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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1890944'
loop_
_audit_author_name
_audit_author_address
'Fei-Fei Mao'
;Nanjing Agricultural University
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cs2 H4 I9 Nb O28'
_chemical_formula_weight         1952.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Nb Nb -2.0727 0.6215 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.5917(7)
_cell_length_b                   7.9965(4)
_cell_length_c                   14.3252(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.469(6)
_cell_angle_gamma                90
_cell_volume                     1426.67(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5338
_cell_measurement_theta_min      3.8540
_cell_measurement_theta_max      29.2390

_exptl_crystal_description       PLATE
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.546
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2024
_exptl_crystal_size_mid          0.1555
_exptl_crystal_size_min          0.0329
_exptl_absorpt_coefficient_mu    12.781
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_T_max  0.151
_exptl_absorpt_process_details   gaussian
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10736
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.374
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.863
_reflns_number_total             4814
_reflns_number_gt                4497
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.596
_reflns_Friedel_fraction_max     0.691
_reflns_Friedel_fraction_full    0.708

_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'DIAMOND 3.0'
_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)+(0.0359P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1543 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4814
_refine_ls_number_parameters     361
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_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
Cs1 Cs 0.42984(11) 0.03788(18) 0.91296(9) 0.0341(3) Uani 1 1 d . . . . .
Cs2 Cs 0.56599(11) 0.00096(17) 0.59707(9) 0.0314(3) Uani 1 1 d . . . . .
Nb1 Nb 0.49977(14) 0.5016(2) 0.74577(10) 0.0121(3) Uani 1 1 d . . . . .
I1 I 0.71700(9) 0.54763(15) 0.60288(7) 0.0132(2) Uani 1 1 d . . . . .
I2 I 0.73861(9) 0.29550(14) 0.86374(7) 0.0127(2) Uani 1 1 d . . . . .
I3 I 0.71197(9) 0.79456(14) 0.85922(8) 0.0149(3) Uani 1 1 d . . . . .
I4 I 0.26970(9) 0.71605(14) 0.60916(7) 0.0139(3) Uani 1 1 d . . . . .
I5 I 0.28394(9) 0.54692(15) 0.88881(7) 0.0136(2) Uani 1 1 d . . . . .
I6 I 0.27997(9) 0.21156(14) 0.66000(7) 0.0128(2) Uani 1 1 d . . . . .
I7 I 0.01667(9) 0.95778(15) 0.48801(8) 0.0157(3) Uani 1 1 d . . . . .
I8 I 0.04790(9) 0.16620(15) 0.75753(7) 0.0172(3) Uani 1 1 d . . . . .
I9 I 0.01699(9) -0.43986(16) 1.01028(7) 0.0156(3) Uani 1 1 d . . . . .
O1 O 0.6480(10) 0.6643(16) 0.5043(7) 0.020(3) Uani 1 1 d . . . . .
O2 O 0.7536(11) 0.7143(16) 0.6852(8) 0.024(3) Uani 1 1 d . . . . .
O3 O 0.5868(9) 0.4815(15) 0.6456(7) 0.016(3) Uani 1 1 d . U . . .
O4 O 0.7814(11) 0.3244(17) 0.7506(8) 0.024(3) Uani 1 1 d . . . . .
O5 O 0.7692(12) 0.4968(15) 0.9165(9) 0.028(3) Uani 1 1 d . . . . .
O6 O 0.5938(9) 0.3347(15) 0.8259(8) 0.019(3) Uani 1 1 d . . . . .
O7 O 0.6711(12) 0.9921(16) 0.8075(9) 0.030(4) Uani 1 1 d . . . . .
O8 O 0.5867(9) 0.6834(17) 0.8047(7) 0.018(3) Uani 1 1 d . . . . .
O9 O 0.6668(12) 0.8195(16) 0.9706(8) 0.027(3) Uani 1 1 d . . . . .
O10 O 0.4059(10) 0.6647(15) 0.6807(8) 0.018(3) Uani 1 1 d . . . . .
O11 O 0.3284(11) 0.7840(17) 0.5108(8) 0.024(3) Uani 1 1 d . . . . .
O12 O 0.2381(12) 0.5056(15) 0.5760(9) 0.031(4) Uani 1 1 d . . . . .
O13 O 0.4185(9) 0.4945(14) 0.8534(7) 0.015(3) Uani 1 1 d . U . . .
O14 O 0.3376(11) 0.6962(16) 0.9761(8) 0.025(3) Uani 1 1 d . . . . .
O15 O 0.2333(10) 0.6806(17) 0.7929(8) 0.023(3) Uani 1 1 d . . . . .
O16 O 0.4144(9) 0.3163(14) 0.6835(7) 0.015(3) Uani 1 1 d . . . . .
O17 O 0.3352(11) 0.0110(14) 0.6911(8) 0.020(3) Uani 1 1 d . . . . .
O18 O 0.2391(10) 0.2750(16) 0.7723(8) 0.020(3) Uani 1 1 d . . . . .
