# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_as
_database_code_depnum_ccdc_archive 'CCDC 1454151'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H15 Eu O8'
_chemical_formula_weight         547.29

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.02(5)
_cell_length_b                   13.317(19)
_cell_length_c                   14.22(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.739(15)
_cell_angle_gamma                90
_cell_volume                     6123(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.079
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18259
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.260
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             5406
_reflns_number_gt                3539
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1105P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5406
_refine_ls_number_parameters     271
_refine_ls_number_restraints     437
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1891
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1168(3) 0.7505(10) 0.5039(7) 0.0588(19) Uani 1 1 d . U . . .
C2 C 1.0781(3) 0.7739(8) 0.5405(8) 0.063(2) Uani 1 1 d . U . . .
C3 C 1.0697(3) 0.8712(9) 0.5654(7) 0.065(2) Uani 1 1 d . U . . .
H3 H 1.0882 0.9228 0.5608 0.079 Uiso 1 1 calc R U . . .
C4 C 1.0336(3) 0.8910(9) 0.5974(7) 0.066(2) Uani 1 1 d . U . . .
H4 H 1.0293 0.9559 0.6175 0.080 Uiso 1 1 calc R U . . .
C5 C 1.0043(3) 0.8219(8) 0.6010(7) 0.061(2) Uani 1 1 d . U . . .
C6 C 1.0128(4) 0.7297(10) 0.5786(10) 0.086(3) Uani 1 1 d . U . . .
H6 H 0.9932 0.6805 0.5826 0.103 Uiso 1 1 calc R U . . .
C7 C 1.0495(4) 0.6988(10) 0.5488(10) 0.085(3) Uani 1 1 d . U . . .
H7 H 1.0542 0.6319 0.5355 0.102 Uiso 1 1 calc R U . . .
C8 C 0.9649(3) 0.8490(9) 0.6291(7) 0.059(2) Uani 1 1 d . U . . .
C9 C 0.9492(3) 0.9440(9) 0.6202(7) 0.063(2) Uani 1 1 d . U . . .
H9 H 0.9649 0.9955 0.6016 0.076 Uiso 1 1 calc R U . . .
C10 C 0.9106(3) 0.9655(8) 0.6382(6) 0.056(2) Uani 1 1 d . U . . .
H10 H 0.9004 1.0307 0.6291 0.067 Uiso 1 1 calc R U . . .
C11 C 0.8869(3) 0.8932(8) 0.6693(6) 0.0499(18) Uani 1 1 d . U . . .
C12 C 0.9033(3) 0.7976(8) 0.6814(7) 0.059(2) Uani 1 1 d . U . . .
H12 H 0.8882 0.7477 0.7046 0.071 Uiso 1 1 calc R U . . .
C13 C 0.9408(3) 0.7734(9) 0.6606(8) 0.066(2) Uani 1 1 d . U . . .
H13 H 0.9504 0.7076 0.6672 0.079 Uiso 1 1 calc R U . . .
C14 C 0.8444(3) 0.9136(7) 0.6827(6) 0.0457(17) Uani 1 1 d . U . . .
C15 C 0.8200(2) 0.9853(7) 0.6277(6) 0.0450(18) Uani 1 1 d . U . . .
H15 H 0.8311 1.0253 0.5857 0.054 Uiso 1 1 calc R U . . .
C16 C 0.7791(2) 0.9980(7) 0.6346(6) 0.0451(17) Uani 1 1 d . U . . .
C17 C 0.7633(3) 0.9420(7) 0.7014(6) 0.0475(18) Uani 1 1 d . U . . .
H17 H 0.7357 0.9491 0.7055 0.057 Uiso 1 1 calc R U . . .
C18 C 0.7879(3) 0.8775(7) 0.7604(5) 0.0477(18) Uani 1 1 d . U . . .
C19 C 0.8278(3) 0.8593(7) 0.7500(6) 0.0482(19) Uani 1 1 d . U . . .
H19 H 0.8437 0.8109 0.7878 0.058 Uiso 1 1 calc R U . . .
C20 C 0.7530(2) 1.0709(7) 0.5715(6) 0.0435(17) Uani 1 1 d . U . . .
C21 C 0.7706(3) 0.8157(7) 0.8356(6) 0.0487(18) Uani 1 1 d . U . . .
Eu1 Eu 1.19208(2) 0.70332(4) 0.45242(3) 0.0410(2) Uani 1 1 d . U . . .
O1 O 1.1605(2) 0.5566(7) 0.3620(6) 0.091(3) Uani 1 1 d . U . . .
H1A H 1.1785 0.5265 0.3371 0.137 Uiso 1 1 d R U . . .
H1B H 1.1359 0.5368 0.3595 0.137 Uiso 1 1 d R U . . .
O2 O 1.1572(3) 0.7725(7) 0.3004(5) 0.089(3) Uani 1 1 d . U . . .
H2A H 1.1732 0.7702 0.2607 0.133 Uiso 1 1 d R U . . .
H2B H 1.1319 0.7891 0.2926 0.133 Uiso 1 1 d R U . . .
O3 O 1.1376(2) 0.8211(6) 0.4812(5) 0.0648(18) Uani 1 1 d . U . . .
O4 O 1.1274(2) 0.6595(6) 0.5036(5) 0.0718(19) Uani 1 1 d . U . . .
O5 O 0.7944(2) 0.7544(6) 0.8844(4) 0.0534(15) Uani 1 1 d . U . . .
O6 O 0.73498(18) 0.8390(5) 0.8436(4) 0.0583(16) Uani 1 1 d . U . . .
O7 O 0.71548(18) 1.0538(5) 0.5496(4) 0.0535(15) Uani 1 1 d . U . . .
O8 O 0.76868(17) 1.1495(5) 0.5422(4) 0.0472(14) Uani 1 1 d . 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
C1 O3 1.246(13) . ?
C1 O4 1.261(14) . ?
C1 C2 1.506(14) . ?
C1 Eu1 2.802(10) . ?
C2 C3 1.387(14) . ?
C2 C7 1.397(16) . ?
C3 C4 1.387(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.343(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.313(15) . ?
C5 C8 1.482(13) . ?
C6 C7 1.423(16) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.362(14) . ?
C8 C13 1.410(14) . ?
C9 C10 1.380(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(13) . ?
C11 C14 1.482(11) . ?
C12 C13 1.372(14) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.385(12) . ?
C14 C19 1.398(11) . ?
C15 C16 1.382(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(11) . ?
C16 C20 1.475(12) . ?
C17 C18 1.350(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(11) . ?
C18 C21 1.548(11) . ?
C19 H19 0.9300 . ?
C20 O7 1.237(10) . ?
C20 O8 1.275(10) . ?
C20 Eu1 2.940(9) 3_455 ?
C21 O5 1.242(11) . ?
C21 O6 1.244(10) . ?
Eu1 O8 2.342(7) 5_776 ?
Eu1 O6 2.369(6) 8_565 ?
Eu1 O5 2.372(6) 2_756 ?
Eu1 O2 2.415(7) . ?
Eu1 O1 2.451(8) . ?
Eu1 O7 2.458(7) 3_545 ?
Eu1 O4 2.463(7) . ?
Eu1 O3 2.484(7) . ?
Eu1 O8 2.688(6) 3_545 ?
Eu1 C20 2.940(9) 3_545 ?
Eu1 Eu1 3.988(5) 7_766 ?
Eu1 H2A 2.8160 . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8478 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8493 . ?
O5 Eu1 2.372(6) 2_756 ?
O6 Eu1 2.369(6) 8_466 ?
O7 Eu1 2.458(7) 3_455 ?
O8 Eu1 2.342(7) 5_776 ?
O8 Eu1 2.688(6) 3_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 O4 123.8(9) . . ?
O3 C1 C2 119.0(11) . . ?
O4 C1 C2 117.1(10) . . ?
O3 C1 Eu1 62.4(5) . . ?
O4 C1 Eu1 61.5(5) . . ?
C2 C1 Eu1 175.0(7) . . ?
C3 C2 C7 118.3(10) . . ?
C3 C2 C1 120.6(10) . . ?
C7 C2 C1 121.1(11) . . ?
C2 C3 C4 119.4(10) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 123.8(11) . . ?
C5 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
C6 C5 C4 116.1(10) . . ?
C6 C5 C8 122.4(11) . . ?
C4 C5 C8 121.4(10) . . ?
C5 C6 C7 125.4(12) . . ?
C5 C6 H6 117.3 . . ?
C7 C6 H6 117.3 . . ?
C2 C7 C6 116.8(12) . . ?
C2 C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
C9 C8 C13 117.7(9) . . ?
C9 C8 C5 122.6(9) . . ?
C13 C8 C5 119.5(10) . . ?
C8 C9 C10 121.5(10) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 121.6(10) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 117.1(8) . . ?
C10 C11 C14 122.1(9) . . ?
C12 C11 C14 120.6(8) . . ?
C13 C12 C11 122.5(10) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C8 119.5(10) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
C15 C14 C19 118.7(8) . . ?
C15 C14 C11 120.8(7) . . ?
C19 C14 C11 120.5(8) . . ?
C16 C15 C14 120.5(8) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.4(8) . . ?
C15 C16 C20 119.6(7) . . ?
C17 C16 C20 121.0(8) . . ?
C18 C17 C16 120.3(8) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.8(8) . . ?
C17 C18 C21 120.6(7) . . ?
C19 C18 C21 118.4(8) . . ?
C18 C19 C14 120.0(8) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
O7 C20 O8 121.4(8) . . ?
O7 C20 C16 117.6(8) . . ?
O8 C20 C16 121.0(7) . . ?
O7 C20 Eu1 55.4(4) . 3_455 ?
O8 C20 Eu1 66.0(4) . 3_455 ?
C16 C20 Eu1 172.8(6) . 3_455 ?
O5 C21 O6 128.0(8) . . ?
O5 C21 C18 117.0(8) . . ?
O6 C21 C18 114.8(8) . . ?
O8 Eu1 O6 79.6(2) 5_776 8_565 ?
O8 Eu1 O5 74.6(2) 5_776 2_756 ?
O6 Eu1 O5 133.5(2) 8_565 2_756 ?
O8 Eu1 O2 82.5(3) 5_776 . ?
O6 Eu1 O2 75.3(3) 8_565 . ?
O5 Eu1 O2 136.6(3) 2_756 . ?
O8 Eu1 O1 149.0(2) 5_776 . ?
O6 Eu1 O1 73.4(3) 8_565 . ?
O5 Eu1 O1 135.8(3) 2_756 . ?
O2 Eu1 O1 76.1(3) . . ?
O8 Eu1 O7 123.4(2) 5_776 3_545 ?
O6 Eu1 O7 90.8(2) 8_565 3_545 ?
O5 Eu1 O7 73.0(3) 2_756 3_545 ?
O2 Eu1 O7 148.3(3) . 3_545 ?
O1 Eu1 O7 72.6(3) . 3_545 ?
O8 Eu1 O4 134.1(2) 5_776 . ?
O6 Eu1 O4 143.8(3) 8_565 . ?
O5 Eu1 O4 77.3(2) 2_756 . ?
O2 Eu1 O4 94.1(3) . . ?
O1 Eu1 O4 70.4(3) . . ?
O7 Eu1 O4 80.4(2) 3_545 . ?
O8 Eu1 O3 83.1(2) 5_776 . ?
O6 Eu1 O3 143.9(2) 8_565 . ?
O5 Eu1 O3 69.9(2) 2_756 . ?
O2 Eu1 O3 71.2(3) . . ?
O1 Eu1 O3 110.2(3) . . ?
O7 Eu1 O3 125.1(2) 3_545 . ?
O4 Eu1 O3 53.1(2) . . ?
O8 Eu1 O8 75.3(2) 5_776 3_545 ?
O6 Eu1 O8 67.5(2) 8_565 3_545 ?
O5 Eu1 O8 68.9(2) 2_756 3_545 ?
O2 Eu1 O8 139.2(2) . 3_545 ?
O1 Eu1 O8 107.2(3) . 3_545 ?
O7 Eu1 O8 50.15(19) 3_545 3_545 ?
O4 Eu1 O8 125.8(2) . 3_545 ?
O3 Eu1 O8 137.2(2) . 3_545 ?
O8 Eu1 C1 108.6(3) 5_776 . ?
O6 Eu1 C1 154.7(3) 8_565 . ?
O5 Eu1 C1 71.4(3) 2_756 . ?
O2 Eu1 C1 82.1(3) . . ?
O1 Eu1 C1 90.6(3) . . ?
O7 Eu1 C1 103.2(3) 3_545 . ?
O4 Eu1 C1 26.7(3) . . ?
O3 Eu1 C1 26.4(3) . . ?
O8 Eu1 C1 137.3(3) 3_545 . ?
O8 Eu1 C20 100.0(2) 5_776 3_545 ?
O6 Eu1 C20 78.7(2) 8_565 3_545 ?
O5 Eu1 C20 68.8(2) 2_756 3_545 ?
O2 Eu1 C20 152.9(3) . 3_545 ?
O1 Eu1 C20 89.6(3) . 3_545 ?
O7 Eu1 C20 24.5(2) 3_545 3_545 ?
O4 Eu1 C20 102.8(3) . 3_545 ?
O3 Eu1 C20 135.9(2) . 3_545 ?
O8 Eu1 C20 25.7(2) 3_545 3_545 ?
C1 Eu1 C20 121.6(3) . 3_545 ?
O8 Eu1 Eu1 40.70(14) 5_776 7_766 ?
O6 Eu1 Eu1 68.67(17) 8_565 7_766 ?
O5 Eu1 Eu1 66.54(16) 2_756 7_766 ?
O2 Eu1 Eu1 115.7(2) . 7_766 ?
O1 Eu1 Eu1 134.61(19) . 7_766 ?
O7 Eu1 Eu1 83.78(15) 3_545 7_766 ?
O4 Eu1 Eu1 143.43(19) . 7_766 ?
O3 Eu1 Eu1 115.1(2) . 7_766 ?
O8 Eu1 Eu1 34.61(15) 3_545 7_766 ?
C1 Eu1 Eu1 133.0(2) . 7_766 ?
C20 Eu1 Eu1 59.62(19) 3_545 7_766 ?
O8 Eu1 H2A 77.2 5_776 . ?
O6 Eu1 H2A 59.1 8_565 . ?
O5 Eu1 H2A 144.8 2_756 . ?
O2 Eu1 H2A 16.5 . . ?
O1 Eu1 H2A 76.0 . . ?
O7 Eu1 H2A 141.6 3_545 . ?
O4 Eu1 H2A 109.1 . . ?
O3 Eu1 H2A 86.3 . . ?
O8 Eu1 H2A 123.0 3_545 . ?
C1 Eu1 H2A 98.6 . . ?
C20 Eu1 H2A 137.6 3_545 . ?
Eu1 Eu1 H2A 103.8 7_766 . ?
Eu1 O1 H1A 109.7 . . ?
Eu1 O1 H1B 124.8 . . ?
H1A O1 H1B 125.3 . . ?
Eu1 O2 H2A 109.5 . . ?
Eu1 O2 H2B 119.5 . . ?
H2A O2 H2B 130.6 . . ?
C1 O3 Eu1 91.2(7) . . ?
C1 O4 Eu1 91.8(6) . . ?
C21 O5 Eu1 135.0(6) . 2_756 ?
C21 O6 Eu1 134.6(6) . 8_466 ?
C20 O7 Eu1 100.2(5) . 3_455 ?
C20 O8 Eu1 159.2(5) . 5_776 ?
C20 O8 Eu1 88.3(5) . 3_455 ?
Eu1 O8 Eu1 104.7(2) 5_776 3_455 ?

