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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LTCF-1
_database_code_depnum_ccdc_archive 'CCDC 2282056'
loop_
_audit_author_name
_audit_author_address
'Chaozhuang Xue'
;Liaocheng University
China
;
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2023-09-13 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            'C84 H156 In0 N24 S42 Sn18'
_chemical_formula_weight         4985.26

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'
N N 0.0061 0.0033 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.567(3)
_cell_length_b                   26.567(3)
_cell_length_c                   24.254(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14825(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6431
_cell_measurement_theta_min      2.462
_cell_measurement_theta_max      28.6765

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_F_000             4800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.806
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24038
_diffrn_reflns_av_unetI/netI     0.1405
_diffrn_reflns_av_R_equivalents  0.1764
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_full        25.015
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5835
_reflns_number_gt                3589
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2000P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0071(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5835
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2645
_refine_ls_R_factor_gt           0.2263
_refine_ls_wR_factor_ref         0.5409
_refine_ls_wR_factor_gt          0.5235
_refine_ls_goodness_of_fit_ref   1.994
_refine_ls_restrained_S_all      1.994
_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
Sn1 Sn 0.29525(12) 0.09844(10) -0.00281(12) 0.0594(10) Uani 1 1 d . . . . .
Sn2 Sn 0.42498(10) 0.23824(12) 0.00198(12) 0.0563(10) Uani 1 1 d . . . . .
S5 S 0.3359(3) 0.1906(3) -0.0637(4) 0.044(2) Uani 1 1 d . . . . .
Sn4 Sn 0.57739(11) 0.30409(13) 0.00289(13) 0.0623(11) Uani 1 1 d . . . . .
Sn3 Sn 0.28365(12) 0.22934(12) 0.00544(13) 0.0598(11) Uani 1 1 d . . . . .
S6 S 0.4983(4) 0.2778(5) -0.0688(4) 0.064(3) Uani 1 1 d . . . . .
S7 S 0.2443(7) 0.2587(7) -0.0657(5) 0.089(4) Uani 1 1 d . . . . .
S8 S 0.3923(4) 0.1410(4) 0.0369(5) 0.066(3) Uani 1 1 d . . . . .
S9 S 0.2308(4) 0.1296(4) 0.0393(5) 0.070(3) Uani 1 1 d . . . . .
S10 S 0.3799(5) 0.2905(4) 0.0432(6) 0.080(4) Uani 1 1 d . . . . .
S12 S 0.2352(6) 0.2642(8) 0.0764(5) 0.094(5) Uani 1 1 d . . . . .
S15 S 0.6008(5) 0.2331(5) -0.0356(4) 0.064(3) Uani 1 1 d . . . . .
S16 S 0.5078(4) 0.2806(5) 0.0726(4) 0.069(3) Uani 1 1 d . . . . .
S17 S 0.6667 0.3333 0.0699(7) 0.052(4) Uani 1 3 d S T P . .


_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
Sn1 S12 2.397(13) 11 ?
Sn1 S8 2.436(9) . ?
Sn1 S9 2.465(11) . ?
Sn1 S7 2.553(11) 11 ?
Sn1 S5 2.589(9) . ?
Sn2 S6 2.408(10) . ?
Sn2 S8 2.430(10) . ?
Sn2 S10 2.456(11) . ?
Sn2 S16 2.562(10) . ?
Sn2 S5 2.597(9) . ?
S5 Sn3 2.687(9) . ?
Sn4 S16 2.347(11) . ?
Sn4 S15 2.388(11) 3_665 ?
Sn4 S15 2.448(9) . ?
Sn4 S6 2.541(10) . ?
Sn4 S17 2.650(11) . ?
Sn3 S7 2.344(13) . ?
Sn3 S10 2.422(11) . ?
Sn3 S9 2.439(10) . ?
Sn3 S12 2.581(11) . ?
S7 Sn1 2.553(11) 12 ?
S12 Sn1 2.397(13) 12 ?
S15 Sn4 2.388(11) 2_655 ?
S17 Sn4 2.651(11) 2_655 ?
S17 Sn4 2.651(11) 3_665 ?