O19 O 0.0917(10) 0.7680(16) 0.5210(8) 0.021(3) Uani 1 1 d . . . . .
O20 O -0.0200(11) 0.9169(17) 0.3624(8) 0.029(3) Uani 1 1 d . . . . .
O21 O 0.1243(10) 1.1049(16) 0.4788(8) 0.022(3) Uani 1 1 d . . . . .
O22 O 0.1059(10) 0.0690(16) 0.6634(7) 0.020(3) Uani 1 1 d . . . . .
O23 O 0.0895(11) 0.0124(16) 0.8467(8) 0.026(3) Uani 1 1 d . . . . .
O24 O -0.0915(12) 0.0875(17) 0.7129(8) 0.032(4) Uani 1 1 d . . . . .
O25 O 0.0589(10) -0.2663(16) 1.0896(8) 0.022(3) Uani 1 1 d . . . . .
O26 O 0.0994(10) -0.6065(17) 1.0654(9) 0.027(3) Uani 1 1 d . . . . .
O27 O 0.0975(11) -0.3836(18) 0.9214(8) 0.032(3) Uani 1 1 d . . . . .
O1H O -0.0166(11) -0.2796(18) 0.7253(10) 0.035(4) Uani 1 1 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
Cs1 O9 3.152(13) 2_647 ?
Cs1 O14 3.153(14) 1_545 ?
Cs1 O17 3.233(11) . ?
Cs1 O14 3.367(13) 2_647 ?
Cs1 O9 3.451(14) 1_545 ?
Cs1 O18 3.464(12) . ?
Cs1 O6 3.494(13) . ?
Cs1 O7 3.606(16) 1_545 ?
Cs1 O13 3.618(10) 2_647 ?
Cs1 O13 3.748(12) . ?
Cs1 O5 3.763(16) 2_647 ?
Cs1 I6 4.0752(16) . NO
Cs2 O7 3.109(12) 1_545 ?
Cs2 O11 3.144(14) 2_646 ?
Cs2 O1 3.150(12) 2_646 ?
Cs2 O1 3.238(13) 1_545 ?
Cs2 O17 3.380(14) . ?
Cs2 O2 3.399(13) 1_545 ?
Cs2 O16 3.497(12) . ?
Cs2 O11 3.521(14) 1_545 ?
Cs2 O10 3.666(12) 1_545 ?
Cs2 O3 3.720(11) 2_646 ?
Cs2 O12 3.746(16) 2_646 ?
Cs2 I1 4.0886(18) 1_545 NO
Nb1 O10 1.908(11) . ?
Nb1 O3 1.936(12) . ?
Nb1 O8 1.936(12) . ?
Nb1 O16 1.966(11) . ?
Nb1 O13 1.972(12) . ?
Nb1 O6 2.025(11) . ?
I1 O2 1.794(12) . ?
I1 O1 1.805(10) . ?
I1 O3 1.908(12) . ?
I2 O5 1.796(12) . ?
I2 O4 1.796(12) . ?
I2 O6 1.851(12) . ?
I3 O9 1.782(12) . ?
I3 O7 1.788(12) . ?
I3 O8 1.878(11) . ?
I4 O11 1.770(12) . ?
I4 O12 1.778(12) . ?
I4 O10 1.909(11) . ?
I4 O19 2.441(11) . ?
I5 O15 1.783(11) . ?
I5 O14 1.788(11) . ?
I5 O13 1.886(12) . ?
I6 O17 1.779(11) . ?
I6 O18 1.832(12) . ?
I6 O16 1.874(12) . ?
I6 O22 2.477(13) . ?
I7 O19 1.813(12) . ?
I7 O21 1.814(12) . ?
I7 O20 1.820(12) . ?
I8 O23 1.795(11) . ?
I8 O22 1.801(12) . ?
I8 O24 1.885(14) . ?
I9 O27 1.797(13) . ?
I9 O26 1.798(12) . ?
I9 O25 1.822(12) . ?

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
O9 Cs1 O14 106.2(4) 2_647 1_545 ?
O9 Cs1 O17 116.9(3) 2_647 . ?
O14 Cs1 O17 97.3(3) 1_545 . ?
O9 Cs1 O14 81.9(3) 2_647 2_647 ?
O14 Cs1 O14 121.5(3) 1_545 2_647 ?
O17 Cs1 O14 131.2(3) . 2_647 ?
O9 Cs1 O9 128.5(2) 2_647 1_545 ?
O14 Cs1 O9 80.5(3) 1_545 1_545 ?
O17 Cs1 O9 112.5(3) . 1_545 ?
O14 Cs1 O9 54.3(3) 2_647 1_545 ?
O9 Cs1 O18 68.2(3) 2_647 . ?
O14 Cs1 O18 112.8(3) 1_545 . ?
O17 Cs1 O18 48.8(3) . . ?
O14 Cs1 O18 123.3(3) 2_647 . ?
O9 Cs1 O18 156.5(3) 1_545 . ?
O9 Cs1 O6 89.9(3) 2_647 . ?