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
O3 C1 C2 C3 -11.9(15) . . . . ?
O4 C1 C2 C3 164.1(10) . . . . ?
O3 C1 C2 C7 167.1(11) . . . . ?
O4 C1 C2 C7 -16.9(16) . . . . ?
C7 C2 C3 C4 -0.1(16) . . . . ?
C1 C2 C3 C4 178.9(9) . . . . ?
C2 C3 C4 C5 -3.9(16) . . . . ?
C3 C4 C5 C6 4.7(17) . . . . ?
C3 C4 C5 C8 -175.4(9) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C8 C5 C6 C7 178.3(12) . . . . ?
C3 C2 C7 C6 2.6(18) . . . . ?
C1 C2 C7 C6 -176.4(11) . . . . ?
C5 C6 C7 C2 -2(2) . . . . ?
C6 C5 C8 C9 -156.5(12) . . . . ?
C4 C5 C8 C9 23.6(16) . . . . ?
C6 C5 C8 C13 19.3(16) . . . . ?
C4 C5 C8 C13 -160.5(10) . . . . ?
C13 C8 C9 C10 -2.1(15) . . . . ?
C5 C8 C9 C10 173.8(9) . . . . ?
C8 C9 C10 C11 2.5(15) . . . . ?
C9 C10 C11 C12 -0.3(14) . . . . ?
C9 C10 C11 C14 -175.9(8) . . . . ?
C10 C11 C12 C13 -2.2(15) . . . . ?
C14 C11 C12 C13 173.4(9) . . . . ?
C11 C12 C13 C8 2.6(16) . . . . ?
C9 C8 C13 C12 -0.3(15) . . . . ?
C5 C8 C13 C12 -176.4(10) . . . . ?
C10 C11 C14 C15 29.3(13) . . . . ?
C12 C11 C14 C15 -146.2(9) . . . . ?
C10 C11 C14 C19 -152.0(9) . . . . ?
C12 C11 C14 C19 32.5(13) . . . . ?
C19 C14 C15 C16 -4.4(13) . . . . ?
C11 C14 C15 C16 174.3(8) . . . . ?
C14 C15 C16 C17 3.6(13) . . . . ?
C14 C15 C16 C20 -176.7(8) . . . . ?
C15 C16 C17 C18 1.4(13) . . . . ?
C20 C16 C17 C18 -178.3(8) . . . . ?
C16 C17 C18 C19 -5.7(14) . . . . ?
C16 C17 C18 C21 179.4(8) . . . . ?
C17 C18 C19 C14 4.9(14) . . . . ?
C21 C18 C19 C14 179.9(8) . . . . ?
C15 C14 C19 C18 0.1(13) . . . . ?
C11 C14 C19 C18 -178.6(9) . . . . ?
C15 C16 C20 O7 150.9(8) . . . . ?
C17 C16 C20 O7 -29.4(13) . . . . ?
C15 C16 C20 O8 -30.3(12) . . . . ?
C17 C16 C20 O8 149.4(8) . . . . ?
C17 C18 C21 O5 176.8(9) . . . . ?
C19 C18 C21 O5 1.8(13) . . . . ?
C17 C18 C21 O6 -7.7(13) . . . . ?
C19 C18 C21 O6 177.2(9) . . . . ?
O4 C1 O3 Eu1 -1.1(10) . . . . ?
C2 C1 O3 Eu1 174.5(8) . . . . ?
O3 C1 O4 Eu1 1.1(10) . . . . ?
C2 C1 O4 Eu1 -174.6(8) . . . . ?
O6 C21 O5 Eu1 -34.4(17) . . . 2_756 ?
C18 C21 O5 Eu1 140.3(7) . . . 2_756 ?
O5 C21 O6 Eu1 4.3(17) . . . 8_466 ?
C18 C21 O6 Eu1 -170.6(6) . . . 8_466 ?
O8 C20 O7 Eu1 -0.8(9) . . . 3_455 ?
C16 C20 O7 Eu1 178.0(6) . . . 3_455 ?
O7 C20 O8 Eu1 130.1(13) . . . 5_776 ?
C16 C20 O8 Eu1 -48.7(19) . . . 5_776 ?
Eu1 C20 O8 Eu1 129.4(15) 3_455 . . 5_776 ?
O7 C20 O8 Eu1 0.7(8) . . . 3_455 ?
C16 C20 O8 Eu1 -178.1(7) . . . 3_455 ?

_refine_diff_density_max         2.373
_refine_diff_density_min         -2.344
_refine_diff_density_rms         0.163

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.184 -0.290 0.110 3074 949 ' '
_platon_squeeze_details          ?



_shelxl_version_number           2013-2

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

data_a-sr
_database_code_depnum_ccdc_archive 'CCDC 1454152'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H15 O8 Tb'
_chemical_formula_weight         554.25

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.13(2)
_cell_length_b                   13.572(8)
_cell_length_c                   14.049(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.324(7)
_cell_angle_gamma                90
_cell_volume                     6195(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.313
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21591
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.253
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             5473
_reflns_number_gt                4065
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0270P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5473
_refine_ls_number_parameters     271
_refine_ls_number_restraints     437
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.24734(15) -0.0758(4) 0.9260(3) 0.0367(13) Uani 1 1 d . U . . .
C2 C 0.22109(13) -0.0025(4) 0.8636(3) 0.0321(12) Uani 1 1 d . U . . .
C3 C 0.23778(14) 0.0538(4) 0.7989(4) 0.0380(13) Uani 1 1 d . U . . .
H3 H 0.2652 0.0462 0.7944 0.046 Uiso 1 1 calc R U . . .
C4 C 0.21328(13) 0.1216(4) 0.7409(3) 0.0308(11) Uani 1 1 d . U . . .
C5 C 0.17282(13) 0.1362(4) 0.7518(3) 0.0360(12) Uani 1 1 d . U . . .
H5 H 0.1567 0.1830 0.7134 0.043 Uiso 1 1 calc R U . . .
C6 C 0.15605(14) 0.0831(4) 0.8180(4) 0.0364(13) Uani 1 1 d . U . . .
C7 C 0.18012(14) 0.0116(4) 0.8722(4) 0.0387(13) Uani 1 1 d . U . . .
H7 H 0.1689 -0.0275 0.9148 0.046 Uiso 1 1 calc R U . . .
C8 C 0.22974(14) 0.1781(4) 0.6643(4) 0.0333(12) Uani 1 1 d . U . . .
C9 C 0.11361(13) 0.1029(5) 0.8332(3) 0.0388(14) Uani 1 1 d . U . . .
C10 C 0.09764(16) 0.1987(5) 0.8216(5) 0.0521(16) Uani 1 1 d . U . . .
H10 H 0.1131 0.2486 0.8009 0.063 Uiso 1 1 calc R U . . .
C11 C 0.05892(16) 0.2199(5) 0.8407(5) 0.0548(17) Uani 1 1 d . U . . .
H11 H 0.0489 0.2839 0.8321 0.066 Uiso 1 1 calc R U . . .
C12 C 0.03549(14) 0.1499(5) 0.8714(4) 0.0425(14) Uani 1 1 d . U . . .
C13 C 0.05062(15) 0.0527(5) 0.8817(4) 0.0532(16) Uani 1 1 d . U . . .
H13 H 0.0349 0.0030 0.9020 0.064 Uiso 1 1 calc R U . . .
C14 C 0.08964(14) 0.0309(5) 0.8613(4) 0.0498(15) Uani 1 1 d . U . . .
H14 H 0.0992 -0.0336 0.8671 0.060 Uiso 1 1 calc R U . . .
C15 C -0.00460(15) 0.1735(5) 0.9004(4) 0.0480(16) Uani 1 1 d . U . . .
C16 C -0.0132(2) 0.2667(6) 0.9238(7) 0.090(3) Uani 1 1 d . U . . .
H16 H 0.0062 0.3160 0.9224 0.108 Uiso 1 1 calc R U . . .
C17 C -0.0503(2) 0.2907(6) 0.9499(7) 0.094(3) Uani 1 1 d . U . . .
H17 H -0.0560 0.3561 0.9622 0.113 Uiso 1 1 calc R U . . .
C18 C -0.07872(15) 0.2190(5) 0.9576(4) 0.0472(16) Uani 1 1 d . U . . .
C19 C -0.07085(16) 0.1261(5) 0.9315(5) 0.0567(17) Uani 1 1 d . U . . .
H19 H -0.0904 0.0773 0.9330 0.068 Uiso 1 1 calc R U . . .
C20 C -0.03417(16) 0.1011(5) 0.9024(4) 0.0565(17) Uani 1 1 d . U . . .
H20 H -0.0296 0.0367 0.8845 0.068 Uiso 1 1 calc R U . . .
C21 C -0.11746(15) 0.2445(6) 0.9919(4) 0.0440(14) Uani 1 1 d . U . . .
O1 O 0.34007(13) -0.0651(4) 1.1356(3) 0.0763(14) Uani 1 1 d . U . . .
H1A H 0.3647 -0.0849 1.1482 0.115 Uiso 1 1 d R U . . .
H1B H 0.3243 -0.0144 1.1302 0.115 Uiso 1 1 d R U . . .
O2 O 0.34208(14) -0.2706(4) 1.2006(3) 0.0819(17) Uani 1 1 d . U . . .
H2A H 0.3593 -0.3143 1.1913 0.123 Uiso 1 1 d R U . . .
H2B H 0.3361 -0.2359 1.2460 0.123 Uiso 1 1 d R U . . .
O3 O 0.28530(9) -0.0615(3) 0.9487(3) 0.0443(10) Uani 1 1 d . U . . .
O4 O 0.23082(10) -0.1519(3) 0.9556(2) 0.0369(8) Uani 1 1 d . U . . .
O5 O -0.13791(11) 0.1753(3) 1.0183(3) 0.0539(11) Uani 1 1 d . U . . .
O6 O -0.12862(11) 0.3313(3) 0.9934(3) 0.0565(12) Uani 1 1 d . U . . .
O7 O 0.20697(10) 0.2419(3) 0.6177(2) 0.0396(9) Uani 1 1 d . U . . .
O8 O 0.26590(9) 0.1581(3) 0.6553(2) 0.0436(10) Uani 1 1 d . U . . .
Tb1 Tb 0.30779(2) -0.20609(2) 1.04524(2) 0.02925(9) Uani 1 1 d . 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
C1 O3 1.251(6) . ?
C1 O4 1.276(6) . ?
C1 C2 1.488(7) . ?
C1 Tb1 2.937(5) . ?
C2 C3 1.384(7) . ?
C2 C7 1.399(6) . ?
C3 C4 1.382(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(6) . ?
C4 C8 1.508(7) . ?
C5 C6 1.377(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(7) . ?
C6 C9 1.488(6) . ?
C7 H7 0.9300 . ?
C8 O7 1.246(6) . ?
C8 O8 1.259(5) . ?
C9 C14 1.365(7) . ?
C9 C10 1.401(8) . ?
C10 C11 1.391(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.350(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(8) . ?
C12 C15 1.498(7) . ?
C13 C14 1.409(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.351(9) . ?
C15 C20 1.392(8) . ?
C16 C17 1.391(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.354(8) . ?
C18 C21 1.497(7) . ?
C19 C20 1.398(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O6 1.237(7) . ?
C21 O5 1.255(7) . ?
C21 Tb1 2.806(5) 3_455 ?
O1 Tb1 2.425(4) . ?
O1 H1A 0.8436 . ?
O1 H1B 0.8585 . ?
O2 Tb1 2.418(4) . ?
O2 H2A 0.8502 . ?
O2 H2B 0.8477 . ?
O3 Tb1 2.419(4) . ?
O4 Tb1 2.312(4) 7_547 ?
O4 Tb1 2.715(3) . ?
O5 Tb1 2.497(4) 3_455 ?
O6 Tb1 2.415(4) 3_455 ?
O7 Tb1 2.354(4) 4_556 ?
O8 Tb1 2.363(3) 6 ?
Tb1 O4 2.312(4) 7_547 ?
Tb1 O7 2.354(4) 4_546 ?
Tb1 O8 2.363(3) 6_556 ?
Tb1 O6 2.415(4) 3_545 ?
Tb1 O5 2.497(4) 3_545 ?
Tb1 C21 2.806(5) 3_545 ?
Tb1 Tb1 3.974(2) 7_547 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 O4 121.2(5) . . ?
O3 C1 C2 119.2(5) . . ?
O4 C1 C2 119.6(4) . . ?
O3 C1 Tb1 53.8(3) . . ?
O4 C1 Tb1 67.4(3) . . ?
C2 C1 Tb1 173.0(4) . . ?
C3 C2 C7 120.0(5) . . ?
C3 C2 C1 119.6(4) . . ?
C7 C2 C1 120.4(5) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 C8 120.4(4) . . ?
C5 C4 C8 119.8(4) . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 118.2(4) . . ?
C5 C6 C9 121.4(5) . . ?
C7 C6 C9 120.4(5) . . ?
C6 C7 C2 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O7 C8 O8 125.9(5) . . ?
O7 C8 C4 117.5(4) . . ?
O8 C8 C4 116.5(5) . . ?
C14 C9 C10 118.0(5) . . ?
C14 C9 C6 122.2(5) . . ?
C10 C9 C6 119.7(5) . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 121.8(6) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 118.4(5) . . ?
C11 C12 C15 122.2(6) . . ?
C13 C12 C15 119.3(5) . . ?
C12 C13 C14 119.8(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 121.2(6) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C20 118.3(5) . . ?
C16 C15 C12 120.4(6) . . ?
C20 C15 C12 121.3(6) . . ?
C15 C16 C17 121.5(7) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 120.7(7) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 117.9(6) . . ?
C19 C18 C21 121.7(6) . . ?
C17 C18 C21 120.4(6) . . ?
C18 C19 C20 122.0(6) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C19 119.4(6) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
O6 C21 O5 121.8(5) . . ?
O6 C21 C18 120.2(6) . . ?
O5 C21 C18 118.0(6) . . ?
O6 C21 Tb1 59.0(3) . 3_455 ?
O5 C21 Tb1 62.9(3) . 3_455 ?
C18 C21 Tb1 176.8(4) . 3_455 ?
Tb1 O1 H1A 99.7 . . ?
Tb1 O1 H1B 112.8 . . ?
H1A O1 H1B 145.1 . . ?
Tb1 O2 H2A 108.9 . . ?
Tb1 O2 H2B 109.9 . . ?
H2A O2 H2B 140.0 . . ?
C1 O3 Tb1 101.5(3) . . ?
C1 O4 Tb1 161.0(3) . 7_547 ?
C1 O4 Tb1 86.9(3) . . ?
Tb1 O4 Tb1 104.17(13) 7_547 . ?
C21 O5 Tb1 90.6(3) . 3_455 ?
C21 O6 Tb1 94.9(3) . 3_455 ?
C8 O7 Tb1 135.0(3) . 4_556 ?
C8 O8 Tb1 134.4(3) . 6 ?
O4 Tb1 O7 74.70(13) 7_547 4_546 ?
O4 Tb1 O8 80.65(13) 7_547 6_556 ?
O7 Tb1 O8 133.04(11) 4_546 6_556 ?
O4 Tb1 O6 133.50(14) 7_547 3_545 ?
O7 Tb1 O6 78.26(13) 4_546 3_545 ?
O8 Tb1 O6 143.03(14) 6_556 3_545 ?
O4 Tb1 O2 82.18(15) 7_547 . ?
O7 Tb1 O2 137.77(16) 4_546 . ?
O8 Tb1 O2 75.02(15) 6_556 . ?
O6 Tb1 O2 93.74(17) 3_545 . ?
O4 Tb1 O3 124.37(11) 7_547 . ?
O7 Tb1 O3 73.46(14) 4_546 . ?
O8 Tb1 O3 89.29(13) 6_556 . ?
O6 Tb1 O3 81.43(14) 3_545 . ?
O2 Tb1 O3 146.98(15) . . ?
O4 Tb1 O1 147.89(14) 7_547 . ?
O7 Tb1 O1 137.01(15) 4_546 . ?
O8 Tb1 O1 72.28(14) 6_556 . ?
O6 Tb1 O1 70.77(15) 3_545 . ?
O2 Tb1 O1 74.50(17) . . ?
O3 Tb1 O1 73.07(16) . . ?
O4 Tb1 O5 82.89(14) 7_547 3_545 ?
O7 Tb1 O5 71.19(13) 4_546 3_545 ?
O8 Tb1 O5 144.09(13) 6_556 3_545 ?
O6 Tb1 O5 52.60(14) 3_545 3_545 ?
O2 Tb1 O5 71.25(15) . 3_545 ?
O3 Tb1 O5 126.13(13) . 3_545 ?
O1 Tb1 O5 109.33(15) . 3_545 ?
O4 Tb1 O4 75.83(13) 7_547 . ?
O7 Tb1 O4 68.47(11) 4_546 . ?
O8 Tb1 O4 67.04(12) 6_556 . ?
O6 Tb1 O4 126.79(14) 3_545 . ?
O2 Tb1 O4 138.50(14) . . ?
O3 Tb1 O4 50.36(11) . . ?
O1 Tb1 O4 107.85(14) . . ?
O5 Tb1 O4 138.02(13) 3_545 . ?
O4 Tb1 C21 108.40(17) 7_547 3_545 ?
O7 Tb1 C21 72.20(14) 4_546 3_545 ?
O8 Tb1 C21 154.59(14) 6_556 3_545 ?
O6 Tb1 C21 26.05(16) 3_545 3_545 ?
O2 Tb1 C21 82.61(17) . 3_545 ?
O3 Tb1 C21 103.60(17) . 3_545 ?
O1 Tb1 C21 90.38(18) . 3_545 ?
O5 Tb1 C21 26.57(16) 3_545 3_545 ?
O4 Tb1 C21 137.64(14) . 3_545 ?
O4 Tb1 C1 100.62(14) 7_547 . ?
O7 Tb1 C1 68.73(14) 4_546 . ?
O8 Tb1 C1 77.59(13) 6_556 . ?
O6 Tb1 C1 103.82(15) 3_545 . ?
O2 Tb1 C1 151.62(15) . . ?
O3 Tb1 C1 24.66(13) . . ?
O1 Tb1 C1 90.28(16) . . ?
O5 Tb1 C1 137.07(14) 3_545 . ?
O4 Tb1 C1 25.71(12) . . ?
C21 Tb1 C1 122.03(17) 3_545 . ?
O4 Tb1 Tb1 41.49(8) 7_547 7_547 ?
O7 Tb1 Tb1 66.16(8) 4_546 7_547 ?
O8 Tb1 Tb1 68.83(9) 6_556 7_547 ?
O6 Tb1 Tb1 144.07(11) 3_545 7_547 ?
O2 Tb1 Tb1 115.63(13) . 7_547 ?
O3 Tb1 Tb1 83.83(8) . 7_547 ?
O1 Tb1 Tb1 134.61(11) . 7_547 ?
O5 Tb1 Tb1 115.84(11) 3_545 7_547 ?
O4 Tb1 Tb1 34.35(8) . 7_547 ?
C21 Tb1 Tb1 133.52(13) 3_545 7_547 ?
C1 Tb1 Tb1 59.45(11) . 7_547 ?

