# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_CaHI3O9
_database_code_depnum_ccdc_archive 'CCDC 1917737'
loop_
_audit_author_name
_audit_author_address
'Tongqing Sun'
;Nankai University
China
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ca H I3 O9'
_chemical_formula_sum            'Ca H I3 O9'
_chemical_formula_weight         565.79
_chemical_melting_point          ?
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'
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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.9647(14)
_cell_length_b                   15.719(3)
_cell_length_c                   7.2042(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.76(3)
_cell_angle_gamma                90
_cell_volume                     787.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3126
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9975
_cell_measurement_theta_min      2.5915
_shelx_estimated_absorpt_T_max   0.338
_shelx_estimated_absorpt_T_min   0.238
_exptl_absorpt_coefficient_mu    12.578
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7098
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.928
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2190
_reflns_number_total             2240
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.202
_refine_diff_density_min         -2.524
_refine_diff_density_rms         0.452
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+7.5270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2.a Riding coordinates:
 O6(H6)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.85860(5) 0.22751(2) 0.97855(5) 0.00859(10) Uani 1 1 d . . . . .
I2 I 0.39268(5) 0.31679(2) 0.87569(5) 0.00933(10) Uani 1 1 d . . . . .
I3 I 0.26999(5) 0.47287(2) 1.36963(5) 0.00963(10) Uani 1 1 d . . . . .
Ca1 Ca 0.22814(19) 0.54636(8) 0.86712(18) 0.0125(2) Uani 1 1 d . . . . .
O1 O 0.8756(8) 0.1802(3) 0.7468(6) 0.0154(9) Uani 1 1 d . . . . .
O2 O 0.8518(7) 0.3366(3) 0.8878(6) 0.0136(9) Uani 1 1 d . . . . .
O3 O 0.5979(7) 0.2168(3) 0.9969(7) 0.0161(9) Uani 1 1 d . . . . .
O4 O 0.4679(7) 0.3844(3) 1.0655(7) 0.0190(10) Uani 1 1 d . . . . .
O5 O 0.2277(7) 0.2464(3) 0.9848(8) 0.0187(10) Uani 1 1 d . . . . .
O6 O 0.1876(7) 0.3936(3) 0.7874(7) 0.0135(9) Uani 1 1 d . . . . .
H6 H 0.088510 0.374038 0.837204 0.016 Uiso 1 1 d R . . . .
O7 O 0.1173(7) 0.4855(3) 1.1602(6) 0.0133(9) Uani 1 1 d . . . . .
O8 O 0.1742(7) 0.5532(3) 1.5184(6) 0.0150(9) Uani 1 1 d . . . . .
O9 O 0.4854(7) 0.5262(3) 1.2996(7) 0.0162(9) 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
I1 Ca1 3.7817(15) 3_667 ?
I1 O1 1.837(5) . ?
I1 O1 2.415(5) 4_566 ?
I1 O2 1.835(5) . ?
I1 O3 1.835(5) . ?
I2 Ca1 3.7859(15) . ?
I2 O3 2.271(5) . ?
I2 O4 1.790(5) . ?
I2 O5 1.803(5) . ?
I2 O6 1.953(5) . ?
I3 Ca1 3.7901(15) 1_556 ?
I3 Ca1 3.7979(15) . ?
I3 O7 1.814(4) . ?
I3 O8 1.805(5) . ?
I3 O9 1.811(5) . ?
Ca1 O1 2.359(5) 2_656 ?
Ca1 O2 2.628(5) 3_667 ?
Ca1 O4 2.409(5) 3_667 ?
Ca1 O6 2.483(5) . ?
Ca1 O7 2.475(5) . ?
Ca1 O7 2.456(5) 3_567 ?
Ca1 O8 2.524(5) 1_554 ?
Ca1 O9 2.637(5) 3_667 ?
O6 H6 0.8502 . ?

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
O1 I1 Ca1 131.77(15) . 3_667 ?
O1 I1 Ca1 37.10(11) 4_566 3_667 ?
O1 I1 O1 165.45(18) . 4_566 ?
O2 I1 Ca1 39.16(14) . 3_667 ?
O2 I1 O1 93.2(2) . . ?
O2 I1 O1 73.92(18) . 4_566 ?
O3 I1 Ca1 83.82(16) . 3_667 ?
