# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1943484'
loop_
_audit_author_name
_audit_author_address
'Lin Lin'
;Tongji University
China
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H2 Eu I3 O10'
_chemical_formula_weight         694.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Eu Eu -0.1578 3.6682 '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'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   7.3037(8)
_cell_length_b                   6.6412(7)
_cell_length_c                   9.8878(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.760(5)
_cell_angle_gamma                90.00
_cell_volume                     451.37(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3229
_cell_measurement_theta_min      2.9636
_cell_measurement_theta_max      26.4701

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_absorpt_coefficient_mu    17.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4378
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1603
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         26.47
_reflns_number_total             1408
_reflns_number_gt                1348
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0203(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         1408
_refine_ls_number_parameters     128
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.25592(9) 0.61420(10) 0.69133(6) 0.0085(2) Uani 1 1 d . . .
I1 I 0.33778(12) 0.13255(13) 0.46490(8) 0.0091(2) Uani 1 1 d . . .
I2 I 0.02237(12) 0.08977(13) 0.72462(9) 0.0089(2) Uani 1 1 d . . .
I3 I 0.36983(13) 0.76262(14) 1.09185(9) 0.0106(2) Uani 1 1 d . . .
O1 O 0.4034(14) 0.3270(15) 0.6015(10) 0.011(2) Uani 1 1 d . . .
O2 O 0.1517(16) 0.3224(16) 0.7746(12) 0.018(2) Uani 1 1 d . . .
O3 O 0.2313(16) 0.7730(17) 0.9024(10) 0.018(2) Uani 1 1 d . . .
O4 O 0.5252(15) 0.5149(18) 0.8958(10) 0.018(2) Uani 1 1 d . . .
O5 O 0.1608(16) 0.6653(17) 0.4398(10) 0.018(2) Uani 1 1 d U . .
O6 O 0.1974(14) 0.9747(17) 0.6506(11) 0.014(2) Uani 1 1 d . . .
O7 O 0.4583(14) 0.2436(16) 0.3501(10) 0.012(2) Uani 1 1 d U . .
O8 O 0.0899(15) 0.2020(17) 0.3617(11) 0.017(2) Uani 1 1 d . . .
O9 O 0.1777(17) 0.8226(19) 1.1647(12) 0.024(3) Uani 1 1 d . . .
O10 O 0.2097(17) 0.4010(19) 0.0800(13) 0.027(3) Uani 1 1 d . . .
H1A H 0.1057 0.3741 0.0158 0.040 Uiso 1 1 d R . .
H1B H 0.2747 0.3036 0.1224 0.040 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2 2.332(11) . ?
Eu1 O5 2.369(10) . ?
Eu1 O4 2.388(10) . ?
Eu1 O3 2.399(10) . ?
Eu1 O7 2.416(10) 2_656 ?
Eu1 O6 2.441(11) . ?
Eu1 O8 2.470(11) 2_556 ?
Eu1 O1 2.497(10) . ?
Eu1 I2 3.6569(11) 1_565 ?
Eu1 I3 3.6820(11) 2_647 ?
Eu1 I1 3.7824(11) 2_656 ?
Eu1 I3 3.8884(11) . ?
I1 O8 1.812(10) . ?
I1 O7 1.812(9) . ?
I1 O1 1.812(9) . ?
I1 Eu1 3.7824(11) 2_646 ?
I2 O2 1.791(11) . ?
I2 O5 1.793(10) 2_546 ?
I2 O6 1.840(10) 1_545 ?
I2 Eu1 3.6569(11) 1_545 ?
I3 O3 1.804(9) . ?
I3 O9 1.825(11) . ?
I3 O4 1.829(12) 2_657 ?
I3 Eu1 3.6820(11) 2_657 ?
O4 I3 1.829(12) 2_647 ?
O5 I2 1.793(10) 2_556 ?
O6 I2 1.840(10) 1_565 ?
O7 Eu1 2.416(10) 2_646 ?
O8 Eu1 2.470(11) 2_546 ?
O10 H1A 0.8281 . ?
O10 H1B 0.8278 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Eu1 O5 118.3(4) . . ?
O2 Eu1 O4 75.2(4) . . ?
O5 Eu1 O4 142.5(4) . . ?
O2 Eu1 O3 85.9(4) . . ?
O5 Eu1 O3 140.2(4) . . ?
O4 Eu1 O3 70.6(4) . . ?
O2 Eu1 O7 139.4(4) . 2_656 ?
O5 Eu1 O7 74.6(4) . 2_656 ?
O4 Eu1 O7 74.4(4) . 2_656 ?
O3 Eu1 O7 108.3(4) . 2_656 ?
O2 Eu1 O6 144.4(3) . . ?
O5 Eu1 O6 73.4(4) . . ?
O4 Eu1 O6 117.3(4) . . ?
O3 Eu1 O6 69.6(4) . . ?
O7 Eu1 O6 74.7(3) 2_656 . ?
O2 Eu1 O8 80.7(4) . 2_556 ?
O5 Eu1 O8 80.1(4) . 2_556 ?
O4 Eu1 O8 137.3(4) . 2_556 ?
O3 Eu1 O8 73.1(3) . 2_556 ?
O7 Eu1 O8 139.5(4) 2_656 2_556 ?
O6 Eu1 O8 67.9(4) . 2_556 ?
O2 Eu1 O1 73.9(3) . . ?
O5 Eu1 O1 75.2(4) . . ?
O4 Eu1 O1 76.1(3) . . ?
O3 Eu1 O1 144.4(3) . . ?
O7 Eu1 O1 73.2(3) 2_656 . ?
O6 Eu1 O1 139.7(3) . . ?
O8 Eu1 O1 129.6(3) 2_556 . ?
O2 Eu1 I2 117.9(3) . 1_565 ?
O5 Eu1 I2 89.5(3) . 1_565 ?
O4 Eu1 I2 116.0(3) . 1_565 ?
O3 Eu1 I2 50.8(3) . 1_565 ?
O7 Eu1 I2 99.4(3) 2_656 1_565 ?
O6 Eu1 I2 26.7(2) . 1_565 ?
O8 Eu1 I2 48.7(3) 2_556 1_565 ?
O1 Eu1 I2 164.2(2) . 1_565 ?
O2 Eu1 I3 62.2(3) . 2_647 ?
O5 Eu1 I3 126.8(3) . 2_647 ?
O4 Eu1 I3 25.2(3) . 2_647 ?
O3 Eu1 I3 91.8(2) . 2_647 ?
O7 Eu1 I3 79.1(2) 2_656 2_647 ?
O6 Eu1 I3 140.5(2) . 2_647 ?