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
O3 C1 C2 C3 27.8(7) . . . . ?
O4 C1 C2 C3 -152.4(5) . . . . ?
O3 C1 C2 C7 -150.3(5) . . . . ?
O4 C1 C2 C7 29.5(8) . . . . ?
C7 C2 C3 C4 -2.0(8) . . . . ?
C1 C2 C3 C4 179.8(5) . . . . ?
C2 C3 C4 C5 3.4(8) . . . . ?
C2 C3 C4 C8 -175.1(5) . . . . ?
C3 C4 C5 C6 -1.3(8) . . . . ?
C8 C4 C5 C6 177.2(5) . . . . ?
C4 C5 C6 C7 -2.1(8) . . . . ?
C4 C5 C6 C9 176.5(5) . . . . ?
C5 C6 C7 C2 3.4(8) . . . . ?
C9 C6 C7 C2 -175.2(5) . . . . ?
C3 C2 C7 C6 -1.4(8) . . . . ?
C1 C2 C7 C6 176.7(5) . . . . ?
C3 C4 C8 O7 -176.3(5) . . . . ?
C5 C4 C8 O7 5.2(7) . . . . ?
C3 C4 C8 O8 1.7(7) . . . . ?
C5 C4 C8 O8 -176.8(5) . . . . ?
C5 C6 C9 C14 150.2(6) . . . . ?
C7 C6 C9 C14 -31.2(8) . . . . ?
C5 C6 C9 C10 -31.8(8) . . . . ?
C7 C6 C9 C10 146.8(6) . . . . ?
C14 C9 C10 C11 1.6(9) . . . . ?
C6 C9 C10 C11 -176.4(5) . . . . ?
C9 C10 C11 C12 0.4(10) . . . . ?
C10 C11 C12 C13 -1.6(9) . . . . ?
C10 C11 C12 C15 174.6(6) . . . . ?
C11 C12 C13 C14 0.8(9) . . . . ?
C15 C12 C13 C14 -175.5(5) . . . . ?
C10 C9 C14 C13 -2.4(8) . . . . ?
C6 C9 C14 C13 175.6(5) . . . . ?
C12 C13 C14 C9 1.2(9) . . . . ?
C11 C12 C15 C16 -19.3(9) . . . . ?
C13 C12 C15 C16 156.9(7) . . . . ?
C11 C12 C15 C20 159.6(6) . . . . ?
C13 C12 C15 C20 -24.3(8) . . . . ?
C20 C15 C16 C17 0.4(13) . . . . ?
C12 C15 C16 C17 179.3(8) . . . . ?
C15 C16 C17 C18 3.5(15) . . . . ?
C16 C17 C18 C19 -5.3(13) . . . . ?
C16 C17 C18 C21 176.1(8) . . . . ?
C17 C18 C19 C20 3.4(10) . . . . ?
C21 C18 C19 C20 -177.9(6) . . . . ?
C16 C15 C20 C19 -2.2(10) . . . . ?
C12 C15 C20 C19 178.9(5) . . . . ?
C18 C19 C20 C15 0.3(9) . . . . ?
C19 C18 C21 O6 -162.9(6) . . . . ?
C17 C18 C21 O6 15.7(10) . . . . ?
C19 C18 C21 O5 16.9(9) . . . . ?
C17 C18 C21 O5 -164.5(7) . . . . ?
O4 C1 O3 Tb1 1.0(6) . . . . ?
C2 C1 O3 Tb1 -179.2(4) . . . . ?
O3 C1 O4 Tb1 -127.4(8) . . . 7_547 ?
C2 C1 O4 Tb1 52.8(12) . . . 7_547 ?
Tb1 C1 O4 Tb1 -126.5(10) . . . 7_547 ?
O3 C1 O4 Tb1 -0.9(5) . . . . ?
C2 C1 O4 Tb1 179.4(4) . . . . ?
O6 C21 O5 Tb1 3.2(6) . . . 3_455 ?
C18 C21 O5 Tb1 -176.5(4) . . . 3_455 ?
O5 C21 O6 Tb1 -3.4(6) . . . 3_455 ?
C18 C21 O6 Tb1 176.4(5) . . . 3_455 ?
O8 C8 O7 Tb1 41.5(8) . . . 4_556 ?
C4 C8 O7 Tb1 -140.7(4) . . . 4_556 ?
O7 C8 O8 Tb1 -8.3(8) . . . 6 ?
C4 C8 O8 Tb1 173.9(3) . . . 6 ?

_refine_diff_density_max         1.920
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.117

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.197 0.272 0.120 3168 987 ' '
_platon_squeeze_details          
;
;



_shelxl_version_number           2013-2

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

data_as
_database_code_depnum_ccdc_archive 'CCDC 1454153'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H15 La O8'
_chemical_formula_weight         534.24

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.69(3)
_cell_length_b                   12.970(11)
_cell_length_c                   14.771(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.572(9)
_cell_angle_gamma                90
_cell_volume                     6323(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.380
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20458
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.234
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             5587
_reflns_number_gt                4174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0406P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5587
_refine_ls_number_parameters     271
_refine_ls_number_restraints     431
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25256(12) 0.4379(3) 0.0692(3) 0.0391(11) Uani 1 1 d . U . . .
C2 C 0.28008(11) 0.5092(3) 0.1342(3) 0.0367(11) Uani 1 1 d . U . . .
C3 C 0.26420(12) 0.5647(3) 0.2000(3) 0.0397(11) Uani 1 1 d . U . . .
H3 H 0.2371 0.5571 0.2037 0.048 Uiso 1 1 calc R U . . .
C4 C 0.28893(12) 0.6307(3) 0.2593(3) 0.0388(11) Uani 1 1 d . U . . .
C5 C 0.32923(12) 0.6451(4) 0.2517(3) 0.0405(11) Uani 1 1 d . U . . .
H5 H 0.3455 0.6908 0.2913 0.049 Uiso 1 1 calc R U . . .
C6 C 0.34546(11) 0.5916(3) 0.1852(3) 0.0379(11) Uani 1 1 d . U . . .
C7 C 0.32031(11) 0.5212(3) 0.1283(3) 0.0383(11) Uani 1 1 d . U . . .
H7 H 0.3309 0.4821 0.0859 0.046 Uiso 1 1 calc R U . . .
C8 C 0.27247(13) 0.6887(4) 0.3337(4) 0.0438(12) Uani 1 1 d . U . . .
C9 C 0.38763(12) 0.6113(4) 0.1717(3) 0.0423(11) Uani 1 1 d . U . . .
C10 C 0.40464(13) 0.7096(4) 0.1857(4) 0.0541(14) Uani 1 1 d . U . . .
H10 H 0.3904 0.7611 0.2094 0.065 Uiso 1 1 calc R U . . .
C11 C 0.44250(13) 0.7328(4) 0.1652(4) 0.0579(15) Uani 1 1 d . U . . .
H11 H 0.4528 0.7994 0.1744 0.070 Uiso 1 1 calc R U . . .
C12 C 0.46479(13) 0.6571(4) 0.1311(4) 0.0479(12) Uani 1 1 d . U . . .
C13 C 0.44849(13) 0.5588(4) 0.1214(4) 0.0589(15) Uani 1 1 d . U . . .
H13 H 0.4634 0.5059 0.1018 0.071 Uiso 1 1 calc R U . . .
C14 C 0.41060(12) 0.5367(4) 0.1400(4) 0.0538(14) Uani 1 1 d . U . . .
H14 H 0.4005 0.4700 0.1308 0.065 Uiso 1 1 calc R U . . .
C15 C 0.50388(13) 0.6819(4) 0.1026(4) 0.0502(13) Uani 1 1 d . U . . .
C16 C 0.51260(17) 0.7824(5) 0.0801(6) 0.094(3) Uani 1 1 d . U . . .
H16 H 0.4943 0.8350 0.0844 0.113 Uiso 1 1 calc R U . . .
C17 C 0.54834(18) 0.8047(5) 0.0512(6) 0.098(3) Uani 1 1 d . U . . .
H17 H 0.5540 0.8728 0.0387 0.118 Uiso 1 1 calc R U . . .
C18 C 0.57573(13) 0.7289(4) 0.0403(4) 0.0543(14) Uani 1 1 d . U . . .
C19 C 0.56777(13) 0.6316(4) 0.0650(4) 0.0589(15) Uani 1 1 d . U . . .
H19 H 0.5862 0.5793 0.0606 0.071 Uiso 1 1 calc R U . . .
C20 C 0.53240(14) 0.6081(4) 0.0970(4) 0.0620(15) Uani 1 1 d . U . . .
H20 H 0.5282 0.5409 0.1149 0.074 Uiso 1 1 calc R U . . .
C21 C 0.61325(13) 0.7534(5) 0.0039(4) 0.0521(14) Uani 1 1 d . U . . .
La1 La 0.30913(2) 0.19977(2) 0.05111(2) 0.03226(10) Uani 1 1 d . U . . .
O1 O 0.34641(14) 0.2696(4) 0.2100(3) 0.1088(17) Uani 1 1 d . U . . .
H1A H 0.3300 0.3098 0.2305 0.163 Uiso 1 1 d R U . . .
H1B H 0.3713 0.2538 0.2178 0.163 Uiso 1 1 d R U . . .
O2 O 0.33839(14) 0.0371(3) 0.1410(3) 0.1066(17) Uani 1 1 d . U . . .
H2A H 0.3614 0.0182 0.1321 0.160 Uiso 1 1 d R U . . .
H2B H 0.3291 0.0323 0.1902 0.160 Uiso 1 1 d R U . . .
O3 O 0.26786(8) 0.3605(2) 0.0364(2) 0.0394(7) Uani 1 1 d . U . . .
O4 O 0.21521(8) 0.4580(2) 0.0493(2) 0.0513(9) Uani 1 1 d . U . . .
O5 O 0.23578(9) 0.6713(3) 0.3365(2) 0.0585(10) Uani 1 1 d . U . . .
O6 O 0.29602(9) 0.7500(3) 0.3843(2) 0.0494(8) Uani 1 1 d . U . . .
O7 O 0.62353(10) 0.8465(3) -0.0029(3) 0.0707(12) Uani 1 1 d . U . . .
O8 O 0.63314(10) 0.6795(3) -0.0213(3) 0.0654(11) Uani 1 1 d . 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
C1 O4 1.261(5) . ?
C1 O3 1.269(5) . ?
C1 C2 1.510(6) . ?
C1 La1 3.030(4) 7 ?
C2 C7 1.385(5) . ?
C2 C3 1.399(6) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(6) . ?
C4 C8 1.525(6) . ?
C5 C6 1.400(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.405(6) . ?
C6 C9 1.496(5) . ?
C7 H7 0.9300 . ?
C8 O5 1.266(5) . ?
C8 O6 1.257(5) . ?
C9 C10 1.395(6) . ?
C9 C14 1.378(6) . ?
C10 C11 1.402(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(7) . ?
C12 C15 1.496(6) . ?
C13 C14 1.388(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.370(7) . ?
C15 C16 1.392(7) . ?
C16 C17 1.386(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.355(7) . ?
C18 C21 1.504(6) . ?
C19 C20 1.401(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O7 1.265(6) . ?
C21 O8 1.267(6) . ?
C21 La1 2.953(5) 5_665 ?
La1 O5 2.488(3) 4_545 ?
La1 O6 2.502(4) 6_565 ?
La1 O3 2.491(3) . ?
La1 O4 2.564(3) 7 ?
La1 O1 2.593(5) . ?
La1 O7 2.581(4) 5_665 ?
La1 O2 2.581(4) . ?
La1 O8 2.602(3) 5_665 ?
La1 O3 2.768(3) 7 ?
La1 C21 2.953(5) 5_665 ?
La1 C1 3.030(4) 7 ?
La1 La1 4.176(3) 7 ?
O1 H1A 0.8582 . ?
O1 H1B 0.8498 . ?
O2 H2A 0.8484 . ?
O2 H2B 0.8500 . ?
O3 La1 2.769(3) 7 ?
O4 La1 2.564(3) 7 ?
O5 La1 2.487(3) 4 ?
O6 La1 2.501(4) 6_566 ?
O7 La1 2.581(4) 5_665 ?
O8 La1 2.602(3) 5_665 ?