O14 Cs1 O6 162.4(3) 1_545 . ?
O17 Cs1 O6 81.1(3) . . ?
O14 Cs1 O6 52.7(3) 2_647 . ?
O9 Cs1 O6 83.9(3) 1_545 . ?
O18 Cs1 O6 79.4(3) . . ?
O9 Cs1 O7 135.2(3) 2_647 1_545 ?
O14 Cs1 O7 113.6(3) 1_545 1_545 ?
O17 Cs1 O7 78.0(3) . 1_545 ?
O14 Cs1 O7 60.5(3) 2_647 1_545 ?
O9 Cs1 O7 45.3(3) 1_545 1_545 ?
O18 Cs1 O7 111.5(3) . 1_545 ?
O6 Cs1 O7 48.8(3) . 1_545 ?
O9 Cs1 O13 76.8(3) 2_647 2_647 ?
O14 Cs1 O13 79.5(3) 1_545 2_647 ?
O17 Cs1 O13 166.2(3) . 2_647 ?
O14 Cs1 O13 45.2(3) 2_647 2_647 ?
O9 Cs1 O13 53.9(3) 1_545 2_647 ?
O18 Cs1 O13 144.8(3) . 2_647 ?
O6 Cs1 O13 97.8(3) . 2_647 ?
O7 Cs1 O13 90.9(3) 1_545 2_647 ?
O9 Cs1 O13 54.5(3) 2_647 . ?
O14 Cs1 O13 155.0(3) 1_545 . ?
O17 Cs1 O13 81.1(3) . . ?
O14 Cs1 O13 75.1(3) 2_647 . ?
O9 Cs1 O13 123.4(3) 1_545 . ?
O18 Cs1 O13 48.3(3) . . ?
O6 Cs1 O13 42.4(3) . . ?
O7 Cs1 O13 90.6(3) 1_545 . ?
O13 Cs1 O13 107.5(3) 2_647 . ?
O9 Cs1 O5 51.1(3) 2_647 2_647 ?
O14 Cs1 O5 55.2(3) 1_545 2_647 ?
O17 Cs1 O5 116.6(3) . 2_647 ?
O14 Cs1 O5 110.0(3) 2_647 2_647 ?
O9 Cs1 O5 115.8(3) 1_545 2_647 ?
O18 Cs1 O5 87.4(3) . 2_647 ?
O6 Cs1 O5 140.9(3) . 2_647 ?
O7 Cs1 O5 161.1(3) 1_545 2_647 ?
O13 Cs1 O5 72.7(3) 2_647 2_647 ?
O13 Cs1 O5 103.1(3) . 2_647 ?
O9 Cs1 I6 93.6(2) 2_647 . ?
O14 Cs1 I6 114.1(2) 1_545 . ?
O17 Cs1 I6 24.9(2) . . ?
O14 Cs1 I6 123.2(2) 2_647 . ?
O9 Cs1 I6 131.0(2) 1_545 . ?
O18 Cs1 I6 26.6(2) . . ?
O6 Cs1 I6 70.84(18) . . ?
O7 Cs1 I6 88.30(19) 1_545 . ?
O13 Cs1 I6 165.38(19) 2_647 . ?
O13 Cs1 I6 57.88(15) . . ?
O5 Cs1 I6 109.98(18) 2_647 . ?
O7 Cs2 O11 110.0(3) 1_545 2_646 ?
O7 Cs2 O1 132.0(3) 1_545 2_646 ?
O11 Cs2 O1 82.5(3) 2_646 2_646 ?
O7 Cs2 O1 105.2(3) 1_545 1_545 ?
O11 Cs2 O1 102.3(3) 2_646 1_545 ?
O1 Cs2 O1 117.3(2) 2_646 1_545 ?
O7 Cs2 O17 83.3(3) 1_545 . ?
O11 Cs2 O17 129.0(3) 2_646 . ?
O1 Cs2 O17 56.4(3) 2_646 . ?
O1 Cs2 O17 121.9(3) 1_545 . ?
O7 Cs2 O2 56.7(3) 1_545 1_545 ?
O11 Cs2 O2 110.3(3) 2_646 1_545 ?
O1 Cs2 O2 162.1(3) 2_646 1_545 ?
O1 Cs2 O2 49.1(3) 1_545 1_545 ?
O17 Cs2 O2 117.4(3) . 1_545 ?
O7 Cs2 O16 81.4(3) 1_545 . ?
O11 Cs2 O16 87.0(3) 2_646 . ?
O1 Cs2 O16 52.4(3) 2_646 . ?
O1 Cs2 O16 165.6(3) 1_545 . ?
O17 Cs2 O16 45.2(3) . . ?
O2 Cs2 O16 137.8(3) 1_545 . ?
O7 Cs2 O11 123.2(3) 1_545 1_545 ?
O11 Cs2 O11 125.54(19) 2_646 1_545 ?
O1 Cs2 O11 54.4(3) 2_646 1_545 ?
