# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 2165987'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-09-23 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         
;
2(C20 H20 P), Cl5 In
;
_chemical_formula_sum            'C40 H40 Cl5 In P2'
_chemical_formula_weight         874.73

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   17.6017(10)
_cell_length_b                   14.6896(6)
_cell_length_c                   16.7121(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.387(6)
_cell_angle_gamma                90
_cell_volume                     3995.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18787
_cell_measurement_theta_min      3.501
_cell_measurement_theta_max      30.744

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.034
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.4
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18787
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.501
_diffrn_reflns_theta_max         30.744
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5648
_reflns_number_gt                4588
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_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)+(0.0276P)²+5.5546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5648
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
In In 0.2500 0.47786(2) 0.0000 0.03464(7) Uani 1 2 d S T P . .
Cl1 Cl 0.36423(4) 0.56724(5) 0.09409(4) 0.05500(16) Uani 1 1 d . . . . .
Cl2 Cl 0.31192(5) 0.47202(6) -0.11096(4) 0.0647(2) Uani 1 1 d . . . . .
Cl3 Cl 0.2500 0.31470(7) 0.0000 0.1024(5) Uani 1 2 d S T P . .
P P 0.49572(3) 0.72415(4) 0.45516(3) 0.03548(12) Uani 1 1 d . . . . .
C1A C 0.53759(14) 0.67843(15) 0.56264(13) 0.0383(5) Uani 1 1 d . . . . .
C2A C 0.49276(16) 0.61834(17) 0.59086(16) 0.0481(6) Uani 1 1 d . . . . .
H2A H 0.4395 0.6026 0.5548 0.058 Uiso 1 1 calc R U . . .
C3A C 0.52759(19) 0.58170(19) 0.67338(18) 0.0577(7) Uani 1 1 d . . . . .
H3A H 0.4973 0.5416 0.6927 0.069 Uiso 1 1 calc R U . . .
C4A C 0.6057(2) 0.6039(2) 0.72639(17) 0.0591(7) Uani 1 1 d . . . . .
H4A H 0.6286 0.5786 0.7814 0.071 Uiso 1 1 calc R U . . .
C5A C 0.65091(17) 0.6635(2) 0.69903(16) 0.0561(7) Uani 1 1 d . . . . .
H5A H 0.7042 0.6783 0.7356 0.067 Uiso 1 1 calc R U . . .
C6A C 0.61738(16) 0.70173(18) 0.61721(15) 0.0483(6) Uani 1 1 d . . . . .
H6A H 0.6478 0.7425 0.5988 0.058 Uiso 1 1 calc R U . . .
C1B C 0.38821(14) 0.69802(15) 0.40600(14) 0.0379(5) Uani 1 1 d . . . . .
C2B C 0.36175(17) 0.62197(19) 0.3558(2) 0.0616(8) Uani 1 1 d . . . . .
H2B H 0.3995 0.5839 0.3460 0.074 Uiso 1 1 calc R U . . .
C3B C 0.27878(19) 0.6016(2) 0.3196(2) 0.0789(10) Uani 1 1 d . . . . .
H3B H 0.2609 0.5502 0.2850 0.095 Uiso 1 1 calc R U . . .
C4B C 0.22367(18) 0.6562(2) 0.3345(2) 0.0724(9) Uani 1 1 d . . . . .
H4B H 0.1680 0.6418 0.3108 0.087 Uiso 1 1 calc R U . . .
C5B C 0.24950(19) 0.7320(2) 0.3839(3) 0.0804(10) Uani 1 1 d . . . . .
H5B H 0.2113 0.7694 0.3938 0.096 Uiso 1 1 calc R U . . .
C6B C 0.33162(17) 0.7541(2) 0.4196(2) 0.0636(8) Uani 1 1 d . . . . .
H6B H 0.3488 0.8066 0.4527 0.076 Uiso 1 1 calc R U . . .
C1C C 0.54658(14) 0.67262(16) 0.39127(14) 0.0410(5) Uani 1 1 d . . . . .
C2C C 0.61739(16) 0.6227(2) 0.42917(17) 0.0603(7) Uani 1 1 d . . . . .
H2C H 0.6389 0.6134 0.4887 0.072 Uiso 1 1 calc R U . . .
C3C C 0.65654(19) 0.5862(3) 0.3789(2) 0.0775(10) Uani 1 1 d . . . . .
H3C H 0.7047 0.5530 0.4047 0.093 Uiso 1 1 calc R U . . .
C4C C 0.62422(19) 0.5991(2) 0.2908(2) 0.0699(9) Uani 1 1 d . . . . .
H4C H 0.6510 0.5750 0.2572 0.084 Uiso 1 1 calc R U . . .
C5C C 0.5533(2) 0.6468(2) 0.25235(18) 0.0620(8) Uani 1 1 d . . . . .
H5C H 0.5315 0.6544 0.1926 0.074 Uiso 1 1 calc R U . . .
C6C C 0.51381(18) 0.68397(19) 0.30150(16) 0.0527(6) Uani 1 1 d . . . . .
H6C H 0.4654 0.7166 0.2750 0.063 Uiso 1 1 calc R U . . .
C7 C 0.51015(16) 0.84540(16) 0.46256(16) 0.0484(6) Uani 1 1 d . . . . .
H7A H 0.4815 0.8701 0.4972 0.058 Uiso 1 1 calc R U . . .
H7B H 0.5682 0.8581 0.4927 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4802(2) 0.89423(19) 0.3763(2) 0.0643(8) Uani 1 1 d . . . . .
H8A H 0.4901 0.9584 0.3857 0.077 Uiso 1 1 calc R U . . .
H8B H 0.5092 0.8717 0.3420 0.077 Uiso 1 1 calc R U . . .
H8C H 0.4224 0.8836 0.3465 0.077 Uiso 1 1 calc R U . . .


