# 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_PMA2SnBr4
_database_code_depnum_ccdc_archive 'CCDC 1962560'
loop_
_audit_author_name
_audit_author_address
'Massimo Boiocchi'
;University of Pavia
Italy
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'benzylammonium tin bromide'
_chemical_name_common            'phenylmethylammonium tin bromide'
_chemical_melting_point          ?
_chemical_formula_moiety         'Br4 Sn, 2(C7 H10 N)'
_chemical_formula_sum            'C14 H20 Br4 N2 Sn'
_chemical_formula_weight         654.63

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

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

_cell_length_a                   33.2806(15)
_cell_length_b                   8.1046(4)
_cell_length_c                   8.1036(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2185.75(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5491
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.18

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    8.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17229
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.448
_diffrn_reflns_theta_max         30.006
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3227
_reflns_number_gt                2516
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
Refined as a 4-component twin due to the combination of general 
twinning (a 180° rotation around the [0 1 1] direction) and 
of the racemic twinning.
Atom positions of the phenylmethylammonium ion have been refined with 
geometrical restrains and with restraints on the atom displacement 
parameters.
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.25(4) ref 1 0 0 0 1 0 0 0 1
2 0.41(4) mt_II -1 0 0 0 0.002 1.002 0 0.998 -0.002
3 0.28(4) mt_I -1 0 0 0 -1 0 0 0 -1
4 0.06(4) mt_I 1 0 0 0 -0.002 -1.002 0 -0.998 0.002

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+14.6598P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3227
_refine_ls_number_parameters     103
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.500000 0.2503(2) 0.5221(5) 0.0411(2) Uani 1 2 d S T P . .
Br1 Br 0.500000 0.4385(3) 0.2085(3) 0.0594(7) Uani 1 2 d S T P . .
Br2 Br 0.500000 -0.0623(3) 0.3325(2) 0.0524(6) Uani 1 2 d S T P . .
Br3 Br 0.41079(3) 0.2505(4) 0.5218(8) 0.0738(3) Uani 1 1 d . . . . .
N1 N 0.4224(3) 0.1703(19) 0.0996(14) 0.067(3) Uani 1 1 d D U . . .
H1NA H 0.448757 0.187958 0.093003 0.101 Uiso 1 1 calc R U . . .
H1NB H 0.414510 0.180539 0.204037 0.101 Uiso 1 1 calc R U . . .
H1NC H 0.416867 0.068931 0.063992 0.101 Uiso 1 1 calc R U . . .
C1 C 0.4012(3) 0.291(3) -0.003(3) 0.080(5) Uani 1 1 d D U . . .
H1A H 0.409681 0.281378 -0.116898 0.096 Uiso 1 1 calc R U . . .
H1B H 0.407129 0.402219 0.034732 0.096 Uiso 1 1 calc R U . . .
C2 C 0.3569(2) 0.258(3) 0.011(3) 0.081(3) Uani 1 1 d D U . . .
C3 C 0.3352(7) 0.136(3) -0.068(4) 0.122(10) Uani 1 1 d D U . . .
H3 H 0.348174 0.058414 -0.133810 0.146 Uiso 1 1 calc R U . . .
C4 C 0.2938(7) 0.129(4) -0.047(6) 0.185(16) Uani 1 1 d D U . . .
H4 H 0.278824 0.052085 -0.105117 0.222 Uiso 1 1 calc R U . . .
C5 C 0.2748(4) 0.238(4) 0.060(6) 0.190(15) Uani 1 1 d D U . . .
H5 H 0.247163 0.230199 0.075681 0.228 Uiso 1 1 calc R U . . .
C6 C 0.2968(6) 0.357(3) 0.143(5) 0.159(13) Uani 1 1 d D U . . .
H6 H 0.284067 0.431177 0.213064 0.191 Uiso 1 1 calc R U . . .
C7 C 0.3380(6) 0.364(3) 0.119(4) 0.111(10) Uani 1 1 d D U . . .
H7 H 0.353087 0.441407 0.177254 0.134 Uiso 1 1 calc R U . . .

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
Sn1 0.0606(4) 0.0365(14) 0.0263(11) 0.0001(3) 0.000 0.000
Br1 0.0731(17) 0.0489(16) 0.0563(14) 0.0007(13) 0.000 0.000
Br2 0.0681(15) 0.0555(16) 0.0336(9) -0.0165(12) 0.000 0.000
Br3 0.0710(6) 0.083(3) 0.068(2) 0.0088(6) -0.004(2) 0.0174(13)
N1 0.074(6) 0.096(11) 0.032(7) -0.008(5) 0.008(5) 0.000(8)
C1 0.080(6) 0.088(15) 0.073(13) 0.006(7) 0.019(10) 0.015(9)
C2 0.069(5) 0.087(19) 0.087(19) 0.006(6) 0.004(10) 0.011(9)
C3 0.111(14) 0.126(19) 0.13(2) -0.016(15) -0.020(17) -0.002(13)
C4 0.103(14) 0.20(3) 0.25(4) -0.05(3) -0.05(2) -0.030(17)
C5 0.075(9) 0.21(3) 0.29(4) -0.01(2) -0.023(19) 0.007(16)
C6 0.089(12) 0.15(2) 0.24(4) -0.017(18) 0.058(17) 0.008(14)
C7 0.074(10) 0.130(19) 0.13(2) -0.021(14) 0.029(13) 0.006(12)

