# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_Rb2InP2S7
_database_code_depnum_ccdc_archive 'CCDC 2298153'
loop_
_audit_author_name
_audit_author_address
'Shao-Min Pei'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-2
_chemical_name_common            Rb2InP2S7
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'In2 P4 Rb4 S14'
_chemical_formula_sum            'In2 P4 Rb4 S14'
_chemical_formula_weight         1144.24
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7564(5)
_cell_length_b                   12.6856(3)
_cell_length_c                   10.7941(5)
_cell_angle_alpha                90
_cell_angle_beta                 119.599(6)
_cell_angle_gamma                90
_cell_volume                     1280.67(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5730
_cell_measurement_theta_min      2.3010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.967
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       strip
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.085
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13141
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.273
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2483
_reflns_number_total             2874
_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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0592P)²+1.7007P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Rb1 Rb 0.50659(7) 0.16817(4) 0.46224(7) 0.03465(17) Uani 1 1 d . . . . .
Rb2 Rb 0.51842(7) 0.15469(5) 0.04566(7) 0.03685(17) Uani 1 1 d . . . . .
In1 In 0.99977(4) 0.00331(2) 0.30564(4) 0.01978(12) Uani 1 1 d . . . . .
P1 P 0.11883(14) 0.98595(9) 0.05773(13) 0.0159(3) Uani 1 1 d . . . . .
P2 P 0.73909(14) 0.93211(9) 0.37245(13) 0.0182(3) Uani 1 1 d . . . . .
S1 S 0.83404(14) 0.08018(9) 0.42035(13) 0.0223(3) Uani 1 1 d . . . . .
S2 S 0.17867(15) 0.14769(9) 0.43699(13) 0.0220(3) Uani 1 1 d . . . . .
S3 S 0.15145(14) 0.89482(9) 0.22870(13) 0.0216(3) Uani 1 1 d . . . . .
S4 S 0.85551(15) 0.11156(9) 0.07931(13) 0.0222(3) Uani 1 1 d . . . . .
S5 S 0.81038(15) 0.86168(9) 0.24620(14) 0.0223(3) Uani 1 1 d . . . . .
S6 S 0.22070(15) 0.12168(10) 0.10574(15) 0.0258(3) Uani 1 1 d . . . . .
S7 S 0.47220(15) 0.05802(12) 0.72878(15) 0.0309(3) Uani 1 1 d . . . . .


_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
Rb1 Rb1 4.3592(11) 3_656 ?
Rb1 Rb2 4.5641(10) . ?
Rb1 P2 4.0550(14) 3_666 ?
Rb1 S1 3.9280(15) . ?
Rb1 S2 3.4108(15) . ?
Rb1 S3 3.4560(14) 2_545 ?
Rb1 S3 3.6299(14) 3_666 ?
Rb1 S4 3.7514(15) 4_566 ?
Rb1 S6 3.5948(15) . ?
Rb1 S6 3.3595(15) 4_666 ?
Rb1 S7 3.6057(16) 3_656 ?
Rb1 S7 3.3790(16) . ?
Rb2 Rb2 4.0181(11) 3_655 ?
Rb2 S1 3.9004(15) . ?
Rb2 S1 3.7980(13) 4_565 ?
Rb2 S2 3.5539(15) 4_665 ?
Rb2 S4 3.5039(15) . ?
Rb2 S5 3.3866(15) 3_665 ?
Rb2 S5 3.3537(14) 2_645 ?
Rb2 S6 3.5921(15) . ?
Rb2 S7 3.6023(16) 3_656 ?
Rb2 S7 3.4308(16) 1_554 ?
In1 S1 2.8004(13) . ?
In1 S1 2.8004(13) 3_756 ?
In1 S2 2.5243(13) 1_655 ?
In1 S3 2.5659(13) 1_645 ?
In1 S4 2.5530(13) . ?
In1 S5 2.5492(13) 1_545 ?
P1 P1 2.251(3) 3_575 ?
P1 S3 2.0556(17) . ?
P1 S4 2.0489(17) 3_665 ?
P1 S6 1.9680(17) 1_565 ?
P2 Rb1 4.0550(14) 3_666 ?
P2 S1 2.0778(17) 1_565 ?
P2 S2 2.0593(17) 3_666 ?
P2 S5 2.0678(18) . ?
P2 S7 1.980(2) 3_666 ?
S1 Rb2 3.7980(14) 4_666 ?
S1 In1 2.8004(13) 3_756 ?
S1 P2 2.0778(17) 1_545 ?
S2 Rb2 3.5538(15) 4_566 ?
S2 In1 2.5243(13) 1_455 ?
S2 P2 2.0593(17) 3_666 ?
S3 Rb1 3.6298(14) 3_666 ?
S3 Rb1 3.4560(14) 2 ?
S3 In1 2.5659(13) 1_465 ?
S4 Rb1 3.7515(15) 4_665 ?
S4 P1 2.0489(17) 3_665 ?
S5 Rb2 3.3537(14) 2_655 ?
S5 Rb2 3.3866(15) 3_665 ?
S5 In1 2.5492(13) 1_565 ?
S6 Rb1 3.3595(15) 4_565 ?
S6 P1 1.9679(17) 1_545 ?
S7 Rb1 3.6057(16) 3_656 ?
S7 Rb2 3.4308(16) 1_556 ?
S7 Rb2 3.6023(16) 3_656 ?
S7 P2 1.980(2) 3_666 ?

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
Rb1 Rb1 Rb2 99.60(2) 3_656 . ?
P2 Rb1 Rb1 61.46(2) 3_666 3_656 ?
P2 Rb1 Rb2 139.74(2) 3_666 . ?
S1 Rb1 Rb1 81.79(2) . 3_656 ?
S1 Rb1 Rb2 54.06(2) . . ?
S1 Rb1 P2 141.06(3) . 3_666 ?
S2 Rb1 Rb1 79.20(3) . 3_656 ?
S2 Rb1 Rb2 116.70(3) . . ?
S2 Rb1 P2 30.49(3) . 3_666 ?
S2 Rb1 S1 156.91(3) . . ?
S2 Rb1 S3 80.28(3) . 2_545 ?
S2 Rb1 S3 126.53(3) . 3_666 ?
S2 Rb1 S4 58.72(3) . 4_566 ?
S2 Rb1 S6 66.29(3) . . ?
S2 Rb1 S7 104.40(3) . 3_656 ?
S3 Rb1 Rb1 150.92(3) 2_545 3_656 ?
S3 Rb1 Rb1 74.01(3) 3_666 3_656 ?
S3 Rb1 Rb2 112.86(3) 3_666 . ?
S3 Rb1 Rb2 71.85(2) 2_545 . ?
S3 Rb1 P2 96.39(3) 3_666 3_666 ?
S3 Rb1 P2 106.73(3) 2_545 3_666 ?
S3 Rb1 S1 58.94(3) 3_666 . ?
S3 Rb1 S1 111.88(3) 2_545 . ?
S3 Rb1 S3 135.06(3) 2_545 3_666 ?
S3 Rb1 S4 54.12(3) 2_545 4_566 ?
S3 Rb1 S4 105.39(3) 3_666 4_566 ?
S3 Rb1 S6 65.76(3) 2_545 . ?
S3 Rb1 S7 118.19(3) 2_545 3_656 ?
S4 Rb1 Rb1 127.34(3) 4_566 3_656 ?
S4 Rb1 Rb2 125.96(2) 4_566 . ?
S4 Rb1 P2 66.46(3) 4_566 3_666 ?
S4 Rb1 S1 144.35(3) 4_566 . ?
S6 Rb1 Rb1 87.13(3) . 3_656 ?