O8 Eu1 I3 141.1(3) 2_556 2_647 ?
O1 Eu1 I3 53.0(2) . 2_647 ?
I2 Eu1 I3 140.56(3) 1_565 2_647 ?
O2 Eu1 I1 124.5(3) . 2_656 ?
O5 Eu1 I1 63.8(3) . 2_656 ?
O4 Eu1 I1 79.6(3) . 2_656 ?
O3 Eu1 I1 129.9(3) . 2_656 ?
O7 Eu1 I1 22.7(2) 2_656 2_656 ?
O6 Eu1 I1 91.1(2) . 2_656 ?
O8 Eu1 I1 142.5(2) 2_556 2_656 ?
O1 Eu1 I1 52.2(2) . 2_656 ?
I2 Eu1 I1 117.59(3) 1_565 2_656 ?
I3 Eu1 I1 74.20(2) 2_647 2_656 ?
O2 Eu1 I3 80.4(3) . . ?
O5 Eu1 I3 156.7(3) . . ?
O4 Eu1 I3 51.4(3) . . ?
O3 Eu1 I3 19.2(2) . . ?
O7 Eu1 I3 100.5(2) 2_656 . ?
O6 Eu1 I3 83.4(2) . . ?
O8 Eu1 I3 90.4(2) 2_556 . ?
O1 Eu1 I3 125.9(2) . . ?
I2 Eu1 I3 68.60(2) 1_565 . ?
I3 Eu1 I3 72.939(19) 2_647 . ?
I1 Eu1 I3 118.72(2) 2_656 . ?
O8 I1 O7 98.5(5) . . ?
O8 I1 O1 101.6(5) . . ?
O7 I1 O1 96.6(5) . . ?
O8 I1 Eu1 123.4(3) . 2_646 ?
O7 I1 Eu1 31.0(3) . 2_646 ?
O1 I1 Eu1 106.3(3) . 2_646 ?
O2 I2 O5 99.9(5) . 2_546 ?
O2 I2 O6 95.5(5) . 1_545 ?
O5 I2 O6 99.3(5) 2_546 1_545 ?
O2 I2 Eu1 123.5(4) . 1_545 ?
O5 I2 Eu1 112.8(3) 2_546 1_545 ?
O6 I2 Eu1 36.7(3) 1_545 1_545 ?
O3 I3 O9 99.5(5) . . ?
O3 I3 O4 96.3(5) . 2_657 ?
O9 I3 O4 97.7(5) . 2_657 ?
O3 I3 Eu1 128.7(4) . 2_657 ?
O9 I3 Eu1 98.6(4) . 2_657 ?
O4 I3 Eu1 33.8(3) 2_657 2_657 ?
O3 I3 Eu1 25.9(3) . . ?
O9 I3 Eu1 121.9(4) . . ?
O4 I3 Eu1 103.9(3) 2_657 . ?
Eu1 I3 Eu1 127.94(3) 2_657 . ?
I1 O1 Eu1 140.6(5) . . ?
I2 O2 Eu1 145.5(6) . . ?
I3 O3 Eu1 134.9(6) . . ?
I3 O4 Eu1 121.1(5) 2_647 . ?
I2 O5 Eu1 140.9(6) 2_556 . ?
I2 O6 Eu1 116.6(5) 1_565 . ?
I1 O7 Eu1 126.3(5) . 2_646 ?
I1 O8 Eu1 144.6(6) . 2_546 ?
H1A O10 H1B 116.1 . . ?

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
O2 Eu1 I3 O3 -105.2(9) . . . . ?
O5 Eu1 I3 O3 40.5(11) . . . . ?
O4 Eu1 I3 O3 176.1(10) . . . . ?
O7 Eu1 I3 O3 116.0(9) 2_656 . . . ?
O6 Eu1 I3 O3 43.0(9) . . . . ?
O8 Eu1 I3 O3 -24.7(9) 2_556 . . . ?
O1 Eu1 I3 O3 -167.2(9) . . . . ?
I2 Eu1 I3 O3 19.9(9) 1_565 . . . ?
I3 Eu1 I3 O3 -169.0(9) 2_647 . . . ?
I1 Eu1 I3 O3 130.5(9) 2_656 . . . ?
O2 Eu1 I3 O9 -72.1(6) . . . . ?
O5 Eu1 I3 O9 73.6(8) . . . . ?
O4 Eu1 I3 O9 -150.8(6) . . . . ?
O3 Eu1 I3 O9 33.1(10) . . . . ?
O7 Eu1 I3 O9 149.1(5) 2_656 . . . ?
O6 Eu1 I3 O9 76.1(5) . . . . ?
O8 Eu1 I3 O9 8.4(6) 2_556 . . . ?
O1 Eu1 I3 O9 -134.1(5) . . . . ?
I2 Eu1 I3 O9 53.0(5) 1_565 . . . ?
I3 Eu1 I3 O9 -135.9(5) 2_647 . . . ?
I1 Eu1 I3 O9 163.6(5) 2_656 . . . ?
O2 Eu1 I3 O4 179.3(4) . . . 2_657 ?
O5 Eu1 I3 O4 -34.9(8) . . . 2_657 ?
O4 Eu1 I3 O4 100.6(2) . . . 2_657 ?
O3 Eu1 I3 O4 -75.4(9) . . . 2_657 ?
O7 Eu1 I3 O4 40.6(4) 2_656 . . 2_657 ?
O6 Eu1 I3 O4 -32.5(4) . . . 2_657 ?
O8 Eu1 I3 O4 -100.2(4) 2_556 . . 2_657 ?
O1 Eu1 I3 O4 117.3(5) . . . 2_657 ?
I2 Eu1 I3 O4 -55.5(4) 1_565 . . 2_657 ?
I3 Eu1 I3 O4 115.6(4) 2_647 . . 2_657 ?
I1 Eu1 I3 O4 55.1(4) 2_656 . . 2_657 ?
O2 Eu1 I3 Eu1 152.6(3) . . . 2_657 ?
O5 Eu1 I3 Eu1 -61.7(7) . . . 2_657 ?
O4 Eu1 I3 Eu1 73.9(4) . . . 2_657 ?
O3 Eu1 I3 Eu1 -102.2(9) . . . 2_657 ?
O7 Eu1 I3 Eu1 13.8(3) 2_656 . . 2_657 ?
O6 Eu1 I3 Eu1 -59.2(2) . . . 2_657 ?
O8 Eu1 I3 Eu1 -126.9(3) 2_556 . . 2_657 ?
O1 Eu1 I3 Eu1 90.6(3) . . . 2_657 ?
I2 Eu1 I3 Eu1 -82.28(3) 1_565 . . 2_657 ?