O3 I1 O1 97.8(2) . . ?
O3 I1 O1 90.5(2) . 4_566 ?
O3 I1 O2 95.9(2) . . ?
O3 I2 Ca1 148.27(14) . . ?
O4 I2 Ca1 61.56(18) . . ?
O4 I2 O3 87.8(2) . . ?
O4 I2 O5 101.6(3) . . ?
O4 I2 O6 93.7(2) . . ?
O5 I2 Ca1 113.17(17) . . ?
O5 I2 O3 79.1(2) . . ?
O5 I2 O6 92.8(2) . . ?
O6 I2 Ca1 35.86(14) . . ?
O6 I2 O3 171.90(19) . . ?
Ca1 I3 Ca1 143.40(4) 1_556 . ?
O7 I3 Ca1 32.77(15) . . ?
O7 I3 Ca1 133.20(15) . 1_556 ?
O8 I3 Ca1 109.86(16) . . ?
O8 I3 Ca1 34.68(16) . 1_556 ?
O8 I3 O7 101.5(2) . . ?
O8 I3 O9 100.2(2) . . ?
O9 I3 Ca1 67.69(17) . . ?
O9 I3 Ca1 102.99(16) . 1_556 ?
O9 I3 O7 100.3(2) . . ?
I1 Ca1 I2 160.68(4) 3_667 . ?
I1 Ca1 I3 125.81(4) 3_667 1_554 ?
I1 Ca1 I3 90.67(3) 3_667 . ?
I2 Ca1 I3 71.65(3) . . ?
I2 Ca1 I3 71.81(3) . 1_554 ?
I3 Ca1 I3 143.40(4) 1_554 . ?
O1 Ca1 I1 38.14(12) 2_656 3_667 ?
O1 Ca1 I2 160.59(12) 2_656 . ?
O1 Ca1 I3 127.68(12) 2_656 . ?
O1 Ca1 I3 88.79(12) 2_656 1_554 ?
O1 Ca1 O2 62.50(16) 2_656 3_667 ?
O1 Ca1 O4 85.3(2) 2_656 3_667 ?
O1 Ca1 O6 138.84(18) 2_656 . ?
O1 Ca1 O7 82.60(18) 2_656 3_567 ?
O1 Ca1 O7 122.61(17) 2_656 . ?
O1 Ca1 O8 65.62(16) 2_656 1_554 ?
O1 Ca1 O9 116.94(17) 2_656 3_667 ?
O2 Ca1 I1 26.17(10) 3_667 3_667 ?
O2 Ca1 I2 136.89(11) 3_667 . ?
O2 Ca1 I3 65.26(10) 3_667 . ?
O2 Ca1 I3 151.29(11) 3_667 1_554 ?
O2 Ca1 O9 142.96(16) 3_667 3_667 ?
O4 Ca1 I1 70.57(13) 3_667 3_667 ?
O4 Ca1 I2 99.50(14) 3_667 . ?
O4 Ca1 I3 85.35(13) 3_667 . ?
O4 Ca1 I3 102.80(12) 3_667 1_554 ?
O4 Ca1 O2 76.17(16) 3_667 3_667 ?
O4 Ca1 O6 124.95(17) 3_667 . ?
O4 Ca1 O7 162.97(17) 3_667 3_567 ?
O4 Ca1 O7 108.06(17) 3_667 . ?
O4 Ca1 O8 105.57(17) 3_667 1_554 ?
O4 Ca1 O9 67.07(16) 3_667 3_667 ?
O6 Ca1 I1 163.62(12) . 3_667 ?
O6 Ca1 I2 27.44(11) . . ?
O6 Ca1 I3 85.91(12) . . ?
O6 Ca1 I3 59.97(12) . 1_554 ?
O6 Ca1 O2 143.82(16) . 3_667 ?
O6 Ca1 O8 78.54(16) . 1_554 ?
O6 Ca1 O9 63.66(15) . 3_667 ?
O7 Ca1 I1 92.98(12) . 3_667 ?
O7 Ca1 I1 92.59(12) 3_567 3_667 ?
O7 Ca1 I2 73.97(12) . . ?
O7 Ca1 I2 95.84(12) 3_567 . ?
O7 Ca1 I3 136.88(12) . 1_554 ?