S6 Rb1 Rb1 140.24(3) 4_666 3_656 ?
S6 Rb1 Rb2 97.91(3) 4_666 . ?
S6 Rb1 Rb2 50.55(2) . . ?
S6 Rb1 P2 119.56(3) 4_666 3_666 ?
S6 Rb1 P2 91.19(3) . 3_666 ?
S6 Rb1 S1 80.16(3) 4_666 . ?
S6 Rb1 S1 99.89(3) . . ?
S6 Rb1 S2 122.93(4) 4_666 . ?
S6 Rb1 S3 66.31(3) 4_666 3_666 ?
S6 Rb1 S3 152.93(3) . 3_666 ?
S6 Rb1 S3 68.78(3) 4_666 2_545 ?
S6 Rb1 S4 101.47(3) . 4_566 ?
S6 Rb1 S4 64.28(3) 4_666 4_566 ?
S6 Rb1 S6 130.76(3) 4_666 . ?
S6 Rb1 S7 105.90(4) 4_666 . ?
S6 Rb1 S7 61.29(3) . 3_656 ?
S6 Rb1 S7 132.26(4) 4_666 3_656 ?
S7 Rb1 Rb1 49.09(3) 3_656 3_656 ?
S7 Rb1 Rb1 53.75(3) . 3_656 ?
S7 Rb1 Rb2 50.68(3) 3_656 . ?
S7 Rb1 Rb2 153.05(3) . . ?
S7 Rb1 P2 29.12(3) . 3_666 ?
S7 Rb1 P2 103.95(3) 3_656 3_666 ?
S7 Rb1 S1 117.52(3) . . ?
S7 Rb1 S1 52.73(3) 3_656 . ?
S7 Rb1 S2 59.52(3) . . ?
S7 Rb1 S3 91.65(3) 3_656 3_666 ?
S7 Rb1 S3 128.56(4) . 2_545 ?
S7 Rb1 S3 67.28(3) . 3_666 ?
S7 Rb1 S4 76.90(3) . 4_566 ?
S7 Rb1 S4 161.02(4) 3_656 4_566 ?
S7 Rb1 S6 116.62(4) . . ?
S7 Rb1 S7 102.84(3) . 3_656 ?
Rb2 Rb2 Rb1 103.35(2) 3_655 . ?
S1 Rb2 Rb1 54.62(2) . . ?
S1 Rb2 Rb1 93.09(2) 4_565 . ?
S1 Rb2 Rb2 143.78(3) 4_565 3_655 ?
S1 Rb2 Rb2 86.99(3) . 3_655 ?
S1 Rb2 S1 128.16(3) 4_565 . ?
S2 Rb2 Rb1 123.56(3) 4_665 . ?
S2 Rb2 Rb2 127.82(3) 4_665 3_655 ?
S2 Rb2 S1 101.39(3) 4_665 . ?
S2 Rb2 S1 60.71(3) 4_665 4_565 ?
S2 Rb2 S6 139.72(3) 4_665 . ?
S2 Rb2 S7 153.54(4) 4_665 3_656 ?
S4 Rb2 Rb1 115.77(3) . . ?
S4 Rb2 Rb2 81.06(3) . 3_655 ?
S4 Rb2 S1 120.45(3) . 4_565 ?
S4 Rb2 S1 61.87(3) . . ?
S4 Rb2 S2 59.90(3) . 4_665 ?
S4 Rb2 S6 158.79(4) . . ?
S4 Rb2 S7 97.52(3) . 3_656 ?
S5 Rb2 Rb1 113.22(3) 3_665 . ?
S5 Rb2 Rb1 65.41(2) 2_645 . ?
S5 Rb2 Rb2 152.14(4) 2_645 3_655 ?
S5 Rb2 Rb2 77.34(3) 3_665 3_655 ?
S5 Rb2 S1 65.57(3) 2_645 . ?
S5 Rb2 S1 66.51(3) 3_665 4_565 ?
S5 Rb2 S1 64.06(3) 2_645 4_565 ?
S5 Rb2 S1 157.51(3) 3_665 . ?
S5 Rb2 S2 58.22(3) 2_645 4_665 ?
S5 Rb2 S2 100.96(3) 3_665 4_665 ?
S5 Rb2 S4 81.67(3) 2_645 . ?
S5 Rb2 S4 129.69(3) 3_665 . ?
S5 Rb2 S5 130.30(3) 2_645 3_665 ?
S5 Rb2 S6 102.35(3) 2_645 . ?
S5 Rb2 S6 63.02(3) 3_665 . ?
S5 Rb2 S7 135.15(4) 2_645 1_554 ?
S5 Rb2 S7 104.51(3) 3_665 3_656 ?
S5 Rb2 S7 58.68(3) 3_665 1_554 ?
S5 Rb2 S7 108.11(4) 2_645 3_656 ?
S6 Rb2 Rb1 50.60(2) . . ?
S6 Rb2 Rb2 86.66(3) . 3_655 ?
S6 Rb2 S1 100.46(3) . . ?
S6 Rb2 S1 79.18(3) . 4_565 ?
S6 Rb2 S7 61.35(3) . 3_656 ?
S7 Rb2 Rb1 50.75(3) 3_656 . ?
S7 Rb2 Rb1 159.20(3) 1_554 . ?
S7 Rb2 Rb2 57.19(3) 1_554 3_655 ?
S7 Rb2 Rb2 53.17(3) 3_656 3_655 ?
S7 Rb2 S1 53.00(3) 3_656 . ?
S7 Rb2 S1 124.78(4) 1_554 . ?
S7 Rb2 S1 99.70(3) 1_554 4_565 ?
S7 Rb2 S1 137.68(4) 3_656 4_565 ?
S7 Rb2 S2 77.18(3) 1_554 4_665 ?
S7 Rb2 S4 71.37(3) 1_554 . ?
S7 Rb2 S6 115.80(4) 1_554 . ?
S7 Rb2 S7 110.36(3) 1_554 3_656 ?
S1 In1 S1 83.02(4) . 3_756 ?
S2 In1 S1 88.52(4) 1_655 . ?
S2 In1 S1 76.66(4) 1_655 3_756 ?
S2 In1 S3 98.09(4) 1_655 1_645 ?
S2 In1 S4 94.68(4) 1_655 . ?
S2 In1 S5 160.99(4) 1_655 1_545 ?
S3 In1 S1 167.23(4) 1_645 . ?
S3 In1 S1 87.87(4) 1_645 3_756 ?
S4 In1 S1 169.53(4) . 3_756 ?
S4 In1 S1 90.98(4) . . ?
S4 In1 S3 99.31(4) . 1_645 ?
S5 In1 S1 90.76(4) 1_545 3_756 ?
S5 In1 S1 75.68(4) 1_545 . ?
S5 In1 S3 95.59(4) 1_545 1_645 ?
S5 In1 S4 96.07(4) 1_545 . ?
S3 P1 P1 103.28(9) . 3_575 ?
S4 P1 P1 102.53(9) 3_665 3_575 ?
S4 P1 S3 106.53(7) 3_665 . ?
S6 P1 P1 109.85(8) 1_565 3_575 ?
S6 P1 S3 115.45(8) 1_565 . ?
S6 P1 S4 117.54(8) 1_565 3_665 ?
S1 P2 Rb1 121.41(6) 1_565 3_666 ?
S2 P2 Rb1 57.18(5) 3_666 3_666 ?
S2 P2 S1 106.26(7) 3_666 1_565 ?
S2 P2 S5 109.25(8) 3_666 . ?
S5 P2 Rb1 133.54(6) . 3_666 ?
S5 P2 S1 104.94(7) . 1_565 ?
