# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_cs-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2391556'
loop_
_audit_author_name
_audit_author_address
'Yue Wang'
;Minjiang Teachers College
China
;
_audit_update_record             
;
2024-10-17 deposited with the CCDC.	2025-04-11 downloaded from the CCDC.
;
_audit_creation_date             2024-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ga2 Ge6 S16, 2(Cs)'
_chemical_formula_sum            'Cs Ga Ge3 S8'
_chemical_formula_weight         676.8800
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs Ga S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.3479(4)
_cell_length_b                   16.2352(8)
_cell_length_c                   6.8246(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.902(5)
_cell_angle_gamma                90
_cell_volume                     699.61(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3364
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.6640
_cell_measurement_theta_min      3.2230
_shelx_estimated_absorpt_T_max   0.352
_shelx_estimated_absorpt_T_min   0.250
_exptl_absorpt_coefficient_mu    12.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6496
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.781
_diffrn_reflns_theta_min         2.509
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  64.00   0.50    0.61    --   -5.57  77.00  20.00  182
  2  ω    -68.00 -41.00   0.50    0.61    --   -5.57 -77.00-105.00   54
  3  ω    -17.00  28.00   0.50    0.61    --   -5.57 -99.00-150.00   90
  4  ω    -35.00  16.00   0.50    0.61    --   -5.57 -77.00-105.00  102
  5  ω     -8.00  28.00   0.50    0.61    --   -5.57 -99.00  90.00   72
  6  ω    -18.00  24.00   0.50    0.61    --   -5.57 -99.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0802469000
_diffrn_orient_matrix_UB_12      0.0267302000
_diffrn_orient_matrix_UB_13      0.0275494000
_diffrn_orient_matrix_UB_21      -0.0781661000
_diffrn_orient_matrix_UB_22      -0.0249615000
_diffrn_orient_matrix_UB_23      -0.0527432000
_diffrn_orient_matrix_UB_31      -0.0082194000
_diffrn_orient_matrix_UB_32      -0.0238902000
_diffrn_orient_matrix_UB_33      0.0859088000
_diffrn_oxdiff_digest_frames     
;
01d0526b281fa21ff13add85ffddf42d380058463fb
;
_diffrn_oxdiff_digest_hkl        
;
011995acea5120238d44f695af14fc4f0af14d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1397
_reflns_number_total             1736
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.544
_refine_diff_density_min         -2.186
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.049
_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)+(0.0888P)²+4.8030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1489
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Ga1, Ge1}
{Ga2, Ge2}
2. Uiso/Uaniso restraints and constraints
Uanis(Ge1) = Uanis(Ga1)
Uanis(Ga1) = Uanis(Ge1)
Uanis(Ga2) = Uanis(Ge2)
3. Others
 Fixed Sof: Ge1(0.75) Ge2(0.75) Ga1(0.25) Ga2(0.25) Cs1(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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
Ge1 Ge 0.06243(12) 0.41933(4) 0.92579(10) 0.0196(2) Uani 0.75 1 d . . P A 4
Ge2 Ge -0.07340(13) 0.26598(5) 0.59398(10) 0.0206(2) Uani 0.75 1 d . . P A 6
S4 S 0.2480(3) 0.53549(11) 0.9870(3) 0.0241(4) Uani 1 1 d . . . . .
S3 S 0.2067(3) 0.31734(11) 1.1088(3) 0.0239(4) Uani 1 1 d . . . . .
S2 S -0.2944(3) 0.24944(12) 0.8234(2) 0.0260(4) Uani 1 1 d . . . . .
S1 S 0.0483(4) 0.39522(11) 0.6048(3) 0.0291(5) Uani 1 1 d . . . . .
Ga1 Ga 0.06243(12) 0.41933(4) 0.92579(10) 0.0196(2) Uani 0.25 1 d . . P A 3
Ga2 Ga -0.07340(13) 0.26598(5) 0.59398(10) 0.0206(2) Uani 0.25 1 d . . P A 5
Cs1 Cs 0.5094(4) 0.47775(11) 0.4831(4) 0.0615(7) Uani 0.5 1 d . . P A 7

