# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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_CsPbI3-18-crown-6
_database_code_depnum_ccdc_archive 'CCDC 1978630'
loop_
_audit_author_name
_audit_author_address
'Ruihao Chen'
;Xiamen University
China
;
_audit_update_record             
;
2020-01-18 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_audit_creation_date             2019-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H24 Cs I3 O6 Pb'
_chemical_formula_sum            'C12 H24 Cs I3 O6 Pb'
_chemical_formula_weight         985.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
Pb Pb -3.3944 10.1111 '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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   16.0101(10)
_cell_length_b                   8.6009(4)
_cell_length_c                   17.0440(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.818(6)
_cell_angle_gamma                90
_cell_volume                     2312.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5427
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.2570
_cell_measurement_theta_min      3.7580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11427
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.391
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   52.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3137  178.0000 -180.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   82.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3137   55.0000 -115.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   48.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3137  -77.0000  -30.0000 68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0227309000
_diffrn_orient_matrix_UB_12      -0.0525665000
_diffrn_orient_matrix_UB_13      -0.0278758000
_diffrn_orient_matrix_UB_21      -0.0383991000
_diffrn_orient_matrix_UB_22      0.0381013000
_diffrn_orient_matrix_UB_23      0.0036836000
_diffrn_orient_matrix_UB_31      0.0052907000
_diffrn_orient_matrix_UB_32      0.0508587000
_diffrn_orient_matrix_UB_33      -0.0315523000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4661
_reflns_number_total             5297
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    ?
_refine_diff_density_max         15.982
_refine_diff_density_min         -6.547
_refine_diff_density_rms         1.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5297
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.2055
_refine_ls_R_factor_gt           0.1956
_refine_ls_restrained_S_all      1.129
_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)+(0.0773P)²+3399.8442P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4809
_refine_ls_wR_factor_ref         0.4847
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 O4-C6
 1.51 with sigma of 0.01
 O3-C5
 1.51 with sigma of 0.01
 C6-C5
 1.45 with sigma of 0.01
 O5-C8
 1.51 with sigma of 0.01
 O4-C7
 1.51 with sigma of 0.01
 O6-C10
 1.51 with sigma of 0.01
 O5-C9
 1.51 with sigma of 0.01
 C9-C10
 1.45 with sigma of 0.01
 Cs1-C9
 4.05 with sigma of 0.01
 O1-C1
 1.51 with sigma of 0.01
 O2-C2
 1.51 with sigma of 0.01
 O1-C12
 1.52 with sigma of 0.01
 C12-C11
 1.5 with sigma of 0.01
 Cs1-C12
 3.95 with sigma of 0.01
 Cs1-C1
 3.9 with sigma of 0.01
 C1-C2
 1.55 with sigma of 0.01
 C4-C3
 1.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C1(H1A,H1B), C9(H9A,H9B), C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B),
 C3(H3A,H3B), C11(H11A,H11B), C10(H10A,H10B), C4(H4A,H4B), C12(H12A,H12B),
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pb1 Pb 0.24994(13) 0.3948(2) 0.75108(12) 0.0102(5) Uani 1 1 d . . . . .
I2 I 0.3659(2) 0.1866(4) 0.6704(2) 0.0159(8) Uani 1 1 d . . . . .
I1 I 0.3959(2) 0.6420(5) 0.8180(2) 0.0186(8) Uani 1 1 d . . . . .
I3 I 0.2118(3) 0.6153(4) 0.6052(2) 0.0184(8) Uani 1 1 d . . . . .
Cs1 Cs 0.2879(2) 0.3588(4) 0.4489(2) 0.0162(8) Uani 1 1 d D . . . .
O5 O 0.428(2) 0.379(4) 0.341(2) 0.015(8) Uani 1 1 d D U . . .
O4 O 0.298(2) 0.611(5) 0.321(2) 0.016(8) Uani 1 1 d D U . . .
O2 O 0.116(3) 0.237(5) 0.422(2) 0.018(8) Uani 1 1 d D U . . .
O3 O 0.129(2) 0.500(4) 0.333(2) 0.012(7) Uani 1 1 d D U . . .
O6 O 0.407(3) 0.107(6) 0.420(3) 0.030(11) Uani 1 1 d D U . . .