O7 Ca1 I3 88.96(12) 3_567 1_554 ?
O7 Ca1 I3 23.37(11) . . ?
O7 Ca1 I3 92.54(11) 3_567 . ?
O7 Ca1 O2 67.22(15) . 3_667 ?
O7 Ca1 O2 87.58(16) 3_567 3_667 ?
O7 Ca1 O6 71.60(16) 3_567 . ?
O7 Ca1 O6 77.66(16) . . ?
O7 Ca1 O7 69.21(17) 3_567 . ?
O7 Ca1 O8 145.87(17) . 1_554 ?
O7 Ca1 O8 80.26(16) 3_567 1_554 ?
O7 Ca1 O9 129.43(16) 3_567 3_667 ?
O7 Ca1 O9 119.67(16) . 3_667 ?
O8 Ca1 I1 103.55(12) 1_554 3_667 ?
O8 Ca1 I2 95.01(12) 1_554 . ?
O8 Ca1 I3 24.01(11) 1_554 1_554 ?
O8 Ca1 I3 164.25(12) 1_554 . ?
O8 Ca1 O2 127.77(16) 1_554 3_667 ?
O8 Ca1 O9 69.19(16) 1_554 3_667 ?
O9 Ca1 I1 132.50(11) 3_667 3_667 ?
O9 Ca1 I2 50.22(11) 3_667 . ?
O9 Ca1 I3 106.11(12) 3_667 . ?
O9 Ca1 I3 48.95(11) 3_667 1_554 ?
I1 O1 I1 118.8(2) . 4_565 ?
I1 O1 Ca1 130.2(2) . 2_646 ?
Ca1 O1 I1 104.77(18) 2_646 4_565 ?
I1 O2 Ca1 114.7(2) . 3_667 ?
I1 O3 I2 121.0(2) . . ?
I2 O4 Ca1 130.1(3) . 3_667 ?
I2 O6 Ca1 116.7(2) . . ?
I2 O6 H6 103.6 . . ?
Ca1 O6 H6 109.7 . . ?
I3 O7 Ca1 123.9(2) . . ?
I3 O7 Ca1 125.2(2) . 3_567 ?
Ca1 O7 Ca1 110.79(17) 3_567 . ?
I3 O8 Ca1 121.3(2) . 1_556 ?
I3 O9 Ca1 125.6(2) . 3_667 ?

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
Ca1 I1 O1 I1 3.8(4) 3_667 . . 4_565 ?
Ca1 I1 O1 Ca1 -143.9(2) 3_667 . . 2_646 ?
Ca1 I1 O3 I2 46.3(2) 3_667 . . . ?
Ca1 I2 O4 Ca1 -102.2(4) . . . 3_667 ?
Ca1 I3 O7 Ca1 125.2(2) 1_556 . . . ?
Ca1 I3 O7 Ca1 -175.9(5) . . . 3_567 ?
Ca1 I3 O7 Ca1 -50.7(4) 1_556 . . 3_567 ?
Ca1 I3 O8 Ca1 -167.98(18) . . . 1_556 ?
Ca1 I3 O9 Ca1 -85.7(3) . . . 3_667 ?
Ca1 I3 O9 Ca1 131.6(2) 1_556 . . 3_667 ?
O1 I1 O1 I1 -31.6(13) 4_566 . . 4_565 ?
O1 I1 O1 Ca1 -179.2(8) 4_566 . . 2_646 ?
O1 I1 O2 Ca1 -16.1(2) 4_566 . . 3_667 ?
O1 I1 O2 Ca1 170.8(2) . . . 3_667 ?
O1 I1 O3 I2 -85.1(3) . . . . ?
O1 I1 O3 I2 82.9(3) 4_566 . . . ?
O2 I1 O1 I1 -4.0(3) . . . 4_565 ?
O2 I1 O1 Ca1 -151.6(3) . . . 2_646 ?
O2 I1 O3 I2 9.0(3) . . . . ?
O3 I1 O1 I1 92.4(3) . . . 4_565 ?
O3 I1 O1 Ca1 -55.2(4) . . . 2_646 ?
O3 I1 O2 Ca1 72.6(3) . . . 3_667 ?
O3 I2 O4 Ca1 69.3(3) . . . 3_667 ?
O5 I2 O4 Ca1 147.6(3) . . . 3_667 ?