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
Ge1 0.0266(5) 0.0182(4) 0.0138(4) -0.0017(2) 0.0005(3) 0.0030(3)
Ge2 0.0282(5) 0.0243(4) 0.0090(3) -0.0004(2) 0.0010(3) -0.0002(3)
S4 0.0227(9) 0.0231(8) 0.0263(9) -0.0031(6) 0.0013(7) 0.0023(6)
S3 0.0236(9) 0.0264(9) 0.0209(8) 0.0023(6) -0.0016(7) 0.0028(7)
S2 0.0248(10) 0.0424(10) 0.0105(7) 0.0001(6) 0.0004(6) -0.0016(8)
S1 0.0496(13) 0.0238(9) 0.0143(8) -0.0011(6) 0.0048(8) -0.0032(8)
Ga1 0.0266(5) 0.0182(4) 0.0138(4) -0.0017(2) 0.0005(3) 0.0030(3)
Ga2 0.0282(5) 0.0243(4) 0.0090(3) -0.0004(2) 0.0010(3) -0.0002(3)
Cs1 0.0432(8) 0.101(2) 0.0394(10) 0.0139(13) 0.0016(6) -0.0125(14)

_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
Ge1 S4 2.240(2) 3_567 ?
Ge1 S4 2.2399(19) . ?
Ge1 S3 2.2149(18) . ?
Ge1 S1 2.2179(18) . ?
Ge2 S3 2.228(2) 4_565 ?
Ge2 S2 2.2234(19) . ?
Ge2 S2 2.2154(19) 4_565 ?
Ge2 S1 2.235(2) . ?
S4 Ge1 2.240(2) 3_567 ?
S4 Ga1 2.2399(19) . ?
S4 Ga1 2.240(2) 3_567 ?
S4 Cs1 4.078(3) . ?
S4 Cs1 3.705(3) 3_666 ?
S4 Cs1 3.734(3) 1_556 ?
S4 Cs1 3.788(3) 3_667 ?
S3 Ge2 2.228(2) 4_566 ?
S3 Ga1 2.2149(18) . ?
S3 Ga2 2.228(2) 4_566 ?
S3 Cs1 3.999(3) 1_556 ?
S2 Ge2 2.2153(18) 4_566 ?
S2 Ga2 2.2234(19) . ?
S2 Ga2 2.2153(18) 4_566 ?
S2 Cs1 4.077(3) 4_466 ?
S1 Ga1 2.2179(18) . ?
S1 Ga2 2.235(2) . ?
S1 Cs1 3.584(3) 3_666 ?
S1 Cs1 4.088(3) 3_566 ?
S1 Cs1 3.688(3) 1_455 ?
S1 Cs1 3.399(4) . ?
Ga1 S4 2.240(2) 3_567 ?
Ga1 Ga1 2.9464(14) 3_567 ?
Ga2 S3 2.228(2) 4_565 ?
Ga2 S2 2.2154(19) 4_565 ?
Cs1 S4 3.788(3) 3_667 ?
Cs1 S4 3.734(3) 1_554 ?
Cs1 S4 3.705(3) 3_666 ?
Cs1 S3 3.999(3) 1_554 ?
Cs1 S2 4.077(3) 4_665 ?
Cs1 S1 4.088(3) 3_566 ?
Cs1 S1 3.688(3) 1_655 ?
Cs1 S1 3.584(3) 3_666 ?
Cs1 Cs1 0.771(3) 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
S4 Ge1 S4 97.75(7) 3_567 . ?
S3 Ge1 S4 110.20(7) . . ?
S3 Ge1 S4 114.77(8) . 3_567 ?
S3 Ge1 S1 113.42(7) . . ?
S1 Ge1 S4 111.90(8) . 3_567 ?
S1 Ge1 S4 107.44(8) . . ?
S3 Ge2 S1 107.27(8) 4_565 . ?
S2 Ge2 S3 113.79(7) 4_565 4_565 ?
S2 Ge2 S3 116.94(8) . 4_565 ?
S2 Ge2 S2 100.49(8) 4_565 . ?
S2 Ge2 S1 109.34(8) . . ?
S2 Ge2 S1 108.71(8) 4_565 . ?
Ge1 S4 Ge1 82.26(7) 3_567 . ?
Ga1 S4 Ga1 82.26(7) 3_567 . ?
Cs1 S4 Cs1 125.81(6) 3_666 1_556 ?
Cs1 S4 Cs1 121.70(8) 1_556 . ?
Cs1 S4 Cs1 9.96(6) 3_666 . ?
Cs1 S4 Cs1 131.21(9) 3_666 3_667 ?
Cs1 S4 Cs1 129.13(6) 3_667 . ?
Cs1 S4 Cs1 11.74(5) 1_556 3_667 ?
Ge2 S2 Ge2 102.08(8) 4_566 . ?
Ga2 S2 Ga2 102.08(8) 4_566 . ?