S7 P2 Rb1 56.15(5) 3_666 3_666 ?
S7 P2 S1 111.67(8) 3_666 1_565 ?
S7 P2 S2 113.07(8) 3_666 3_666 ?
S7 P2 S5 111.21(8) 3_666 . ?
Rb2 S1 Rb1 71.32(3) . . ?
Rb2 S1 Rb1 92.73(3) 4_666 . ?
Rb2 S1 Rb2 100.87(3) 4_666 . ?
In1 S1 Rb1 162.30(5) . . ?
In1 S1 Rb1 97.28(4) 3_756 . ?
In1 S1 Rb2 164.04(5) 3_756 . ?
In1 S1 Rb2 97.55(4) . 4_666 ?
In1 S1 Rb2 90.58(3) 3_756 4_666 ?
In1 S1 Rb2 92.52(3) . . ?
In1 S1 In1 96.98(4) . 3_756 ?
P2 S1 Rb1 85.82(6) 1_545 . ?
P2 S1 Rb2 174.40(6) 1_545 4_666 ?
P2 S1 Rb2 83.80(5) 1_545 . ?
P2 S1 In1 84.25(5) 1_545 3_756 ?
P2 S1 In1 85.25(5) 1_545 . ?
Rb1 S2 Rb2 124.81(4) . 4_566 ?
In1 S2 Rb1 124.85(5) 1_455 . ?
In1 S2 Rb2 109.74(5) 1_455 4_566 ?
P2 S2 Rb1 92.32(6) 3_666 . ?
P2 S2 Rb2 93.22(6) 3_666 4_566 ?
P2 S2 In1 92.10(5) 3_666 1_455 ?
Rb1 S3 Rb1 109.97(3) 2 3_666 ?
In1 S3 Rb1 115.80(5) 1_465 2 ?
In1 S3 Rb1 109.77(4) 1_465 3_666 ?
P1 S3 Rb1 126.51(7) . 3_666 ?
P1 S3 Rb1 96.71(6) . 2 ?
P1 S3 In1 97.77(6) . 1_465 ?
Rb2 S4 Rb1 116.55(3) . 4_665 ?
In1 S4 Rb1 124.29(5) . 4_665 ?
In1 S4 Rb2 106.97(4) . . ?
P1 S4 Rb1 88.36(5) 3_665 4_665 ?
P1 S4 Rb2 121.40(7) 3_665 . ?
P1 S4 In1 97.54(6) 3_665 . ?
Rb2 S5 Rb2 123.42(4) 2_655 3_665 ?
In1 S5 Rb2 127.95(5) 1_565 3_665 ?
In1 S5 Rb2 106.09(5) 1_565 2_655 ?
P2 S5 Rb2 99.00(6) . 2_655 ?
P2 S5 Rb2 94.74(6) . 3_665 ?
P2 S5 In1 92.29(5) . 1_565 ?
Rb1 S6 Rb1 113.11(4) 4_565 . ?
Rb1 S6 Rb2 107.07(4) 4_565 . ?
Rb2 S6 Rb1 78.85(3) . . ?
P1 S6 Rb1 119.74(6) 1_545 . ?
P1 S6 Rb1 114.02(7) 1_545 4_565 ?
P1 S6 Rb2 118.98(7) 1_545 . ?
Rb1 S7 Rb1 77.16(3) . 3_656 ?
Rb1 S7 Rb2 132.70(5) . 1_556 ?
Rb1 S7 Rb2 155.09(5) . 3_656 ?
Rb2 S7 Rb1 78.57(3) 3_656 3_656 ?
Rb2 S7 Rb1 146.68(5) 1_556 3_656 ?
Rb2 S7 Rb2 69.64(3) 1_556 3_656 ?
P2 S7 Rb1 94.73(6) 3_666 . ?
P2 S7 Rb1 96.57(6) 3_666 3_656 ?
P2 S7 Rb2 93.54(6) 3_666 3_656 ?
P2 S7 Rb2 95.11(6) 3_666 1_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Rb2InP2S7_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2298154'
loop_
_audit_author_name
_audit_author_address
'Shao-Min Pei'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-2
_chemical_name_common            Rb2InP2S7
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'In8 P16 Rb16 S56'
_chemical_formula_sum            'In8 P16 Rb16 S56'
_chemical_formula_weight         4576.96
_chemical_absolute_configuration ?
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'

_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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   18.7064(3)
_cell_length_b                   25.4567(4)
_cell_length_c                   10.81590(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5150.57(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5730
_cell_measurement_theta_min      2.3010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.678
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.951
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       strip
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.085
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21646
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.281
_diffrn_reflns_theta_min         2.318
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                2999
_reflns_number_total             3101
_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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.038(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         3101
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0182
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0268P)²+14.4556P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0443
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.96165
 0.03835
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Rb1 Rb 0.24667(3) 0.91487(2) 0.67819(5) 0.03823(13) Uani 1 1 d . . . . .
Rb2 Rb 0.25879(3) 0.07568(2) 0.75372(5) 0.03860(13) Uani 1 1 d . . . . .
In1 In 0.0000 0.0000 0.27105(4) 0.02180(10) Uani 1 2 d S T P . .
In2 In 0.0000 0.0000 0.65899(4) 0.02261(10) Uani 1 2 d S T P . .
P1 P 0.44049(5) 0.00696(4) 0.46627(11) 0.01834(18) Uani 1 1 d . . . . .
P2 P 0.13012(5) 0.03440(4) 0.46824(11) 0.02081(19) Uani 1 1 d . . . . .
S7 S 0.38946(5) 0.93925(4) 0.46786(13) 0.0275(2) Uani 1 1 d . . . . .
S6 S 0.07538(6) 0.94665(5) 0.81282(10) 0.0239(2) Uani 1 1 d . . . . .
S5 S 0.09467(6) 0.07142(5) 0.62691(9) 0.0244(2) Uani 1 1 d . . . . .
S4 S 0.26390(5) 0.97032(5) 0.96357(13) 0.0338(3) Uani 1 1 d . . . . .
S1 S 0.08327(5) 0.96030(4) 0.47059(12) 0.02501(19) Uani 1 1 d . . . . .
S2 S 0.08869(6) 0.07214(5) 0.31552(10) 0.0260(2) Uani 1 1 d . . . . .
S3 S 0.07315(6) 0.94547(5) 0.11745(10) 0.0249(2) Uani 1 1 d . . . . .


_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
Rb1 Rb2 4.1806(8) 1_565 ?
Rb1 Rb2 4.5985(7) 10_564 ?
Rb1 S7 3.3514(12) 15_465 ?
Rb1 S7 3.5630(13) . ?
Rb1 S6 3.4329(13) 7_564 ?
Rb1 S6 3.6112(12) . ?
Rb1 S4 3.4093(15) . ?
Rb1 S4 3.7376(15) 10_574 ?
Rb1 S1 3.9649(12) . ?
Rb1 S2 3.4352(13) 10_565 ?
Rb1 S3 3.7586(13) 7_565 ?
Rb2 Rb1 4.1805(8) 1_545 ?
Rb2 Rb1 4.5985(7) 10_565 ?
Rb2 P2 4.0536(12) . ?
Rb2 S7 3.6331(13) 10_565 ?
Rb2 S5 3.3644(12) . ?
Rb2 S5 3.3494(13) 3 ?
Rb2 S4 3.3763(14) 10_564 ?
Rb2 S4 3.5150(15) 1_545 ?
Rb2 S1 3.8519(11) 4_545 ?
Rb2 S1 3.8819(12) 10_565 ?
Rb2 S2 3.6253(14) 3 ?
Rb2 S3 3.5137(12) 10_565 ?
