# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_mo_1124_13_0m
_database_code_depnum_ccdc_archive 'CCDC 2244814'
loop_
_audit_author_name
_audit_author_address
'Jun Zhou'
;Beijing Technology and Business University
China
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-27 downloaded from the CCDC.
;
_audit_creation_date             2022-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl5 In, 2(C8 H20 N)'
_chemical_formula_sum            'C16 H40 Cl5 In N2'
_chemical_formula_weight         552.57
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'

_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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   9.2680(2)
_cell_length_b                   9.2680(2)
_cell_length_c                   14.0369(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1205.71(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6498
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0672 before and 0.0425 after correction.
The Ratio of minimum to maximum transmission is 0.3659.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11320
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.359
_diffrn_reflns_theta_min         1.451
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1138
_reflns_number_total             1244
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.679
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.120
_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)+(0.0531P)²+1.3955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0960
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C2(0.5) H2A(0.5) H2B(0.5) C1(0.5) H1A(0.5) H1B(0.5) C3B(0.5)
 H3BA(0.5) H3BB(0.5) H3BC(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C008(H00D,H00E), C2(H2A,H2B), C1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C006(H00A,H00B,H00C), C3B(H3BA,H3BB,H3BC), C3A(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   geom
_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
In01 In 0.750000 0.750000 0.75419(3) 0.03346(18) Uani 1 4 d S T P . .
Cl02 Cl 0.750000 0.750000 0.92653(12) 0.0473(4) Uani 1 4 d S T P . .
Cl03 Cl 0.66461(10) 0.50652(9) 0.71342(8) 0.0539(3) Uani 1 1 d . . . . .
N005 N 0.750000 0.250000 1.000000 0.0370(11) Uani 1 4 d S T P . .
C006 C 0.9325(4) 0.3155(4) 0.8694(3) 0.0520(9) Uani 1 1 d . . . . .
H00A H 0.965549 0.396844 0.830459 0.078 Uiso 1 1 calc R U . . .
H00B H 0.891167 0.241058 0.827982 0.078 Uiso 1 1 calc R U . . .
H00C H 1.014289 0.275170 0.904678 0.078 Uiso 1 1 calc R U . . .
C008 C 0.8176(5) 0.3678(4) 0.9396(3) 0.0573(10) Uani 1 1 d . . . . .
H00D H 0.861866 0.440125 0.982507 0.069 Uiso 1 1 calc R U . . .
H00E H 0.740250 0.416871 0.903361 0.069 Uiso 1 1 calc R U . . .
C2 C 0.6215(7) 0.7813(7) 0.3522(5) 0.0391(14) Uani 0.5 1 d . . P A -1
H2A H 0.647671 0.861502 0.308924 0.047 Uiso 0.5 1 calc R U P A -1
H2B H 0.603342 0.695145 0.312242 0.047 Uiso 0.5 1 calc R U P A -1
C1 C 0.7189(7) 0.6233(6) 0.4822(5) 0.0388(14) Uani 0.5 1 d . . P A -1
H1A H 0.801823 0.610484 0.525813 0.047 Uiso 0.5 1 calc R U P A -1
H1B H 0.633418 0.646755 0.521536 0.047 Uiso 0.5 1 calc R U P A -1
C3B C 0.483(3) 0.821(4) 0.4028(14) 0.043(4) Uani 0.5 1 d . . P A -1
H3BA H 0.406118 0.835579 0.355757 0.065 Uiso 0.5 1 calc R U P A -1
H3BB H 0.497131 0.909406 0.439488 0.065 Uiso 0.5 1 calc R U P A -1
H3BC H 0.455232 0.742184 0.446000 0.065 Uiso 0.5 1 calc R U P A -1
N1 N 0.750000 0.750000 0.4166(4) 0.0324(11) Uani 1 4 d S T P . .
C3A C 0.691(3) 0.482(3) 0.4312(14) 0.046(4) Uani 0.5 1 d . . P A -1
H3AA H 0.777018 0.455278 0.394159 0.069 Uiso 0.5 1 calc R U P A -1
H3AB H 0.608724 0.492869 0.388263 0.069 Uiso 0.5 1 calc R U P A -1
H3AC H 0.670783 0.406429 0.478050 0.069 Uiso 0.5 1 calc R U P A -1