O1 Cs2 O11 75.6(3) 1_545 1_545 ?
O17 Cs2 O11 54.2(3) . 1_545 ?
O2 Cs2 O11 107.8(3) 1_545 1_545 ?
O16 Cs2 O11 90.0(3) . 1_545 ?
O7 Cs2 O10 80.9(3) 1_545 1_545 ?
O11 Cs2 O10 168.9(3) 2_646 1_545 ?
O1 Cs2 O10 88.9(3) 2_646 1_545 ?
O1 Cs2 O10 75.4(3) 1_545 1_545 ?
O17 Cs2 O10 48.7(3) . 1_545 ?
O2 Cs2 O10 76.7(3) 1_545 1_545 ?
O16 Cs2 O10 93.3(3) . 1_545 ?
O11 Cs2 O10 43.4(3) 1_545 1_545 ?
O7 Cs2 O3 173.1(3) 1_545 2_646 ?
O11 Cs2 O3 76.6(3) 2_646 2_646 ?
O1 Cs2 O3 45.4(3) 2_646 2_646 ?
O1 Cs2 O3 74.6(3) 1_545 2_646 ?
O17 Cs2 O3 91.0(3) . 2_646 ?
O2 Cs2 O3 123.7(3) 1_545 2_646 ?
O16 Cs2 O3 97.3(3) . 2_646 ?
O11 Cs2 O3 49.9(3) 1_545 2_646 ?
O10 Cs2 O3 92.4(3) 1_545 2_646 ?
O7 Cs2 O12 114.4(4) 1_545 2_646 ?
O11 Cs2 O12 45.6(3) 2_646 2_646 ?
O1 Cs2 O12 107.0(3) 2_646 2_646 ?
O1 Cs2 O12 57.0(3) 1_545 2_646 ?
O17 Cs2 O12 162.2(3) . 2_646 ?
O2 Cs2 O12 76.3(3) 1_545 2_646 ?
O16 Cs2 O12 132.4(3) . 2_646 ?
O11 Cs2 O12 112.4(3) 1_545 2_646 ?
O10 Cs2 O12 132.1(3) 1_545 2_646 ?
O3 Cs2 O12 71.5(3) 2_646 2_646 ?
O7 Cs2 I1 80.2(2) 1_545 1_545 ?
O11 Cs2 I1 114.8(2) 2_646 1_545 ?
O1 Cs2 I1 137.8(2) 2_646 1_545 ?
O1 Cs2 I1 25.28(18) 1_545 1_545 ?
O17 Cs2 I1 115.95(19) . 1_545 ?
O2 Cs2 I1 25.67(19) 1_545 1_545 ?
O16 Cs2 I1 155.29(19) . 1_545 ?
O11 Cs2 I1 86.5(2) 1_545 1_545 ?
O10 Cs2 I1 67.6(2) 1_545 1_545 ?
O3 Cs2 I1 99.02(18) 2_646 1_545 ?
O12 Cs2 I1 70.89(19) 2_646 1_545 ?
O10 Nb1 O3 94.1(5) . . ?
O10 Nb1 O8 88.2(5) . . ?
O3 Nb1 O8 92.3(5) . . ?
O10 Nb1 O16 92.1(5) . . ?
O3 Nb1 O16 86.1(5) . . ?
O8 Nb1 O16 178.4(5) . . ?
O10 Nb1 O13 92.6(5) . . ?
O3 Nb1 O13 172.8(5) . . ?
O8 Nb1 O13 90.3(5) . . ?
O16 Nb1 O13 91.2(5) . . ?
O10 Nb1 O6 174.6(5) . . ?
O3 Nb1 O6 91.0(5) . . ?
O8 Nb1 O6 90.1(5) . . ?
O16 Nb1 O6 89.7(5) . . ?
O13 Nb1 O6 82.3(5) . . ?
O10 Nb1 Cs1 131.1(4) . . ?
O3 Nb1 Cs1 119.6(4) . . ?
O8 Nb1 Cs1 121.4(3) . . ?
O16 Nb1 Cs1 59.4(3) . . ?
O13 Nb1 Cs1 53.5(3) . . ?
O6 Nb1 Cs1 46.3(4) . . ?
O2 I1 O1 100.2(6) . . ?
O2 I1 O3 98.3(6) . . ?
O1 I1 O3 93.3(5) . . ?
O2 I1 Cs2 55.1(4) . 1_565 ?
O1 I1 Cs2 50.0(4) . 1_565 ?
O3 I1 Cs2 80.4(4) . 1_565 ?
O2 I1 Cs2 128.1(4) . 2_656 ?
O1 I1 Cs2 42.1(4) . 2_656 ?
O3 I1 Cs2 61.1(3) . 2_656 ?
Cs2 I1 Cs2 73.90(3) 1_565 2_656 ?
O5 I2 O4 101.0(7) . . ?
O5 I2 O6 96.4(6) . . ?
O4 I2 O6 97.3(6) . . ?
O9 I3 O7 99.3(7) . . ?
O9 I3 O8 93.8(6) . . ?