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
O4 C1 O3 122.6(4) . . ?
O4 C1 C2 118.6(4) . . ?
O3 C1 C2 118.9(3) . . ?
O4 C1 La1 56.6(2) . 7 ?
O3 C1 La1 66.0(2) . 7 ?
C2 C1 La1 174.4(3) . 7 ?
C7 C2 C3 120.1(4) . . ?
C7 C2 C1 120.8(4) . . ?
C3 C2 C1 119.1(3) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 C8 120.2(4) . . ?
C5 C4 C8 119.5(4) . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 118.0(4) . . ?
C5 C6 C9 121.6(4) . . ?
C7 C6 C9 120.4(4) . . ?
C2 C7 C6 121.0(4) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O5 C8 O6 126.7(5) . . ?
O5 C8 C4 115.7(4) . . ?
O6 C8 C4 117.5(4) . . ?
C10 C9 C14 116.7(4) . . ?
C10 C9 C6 120.6(4) . . ?
C14 C9 C6 122.6(4) . . ?
C9 C10 C11 121.9(5) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 117.1(4) . . ?
C11 C12 C15 121.3(4) . . ?
C13 C12 C15 121.5(4) . . ?
C14 C13 C12 122.1(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C9 121.6(4) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
C20 C15 C16 117.1(4) . . ?
C20 C15 C12 122.3(5) . . ?
C16 C15 C12 120.6(5) . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 122.0(6) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 117.4(5) . . ?
C19 C18 C21 121.3(5) . . ?
C17 C18 C21 121.4(5) . . ?
C18 C19 C20 121.4(5) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C19 121.5(5) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
O7 C21 O8 122.0(4) . . ?
O7 C21 C18 119.5(5) . . ?
O8 C21 C18 118.5(5) . . ?
O7 C21 La1 60.7(2) . 5_665 ?
O8 C21 La1 61.7(2) . 5_665 ?
C18 C21 La1 175.0(4) . 5_665 ?
O5 La1 O6 133.25(11) 4_545 6_565 ?
O5 La1 O3 77.24(11) 4_545 . ?
O6 La1 O3 73.19(11) 6_565 . ?
O5 La1 O4 95.77(12) 4_545 7 ?
O6 La1 O4 70.43(12) 6_565 7 ?
O3 La1 O4 120.61(10) . 7 ?
O5 La1 O1 72.37(15) 4_545 . ?
O6 La1 O1 139.34(14) 6_565 . ?
O3 La1 O1 86.98(14) . . ?
O4 La1 O1 147.49(14) 7 . ?
O5 La1 O7 146.68(12) 4_545 5_665 ?
O6 La1 O7 77.28(12) 6_565 5_665 ?
O3 La1 O7 132.57(10) . 5_665 ?
O4 La1 O7 81.47(12) 7 5_665 ?
O1 La1 O7 92.19(16) . 5_665 ?
O5 La1 O2 75.87(13) 4_545 . ?
O6 La1 O2 133.91(14) 6_565 . ?
O3 La1 O2 151.40(13) . . ?
O4 La1 O2 71.94(16) 7 . ?
O1 La1 O2 75.78(17) . . ?
O7 La1 O2 71.70(13) 5_665 . ?
O5 La1 O8 141.05(12) 4_545 5_665 ?
O6 La1 O8 70.53(12) 6_565 5_665 ?
O3 La1 O8 84.54(12) . 5_665 ?
O4 La1 O8 123.05(12) 7 5_665 ?
O1 La1 O8 72.57(15) . 5_665 ?
O7 La1 O8 50.57(12) 5_665 5_665 ?
O2 La1 O8 110.96(15) . 5_665 ?
O5 La1 O3 68.35(12) 4_545 7 ?
O6 La1 O3 69.51(10) 6_565 7 ?
O3 La1 O3 74.99(11) . 7 ?
O4 La1 O3 48.97(8) 7 7 ?
O1 La1 O3 139.41(13) . 7 ?
O7 La1 O3 126.77(12) 5_665 7 ?
O2 La1 O3 103.57(13) . 7 ?
O8 La1 O3 138.84(12) 5_665 7 ?
O5 La1 C21 154.80(13) 4_545 5_665 ?
O6 La1 C21 70.53(13) 6_565 5_665 ?
O3 La1 C21 108.28(13) . 5_665 ?
O4 La1 C21 101.72(14) 7 5_665 ?
O1 La1 C21 83.24(16) . 5_665 ?
O7 La1 C21 25.30(13) 5_665 5_665 ?
O2 La1 C21 92.39(15) . 5_665 ?
O8 La1 C21 25.37(13) 5_665 5_665 ?
O3 La1 C21 136.74(13) 7 5_665 ?
O5 La1 C1 82.30(13) 4_545 7 ?
O6 La1 C1 67.12(12) 6_565 7 ?
O3 La1 C1 97.86(12) . 7 ?
O4 La1 C1 24.25(10) 7 7 ?
O1 La1 C1 152.51(14) . 7 ?
O7 La1 C1 103.81(13) 5_665 7 ?
O2 La1 C1 88.05(15) . 7 ?
O8 La1 C1 134.69(13) 5_665 7 ?
O3 La1 C1 24.75(9) 7 7 ?
C21 La1 C1 120.07(14) 5_665 7 ?
O5 La1 La1 67.89(9) 4_545 7 ?
O6 La1 La1 66.13(7) 6_565 7 ?
O3 La1 La1 39.82(6) . 7 ?
O4 La1 La1 82.44(7) 7 7 ?
O1 La1 La1 118.16(12) . 7 ?
O7 La1 La1 143.16(10) 5_665 7 ?
O2 La1 La1 132.78(11) . 7 ?
O8 La1 La1 116.26(10) 5_665 7 ?
O3 La1 La1 35.17(7) 7 7 ?
C21 La1 La1 132.06(11) 5_665 7 ?
C1 La1 La1 58.63(9) 7 7 ?
La1 O1 H1A 107.6 . . ?
La1 O1 H1B 108.9 . . ?
H1A O1 H1B 142.1 . . ?
La1 O2 H2A 115.0 . . ?
La1 O2 H2B 109.4 . . ?
H2A O2 H2B 128.0 . . ?
C1 O3 La1 153.1(3) . . ?
C1 O3 La1 89.3(2) . 7 ?
La1 O3 La1 105.01(11) . 7 ?
C1 O4 La1 99.1(3) . 7 ?
C8 O5 La1 136.4(3) . 4 ?
C8 O6 La1 135.7(3) . 6_566 ?
C21 O7 La1 94.0(3) . 5_665 ?
C21 O8 La1 93.0(3) . 5_665 ?

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
O4 C1 C2 C7 -151.3(4) . . . . ?
O3 C1 C2 C7 28.6(6) . . . . ?
O4 C1 C2 C3 27.6(6) . . . . ?
O3 C1 C2 C3 -152.6(4) . . . . ?
C7 C2 C3 C4 -0.5(7) . . . . ?
C1 C2 C3 C4 -179.4(4) . . . . ?
C2 C3 C4 C5 2.3(7) . . . . ?
C2 C3 C4 C8 -177.8(4) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C8 C4 C5 C6 178.9(4) . . . . ?
C4 C5 C6 C7 -1.7(7) . . . . ?
C4 C5 C6 C9 175.8(4) . . . . ?
C3 C2 C7 C6 -2.4(7) . . . . ?
C1 C2 C7 C6 176.5(4) . . . . ?
C5 C6 C7 C2 3.5(7) . . . . ?
C9 C6 C7 C2 -174.0(4) . . . . ?
C3 C4 C8 O5 0.4(7) . . . . ?
C5 C4 C8 O5 -179.7(4) . . . . ?
C3 C4 C8 O6 -178.1(4) . . . . ?
C5 C4 C8 O6 1.8(7) . . . . ?
C5 C6 C9 C10 -32.7(7) . . . . ?
C7 C6 C9 C10 144.6(5) . . . . ?
C5 C6 C9 C14 151.2(5) . . . . ?
C7 C6 C9 C14 -31.4(7) . . . . ?
C14 C9 C10 C11 2.5(8) . . . . ?
C6 C9 C10 C11 -173.8(5) . . . . ?
C9 C10 C11 C12 -1.0(9) . . . . ?
C10 C11 C12 C13 -1.9(8) . . . . ?
C10 C11 C12 C15 175.7(5) . . . . ?
C11 C12 C13 C14 3.3(8) . . . . ?
C15 C12 C13 C14 -174.3(5) . . . . ?
C12 C13 C14 C9 -1.9(9) . . . . ?
C10 C9 C14 C13 -1.1(8) . . . . ?
C6 C9 C14 C13 175.1(5) . . . . ?
C11 C12 C15 C20 158.8(6) . . . . ?
C13 C12 C15 C20 -23.7(9) . . . . ?
C11 C12 C15 C16 -21.4(9) . . . . ?
C13 C12 C15 C16 156.1(6) . . . . ?
C20 C15 C16 C17 1.6(11) . . . . ?
C12 C15 C16 C17 -178.2(7) . . . . ?
C15 C16 C17 C18 2.4(13) . . . . ?
C16 C17 C18 C19 -4.3(12) . . . . ?
C16 C17 C18 C21 176.5(7) . . . . ?
C17 C18 C19 C20 2.3(9) . . . . ?
C21 C18 C19 C20 -178.5(5) . . . . ?
C16 C15 C20 C19 -3.5(9) . . . . ?
C12 C15 C20 C19 176.2(5) . . . . ?
C18 C19 C20 C15 1.6(9) . . . . ?
C19 C18 C21 O7 -167.4(5) . . . . ?
C17 C18 C21 O7 11.7(9) . . . . ?
C19 C18 C21 O8 14.2(8) . . . . ?
C17 C18 C21 O8 -166.7(6) . . . . ?
O4 C1 O3 La1 -126.5(5) . . . . ?
C2 C1 O3 La1 53.7(7) . . . . ?
La1 C1 O3 La1 -123.2(5) 7 . . . ?
O4 C1 O3 La1 -3.4(4) . . . 7 ?
C2 C1 O3 La1 176.8(4) . . . 7 ?
O3 C1 O4 La1 3.7(5) . . . 7 ?
C2 C1 O4 La1 -176.5(3) . . . 7 ?
O6 C8 O5 La1 -17.5(9) . . . 4 ?
C4 C8 O5 La1 164.1(3) . . . 4 ?
O5 C8 O6 La1 39.4(8) . . . 6_566 ?
C4 C8 O6 La1 -142.3(3) . . . 6_566 ?
O8 C21 O7 La1 -7.3(6) . . . 5_665 ?
C18 C21 O7 La1 174.3(4) . . . 5_665 ?
O7 C21 O8 La1 7.3(6) . . . 5_665 ?
C18 C21 O8 La1 -174.4(4) . . . 5_665 ?

_refine_diff_density_max         1.428
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.105

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.175 -0.298 0.113 3178 869 ' '
_platon_squeeze_details          ?


_shelxl_version_number           2013-2

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

data_as
_database_code_depnum_ccdc_archive 'CCDC 1454154'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H19 Eu O8'
_chemical_formula_weight         623.38

