# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_x1
_database_code_depnum_ccdc_archive 'CCDC 1864028'
_audit_update_record             
;
2018-08-27 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'I9 N Sb2 '
_chemical_formula_weight         1399.63

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

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

_cell_length_a                   8.5699(8)
_cell_length_b                   8.5699(8)
_cell_length_c                   21.552(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1370.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3494
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      26.03

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.391
_exptl_crystal_F_000             1172.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    12.085
_shelx_estimated_absorpt_T_min   0.161
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12582
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.890
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             508
_reflns_number_gt                463
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1118P)²+6.8199P] 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_number_reflns         508
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1771
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.204
_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
Sb1 Sb 0.3333 0.6667 0.65573(7) 0.0440(6) Uani 1 6 d S T P . .
I002 I 0.50099(8) 0.49901(8) 0.7500 0.0640(6) Uani 1 4 d S T P . .
I003 I 0.16952(7) 0.33904(13) 0.58226(5) 0.0771(6) Uani 1 2 d S T P . .
N1 N 0.0000 0.0000 0.5000 0.053(7) Uani 1 12 d S T P . .

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
Sb1 0.0424(7) 0.0424(7) 0.0472(10) 0.000 0.000 0.0212(3)
I002 0.0741(9) 0.0741(9) 0.0700(11) 0.000 0.000 0.0569(8)
I003 0.0887(9) 0.0612(8) 0.0720(10) -0.0268(5) -0.0134(2) 0.0306(4)
N1 0.033(8) 0.033(8) 0.09(2) 0.000 0.000 0.016(4)

_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
Sb1 I003 2.9016(12) 3_565 ?
Sb1 I003 2.9016(12) . ?
Sb1 I003 2.9017(12) 2_665 ?
Sb1 I002 3.2127(13) . ?
Sb1 I002 3.2127(13) 2_665 ?
Sb1 I002 3.2127(13) 3_565 ?
I002 Sb1 3.2127(13) 16_557 ?

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
I003 Sb1 I003 93.06(5) 3_565 . ?
I003 Sb1 I003 93.06(5) 3_565 2_665 ?
I003 Sb1 I003 93.06(5) . 2_665 ?
I003 Sb1 I002 173.84(5) 3_565 . ?
I003 Sb1 I002 91.18(2) . . ?
I003 Sb1 I002 91.18(2) 2_665 . ?
I003 Sb1 I002 91.18(2) 3_565 2_665 ?
I003 Sb1 I002 173.84(5) . 2_665 ?
I003 Sb1 I002 91.18(2) 2_665 2_665 ?
I002 Sb1 I002 84.26(4) . 2_665 ?
I003 Sb1 I002 91.18(2) 3_565 3_565 ?
I003 Sb1 I002 91.18(2) . 3_565 ?
I003 Sb1 I002 173.84(5) 2_665 3_565 ?
I002 Sb1 I002 84.26(4) . 3_565 ?
I002 Sb1 I002 84.26(4) 2_665 3_565 ?
Sb1 I002 Sb1 78.46(5) 16_557 . ?

_refine_diff_density_max         3.161
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.339

_shelx_res_file                  
;

    x1.res created by SHELXL-2014/7

TITL x1_a.res in P6(3)/mmc
CELL  0.71073   8.5699   8.5699  21.5522   90.000   90.000  120.000
ZERR    8.000   0.0008   0.0008   0.0020    0.000    0.000    0.000
LATT 1
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM -X, -Y, 1/2+Z
SYMM Y, -X+Y, 1/2+Z
SYMM X-Y, X, 1/2+Z
SYMM Y, X, -Z
SYMM X-Y, -Y, -Z
SYMM -X, -X+Y, -Z
SYMM -Y, -X, 1/2-Z
SYMM -X+Y, Y, 1/2-Z
SYMM X, X-Y, 1/2-Z
SFAC C  H  N  Sn Sb I
UNIT 8  18  8  8  8  9
OMIT 0 50
L.S. 50
ACTA
BOND $H
FMAP 2
PLAN 20
SIZE 0.032 0.12 0.23
TEMP 23.000
WGHT    0.111800    6.819900
FVAR       0.04553
SB1   5    0.333333    0.666667    0.655725    10.16667    0.04245    0.04245 =
         0.04715    0.00000    0.00000    0.02122
I002  6    0.500991    0.499009    0.750000    10.25000    0.07412    0.07412 =
         0.07005    0.00000    0.00000    0.05686
I003  6    0.169521    0.339041    0.582259    10.50000    0.08873    0.06124 =
         0.07203   -0.02679   -0.01340    0.03062
N1    3    0.000000    0.000000    0.500000    10.08333    0.03296    0.03296 =
         0.09167    0.00000    0.00000    0.01648
HKLF 4

