W La1 O2 C1 -159.2(3) . . . . ?
O1 La1 O2 C1 -16.0(3) 2_765 . . . ?
O5 La1 O2 C1 -82.4(3) . . . . ?
O3 La1 O2 C1 120.7(3) 2_664 . . . ?
O3 La1 O2 C1 158.7(2) 1_666 . . . ?
O4 La1 O2 C1 87.4(4) 1_666 . . . ?
O6 La1 O2 C1 -104.6(3) . . . . ?
O1 La1 O2 C1 -7.2(2) . . . . ?
C6 La1 O2 C1 154.6(3) 1_666 . . . ?
C7 La1 O2 C1 -88.3(3) . . . . ?
O2W La1 O5 C7 109.5(3) . . . . ?
O1W La1 O5 C7 -97.9(2) . . . . ?
O1 La1 O5 C7 79.4(2) 2_765 . . . ?
O2 La1 O5 C7 -166.6(2) . . . . ?
O3 La1 O5 C7 -125.2(2) 2_664 . . . ?
O3 La1 O5 C7 -38.6(3) 1_666 . . . ?
O4 La1 O5 C7 16.0(3) 1_666 . . . ?
O6 La1 O5 C7 -10.6(2) . . . . ?
O1 La1 O5 C7 143.8(2) . . . . ?
C6 La1 O5 C7 -10.9(3) 1_666 . . . ?
O2W La1 O6 C7 -109.5(3) . . . . ?
O1W La1 O6 C7 90.5(3) . . . . ?
O1 La1 O6 C7 -64.7(3) 2_765 . . . ?
O2 La1 O6 C7 40.4(3) . . . . ?
O5 La1 O6 C7 10.9(2) . . . . ?
O3 La1 O6 C7 143.2(2) 2_664 . . . ?
O3 La1 O6 C7 165.4(3) 1_666 . . . ?
O4 La1 O6 C7 -142.7(3) 1_666 . . . ?
O1 La1 O6 C7 -16.8(3) . . . . ?
C6 La1 O6 C7 -169.4(3) 1_666 . . . ?
La1 O2 C1 O1 13.5(4) . . . . ?
La1 O2 C1 C2 -163.6(3) . . . . ?
La1 O1 C1 O2 162.6(3) 2_765 . . . ?
La1 O1 C1 O2 -12.7(4) . . . . ?
La1 O1 C1 C2 -20.2(8) 2_765 . . . ?
La1 O1 C1 C2 164.5(3) . . . . ?
La1 O1 C1 La1 175.3(5) 2_765 . . . ?
O2W La1 C1 O2 -123.0(3) . . . . ?
O1W La1 C1 O2 19.1(3) . . . . ?
O1 La1 C1 O2 164.9(3) 2_765 . . . ?
O5 La1 C1 O2 93.1(3) . . . . ?
O3 La1 C1 O2 -55.6(3) 2_664 . . . ?
O3 La1 C1 O2 -34.1(4) 1_666 . . . ?
O4 La1 C1 O2 -150.1(2) 1_666 . . . ?
O6 La1 C1 O2 93.4(3) . . . . ?
O1 La1 C1 O2 167.2(4) . . . . ?
C6 La1 C1 O2 -87.0(7) 1_666 . . . ?
C7 La1 C1 O2 97.9(3) . . . . ?
O2W La1 C1 O1 69.8(2) . . . . ?
O1W La1 C1 O1 -148.1(2) . . . . ?
O1 La1 C1 O1 -2.3(3) 2_765 . . . ?
O2 La1 C1 O1 -167.2(4) . . . . ?
O5 La1 C1 O1 -74.1(2) . . . . ?
O3 La1 C1 O1 137.2(2) 2_664 . . . ?
O3 La1 C1 O1 158.7(2) 1_666 . . . ?
O4 La1 C1 O1 42.7(4) 1_666 . . . ?
O6 La1 C1 O1 -73.8(3) . . . . ?
C6 La1 C1 O1 105.8(6) 1_666 . . . ?
C7 La1 C1 O1 -69.3(2) . . . . ?
O2W La1 C1 C2 -30.5(12) . . . . ?
O1W La1 C1 C2 111.6(12) . . . . ?
O1 La1 C1 C2 -102.6(12) 2_765 . . . ?
O2 La1 C1 C2 92.5(12) . . . . ?
O5 La1 C1 C2 -174.4(12) . . . . ?