Cs1 S1 Cs1 111.51(7) 3_666 3_566 ?
Cs1 S1 Cs1 118.54(7) 3_666 1_455 ?
Cs1 S1 Cs1 12.31(6) . 3_666 ?
Cs1 S1 Cs1 9.75(6) 1_455 3_566 ?
Cs1 S1 Cs1 127.15(9) . 1_455 ?
Cs1 S1 Cs1 121.32(6) . 3_566 ?
S4 Ga1 S4 97.75(7) 3_567 . ?
S4 Ga1 Ga1 48.87(5) . 3_567 ?
S4 Ga1 Ga1 48.88(5) 3_567 3_567 ?
S3 Ga1 S4 114.77(8) . 3_567 ?
S3 Ga1 S4 110.20(7) . . ?
S3 Ga1 S1 113.42(7) . . ?
S3 Ga1 Ga1 125.52(6) . 3_567 ?
S1 Ga1 S4 111.90(8) . 3_567 ?
S1 Ga1 S4 107.44(8) . . ?
S1 Ga1 Ga1 120.76(6) . 3_567 ?
S3 Ga2 S1 107.27(8) 4_565 . ?
S2 Ga2 S3 113.79(7) 4_565 4_565 ?
S2 Ga2 S3 116.94(8) . 4_565 ?
S2 Ga2 S2 100.49(8) 4_565 . ?
S2 Ga2 S1 108.71(8) 4_565 . ?
S2 Ga2 S1 109.34(8) . . ?
S4 Cs1 S4 131.21(9) 3_666 3_667 ?
S4 Cs1 S4 50.87(6) 3_667 . ?
S4 Cs1 S4 170.04(6) 3_666 . ?
S4 Cs1 S4 121.70(8) 1_554 . ?
S4 Cs1 S4 54.19(6) 3_666 1_554 ?
S4 Cs1 S4 168.26(5) 1_554 3_667 ?
S4 Cs1 S3 56.27(5) 1_554 1_554 ?
S4 Cs1 S3 67.93(5) 3_666 1_554 ?
S4 Cs1 S3 133.97(7) 3_667 1_554 ?
S4 Cs1 S2 63.28(5) 3_666 4_665 ?
S4 Cs1 S2 95.98(6) 1_554 4_665 ?
S4 Cs1 S2 95.65(6) 3_667 4_665 ?
S4 Cs1 S1 56.14(5) 1_554 3_566 ?
S4 Cs1 S1 109.45(7) 3_666 3_566 ?
S4 Cs1 S1 115.45(6) 3_667 3_566 ?
S4 Cs1 S1 65.57(5) . 3_566 ?
S3 Cs1 S4 118.55(7) 1_554 . ?
S3 Cs1 S2 51.68(4) 1_554 4_665 ?
S3 Cs1 S1 83.27(6) 1_554 3_566 ?
S2 Cs1 S4 126.54(7) 4_665 . ?
S2 Cs1 S1 134.50(7) 4_665 3_566 ?
S1 Cs1 S4 86.78(7) 3_666 3_667 ?
S1 Cs1 S4 73.46(6) 1_655 3_666 ?
S1 Cs1 S4 89.22(7) 3_666 1_554 ?
S1 Cs1 S4 91.16(7) . 3_667 ?
S1 Cs1 S4 59.05(6) 3_666 3_666 ?
S1 Cs1 S4 127.65(8) 1_655 1_554 ?
S1 Cs1 S4 113.75(6) 3_666 . ?
S1 Cs1 S4 90.40(7) . 1_554 ?
S1 Cs1 S4 110.00(7) 1_655 . ?
S1 Cs1 S4 129.33(8) . 3_666 ?
S1 Cs1 S4 56.58(6) . . ?
S1 Cs1 S4 59.19(6) 1_655 3_667 ?
S1 Cs1 S3 126.95(8) 3_666 1_554 ?
S1 Cs1 S3 61.97(6) . 1_554 ?
S1 Cs1 S3 106.31(6) 1_655 1_554 ?
S1 Cs1 S2 55.23(5) 1_655 4_665 ?
S1 Cs1 S2 102.10(7) 3_666 4_665 ?
S1 Cs1 S2 90.18(6) . 4_665 ?
S1 Cs1 S1 61.46(7) 3_666 1_655 ?
S1 Cs1 S1 167.69(6) . 3_666 ?
S1 Cs1 S1 127.15(9) . 1_655 ?
S1 Cs1 S1 170.25(6) 1_655 3_566 ?
S1 Cs1 S1 111.51(7) 3_666 3_566 ?
S1 Cs1 S1 58.68(6) . 3_566 ?
Cs1 Cs1 S4 80.1(4) 3_666 3_667 ?
Cs1 Cs1 S4 113.8(4) 3_666 3_666 ?
Cs1 Cs1 S4 88.1(4) 3_666 1_554 ?
Cs1 Cs1 S4 56.2(4) 3_666 . ?
Cs1 Cs1 S3 136.2(4) 3_666 1_554 ?
Cs1 Cs1 S2 171.1(4) 3_666 4_665 ?
Cs1 Cs1 S1 116.2(4) 3_666 1_655 ?
Cs1 Cs1 S1 97.6(4) 3_666 . ?
Cs1 Cs1 S1 70.0(4) 3_666 3_666 ?
Cs1 Cs1 S1 54.1(4) 3_666 3_566 ?