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.142(15)
_cell_length_b                   14.065(5)
_cell_length_c                   13.870(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.996(5)
_cell_angle_gamma                90
_cell_volume                     8042(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.590
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18530
_diffrn_reflns_av_unetI/netI     0.2406
_diffrn_reflns_av_R_equivalents  0.3690
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         0.988
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             7016
_reflns_number_gt                4199
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1243P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7016
_refine_ls_number_parameters     301
_refine_ls_number_restraints     532
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.1014
_refine_ls_wR_factor_ref         0.2824
_refine_ls_wR_factor_gt          0.2569
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2528(3) 0.4212(9) 0.5771(9) 0.043(2) Uani 1 1 d . U . . .
C2 C 0.2724(3) 0.4923(8) 0.6358(8) 0.039(2) Uani 1 1 d . U . . .
C3 C 0.3047(3) 0.5031(8) 0.6303(9) 0.044(2) Uani 1 1 d . U . . .
H3 H 0.3135 0.4640 0.5885 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3243(3) 0.5722(9) 0.6870(9) 0.043(2) Uani 1 1 d . U . . .
C5 C 0.3113(2) 0.6258(8) 0.7515(8) 0.038(2) Uani 1 1 d . U . . .
H5 H 0.3242 0.6713 0.7895 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2798(2) 0.6147(8) 0.7623(8) 0.040(2) Uani 1 1 d . U . . .
C7 C 0.2596(2) 0.5510(8) 0.6996(8) 0.040(2) Uani 1 1 d . U . . .
H7 H 0.2376 0.5479 0.7005 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2655(3) 0.6763(10) 0.8372(10) 0.046(2) Uani 1 1 d . U . . .
C9 C 0.3588(3) 0.5869(9) 0.6764(10) 0.051(2) Uani 1 1 d . U . . .
C10 C 0.3783(3) 0.5145(10) 0.6555(10) 0.055(3) Uani 1 1 d . U . . .
H10 H 0.3700 0.4530 0.6515 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4098(3) 0.5272(10) 0.6399(10) 0.061(3) Uani 1 1 d . U . . .
H11 H 0.4217 0.4755 0.6254 0.073 Uiso 1 1 calc R U . . .
C12 C 0.4231(3) 0.6198(10) 0.6464(10) 0.060(2) Uani 1 1 d . U . . .
C13 C 0.4034(3) 0.6973(10) 0.6713(12) 0.060(3) Uani 1 1 d . U . . .
H13 H 0.4121 0.7582 0.6800 0.072 Uiso 1 1 calc R U . . .
C14 C 0.3715(3) 0.6819(10) 0.6823(11) 0.058(3) Uani 1 1 d . U . . .
H14 H 0.3586 0.7328 0.6934 0.069 Uiso 1 1 calc R U . . .
C15 C 0.45710(19) 0.6380(8) 0.6350(9) 0.074(3) Uani 1 1 d G U . . .
C16 C 0.4759(2) 0.5628(6) 0.6138(9) 0.091(3) Uani 1 1 d G U . . .
H16 H 0.4681 0.5009 0.6123 0.110 Uiso 1 1 calc R U . . .
C17 C 0.5065(2) 0.5801(7) 0.5947(9) 0.090(3) Uani 1 1 d G U . . .
H17 H 0.5191 0.5298 0.5805 0.108 Uiso 1 1 calc R U . . .
C18 C 0.5183(2) 0.6726(8) 0.5969(9) 0.081(3) Uani 1 1 d G U . . .
C19 C 0.4994(3) 0.7478(6) 0.6181(10) 0.097(3) Uani 1 1 d G U . . .
H19 H 0.5073 0.8097 0.6196 0.116 Uiso 1 1 calc R U . . .
C20 C 0.4689(2) 0.7305(7) 0.6372(10) 0.094(3) Uani 1 1 d G U . . .
H20 H 0.4562 0.7808 0.6514 0.112 Uiso 1 1 calc R U . . .
C27 C 0.6441(3) 0.7490(11) 0.4995(11) 0.058(2) Uani 1 1 d . U . . .
C21 C 0.55246(17) 0.6921(7) 0.5788(8) 0.068(3) Uani 1 1 d G U . . .
C22 C 0.5734(2) 0.6176(5) 0.5702(7) 0.064(3) Uani 1 1 d G U . . .
H22 H 0.5673 0.5553 0.5800 0.076 Uiso 1 1 calc R U . . .
C23 C 0.60329(19) 0.6362(5) 0.5469(7) 0.064(3) Uani 1 1 d G U . . .
H23 H 0.6173 0.5863 0.5411 0.077 Uiso 1 1 calc R U . . .
C24 C 0.61231(17) 0.7293(6) 0.5322(8) 0.063(3) Uani 1 1 d G U . . .
C25 C 0.5914(2) 0.8038(5) 0.5408(9) 0.071(3) Uani 1 1 d G U . . .
H25 H 0.5974 0.8660 0.5310 0.086 Uiso 1 1 calc R U . . .
C26 C 0.5615(2) 0.7852(6) 0.5641(9) 0.072(3) Uani 1 1 d G U . . .
H26 H 0.5475 0.8350 0.5699 0.087 Uiso 1 1 calc R U . . .
Eu1 Eu 0.20411(2) 0.29234(4) 0.45204(4) 0.0339(3) Uani 1 1 d . U . . .
O1 O 0.1770(3) 0.4256(9) 0.3522(9) 0.104(4) Uani 1 1 d . U . . .
H1A H 0.1613 0.4046 0.3089 0.155 Uiso 1 1 d R U . . .
H1B H 0.1910 0.4695 0.3664 0.155 Uiso 1 1 d R U . . .
O2 O 0.1782(3) 0.2227(8) 0.2916(8) 0.086(3) Uani 1 1 d . U . . .
H2A H 0.1636 0.1840 0.3001 0.128 Uiso 1 1 d R U . . .
H2B H 0.1933 0.2301 0.2603 0.128 Uiso 1 1 d R U . . .
O3 O 0.22275(19) 0.4327(6) 0.5508(7) 0.056(2) Uani 1 1 d . U . . .
O4 O 0.26449(17) 0.3460(6) 0.5486(6) 0.0441(18) Uani 1 1 d . U . . .
O5 O 0.23786(19) 0.6624(7) 0.8401(6) 0.058(2) Uani 1 1 d . U . . .
O6 O 0.2839(2) 0.7399(7) 0.8810(6) 0.0481(19) Uani 1 1 d . U . . .
O7 O 0.6536(2) 0.8324(8) 0.5058(8) 0.069(2) Uani 1 1 d . U . . .
O8 O 0.6595(2) 0.6840(7) 0.4747(7) 0.060(2) Uani 1 1 d . 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
C1 O3 1.252(13) . ?
C1 O4 1.264(13) . ?
C1 C2 1.439(15) . ?
C1 Eu1 3.003(12) . ?
C2 C3 1.387(15) . ?
C2 C7 1.398(15) . ?
C3 C4 1.407(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(15) . ?
C4 C9 1.503(16) . ?
C5 C6 1.377(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.405(14) . ?
C6 C8 1.567(16) . ?
C7 H7 0.9300 . ?
C8 O5 1.190(14) . ?
C8 O6 1.254(15) . ?
C9 C10 1.376(17) . ?
C9 C14 1.436(17) . ?
C10 C11 1.401(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.414(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.457(19) . ?
C12 C15 1.494(14) . ?
C13 C14 1.400(19) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 C21 1.538(9) . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C27 O8 1.210(17) . ?
C27 O7 1.236(18) . ?
C27 C24 1.528(15) . ?
C27 Eu1 2.808(14) 3 ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
Eu1 O4 2.354(8) 7_556 ?
Eu1 O6 2.382(8) 4_546 ?
Eu1 O5 2.400(8) 6_565 ?
Eu1 O3 2.437(8) . ?
Eu1 O7 2.461(9) 3_445 ?
Eu1 O1 2.466(10) . ?
Eu1 O2 2.468(10) . ?
Eu1 O8 2.491(9) 3_445 ?
Eu1 O4 2.725(7) . ?
Eu1 C27 2.808(14) 3_445 ?
Eu1 Eu1 4.0014(15) 7_556 ?
Eu1 H1B 2.7662 . ?
Eu1 H2B 2.7460 . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8471 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8471 . ?
O4 Eu1 2.354(8) 7_556 ?
O5 Eu1 2.400(8) 6_566 ?
O6 Eu1 2.382(8) 4_556 ?
O7 Eu1 2.461(9) 3 ?
O8 Eu1 2.491(9) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 O4 117.0(11) . . ?
O3 C1 C2 120.2(11) . . ?
O4 C1 C2 122.9(10) . . ?
O3 C1 Eu1 51.8(6) . . ?
O4 C1 Eu1 65.1(6) . . ?
C2 C1 Eu1 171.9(8) . . ?
C3 C2 C7 118.9(10) . . ?
C3 C2 C1 120.0(10) . . ?
C7 C2 C1 121.1(10) . . ?
C2 C3 C4 120.9(11) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.5(10) . . ?
C5 C4 C9 121.1(10) . . ?
C3 C4 C9 120.4(10) . . ?
C4 C5 C6 122.4(10) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C7 118.6(10) . . ?
C5 C6 C8 121.4(10) . . ?
C7 C6 C8 119.8(9) . . ?
C2 C7 C6 120.3(10) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O5 C8 O6 127.7(12) . . ?
O5 C8 C6 116.4(11) . . ?
O6 C8 C6 115.6(10) . . ?
C10 C9 C14 117.9(11) . . ?
C10 C9 C4 123.4(11) . . ?
C14 C9 C4 118.6(11) . . ?
C9 C10 C11 124.3(13) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C10 C11 C12 119.1(13) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 117.7(12) . . ?
C11 C12 C15 121.9(12) . . ?
C13 C12 C15 120.3(11) . . ?
C14 C13 C12 121.2(13) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 119.6(13) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C12 119.6(9) . . ?
C20 C15 C12 120.2(9) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C21 120.3(8) . . ?
C19 C18 C21 119.6(8) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
O8 C27 O7 123.6(13) . . ?
O8 C27 C24 120.0(13) . . ?
O7 C27 C24 116.3(13) . . ?
O8 C27 Eu1 62.5(8) . 3 ?
O7 C27 Eu1 61.1(7) . 3 ?
C24 C27 Eu1 175.9(10) . 3 ?
C22 C21 C26 120.0 . . ?
C22 C21 C18 120.8(7) . . ?
C26 C21 C18 119.1(7) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C27 119.9(8) . . ?
C25 C24 C27 120.0(8) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
O4 Eu1 O6 75.1(3) 7_556 4_546 ?
O4 Eu1 O5 78.9(3) 7_556 6_565 ?
O6 Eu1 O5 132.6(3) 4_546 6_565 ?
O4 Eu1 O3 123.8(3) 7_556 . ?
O6 Eu1 O3 74.1(3) 4_546 . ?
O5 Eu1 O3 89.0(3) 6_565 . ?
O4 Eu1 O7 135.4(3) 7_556 3_445 ?
O6 Eu1 O7 78.4(3) 4_546 3_445 ?
O5 Eu1 O7 143.2(3) 6_565 3_445 ?
O3 Eu1 O7 80.9(3) . 3_445 ?
O4 Eu1 O1 145.2(4) 7_556 . ?
O6 Eu1 O1 139.6(4) 4_546 . ?
O5 Eu1 O1 72.7(4) 6_565 . ?
O3 Eu1 O1 76.0(4) . . ?
O7 Eu1 O1 70.6(4) 3_445 . ?
O4 Eu1 O2 79.1(3) 7_556 . ?
O6 Eu1 O2 135.9(4) 4_546 . ?
O5 Eu1 O2 74.5(3) 6_565 . ?
O3 Eu1 O2 149.2(4) . . ?
O7 Eu1 O2 96.7(4) 3_445 . ?
O1 Eu1 O2 74.3(4) . . ?
O4 Eu1 O8 86.3(3) 7_556 3_445 ?
O6 Eu1 O8 72.6(3) 4_546 3_445 ?
O5 Eu1 O8 144.0(3) 6_565 3_445 ?
O3 Eu1 O8 126.0(3) . 3_445 ?
O7 Eu1 O8 51.6(3) 3_445 3_445 ?
O1 Eu1 O8 105.2(4) . 3_445 ?
O2 Eu1 O8 70.6(3) . 3_445 ?
O4 Eu1 O4 76.3(3) 7_556 . ?
O6 Eu1 O4 67.6(3) 4_546 . ?
O5 Eu1 O4 68.0(3) 6_565 . ?
O3 Eu1 O4 48.7(3) . . ?
O7 Eu1 O4 124.4(3) 3_445 . ?
O1 Eu1 O4 110.0(4) . . ?
O2 Eu1 O4 138.2(3) . . ?
O8 Eu1 O4 139.5(3) 3_445 . ?
O4 Eu1 C27 110.8(4) 7_556 3_445 ?
O6 Eu1 C27 74.0(4) 4_546 3_445 ?
O5 Eu1 C27 153.2(4) 6_565 3_445 ?
O3 Eu1 C27 104.2(4) . 3_445 ?
O7 Eu1 C27 26.1(4) 3_445 3_445 ?
O1 Eu1 C27 87.8(4) . 3_445 ?
O2 Eu1 C27 82.8(4) . 3_445 ?
O8 Eu1 C27 25.5(4) 3_445 3_445 ?
O4 Eu1 C27 137.6(3) . 3_445 ?
O4 Eu1 C1 100.6(3) 7_556 . ?
O6 Eu1 C1 69.1(3) 4_546 . ?
O5 Eu1 C1 77.8(3) 6_565 . ?
O3 Eu1 C1 23.8(3) . . ?
O7 Eu1 C1 102.5(3) 3_445 . ?
O1 Eu1 C1 92.7(4) . . ?
O2 Eu1 C1 151.7(3) . . ?
O8 Eu1 C1 137.7(3) 3_445 . ?
O4 Eu1 C1 24.9(3) . . ?
C27 Eu1 C1 122.4(4) 3_445 . ?
O4 Eu1 Eu1 41.41(18) 7_556 7_556 ?
O6 Eu1 Eu1 65.8(2) 4_546 7_556 ?
O5 Eu1 Eu1 68.4(2) 6_565 7_556 ?
O3 Eu1 Eu1 82.97(19) . 7_556 ?
O7 Eu1 Eu1 143.5(3) 3_445 7_556 ?
O1 Eu1 Eu1 135.7(3) . 7_556 ?
O2 Eu1 Eu1 113.4(3) . 7_556 ?
O8 Eu1 Eu1 118.6(2) 3_445 7_556 ?
O4 Eu1 Eu1 34.85(17) . 7_556 ?
C27 Eu1 Eu1 135.4(3) 3_445 7_556 ?
C1 Eu1 Eu1 59.4(2) . 7_556 ?
O4 Eu1 H1B 143.6 7_556 . ?
O6 Eu1 H1B 132.8 4_546 . ?
O5 Eu1 H1B 64.9 6_565 . ?
O3 Eu1 H1B 61.6 . . ?
O7 Eu1 H1B 79.4 3_445 . ?
O1 Eu1 H1B 17.4 . . ?
O2 Eu1 H1B 87.7 . . ?
O8 Eu1 H1B 121.1 3_445 . ?
O4 Eu1 H1B 92.6 . . ?
C27 Eu1 H1B 100.8 3_445 . ?
C1 Eu1 H1B 75.9 . . ?
Eu1 Eu1 H1B 120.3 7_556 . ?
O4 Eu1 H2B 73.3 7_556 . ?
O6 Eu1 H2B 143.3 4_546 . ?
O5 Eu1 H2B 57.3 6_565 . ?
O3 Eu1 H2B 140.5 . . ?
O7 Eu1 H2B 112.8 3_445 . ?
O1 Eu1 H2B 74.6 . . ?
O2 Eu1 H2B 17.7 . . ?
O8 Eu1 H2B 87.1 3_445 . ?
O4 Eu1 H2B 120.9 . . ?
C27 Eu1 H2B 100.5 3_445 . ?
C1 Eu1 H2B 135.0 . . ?
Eu1 Eu1 H2B 100.4 7_556 . ?
H1B Eu1 H2B 83.9 . . ?
Eu1 O1 H1A 109.5 . . ?
Eu1 O1 H1B 101.8 . . ?
H1A O1 H1B 145.1 . . ?
Eu1 O2 H2A 109.1 . . ?
Eu1 O2 H2B 100.1 . . ?
H2A O2 H2B 142.7 . . ?
C1 O3 Eu1 104.3(8) . . ?
C1 O4 Eu1 161.6(8) . 7_556 ?
C1 O4 Eu1 90.0(6) . . ?
Eu1 O4 Eu1 103.7(3) 7_556 . ?
C8 O5 Eu1 133.9(9) . 6_566 ?
C8 O6 Eu1 132.5(8) . 4_556 ?
C27 O7 Eu1 92.8(9) . 3 ?
C27 O8 Eu1 92.0(9) . 3 ?

_refine_diff_density_max         3.026
_refine_diff_density_min         -2.612
_refine_diff_density_rms         0.249

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.479 -0.014 4134 1653 ' '
_platon_squeeze_details          ?


_shelxl_version_number           2013-2

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

data_as
_database_code_depnum_ccdc_archive 'CCDC 1454155'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H19 O8 Tb'
_chemical_formula_weight         630.34

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.145(7)
_cell_length_b                   14.296(3)
_cell_length_c                   13.771(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.683(2)
_cell_angle_gamma                90
_cell_volume                     8125(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.770
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28726
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         0.987
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             7200
_reflns_number_gt                5047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0590P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7200
_refine_ls_number_parameters     313
_refine_ls_number_restraints     532
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25235(15) 1.0857(4) 0.0799(5) 0.0286(13) Uani 1 1 d . U . . .
C2 C 0.27319(14) 1.0122(4) 0.1414(5) 0.0287(13) Uani 1 1 d . U . . .
C3 C 0.30510(14) 1.0010(4) 0.1326(5) 0.0327(14) Uani 1 1 d . U . . .
H3 H 0.3136 1.0393 0.0896 0.039 Uiso 1 1 calc R U . . .
C4 C 0.32470(15) 0.9330(5) 0.1876(5) 0.0338(14) Uani 1 1 d . U . . .
C5 C 0.31082(15) 0.8788(5) 0.2525(5) 0.0342(14) Uani 1 1 d . U . . .
H5 H 0.3234 0.8334 0.2905 0.041 Uiso 1 1 calc R U . . .
C6 C 0.27907(14) 0.8900(4) 0.2624(5) 0.0295(13) Uani 1 1 d . U . . .
C7 C 0.25996(14) 0.9551(4) 0.2040(5) 0.0294(14) Uani 1 1 d . U . . .
H7 H 0.2382 0.9606 0.2067 0.035 Uiso 1 1 calc R U . . .
C8 C 0.26584(15) 0.8299(5) 0.3366(5) 0.0317(14) Uani 1 1 d . U . . .
C9 C 0.35836(15) 0.9171(5) 0.1760(5) 0.0371(15) Uani 1 1 d . U . . .
C10 C 0.37833(15) 0.9875(5) 0.1537(5) 0.0447(17) Uani 1 1 d . U . . .
H10 H 0.3703 1.0483 0.1469 0.054 Uiso 1 1 calc R U . . .
C11 C 0.40938(16) 0.9715(6) 0.1413(6) 0.0474(17) Uani 1 1 d . U . . .
H11 H 0.4220 1.0216 0.1288 0.057 Uiso 1 1 calc R U . . .
C12 C 0.42207(16) 0.8824(5) 0.1469(5) 0.0440(16) Uani 1 1 d . U . . .
C13 C 0.40292(18) 0.8098(6) 0.1696(6) 0.0533(19) Uani 1 1 d . U . . .
H13 H 0.4109 0.7490 0.1744 0.064 Uiso 1 1 calc R U . . .
C14 C 0.37195(18) 0.8272(6) 0.1850(6) 0.0522(18) Uani 1 1 d . U . . .
H14 H 0.3598 0.7777 0.2018 0.063 Uiso 1 1 calc R U . . .
C15 C 0.45611(10) 0.8616(4) 0.1326(5) 0.0586(19) Uani 1 1 d G U . . .
C16 C 0.47662(14) 0.9356(3) 0.1227(5) 0.096(3) Uani 1 1 d G U . . .
H16 H 0.4697 0.9969 0.1274 0.116 Uiso 1 1 calc R U . . .
C17 C 0.50747(13) 0.9180(4) 0.1056(5) 0.095(3) Uani 1 1 d G U . . .
H17 H 0.5212 0.9675 0.0990 0.114 Uiso 1 1 calc R U . . .
C18 C 0.51781(10) 0.8264(5) 0.0986(5) 0.065(2) Uani 1 1 d G U . . .
C19 C 0.49730(15) 0.7524(3) 0.1085(6) 0.105(3) Uani 1 1 d G U . . .
H19 H 0.5042 0.6911 0.1038 0.126 Uiso 1 1 calc R U . . .
C20 C 0.46645(13) 0.7700(4) 0.1255(6) 0.103(3) Uani 1 1 d G U . . .
H20 H 0.4527 0.7205 0.1322 0.124 Uiso 1 1 calc R U . . .
C21 C 0.55155(17) 0.8093(6) 0.0778(6) 0.0538(18) Uani 1 1 d . U . . .
C22 C 0.57349(17) 0.8805(6) 0.0732(6) 0.0531(18) Uani 1 1 d . U . . .
H22 H 0.5682 0.9416 0.0867 0.064 Uiso 1 1 calc R U . . .
C23 C 0.60308(17) 0.8622(6) 0.0489(6) 0.0505(18) Uani 1 1 d . U . . .
H23 H 0.6170 0.9116 0.0436 0.061 Uiso 1 1 calc R U . . .
C24 C 0.61225(17) 0.7726(5) 0.0324(6) 0.0455(16) Uani 1 1 d . U . . .
C25 C 0.59122(18) 0.7003(6) 0.0439(7) 0.061(2) Uani 1 1 d . U . . .
H25 H 0.5977 0.6387 0.0383 0.073 Uiso 1 1 calc R U . . .
C26 C 0.56088(19) 0.7179(6) 0.0635(7) 0.066(2) Uani 1 1 d . U . . .
H26 H 0.5467 0.6687 0.0672 0.080 Uiso 1 1 calc R U . . .
C27 C 0.64392(17) 0.7536(6) 0.0032(6) 0.0430(16) Uani 1 1 d . U . . .
O1 O 0.17801(14) 1.0743(5) -0.1377(4) 0.083(2) Uani 1 1 d . U . . .
H1A H 0.1621 1.0934 -0.1815 0.124 Uiso 1 1 d R U . . .
H1B H 0.1815 1.0161 -0.1257 0.124 Uiso 1 1 d R U . . .
O2 O 0.17875(16) 1.2693(5) -0.2102(5) 0.087(2) Uani 1 1 d . U . . .
H2A H 0.1641 1.3084 -0.2044 0.131 Uiso 1 1 d R U . . .
H2B H 0.1905 1.2601 -0.2524 0.131 Uiso 1 1 d R U . . .
O3 O 0.22238(10) 1.0737(3) 0.0563(4) 0.0389(11) Uani 1 1 d . U . . .
O4 O 0.26545(10) 1.1567(3) 0.0517(3) 0.0327(10) Uani 1 1 d . U . . .
O5 O 0.23724(10) 0.8451(3) 0.3457(3) 0.0394(12) Uani 1 1 d . U . . .
O6 O 0.28434(10) 0.7694(3) 0.3832(3) 0.0324(11) Uani 1 1 d . U . . .
O7 O 0.65464(11) 0.6712(4) 0.0102(4) 0.0509(13) Uani 1 1 d . U . . .
O8 O 0.65931(11) 0.8174(3) -0.0269(4) 0.0493(13) Uani 1 1 d . U . . .
Tb1 Tb 0.20398(2) 1.20869(2) -0.04544(2) 0.02498(12) Uani 1 1 d . U . . .