I3 Eu1 I3 Eu1 88.84(5) 2_647 . . 2_657 ?
I1 Eu1 I3 Eu1 28.37(5) 2_656 . . 2_657 ?
O8 I1 O1 Eu1 6.7(9) . . . . ?
O7 I1 O1 Eu1 106.8(8) . . . . ?
Eu1 I1 O1 Eu1 136.9(7) 2_646 . . . ?
O2 Eu1 O1 I1 75.8(8) . . . . ?
O5 Eu1 O1 I1 -50.2(8) . . . . ?
O4 Eu1 O1 I1 154.1(9) . . . . ?
O3 Eu1 O1 I1 133.6(8) . . . . ?
O7 Eu1 O1 I1 -128.3(8) 2_656 . . . ?
O6 Eu1 O1 I1 -89.9(9) . . . . ?
O8 Eu1 O1 I1 13.0(10) 2_556 . . . ?
I2 Eu1 O1 I1 -64.4(14) 1_565 . . . ?
I3 Eu1 O1 I1 142.8(9) 2_647 . . . ?
I1 Eu1 O1 I1 -118.3(9) 2_656 . . . ?
I3 Eu1 O1 I1 140.8(7) . . . . ?
O5 I2 O2 Eu1 -34.3(11) 2_546 . . . ?
O6 I2 O2 Eu1 66.2(11) 1_545 . . . ?
Eu1 I2 O2 Eu1 91.6(10) 1_545 . . . ?
O5 Eu1 O2 I2 3.5(12) . . . . ?
O4 Eu1 O2 I2 -138.8(11) . . . . ?
O3 Eu1 O2 I2 150.3(11) . . . . ?
O7 Eu1 O2 I2 -96.1(11) 2_656 . . . ?
O6 Eu1 O2 I2 104.7(11) . . . . ?
O8 Eu1 O2 I2 76.8(11) 2_556 . . . ?
O1 Eu1 O2 I2 -59.3(10) . . . . ?
I2 Eu1 O2 I2 109.3(10) 1_565 . . . ?
I3 Eu1 O2 I2 -115.5(11) 2_647 . . . ?
I1 Eu1 O2 I2 -72.8(11) 2_656 . . . ?
I3 Eu1 O2 I2 168.8(11) . . . . ?
O9 I3 O3 Eu1 -152.0(8) . . . . ?
O4 I3 O3 Eu1 109.1(8) 2_657 . . . ?
Eu1 I3 O3 Eu1 98.8(8) 2_657 . . . ?
O2 Eu1 O3 I3 72.5(9) . . . . ?
O5 Eu1 O3 I3 -156.3(7) . . . . ?
O4 Eu1 O3 I3 -3.3(8) . . . . ?
O7 Eu1 O3 I3 -68.6(9) 2_656 . . . ?
O6 Eu1 O3 I3 -133.8(9) . . . . ?
O8 Eu1 O3 I3 154.1(10) 2_556 . . . ?
O1 Eu1 O3 I3 17.9(13) . . . . ?
I2 Eu1 O3 I3 -155.8(10) 1_565 . . . ?
I3 Eu1 O3 I3 10.5(8) 2_647 . . . ?
I1 Eu1 O3 I3 -60.3(10) 2_656 . . . ?
O2 Eu1 O4 I3 55.1(6) . . . 2_647 ?
O5 Eu1 O4 I3 -62.5(10) . . . 2_647 ?
O3 Eu1 O4 I3 145.9(7) . . . 2_647 ?
O7 Eu1 O4 I3 -97.6(6) 2_656 . . 2_647 ?
O6 Eu1 O4 I3 -160.7(6) . . . 2_647 ?
O8 Eu1 O4 I3 113.0(6) 2_556 . . 2_647 ?
O1 Eu1 O4 I3 -21.6(6) . . . 2_647 ?
I2 Eu1 O4 I3 169.3(5) 1_565 . . 2_647 ?
I1 Eu1 O4 I3 -74.9(6) 2_656 . . 2_647 ?
I3 Eu1 O4 I3 144.6(8) . . . 2_647 ?
O2 Eu1 O5 I2 22.4(11) . . . 2_556 ?
O4 Eu1 O5 I2 125.6(9) . . . 2_556 ?
O3 Eu1 O5 I2 -99.0(10) . . . 2_556 ?
O7 Eu1 O5 I2 160.7(10) 2_656 . . 2_556 ?
O6 Eu1 O5 I2 -121.0(10) . . . 2_556 ?
O8 Eu1 O5 I2 -51.3(10) 2_556 . . 2_556 ?
O1 Eu1 O5 I2 84.5(10) . . . 2_556 ?
I2 Eu1 O5 I2 -99.4(9) 1_565 . . 2_556 ?
I3 Eu1 O5 I2 97.5(9) 2_647 . . 2_556 ?
I1 Eu1 O5 I2 139.2(11) 2_656 . . 2_556 ?
I3 Eu1 O5 I2 -118.5(8) . . . 2_556 ?
O2 Eu1 O6 I2 9.1(9) . . . 1_565 ?
O5 Eu1 O6 I2 124.9(6) . . . 1_565 ?
O4 Eu1 O6 I2 -94.1(5) . . . 1_565 ?
O3 Eu1 O6 I2 -40.3(5) . . . 1_565 ?
O7 Eu1 O6 I2 -157.0(6) 2_656 . . 1_565 ?
O8 Eu1 O6 I2 39.1(5) 2_556 . . 1_565 ?
O1 Eu1 O6 I2 165.0(4) . . . 1_565 ?
I3 Eu1 O6 I2 -106.9(5) 2_647 . . 1_565 ?
I1 Eu1 O6 I2 -172.9(5) 2_656 . . 1_565 ?
I3 Eu1 O6 I2 -54.1(4) . . . 1_565 ?
O8 I1 O7 Eu1 -146.3(6) . . . 2_646 ?
O1 I1 O7 Eu1 110.9(6) . . . 2_646 ?
O7 I1 O8 Eu1 155.4(10) . . . 2_546 ?
O1 I1 O8 Eu1 -106.1(10) . . . 2_546 ?