O6 I2 O4 Ca1 -118.7(4) . . . 3_667 ?
O7 I3 O8 Ca1 159.0(3) . . . 1_556 ?
O7 I3 O9 Ca1 -89.3(3) . . . 3_667 ?
O8 I3 O7 Ca1 -66.9(3) . . . 3_567 ?
O8 I3 O7 Ca1 108.9(3) . . . . ?
O8 I3 O9 Ca1 166.9(3) . . . 3_667 ?
O9 I3 O7 Ca1 -169.6(3) . . . 3_567 ?
O9 I3 O7 Ca1 6.3(3) . . . . ?
O9 I3 O8 Ca1 -98.2(3) . . . 1_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_SrHI3O9
_database_code_depnum_ccdc_archive 'CCDC 1917794'
loop_
_audit_author_name
_audit_author_address
'Tongqing Sun'
;Nankai University
China
;
_audit_update_record             
;
2019-07-21 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H I3 O9 Sr'
_chemical_formula_sum            'H I3 O9 Sr'
_chemical_formula_weight         613.33
_chemical_melting_point          ?
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'
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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.0697(14)
_cell_length_b                   15.986(3)
_cell_length_c                   7.3802(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.13(3)
_cell_angle_gamma                90
_cell_volume                     832.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3447
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0162
_cell_measurement_theta_min      2.5482
_shelx_estimated_absorpt_T_max   0.372
_shelx_estimated_absorpt_T_min   0.333
_exptl_absorpt_coefficient_mu    17.618
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7655
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.076
_diffrn_reflns_theta_min         2.886
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2240
_reflns_number_total             2373
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.737
_refine_diff_density_min         -2.642
_refine_diff_density_rms         0.515
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+11.9292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1024
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2.a Riding coordinates:
 O6(H6)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.84717(7) 0.22889(3) 0.96634(7) 0.00954(13) Uani 1 1 d . . . . .
I2 I 0.37897(7) 0.31309(3) 0.86172(7) 0.01109(13) Uani 1 1 d . . . . .
I3 I 0.26450(7) 0.47368(3) 1.37467(7) 0.01133(13) Uani 1 1 d . . . . .
Sr1 Sr 0.24288(10) 0.54359(5) 0.87786(11) 0.01146(17) Uani 1 1 d . . . . .
O1 O 0.8632(10) 0.1830(4) 0.7421(8) 0.0184(13) Uani 1 1 d . . . . .
O2 O 0.8475(8) 0.3364(3) 0.8815(8) 0.0131(11) Uani 1 1 d . . . . .
O3 O 0.5917(8) 0.2193(4) 0.9862(9) 0.0186(13) Uani 1 1 d . . . . .
O4 O 0.4441(9) 0.3834(4) 1.0446(9) 0.0216(14) Uani 1 1 d . . . . .
O5 O 0.2216(8) 0.2425(4) 0.9659(10) 0.0215(14) Uani 1 1 d . . . . .
O6 O 0.1790(8) 0.3865(4) 0.7662(9) 0.0157(12) Uani 1 1 d . . . . .
H6 H 0.065112 0.393719 0.794268 0.019 Uiso 1 1 d R . . . .
O7 O 0.1112(8) 0.4852(4) 1.1725(8) 0.0141(11) Uani 1 1 d . . . . .
O8 O 0.1760(8) 0.5537(4) 1.5191(8) 0.0147(12) Uani 1 1 d . . . . .
O9 O 0.4764(8) 0.5236(4) 1.2986(9) 0.0192(13) 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
I1 Sr1 3.8778(12) 3_667 ?
I1 Sr1 3.9315(11) 2_646 ?
I1 O1 2.472(6) 4_566 ?
I1 O1 1.820(6) . ?
I1 O2 1.829(5) . ?
I1 O3 1.827(6) . ?
I2 Sr1 3.9407(12) 3_667 ?
I2 Sr1 3.8117(12) . ?
I2 O3 2.280(6) . ?
I2 O4 1.797(6) . ?
I2 O5 1.788(6) . ?
I2 O6 1.940(6) . ?
I3 Sr1 3.8891(12) 1_556 ?
I3 Sr1 3.9606(14) 3_567 ?
I3 Sr1 3.8282(12) . ?
I3 O7 1.805(6) . ?