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.011 -0.017 4448 1107 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_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
C1 O3 1.251(7) . ?
C1 O4 1.254(7) . ?
C1 C2 1.514(9) . ?
C1 Tb1 2.967(6) . ?
C2 C7 1.385(8) . ?
C2 C3 1.383(8) . ?
C3 C4 1.396(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(8) . ?
C4 C9 1.477(8) . ?
C5 C6 1.381(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(8) . ?
C6 C8 1.524(8) . ?
C7 H7 0.9300 . ?
C8 O6 1.252(7) . ?
C8 O5 1.256(7) . ?
C9 C10 1.386(9) . ?
C9 C14 1.402(10) . ?
C10 C11 1.373(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(10) . ?
C12 C15 1.517(7) . ?
C13 C14 1.387(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 C21 1.526(7) . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.385(10) . ?
C21 C26 1.390(10) . ?
C22 C23 1.380(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(10) . ?
C24 C27 1.495(9) . ?
C25 C26 1.383(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O8 1.238(9) . ?
C27 O7 1.258(9) . ?
C27 Tb1 2.820(7) 3_545 ?
O1 Tb1 2.437(6) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8559 . ?
O2 Tb1 2.460(6) . ?
O2 H2A 0.8501 . ?
O2 H2B 0.8482 . ?
O3 Tb1 2.418(4) . ?
O4 Tb1 2.328(4) 7_575 ?
O4 Tb1 2.766(4) . ?
O5 Tb1 2.378(4) 6_576 ?
O6 Tb1 2.354(4) 4_545 ?
O7 Tb1 2.417(4) 3_545 ?
O8 Tb1 2.493(4) 3_545 ?
Tb1 O4 2.328(4) 7_575 ?
Tb1 O6 2.354(4) 4 ?
Tb1 O5 2.378(4) 6_575 ?
Tb1 O7 2.417(4) 3_455 ?
Tb1 O8 2.493(4) 3_455 ?
Tb1 C27 2.820(7) 3_455 ?
Tb1 Tb1 4.0054(8) 7_575 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 O4 121.0(6) . . ?
O3 C1 C2 119.4(5) . . ?
O4 C1 C2 119.6(5) . . ?
O3 C1 Tb1 52.5(3) . . ?
O4 C1 Tb1 68.5(3) . . ?
C2 C1 Tb1 171.6(4) . . ?
C7 C2 C3 120.5(6) . . ?
C7 C2 C1 119.8(5) . . ?
C3 C2 C1 119.7(5) . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 117.0(6) . . ?
C3 C4 C9 121.7(6) . . ?
C5 C4 C9 121.3(6) . . ?
C6 C5 C4 122.6(6) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C7 C6 C5 119.0(6) . . ?
C7 C6 C8 121.4(5) . . ?
C5 C6 C8 119.6(6) . . ?
C6 C7 C2 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O6 C8 O5 125.4(6) . . ?
O6 C8 C6 117.3(5) . . ?
O5 C8 C6 117.3(6) . . ?
C10 C9 C14 115.4(6) . . ?
C10 C9 C4 123.5(6) . . ?
C14 C9 C4 121.1(6) . . ?
C11 C10 C9 123.0(7) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 121.1(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 117.9(6) . . ?
C11 C12 C15 122.7(6) . . ?
C13 C12 C15 119.4(6) . . ?
C14 C13 C12 120.5(7) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 122.1(7) . . ?
C13 C14 H14 118.9 . . ?
C9 C14 H14 118.9 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C12 119.2(5) . . ?
C20 C15 C12 120.8(5) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C21 121.2(5) . . ?
C17 C18 C21 118.7(5) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 C26 118.3(7) . . ?
C22 C21 C18 123.2(7) . . ?
C26 C21 C18 118.5(7) . . ?
C23 C22 C21 121.1(8) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 121.1(7) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 117.9(7) . . ?
C23 C24 C27 120.8(7) . . ?
C25 C24 C27 121.3(7) . . ?
C26 C25 C24 121.5(8) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C21 119.9(8) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
O8 C27 O7 120.7(6) . . ?
O8 C27 C24 120.9(7) . . ?
O7 C27 C24 118.4(7) . . ?
O8 C27 Tb1 62.1(4) . 3_545 ?
O7 C27 Tb1 58.6(3) . 3_545 ?
C24 C27 Tb1 176.8(6) . 3_545 ?
Tb1 O1 H1A 108.9 . . ?
Tb1 O1 H1B 128.7 . . ?
H1A O1 H1B 121.9 . . ?
Tb1 O2 H2A 109.4 . . ?
Tb1 O2 H2B 112.0 . . ?
H2A O2 H2B 134.8 . . ?
C1 O3 Tb1 103.3(4) . . ?
C1 O4 Tb1 164.2(4) . 7_575 ?
C1 O4 Tb1 86.5(4) . . ?
Tb1 O4 Tb1 103.36(14) 7_575 . ?
C8 O5 Tb1 135.0(4) . 6_576 ?
C8 O6 Tb1 136.9(4) . 4_545 ?
C27 O7 Tb1 95.0(4) . 3_545 ?
C27 O8 Tb1 91.9(4) . 3_545 ?
O4 Tb1 O6 73.69(15) 7_575 4 ?
O4 Tb1 O5 80.95(15) 7_575 6_575 ?
O6 Tb1 O5 132.91(15) 4 6_575 ?
O4 Tb1 O7 135.49(16) 7_575 3_455 ?
O6 Tb1 O7 78.97(16) 4 3_455 ?
O5 Tb1 O7 141.54(17) 6_575 3_455 ?
O4 Tb1 O3 124.48(15) 7_575 . ?
O6 Tb1 O3 76.30(16) 4 . ?
O5 Tb1 O3 86.95(16) 6_575 . ?
O7 Tb1 O3 80.50(16) 3_455 . ?
O4 Tb1 O1 145.70(17) 7_575 . ?
O6 Tb1 O1 140.45(18) 4 . ?
O5 Tb1 O1 71.10(17) 6_575 . ?
O7 Tb1 O1 70.52(18) 3_455 . ?
O3 Tb1 O1 74.4(2) . . ?
O4 Tb1 O2 79.3(2) 7_575 . ?
O6 Tb1 O2 135.56(18) 4 . ?
O5 Tb1 O2 74.46(19) 6_575 . ?
O7 Tb1 O2 97.6(2) 3_455 . ?
O3 Tb1 O2 147.50(19) . . ?
O1 Tb1 O2 74.4(2) . . ?
O4 Tb1 O8 85.60(15) 7_575 3_455 ?
O6 Tb1 O8 71.97(17) 4 3_455 ?
O5 Tb1 O8 145.02(17) 6_575 3_455 ?
O7 Tb1 O8 52.42(16) 3_455 3_455 ?
O3 Tb1 O8 126.74(15) . 3_455 ?
O1 Tb1 O8 106.0(2) . 3_455 ?
O2 Tb1 O8 71.37(19) . 3_455 ?
O4 Tb1 O4 76.64(15) 7_575 . ?
O6 Tb1 O4 69.20(14) 4 . ?
O5 Tb1 O4 66.67(14) 6_575 . ?
O7 Tb1 O4 124.66(16) 3_455 . ?
O3 Tb1 O4 49.17(13) . . ?
O1 Tb1 O4 108.54(18) . . ?
O2 Tb1 O4 136.73(18) . . ?
O8 Tb1 O4 140.43(16) 3_455 . ?
O4 Tb1 C27 110.5(2) 7_575 3_455 ?
O6 Tb1 C27 73.50(19) 4 3_455 ?
O5 Tb1 C27 153.53(19) 6_575 3_455 ?
O7 Tb1 C27 26.4(2) 3_455 3_455 ?
O3 Tb1 C27 104.01(19) . 3_455 ?
O1 Tb1 C27 88.5(2) . 3_455 ?
O2 Tb1 C27 84.1(2) . 3_455 ?
O8 Tb1 C27 26.03(19) 3_455 3_455 ?
O4 Tb1 C27 138.10(18) . 3_455 ?
O4 Tb1 C1 101.02(16) 7_575 . ?
O6 Tb1 C1 71.29(16) 4 . ?
O5 Tb1 C1 75.64(16) 6_575 . ?
O7 Tb1 C1 102.59(17) 3_455 . ?
O3 Tb1 C1 24.22(15) . . ?
O1 Tb1 C1 91.1(2) . . ?
O2 Tb1 C1 149.65(18) . . ?
O8 Tb1 C1 138.94(16) 3_455 . ?
O4 Tb1 C1 24.95(14) . . ?
C27 Tb1 C1 122.7(2) 3_455 . ?
O4 Tb1 Tb1 42.21(10) 7_575 7_575 ?
O6 Tb1 Tb1 65.89(10) 4 7_575 ?
O5 Tb1 Tb1 68.60(11) 6_575 7_575 ?
O7 Tb1 Tb1 143.81(13) 3_455 7_575 ?
O3 Tb1 Tb1 82.97(10) . 7_575 ?
O1 Tb1 Tb1 134.39(15) . 7_575 ?
O2 Tb1 Tb1 113.25(17) . 7_575 ?
O8 Tb1 Tb1 119.19(13) 3_455 7_575 ?
O4 Tb1 Tb1 34.43(9) . 7_575 ?
C27 Tb1 Tb1 135.86(17) 3_455 7_575 ?
C1 Tb1 Tb1 59.00(12) . 7_575 ?

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
O3 C1 C2 C7 -26.6(9) . . . . ?
O4 C1 C2 C7 154.9(6) . . . . ?
O3 C1 C2 C3 151.8(6) . . . . ?
O4 C1 C2 C3 -26.7(9) . . . . ?
C7 C2 C3 C4 -0.8(10) . . . . ?
C1 C2 C3 C4 -179.2(6) . . . . ?
C2 C3 C4 C5 -1.3(10) . . . . ?
C2 C3 C4 C9 177.2(7) . . . . ?
C3 C4 C5 C6 0.7(10) . . . . ?
C9 C4 C5 C6 -177.8(7) . . . . ?
C4 C5 C6 C7 2.0(11) . . . . ?
C4 C5 C6 C8 -178.5(6) . . . . ?
C5 C6 C7 C2 -4.1(10) . . . . ?
C8 C6 C7 C2 176.4(6) . . . . ?
C3 C2 C7 C6 3.6(10) . . . . ?
C1 C2 C7 C6 -178.0(6) . . . . ?
C7 C6 C8 O6 176.6(6) . . . . ?
C5 C6 C8 O6 -2.8(10) . . . . ?
C7 C6 C8 O5 -3.2(10) . . . . ?
C5 C6 C8 O5 177.3(6) . . . . ?
C3 C4 C9 C10 32.8(11) . . . . ?
C5 C4 C9 C10 -148.8(7) . . . . ?
C3 C4 C9 C14 -145.6(7) . . . . ?
C5 C4 C9 C14 32.8(11) . . . . ?
C14 C9 C10 C11 -0.2(11) . . . . ?
C4 C9 C10 C11 -178.7(7) . . . . ?
C9 C10 C11 C12 2.4(12) . . . . ?
C10 C11 C12 C13 -2.6(12) . . . . ?
C10 C11 C12 C15 179.4(7) . . . . ?
C11 C12 C13 C14 0.6(12) . . . . ?
C15 C12 C13 C14 178.7(7) . . . . ?
C12 C13 C14 C9 1.7(13) . . . . ?
C10 C9 C14 C13 -1.9(12) . . . . ?
C4 C9 C14 C13 176.7(7) . . . . ?
C11 C12 C15 C16 6.2(10) . . . . ?
C13 C12 C15 C16 -171.8(6) . . . . ?
C11 C12 C15 C20 -171.2(6) . . . . ?
C13 C12 C15 C20 10.8(9) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C12 C15 C16 C17 -177.5(6) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C21 178.8(7) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C21 C18 C19 C20 -178.8(7) . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C12 C15 C20 C19 177.4(6) . . . . ?
C19 C18 C21 C22 -176.0(7) . . . . ?
C17 C18 C21 C22 5.2(11) . . . . ?
C19 C18 C21 C26 3.4(11) . . . . ?
C17 C18 C21 C26 -175.3(7) . . . . ?
C26 C21 C22 C23 4.1(13) . . . . ?
C18 C21 C22 C23 -176.5(8) . . . . ?
C21 C22 C23 C24 -2.6(13) . . . . ?
C22 C23 C24 C25 -2.0(12) . . . . ?
C22 C23 C24 C27 178.2(7) . . . . ?
C23 C24 C25 C26 5.1(13) . . . . ?
C27 C24 C25 C26 -175.0(8) . . . . ?
C24 C25 C26 C21 -3.7(15) . . . . ?
C22 C21 C26 C25 -0.9(14) . . . . ?
C18 C21 C26 C25 179.6(8) . . . . ?
C23 C24 C27 O8 -15.4(12) . . . . ?
C25 C24 C27 O8 164.8(8) . . . . ?
C23 C24 C27 O7 164.4(8) . . . . ?
C25 C24 C27 O7 -15.4(12) . . . . ?
O4 C1 O3 Tb1 1.1(7) . . . . ?
C2 C1 O3 Tb1 -177.4(4) . . . . ?
O3 C1 O4 Tb1 128.6(13) . . . 7_575 ?
C2 C1 O4 Tb1 -52.9(16) . . . 7_575 ?
Tb1 C1 O4 Tb1 129.6(14) . . . 7_575 ?
O3 C1 O4 Tb1 -1.0(6) . . . . ?
C2 C1 O4 Tb1 177.5(5) . . . . ?
O6 C8 O5 Tb1 7.7(11) . . . 6_576 ?
C6 C8 O5 Tb1 -172.5(4) . . . 6_576 ?
O5 C8 O6 Tb1 -38.8(11) . . . 4_545 ?
C6 C8 O6 Tb1 141.4(5) . . . 4_545 ?
O8 C27 O7 Tb1 1.1(8) . . . 3_545 ?
C24 C27 O7 Tb1 -178.7(6) . . . 3_545 ?
O7 C27 O8 Tb1 -1.1(8) . . . 3_545 ?
C24 C27 O8 Tb1 178.7(7) . . . 3_545 ?

_refine_diff_density_max         1.298
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.174

_shelxl_version_number           2013-2

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

data_as
_database_code_depnum_ccdc_archive 'CCDC 1454156'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H19 La O8'
_chemical_formula_weight         610.33