C5 C 0.148(3) 0.671(4) 0.328(3) 0.014(11) Uani 1 1 d D U . . .
H5A H 0.0982 0.7312 0.3023 0.017 Uiso 1 1 calc R . . . .
H5B H 0.1714 0.7164 0.3803 0.017 Uiso 1 1 calc R . . . .
C1 C 0.170(3) -0.028(3) 0.477(4) 0.05(2) Uani 1 1 d D U . . .
H1A H 0.1860 0.0140 0.5318 0.064 Uiso 1 1 calc R . . . .
H1B H 0.1548 -0.1393 0.4802 0.064 Uiso 1 1 calc R . . . .
C9 C 0.509(2) 0.288(6) 0.369(3) 0.032(16) Uani 1 1 d D U . . .
H9A H 0.5473 0.2936 0.3296 0.038 Uiso 1 1 calc R . . . .
H9B H 0.5387 0.3296 0.4205 0.038 Uiso 1 1 calc R . . . .
C8 C 0.449(5) 0.546(5) 0.325(5) 0.040(19) Uani 1 1 d D U . . .
H8A H 0.4978 0.5527 0.2972 0.048 Uiso 1 1 calc R . . . .
H8B H 0.4622 0.6044 0.3761 0.048 Uiso 1 1 calc R . . . .
C7 C 0.369(3) 0.611(8) 0.274(4) 0.027(14) Uani 1 1 d D U . . .
H7A H 0.3800 0.7182 0.2571 0.033 Uiso 1 1 calc R . . . .
H7B H 0.3537 0.5462 0.2257 0.033 Uiso 1 1 calc R . . . .
C6 C 0.212(2) 0.658(8) 0.277(3) 0.022(12) Uani 1 1 d D U . . .
H6A H 0.2168 0.7587 0.2504 0.026 Uiso 1 1 calc R . . . .
H6B H 0.1929 0.5795 0.2351 0.026 Uiso 1 1 calc R . . . .
C3 C 0.041(6) 0.318(7) 0.375(6) 0.04(2) Uani 1 1 d D U . . .
H3A H 0.0314 0.2802 0.3189 0.054 Uiso 1 1 calc R . . . .
H3B H -0.0109 0.2948 0.3975 0.054 Uiso 1 1 calc R . . . .
C11 C 0.385(3) -0.064(6) 0.419(3) 0.012(10) Uani 1 1 d D U . . .
H11A H 0.3660 -0.0976 0.3631 0.015 Uiso 1 1 calc R . . . .
H11B H 0.4364 -0.1245 0.4408 0.015 Uiso 1 1 calc R . . . .
C10 C 0.482(4) 0.129(6) 0.378(4) 0.031(15) Uani 1 1 d D U . . .
H10A H 0.5302 0.0706 0.4081 0.037 Uiso 1 1 calc R . . . .
H10B H 0.4676 0.0819 0.3248 0.037 Uiso 1 1 calc R . . . .
O1 O 0.239(2) -0.004(5) 0.429(3) 0.024(10) Uani 1 1 d D U . . .
C4 C 0.057(4) 0.484(7) 0.377(4) 0.026(14) Uani 1 1 d D U . . .
H4A H 0.0723 0.5209 0.4324 0.031 Uiso 1 1 calc R . . . .
H4B H 0.0067 0.5420 0.3502 0.031 Uiso 1 1 calc R . . . .
C12 C 0.317(3) -0.0964(15) 0.467(4) 0.039(18) Uani 1 1 d D U . . .
H12A H 0.3349 -0.0636 0.5226 0.047 Uiso 1 1 calc R . . . .
H12B H 0.3034 -0.2089 0.4658 0.047 Uiso 1 1 calc R . . . .
C2 C 0.096(4) 0.067(5) 0.428(5) 0.041(19) Uani 1 1 d D U . . .
H2A H 0.0829 0.0224 0.3740 0.049 Uiso 1 1 calc R . . . .