I3 O8 1.799(6) . ?
I3 O9 1.813(6) . ?
Sr1 O1 2.498(6) 2_656 ?
Sr1 O2 2.715(6) 3_667 ?
Sr1 O4 2.540(6) 3_667 ?
Sr1 O4 3.147(7) . ?
Sr1 O6 2.674(6) . ?
Sr1 H6 2.7596 . ?
Sr1 O7 2.553(6) 3_567 ?
Sr1 O7 2.586(6) . ?
Sr1 O8 2.669(6) 1_554 ?
Sr1 O9 2.659(6) 3_667 ?
O6 H6 0.8504 . ?

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
Sr1 I1 Sr1 151.04(3) 3_667 2_646 ?
O1 I1 Sr1 28.9(2) . 2_646 ?
O1 I1 Sr1 131.9(2) . 3_667 ?
O1 I1 Sr1 38.96(15) 4_566 3_667 ?
O1 I1 Sr1 163.66(15) 4_566 2_646 ?
O1 I1 O1 167.4(2) . 4_566 ?
O1 I1 O2 93.8(3) . . ?
O1 I1 O3 98.6(3) . . ?
O2 I1 Sr1 39.06(19) . 3_667 ?
O2 I1 Sr1 119.33(19) . 2_646 ?
O2 I1 O1 75.3(2) . 4_566 ?
O3 I1 Sr1 82.1(2) . 2_646 ?
O3 I1 Sr1 82.8(2) . 3_667 ?
O3 I1 O1 89.0(3) . 4_566 ?
O3 I1 O2 97.2(3) . . ?
Sr1 I2 Sr1 65.69(2) . 3_667 ?
O3 I2 Sr1 76.75(17) . 3_667 ?
O3 I2 Sr1 141.70(17) . . ?
O4 I2 Sr1 29.6(2) . 3_667 ?
O4 I2 Sr1 55.0(2) . . ?
O4 I2 O3 88.4(3) . . ?
O4 I2 O6 92.7(3) . . ?
O5 I2 Sr1 125.4(2) . 3_667 ?
O5 I2 Sr1 115.7(2) . . ?
O5 I2 O3 79.9(3) . . ?
O5 I2 O4 102.2(3) . . ?
O5 I2 O6 94.6(3) . . ?
O6 I2 Sr1 106.69(18) . 3_667 ?
O6 I2 Sr1 41.12(18) . . ?
O6 I2 O3 174.4(2) . . ?
Sr1 I3 Sr1 65.28(3) . 3_567 ?
Sr1 I3 Sr1 112.80(3) 1_556 3_567 ?
Sr1 I3 Sr1 146.00(3) . 1_556 ?
O7 I3 Sr1 29.6(2) . 3_567 ?
O7 I3 Sr1 135.0(2) . 1_556 ?
O7 I3 Sr1 35.7(2) . . ?
O7 I3 O9 99.7(3) . . ?
O8 I3 Sr1 36.6(2) . 1_556 ?
O8 I3 Sr1 89.59(19) . 3_567 ?
O8 I3 Sr1 111.3(2) . . ?
O8 I3 O7 101.8(3) . . ?
O8 I3 O9 101.0(3) . . ?
O9 I3 Sr1 104.2(2) . 1_556 ?
O9 I3 Sr1 64.2(2) . . ?
O9 I3 Sr1 128.8(2) . 3_567 ?
I1 Sr1 H6 143.2 3_667 . ?
I2 Sr1 I1 164.11(3) . 3_667 ?
I2 Sr1 I3 75.57(2) . . ?
I2 Sr1 H6 42.8 . . ?
I3 Sr1 I1 89.34(2) . 3_667 ?
I3 Sr1 H6 87.4 . . ?
O1 Sr1 I1 38.49(14) 2_656 3_667 ?
O1 Sr1 I2 157.33(14) 2_656 . ?
O1 Sr1 I3 126.53(14) 2_656 . ?
O1 Sr1 O2 61.59(19) 2_656 3_667 ?
O1 Sr1 O4 170.1(2) 2_656 . ?
O1 Sr1 O4 84.9(2) 2_656 3_667 ?
O1 Sr1 O6 133.3(2) 2_656 . ?
O1 Sr1 H6 124.8 2_656 . ?
O1 Sr1 O7 120.3(2) 2_656 . ?