Eu1 I1 O8 Eu1 135.3(8) 2_646 . . 2_546 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.47
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.558
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.342
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1943486'
loop_
_audit_author_name
_audit_author_address
'Lin Lin'
;Tongji University
China
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H2 I3 O10 Y'
_chemical_formula_weight         631.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 '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'
Y Y -2.7962 3.5667 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   7.2427(3)
_cell_length_b                   6.5833(3)
_cell_length_c                   9.7970(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.8680(10)
_cell_angle_gamma                90.00
_cell_volume                     439.32(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7005
_cell_measurement_theta_min      2.9906
_cell_measurement_theta_max      27.1609

_exptl_crystal_description       sheet-like
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    17.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5248
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7742
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.16
_reflns_number_total             1911
_reflns_number_gt                1890
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0206P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.185(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.047(9)
_refine_ls_number_reflns         1911
_refine_ls_number_parameters     134
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0524
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.33737(6) 0.13098(7) 0.46384(5) 0.00507(14) Uani 1 1 d . . .
I2 I 0.02338(6) 0.08888(7) 0.72228(5) 0.00464(14) Uani 1 1 d . . .
I3 I 0.37056(6) 0.75899(7) 1.09213(5) 0.00603(14) Uani 1 1 d . . .
Y1 Y 0.25947(9) 0.61561(12) 0.69245(7) 0.00474(16) Uani 1 1 d . . .
O1 O 0.4072(8) 0.3262(9) 0.6039(6) 0.0096(11) Uani 1 1 d U . .
O2 O 0.1497(8) 0.3258(9) 0.7655(7) 0.0151(12) Uani 1 1 d . . .
O9 O 0.1776(8) 0.8178(10) 1.1619(6) 0.0135(12) Uani 1 1 d U . .
O8 O 0.0883(8) 0.2013(9) 0.3625(6) 0.0101(11) Uani 1 1 d . . .
O6 O 0.1993(8) 0.9686(10) 0.6514(6) 0.0107(11) Uani 1 1 d U . .
O7 O 0.4578(7) 0.2454(9) 0.3476(6) 0.0089(11) Uani 1 1 d . . .
O3 O 0.2325(8) 0.7694(10) 0.8999(5) 0.0116(11) Uani 1 1 d . . .
O4 O 0.5240(7) 0.5118(10) 0.8944(5) 0.0102(11) Uani 1 1 d . . .
O5 O 0.1657(8) 0.6563(10) 0.4442(6) 0.0148(13) Uani 1 1 d . . .
O10 O 0.2052(10) 0.4006(10) 0.0763(7) 0.0214(14) Uani 1 1 d D . .
H1A H 0.101(9) 0.374(14) 0.012(9) 0.032 Uiso 1 1 d D . .
H1B H 0.270(12) 0.303(9) 0.119(10) 0.032 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 O8 1.799(5) . ?
I1 O7 1.816(5) . ?
I1 O1 1.821(6) . ?
I2 O2 1.785(6) . ?
I2 O5 1.793(6) 2_546 ?
I2 O6 1.826(5) 1_545 ?
I3 O9 1.794(6) . ?
I3 O3 1.808(5) . ?
I3 O4 1.817(6) 2_657 ?
Y1 O2 2.274(6) . ?
Y1 O5 2.308(5) . ?
Y1 O3 2.338(5) . ?
Y1 O4 2.340(5) . ?
Y1 O7 2.372(5) 2_656 ?
Y1 O6 2.373(6) . ?
Y1 O8 2.456(5) 2_556 ?
Y1 O1 2.482(6) . ?
O8 Y1 2.456(5) 2_546 ?
O6 I2 1.826(5) 1_565 ?
O7 Y1 2.372(5) 2_646 ?
O4 I3 1.817(6) 2_647 ?
O5 I2 1.793(6) 2_556 ?
O10 H1A 0.820(10) . ?
O10 H1B 0.820(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 I1 O7 98.7(2) . . ?
O8 I1 O1 101.8(3) . . ?
O7 I1 O1 96.3(3) . . ?
O2 I2 O5 99.9(3) . 2_546 ?
O2 I2 O6 95.8(3) . 1_545 ?
O5 I2 O6 100.2(3) 2_546 1_545 ?
O9 I3 O3 99.3(3) . . ?
O9 I3 O4 97.9(3) . 2_657 ?
O3 I3 O4 96.4(3) . 2_657 ?
O2 Y1 O5 114.8(2) . . ?
O2 Y1 O3 87.0(2) . . ?
O5 Y1 O3 141.7(2) . . ?
O2 Y1 O4 76.2(2) . . ?
O5 Y1 O4 142.0(2) . . ?
O3 Y1 O4 71.19(19) . . ?
O2 Y1 O7 140.2(2) . 2_656 ?
O5 Y1 O7 75.2(2) . 2_656 ?
O3 Y1 O7 108.7(2) . 2_656 ?
O4 Y1 O7 74.94(19) . 2_656 ?
O2 Y1 O6 144.2(2) . . ?
O5 Y1 O6 74.7(2) . . ?
O3 Y1 O6 70.0(2) . . ?
O4 Y1 O6 118.7(2) . . ?
O7 Y1 O6 74.8(2) 2_656 . ?
O2 Y1 O8 79.6(2) . 2_556 ?
O5 Y1 O8 80.2(2) . 2_556 ?
O3 Y1 O8 73.05(18) . 2_556 ?
O4 Y1 O8 137.42(18) . 2_556 ?
O7 Y1 O8 139.47(19) 2_656 2_556 ?
O6 Y1 O8 67.81(19) . 2_556 ?
O2 Y1 O1 72.8(2) . . ?
O5 Y1 O1 74.2(2) . . ?
O3 Y1 O1 144.08(18) . . ?
O4 Y1 O1 75.23(18) . . ?
O7 Y1 O1 73.72(19) 2_656 . ?
O6 Y1 O1 140.24(19) . . ?
O8 Y1 O1 129.17(18) 2_556 . ?
I1 O1 Y1 139.7(3) . . ?
I2 O2 Y1 149.8(4) . . ?
I1 O8 Y1 145.4(3) . 2_546 ?
I2 O6 Y1 118.2(3) 1_565 . ?
I1 O7 Y1 125.4(3) . 2_646 ?
I3 O3 Y1 135.2(3) . . ?
I3 O4 Y1 122.1(3) 2_647 . ?
I2 O5 Y1 142.2(3) 2_556 . ?
H1A O10 H1B 116(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
O8 I1 O1 Y1 5.3(5) . . . . ?
O7 I1 O1 Y1 105.6(4) . . . . ?
O2 Y1 O1 I1 74.4(4) . . . . ?
O5 Y1 O1 I1 -48.6(4) . . . . ?
O3 Y1 O1 I1 133.0(4) . . . . ?
O4 Y1 O1 I1 154.2(5) . . . . ?
O7 Y1 O1 I1 -127.5(5) 2_656 . . . ?
O6 Y1 O1 I1 -88.5(5) . . . . ?
O8 Y1 O1 I1 14.1(5) 2_556 . . . ?
O5 I2 O2 Y1 -35.9(7) 2_546 . . . ?