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
In01 0.0340(2) 0.0340(2) 0.0323(3) 0.000 0.000 0.000
Cl02 0.0543(6) 0.0543(6) 0.0334(8) 0.000 0.000 0.000
Cl03 0.0447(5) 0.0385(5) 0.0784(7) -0.0091(4) -0.0092(4) -0.0018(3)
N005 0.0364(16) 0.0364(16) 0.038(3) 0.000 0.000 0.000
C006 0.048(2) 0.055(2) 0.053(2) 0.0073(17) 0.0086(17) -0.0029(16)
C008 0.058(2) 0.052(2) 0.062(2) 0.0036(19) -0.0018(19) -0.0058(17)
C2 0.042(3) 0.040(3) 0.036(3) -0.001(3) -0.008(3) -0.002(3)
C1 0.037(3) 0.041(3) 0.038(3) 0.007(3) 0.004(3) 0.000(2)
C3B 0.035(5) 0.043(6) 0.053(10) 0.012(8) -0.003(6) 0.003(4)
N1 0.0318(15) 0.0318(15) 0.034(3) 0.000 0.000 0.000
C3A 0.042(7) 0.034(5) 0.063(11) 0.000(8) -0.008(10) -0.008(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
In01 Cl02 2.4191(17) . ?
In01 Cl03 2.4588(9) . ?
In01 Cl03 2.4588(9) 3_655 ?
In01 Cl03 2.4588(9) 4_565 ?
In01 Cl03 2.4588(9) 2_665 ?
N005 C008 1.518(4) 2_655 ?
N005 C008 1.518(4) 7_667 ?
N005 C008 1.518(4) 8_657 ?
N005 C008 1.518(4) . ?
C006 H00A 0.9800 . ?
C006 H00B 0.9800 . ?
C006 H00C 0.9800 . ?
C006 C008 1.530(6) . ?
C008 H00D 0.9900 . ?
C008 H00E 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3B 1.51(3) . ?
C2 N1 1.523(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N1 1.520(6) . ?
C1 C3A 1.51(2) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?

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
Cl02 In01 Cl03 103.46(3) . 2_665 ?
Cl02 In01 Cl03 103.46(3) . 4_565 ?
Cl02 In01 Cl03 103.46(3) . 3_655 ?
Cl02 In01 Cl03 103.46(3) . . ?
Cl03 In01 Cl03 153.08(6) 2_665 . ?
Cl03 In01 Cl03 86.893(14) 4_565 . ?
Cl03 In01 Cl03 86.893(14) 2_665 3_655 ?
Cl03 In01 Cl03 153.07(6) 4_565 3_655 ?
Cl03 In01 Cl03 86.893(13) 3_655 . ?
Cl03 In01 Cl03 86.893(13) 2_665 4_565 ?
C008 N005 C008 108.18(16) 2_655 7_667 ?
C008 N005 C008 112.1(3) 7_667 8_657 ?
C008 N005 C008 112.1(3) 2_655 . ?
C008 N005 C008 108.18(16) 8_657 . ?
C008 N005 C008 108.18(16) 2_655 8_657 ?
C008 N005 C008 108.18(16) 7_667 . ?
H00A C006 H00B 109.5 . . ?
H00A C006 H00C 109.5 . . ?
H00B C006 H00C 109.5 . . ?
C008 C006 H00A 109.5 . . ?
C008 C006 H00B 109.5 . . ?
C008 C006 H00C 109.5 . . ?
N005 C008 C006 114.8(3) . . ?
N005 C008 H00D 108.6 . . ?
N005 C008 H00E 108.6 . . ?
C006 C008 H00D 108.6 . . ?
C006 C008 H00E 108.6 . . ?
H00D C008 H00E 107.5 . . ?
H2A C2 H2B 107.5 . . ?
C3B C2 H2A 108.4 . . ?
C3B C2 H2B 108.4 . . ?
C3B C2 N1 115.5(9) . . ?
N1 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
H1A C1 H1B 107.6 . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
C3A C1 H1A 108.6 . . ?
C3A C1 H1B 108.6 . . ?
C3A C1 N1 114.4(10) . . ?
C2 C3B H3BA 109.5 . . ?
C2 C3B H3BB 109.5 . . ?
C2 C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C1 N1 C2 111.0(4) . . ?
C1 C3A H3AA 109.5 . . ?
C1 C3A H3AB 109.5 . . ?
C1 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?

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
C008 N005 C008 C006 -57.0(3) 2_655 . . . ?
C008 N005 C008 C006 62.2(2) 7_667 . . . ?
C008 N005 C008 C006 -176.2(4) 8_657 . . . ?
C3B C2 N1 C1 60.5(15) . . . . ?
C3A C1 N1 C2 62.2(14) . . . . ?

