# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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 2192170'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2022-07-23 deposited with the CCDC.	2022-10-26 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            'C20 H20 Cl3 P Te0.50'
_chemical_formula_weight         461.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.2961(3)
_cell_length_b                   10.4440(3)
_cell_length_c                   10.8938(3)
_cell_angle_alpha                80.080(3)
_cell_angle_beta                 66.809(3)
_cell_angle_gamma                73.849(3)
_cell_volume                     1031.67(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    19334
_cell_measurement_theta_min      4.419
_cell_measurement_theta_max      76.394

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    10.209
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45338
_exptl_absorpt_correction_T_max  1.00000
_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      301(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19334
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.419
_diffrn_reflns_theta_max         76.394
_diffrn_reflns_theta_full        76.394
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             4211
_reflns_number_gt                4057
_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    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_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)+(0.0855P)²+0.1317P] 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         4211
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
Te Te 0.5000 1.0000 0.0000 0.05161(12) Uani 1 2 d S . P . .
Cl1 Cl 0.63887(10) 0.77377(9) 0.06248(9) 0.0700(2) Uani 1 1 d . . . . .
Cl2 Cl 0.65991(11) 0.97777(10) -0.24573(9) 0.0763(2) Uani 1 1 d . . . . .
Cl3 Cl 0.32680(12) 0.88877(11) -0.03207(12) 0.0818(3) Uani 1 1 d . . . . .
P P 0.70951(8) 0.65199(8) 0.42375(8) 0.05425(19) Uani 1 1 d . . . . .
C1 C 0.8128(3) 0.7768(3) 0.3823(3) 0.0578(7) Uani 1 1 d . . . . .
C2 C 0.8143(5) 0.8641(5) 0.2704(4) 0.0761(10) Uani 1 1 d . . . . .
H2 H 0.7580 0.8604 0.2226 0.091 Uiso 1 1 calc R U . . .
C3 C 0.8989(6) 0.9562(5) 0.2301(5) 0.0883(12) Uani 1 1 d . . . . .
H3 H 0.9003 1.0143 0.1548 0.106 Uiso 1 1 calc R U . . .
C4 C 0.9811(5) 0.9620(4) 0.3012(5) 0.0821(11) Uani 1 1 d . . . . .
H4 H 1.0382 1.0243 0.2738 0.099 Uiso 1 1 calc R U . . .
C5 C 0.9797(5) 0.8774(4) 0.4113(5) 0.0786(11) Uani 1 1 d . . . . .
H5 H 1.0362 0.8822 0.4584 0.094 Uiso 1 1 calc R U . . .
C6 C 0.8948(4) 0.7836(4) 0.4544(4) 0.0676(8) Uani 1 1 d . . . . .
H6 H 0.8933 0.7266 0.5303 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6984(3) 0.5676(3) 0.5845(3) 0.0562(7) Uani 1 1 d . . . . .
C8 C 0.6483(4) 0.6408(4) 0.6965(4) 0.0695(9) Uani 1 1 d . . . . .
H8 H 0.6273 0.7337 0.6871 0.083 Uiso 1 1 calc R U . . .
C9 C 0.6300(5) 0.5750(5) 0.8213(4) 0.0773(10) Uani 1 1 d . . . . .
H9 H 0.5980 0.6236 0.8960 0.093 Uiso 1 1 calc R U . . .
C10 C 0.6590(5) 0.4381(5) 0.8355(4) 0.0763(10) Uani 1 1 d . . . . .
H10 H 0.6451 0.3948 0.9202 0.092 Uiso 1 1 calc R U . . .
C11 C 0.7078(4) 0.3639(4) 0.7274(4) 0.0711(9) Uani 1 1 d . . . . .
H11 H 0.7268 0.2711 0.7384 0.085 Uiso 1 1 calc R U . . .
C12 C 0.7290(4) 0.4293(4) 0.6000(3) 0.0601(7) Uani 1 1 d . . . . .
H12 H 0.7637 0.3798 0.5257 0.072 Uiso 1 1 calc R U . . .
C13 C 0.7990(4) 0.5303(3) 0.3007(3) 0.0580(7) Uani 1 1 d . . . . .
C14 C 0.9482(5) 0.4842(5) 0.2606(4) 0.0831(12) Uani 1 1 d . . . . .