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.9999(10)
_cell_length_b                   14.6470(11)
_cell_length_c                   42.040(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.9480(10)
_cell_angle_gamma                90
_cell_volume                     8537.8(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.029
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30235
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         0.978
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             7560
_reflns_number_gt                4944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0557P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7560
_refine_ls_number_parameters     313
_refine_ls_number_restraints     526
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5653(5) 0.6680(4) 0.23601(14) 0.0336(14) Uani 1 1 d . U . . .
C2 C 0.4811(4) 0.6077(4) 0.22279(14) 0.0328(14) Uani 1 1 d . U . . .
C3 C 0.4424(4) 0.5437(4) 0.24177(14) 0.0324(14) Uani 1 1 d . U . . .
H3 H 0.4665 0.5387 0.2634 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3690(4) 0.4880(4) 0.22869(13) 0.0302(13) Uani 1 1 d . U . . .
C5 C 0.3286(5) 0.4981(4) 0.19644(14) 0.0338(14) Uani 1 1 d . U . . .
H5 H 0.2792 0.4593 0.1878 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3611(5) 0.5645(4) 0.17751(14) 0.0365(14) Uani 1 1 d . U . . .
C7 C 0.4405(4) 0.6167(4) 0.19067(14) 0.0353(15) Uani 1 1 d . U . . .
H7 H 0.4670 0.6585 0.1777 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3284(5) 0.4175(4) 0.24947(14) 0.0318(13) Uani 1 1 d . U . . .
C9 C 0.3163(5) 0.5801(5) 0.14385(15) 0.0397(15) Uani 1 1 d . U . . .
C10 C 0.2731(5) 0.5092(5) 0.12461(16) 0.0548(19) Uani 1 1 d . U . . .
H10 H 0.2725 0.4502 0.1328 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2312(6) 0.5268(5) 0.09341(16) 0.0544(18) Uani 1 1 d . U . . .
H11 H 0.2046 0.4781 0.0810 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2269(5) 0.6123(5) 0.07975(15) 0.0424(15) Uani 1 1 d . U . . .
C13 C 0.2702(6) 0.6808(5) 0.09871(16) 0.0545(19) Uani 1 1 d . U . . .
H13 H 0.2703 0.7396 0.0903 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3140(5) 0.6659(5) 0.13007(17) 0.0545(18) Uani 1 1 d . U . . .
H14 H 0.3423 0.7147 0.1420 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1793(4) 0.6306(4) 0.04620(9) 0.0517(17) Uani 1 1 d G U . . .
C16 C 0.1461(5) 0.5583(3) 0.02627(12) 0.092(2) Uani 1 1 d G U . . .
H16 H 0.1547 0.4985 0.0336 0.110 Uiso 1 1 calc R U . . .
C17 C 0.1001(5) 0.5752(3) -0.00462(11) 0.088(2) Uani 1 1 d G U . . .
H17 H 0.0779 0.5268 -0.0180 0.106 Uiso 1 1 calc R U . . .
C18 C 0.0873(4) 0.6645(4) -0.01559(9) 0.0585(18) Uani 1 1 d G U . . .
C19 C 0.1204(5) 0.7368(3) 0.00433(13) 0.106(3) Uani 1 1 d G U . . .
H19 H 0.1118 0.7966 -0.0030 0.127 Uiso 1 1 calc R U . . .
C20 C 0.1664(5) 0.7199(3) 0.03523(12) 0.101(3) Uani 1 1 d G U . . .
H20 H 0.1886 0.7683 0.0486 0.122 Uiso 1 1 calc R U . . .
C21 C 0.0336(5) 0.6825(5) -0.04928(16) 0.0509(17) Uani 1 1 d . U . . .
C22 C 0.0068(5) 0.6121(5) -0.07136(16) 0.0541(18) Uani 1 1 d . U . . .
H22 H 0.0237 0.5522 -0.0658 0.065 Uiso 1 1 calc R U . . .
C23 C -0.0437(5) 0.6297(5) -0.10087(16) 0.0516(18) Uani 1 1 d . U . . .
H23 H -0.0617 0.5818 -0.1149 0.062 Uiso 1 1 calc R U . . .
C24 C -0.0682(5) 0.7181(5) -0.10999(15) 0.0424(15) Uani 1 1 d . U . . .
C25 C -0.0354(6) 0.7894(6) -0.08930(16) 0.0578(19) Uani 1 1 d . U . . .
H25 H -0.0462 0.8496 -0.0958 0.069 Uiso 1 1 calc R U . . .
C26 C 0.0123(6) 0.7710(6) -0.05957(18) 0.063(2) Uani 1 1 d . U . . .
H26 H 0.0313 0.8192 -0.0457 0.076 Uiso 1 1 calc R U . . .
C27 C -0.1295(5) 0.7395(5) -0.14123(16) 0.0437(16) Uani 1 1 d . U . . .
La1 La 0.74569(3) 0.78748(2) 0.20248(2) 0.02561(12) Uani 1 1 d . U . . .
O1 O 0.8907(5) 0.7208(4) 0.17728(15) 0.088(2) Uani 1 1 d . U . . .
H1A H 0.8960 0.6643 0.1817 0.132 Uiso 1 1 d R U . . .
H1B H 0.8803 0.7277 0.1570 0.132 Uiso 1 1 d R U . . .
O2 O 0.8129(4) 0.9225(4) 0.17325(13) 0.0849(19) Uani 1 1 d . U . . .
H2A H 0.7801 0.9700 0.1759 0.127 Uiso 1 1 d R U . . .
H2B H 0.8715 0.9314 0.1811 0.127 Uiso 1 1 d R U . . .
O3 O 0.5937(3) 0.7267(3) 0.21748(10) 0.0381(11) Uani 1 1 d . U . . .
O4 O 0.6020(3) 0.6557(3) 0.26415(10) 0.0451(12) Uani 1 1 d . U . . .
O5 O 0.3406(3) 0.4287(3) 0.27930(9) 0.0418(11) Uani 1 1 d . U . . .
O6 O 0.2843(3) 0.3495(3) 0.23645(9) 0.0358(10) Uani 1 1 d . U . . .
O7 O -0.1741(4) 0.6764(3) -0.15732(11) 0.0517(13) Uani 1 1 d . U . . .
O8 O -0.1331(4) 0.8197(3) -0.15156(11) 0.0584(14) Uani 1 1 d . 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
C1 O4 1.237(7) . ?
C1 O3 1.261(7) . ?
C1 C2 1.516(8) . ?
C2 C3 1.389(8) . ?
C2 C7 1.397(8) . ?
C3 C4 1.366(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(8) . ?
C4 C8 1.514(8) . ?
C5 C6 1.374(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(8) . ?
C6 C9 1.484(8) . ?
C7 H7 0.9300 . ?
C8 O5 1.253(7) . ?
C8 O6 1.257(7) . ?
C8 La1 3.060(6) 4_545 ?
C9 C14 1.383(9) . ?
C9 C10 1.401(9) . ?
C10 C11 1.385(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(9) . ?
C12 C15 1.498(7) . ?
C13 C14 1.393(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 C21 1.531(7) . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.386(10) . ?
C21 C22 1.404(10) . ?
C22 C23 1.365(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(9) . ?
C24 C27 1.499(9) . ?
C25 C26 1.360(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O8 1.251(8) . ?
C27 O7 1.259(8) . ?
C27 La1 2.934(7) 2 ?
La1 O3 2.468(4) . ?
La1 O6 2.478(4) 6_665 ?
La1 O8 2.521(4) 2 ?
La1 O4 2.525(4) 7_665 ?
La1 O5 2.566(4) 4 ?
La1 O2 2.574(5) . ?
La1 O7 2.595(4) 2 ?
La1 O1 2.606(6) . ?
La1 O6 2.809(4) 4 ?
La1 C27 2.934(7) 2 ?
La1 C8 3.060(6) 4 ?
La1 La1 4.1295(7) 7_665 ?
O1 H1A 0.8501 . ?
O1 H1B 0.8500 . ?
O2 H2A 0.8499 . ?
O2 H2B 0.8501 . ?
O4 La1 2.525(4) 7_665 ?
O5 La1 2.566(4) 4_545 ?
O6 La1 2.478(4) 6_565 ?
O6 La1 2.809(4) 4_545 ?
O7 La1 2.595(4) 2 ?
O8 La1 2.521(4) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 C1 O3 124.4(6) . . ?
O4 C1 C2 117.8(6) . . ?
O3 C1 C2 117.8(5) . . ?
C3 C2 C7 118.7(5) . . ?
C3 C2 C1 121.9(5) . . ?
C7 C2 C1 119.4(5) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 C8 119.8(5) . . ?
C5 C4 C8 119.7(5) . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 117.8(5) . . ?
C5 C6 C9 122.1(6) . . ?
C7 C6 C9 120.1(6) . . ?
C2 C7 C6 121.7(6) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
O5 C8 O6 122.1(6) . . ?
O5 C8 C4 118.5(5) . . ?
O6 C8 C4 119.4(5) . . ?
O5 C8 La1 55.4(3) . 4_545 ?
O6 C8 La1 66.6(3) . 4_545 ?
C4 C8 La1 174.0(4) . 4_545 ?
C14 C9 C10 116.7(6) . . ?
C14 C9 C6 121.4(6) . . ?
C10 C9 C6 121.9(6) . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 123.6(7) . . ?
C12 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C13 C12 C11 115.7(6) . . ?
C13 C12 C15 121.3(6) . . ?
C11 C12 C15 123.0(6) . . ?
C12 C13 C14 122.5(7) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C9 C14 C13 121.4(7) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C12 119.9(4) . . ?
C20 C15 C12 120.1(4) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C21 120.4(4) . . ?
C17 C18 C21 119.5(4) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C26 C21 C22 117.0(6) . . ?
C26 C21 C18 120.4(6) . . ?
C22 C21 C18 122.5(6) . . ?
C23 C22 C21 121.3(7) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 120.5(7) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 118.7(6) . . ?
C23 C24 C27 122.0(6) . . ?
C25 C24 C27 119.3(6) . . ?
C26 C25 C24 120.1(7) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 122.0(8) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
O8 C27 O7 120.7(6) . . ?
O8 C27 C24 119.4(7) . . ?
O7 C27 C24 119.9(6) . . ?
O8 C27 La1 58.6(3) . 2 ?
O7 C27 La1 62.0(3) . 2 ?
C24 C27 La1 178.0(5) . 2 ?
O3 La1 O6 71.79(14) . 6_665 ?
O3 La1 O8 79.91(16) . 2 ?
O6 La1 O8 134.56(15) 6_665 2 ?
O3 La1 O4 131.94(14) . 7_665 ?
O6 La1 O4 81.18(14) 6_665 7_665 ?
O8 La1 O4 142.24(16) 2 7_665 ?
O3 La1 O5 75.91(14) . 4 ?
O6 La1 O5 123.70(13) 6_665 4 ?
O8 La1 O5 80.66(15) 2 4 ?
O4 La1 O5 87.97(15) 7_665 4 ?
O3 La1 O2 141.65(17) . . ?
O6 La1 O2 146.32(16) 6_665 . ?
O8 La1 O2 71.20(17) 2 . ?
O4 La1 O2 71.09(16) 7_665 . ?
O5 La1 O2 74.99(18) 4 . ?
O3 La1 O7 72.61(16) . 2 ?
O6 La1 O7 86.86(14) 6_665 2 ?
O8 La1 O7 50.44(15) 2 2 ?
O4 La1 O7 145.51(16) 7_665 2 ?
O5 La1 O7 125.03(14) 4 2 ?
O2 La1 O7 105.22(17) . 2 ?
O3 La1 O1 135.75(16) . . ?
O6 La1 O1 79.11(17) 6_665 . ?
O8 La1 O1 98.9(2) 2 . ?
O4 La1 O1 72.79(17) 7_665 . ?
O5 La1 O1 148.09(17) 4 . ?
O2 La1 O1 74.77(19) . . ?
O7 La1 O1 73.23(17) 2 . ?
O3 La1 O6 68.90(13) . 4 ?
O6 La1 O6 77.47(13) 6_665 4 ?
O8 La1 O6 124.12(15) 2 4 ?
O4 La1 O6 66.86(13) 7_665 4 ?
O5 La1 O6 47.97(12) 4 4 ?
O2 La1 O6 107.37(16) . 4 ?
O7 La1 O6 141.27(15) 2 4 ?
O1 La1 O6 135.71(16) . 4 ?
O3 La1 C27 75.22(17) . 2 ?
O6 La1 C27 111.22(18) 6_665 2 ?
O8 La1 C27 25.06(17) 2 2 ?
O4 La1 C27 152.79(17) 7_665 2 ?
O5 La1 C27 103.19(17) 4 2 ?
O2 La1 C27 87.71(19) . 2 ?
O7 La1 C27 25.38(17) 2 2 ?
O1 La1 C27 85.5(2) . 2 ?
O6 La1 C27 138.13(17) 4 2 ?
O3 La1 C8 70.89(16) . 4 ?
O6 La1 C8 100.94(15) 6_665 4 ?
O8 La1 C8 102.42(16) 2 4 ?
O4 La1 C8 76.44(16) 7_665 4 ?
O5 La1 C8 23.73(13) 4 4 ?
O2 La1 C8 90.96(18) . 4 ?
O7 La1 C8 137.85(16) 2 4 ?
O1 La1 C8 148.86(17) . 4 ?
O6 La1 C8 24.25(13) 4 4 ?
C27 La1 C8 122.06(19) 2 4 ?
O3 La1 La1 64.38(10) . 7_665 ?
O6 La1 La1 41.61(9) 6_665 7_665 ?
O8 La1 La1 143.38(13) 2 7_665 ?
O4 La1 La1 68.94(9) 7_665 7_665 ?
O5 La1 La1 82.97(9) 4 7_665 ?
O2 La1 La1 134.62(13) . 7_665 ?
O7 La1 La1 119.85(11) 2 7_665 ?
O1 La1 La1 111.93(15) . 7_665 ?
O6 La1 La1 35.86(8) 4 7_665 ?
C27 La1 La1 136.37(15) 2 7_665 ?
C8 La1 La1 59.58(11) 4 7_665 ?
La1 O1 H1A 109.0 . . ?
La1 O1 H1B 109.2 . . ?
H1A O1 H1B 109.5 . . ?
La1 O2 H2A 109.1 . . ?
La1 O2 H2B 109.3 . . ?
H2A O2 H2B 109.5 . . ?
C1 O3 La1 139.5(4) . . ?
C1 O4 La1 133.7(4) . 7_665 ?
C8 O5 La1 100.8(4) . 4_545 ?
C8 O6 La1 161.3(4) . 6_565 ?
C8 O6 La1 89.1(3) . 4_545 ?
La1 O6 La1 102.53(13) 6_565 4_545 ?
C27 O7 La1 92.6(4) . 2 ?
C27 O8 La1 96.3(4) . 2 ?

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
O4 C1 C2 C3 3.2(10) . . . . ?
O3 C1 C2 C3 -177.4(6) . . . . ?
O4 C1 C2 C7 -177.1(6) . . . . ?
O3 C1 C2 C7 2.3(9) . . . . ?
C7 C2 C3 C4 2.9(10) . . . . ?
C1 C2 C3 C4 -177.4(6) . . . . ?
C2 C3 C4 C5 -3.3(10) . . . . ?
C2 C3 C4 C8 179.1(6) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C8 C4 C5 C6 176.9(6) . . . . ?
C4 C5 C6 C7 5.0(10) . . . . ?
C4 C5 C6 C9 -176.6(6) . . . . ?
C3 C2 C7 C6 1.5(10) . . . . ?
C1 C2 C7 C6 -178.3(6) . . . . ?
C5 C6 C7 C2 -5.4(10) . . . . ?
C9 C6 C7 C2 176.2(6) . . . . ?
C3 C4 C8 O5 21.5(9) . . . . ?
C5 C4 C8 O5 -156.1(6) . . . . ?
C3 C4 C8 O6 -158.1(6) . . . . ?
C5 C4 C8 O6 24.3(9) . . . . ?
C5 C6 C9 C14 149.0(7) . . . . ?
C7 C6 C9 C14 -32.7(11) . . . . ?
C5 C6 C9 C10 -30.1(11) . . . . ?
C7 C6 C9 C10 148.2(7) . . . . ?
C14 C9 C10 C11 0.2(11) . . . . ?
C6 C9 C10 C11 179.4(7) . . . . ?
C9 C10 C11 C12 -1.7(13) . . . . ?
C10 C11 C12 C13 2.2(12) . . . . ?
C10 C11 C12 C15 -178.5(7) . . . . ?
C11 C12 C13 C14 -1.5(12) . . . . ?
C15 C12 C13 C14 179.3(7) . . . . ?
C10 C9 C14 C13 0.5(12) . . . . ?
C6 C9 C14 C13 -178.6(7) . . . . ?
C12 C13 C14 C9 0.1(13) . . . . ?
C13 C12 C15 C16 172.4(6) . . . . ?
C11 C12 C15 C16 -6.8(9) . . . . ?
C13 C12 C15 C20 -9.0(9) . . . . ?
C11 C12 C15 C20 171.8(6) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C12 C15 C16 C17 178.6(5) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C21 -178.0(6) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C21 C18 C19 C20 178.0(6) . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C12 C15 C20 C19 -178.6(5) . . . . ?
C19 C18 C21 C26 -3.9(10) . . . . ?
C17 C18 C21 C26 174.1(6) . . . . ?
C19 C18 C21 C22 173.8(6) . . . . ?
C17 C18 C21 C22 -8.1(10) . . . . ?
C26 C21 C22 C23 -4.3(12) . . . . ?
C18 C21 C22 C23 177.9(7) . . . . ?
C21 C22 C23 C24 1.2(12) . . . . ?
C22 C23 C24 C25 3.9(11) . . . . ?
C22 C23 C24 C27 -175.6(7) . . . . ?
C23 C24 C25 C26 -5.8(12) . . . . ?
C27 C24 C25 C26 173.7(7) . . . . ?
C24 C25 C26 C21 2.7(13) . . . . ?
C22 C21 C26 C25 2.3(13) . . . . ?
C18 C21 C26 C25 -179.9(7) . . . . ?
C23 C24 C27 O8 -165.1(7) . . . . ?
C25 C24 C27 O8 15.5(11) . . . . ?
C23 C24 C27 O7 12.6(11) . . . . ?
C25 C24 C27 O7 -166.9(7) . . . . ?
O4 C1 O3 La1 42.9(10) . . . . ?
C2 C1 O3 La1 -136.4(5) . . . . ?
O3 C1 O4 La1 -10.3(10) . . . 7_665 ?
C2 C1 O4 La1 169.0(4) . . . 7_665 ?
O6 C8 O5 La1 -0.7(7) . . . 4_545 ?
C4 C8 O5 La1 179.7(5) . . . 4_545 ?
O5 C8 O6 La1 -128.5(10) . . . 6_565 ?
C4 C8 O6 La1 51.1(15) . . . 6_565 ?
La1 C8 O6 La1 -129.1(12) 4_545 . . 6_565 ?
O5 C8 O6 La1 0.6(6) . . . 4_545 ?
C4 C8 O6 La1 -179.8(5) . . . 4_545 ?
O8 C27 O7 La1 -1.6(8) . . . 2 ?
C24 C27 O7 La1 -179.2(6) . . . 2 ?
O7 C27 O8 La1 1.7(8) . . . 2 ?
C24 C27 O8 La1 179.3(6) . . . 2 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 0.009 -0.003 4817 1592 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_refine_diff_density_max         1.535
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.140