O1 Sr1 O7 80.6(2) 2_656 3_567 ?
O1 Sr1 O8 63.96(19) 2_656 1_554 ?
O1 Sr1 O9 113.9(2) 2_656 3_667 ?
O2 Sr1 I1 25.12(12) 3_667 3_667 ?
O2 Sr1 I2 140.59(12) 3_667 . ?
O2 Sr1 I3 65.06(12) 3_667 . ?
O2 Sr1 O4 115.91(17) 3_667 . ?
O2 Sr1 H6 129.7 3_667 . ?
O4 Sr1 I1 136.49(12) . 3_667 ?
O4 Sr1 I1 69.96(15) 3_667 3_667 ?
O4 Sr1 I2 103.47(15) 3_667 . ?
O4 Sr1 I2 27.89(12) . . ?
O4 Sr1 I3 52.73(12) . . ?
O4 Sr1 I3 85.96(17) 3_667 . ?
O4 Sr1 O2 76.18(19) 3_667 3_667 ?
O4 Sr1 O4 85.2(2) 3_667 . ?
O4 Sr1 O6 129.16(19) 3_667 . ?
O4 Sr1 H6 64.6 . . ?
O4 Sr1 H6 146.1 3_667 . ?
O4 Sr1 O7 162.1(2) 3_667 3_567 ?
O4 Sr1 O7 109.0(2) 3_667 . ?
O4 Sr1 O8 107.5(2) 3_667 1_554 ?
O4 Sr1 O9 68.4(2) 3_667 3_667 ?
O6 Sr1 I1 160.86(12) . 3_667 ?
O6 Sr1 I2 28.49(12) . . ?
O6 Sr1 I3 91.04(14) . . ?
O6 Sr1 O2 145.47(19) . 3_667 ?
O6 Sr1 O4 54.64(17) . . ?
O6 Sr1 H6 17.9 . . ?
O7 Sr1 I1 92.10(14) 3_567 3_667 ?
O7 Sr1 I1 90.96(14) . 3_667 ?
O7 Sr1 I2 93.92(14) 3_567 . ?
O7 Sr1 I2 77.31(14) . . ?
O7 Sr1 I3 24.02(13) . . ?
O7 Sr1 I3 94.26(14) 3_567 . ?
O7 Sr1 O2 66.21(18) . 3_667 ?
O7 Sr1 O2 87.63(19) 3_567 3_667 ?
O7 Sr1 O4 63.46(18) . . ?
O7 Sr1 O4 109.21(18) 3_567 . ?
O7 Sr1 O6 68.78(18) 3_567 . ?
O7 Sr1 O6 81.81(19) . . ?
O7 Sr1 H6 51.7 3_567 . ?
O7 Sr1 H6 72.2 . . ?
O7 Sr1 O7 70.3(2) 3_567 . ?
O7 Sr1 O8 143.47(19) . 1_554 ?
O7 Sr1 O8 75.36(19) 3_567 1_554 ?
O7 Sr1 O9 125.3(2) . 3_667 ?
O7 Sr1 O9 127.5(2) 3_567 3_667 ?
O8 Sr1 I1 102.38(13) 1_554 3_667 ?
O8 Sr1 I2 93.38(13) 1_554 . ?
O8 Sr1 I3 164.46(13) 1_554 . ?
O8 Sr1 O2 124.81(18) 1_554 3_667 ?
O8 Sr1 O4 119.28(18) 1_554 . ?
O8 Sr1 O6 74.54(19) 1_554 . ?
O8 Sr1 H6 77.1 1_554 . ?
O9 Sr1 I1 131.54(14) 3_667 3_667 ?
O9 Sr1 I2 52.98(15) 3_667 . ?
O9 Sr1 I3 111.06(16) 3_667 . ?
O9 Sr1 O2 144.55(19) 3_667 3_667 ?
O9 Sr1 O4 61.9(2) 3_667 . ?
O9 Sr1 O6 65.65(19) 3_667 . ?
O9 Sr1 H6 83.3 3_667 . ?
O9 Sr1 O8 68.6(2) 3_667 1_554 ?
I1 O1 I1 121.1(3) . 4_565 ?
I1 O1 Sr1 102.5(2) 4_565 2_646 ?
I1 O1 Sr1 130.5(3) . 2_646 ?