_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
In Cl3 2.3967(11) . ?
In Cl1 2.4147(6) 2 ?
In Cl1 2.4147(6) . ?
In Cl2 2.4846(6) . ?
In Cl2 2.4847(6) 2 ?
P C1A 1.792(2) . ?
P C1B 1.794(2) . ?
P C7 1.797(2) . ?
P C1C 1.801(2) . ?
C1A C2A 1.381(3) . ?
C1A C6A 1.395(3) . ?
C2A C3A 1.387(4) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.362(4) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.373(4) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.385(3) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C1B C2B 1.368(3) . ?
C1B C6B 1.376(3) . ?
C2B C3B 1.384(4) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.353(4) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.358(4) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.376(4) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C1C C2C 1.375(4) . ?
C1C C6C 1.397(3) . ?
C2C C3C 1.381(4) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.376(4) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.361(5) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.375(4) . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
C7 C8 1.514(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
Cl3 In Cl1 122.938(17) . 2 ?
Cl3 In Cl1 122.937(17) . . ?
Cl1 In Cl1 114.13(3) 2 . ?
Cl3 In Cl2 88.02(2) . . ?
Cl1 In Cl2 91.48(2) 2 . ?
Cl1 In Cl2 90.67(3) . . ?
Cl3 In Cl2 88.02(2) . 2 ?
Cl1 In Cl2 90.67(3) 2 2 ?
Cl1 In Cl2 91.48(2) . 2 ?
Cl2 In Cl2 176.05(4) . 2 ?
C1A P C1B 109.76(10) . . ?
C1A P C7 108.00(11) . . ?
C1B P C7 109.90(12) . . ?
C1A P C1C 109.22(11) . . ?
C1B P C1C 108.33(10) . . ?
C7 P C1C 111.62(12) . . ?
C2A C1A C6A 119.8(2) . . ?
C2A C1A P 120.75(18) . . ?
C6A C1A P 119.38(17) . . ?
C1A C2A C3A 119.6(2) . . ?
C1A C2A H2A 120.2 . . ?
C3A C2A H2A 120.2 . . ?
C4A C3A C2A 120.5(3) . . ?
C4A C3A H3A 119.7 . . ?
C2A C3A H3A 119.7 . . ?
C3A C4A C5A 120.4(2) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A C6A 120.3(3) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
C5A C6A C1A 119.4(2) . . ?
C5A C6A H6A 120.3 . . ?
C1A C6A H6A 120.3 . . ?
C2B C1B C6B 119.4(2) . . ?
C2B C1B P 120.59(19) . . ?
C6B C1B P 120.00(18) . . ?
C1B C2B C3B 120.1(3) . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C4B C3B C2B 120.2(3) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C3B C4B C5B 120.1(3) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B C6B 120.6(3) . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B H5B 119.7 . . ?
C5B C6B C1B 119.6(3) . . ?
C5B C6B H6B 120.2 . . ?
C1B C6B H6B 120.2 . . ?
C2C C1C C6C 119.3(2) . . ?
C2C C1C P 121.28(18) . . ?
C6C C1C P 119.43(19) . . ?
C1C C2C C3C 120.1(3) . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C4C C3C C2C 120.0(3) . . ?
C4C C3C H3C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C5C C4C C3C 120.5(3) . . ?
C5C C4C H4C 119.8 . . ?
C3C C4C H4C 119.8 . . ?
C4C C5C C6C 120.3(3) . . ?
C4C C5C H5C 119.9 . . ?
C6C C5C H5C 119.9 . . ?
C5C C6C C1C 119.9(3) . . ?
C5C C6C H6C 120.1 . . ?
C1C C6C H6C 120.1 . . ?
C8 C7 P 114.54(19) . . ?
C8 C7 H7A 108.6 . . ?
P C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
P C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.063