_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
Sn1 Br1 2.940(4) 2_665 ?
Sn1 Br2 2.942(4) 2_655 ?
Sn1 Br2 2.963(4) . ?
Sn1 Br1 2.963(5) . ?
Sn1 Br3 2.9690(10) . ?
Sn1 Br3 2.9690(10) 3_655 ?
N1 C1 1.467(11) . ?
N1 H1NA 0.8900 . ?
N1 H1NB 0.8900 . ?
N1 H1NC 0.8900 . ?
C1 C2 1.501(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.380(11) . ?
C2 C3 1.384(11) . ?
C3 C4 1.387(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?

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
Br1 Sn1 Br2 90.28(14) 2_665 2_655 ?
Br1 Sn1 Br2 179.70(16) 2_665 . ?
Br2 Sn1 Br2 90.02(6) 2_655 . ?
Br1 Sn1 Br1 89.95(6) 2_665 . ?
Br2 Sn1 Br1 179.77(13) 2_655 . ?
Br2 Sn1 Br1 89.74(14) . . ?
Br1 Sn1 Br3 90.00(8) 2_665 . ?
Br2 Sn1 Br3 90.04(8) 2_655 . ?
Br2 Sn1 Br3 90.00(8) . . ?
Br1 Sn1 Br3 89.96(8) . . ?
Br1 Sn1 Br3 90.00(8) 2_665 3_655 ?
Br2 Sn1 Br3 90.04(8) 2_655 3_655 ?
Br2 Sn1 Br3 90.00(8) . 3_655 ?
Br1 Sn1 Br3 89.96(8) . 3_655 ?
Br3 Sn1 Br3 179.92(17) . 3_655 ?
Sn1 Br1 Sn1 151.89(15) 2_664 . ?
Sn1 Br2 Sn1 152.43(14) 2_654 . ?
C1 N1 H1NA 109.5 . . ?
C1 N1 H1NB 109.5 . . ?
H1NA N1 H1NB 109.5 . . ?
C1 N1 H1NC 109.5 . . ?
H1NA N1 H1NC 109.5 . . ?
H1NB N1 H1NC 109.5 . . ?
N1 C1 C2 108.1(9) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C7 C2 C3 120.1(8) . . ?
C7 C2 C1 113(2) . . ?
C3 C2 C1 127(2) . . ?
C2 C3 C4 119.2(9) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.5(10) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.1(9) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.0(10) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C2 C7 C6 120.8(9) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.140