H2B H 0.0452 0.0555 0.4535 0.049 Uiso 1 1 calc R . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0122(9) 0.0082(9) 0.0104(9) -0.0002(7) 0.0023(7) -0.0001(7)
I2 0.0135(16) 0.0158(17) 0.0196(18) -0.0018(14) 0.0060(13) 0.0002(13)
I1 0.0082(16) 0.0219(19) 0.024(2) 0.0009(15) -0.0010(13) 0.0006(14)
I3 0.027(2) 0.0139(17) 0.0132(17) 0.0004(13) 0.0000(14) 0.0013(14)
Cs1 0.0149(16) 0.0169(17) 0.0164(16) -0.0018(13) 0.0020(12) -0.0016(13)
O5 0.015(11) 0.016(11) 0.014(11) -0.002(9) -0.001(8) 0.002(9)
O4 0.014(11) 0.016(11) 0.017(11) 0.000(9) 0.003(8) -0.001(8)
O2 0.018(11) 0.020(12) 0.015(11) -0.002(9) 0.003(9) 0.000(9)
O3 0.012(10) 0.011(11) 0.014(11) 0.002(8) 0.003(8) 0.000(8)
O6 0.031(13) 0.029(13) 0.027(13) -0.005(9) 0.003(9) -0.002(9)
C5 0.013(13) 0.013(13) 0.015(13) 0.002(9) 0.001(9) -0.002(9)
C1 0.05(3) 0.06(3) 0.05(3) 0.000(10) 0.010(11) 0.000(10)
C9 0.032(18) 0.031(18) 0.031(18) 0.001(10) 0.004(10) -0.001(10)
C8 0.04(2) 0.04(2) 0.04(2) -0.002(10) 0.009(10) -0.001(10)
C7 0.028(16) 0.023(16) 0.030(16) -0.001(10) 0.004(10) 0.000(10)
C6 0.020(15) 0.025(15) 0.018(15) 0.003(9) 0.001(9) 0.002(9)
C3 0.04(2) 0.05(2) 0.05(2) 0.000(10) 0.008(10) -0.001(10)
C11 0.011(13) 0.013(13) 0.013(13) 0.004(9) 0.002(9) -0.001(9)
C10 0.031(17) 0.031(17) 0.030(17) 0.000(10) 0.005(10) 0.000(10)
O1 0.022(12) 0.027(13) 0.022(12) 0.003(9) 0.002(9) 0.003(9)
C4 0.023(16) 0.027(16) 0.026(16) -0.003(10) 0.004(10) 0.004(10)
C12 0.04(2) 0.04(2) 0.04(2) -0.004(10) 0.003(10) -0.004(10)
C2 0.04(2) 0.04(2) 0.04(2) -0.001(10) 0.008(10) 0.002(10)

_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
Pb1 I2 3.068(4) . ?
Pb1 I1 3.260(4) 2_546 ?
Pb1 I1 3.221(4) . ?
Pb1 I3 3.104(4) . ?
Pb1 I3 3.413(4) 2_546 ?
I2 Cs1 4.050(5) . ?
I1 Pb1 3.260(4) 2_556 ?
I3 Pb1 3.413(4) 2_556 ?
I3 Cs1 3.815(5) . ?
Cs1 O5 3.15(4) . ?
Cs1 O4 3.10(4) . ?
Cs1 O2 2.90(4) . ?
Cs1 O3 3.18(4) . ?
Cs1 O6 2.98(5) . ?
Cs1 C5 3.86(5) . ?
Cs1 C1 3.897(10) . ?
Cs1 O1 3.22(5) . ?
Cs1 C4 3.85(7) . ?
O5 C9 1.512(10) . ?
O5 C8 1.509(10) . ?
O4 C7 1.509(10) . ?
O4 C6 1.508(10) . ?
O2 C3 1.51(9) . ?
O2 C2 1.509(10) . ?
O3 C5 1.508(10) . ?
O3 C4 1.48(8) . ?
O6 C11 1.51(7) . ?
O6 C10 1.509(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.449(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 O1 1.510(10) . ?
C1 C2 1.551(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.450(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.52(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.450(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.499(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O1 C12 1.521(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
I2 Pb1 I1 84.24(11) . 2_546 ?
I2 Pb1 I1 94.95(11) . . ?
I2 Pb1 I3 92.82(12) . . ?
I2 Pb1 I3 82.06(11) . 2_546 ?