_shelx_res_file                  
;
TITL mo_1124_13_0m_a.res in P4/n
    mo_1124_13_0m.res
    created by SHELXL-2018/3 at 17:36:15 on 24-Nov-2022
REM Old TITL mo_1124_13_0m in P4/n
REM SHELXT solution in P4/n: R1 0.096, Rweak 0.005, Alpha 0.022
REM <I/s> 0.819 for 52 systematic absences, Orientation as input
REM Formula found by SHELXT: C20 N2 In Cl5
CELL 0.71073 9.268 9.268 14.0369 90 90 90
ZERR 2 0.0002 0.0002 0.0006 0 0 0
LATT 1
SYMM 0.5-X,0.5-Y,+Z
SYMM 0.5-Y,+X,+Z
SYMM +Y,0.5-X,+Z
SFAC C H Cl In N
UNIT 32 80 10 2 4
EQIV $1 1-X,1-Y,1-Z

L.S. 12
PLAN  5
SIZE 0.2 0.15 0.1
TEMP -123.15
CONF
FREE C3A C1_$1
BIND C2 C3B
FREE C1 C2
list 4
MORE -1
fmap 2.0
BOND $H
ACTA
REM <olex2.extras>
REM <HklSrc "%.\\mo_1124_13_0m.hkl">
REM </olex2.extras>

WGHT    0.053100    1.395500
FVAR       0.72461
IN01  4    0.750000    0.750000    0.754195    10.25000    0.03403    0.03403 =
         0.03231    0.00000    0.00000    0.00000
CL02  3    0.750000    0.750000    0.926530    10.25000    0.05428    0.05428 =
         0.03339    0.00000    0.00000    0.00000
CL03  3    0.664608    0.506525    0.713417    11.00000    0.04466    0.03852 =
         0.07840   -0.00912   -0.00916   -0.00176
N005  5    0.750000    0.250000    1.000000    10.25000    0.03637    0.03637 =
         0.03830    0.00000    0.00000    0.00000
C006  1    0.932475    0.315521    0.869373    11.00000    0.04805    0.05502 =
         0.05307    0.00728    0.00865   -0.00288
AFIX 137
H00A  2    0.965549    0.396844    0.830459    11.00000   -1.50000
H00B  2    0.891167    0.241058    0.827982    11.00000   -1.50000
H00C  2    1.014289    0.275170    0.904678    11.00000   -1.50000
AFIX   0
C008  1    0.817632    0.367792    0.939608    11.00000    0.05787    0.05238 =
         0.06160    0.00364   -0.00179   -0.00585
AFIX  23
H00D  2    0.861866    0.440125    0.982507    11.00000   -1.20000
H00E  2    0.740250    0.416871    0.903361    11.00000   -1.20000
AFIX   0

PART -1
C2    1    0.621500    0.781294    0.352180    10.50000    0.04156    0.03982 =
         0.03604   -0.00145   -0.00761   -0.00195
AFIX  23
H2A   2    0.647671    0.861502    0.308924    10.50000   -1.20000
H2B   2    0.603342    0.695145    0.312242    10.50000   -1.20000
AFIX   0
C1    1    0.718883    0.623256    0.482175    10.50000    0.03730    0.04072 =
         0.03831    0.00651    0.00429    0.00024
AFIX  23
H1A   2    0.801823    0.610484    0.525813    10.50000   -1.20000
H1B   2    0.633418    0.646755    0.521536    10.50000   -1.20000
AFIX   0
C3B   1    0.482768    0.820578    0.402820    10.50000    0.03473    0.04251 =
         0.05261    0.01214   -0.00301    0.00342
AFIX 137
H3BA  2    0.406118    0.835579    0.355757    10.50000   -1.50000
H3BB  2    0.497131    0.909406    0.439488    10.50000   -1.50000
H3BC  2    0.455232    0.742184    0.446000    10.50000   -1.50000
AFIX   0
PART 0
N1    5    0.750000    0.750000    0.416600    10.25000    0.03175    0.03175 =
         0.03380    0.00000    0.00000    0.00000
PART -1
C3A   1    0.691432    0.482009    0.431166    10.50000    0.04235    0.03351 =
         0.06284   -0.00009   -0.00802   -0.00775
AFIX 137
H3AA  2    0.777018    0.455278    0.394159    10.50000   -1.50000
H3AB  2    0.608724    0.492869    0.388263    10.50000   -1.50000
H3AC  2    0.670783    0.406429    0.478050    10.50000   -1.50000
AFIX   0
HKLF 4




REM  mo_1124_13_0m_a.res in P4/n
REM wR2 = 0.0960, GooF = S = 1.120, Restrained GooF = 1.120 for all data
REM R1 = 0.0317 for 1138 Fo > 4sig(Fo) and 0.0350 for all 1244 data
REM 78 parameters refined using 0 restraints

END

WGHT      0.0531      1.3948

REM Highest difference peak  1.679,  deepest hole -0.597,  1-sigma level  0.098
Q1    1   0.8003  0.3751  1.0613  11.00000  0.05    1.68
Q2    1   0.6765  0.5149  0.6625  11.00000  0.05    0.27
Q3    1   0.6711  0.8240  0.2918  11.00000  0.05    0.26
Q4    1   0.8109  0.4538  1.0068  11.00000  0.05    0.25
Q5    1   0.7500  0.7500  0.2622  10.25000  0.05    0.24
;
_shelx_res_checksum              5297
_olex2_submission_special_instructions 'No special instructions were received'