In1 S1 2.8471(12) 2_565 ?
In1 S1 2.8471(12) 1_545 ?
In1 S2 2.5213(12) . ?
In1 S2 2.5214(12) 2 ?
In1 S3 2.5611(11) 2_565 ?
In1 S3 2.5611(11) 1_545 ?
In2 S6 2.5695(11) 1_545 ?
In2 S6 2.5695(11) 2_565 ?
In2 S5 2.5616(11) . ?
In2 S5 2.5616(11) 2 ?
In2 S1 2.7569(12) 2_565 ?
In2 S1 2.7569(12) 1_545 ?
P1 P1 2.2544(17) 2_655 ?
P1 S7 1.9706(14) 1_545 ?
P1 S6 2.0585(16) 10_564 ?
P1 S3 2.0506(16) 10_565 ?
P2 S5 2.0672(15) . ?
P2 S4 1.9867(13) 10_564 ?
P2 S1 2.0803(14) 1_545 ?
P2 S2 2.0622(16) . ?
S7 Rb1 3.3515(12) 7_564 ?
S7 Rb2 3.6331(13) 10_564 ?
S7 P1 1.9705(14) 1_565 ?
S6 Rb1 3.4329(13) 15_465 ?
S6 In2 2.5694(11) 1_565 ?
S6 P1 2.0585(16) 10_565 ?
S5 Rb2 3.3492(13) 11_454 ?
S4 Rb1 3.7376(15) 10_575 ?
S4 Rb2 3.5150(15) 1_565 ?
S4 Rb2 3.3763(14) 10_565 ?
S4 P2 1.9867(13) 10_565 ?
S1 Rb2 3.8820(12) 10_564 ?
S1 Rb2 3.8519(11) 8_554 ?
S1 In1 2.8472(12) 1_565 ?
S1 In2 2.7568(12) 1_565 ?
S1 P2 2.0802(14) 1_565 ?
S2 Rb1 3.4351(13) 10_564 ?
S2 Rb2 3.6253(14) 11_454 ?
S3 Rb1 3.7586(13) 15_464 ?
S3 Rb2 3.5137(12) 10_564 ?
S3 In1 2.5611(11) 1_565 ?
S3 P1 2.0507(16) 10_564 ?

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
Rb2 Rb1 Rb2 98.342(14) 1_565 10_564 ?
S7 Rb1 Rb2 98.97(3) 15_465 10_564 ?
S7 Rb1 Rb2 141.44(2) 15_465 1_565 ?
S7 Rb1 Rb2 85.04(2) . 1_565 ?
S7 Rb1 Rb2 50.96(2) . 10_564 ?
S7 Rb1 S7 131.92(3) 15_465 . ?
S7 Rb1 S6 69.46(3) 15_465 7_564 ?
S7 Rb1 S6 66.08(3) 15_465 . ?
S7 Rb1 S6 152.08(3) . . ?
S7 Rb1 S4 105.55(3) 15_465 . ?
S7 Rb1 S4 131.78(3) 15_465 10_574 ?
S7 Rb1 S4 60.46(2) . 10_574 ?
S7 Rb1 S1 99.53(3) . . ?
S7 Rb1 S1 80.90(3) 15_465 . ?
S7 Rb1 S2 123.87(3) 15_465 10_565 ?
S7 Rb1 S3 64.34(3) 15_465 7_565 ?
S7 Rb1 S3 101.10(3) . 7_565 ?
S6 Rb1 Rb2 75.52(2) . 1_565 ?
S6 Rb1 Rb2 149.04(2) 7_564 1_565 ?
S6 Rb1 Rb2 111.79(2) . 10_564 ?
S6 Rb1 Rb2 71.93(2) 7_564 10_564 ?
S6 Rb1 S7 65.82(3) 7_564 . ?
S6 Rb1 S6 135.43(3) 7_564 . ?
S6 Rb1 S4 116.33(3) 7_564 10_574 ?
S6 Rb1 S4 91.62(3) . 10_574 ?
S6 Rb1 S1 111.47(3) 7_564 . ?
S6 Rb1 S1 58.60(3) . . ?
S6 Rb1 S2 81.50(3) 7_564 10_565 ?
S6 Rb1 S3 106.59(3) . 7_565 ?
S6 Rb1 S3 54.31(2) 7_564 7_565 ?
S4 Rb1 Rb2 152.17(3) . 10_564 ?
S4 Rb1 Rb2 50.10(2) 10_574 1_565 ?
S4 Rb1 Rb2 54.02(2) . 1_565 ?
S4 Rb1 Rb2 48.54(2) 10_574 10_564 ?
S4 Rb1 S7 115.79(3) . . ?
S4 Rb1 S6 68.04(3) . . ?
S4 Rb1 S6 129.11(3) . 7_564 ?
S4 Rb1 S4 104.096(17) . 10_574 ?
S4 Rb1 S1 51.64(2) 10_574 . ?
S4 Rb1 S1 117.70(3) . . ?
S4 Rb1 S2 58.93(3) . 10_565 ?
S4 Rb1 S3 77.31(3) . 7_565 ?
S4 Rb1 S3 160.52(3) 10_574 7_565 ?
S1 Rb1 Rb2 53.29(2) . 10_564 ?
S1 Rb1 Rb2 82.351(19) . 1_565 ?
S2 Rb1 Rb2 116.52(2) 10_565 10_564 ?
S2 Rb1 Rb2 76.86(2) 10_565 1_565 ?
S2 Rb1 S7 65.62(3) 10_565 . ?
S2 Rb1 S6 126.84(3) 10_565 . ?
S2 Rb1 S4 103.93(3) 10_565 10_574 ?
S2 Rb1 S1 155.22(3) 10_565 . ?
S2 Rb1 S3 59.68(3) 10_565 7_565 ?
S3 Rb1 Rb2 126.25(2) 7_565 10_564 ?
S3 Rb1 Rb2 127.21(2) 7_565 1_565 ?
S3 Rb1 S1 145.06(3) 7_565 . ?
Rb1 Rb2 Rb1 104.188(14) 1_545 10_565 ?
P2 Rb2 Rb1 139.54(2) . 10_565 ?
P2 Rb2 Rb1 64.220(18) . 1_545 ?
S7 Rb2 Rb1 49.61(2) 10_565 10_565 ?
S7 Rb2 Rb1 88.90(2) 10_565 1_545 ?
S7 Rb2 P2 90.30(3) 10_565 . ?
S7 Rb2 S1 79.11(3) 10_565 4_545 ?
S7 Rb2 S1 99.85(3) 10_565 10_565 ?
S5 Rb2 Rb1 150.41(2) 3 1_545 ?
S5 Rb2 Rb1 64.70(2) 3 10_565 ?
S5 Rb2 Rb1 112.86(2) . 10_565 ?
S5 Rb2 Rb1 80.75(2) . 1_545 ?
S5 Rb2 P2 142.24(3) 3 . ?
S5 Rb2 P2 30.60(2) . . ?
S5 Rb2 S7 63.89(3) . 10_565 ?
S5 Rb2 S7 101.21(3) 3 10_565 ?
S5 Rb2 S5 128.69(3) 3 . ?
S5 Rb2 S4 105.28(3) . 1_545 ?
S5 Rb2 S4 59.68(3) . 10_564 ?
S5 Rb2 S4 109.08(3) 3 1_545 ?
S5 Rb2 S4 134.53(3) 3 10_564 ?
S5 Rb2 S1 65.11(3) 3 10_565 ?
S5 Rb2 S1 63.62(3) 3 4_545 ?
S5 Rb2 S1 65.34(3) . 4_545 ?
S5 Rb2 S1 158.95(3) . 10_565 ?