I1 Pb1 I1 179.18(10) . 2_546 ?
I1 Pb1 I3 79.60(11) 2_546 2_546 ?
I1 Pb1 I3 100.37(11) . 2_546 ?
I3 Pb1 I1 94.98(12) . 2_546 ?
I3 Pb1 I1 84.98(11) . . ?
I3 Pb1 I3 172.86(12) . 2_546 ?
Pb1 I2 Cs1 95.17(11) . . ?
Pb1 I1 Pb1 83.15(8) . 2_556 ?
Pb1 I3 Pb1 82.45(9) . 2_556 ?
Pb1 I3 Cs1 99.40(12) . . ?
Pb1 I3 Cs1 150.33(14) 2_556 . ?
I3 Cs1 I2 69.21(10) . . ?
I3 Cs1 C5 75.3(7) . . ?
I3 Cs1 C1 100.8(8) . . ?
I3 Cs1 C4 69.9(10) . . ?
O5 Cs1 I2 115.3(6) . . ?
O5 Cs1 I3 136.3(7) . . ?
O5 Cs1 O3 101.2(9) . . ?
O5 Cs1 C5 93.2(9) . . ?
O5 Cs1 C1 122.0(10) . . ?
O5 Cs1 O1 100.0(10) . . ?
O5 Cs1 C4 122.9(12) . . ?
O4 Cs1 I2 150.0(7) . . ?
O4 Cs1 I3 98.3(7) . . ?
O4 Cs1 O5 54.8(9) . . ?
O4 Cs1 O3 55.2(9) . . ?
O4 Cs1 C5 39.7(8) . . ?
O4 Cs1 C1 140.4(13) . . ?
O4 Cs1 O1 130.2(11) . . ?
O4 Cs1 C4 75.1(12) . . ?
O2 Cs1 I2 98.5(8) . . ?
O2 Cs1 I3 84.9(8) . . ?
O2 Cs1 O5 132.9(11) . . ?
O2 Cs1 O4 107.7(10) . . ?
O2 Cs1 O3 53.5(10) . . ?
O2 Cs1 O6 109.1(12) . . ?
O2 Cs1 C5 73.8(10) . . ?
O2 Cs1 C1 41.0(12) . . ?
O2 Cs1 O1 55.2(10) . . ?
O2 Cs1 C4 38.5(12) . . ?
O3 Cs1 I2 143.5(7) . . ?
O3 Cs1 I3 83.9(7) . . ?
O3 Cs1 C5 22.2(6) . . ?
O3 Cs1 C1 92.8(11) . . ?
O3 Cs1 O1 98.6(9) . . ?
O3 Cs1 C4 21.8(12) . . ?
O6 Cs1 I2 77.4(9) . . ?
O6 Cs1 I3 145.5(9) . . ?
O6 Cs1 O5 53.3(11) . . ?
O6 Cs1 O4 106.5(12) . . ?
O6 Cs1 O3 130.0(12) . . ?
O6 Cs1 C5 138.3(12) . . ?
O6 Cs1 C1 74.7(12) . . ?
O6 Cs1 O1 55.1(11) . . ?
O6 Cs1 C4 139.3(13) . . ?
C5 Cs1 I2 144.3(7) . . ?
C5 Cs1 C1 114.3(11) . . ?
C1 Cs1 I2 69.6(10) . . ?
O1 Cs1 I2 77.1(7) . . ?
O1 Cs1 I3 122.4(8) . . ?
O1 Cs1 C5 120.6(9) . . ?
O1 Cs1 C1 22.0(3) . . ?
O1 Cs1 C4 91.9(11) . . ?
C4 Cs1 I2 121.8(10) . . ?
C4 Cs1 C5 36.6(11) . . ?
C4 Cs1 C1 79.5(13) . . ?
C9 O5 Cs1 116(2) . . ?
C8 O5 Cs1 111(4) . . ?
C8 O5 C9 111(5) . . ?
C7 O4 Cs1 121(3) . . ?
C6 O4 Cs1 113(3) . . ?
C6 O4 C7 116(4) . . ?
C3 O2 Cs1 125(3) . . ?
C3 O2 C2 109(4) . . ?
C2 O2 Cs1 123(4) . . ?