_shelxl_version_number           2013-2

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

data_as
_database_code_depnum_ccdc_archive 'CCDC 1454157'
_audit_update_record             
;
2016-02-18 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H11 La O8'
_chemical_formula_weight         458.15

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.799(18)
_cell_length_b                   13.263(10)
_cell_length_c                   14.971(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.635(8)
_cell_angle_gamma                90
_cell_volume                     4891(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.773
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15669
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.653
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             4325
_reflns_number_gt                3413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0726P)²+11.3816P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4325
_refine_ls_number_parameters     217
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2495(2) -0.0662(4) 0.9261(4) 0.0401(12) Uani 1 1 d . U . . .
C2 C 0.2149(2) 0.0070(4) 0.8696(4) 0.0380(11) Uani 1 1 d . U . . .
C3 C 0.2367(2) 0.0567(4) 0.7995(3) 0.0384(12) Uani 1 1 d . U . . .
H3 H 0.2722 0.0436 0.7887 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2059(2) 0.1244(4) 0.7469(3) 0.0366(11) Uani 1 1 d . U . . .
C5 C 0.1535(2) 0.1465(5) 0.7656(4) 0.0409(13) Uani 1 1 d . U . . .
H5 H 0.1327 0.1929 0.7300 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1316(2) 0.1004(4) 0.8367(4) 0.0387(12) Uani 1 1 d . U . . .
C7 C 0.1622(2) 0.0276(4) 0.8861(3) 0.0375(12) Uani 1 1 d . U . . .
H7 H 0.1471 -0.0078 0.9308 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2274(2) 0.1738(5) 0.6665(4) 0.0444(12) Uani 1 1 d . U . . .
C9 C 0.0774(2) 0.1312(5) 0.8604(4) 0.0420(12) Uani 1 1 d . U . . .
C10 C 0.0616(3) 0.2322(5) 0.8544(5) 0.0570(16) Uani 1 1 d . U . . .
H10 H 0.0841 0.2794 0.8317 0.068 Uiso 1 1 calc R U . . .
C11 C 0.0127(3) 0.2631(5) 0.8819(5) 0.0538(15) Uani 1 1 d . U . . .
H11 H 0.0023 0.3304 0.8763 0.065 Uiso 1 1 calc R U . . .
C12 C -0.0207(2) 0.1939(4) 0.9177(4) 0.0439(13) Uani 1 1 d . U . . .
C13 C -0.0063(2) 0.0941(5) 0.9214(4) 0.0505(14) Uani 1 1 d . U . . .
H13 H -0.0293 0.0468 0.9428 0.061 Uiso 1 1 calc R U . . .
C14 C 0.0428(2) 0.0632(5) 0.8934(4) 0.0472(14) Uani 1 1 d . U . . .
H14 H 0.0523 -0.0047 0.8970 0.057 Uiso 1 1 calc R U . . .
C15 C -0.0703(2) 0.2284(5) 0.9574(4) 0.0474(14) Uani 1 1 d . U . . .
La1 La 0.32989(2) -0.20785(2) 1.03064(2) 0.03196(15) Uani 1 1 d . U . . .
O1 O 0.3798(3) -0.0570(6) 1.1064(5) 0.113(2) Uani 1 1 d . U . . .
H1B H 0.3911 -0.0194 1.0665 0.170 Uiso 1 1 d R U . . .
H1C H 0.3580 -0.0239 1.1352 0.170 Uiso 1 1 d R U . . .
O2 O 0.3751(3) -0.2766(5) 1.1788(4) 0.097(2) Uani 1 1 d . U . . .
H2A H 0.3975 -0.3222 1.1680 0.145 Uiso 1 1 d R U . . .
H2B H 0.3920 -0.2292 1.2083 0.145 Uiso 1 1 d R U . . .
O3 O 0.29936(16) -0.0534(3) 0.9363(3) 0.0519(10) Uani 1 1 d . U . . .
O4 O 0.22684(15) -0.1398(3) 0.9618(3) 0.0430(9) Uani 1 1 d . U . . .
O5 O 0.27489(16) 0.1514(4) 0.6523(3) 0.0566(11) Uani 1 1 d . U . . .
O6 O 0.19728(18) 0.2347(4) 0.6236(3) 0.0485(10) Uani 1 1 d . U . . .
O7 O -0.08402(19) 0.3193(4) 0.9533(4) 0.0672(13) Uani 1 1 d . U . . .
O8 O -0.09801(17) 0.1632(4) 0.9937(3) 0.0565(11) Uani 1 1 d . 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
C1 O3 1.239(7) . ?
C1 O4 1.275(7) . ?
C1 C2 1.493(8) . ?
C1 La1 3.038(6) . ?
C2 C7 1.385(7) . ?
C2 C3 1.401(7) . ?
C3 C4 1.368(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(7) . ?
C4 C8 1.520(7) . ?
C5 C6 1.391(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(8) . ?
C6 C9 1.487(7) . ?
C7 H7 0.9300 . ?
C8 O6 1.229(8) . ?
C8 O5 1.255(7) . ?
C9 C14 1.375(8) . ?
C9 C10 1.396(9) . ?
C10 C11 1.386(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(8) . ?
C12 C15 1.499(8) . ?
C13 C14 1.394(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O7 1.251(8) . ?
C15 O8 1.265(8) . ?
C15 La1 2.943(6) 3_455 ?
La1 O6 2.452(4) 4_546 ?
La1 O4 2.472(4) 7_547 ?
La1 O5 2.512(4) 6_556 ?
La1 O2 2.536(6) . ?
La1 O1 2.549(6) . ?
La1 O3 2.552(4) . ?
La1 O7 2.569(5) 3_545 ?
La1 O8 2.580(4) 3_545 ?
La1 O4 2.793(4) . ?
La1 C15 2.943(6) 3_545 ?
La1 La1 4.117(3) 7_547 ?
O1 H1B 0.8501 . ?
O1 H1C 0.8499 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8500 . ?
O4 La1 2.472(4) 7_547 ?
O5 La1 2.512(4) 6 ?
O6 La1 2.452(4) 4_556 ?
O7 La1 2.569(5) 3_455 ?
O8 La1 2.580(4) 3_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 O4 122.4(5) . . ?
O3 C1 C2 118.8(5) . . ?
O4 C1 C2 118.8(5) . . ?
O3 C1 La1 55.6(3) . . ?
O4 C1 La1 66.8(3) . . ?
C2 C1 La1 174.0(4) . . ?
C7 C2 C3 119.7(5) . . ?
C7 C2 C1 121.4(5) . . ?
C3 C2 C1 118.9(5) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 C8 121.0(5) . . ?
C5 C4 C8 119.4(5) . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 118.5(5) . . ?
C7 C6 C9 121.1(5) . . ?
C5 C6 C9 120.4(5) . . ?
C2 C7 C6 120.7(5) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O6 C8 O5 126.3(5) . . ?
O6 C8 C4 116.6(5) . . ?
O5 C8 C4 117.0(5) . . ?
C14 C9 C10 118.0(5) . . ?
C14 C9 C6 121.7(5) . . ?
C10 C9 C6 120.2(5) . . ?
C11 C10 C9 120.9(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 C15 120.1(5) . . ?
C11 C12 C15 120.4(5) . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 121.2(6) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
O7 C15 O8 121.5(5) . . ?
O7 C15 C12 120.3(5) . . ?
O8 C15 C12 118.2(6) . . ?
O7 C15 La1 60.5(3) . 3_455 ?
O8 C15 La1 61.0(3) . 3_455 ?
C12 C15 La1 178.0(5) . 3_455 ?
O6 La1 O4 72.13(14) 4_546 7_547 ?
O6 La1 O5 131.48(15) 4_546 6_556 ?
O4 La1 O5 81.40(14) 7_547 6_556 ?
O6 La1 O2 139.3(2) 4_546 . ?
O4 La1 O2 82.11(19) 7_547 . ?
O5 La1 O2 72.3(2) 6_556 . ?
O6 La1 O1 136.9(2) 4_546 . ?
O4 La1 O1 150.53(18) 7_547 . ?
O5 La1 O1 73.74(19) 6_556 . ?
O2 La1 O1 75.5(2) . . ?
O6 La1 O3 72.35(16) 4_546 . ?
O4 La1 O3 123.18(14) 7_547 . ?
O5 La1 O3 90.62(16) 6_556 . ?
O2 La1 O3 147.67(19) . . ?
O1 La1 O3 73.4(2) . . ?
O6 La1 O7 76.77(17) 4_546 3_545 ?
O4 La1 O7 129.95(15) 7_547 3_545 ?
O5 La1 O7 146.54(17) 6_556 3_545 ?
O2 La1 O7 97.9(2) . 3_545 ?
O1 La1 O7 72.8(2) . 3_545 ?
O3 La1 O7 81.21(15) . 3_545 ?
O6 La1 O8 73.36(16) 4_546 3_545 ?
O4 La1 O8 83.13(15) 7_547 3_545 ?
O5 La1 O8 143.19(15) 6_556 3_545 ?
O2 La1 O8 72.66(19) . 3_545 ?
O1 La1 O8 107.6(2) . 3_545 ?
O3 La1 O8 125.59(14) . 3_545 ?
O7 La1 O8 50.46(15) 3_545 3_545 ?
O6 La1 O4 67.20(13) 4_546 . ?
O4 La1 O4 77.26(14) 7_547 . ?
O5 La1 O4 67.73(13) 6_556 . ?
O2 La1 O4 137.08(18) . . ?
O1 La1 O4 106.7(2) . . ?
O3 La1 O4 48.41(12) . . ?
O7 La1 O4 124.13(15) 3_545 . ?
O8 La1 O4 139.66(15) 3_545 . ?
O6 La1 C15 73.22(17) 4_546 3_545 ?
O4 La1 C15 106.85(16) 7_547 3_545 ?
O5 La1 C15 154.90(17) 6_556 3_545 ?
O2 La1 C15 85.2(2) . 3_545 ?
O1 La1 C15 90.3(2) . 3_545 ?
O3 La1 C15 103.47(16) . 3_545 ?
O7 La1 C15 25.07(16) 3_545 3_545 ?
O8 La1 C15 25.39(16) 3_545 3_545 ?
O4 La1 C15 136.72(15) . 3_545 ?
O6 La1 C1 67.32(16) 4_546 . ?
O4 La1 C1 100.72(15) 7_547 . ?
O5 La1 C1 79.08(15) 6_556 . ?
O2 La1 C1 150.49(18) . . ?
O1 La1 C1 90.0(2) . . ?
O3 La1 C1 23.62(14) . . ?
O7 La1 C1 102.18(16) 3_545 . ?
O8 La1 C1 136.80(14) 3_545 . ?
O4 La1 C1 24.80(13) . . ?
C15 La1 C1 121.02(16) 3_545 . ?
O6 La1 La1 63.44(10) 4_546 7_547 ?
O4 La1 La1 41.42(9) 7_547 7_547 ?
O5 La1 La1 69.71(10) 6_556 7_547 ?
O2 La1 La1 114.47(18) . 7_547 ?
O1 La1 La1 135.86(17) . 7_547 ?
O3 La1 La1 83.01(10) . 7_547 ?
O7 La1 La1 140.00(14) 3_545 7_547 ?
O8 La1 La1 116.44(12) 3_545 7_547 ?
O4 La1 La1 35.84(9) . 7_547 ?
C15 La1 La1 131.90(14) 3_545 7_547 ?
C1 La1 La1 59.74(12) . 7_547 ?
La1 O1 H1B 109.2 . . ?
La1 O1 H1C 109.0 . . ?
H1B O1 H1C 109.5 . . ?
La1 O2 H2A 108.8 . . ?
La1 O2 H2B 109.3 . . ?
H2A O2 H2B 109.5 . . ?
C1 O3 La1 100.7(3) . . ?
C1 O4 La1 157.9(4) . 7_547 ?
C1 O4 La1 88.4(3) . . ?
La1 O4 La1 102.74(14) 7_547 . ?
C8 O5 La1 130.6(4) . 6 ?
C8 O6 La1 141.3(4) . 4_556 ?
C15 O7 La1 94.4(4) . 3_455 ?
C15 O8 La1 93.6(4) . 3_455 ?

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
O3 C1 C2 C7 -150.0(6) . . . . ?
O4 C1 C2 C7 30.2(8) . . . . ?
O3 C1 C2 C3 29.0(8) . . . . ?
O4 C1 C2 C3 -150.8(5) . . . . ?
C7 C2 C3 C4 -0.8(9) . . . . ?
C1 C2 C3 C4 -179.8(5) . . . . ?
C2 C3 C4 C5 2.4(9) . . . . ?
C2 C3 C4 C8 -175.7(5) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C8 C4 C5 C6 177.8(5) . . . . ?
C4 C5 C6 C7 -3.4(9) . . . . ?
C4 C5 C6 C9 174.9(6) . . . . ?
C3 C2 C7 C6 -3.1(9) . . . . ?
C1 C2 C7 C6 175.9(5) . . . . ?
C5 C6 C7 C2 5.1(9) . . . . ?
C9 C6 C7 C2 -173.2(5) . . . . ?
C3 C4 C8 O6 -179.1(6) . . . . ?
C5 C4 C8 O6 2.8(9) . . . . ?
C3 C4 C8 O5 -1.8(9) . . . . ?
C5 C4 C8 O5 -179.9(6) . . . . ?
C7 C6 C9 C14 -35.3(9) . . . . ?
C5 C6 C9 C14 146.5(6) . . . . ?
C7 C6 C9 C10 141.0(6) . . . . ?
C5 C6 C9 C10 -37.3(9) . . . . ?
C14 C9 C10 C11 0.7(10) . . . . ?
C6 C9 C10 C11 -175.7(6) . . . . ?
C9 C10 C11 C12 1.4(11) . . . . ?
C10 C11 C12 C13 -3.3(11) . . . . ?
C10 C11 C12 C15 172.9(7) . . . . ?
C11 C12 C13 C14 3.0(10) . . . . ?
C15 C12 C13 C14 -173.1(6) . . . . ?
C10 C9 C14 C13 -1.0(9) . . . . ?
C6 C9 C14 C13 175.3(6) . . . . ?
C12 C13 C14 C9 -0.9(10) . . . . ?
C13 C12 C15 O7 -179.1(7) . . . . ?
C11 C12 C15 O7 4.7(10) . . . . ?
C13 C12 C15 O8 -0.1(10) . . . . ?
C11 C12 C15 O8 -176.3(6) . . . . ?
O4 C1 O3 La1 2.4(6) . . . . ?
C2 C1 O3 La1 -177.3(4) . . . . ?
O3 C1 O4 La1 -123.4(8) . . . 7_547 ?
C2 C1 O4 La1 56.3(11) . . . 7_547 ?
La1 C1 O4 La1 -121.2(9) . . . 7_547 ?
O3 C1 O4 La1 -2.2(6) . . . . ?
C2 C1 O4 La1 177.6(5) . . . . ?
O6 C8 O5 La1 -3.7(11) . . . 6 ?
C4 C8 O5 La1 179.3(4) . . . 6 ?
O5 C8 O6 La1 39.9(12) . . . 4_556 ?
C4 C8 O6 La1 -143.1(5) . . . 4_556 ?
O8 C15 O7 La1 -1.0(7) . . . 3_455 ?
C12 C15 O7 La1 177.9(5) . . . 3_455 ?
O7 C15 O8 La1 1.0(7) . . . 3_455 ?
C12 C15 O8 La1 -177.9(5) . . . 3_455 ?



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.478 0.008 -0.002 2352 557 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_refine_diff_density_max         2.067
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.128

_shelxl_version_number           2013-2