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
S12 Sn1 S8 121.9(5) 11 . ?
S12 Sn1 S9 122.5(5) 11 . ?
S8 Sn1 S9 115.6(4) . . ?
S12 Sn1 S7 88.7(4) 11 11 ?
S8 Sn1 S7 90.0(4) . 11 ?
S9 Sn1 S7 90.0(4) . 11 ?
S12 Sn1 S5 97.1(4) 11 . ?
S8 Sn1 S5 86.7(3) . . ?
S9 Sn1 S5 87.1(3) . . ?
S7 Sn1 S5 174.2(4) 11 . ?
S6 Sn2 S8 119.6(4) . . ?
S6 Sn2 S10 124.1(4) . . ?
S8 Sn2 S10 116.3(4) . . ?
S6 Sn2 S16 87.4(3) . . ?
S8 Sn2 S16 90.3(4) . . ?
S10 Sn2 S16 92.0(4) . . ?
S6 Sn2 S5 96.7(3) . . ?
S8 Sn2 S5 86.6(3) . . ?
S10 Sn2 S5 86.7(3) . . ?
S16 Sn2 S5 175.7(3) . . ?
Sn1 S5 Sn2 87.6(3) . . ?
Sn1 S5 Sn3 87.4(3) . . ?
Sn2 S5 Sn3 87.2(3) . . ?
S16 Sn4 S15 123.1(4) . 3_665 ?
S16 Sn4 S15 122.6(4) . . ?
S15 Sn4 S15 114.2(5) 3_665 . ?
S16 Sn4 S6 89.2(4) . . ?
S15 Sn4 S6 90.4(3) 3_665 . ?
S15 Sn4 S6 91.2(4) . . ?
S16 Sn4 S17 96.1(4) . . ?
S15 Sn4 S17 86.9(3) 3_665 . ?
S15 Sn4 S17 85.7(3) . . ?
S6 Sn4 S17 174.6(4) . . ?
S7 Sn3 S10 123.5(5) . . ?
S7 Sn3 S9 120.0(5) . . ?
S10 Sn3 S9 116.3(5) . . ?
S7 Sn3 S12 89.2(4) . . ?
S10 Sn3 S12 93.2(5) . . ?
S9 Sn3 S12 92.6(4) . . ?
S7 Sn3 S5 94.0(3) . . ?
S10 Sn3 S5 85.4(3) . . ?
S9 Sn3 S5 85.5(3) . . ?
S12 Sn3 S5 176.8(4) . . ?
Sn2 S6 Sn4 90.5(4) . . ?
Sn3 S7 Sn1 92.0(4) . 12 ?
Sn2 S8 Sn1 95.1(3) . . ?
Sn3 S9 Sn1 96.1(3) . . ?
Sn3 S10 Sn2 96.7(4) . . ?
Sn1 S12 Sn3 90.1(4) 12 . ?
Sn4 S15 Sn4 97.2(4) 2_655 . ?
Sn4 S16 Sn2 91.4(4) . . ?
Sn4 S17 Sn4 86.4(4) . 2_655 ?
Sn4 S17 Sn4 86.4(4) . 3_665 ?
Sn4 S17 Sn4 86.4(4) 2_655 3_665 ?

_refine_diff_density_max         9.168
_refine_diff_density_min         -3.367
_refine_diff_density_rms         0.947



####################################################################### 
# 
# 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_LTCF-3
_database_code_depnum_ccdc_archive 'CCDC 2282058'
loop_
_audit_author_name
_audit_author_address
'Chaozhuang Xue'
;Liaocheng University
China
;
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2023-09-13 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            'C36 H68 N8 S14 Sn6'
_chemical_formula_weight         1773.96

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'
N N 0.0061 0.0033 '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'
Sn Sn -0.6537 1.4246 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   22.723(2)
_cell_length_b                   13.5813(12)
_cell_length_c                   20.8292(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.695(2)
_cell_angle_gamma                90
_cell_volume                     6406.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3581
_cell_measurement_theta_min      2.4735
_cell_measurement_theta_max      27.331