O6 I2 O2 Y1 65.5(6) 1_545 . . . ?
O5 Y1 O2 I2 4.3(7) . . . . ?
O3 Y1 O2 I2 151.6(6) . . . . ?
O4 Y1 O2 I2 -137.0(7) . . . . ?
O7 Y1 O2 I2 -92.4(7) 2_656 . . . ?
O6 Y1 O2 I2 102.7(7) . . . . ?
O8 Y1 O2 I2 78.3(6) 2_556 . . . ?
O1 Y1 O2 I2 -58.5(6) . . . . ?
O7 I1 O8 Y1 154.8(5) . . . 2_546 ?
O1 I1 O8 Y1 -106.8(5) . . . 2_546 ?
O2 Y1 O6 I2 13.0(5) . . . 1_565 ?
O5 Y1 O6 I2 124.5(3) . . . 1_565 ?
O3 Y1 O6 I2 -40.2(3) . . . 1_565 ?
O4 Y1 O6 I2 -94.1(3) . . . 1_565 ?
O7 Y1 O6 I2 -157.1(3) 2_656 . . 1_565 ?
O8 Y1 O6 I2 39.0(3) 2_556 . . 1_565 ?
O1 Y1 O6 I2 164.2(2) . . . 1_565 ?
O8 I1 O7 Y1 -146.7(3) . . . 2_646 ?
O1 I1 O7 Y1 110.3(3) . . . 2_646 ?
O9 I3 O3 Y1 -152.3(4) . . . . ?
O4 I3 O3 Y1 108.6(5) 2_657 . . . ?
O2 Y1 O3 I3 74.0(5) . . . . ?
O5 Y1 O3 I3 -158.2(4) . . . . ?
O4 Y1 O3 I3 -2.4(4) . . . . ?
O7 Y1 O3 I3 -68.6(5) 2_656 . . . ?
O6 Y1 O3 I3 -134.0(5) . . . . ?
O8 Y1 O3 I3 154.0(5) 2_556 . . . ?
O1 Y1 O3 I3 19.2(7) . . . . ?
O2 Y1 O4 I3 54.2(3) . . . 2_647 ?
O5 Y1 O4 I3 -58.7(5) . . . 2_647 ?
O3 Y1 O4 I3 145.7(4) . . . 2_647 ?
O7 Y1 O4 I3 -98.1(3) 2_656 . . 2_647 ?
O6 Y1 O4 I3 -161.0(3) . . . 2_647 ?
O8 Y1 O4 I3 111.4(3) 2_556 . . 2_647 ?
O1 Y1 O4 I3 -21.3(3) . . . 2_647 ?
O2 Y1 O5 I2 27.4(7) . . . 2_556 ?
O3 Y1 O5 I2 -92.2(6) . . . 2_556 ?
O4 Y1 O5 I2 127.0(5) . . . 2_556 ?
O7 Y1 O5 I2 166.3(6) 2_656 . . 2_556 ?
O6 Y1 O5 I2 -115.7(6) . . . 2_556 ?
O8 Y1 O5 I2 -46.2(6) 2_556 . . 2_556 ?
O1 Y1 O5 I2 89.4(6) . . . 2_556 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.16
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.919
_refine_diff_density_min         -2.559
_refine_diff_density_rms         0.378
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1943485'
loop_
_audit_author_name
_audit_author_address
'Lin Lin'
;Tongji University
China
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H2 I6 La2 O19'
_chemical_formula_weight         1345.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Pc

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

_cell_length_a                   7.3013(2)
_cell_length_b                   11.1669(3)
_cell_length_c                   12.8828(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.6770(10)
_cell_angle_gamma                90.00
_cell_volume                     884.13(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8790
_cell_measurement_theta_min      3.4145
_cell_measurement_theta_max      27.1427

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1172
_exptl_absorpt_coefficient_mu    15.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4792
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16309
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         27.14
_reflns_number_total             3572
_reflns_number_gt                3427
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0225P)²+0.0300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_number_reflns         3572
_refine_ls_number_parameters     244
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0451
_refine_ls_wR_factor_gt          0.0445
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La -1.10512(7) -0.50040(4) -0.72131(4) 0.00582(10) Uani 1 1 d . . .
La2 La -0.50639(7) -0.01730(4) -0.62780(4) 0.00629(10) Uani 1 1 d . . .
I1 I -0.75721(8) -0.53214(4) -0.35492(5) 0.00548(11) Uani 1 1 d . . .
I2 I -0.56050(8) -0.33037(5) -0.51559(5) 0.00539(11) Uani 1 1 d . . .
I3 I -1.10807(9) -0.15160(5) -0.71979(5) 0.00827(11) Uani 1 1 d . . .
I4 I -1.03211(8) -0.81234(5) -0.84934(5) 0.00693(11) Uani 1 1 d . . .
I5 I -1.33711(8) -0.66965(4) -0.53836(5) 0.00667(11) Uani 1 1 d . . .
I6 I -0.78038(8) 0.15040(5) -0.48295(5) 0.00917(11) Uani 1 1 d . . .
O1 O -0.8156(10) -0.4594(5) -0.4962(6) 0.0145(14) Uani 1 1 d . . .
O2 O -1.1220(11) -0.2898(6) -0.6536(6) 0.0157(14) Uani 1 1 d . . .
O3 O -0.7516(10) -0.3868(5) -0.6681(6) 0.0109(13) Uani 1 1 d U . .
O4 O -0.8880(10) -0.4222(5) -0.3115(6) 0.0118(13) Uani 1 1 d . . .
O5 O -0.3743(10) -0.4558(5) -0.4553(5) 0.0102(13) Uani 1 1 d . . .
O6 O -1.1654(10) -0.7353(5) -0.7830(5) 0.0101(12) Uani 1 1 d . . .
O7 O -0.4785(9) -0.4805(6) -0.2580(6) 0.0141(14) Uani 1 1 d . . .
O8 O -1.1278(10) -0.6190(6) -0.5622(6) 0.0153(14) Uani 1 1 d . . .
O9 O -1.1779(10) -0.0513(6) -0.6356(7) 0.0197(15) Uani 1 1 d . . .
O10 O -0.8159(10) -0.1278(5) -0.6287(6) 0.0170(14) Uani 1 1 d . . .
O11 O -0.4043(9) -0.2319(5) -0.5527(5) 0.0106(12) Uani 1 1 d . . .
O12 O -0.7955(10) -0.8605(6) -0.7007(6) 0.0174(14) Uani 1 1 d . . .
O13 O -1.1761(11) -0.9539(5) -0.8934(6) 0.0171(14) Uani 1 1 d . . .