REM  x1_a.res in P6(3)/mmc
REM R1 =  0.0564 for     463 Fo > 4sig(Fo)  and  0.0598 for all     508 data
REM     16 parameters refined using      0 restraints

END

WGHT      0.1118      6.7955

REM Highest difference peak  3.161,  deepest hole -1.127,  1-sigma level  0.339
Q1    1   0.6667  0.3333  0.6599  10.16667  0.05    3.16
Q2    1   0.6667  0.3333  0.6060  10.16667  0.05    2.46
Q3    1   0.3400  0.1700  0.5823  10.50000  0.05    2.41
Q4    1   0.0000  0.0000  0.7222  10.16667  0.05    2.29
Q5    1   0.3333  0.6667  0.4490  10.16667  0.05    1.64
Q6    1   0.3333  0.6667  0.6915  10.16667  0.05    0.51
Q7    1   0.2187  0.4373  0.5692  10.50000  0.05    0.40
Q8    1   0.0814  0.1628  0.5856  10.50000  0.05    0.35
Q9    1   0.6667  0.3333  0.7500  10.08333  0.05    0.34
Q10   1   0.6784  0.5617  0.6623  11.00000  0.05    0.34
Q11   1   0.4677  0.6628  0.6577  11.00000  0.05    0.33
Q12   1   0.0000  0.0000  0.6387  10.16667  0.05    0.32
Q13   1   0.1622  0.3245  0.6110  10.50000  0.05    0.31
Q14   1   0.2285  0.6143  0.4908  10.50000  0.05    0.31
Q15   1   0.7540  0.5079  0.7500  10.25000  0.05    0.29
Q16   1   0.7536  0.5073  0.6695  10.50000  0.05    0.28
Q17   1   0.6660  0.5462  0.7500  10.50000  0.05    0.23
Q18   1   0.0697  0.3174  0.6501  11.00000  0.05    0.22
Q19   1   0.2722  0.5443  0.6586  10.50000  0.05    0.21
Q20   1   0.4126  0.8251  0.6590  10.50000  0.05    0.20
;
_shelx_res_checksum              63839
####################################################################### 
# 
# 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_x1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1864029'
_audit_update_record             
;
2018-08-27 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H18 I9 N3 Sb2'
_chemical_formula_weight         1409.64

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'
Sb Sb -0.5866 1.5461 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

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

_cell_length_a                   8.5508(10)
_cell_length_b                   8.5508(10)
_cell_length_c                   21.530(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1363.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3110
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      26.09

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.434
_exptl_crystal_F_000             1182
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    12.152
_shelx_estimated_absorpt_T_min   0.171
_shelx_estimated_absorpt_T_max   0.294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_T_max  0.197
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15087
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             642
_reflns_number_gt                537
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0860P)²+1.3940P] 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_number_reflns         644
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_restrained_S_all      1.230
_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
Sb1 Sb 0.3333 0.6667 0.65524(4) 0.0408(4) Uani 1 6 d S T P . .
I002 I 0.50096(5) 0.49904(5) 0.7500 0.0621(4) Uani 1 4 d S T P . .
I003 I 0.16977(5) 0.83023(5) 0.58230(4) 0.0740(4) Uani 1 2 d S T P . .
C C 0.6667 0.3333 0.899(3) 0.18(2) Uani 1 6 d S T P . .