H14 H 1.0004 0.5205 0.2929 0.100 Uiso 1 1 calc R U . . .
C15 C 1.0194(6) 0.3847(6) 0.1729(6) 0.1027(16) Uani 1 1 d . . . . .
H15 H 1.1196 0.3535 0.1467 0.123 Uiso 1 1 calc R U . . .
C16 C 0.9433(6) 0.3313(5) 0.1239(5) 0.0952(14) Uani 1 1 d . . . . .
H16 H 0.9920 0.2646 0.0641 0.114 Uiso 1 1 calc R U . . .
C17 C 0.7947(6) 0.3766(5) 0.1630(5) 0.0870(13) Uani 1 1 d . . . . .
H17 H 0.7436 0.3400 0.1297 0.104 Uiso 1 1 calc R U . . .
C18 C 0.7209(5) 0.4761(4) 0.2517(4) 0.0713(9) Uani 1 1 d . . . . .
H18 H 0.6206 0.5064 0.2782 0.086 Uiso 1 1 calc R U . . .
C19 C 0.5288(4) 0.7276(4) 0.4263(4) 0.0684(8) Uani 1 1 d . . . . .
H19A H 0.5361 0.7711 0.3384 0.082 Uiso 1 1 calc R U . . .
H19B H 0.4782 0.6572 0.4421 0.082 Uiso 1 1 calc R U . . .
C20 C 0.4376(5) 0.8288(5) 0.5293(5) 0.0898(13) Uani 1 1 d . . . . .
H20A H 0.3437 0.8631 0.5226 0.108 Uiso 1 1 calc R U . . .
H20B H 0.4265 0.7867 0.6173 0.108 Uiso 1 1 calc R U . . .
H20C H 0.4845 0.9008 0.5134 0.108 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
Te Cl1 2.5344(9) . ?
Te Cl1 2.5344(9) 2_675 ?
Te Cl3 2.5366(9) 2_675 ?
Te Cl3 2.5366(9) . ?
Te Cl2 2.5418(9) . ?
Te Cl2 2.5418(9) 2_675 ?
P C7 1.795(3) . ?
P C1 1.796(3) . ?
P C13 1.796(3) . ?
P C19 1.799(4) . ?
C1 C6 1.382(5) . ?
C1 C2 1.389(6) . ?
C2 C3 1.377(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.385(5) . ?
C7 C8 1.395(5) . ?
C8 C9 1.381(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.384(5) . ?
C13 C18 1.395(5) . ?
C14 C15 1.377(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.511(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
Cl1 Te Cl1 180.0 . 2_675 ?
Cl1 Te Cl3 89.99(3) . 2_675 ?
Cl1 Te Cl3 90.01(3) 2_675 2_675 ?
Cl1 Te Cl3 90.01(3) . . ?
Cl1 Te Cl3 89.99(3) 2_675 . ?
Cl3 Te Cl3 180.0 2_675 . ?
Cl1 Te Cl2 90.87(3) . . ?
Cl1 Te Cl2 89.13(3) 2_675 . ?
Cl3 Te Cl2 90.49(4) 2_675 . ?
Cl3 Te Cl2 89.51(4) . . ?
Cl1 Te Cl2 89.13(3) . 2_675 ?
Cl1 Te Cl2 90.87(3) 2_675 2_675 ?
Cl3 Te Cl2 89.51(4) 2_675 2_675 ?
Cl3 Te Cl2 90.49(4) . 2_675 ?
Cl2 Te Cl2 180.0 . 2_675 ?
C7 P C1 110.88(15) . . ?
C7 P C13 108.10(15) . . ?
C1 P C13 108.84(15) . . ?
C7 P C19 109.04(17) . . ?
C1 P C19 110.19(18) . . ?
C13 P C19 109.75(17) . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 P 121.9(3) . . ?
C2 C1 P 118.1(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.8(4) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C12 C7 C8 119.5(3) . . ?
C12 C7 P 120.2(2) . . ?
C8 C7 P 120.1(3) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C7 C12 C11 120.1(3) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C18 119.9(3) . . ?
C14 C13 P 118.4(3) . . ?
C18 C13 P 121.6(3) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 119.1(4) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
C20 C19 P 115.9(3) . . ?
C20 C19 H19A 108.3 . . ?
P C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
P C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         1.190
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.084