I1 O2 Sr1 115.8(3) . 3_667 ?
I1 O3 I2 123.1(3) . . ?
I2 O4 Sr1 129.9(3) . 3_667 ?
I2 O4 Sr1 97.1(3) . . ?
Sr1 O4 Sr1 94.8(2) 3_667 . ?
I2 O6 Sr1 110.4(3) . . ?
I2 O6 H6 132.5 . . ?
Sr1 O6 H6 86.7 . . ?
I3 O7 Sr1 120.3(3) . . ?
I3 O7 Sr1 129.9(3) . 3_567 ?
Sr1 O7 Sr1 109.7(2) 3_567 . ?
I3 O8 Sr1 119.7(3) . 1_556 ?
I3 O9 Sr1 128.7(3) . 3_667 ?

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
Sr1 I1 O1 I1 4.2(5) 3_667 . . 4_565 ?
Sr1 I1 O1 I1 148.1(7) 2_646 . . 4_565 ?
Sr1 I1 O1 Sr1 -143.9(3) 3_667 . . 2_646 ?
Sr1 I1 O2 Sr1 154.18(14) 2_646 . . 3_667 ?
Sr1 I1 O3 I2 49.1(3) 3_667 . . . ?
Sr1 I1 O3 I2 -106.1(4) 2_646 . . . ?
Sr1 I2 O4 Sr1 -102.4(5) . . . 3_667 ?
Sr1 I2 O4 Sr1 102.4(5) 3_667 . . . ?
Sr1 I3 O7 Sr1 -177.7(6) . . . 3_567 ?
Sr1 I3 O7 Sr1 177.7(6) 3_567 . . . ?
Sr1 I3 O7 Sr1 128.2(2) 1_556 . . . ?
Sr1 I3 O7 Sr1 -49.5(5) 1_556 . . 3_567 ?
Sr1 I3 O8 Sr1 -165.54(19) . . . 1_556 ?
Sr1 I3 O8 Sr1 131.3(3) 3_567 . . 1_556 ?
Sr1 I3 O9 Sr1 -82.8(4) . . . 3_667 ?
Sr1 I3 O9 Sr1 -92.9(4) 3_567 . . 3_667 ?
Sr1 I3 O9 Sr1 131.3(3) 1_556 . . 3_667 ?
O1 I1 O1 I1 -34.6(18) 4_566 . . 4_565 ?
O1 I1 O1 Sr1 177.2(12) 4_566 . . 2_646 ?
O1 I1 O2 Sr1 168.4(3) . . . 3_667 ?
O1 I1 O2 Sr1 -17.9(2) 4_566 . . 3_667 ?
O1 I1 O3 I2 87.7(4) 4_566 . . . ?
O1 I1 O3 I2 -82.3(4) . . . . ?
O2 I1 O1 I1 -5.6(4) . . . 4_565 ?
O2 I1 O1 Sr1 -153.7(4) . . . 2_646 ?
O2 I1 O3 I2 12.7(4) . . . . ?
O3 I1 O1 I1 92.4(4) . . . 4_565 ?
O3 I1 O1 Sr1 -55.8(5) . . . 2_646 ?
O3 I1 O2 Sr1 69.2(3) . . . 3_667 ?
O3 I2 O4 Sr1 65.5(4) . . . 3_667 ?
O3 I2 O4 Sr1 167.8(2) . . . . ?
O5 I2 O4 Sr1 144.7(4) . . . 3_667 ?
O5 I2 O4 Sr1 -112.9(3) . . . . ?
O6 I2 O4 Sr1 -17.6(2) . . . . ?
O6 I2 O4 Sr1 -120.0(4) . . . 3_667 ?
O7 I3 O8 Sr1 158.5(3) . . . 1_556 ?
O7 I3 O9 Sr1 -87.2(4) . . . 3_667 ?
O8 I3 O7 Sr1 110.1(3) . . . . ?
O8 I3 O7 Sr1 -67.5(4) . . . 3_567 ?
O8 I3 O9 Sr1 168.7(4) . . . 3_667 ?
O9 I3 O7 Sr1 6.7(4) . . . . ?
O9 I3 O7 Sr1 -171.0(4) . . . 3_567 ?
O9 I3 O8 Sr1 -99.1(3) . . . 1_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