S5 Rb2 S2 57.62(2) 3 3 ?
S5 Rb2 S2 99.82(3) . 3 ?
S5 Rb2 S3 129.83(3) . 10_565 ?
S5 Rb2 S3 81.81(3) 3 10_565 ?
S4 Rb2 Rb1 58.13(3) 10_564 1_545 ?
S4 Rb2 Rb1 52.83(2) 1_545 10_565 ?
S4 Rb2 Rb1 51.72(2) 1_545 1_545 ?
S4 Rb2 Rb1 160.62(3) 10_564 10_565 ?
S4 Rb2 P2 108.07(3) 1_545 . ?
S4 Rb2 P2 29.24(2) 10_564 . ?
S4 Rb2 S7 61.92(3) 1_545 10_565 ?
S4 Rb2 S7 117.41(3) 10_564 10_565 ?
S4 Rb2 S4 109.815(19) 10_564 1_545 ?
S4 Rb2 S1 138.68(3) 1_545 4_545 ?
S4 Rb2 S1 125.14(3) 10_564 10_565 ?
S4 Rb2 S1 53.78(2) 1_545 10_565 ?
S4 Rb2 S1 99.55(3) 10_564 4_545 ?
S4 Rb2 S2 77.22(3) 10_564 3 ?
S4 Rb2 S2 154.00(3) 1_545 3 ?
S4 Rb2 S3 70.70(3) 10_564 10_565 ?
S1 Rb2 Rb1 92.09(2) 4_545 10_565 ?
S1 Rb2 Rb1 54.97(2) 10_565 10_565 ?
S1 Rb2 Rb1 145.97(2) 4_545 1_545 ?
S1 Rb2 Rb1 85.89(2) 10_565 1_545 ?
S1 Rb2 P2 83.93(2) 4_545 . ?
S1 Rb2 P2 148.32(3) 10_565 . ?
S1 Rb2 S1 127.32(3) 4_545 10_565 ?
S2 Rb2 Rb1 127.97(2) 3 1_545 ?
S2 Rb2 Rb1 122.15(2) 3 10_565 ?
S2 Rb2 P2 90.18(2) 3 . ?
S2 Rb2 S7 138.39(3) 3 10_565 ?
S2 Rb2 S1 59.59(3) 3 4_545 ?
S2 Rb2 S1 101.23(3) 3 10_565 ?
S3 Rb2 Rb1 79.43(2) 10_565 1_545 ?
S3 Rb2 Rb1 116.53(2) 10_565 10_565 ?
S3 Rb2 P2 99.91(3) 10_565 . ?
S3 Rb2 S7 159.12(3) 10_565 10_565 ?
S3 Rb2 S4 97.45(3) 10_565 1_545 ?
S3 Rb2 S1 62.38(3) 10_565 10_565 ?
S3 Rb2 S1 119.82(3) 10_565 4_545 ?
S3 Rb2 S2 60.36(3) 10_565 3 ?
S1 In1 S1 81.42(5) 1_545 2_565 ?
S2 In1 S1 87.53(4) . 2_565 ?
S2 In1 S1 75.76(3) 2 2_565 ?
S2 In1 S1 87.53(4) 2 1_545 ?
S2 In1 S1 75.76(3) . 1_545 ?
S2 In1 S2 158.01(5) . 2 ?
S2 In1 S3 94.62(4) . 2_565 ?
S2 In1 S3 94.62(4) 2 1_545 ?
S2 In1 S3 99.61(4) 2 2_565 ?
S2 In1 S3 99.61(4) . 1_545 ?
S3 In1 S1 90.40(3) 1_545 1_545 ?
S3 In1 S1 167.54(3) 1_545 2_565 ?
S3 In1 S1 167.54(3) 2_565 1_545 ?
S3 In1 S1 90.40(3) 2_565 2_565 ?
S3 In1 S3 99.11(5) 2_565 1_545 ?
S6 In2 S6 99.28(5) 1_545 2_565 ?
S6 In2 S1 88.55(3) 2_565 2_565 ?
S6 In2 S1 169.28(3) 1_545 2_565 ?
S6 In2 S1 88.55(3) 1_545 1_545 ?
S6 In2 S1 169.28(3) 2_565 1_545 ?
S5 In2 S6 94.79(4) 2 2_565 ?
S5 In2 S6 94.79(4) . 1_545 ?
S5 In2 S6 95.28(4) 2 1_545 ?
S5 In2 S6 95.28(4) . 2_565 ?
S5 In2 S5 164.43(5) . 2 ?
S5 In2 S1 91.74(3) 2 1_545 ?
S5 In2 S1 76.67(3) 2 2_565 ?
S5 In2 S1 91.73(3) . 2_565 ?
S5 In2 S1 76.67(3) . 1_545 ?
S1 In2 S1 84.69(5) 2_565 1_545 ?
S7 P1 P1 109.93(7) 1_545 2_655 ?
S7 P1 S6 116.04(7) 1_545 10_564 ?
S7 P1 S3 116.70(7) 1_545 10_565 ?
S6 P1 P1 103.46(5) 10_564 2_655 ?
S3 P1 P1 102.46(5) 10_565 2_655 ?
S3 P1 S6 106.63(6) 10_565 10_564 ?
S5 P2 Rb2 55.94(4) . . ?
S5 P2 S1 105.55(7) . 1_545 ?
S4 P2 Rb2 56.12(5) 10_564 . ?
S4 P2 S5 111.64(7) 10_564 . ?
S4 P2 S1 111.46(7) 10_564 1_545 ?
S4 P2 S2 112.51(7) 10_564 . ?
S1 P2 Rb2 118.42(6) 1_545 . ?
S2 P2 Rb2 135.44(5) . . ?
S2 P2 S5 109.39(6) . . ?
S2 P2 S1 105.90(7) . 1_545 ?
Rb1 S7 Rb1 113.11(3) 7_564 . ?
Rb1 S7 Rb2 79.43(2) . 10_564 ?
Rb1 S7 Rb2 107.00(3) 7_564 10_564 ?
P1 S7 Rb1 113.63(5) 1_565 7_564 ?
P1 S7 Rb1 121.41(6) 1_565 . ?
P1 S7 Rb2 117.12(6) 1_565 10_564 ?
Rb1 S6 Rb1 109.99(3) 15_465 . ?
In2 S6 Rb1 115.92(4) 1_565 15_465 ?
In2 S6 Rb1 110.14(3) 1_565 . ?
P1 S6 Rb1 125.57(5) 10_565 . ?
P1 S6 Rb1 96.86(5) 10_565 15_465 ?
P1 S6 In2 98.03(5) 10_565 1_565 ?
Rb2 S5 Rb2 125.08(4) 11_454 . ?
In2 S5 Rb2 106.10(4) . 11_454 ?
In2 S5 Rb2 126.76(4) . . ?
P2 S5 Rb2 93.46(5) . . ?
P2 S5 Rb2 100.38(5) . 11_454 ?
P2 S5 In2 90.61(5) . . ?
Rb1 S4 Rb1 151.76(4) . 10_575 ?
Rb1 S4 Rb2 74.26(3) . 1_565 ?
Rb2 S4 Rb1 71.78(3) 10_565 10_575 ?
Rb2 S4 Rb1 78.63(3) 1_565 10_575 ?
Rb2 S4 Rb1 133.32(4) 10_565 . ?
Rb2 S4 Rb2 149.48(4) 10_565 1_565 ?
P2 S4 Rb1 94.83(5) 10_565 10_575 ?
P2 S4 Rb1 95.30(6) 10_565 . ?
P2 S4 Rb2 94.64(6) 10_565 10_565 ?