O14 O -1.1676(10) -0.3376(5) -0.8724(6) 0.0143(13) Uani 1 1 d . . .
O15 O -1.3026(10) -0.8266(5) -0.5533(6) 0.0176(14) Uani 1 1 d . . .
O16 O -0.5599(10) 0.0545(6) -0.4616(6) 0.0147(14) Uani 1 1 d U . .
O17 O -0.7270(11) -0.1306(6) -0.8291(6) 0.0234(16) Uani 1 1 d . . .
O18 O -0.6552(12) 0.2932(6) -0.4690(7) 0.0252(17) Uani 1 1 d . . .
O19 O -0.5310(11) 0.1188(6) -0.8069(6) 0.0225(16) Uani 1 1 d D . .
H1A H -0.4118 0.1522 -0.7680 0.034 Uiso 1 1 d RD . .
H1B H -0.5414 0.0652 -0.8537 0.034 Uiso 1 1 d RD . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O7 2.512(6) 2_444 ?
La1 O14 2.518(6) . ?
La1 O8 2.520(6) . ?
La1 O2 2.534(6) . ?
La1 O1 2.543(6) . ?
La1 O4 2.569(6) 2_544 ?
La1 O5 2.606(6) 2_444 ?
La1 O3 2.614(6) . ?
La1 O6 2.707(6) . ?
La2 O15 2.475(6) 1_665 ?
La2 O9 2.483(6) 1_655 ?
La2 O12 2.503(6) 1_565 ?
La2 O16 2.506(6) . ?
La2 O17 2.532(7) . ?
La2 O11 2.541(6) . ?
La2 O10 2.569(6) . ?
La2 O13 2.678(6) 2_645 ?
La2 O19 2.686(7) . ?
I1 O7 1.813(6) . ?
I1 O4 1.819(6) . ?
I1 O1 1.821(6) . ?
I1 O3 2.551(6) 2_545 ?
I2 O3 1.801(6) . ?
I2 O5 1.809(6) . ?
I2 O11 1.824(6) . ?
I2 O1 2.472(6) . ?
I3 O2 1.792(6) . ?
I3 O9 1.814(6) . ?
I3 O10 1.815(6) . ?
I4 O13 1.811(6) . ?
I4 O6 1.821(6) . ?
I4 O12 1.835(6) . ?
I5 O15 1.796(6) . ?
I5 O14 1.804(6) 2_545 ?
I5 O8 1.805(6) . ?
I6 O18 1.798(7) . ?
I6 O17 1.815(6) 2 ?
I6 O16 1.826(6) . ?
O3 I1 2.551(6) 2_544 ?
O4 La1 2.569(6) 2_545 ?
O5 La1 2.606(6) 2_645 ?
O7 La1 2.512(6) 2_645 ?
O9 La2 2.483(6) 1_455 ?
O12 La2 2.503(6) 1_545 ?
O13 La2 2.678(6) 2_444 ?
O14 I5 1.804(6) 2_544 ?
O15 La2 2.475(6) 1_445 ?
O17 I6 1.815(6) 2_554 ?
O19 H1A 0.8229 . ?
O19 H1B 0.8241 . ?

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
O7 La1 O14 101.0(2) 2_444 . ?
O7 La1 O8 64.4(2) 2_444 . ?
O14 La1 O8 160.7(2) . . ?
O7 La1 O2 83.9(2) 2_444 . ?
O14 La1 O2 64.76(19) . . ?
O8 La1 O2 99.9(2) . . ?
O7 La1 O1 112.3(2) 2_444 . ?
O14 La1 O1 116.32(19) . . ?
O8 La1 O1 63.01(19) . . ?
O2 La1 O1 66.8(2) . . ?
O7 La1 O4 139.3(2) 2_444 2_544 ?
O14 La1 O4 78.0(2) . 2_544 ?
O8 La1 O4 121.2(2) . 2_544 ?
O2 La1 O4 128.64(19) . 2_544 ?
O1 La1 O4 103.9(2) . 2_544 ?
O7 La1 O5 72.68(19) 2_444 2_444 ?
O14 La1 O5 62.16(19) . 2_444 ?
O8 La1 O5 120.17(19) . 2_444 ?
O2 La1 O5 115.2(2) . 2_444 ?
O1 La1 O5 175.00(19) . 2_444 ?
O4 La1 O5 71.20(19) 2_544 2_444 ?
O7 La1 O3 155.3(2) 2_444 . ?
O14 La1 O3 66.01(19) . . ?
O8 La1 O3 122.1(2) . . ?
O2 La1 O3 71.56(19) . . ?
O1 La1 O3 61.21(19) . . ?
O4 La1 O3 61.25(18) 2_544 . ?
O5 La1 O3 114.57(18) 2_444 . ?
O7 La1 O6 82.8(2) 2_444 . ?
O14 La1 O6 122.68(18) . . ?
O8 La1 O6 70.00(19) . . ?
O2 La1 O6 165.89(18) . . ?
O1 La1 O6 114.36(18) . . ?
O4 La1 O6 65.37(18) 2_544 . ?
O5 La1 O6 64.98(18) 2_444 . ?
O3 La1 O6 121.90(18) . . ?
O15 La2 O9 75.9(2) 1_665 1_655 ?
O15 La2 O12 75.7(2) 1_665 1_565 ?
O9 La2 O12 136.8(2) 1_655 1_565 ?
O15 La2 O16 74.4(2) 1_665 . ?
O9 La2 O16 133.1(2) 1_655 . ?
O12 La2 O16 66.9(2) 1_565 . ?
O15 La2 O17 138.1(2) 1_665 . ?
O9 La2 O17 88.7(2) 1_655 . ?
O12 La2 O17 91.4(2) 1_565 . ?
O16 La2 O17 136.8(2) . . ?
O15 La2 O11 132.3(2) 1_665 . ?
O9 La2 O11 77.27(19) 1_655 . ?
O12 La2 O11 144.8(2) 1_565 . ?
O16 La2 O11 97.2(2) . . ?
O17 La2 O11 79.2(2) . . ?
O15 La2 O10 139.3(2) 1_665 . ?
O9 La2 O10 142.4(2) 1_655 . ?
O12 La2 O10 76.9(2) 1_565 . ?
O16 La2 O10 67.4(2) . . ?
O17 La2 O10 71.6(2) . . ?
O11 La2 O10 68.00(19) . . ?
O15 La2 O13 71.3(2) 1_665 2_645 ?
O9 La2 O13 74.1(2) 1_655 2_645 ?
O12 La2 O13 124.8(2) 1_565 2_645 ?
O16 La2 O13 62.4(2) . 2_645 ?