C5 O3 Cs1 105(3) . . ?
C4 O3 Cs1 105(3) . . ?
C4 O3 C5 108(4) . . ?
C11 O6 Cs1 124(3) . . ?
C10 O6 Cs1 125(4) . . ?
C10 O6 C11 108(4) . . ?
Cs1 C5 H5A 161.9 . . ?
Cs1 C5 H5B 72.4 . . ?
O3 C5 Cs1 53(2) . . ?
O3 C5 H5A 112.2 . . ?
O3 C5 H5B 112.2 . . ?
H5A C5 H5B 109.8 . . ?
C6 C5 Cs1 82(3) . . ?
C6 C5 O3 98(4) . . ?
C6 C5 H5A 112.2 . . ?
C6 C5 H5B 112.2 . . ?
Cs1 C1 H1A 75.5 . . ?
Cs1 C1 H1B 163.4 . . ?
H1A C1 H1B 109.3 . . ?
O1 C1 Cs1 52.9(19) . . ?
O1 C1 H1A 111.5 . . ?
O1 C1 H1B 111.5 . . ?
O1 C1 C2 101(5) . . ?
C2 C1 Cs1 80(2) . . ?
C2 C1 H1A 111.5 . . ?
C2 C1 H1B 111.5 . . ?
O5 C9 H9A 110.7 . . ?
O5 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 O5 105(4) . . ?
C10 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
O5 C8 H8A 110.7 . . ?
O5 C8 H8B 110.7 . . ?
O5 C8 C7 105(5) . . ?
H8A C8 H8B 108.8 . . ?
C7 C8 H8A 110.7 . . ?
C7 C8 H8B 110.7 . . ?
O4 C7 C8 109(5) . . ?
O4 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
O4 C6 H6A 108.9 . . ?
O4 C6 H6B 108.9 . . ?
C5 C6 O4 113(4) . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O2 C3 H3A 110.0 . . ?
O2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 O2 108(6) . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
O6 C11 H11A 109.4 . . ?
O6 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 O6 111(4) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
O6 C10 H10A 108.2 . . ?
O6 C10 H10B 108.2 . . ?
C9 C10 O6 117(4) . . ?
C9 C10 H10A 108.2 . . ?
C9 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C1 O1 Cs1 105(2) . . ?
C1 O1 C12 109(4) . . ?
C12 O1 Cs1 107(2) . . ?
Cs1 C4 H4A 73.5 . . ?
Cs1 C4 H4B 161.6 . . ?
O3 C4 Cs1 53(3) . . ?
O3 C4 H4A 111.1 . . ?
O3 C4 H4B 111.1 . . ?
C3 C4 Cs1 84(5) . . ?
C3 C4 O3 103(6) . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.0 . . ?
C11 C12 O1 107(4) . . ?
C11 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
O1 C12 H12A 110.4 . . ?
O1 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
O2 C2 C1 113(4) . . ?
O2 C2 H2A 108.9 . . ?
O2 C2 H2B 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT084_CsPbI3-18-crown-6   
;
PROBLEM:  High wR2 Value (i.e. > 0.25) ...................       0.48 Report
RESPONSE: We made several attempts to obtain better quality data for this
structure,however, due to twinning, disorder, poor crystal quality etc. the
R2 value is high.
;

_vrf_PLAT082_CsPbI3-18-crown-6   
;
PROBLEM: High R1 Value ..................................       0.20 Report
RESPONSE: We made several attempts to obtain better quality data for this
structure, however, due to twinning, disorder, poor crystal quality etc. 
the R1 value is high.
;

_vrf_PLAT097_CsPbI3-18-crown-6   
;

PROBLEM: Large Reported Max.  (Positive) Residual Density      15.98 eA-3  
RESPONSE: Possibly due to a small twin component <1%, also, slightly 
higher values of residual electron density can be acceptable.
;

_vrf_PLAT342_CsPbI3-18-crown-6   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.07833 Ang. 
RESPONSE: This problem is derived from weak diffraction from the crystal. 
Multiple attempts were made to grow better diffracting crystals. However, 
the crystals were obtained as polycrystals and it was impossible to solve 
the structure better than this crystal.
;

# end Validation Reply Form