P2 S4 Rb2 95.14(5) 10_565 1_565 ?
Rb2 S1 Rb1 91.86(3) 8_554 . ?
Rb2 S1 Rb1 71.74(2) 10_564 . ?
Rb2 S1 Rb2 100.75(2) 8_554 10_564 ?
In1 S1 Rb1 162.67(4) 1_565 . ?
In1 S1 Rb2 98.15(3) 1_565 8_554 ?
In1 S1 Rb2 92.41(3) 1_565 10_564 ?
In2 S1 Rb1 97.12(3) 1_565 . ?
In2 S1 Rb2 164.40(4) 1_565 10_564 ?
In2 S1 Rb2 90.27(3) 1_565 8_554 ?
In2 S1 In1 96.95(3) 1_565 1_565 ?
P2 S1 Rb1 86.94(4) 1_565 . ?
P2 S1 Rb2 83.45(5) 1_565 10_564 ?
P2 S1 Rb2 175.04(6) 1_565 8_554 ?
P2 S1 In1 84.22(5) 1_565 1_565 ?
P2 S1 In2 85.10(5) 1_565 1_565 ?
Rb1 S2 Rb2 122.91(4) 10_564 11_454 ?
In1 S2 Rb1 125.28(5) . 10_564 ?
In1 S2 Rb2 111.00(4) . 11_454 ?
P2 S2 Rb1 93.11(5) . 10_564 ?
P2 S2 Rb2 92.26(5) . 11_454 ?
P2 S2 In1 93.48(5) . . ?
Rb2 S3 Rb1 117.03(3) 10_564 15_464 ?
In1 S3 Rb1 123.71(4) 1_565 15_464 ?
In1 S3 Rb2 106.80(4) 1_565 10_564 ?
P1 S3 Rb1 87.69(5) 10_564 15_464 ?
P1 S3 Rb2 122.43(5) 10_564 10_564 ?
P1 S3 In1 97.51(5) 10_564 1_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.96165
2 0.03835

####################################################################### 
# 
# 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_Cs2InP2S7
_database_code_depnum_ccdc_archive 'CCDC 2350401'
loop_
_audit_author_name
_audit_author_address
'Shao-Min Pei'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Cs2InP2S7
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Ba0 Cl0 Cs4 In2 P4 S14'
_chemical_formula_sum            'Ba0 Cl0 Cs4 In2 P4 S14'
_chemical_formula_weight         1334.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.9132(5)
_cell_length_b                   13.1589(4)
_cell_length_c                   10.9640(5)
_cell_angle_alpha                90
_cell_angle_beta                 119.511(6)
_cell_angle_gamma                90
_cell_volume                     1370.22(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4720
_cell_measurement_theta_min      2.6220
_cell_measurement_theta_max      29.2750

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.233
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    8.213
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            5558
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.645
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             2322
_reflns_number_gt                2140
_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 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0534P)²+11.0065P]
 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         2322
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
Cs1 Cs 0.46472(6) 0.16957(4) 0.01376(5) 0.03543(17) Uani 1 1 d . . . . .
Cs2 Cs 0.05174(5) 0.15731(4) 0.02545(6) 0.03981(18) Uani 1 1 d . . . . .
In1 In 0.30409(5) 0.00532(4) 0.49911(5) 0.02566(17) Uani 1 1 d . . . . .
P1 P 0.62781(18) 0.06146(15) 0.75777(19) 0.0221(4) Uani 1 1 d . . . . .
P2 P 0.94300(19) 0.01549(15) 0.3847(2) 0.0249(4) Uani 1 1 d . . . . .
S1 S 0.72715(19) 0.05362(18) 0.96576(19) 0.0325(5) Uani 1 1 d . . . . .
S2 S 0.44086(18) 0.14018(15) 0.67848(19) 0.0258(4) Uani 1 1 d . . . . .
S3 S 0.75594(18) 0.12696(16) 0.68997(19) 0.0267(4) Uani 1 1 d . . . . .
S4 S 0.4221(2) 0.08031(15) 0.3372(2) 0.0282(4) Uani 1 1 d . . . . .
S5 S 0.27249(19) 0.39851(16) 0.8546(2) 0.0300(4) Uani 1 1 d . . . . .
S6 S 0.1035(2) 0.11185(17) 0.7219(2) 0.0346(5) Uani 1 1 d . . . . .
S7 S 0.0796(2) 0.11327(16) 0.3643(2) 0.0327(5) Uani 1 1 d . . . . .


_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
Cs1 S1 3.506(2) 1_554 ?
Cs1 S6 3.517(2) 4_665 ?
Cs1 S2 3.5760(19) 1_554 ?
Cs1 S5 3.594(2) 1_554 ?
Cs1 S1 3.677(2) 3_656 ?
Cs1 S5 3.6992(19) 4_665 ?
Cs1 S6 3.732(2) 1_554 ?
Cs1 S7 3.801(2) 4_665 ?
Cs1 S4 3.975(2) . ?
Cs1 P1 4.2415(19) 1_554 ?
Cs1 Cs1 4.5638(11) 3_655 ?
Cs1 Cs2 4.5743(8) . ?
Cs2 S3 3.510(2) 4_565 ?
Cs2 S3 3.5230(19) 1_454 ?
Cs2 S1 3.543(2) 1_454 ?
Cs2 S7 3.622(2) . ?
Cs2 S1 3.648(2) 3_656 ?
Cs2 S2 3.658(2) 4_565 ?
Cs2 S6 3.688(2) 1_554 ?
Cs2 S4 3.912(2) 4_565 ?
Cs2 S4 3.929(2) . ?
Cs2 P1 4.2400(19) 3_656 ?
Cs2 Cs2 4.2550(11) 3 ?
In1 S2 2.5204(19) . ?
In1 S3 2.5336(19) 3_656 ?
In1 S5 2.562(2) 2_546 ?
In1 S7 2.576(2) . ?
In1 S4 2.834(2) . ?
In1 S4 2.853(2) 3_656 ?
P1 S1 1.988(3) . ?
P1 S2 2.060(3) . ?
P1 S3 2.068(3) . ?
P1 S4 2.074(3) 3_656 ?
P1 Cs2 4.2400(19) 3_656 ?
P1 Cs1 4.2415(19) 1_556 ?
P2 S6 1.962(3) 3_656 ?
P2 S7 2.063(3) 1_655 ?
P2 S5 2.061(3) 4_665 ?
P2 P2 2.237(4) 3_756 ?
S1 Cs1 3.506(2) 1_556 ?
S1 Cs2 3.543(2) 1_656 ?
S1 Cs2 3.648(2) 3_656 ?
S1 Cs1 3.678(2) 3_656 ?
S2 Cs1 3.5760(19) 1_556 ?
S2 Cs2 3.658(2) 4_666 ?
S3 In1 2.5336(19) 3_656 ?
S3 Cs2 3.510(2) 4_666 ?
S3 Cs2 3.5230(19) 1_656 ?
S4 P1 2.074(3) 3_656 ?
S4 In1 2.853(2) 3_656 ?
S4 Cs2 3.912(2) 4_666 ?
S5 P2 2.061(3) 4_566 ?
S5 In1 2.562(2) 2_556 ?
S5 Cs1 3.594(2) 1_556 ?
S5 Cs1 3.6991(19) 4_566 ?
S6 P2 1.962(3) 3_656 ?
S6 Cs1 3.517(2) 4_566 ?
S6 Cs2 3.688(2) 1_556 ?
S6 Cs1 3.732(2) 1_556 ?
S7 P2 2.063(3) 1_455 ?
S7 Cs1 3.801(2) 4_566 ?