O17 La2 O13 141.5(2) . 2_645 ?
O11 La2 O13 63.71(19) . 2_645 ?
O10 La2 O13 101.6(2) . 2_645 ?
O15 La2 O19 66.0(2) 1_665 . ?
O9 La2 O19 70.7(2) 1_655 . ?
O12 La2 O19 68.3(2) 1_565 . ?
O16 La2 O19 125.7(2) . . ?
O17 La2 O19 72.1(2) . . ?
O11 La2 O19 136.9(2) . . ?
O10 La2 O19 128.1(2) . . ?
O13 La2 O19 129.6(2) 2_645 . ?
O7 I1 O4 98.9(3) . . ?
O7 I1 O1 96.7(3) . . ?
O4 I1 O1 97.3(3) . . ?
O7 I1 O3 91.3(2) . 2_545 ?
O4 I1 O3 72.1(2) . 2_545 ?
O1 I1 O3 167.7(2) . 2_545 ?
O3 I2 O5 99.1(3) . . ?
O3 I2 O11 98.6(3) . . ?
O5 I2 O11 98.5(3) . . ?
O3 I2 O1 74.0(2) . . ?
O5 I2 O1 86.4(2) . . ?
O11 I2 O1 171.8(2) . . ?
O2 I3 O9 98.1(3) . . ?
O2 I3 O10 99.6(3) . . ?
O9 I3 O10 97.7(3) . . ?
O13 I4 O6 101.1(3) . . ?
O13 I4 O12 97.6(3) . . ?
O6 I4 O12 95.1(3) . . ?
O15 I5 O14 97.2(3) . 2_545 ?
O15 I5 O8 96.1(3) . . ?
O14 I5 O8 94.9(3) 2_545 . ?
O18 I6 O17 101.6(3) . 2 ?
O18 I6 O16 98.4(3) . . ?
O17 I6 O16 96.4(3) 2 . ?
I1 O1 I2 125.3(3) . . ?
I1 O1 La1 131.4(3) . . ?
I2 O1 La1 101.4(2) . . ?
I3 O2 La1 127.6(3) . . ?
I2 O3 I1 139.6(3) . 2_544 ?
I2 O3 La1 122.0(3) . . ?
I1 O3 La1 94.0(2) 2_544 . ?
I1 O4 La1 117.8(3) . 2_545 ?
I2 O5 La1 124.4(3) . 2_645 ?
I4 O6 La1 123.5(3) . . ?
I1 O7 La1 143.4(3) . 2_645 ?
I5 O8 La1 137.5(3) . . ?
I3 O9 La2 135.1(3) . 1_455 ?
I3 O10 La2 142.8(3) . . ?
I2 O11 La2 124.9(3) . . ?
I4 O12 La2 136.4(3) . 1_545 ?
I4 O13 La2 118.4(3) . 2_444 ?
I5 O14 La1 132.1(3) 2_544 . ?
I5 O15 La2 142.3(3) . 1_445 ?
I6 O16 La2 126.2(3) . . ?
I6 O17 La2 145.3(3) 2_554 . ?
La2 O19 H1A 100.1 . . ?
La2 O19 H1B 98.9 . . ?
H1A O19 H1B 115.1 . . ?

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
O7 I1 O1 I2 -1.9(4) . . . . ?
O4 I1 O1 I2 98.0(4) . . . . ?
O3 I1 O1 I2 128.5(10) 2_545 . . . ?
O7 I1 O1 La1 159.6(4) . . . . ?
O4 I1 O1 La1 -100.6(4) . . . . ?
O3 I1 O1 La1 -70.1(12) 2_545 . . . ?
O3 I2 O1 I1 156.6(4) . . . . ?
O5 I2 O1 I1 56.1(4) . . . . ?
O11 I2 O1 I1 -176.7(15) . . . . ?
O3 I2 O1 La1 -9.3(2) . . . . ?
O5 I2 O1 La1 -109.8(3) . . . . ?
O11 I2 O1 La1 17.4(18) . . . . ?
O7 La1 O1 I1 48.9(5) 2_444 . . . ?
O14 La1 O1 I1 164.5(4) . . . . ?
O8 La1 O1 I1 6.1(4) . . . . ?
O2 La1 O1 I1 121.4(5) . . . . ?
O4 La1 O1 I1 -112.1(4) 2_544 . . . ?
O5 La1 O1 I1 -124.4(19) 2_444 . . . ?
O3 La1 O1 I1 -157.6(5) . . . . ?
O6 La1 O1 I1 -43.2(5) . . . . ?
O7 La1 O1 I2 -146.4(2) 2_444 . . . ?
O14 La1 O1 I2 -30.8(3) . . . . ?
O8 La1 O1 I2 170.7(3) . . . . ?
O2 La1 O1 I2 -73.9(2) . . . . ?
O4 La1 O1 I2 52.5(2) 2_544 . . . ?
O5 La1 O1 I2 40(2) 2_444 . . . ?
O3 La1 O1 I2 7.03(18) . . . . ?
O6 La1 O1 I2 121.4(2) . . . . ?
O9 I3 O2 La1 170.8(4) . . . . ?
O10 I3 O2 La1 -89.9(4) . . . . ?
O7 La1 O2 I3 -119.0(4) 2_444 . . . ?
O14 La1 O2 I3 -13.9(4) . . . . ?
O8 La1 O2 I3 178.4(4) . . . . ?
O1 La1 O2 I3 123.5(4) . . . . ?
O4 La1 O2 I3 34.0(5) 2_544 . . . ?
O5 La1 O2 I3 -51.4(5) 2_444 . . . ?
O3 La1 O2 I3 57.7(4) . . . . ?
O6 La1 O2 I3 -138.8(6) . . . . ?
O5 I2 O3 I1 -55.3(5) . . . 2_544 ?
O11 I2 O3 I1 44.8(5) . . . 2_544 ?
O1 I2 O3 I1 -138.9(5) . . . 2_544 ?
O5 I2 O3 La1 94.1(3) . . . . ?
O11 I2 O3 La1 -165.8(3) . . . . ?
O1 I2 O3 La1 10.5(3) . . . . ?
O7 La1 O3 I2 69.7(6) 2_444 . . . ?
O14 La1 O3 I2 131.8(4) . . . . ?
O8 La1 O3 I2 -28.4(4) . . . . ?
O2 La1 O3 I2 61.9(3) . . . . ?
O1 La1 O3 I2 -11.2(3) . . . . ?
O4 La1 O3 I2 -139.1(4) 2_544 . . . ?
O5 La1 O3 I2 171.8(3) 2_444 . . . ?