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
Sb1 0.0400(5) 0.0400(5) 0.0424(6) 0.000 0.000 0.0200(2)
I002 0.0714(6) 0.0714(6) 0.0686(7) 0.000 0.000 0.0546(6)
I003 0.0846(6) 0.0846(6) 0.0702(6) 0.01257(17) -0.01257(17) 0.0554(5)
C 0.12(2) 0.12(2) 0.31(6) 0.000 0.000 0.059(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
Sb1 I003 2.8869(8) 2_665 ?
Sb1 I003 2.8869(8) 3_565 ?
Sb1 I003 2.8869(8) . ?
Sb1 I002 3.2134(9) 2_665 ?
Sb1 I002 3.2134(9) . ?
Sb1 I002 3.2134(9) 3_565 ?
I002 Sb1 3.2134(9) 16_557 ?

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
I003 Sb1 I003 93.22(3) 2_665 3_565 ?
I003 Sb1 I003 93.22(3) 2_665 . ?
I003 Sb1 I003 93.22(3) 3_565 . ?
I003 Sb1 I002 173.54(3) 2_665 2_665 ?
I003 Sb1 I002 91.216(16) 3_565 2_665 ?
I003 Sb1 I002 91.217(16) . 2_665 ?
I003 Sb1 I002 91.217(16) 2_665 . ?
I003 Sb1 I002 91.217(16) 3_565 . ?
I003 Sb1 I002 173.54(3) . . ?
I002 Sb1 I002 83.99(2) 2_665 . ?
I003 Sb1 I002 91.216(16) 2_665 3_565 ?
I003 Sb1 I002 173.54(3) 3_565 3_565 ?
I003 Sb1 I002 91.217(16) . 3_565 ?
I002 Sb1 I002 83.99(2) 2_665 3_565 ?
I002 Sb1 I002 83.99(2) . 3_565 ?
Sb1 I002 Sb1 78.83(3) 16_557 . ?

_refine_diff_density_max         2.248
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.222

_shelx_res_file                  
;

    x1.res created by SHELXL-2014/7

TITL x1_a.res in P6(3)/mmc
CELL  0.71073   8.5508   8.5508  21.5301   90.000   90.000  120.000
ZERR    3.000   0.0010   0.0010   0.0025    0.000    0.000    0.000
LATT 1
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM -X, -Y, 1/2+Z
SYMM Y, -X+Y, 1/2+Z
SYMM X-Y, X, 1/2+Z
SYMM Y, X, -Z
SYMM X-Y, -Y, -Z
SYMM -X, -X+Y, -Z
SYMM -Y, -X, 1/2-Z
SYMM -X+Y, Y, 1/2-Z
SYMM X, X-Y, 1/2-Z
SFAC C  H  N  Sb I
UNIT 9  54  9  6  27
L.S. 50
ACTA
BOND
FMAP 2
PLAN 5
SIZE 0.089 0.145 0.15
TEMP 23.000
WGHT    0.086000    1.394000
FVAR       0.04770
SB1   4    0.333333    0.666667    0.655236    10.16667    0.03996    0.03996 =
         0.04236    0.00000    0.00000    0.01998
I002  5    0.500960    0.499040    0.750000    10.25000    0.07145    0.07145 =
         0.06855    0.00000    0.00000    0.05463
I003  5    0.169772    0.830228    0.582298    10.50000    0.08456    0.08456 =
         0.07024    0.01257   -0.01257    0.05537
C     1    0.666667    0.333333    0.898519    10.16667    0.11733    0.11733 =
         0.30651    0.00000    0.00000    0.05867
HKLF 4

REM  x1_a.res in P6(3)/mmc
REM R1 =  0.0373 for     537 Fo > 4sig(Fo)  and  0.0448 for all     644 data
REM     17 parameters refined using      0 restraints

END

WGHT      0.0860      1.3941

REM Highest difference peak  2.248,  deepest hole -0.791,  1-sigma level  0.222
Q1    1   0.0000  1.0000  0.7263  10.16667  0.05    2.25
Q2    1   0.6227  0.2455  0.9391  10.50000  0.05    1.16
Q3    1   0.6667  0.3333  0.9528  10.16667  0.05    1.15
Q4    1   0.7171  0.4342  0.9263  10.50000  0.05    1.09
Q5    1   0.2166  0.7834  0.5667  10.50000  0.05    0.47
;
_shelx_res_checksum              41029