O7 I3 O8 94.2(6) . . ?
O9 I3 Cs1 52.9(4) . 1_565 ?
O7 I3 Cs1 58.0(5) . 1_565 ?
O8 I3 Cs1 67.4(4) . 1_565 ?
O9 I3 Cs2 126.3(4) . 1_565 ?
O7 I3 Cs2 39.9(4) . 1_565 ?
O8 I3 Cs2 65.8(4) . 1_565 ?
Cs1 I3 Cs2 73.55(3) 1_565 1_565 ?
O9 I3 Cs1 34.8(4) . 2_657 ?
O7 I3 Cs1 126.2(5) . 2_657 ?
O8 I3 Cs1 71.5(3) . 2_657 ?
Cs1 I3 Cs1 68.84(2) 1_565 2_657 ?
Cs2 I3 Cs1 131.12(4) 1_565 2_657 ?
O11 I4 O12 100.4(7) . . ?
O11 I4 O10 92.6(6) . . ?
O12 I4 O10 95.0(6) . . ?
O11 I4 O19 89.7(5) . . ?
O12 I4 O19 82.6(5) . . ?
O10 I4 O19 176.9(5) . . ?
O11 I4 Cs2 42.4(4) . 2_656 ?
O12 I4 Cs2 62.6(5) . 2_656 ?
O10 I4 Cs2 78.1(4) . 2_656 ?
O19 I4 Cs2 102.4(3) . 2_656 ?
O11 I4 Cs2 49.7(4) . 1_565 ?
O12 I4 Cs2 129.6(5) . 1_565 ?
O10 I4 Cs2 55.4(4) . 1_565 ?
O19 I4 Cs2 127.7(3) . 1_565 ?
Cs2 I4 Cs2 71.15(2) 2_656 1_565 ?
O15 I5 O14 101.2(6) . . ?
O15 I5 O13 99.2(5) . . ?
O14 I5 O13 94.3(6) . . ?
O15 I5 Cs1 134.2(5) . 2_657 ?
O14 I5 Cs1 49.3(4) . 2_657 ?
O13 I5 Cs1 57.9(3) . 2_657 ?
O15 I5 Cs1 67.5(5) . 1_565 ?
O14 I5 Cs1 39.3(4) . 1_565 ?
O13 I5 Cs1 80.5(4) . 1_565 ?
Cs1 I5 Cs1 69.73(3) 2_657 1_565 ?
O15 I5 Cs1 134.7(4) . . ?
O14 I5 Cs1 116.5(4) . . ?
O13 I5 Cs1 56.1(4) . . ?
Cs1 I5 Cs1 68.48(3) 2_657 . ?
Cs1 I5 Cs1 131.07(4) 1_565 . ?
O17 I6 O18 100.3(6) . . ?
O17 I6 O16 92.8(6) . . ?
O18 I6 O16 94.7(5) . . ?
O17 I6 O22 83.9(5) . . ?
O18 I6 O22 75.3(5) . . ?
O16 I6 O22 168.6(4) . . ?
O17 I6 Cs1 50.0(4) . . ?
O18 I6 Cs1 57.8(4) . . ?
O16 I6 Cs1 72.8(3) . . ?
O22 I6 Cs1 96.9(2) . . ?
O17 I6 Cs2 51.3(4) . . ?
O18 I6 Cs2 131.4(4) . . ?
O16 I6 Cs2 55.7(4) . . ?
O22 I6 Cs2 127.6(3) . . ?
Cs1 I6 Cs2 75.78(3) . . ?
O19 I7 O21 101.3(6) . . ?
O19 I7 O20 98.8(5) . . ?
O21 I7 O20 97.3(6) . . ?
O23 I8 O22 97.4(6) . . ?
O23 I8 O24 99.9(6) . . ?
O22 I8 O24 93.5(6) . . ?
O27 I9 O26 98.5(6) . . ?
O27 I9 O25 96.3(6) . . ?
O26 I9 O25 101.3(5) . . ?
I1 O1 Cs2 115.3(6) . 2_656 ?
I1 O1 Cs2 104.7(5) . 1_565 ?
Cs2 O1 Cs2 103.4(3) 2_656 1_565 ?
I1 O2 Cs2 99.2(5) . 1_565 ?
I1 O3 Nb1 145.3(6) . . ?
I1 O3 Cs2 92.2(4) . 2_656 ?
Nb1 O3 Cs2 114.7(4) . 2_656 ?
I2 O5 Cs1 103.3(6) . 2_657 ?
I2 O6 Nb1 138.3(7) . . ?
I2 O6 Cs1 112.9(5) . . ?
Nb1 O6 Cs1 108.9(4) . . ?
I3 O7 Cs2 118.5(5) . 1_565 ?
I3 O7 Cs1 97.2(6) . 1_565 ?
Cs2 O7 Cs1 98.0(4) 1_565 1_565 ?
I3 O8 Nb1 157.3(8) . . ?
I3 O9 Cs1 126.4(6) . 2_657 ?