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
S1 Cs1 S6 109.32(5) 1_554 4_665 ?
S1 Cs1 S2 56.62(4) 1_554 1_554 ?
S6 Cs1 S2 123.06(5) 4_665 1_554 ?
S1 Cs1 S5 128.07(5) 1_554 1_554 ?
S6 Cs1 S5 65.88(5) 4_665 1_554 ?
S2 Cs1 S5 82.07(4) 1_554 1_554 ?
S1 Cs1 S1 101.15(4) 1_554 3_656 ?
S6 Cs1 S1 133.60(5) 4_665 3_656 ?
S2 Cs1 S1 102.77(4) 1_554 3_656 ?
S5 Cs1 S1 119.04(4) 1_554 3_656 ?
S1 Cs1 S5 69.14(4) 1_554 4_665 ?
S6 Cs1 S5 69.88(5) 4_665 4_665 ?
S2 Cs1 S5 125.62(4) 1_554 4_665 ?
S5 Cs1 S5 135.72(4) 1_554 4_665 ?
S1 Cs1 S5 90.33(4) 3_656 4_665 ?
S1 Cs1 S6 112.25(5) 1_554 1_554 ?
S6 Cs1 S6 131.15(5) 4_665 1_554 ?
S2 Cs1 S6 65.50(4) 1_554 1_554 ?
S5 Cs1 S6 68.71(5) 1_554 1_554 ?
S1 Cs1 S6 59.81(5) 3_656 1_554 ?
S5 Cs1 S6 150.09(5) 4_665 1_554 ?
S1 Cs1 S7 78.18(5) 1_554 4_665 ?
S6 Cs1 S7 62.41(5) 4_665 4_665 ?
S2 Cs1 S7 60.70(4) 1_554 4_665 ?
S5 Cs1 S7 52.99(4) 1_554 4_665 ?
S1 Cs1 S7 160.99(4) 3_656 4_665 ?
S5 Cs1 S7 106.82(4) 4_665 4_665 ?
S6 Cs1 S7 102.53(5) 1_554 4_665 ?
S1 Cs1 S4 117.95(5) 1_554 . ?
S6 Cs1 S4 82.24(4) 4_665 . ?
S2 Cs1 S4 154.69(4) 1_554 . ?
S5 Cs1 S4 112.58(4) 1_554 . ?
S1 Cs1 S4 52.35(4) 3_656 . ?
S5 Cs1 S4 58.28(4) 4_665 . ?
S6 Cs1 S4 99.57(4) 1_554 . ?
S7 Cs1 S4 144.61(4) 4_665 . ?
S1 Cs1 P1 27.70(4) 1_554 1_554 ?
S6 Cs1 P1 121.12(4) 4_665 1_554 ?
S2 Cs1 P1 28.99(4) 1_554 1_554 ?
S5 Cs1 P1 107.14(4) 1_554 1_554 ?
S1 Cs1 P1 102.10(4) 3_656 1_554 ?
S5 Cs1 P1 96.84(4) 4_665 1_554 ?
S6 Cs1 P1 88.55(4) 1_554 1_554 ?
S7 Cs1 P1 68.40(4) 4_665 1_554 ?
S4 Cs1 P1 139.73(4) . 1_554 ?
S1 Cs1 Cs1 52.24(4) 1_554 3_655 ?
S6 Cs1 Cs1 144.08(4) 4_665 3_655 ?
S2 Cs1 Cs1 75.85(3) 1_554 3_655 ?
S5 Cs1 Cs1 149.86(4) 1_554 3_655 ?
S1 Cs1 Cs1 48.91(3) 3_656 3_655 ?
S5 Cs1 Cs1 74.41(4) 4_665 3_655 ?
S6 Cs1 Cs1 83.44(4) 1_554 3_655 ?
S7 Cs1 Cs1 127.19(4) 4_665 3_655 ?
S4 Cs1 Cs1 82.40(3) . 3_655 ?
P1 Cs1 Cs1 59.26(3) 1_554 3_655 ?
S1 Cs1 Cs2 151.38(4) 1_554 . ?
S6 Cs1 Cs2 97.23(4) 4_665 . ?
S2 Cs1 Cs2 116.82(3) 1_554 . ?
S5 Cs1 Cs2 72.28(3) 1_554 . ?
S1 Cs1 Cs2 51.07(3) 3_656 . ?
S5 Cs1 Cs2 112.33(3) 4_665 . ?
S6 Cs1 Cs2 51.51(3) 1_554 . ?
S7 Cs1 Cs2 125.27(3) 4_665 . ?
S4 Cs1 Cs2 54.16(3) . . ?
P1 Cs1 Cs2 138.34(3) 1_554 . ?
Cs1 Cs1 Cs2 99.672(17) 3_655 . ?
S3 Cs2 S3 130.66(4) 4_565 1_454 ?
S3 Cs2 S1 136.91(5) 4_565 1_454 ?
S3 Cs2 S1 56.29(4) 1_454 1_454 ?
S3 Cs2 S7 83.74(5) 4_565 . ?
S3 Cs2 S7 128.58(4) 1_454 . ?
S1 Cs2 S7 72.48(4) 1_454 . ?
S3 Cs2 S1 110.95(4) 4_565 3_656 ?
S3 Cs2 S1 101.26(5) 1_454 3_656 ?
S1 Cs2 S1 107.46(4) 1_454 3_656 ?
S7 Cs2 S1 97.53(5) . 3_656 ?
S3 Cs2 S2 56.27(4) 4_565 4_565 ?
S3 Cs2 S2 102.79(4) 1_454 4_565 ?
S1 Cs2 S2 80.72(5) 1_454 4_565 ?
S7 Cs2 S2 61.68(4) . 4_565 ?
S1 Cs2 S2 154.98(4) 3_656 4_565 ?
S3 Cs2 S6 104.73(5) 4_565 1_554 ?
S3 Cs2 S6 60.55(4) 1_454 1_554 ?
S1 Cs2 S6 110.76(5) 1_454 1_554 ?
S7 Cs2 S6 157.94(5) . 1_554 ?
S1 Cs2 S6 60.47(5) 3_656 1_554 ?
S2 Cs2 S6 139.84(5) 4_565 1_554 ?
S3 Cs2 S4 61.99(4) 4_565 4_565 ?
S3 Cs2 S4 69.02(4) 1_454 4_565 ?
S1 Cs2 S4 99.99(5) 1_454 4_565 ?
S7 Cs2 S4 120.53(5) . 4_565 ?
S1 Cs2 S4 138.43(5) 3_656 4_565 ?
S2 Cs2 S4 58.91(4) 4_565 4_565 ?
S6 Cs2 S4 81.00(5) 1_554 4_565 ?
S3 Cs2 S4 68.95(4) 4_565 . ?
S3 Cs2 S4 154.16(5) 1_454 . ?
S1 Cs2 S4 124.59(5) 1_454 . ?
S7 Cs2 S4 62.33(4) . . ?
S1 Cs2 S4 52.93(4) 3_656 . ?
S2 Cs2 S4 102.69(4) 4_565 . ?
S6 Cs2 S4 101.20(4) 1_554 . ?
S4 Cs2 S4 129.52(4) 4_565 . ?
S3 Cs2 P1 96.98(4) 4_565 3_656 ?
S3 Cs2 P1 125.93(4) 1_454 3_656 ?
S1 Cs2 P1 108.40(5) 1_454 3_656 ?
S7 Cs2 P1 71.76(4) . 3_656 ?
S1 Cs2 P1 27.92(4) 3_656 3_656 ?
S2 Cs2 P1 127.26(4) 4_565 3_656 ?
S6 Cs2 P1 86.85(4) 1_554 3_656 ?