_iucr_refine_instructions_details 
;

    cs-1_auto.res created by SHELXL-2014/7

TITL CS-1_auto in P21/c #14
REM reset to P21/c #14
CELL 0.71073 6.347891 16.235169 6.824602 90 95.9021 90
ZERR 2 0.000389 0.000785 0.000321 0 0.005 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC Cs Ga Ge S
UNIT 2 2 6 16
EADP Ge1 Ga1
EADP Ga1 Ge1
EADP Ga2 Ge2
EXYZ Ga1 Ge1
EXYZ Ga2 Ge2
 
L.S. 40
PLAN  5
TEMP -123
SIZE 0.11*0.13*0.16
fmap 2
acta
OMIT 0 1 1
REM <olex2.extras>
REM <HklSrc "%.\\CS-1_auto.hkl">
REM </olex2.extras>
 
WGHT    0.088800    4.803000
FVAR       1.85535
PART 4
GE1   3    0.062429    0.419326    0.925789    10.75000    0.02664    0.01817 =
         0.01380   -0.00169    0.00048    0.00300
PART 0
PART 6
GE2   3   -0.073399    0.265976    0.593982    10.75000    0.02819    0.02430 =
         0.00903   -0.00041    0.00104   -0.00017
PART 0
S4    4    0.247969    0.535487    0.986978    11.00000    0.02267    0.02310 =
         0.02627   -0.00314    0.00132    0.00228
S3    4    0.206704    0.317335    1.108829    11.00000    0.02361    0.02637 =
         0.02095    0.00233   -0.00161    0.00276
S2    4   -0.294398    0.249436    0.823405    11.00000    0.02476    0.04242 =
         0.01046    0.00014    0.00037   -0.00156
S1    4    0.048313    0.395217    0.604819    11.00000    0.04960    0.02377 =
         0.01428   -0.00108    0.00476   -0.00323
PART 3
GA1   2    0.062429    0.419326    0.925789    10.25000    0.02664    0.01817 =
         0.01380   -0.00169    0.00048    0.00300
PART 0
PART 5
GA2   2   -0.073399    0.265976    0.593982    10.25000    0.02819    0.02430 =
         0.00903   -0.00041    0.00104   -0.00017
PART 0
PART 7
CS1   1    0.509383    0.477752    0.483132    10.50000    0.04320    0.10129 =
         0.03940    0.01392    0.00155   -0.01246
HKLF 4
 
REM  CS-1_auto in P21/c #14
REM R1 =  0.0484 for    1397 Fo > 4sig(Fo)  and  0.0643 for all    1736 data
REM     64 parameters refined using      0 restraints
 
END  
     
WGHT      0.0888      4.8030 

REM Highest difference peak  1.544,  deepest hole -2.186,  1-sigma level  0.285
Q1    1   0.7986  0.4820  0.4219  11.00000  0.05    0.99
Q2    1   0.0980  0.2689  0.5976  11.00000  0.05    0.99
Q3    1   0.0734  0.5208  1.0389  11.00000  0.05    0.97
Q4    1   0.1933  0.5792  0.7710  11.00000  0.05    0.92
Q5    1  -0.1076  0.4227  0.9324  11.00000  0.05    0.92

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0484 for 1397 Fo > 4sig(Fo) and 0.0643 for all 6634 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 1.54, deepest hole -2.19
  REM Mean Shift 0, Max Shift 0.000.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0643
  REM R1_gt = 0.0484
  REM wR_ref = 0.1489
  REM GOOF = 1.049
  REM Shift_max = 0.000
  REM Shift_mean = 0
  REM Reflections_all = 6634
  REM Reflections_gt = 1397
  REM Parameters = n/a
  REM Hole = -2.19
  REM Peak = 1.54
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.747
_oxdiff_exptl_absorpt_empirical_full_min 0.737