O3 La1 C1 C2 36.9(12) 2_664 . . . ?
O3 La1 C1 C2 58.4(13) 1_666 . . . ?
O4 La1 C1 C2 -57.6(13) 1_666 . . . ?
O6 La1 C1 C2 -174.0(12) . . . . ?
O1 La1 C1 C2 -100.3(13) . . . . ?
C6 La1 C1 C2 5.5(16) 1_666 . . . ?
C7 La1 C1 C2 -169.6(12) . . . . ?
O2 C1 C2 C3 0.6(7) . . . . ?
O1 C1 C2 C3 -176.6(4) . . . . ?
La1 C1 C2 C3 -83.3(13) . . . . ?
C1 C2 C3 C4 177.1(4) . . . . ?
C2 C3 C4 C5 179.5(4) . . . . ?
C3 C4 C5 C6 -177.4(4) . . . . ?
La1 O4 C6 O3 -23.8(4) 1_444 . . . ?
La1 O4 C6 C5 151.3(4) 1_444 . . . ?
La1 O3 C6 O4 -101.2(4) 2_664 . . . ?
La1 O3 C6 O4 23.9(4) 1_444 . . . ?
La1 O3 C6 C5 83.6(4) 2_664 . . . ?
La1 O3 C6 C5 -151.4(3) 1_444 . . . ?
La1 O3 C6 La1 -125.1(3) 2_664 . . 1_444 ?
C4 C5 C6 O4 -3.0(7) . . . . ?
C4 C5 C6 O3 172.2(4) . . . . ?
C4 C5 C6 La1 87.6(8) . . . 1_444 ?
La1 O6 C7 O5 -19.8(4) . . . . ?
La1 O6 C7 C8 153.4(4) . . . . ?
La1 O5 C7 O6 20.4(4) . . . . ?
La1 O5 C7 C8 -153.0(3) . . . . ?
O2W La1 C7 O6 99.3(3) . . . . ?
O1W La1 C7 O6 -84.4(3) . . . . ?
O1 La1 C7 O6 108.3(3) 2_765 . . . ?
O2 La1 C7 O6 -146.8(2) . . . . ?
O5 La1 C7 O6 -160.5(4) . . . . ?
O3 La1 C7 O6 -63.4(4) 2_664 . . . ?
O3 La1 C7 O6 -14.1(3) 1_666 . . . ?
O4 La1 C7 O6 34.2(3) 1_666 . . . ?
O1 La1 C7 O6 165.1(3) . . . . ?
C6 La1 C7 O6 9.5(3) 1_666 . . . ?
O2W La1 C7 O5 -100.2(3) . . . . ?
O1W La1 C7 O5 76.1(2) . . . . ?
O1 La1 C7 O5 -91.3(2) 2_765 . . . ?
O2 La1 C7 O5 13.7(2) . . . . ?
O3 La1 C7 O5 97.0(3) 2_664 . . . ?
O3 La1 C7 O5 146.4(2) 1_666 . . . ?
O4 La1 C7 O5 -165.3(2) 1_666 . . . ?
O6 La1 C7 O5 160.5(4) . . . . ?
O1 La1 C7 O5 -34.4(2) . . . . ?
C6 La1 C7 O5 169.9(2) 1_666 . . . ?
O2W La1 C7 C8 -10.3(9) . . . . ?
O1W La1 C7 C8 166.1(8) . . . . ?
O1 La1 C7 C8 -1.3(8) 2_765 . . . ?
O2 La1 C7 C8 103.7(8) . . . . ?
O5 La1 C7 C8 90.0(8) . . . . ?
O3 La1 C7 C8 -173.0(7) 2_664 . . . ?
O3 La1 C7 C8 -123.7(8) 1_666 . . . ?
O4 La1 C7 C8 -75.3(8) 1_666 . . . ?
O6 La1 C7 C8 -109.6(9) . . . . ?
O1 La1 C7 C8 55.6(8) . . . . ?
C6 La1 C7 C8 -100.1(8) 1_666 . . . ?
O6 C7 C8 C9 -20.0(7) . . . . ?
O5 C7 C8 C9 153.4(4) . . . . ?
La1 C7 C8 C9 76.4(9) . . . . ?
C7 C8 C9 C9 -173.0(5) . . . 2_766 ?

_diffrn_measured_fraction_theta_max 0.623
_diffrn_reflns_theta_full        25.295
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.151