I3 O9 Cs1 102.8(5) . 1_565 ?
Cs1 O9 Cs1 95.8(4) 2_657 1_565 ?
Nb1 O10 I4 148.5(7) . . ?
Nb1 O10 Cs2 109.3(5) . 1_565 ?
I4 O10 Cs2 99.2(4) . 1_565 ?
I4 O11 Cs2 115.3(6) . 2_656 ?
I4 O11 Cs2 107.7(5) . 1_565 ?
Cs2 O11 Cs2 97.4(4) 2_656 1_565 ?
I4 O12 Cs2 92.5(6) . 2_656 ?
I5 O13 Nb1 142.6(6) . . ?
I5 O13 Cs1 95.9(4) . 2_657 ?
Nb1 O13 Cs1 117.2(4) . 2_657 ?
I5 O13 Cs1 99.3(4) . . ?
Nb1 O13 Cs1 101.5(4) . . ?
Cs1 O13 Cs1 83.4(2) 2_657 . ?
I5 O14 Cs1 119.7(5) . 1_565 ?
I5 O14 Cs1 107.0(5) . 2_657 ?
Cs1 O14 Cs1 97.4(4) 1_565 2_657 ?
I6 O16 Nb1 146.9(7) . . ?
I6 O16 Cs2 98.0(4) . . ?
Nb1 O16 Cs2 114.4(5) . . ?
I6 O17 Cs1 105.1(5) . . ?
I6 O17 Cs2 104.4(5) . . ?
Cs1 O17 Cs2 100.3(3) . . ?
I6 O18 Cs1 95.7(5) . . ?
I7 O19 I4 132.9(6) . . ?
I8 O22 I6 105.9(5) . . ?

_refine_diff_density_max         2.683
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.316

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1890945'
loop_
_audit_author_name
_audit_author_address
'Fei-Fei Mao'
;Nanjing Agricultural University
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'I10 Nb2 O32 Sr2'
_chemical_formula_weight         2142.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6258(2)
_cell_length_b                   18.2110(5)
_cell_length_c                   10.6126(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.253(2)
_cell_angle_gamma                90
_cell_volume                     1472.67(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2777
_cell_measurement_theta_min      4.8190
_cell_measurement_theta_max      76.2060

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.831
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    94.295
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6645
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.857
_diffrn_reflns_theta_max         70.069
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2790
_reflns_number_gt                2302
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'DIAMOND 3.0'
_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)+(0.0567P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00057(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2790
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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_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
Sr1 Sr 0.24232(13) 0.23398(7) 0.25944(11) 0.0214(3) Uani 1 1 d . . . . .
Nb1 Nb 0.23522(12) 0.00361(6) 0.73567(10) 0.0196(2) Uani 1 1 d . . . . .
I1 I 0.07835(9) 0.13649(4) 0.95195(7) 0.0193(2) Uani 1 1 d . . . . .
I2 I 0.40457(9) -0.12688(4) 0.93635(7) 0.0195(2) Uani 1 1 d . . . . .
I3 I 0.27690(9) 0.18267(4) 0.59899(7) 0.0205(2) Uani 1 1 d . . . . .
I4 I 0.23445(9) -0.16293(4) 0.56032(8) 0.0217(2) Uani 1 1 d . . . . .
I5 I 0.72410(9) -0.00246(4) 0.75373(7) 0.0197(2) Uani 1 1 d . . . . .
O1 O 0.2279(12) 0.0654(6) 0.8993(10) 0.027(2) Uani 1 1 d . . . . .
O2 O 0.2457(12) 0.1991(5) 1.0144(9) 0.0247(19) Uani 1 1 d . . . . .
O3 O 0.0339(12) 0.1823(5) 0.8055(9) 0.0252(19) Uani 1 1 d . . . . .
O4 O 0.2055(10) -0.0845(5) 0.8541(8) 0.0200(17) Uani 1 1 d . . . . .
O5 O 0.4617(12) -0.1823(5) 0.8051(9) 0.0258(19) Uani 1 1 d . . . . .
O6 O 0.2857(12) -0.1973(5) 1.0178(9) 0.0260(19) Uani 1 1 d . . . . .
O7 O 0.3431(12) 0.0876(5) 0.6520(10) 0.027(2) Uani 1 1 d . . . . .
O8 O 0.4254(14) 0.2319(6) 0.6976(10) 0.034(2) Uani 1 1 d . . . . .
O9 O 0.3922(11) 0.1741(6) 0.4561(9) 0.027(2) Uani 1 1 d . . . . .
O10 O 0.2374(14) -0.1527(6) 0.3954(10) 0.031(2) Uani 1 1 d . . . . .
O11 O 0.0023(10) -0.1629(6) 0.5851(10) 0.028(2) Uani 1 1 d . . . . .
O12 O 0.2879(12) -0.0652(5) 0.5986(10) 0.027(2) Uani 1 1 d . . . . .
O13 O 0.4990(11) -0.0164(5) 0.8118(9) 0.0231(19) Uani 1 1 d . . . . .