_shelx_res_file                  
;
TITL SIR97 run in space group C m c 21
    shelx.res
    created by SHELXL-2018/3 at 13:48:19 on 21-May-2019
CELL  0.7107   33.2806   8.1046   8.1036   90.000   90.000   90.000
ZERR     4.00   0.0015   0.0004   0.0004    0.000    0.000    0.000
LATT  -7
SYMM  - X, - Y, 1/2 + Z
SYMM  - X,   Y,   Z
SYMM    X, - Y, 1/2 + Z
SFAC  C    H    N    BR   SN
UNIT  56 80 8 16 4
MERG  2
FMAP   2
PLAN   25
OMIT 2 0 0
TEMP 25
SIZE 0.19 0.16 0.09
twin -1 0 0 0 0.002 1.002 0 0.998 -0.002  -4
ACTA
BOND   $H
LIST   4
L.S.   10
FLAT 0.05 C1 C2 C3 C4 C5 C6 C7
ISOR 0.05 0.05 N1 C1 C2 C3 C4 C5 C6 C7
RIGU 0.004 0.004 N1 C1 C2 C3 C4 C5 C6 C7
DELU  0.01 0.01 N1 C1 C2 C3 C4 C5 C6 C7
DFIX 1.38 0.01 C2 C3
DFIX 1.38 0.01 C3 C4
DFIX 1.38 0.01 C4 C5
DFIX 1.38 0.01 C5 C6
DFIX 1.38 0.01 C6 C7
dfix 1.38 0.01 C7 C2
DANG 2.41 0.01 C2 C4
DANG 2.41 0.01 C3 C5
DANG 2.41 0.01 C4 C6
DANG 2.41 0.01 C5 C7
DANG 2.41 0.01 C6 C2
DANG 2.41 0.01 C7 C3
DFIX 1.51 0.01 C2 C1
DFIX 1.47 0.01 C1 N1
WGHT    0.000000   14.659801
BASF   0.40943   0.27693   0.05721
FVAR       0.18369
SN1   5    0.500000    0.250313    0.522060    10.50000    0.06059    0.03648 =
         0.02626    0.00007    0.00000    0.00000
BR1   4    0.500000    0.438465    0.208489    10.50000    0.07310    0.04886 =
         0.05626    0.00072    0.00000    0.00000
BR2   4    0.500000   -0.062284    0.332541    10.50000    0.06812    0.05547 =
         0.03358   -0.01647    0.00000    0.00000
BR3   4    0.410790    0.250452    0.521835    11.00000    0.07100    0.08251 =
         0.06779    0.00884   -0.00376    0.01738
N1    3    0.422413    0.170280    0.099617    11.00000    0.07432    0.09576 =
         0.03178   -0.00820    0.00803    0.00045
AFIX  33
H1NA  2    0.448757    0.187958    0.093003    11.00000   -1.50000
H1NB  2    0.414510    0.180539    0.204037    11.00000   -1.50000
H1NC  2    0.416867    0.068931    0.063992    11.00000   -1.50000
AFIX   0
C1    1    0.401161    0.291262   -0.002855    11.00000    0.07989    0.08785 =
         0.07296    0.00608    0.01877    0.01533
AFIX  23
H1A   2    0.409681    0.281378   -0.116898    11.00000   -1.20000
H1B   2    0.407129    0.402219    0.034732    11.00000   -1.20000
AFIX   0
C2    1    0.356911    0.258128    0.010997    11.00000    0.06903    0.08658 =
         0.08687    0.00550    0.00379    0.01142
C3    1    0.335200    0.135655   -0.067748    11.00000    0.11085    0.12605 =
         0.12883   -0.01578   -0.02041   -0.00245
AFIX  43
H3    2    0.348174    0.058414   -0.133810    11.00000   -1.20000
AFIX   0
C4    1    0.293847    0.129440   -0.046992    11.00000    0.10340    0.20423 =
         0.24720   -0.04601   -0.05022   -0.03032
AFIX  43
H4    2    0.278824    0.052085   -0.105117    11.00000   -1.20000
AFIX   0
C5    1    0.274775    0.237613    0.059678    11.00000    0.07473    0.20573 =
         0.28883   -0.00962   -0.02268    0.00748
AFIX  43
H5    2    0.247163    0.230199    0.075681    11.00000   -1.20000
AFIX   0
C6    1    0.296785    0.357049    0.142733    11.00000    0.08897    0.14826 =
         0.23962   -0.01654    0.05803    0.00759
AFIX  43
H6    2    0.284067    0.431177    0.213064    11.00000   -1.20000
AFIX   0
C7    1    0.337987    0.364182    0.119290    11.00000    0.07424    0.13009 =
         0.13010   -0.02063    0.02907    0.00556
AFIX  43
H7    2    0.353087    0.441407    0.177254    11.00000   -1.20000

AFIX   0
HKLF    4




REM  SIR97 run in space group C m c 21
REM wR2 = 0.0959, GooF = S = 1.107, Restrained GooF = 1.096 for all data
REM R1 = 0.0393 for 2516 Fo > 4sig(Fo) and 0.0528 for all 3227 data
REM 103 parameters refined using 135 restraints

END

WGHT      0.0000     14.7062

REM Highest difference peak  1.006,  deepest hole -1.136,  1-sigma level  0.140
Q1    1   0.3176  0.5718  0.3356  11.00000  0.05    1.01
Q2    1   0.5000  0.0558  0.4619  10.50000  0.05    0.89
Q3    1   0.5000  0.0528  0.3134  10.50000  0.05    0.88
Q4    1   0.5000  0.5062  0.3741  10.50000  0.05    0.86
Q5    1   0.5000  0.3265  0.3285  10.50000  0.05    0.86
Q6    1   0.4208  0.2482  0.5225  11.00000  0.05    0.85
Q7    1   0.3213  0.0746 -0.2392  11.00000  0.05    0.82
Q8    1   0.5000  0.5763  0.2545  10.50000  0.05    0.81
Q9    1   0.5000  0.0308  0.1936  10.50000  0.05    0.71
Q10   1   0.3890  0.2004  0.5152  11.00000  0.05    0.70
Q11   1   0.3964  0.2934  0.5869  11.00000  0.05    0.61
Q12   1   0.5000 -0.1851  0.2174  10.50000  0.05    0.61
Q13   1   0.5000  0.1910  0.2451  10.50000  0.05    0.60
Q14   1   0.5000  0.1314  0.2212  10.50000  0.05    0.60
Q15   1   0.3198  0.4596  0.3008  11.00000  0.05    0.57
Q16   1   0.4011  0.2935  0.4649  11.00000  0.05    0.57
Q17   1   0.5000  0.0685  0.0860  10.50000  0.05    0.57
Q18   1   0.5000  0.6022  0.4308  10.50000  0.05    0.56
Q19   1   0.3209  0.0573 -0.0965  11.00000  0.05    0.54
Q20   1   0.3204  0.1960  0.3337  11.00000  0.05    0.53
Q21   1   0.3212  0.5675 -0.0348  11.00000  0.05    0.50
Q22   1   0.5000  0.3639  0.6374  10.50000  0.05    0.49
Q23   1   0.4216  0.3558  0.4234  11.00000  0.05    0.48
Q24   1   0.5000  0.4060  0.5460  10.50000  0.05    0.47
Q25   1   0.4797  0.4536  0.2620  11.00000  0.05    0.46
;
_shelx_res_checksum              49427