S4 Cs2 P1 151.53(4) 4_565 3_656 ?
S4 Cs2 P1 29.10(4) . 3_656 ?
S3 Cs2 Cs2 156.16(4) 4_565 3 ?
S3 Cs2 Cs2 72.86(4) 1_454 3 ?
S1 Cs2 Cs2 54.87(4) 1_454 3 ?
S7 Cs2 Cs2 82.05(4) . 3 ?
S1 Cs2 Cs2 52.59(4) 3_656 3 ?
S2 Cs2 Cs2 129.99(4) 4_565 3 ?
S6 Cs2 Cs2 82.68(4) 1_554 3 ?
S4 Cs2 Cs2 141.80(3) 4_565 3 ?
S4 Cs2 Cs2 87.48(3) . 3 ?
P1 Cs2 Cs2 60.35(3) 3_656 3 ?
S3 Cs2 Cs1 66.48(3) 4_565 . ?
S3 Cs2 Cs1 112.55(3) 1_454 . ?
S1 Cs2 Cs1 156.58(4) 1_454 . ?
S7 Cs2 Cs1 116.64(3) . . ?
S1 Cs2 Cs1 51.65(3) 3_656 . ?
S2 Cs2 Cs1 122.70(3) 4_565 . ?
S6 Cs2 Cs1 52.38(3) 1_554 . ?
S4 Cs2 Cs1 93.41(3) 4_565 . ?
S4 Cs2 Cs1 55.11(3) . . ?
P1 Cs2 Cs1 59.18(3) 3_656 . ?
Cs2 Cs2 Cs1 103.423(19) 3 . ?
S2 In1 S3 159.59(6) . 3_656 ?
S2 In1 S5 98.53(7) . 2_546 ?
S3 In1 S5 95.89(7) 3_656 2_546 ?
S2 In1 S7 95.14(7) . . ?
S3 In1 S7 96.89(7) 3_656 . ?
S5 In1 S7 98.64(6) 2_546 . ?
S2 In1 S4 88.07(6) . . ?
S3 In1 S4 74.99(6) 3_656 . ?
S5 In1 S4 166.34(6) 2_546 . ?
S7 In1 S4 92.62(6) . . ?
S2 In1 S4 75.71(6) . 3_656 ?
S3 In1 S4 90.68(6) 3_656 3_656 ?
S5 In1 S4 87.32(6) 2_546 3_656 ?
S7 In1 S4 169.80(6) . 3_656 ?
S4 In1 S4 82.71(6) . 3_656 ?
S1 P1 S2 112.17(11) . . ?
S1 P1 S3 110.54(11) . . ?
S2 P1 S3 110.07(11) . . ?
S1 P1 S4 112.92(12) . 3_656 ?
S2 P1 S4 106.26(11) . 3_656 ?
S3 P1 S4 104.54(11) . 3_656 ?
S1 P1 Cs2 59.24(8) . 3_656 ?
S2 P1 Cs2 161.79(9) . 3_656 ?
S3 P1 Cs2 88.13(8) . 3_656 ?
S4 P1 Cs2 67.10(7) 3_656 3_656 ?
S1 P1 Cs1 55.09(7) . 1_556 ?
S2 P1 Cs1 57.28(7) . 1_556 ?
S3 P1 Cs1 132.58(9) . 1_556 ?
S4 P1 Cs1 122.83(9) 3_656 1_556 ?
Cs2 P1 Cs1 110.85(4) 3_656 1_556 ?
S6 P2 S7 117.18(12) 3_656 1_655 ?
S6 P2 S5 115.19(12) 3_656 4_665 ?
S7 P2 S5 106.49(12) 1_655 4_665 ?
S6 P2 P2 110.76(15) 3_656 3_756 ?
S7 P2 P2 101.93(13) 1_655 3_756 ?
S5 P2 P2 103.69(13) 4_665 3_756 ?
P1 S1 Cs1 97.21(8) . 1_556 ?
P1 S1 Cs2 97.04(9) . 1_656 ?
Cs1 S1 Cs2 128.39(7) 1_556 1_656 ?
P1 S1 Cs2 92.84(9) . 3_656 ?
Cs1 S1 Cs2 154.93(7) 1_556 3_656 ?
Cs2 S1 Cs2 72.54(4) 1_656 3_656 ?
P1 S1 Cs1 96.10(9) . 3_656 ?
Cs1 S1 Cs1 78.85(4) 1_556 3_656 ?
Cs2 S1 Cs1 147.54(6) 1_656 3_656 ?
Cs2 S1 Cs1 77.28(5) 3_656 3_656 ?
P1 S2 In1 93.32(9) . . ?
P1 S2 Cs1 93.73(8) . 1_556 ?
In1 S2 Cs1 126.40(7) . 1_556 ?
P1 S2 Cs2 94.43(8) . 4_666 ?
In1 S2 Cs2 110.95(6) . 4_666 ?
Cs1 S2 Cs2 121.31(5) 1_556 4_666 ?
P1 S3 In1 93.42(9) . 3_656 ?
P1 S3 Cs2 98.70(8) . 4_666 ?
In1 S3 Cs2 107.00(6) 3_656 4_666 ?
P1 S3 Cs2 96.09(8) . 1_656 ?
In1 S3 Cs2 131.82(7) 3_656 1_656 ?
Cs2 S3 Cs2 117.92(6) 4_666 1_656 ?
P1 S4 In1 85.04(8) 3_656 . ?
P1 S4 In1 83.98(8) 3_656 3_656 ?
In1 S4 In1 97.29(6) . 3_656 ?
P1 S4 Cs2 174.77(9) 3_656 4_666 ?
In1 S4 Cs2 97.75(5) . 4_666 ?
In1 S4 Cs2 91.27(5) 3_656 4_666 ?
P1 S4 Cs2 83.80(7) 3_656 . ?
In1 S4 Cs2 92.57(5) . . ?
In1 S4 Cs2 163.55(7) 3_656 . ?
Cs2 S4 Cs2 100.44(4) 4_666 . ?
P1 S4 Cs1 86.26(8) 3_656 . ?
In1 S4 Cs1 161.91(6) . . ?
In1 S4 Cs1 97.53(5) 3_656 . ?
Cs2 S4 Cs1 92.23(4) 4_666 . ?
Cs2 S4 Cs1 70.72(3) . . ?
P2 S5 In1 98.38(9) 4_566 2_556 ?
P2 S5 Cs1 96.75(8) 4_566 1_556 ?
In1 S5 Cs1 116.63(7) 2_556 1_556 ?
P2 S5 Cs1 126.42(9) 4_566 4_566 ?
In1 S5 Cs1 110.57(6) 2_556 4_566 ?
Cs1 S5 Cs1 108.05(5) 1_556 4_566 ?
P2 S6 Cs1 114.18(10) 3_656 4_566 ?
P2 S6 Cs2 124.52(10) 3_656 1_556 ?
Cs1 S6 Cs2 104.15(6) 4_566 1_556 ?
P2 S6 Cs1 122.59(10) 3_656 1_556 ?
Cs1 S6 Cs1 108.98(6) 4_566 1_556 ?
Cs2 S6 Cs1 76.11(4) 1_556 1_556 ?
P2 S7 In1 97.34(9) 1_455 . ?
P2 S7 Cs2 120.72(10) 1_455 . ?
In1 S7 Cs2 104.61(6) . . ?
P2 S7 Cs1 90.73(8) 1_455 4_566 ?
In1 S7 Cs1 126.14(7) . 4_566 ?
Cs2 S7 Cs1 116.30(6) . 4_566 ?

_refine_diff_density_max         2.740
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.171

_shelxl_version_number           2013-2