O14 O 0.7914(12) 0.0573(6) 0.8797(10) 0.028(2) Uani 1 1 d . . . . .
O15 O 0.8054(12) -0.0896(6) 0.8089(10) 0.029(2) Uani 1 1 d . . . . .
O16 O 0.0146(12) 0.0161(6) 0.6952(11) 0.031(2) Uani 1 1 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
Sr1 O8 2.556(10) 4_565 ?
Sr1 O5 2.564(9) 3_656 ?
Sr1 O9 2.581(9) . ?
Sr1 O10 2.647(10) 2 ?
Sr1 O2 2.678(9) 1_554 ?
Sr1 O6 2.690(9) 2_556 ?
Sr1 O3 2.724(9) 4_665 ?
Sr1 O15 2.748(10) 3_656 ?
Sr1 O11 2.850(10) 3_556 ?
Sr1 I3 3.7220(14) . NO
Sr1 I1 3.8786(14) 1_554 NO
Sr1 I4 3.8883(14) 2 NO
Nb1 O16 1.735(9) . ?
Nb1 O7 1.966(9) . ?
Nb1 O12 1.973(9) . ?
Nb1 O4 2.056(9) . ?
Nb1 O1 2.071(10) . ?
Nb1 O13 2.169(9) . ?
I1 O3 1.785(9) . ?
I1 O2 1.817(9) . ?
I1 O1 1.827(9) . ?
I2 O5 1.787(10) . ?
I2 O6 1.810(9) . ?
I2 O4 1.886(8) . ?
I3 O8 1.758(10) . ?
I3 O9 1.790(10) . ?
I3 O7 1.883(9) . ?
I4 O10 1.762(11) . ?
I4 O11 1.800(8) . ?
I4 O12 1.867(9) . ?
I5 O14 1.783(10) . ?
I5 O15 1.793(10) . ?
I5 O13 1.864(8) . ?
I5 O16 2.349(10) 1_655 ?

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 Sr1 O5 148.7(3) 4_565 3_656 ?
O8 Sr1 O9 134.0(3) 4_565 . ?
O5 Sr1 O9 72.2(3) 3_656 . ?
O8 Sr1 O10 74.3(3) 4_565 2 ?
O5 Sr1 O10 92.7(3) 3_656 2 ?
O9 Sr1 O10 142.8(3) . 2 ?
O8 Sr1 O2 81.6(3) 4_565 1_554 ?
O5 Sr1 O2 67.1(3) 3_656 1_554 ?
O9 Sr1 O2 131.6(3) . 1_554 ?
O10 Sr1 O2 65.1(3) 2 1_554 ?
O8 Sr1 O6 90.3(3) 4_565 2_556 ?
O5 Sr1 O6 120.5(3) 3_656 2_556 ?
O9 Sr1 O6 62.2(3) . 2_556 ?
O10 Sr1 O6 101.0(3) 2 2_556 ?
O2 Sr1 O6 165.4(3) 1_554 2_556 ?
O8 Sr1 O3 131.9(3) 4_565 4_665 ?
O5 Sr1 O3 62.1(3) 3_656 4_665 ?
O9 Sr1 O3 76.0(3) . 4_665 ?
O10 Sr1 O3 66.9(3) 2 4_665 ?
O2 Sr1 O3 105.5(3) 1_554 4_665 ?
O6 Sr1 O3 71.0(3) 2_556 4_665 ?
O8 Sr1 O15 92.9(3) 4_565 3_656 ?
O5 Sr1 O15 71.8(3) 3_656 3_656 ?
O9 Sr1 O15 81.9(3) . 3_656 ?
O10 Sr1 O15 126.4(3) 2 3_656 ?
O2 Sr1 O15 61.5(3) 1_554 3_656 ?
O6 Sr1 O15 131.5(3) 2_556 3_656 ?
O3 Sr1 O15 133.0(3) 4_665 3_656 ?
O8 Sr1 O11 68.0(3) 4_565 3_556 ?
O5 Sr1 O11 126.2(3) 3_656 3_556 ?
O9 Sr1 O11 67.6(3) . 3_556 ?
O10 Sr1 O11 140.3(3) 2 3_556 ?
O2 Sr1 O11 119.1(3) 1_554 3_556 ?
O6 Sr1 O11 68.0(3) 2_556 3_556 ?
O3 Sr1 O11 134.3(3) 4_665 3_556 ?
O15 Sr1 O11 68.6(3) 3_656 3_556 ?
O8 Sr1 I3 109.9(3) 4_565 . ?
O5 Sr1 I3 97.9(2) 3_656 . ?
O9 Sr1 I3 25.7(2) . . ?
O10 Sr1 I3 142.5(2) 2 . ?
O2 Sr1 I3 151.4(2) 1_554 . ?
O6 Sr1 I3 43.2(2) 2_556 . ?
O3 Sr1 I3 86.6(2) 4_665 . ?
O15 Sr1 I3 91.1(2) 3_656 . ?