O6 La1 O3 I2 -113.5(3) . . . . ?
O7 La1 O3 I1 -129.6(4) 2_444 . . 2_544 ?
O14 La1 O3 I1 -67.5(2) . . . 2_544 ?
O8 La1 O3 I1 132.3(2) . . . 2_544 ?
O2 La1 O3 I1 -137.4(2) . . . 2_544 ?
O1 La1 O3 I1 149.5(3) . . . 2_544 ?
O4 La1 O3 I1 21.58(17) 2_544 . . 2_544 ?
O5 La1 O3 I1 -27.5(2) 2_444 . . 2_544 ?
O6 La1 O3 I1 47.2(2) . . . 2_544 ?
O7 I1 O4 La1 -121.8(3) . . . 2_545 ?
O1 I1 O4 La1 140.2(3) . . . 2_545 ?
O3 I1 O4 La1 -33.3(2) 2_545 . . 2_545 ?
O3 I2 O5 La1 -159.5(3) . . . 2_645 ?
O11 I2 O5 La1 100.2(3) . . . 2_645 ?
O1 I2 O5 La1 -86.4(3) . . . 2_645 ?
O13 I4 O6 La1 -170.1(3) . . . . ?
O12 I4 O6 La1 91.1(4) . . . . ?
O7 La1 O6 I4 153.7(4) 2_444 . . . ?
O14 La1 O6 I4 55.3(4) . . . . ?
O8 La1 O6 I4 -141.0(4) . . . . ?
O2 La1 O6 I4 173.5(6) . . . . ?
O1 La1 O6 I4 -95.0(3) . . . . ?
O4 La1 O6 I4 -0.3(3) 2_544 . . . ?
O5 La1 O6 I4 79.5(3) 2_444 . . . ?
O3 La1 O6 I4 -25.0(4) . . . . ?
O4 I1 O7 La1 -166.4(5) . . . 2_645 ?
O1 I1 O7 La1 -67.8(6) . . . 2_645 ?
O3 I1 O7 La1 121.5(5) 2_545 . . 2_645 ?
O15 I5 O8 La1 113.9(5) . . . . ?
O14 I5 O8 La1 -148.4(5) 2_545 . . . ?
O7 La1 O8 I5 3.4(4) 2_444 . . . ?
O14 La1 O8 I5 46.2(9) . . . . ?
O2 La1 O8 I5 81.7(5) . . . . ?
O1 La1 O8 I5 139.1(5) . . . . ?
O4 La1 O8 I5 -130.5(4) 2_544 . . . ?
O5 La1 O8 I5 -45.3(6) 2_444 . . . ?
O3 La1 O8 I5 156.0(4) . . . . ?
O6 La1 O8 I5 -88.2(5) . . . . ?
O2 I3 O9 La2 -65.4(5) . . . 1_455 ?
O10 I3 O9 La2 -166.3(5) . . . 1_455 ?
O2 I3 O10 La2 158.4(5) . . . . ?
O9 I3 O10 La2 -102.0(6) . . . . ?
O15 La2 O10 I3 93.4(6) 1_665 . . . ?
O9 La2 O10 I3 -112.9(5) 1_655 . . . ?
O12 La2 O10 I3 44.8(5) 1_565 . . . ?
O16 La2 O10 I3 115.0(6) . . . . ?
O17 La2 O10 I3 -51.2(5) . . . . ?
O11 La2 O10 I3 -136.6(6) . . . . ?
O13 La2 O10 I3 168.2(5) 2_645 . . . ?
O19 La2 O10 I3 -3.5(7) . . . . ?
O3 I2 O11 La2 85.3(3) . . . . ?
O5 I2 O11 La2 -174.1(3) . . . . ?
O1 I2 O11 La2 59.3(18) . . . . ?
O15 La2 O11 I2 126.6(3) 1_665 . . . ?
O9 La2 O11 I2 -176.3(4) 1_655 . . . ?
O12 La2 O11 I2 -8.5(6) 1_565 . . . ?
O16 La2 O11 I2 51.1(4) . . . . ?
O17 La2 O11 I2 -85.2(4) . . . . ?
O10 La2 O11 I2 -10.9(3) . . . . ?
O13 La2 O11 I2 105.4(4) 2_645 . . . ?
O19 La2 O11 I2 -133.7(3) . . . . ?
O13 I4 O12 La2 58.3(5) . . . 1_545 ?
O6 I4 O12 La2 160.2(5) . . . 1_545 ?
O6 I4 O13 La2 97.3(3) . . . 2_444 ?
O12 I4 O13 La2 -165.9(3) . . . 2_444 ?
O7 La1 O14 I5 -63.3(4) 2_444 . . 2_544 ?
O8 La1 O14 I5 -102.0(6) . . . 2_544 ?
O2 La1 O14 I5 -141.1(5) . . . 2_544 ?
O1 La1 O14 I5 174.9(4) . . . 2_544 ?
O4 La1 O14 I5 75.2(4) 2_544 . . 2_544 ?
O5 La1 O14 I5 0.2(4) 2_444 . . 2_544 ?
O3 La1 O14 I5 138.8(5) . . . 2_544 ?
O6 La1 O14 I5 25.1(5) . . . 2_544 ?
O14 I5 O15 La2 117.9(6) 2_545 . . 1_445 ?
O8 I5 O15 La2 -146.4(6) . . . 1_445 ?
O18 I6 O16 La2 -88.4(4) . . . . ?
O17 I6 O16 La2 168.8(4) 2 . . . ?
O15 La2 O16 I6 90.7(4) 1_665 . . . ?
O9 La2 O16 I6 143.3(3) 1_655 . . . ?
O12 La2 O16 I6 9.9(3) 1_565 . . . ?
O17 La2 O16 I6 -55.5(5) . . . . ?
O11 La2 O16 I6 -137.4(4) . . . . ?
O10 La2 O16 I6 -74.9(4) . . . . ?
O13 La2 O16 I6 167.4(4) 2_645 . . . ?
O19 La2 O16 I6 46.6(5) . . . . ?
O15 La2 O17 I6 21.7(9) 1_665 . . 2_554 ?
O9 La2 O17 I6 -45.2(7) 1_655 . . 2_554 ?
O12 La2 O17 I6 91.6(7) 1_565 . . 2_554 ?
O16 La2 O17 I6 148.4(6) . . . 2_554 ?
O11 La2 O17 I6 -122.5(7) . . . 2_554 ?
O10 La2 O17 I6 167.2(8) . . . 2_554 ?
O13 La2 O17 I6 -107.2(7) 2_645 . . 2_554 ?
O19 La2 O17 I6 24.9(7) . . . 2_554 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.14
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.262