O11 Sr1 I3 49.3(2) 3_556 . ?
O8 Sr1 I1 68.0(3) 4_565 1_554 ?
O5 Sr1 I1 82.2(2) 3_656 1_554 ?
O9 Sr1 I1 127.2(2) . 1_554 ?
O10 Sr1 I1 81.9(2) 2 1_554 ?
O2 Sr1 I1 24.4(2) 1_554 1_554 ?
O6 Sr1 I1 156.6(2) 2_556 1_554 ?
O3 Sr1 I1 129.9(2) 4_665 1_554 ?
O15 Sr1 I1 46.0(2) 3_656 1_554 ?
O11 Sr1 I1 94.7(2) 3_556 1_554 ?
I3 Sr1 I1 135.06(4) . 1_554 ?
O8 Sr1 I4 74.6(2) 4_565 2 ?
O5 Sr1 I4 82.7(2) 3_656 2 ?
O9 Sr1 I4 151.1(2) . 2 ?
O10 Sr1 I4 22.5(2) 2 2 ?
O2 Sr1 I4 42.6(2) 1_554 2 ?
O6 Sr1 I4 123.4(2) 2_556 2 ?
O3 Sr1 I4 79.7(2) 4_665 2 ?
O15 Sr1 I4 104.0(2) 3_656 2 ?
O11 Sr1 I4 141.07(19) 3_556 2 ?
I3 Sr1 I4 164.21(4) . 2 ?
I1 Sr1 I4 60.72(2) 1_554 2 ?
O16 Nb1 O7 101.8(5) . . ?
O16 Nb1 O12 97.2(5) . . ?
O7 Nb1 O12 93.5(4) . . ?
O16 Nb1 O4 97.2(4) . . ?
O7 Nb1 O4 160.3(4) . . ?
O12 Nb1 O4 89.2(4) . . ?
O16 Nb1 O1 94.5(4) . . ?
O7 Nb1 O1 88.9(4) . . ?
O12 Nb1 O1 167.4(4) . . ?
O4 Nb1 O1 84.5(4) . . ?
O16 Nb1 O13 172.1(5) . . ?
O7 Nb1 O13 84.3(4) . . ?
O12 Nb1 O13 87.4(4) . . ?
O4 Nb1 O13 76.3(3) . . ?
O1 Nb1 O13 80.5(4) . . ?
O3 I1 O2 97.5(4) . . ?
O3 I1 O1 99.5(5) . . ?
O2 I1 O1 96.8(4) . . ?
O3 I1 Sr1 124.2(3) . 1_556 ?
O2 I1 Sr1 37.6(3) . 1_556 ?
O1 I1 Sr1 113.4(3) . 1_556 ?
O5 I2 O6 96.5(5) . . ?
O5 I2 O4 95.0(4) . . ?
O6 I2 O4 95.9(4) . . ?
O5 I2 Sr1 29.0(3) . 3_656 ?
O6 I2 Sr1 105.3(3) . 3_656 ?
O4 I2 Sr1 120.5(3) . 3_656 ?
O8 I3 O9 102.9(5) . . ?
O8 I3 O7 97.6(5) . . ?
O9 I3 O7 92.2(4) . . ?
O8 I3 Sr1 117.9(4) . . ?
O9 I3 Sr1 38.7(3) . . ?
O7 I3 Sr1 121.9(3) . . ?
O10 I4 O11 101.3(5) . . ?
O10 I4 O12 95.9(5) . . ?
O11 I4 O12 100.1(4) . . ?
O10 I4 Sr1 35.0(3) . 2_545 ?
O11 I4 Sr1 101.9(3) . 2_545 ?
O12 I4 Sr1 129.3(3) . 2_545 ?
O14 I5 O15 102.1(5) . . ?
O14 I5 O13 94.4(4) . . ?
O15 I5 O13 94.7(4) . . ?
O14 I5 O16 82.2(4) . 1_655 ?
O15 I5 O16 84.0(4) . 1_655 ?
O13 I5 O16 176.0(4) . 1_655 ?
I1 O1 Nb1 132.8(5) . . ?
I1 O2 Sr1 118.0(4) . 1_556 ?
I1 O3 Sr1 122.9(5) . 4_566 ?
I2 O4 Nb1 119.8(4) . . ?
I2 O5 Sr1 131.3(4) . 3_656 ?
I2 O6 Sr1 143.9(5) . 2_546 ?
I3 O7 Nb1 137.6(5) . . ?
I3 O8 Sr1 149.0(6) . 4_666 ?
I3 O9 Sr1 115.6(4) . . ?
I4 O10 Sr1 122.5(5) . 2_545 ?
I4 O11 Sr1 139.0(5) . 3_556 ?
I4 O12 Nb1 135.8(5) . . ?
I5 O13 Nb1 135.0(5) . . ?
I5 O15 Sr1 136.0(5) . 3_656 ?
Nb1 O16 I5 146.2(6) . 1_455 ?

_refine_diff_density_max         1.859
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.372