_exptl_crystal_description       flake
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             3456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.792
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25433
_diffrn_reflns_av_unetI/netI     0.2324
_diffrn_reflns_av_R_equivalents  0.2476
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.792
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11300
_reflns_number_gt                6365
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2000P)²] 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         11300
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2303
_refine_ls_R_factor_gt           0.1866
_refine_ls_wR_factor_ref         0.4739
_refine_ls_wR_factor_gt          0.4534
_refine_ls_goodness_of_fit_ref   1.433
_refine_ls_restrained_S_all      1.433
_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
Sn1 Sn 0.46627(9) 0.06664(16) 0.26594(11) 0.0359(6) Uani 1 1 d . . . . .
Sn2 Sn 0.46717(9) 0.33209(16) 0.26765(11) 0.0358(6) Uani 1 1 d . . . . .
Sn4 Sn 0.17565(9) 0.19250(15) 0.30951(12) 0.0381(6) Uani 1 1 d . . . . .
S1 S 0.2504(4) 0.1951(7) 0.2267(6) 0.056(3) Uani 1 1 d . . . . .
S2 S 0.2615(4) 0.2013(7) 0.3957(4) 0.048(2) Uani 1 1 d . . . . .
S3 S 0.0954(3) 0.1812(6) 0.2070(4) 0.0361(19) Uani 1 1 d . . . . .
Sn3 Sn 0.33212(9) 0.19972(15) 0.30864(12) 0.0383(6) Uani 1 1 d . . . . .
S4 S 0.1225(3) 0.3436(7) 0.3408(4) 0.044(2) Uani 1 1 d . . . . .
S5 S 0.4677(3) 0.4360(6) 0.1694(4) 0.0360(18) Uani 1 1 d . . . . .
Sn5 Sn 0.04076(9) 0.04480(15) 0.26910(10) 0.0323(6) Uani 1 1 d . . . . .
S6 S 0.3884(4) 0.3499(7) 0.3447(5) 0.049(2) Uani 1 1 d . . . . .
Sn6 Sn 0.03230(9) 0.31179(14) 0.26623(11) 0.0332(6) Uani 1 1 d . . . . .
S7 S 0.1299(4) 0.0360(7) 0.3463(5) 0.051(2) Uani 1 1 d . . . . .
S8 S 0.5405(4) 0.1982(6) 0.2911(5) 0.049(2) Uani 1 1 d . . . . .
S9 S 0.3988(4) 0.2013(6) 0.2053(4) 0.041(2) Uani 1 1 d . . . . .
S10 S 0.0283(4) -0.0603(6) 0.1721(4) 0.0383(19) Uani 1 1 d . . . . .
S11 S 0.3879(4) 0.0488(8) 0.3429(5) 0.058(3) Uani 1 1 d . . . . .
S12 S -0.0328(3) 0.1742(5) 0.2926(4) 0.0337(18) Uani 1 1 d . . . . .
S13 S 0.0114(4) 0.4119(6) 0.1676(4) 0.042(2) Uani 1 1 d . . . . .
S14 S 0.4680(4) -0.0356(6) 0.1675(4) 0.043(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
Sn1 S14 2.479(9) . ?
Sn1 S8 2.483(9) . ?
Sn1 S11 2.503(10) . ?
Sn1 S5 2.623(8) 2_645 ?
Sn1 S9 2.640(9) . ?
Sn2 S5 2.487(8) . ?
Sn2 S8 2.487(9) . ?
Sn2 S6 2.513(9) . ?
Sn2 S14 2.625(8) 2_655 ?
Sn2 S9 2.631(9) . ?
Sn4 S4 2.494(9) . ?
Sn4 S7 2.513(9) . ?
Sn4 S1 2.518(11) . ?
Sn4 S2 2.543(9) . ?
Sn4 S3 2.696(9) . ?
S1 Sn3 2.417(10) . ?
S2 Sn3 2.517(9) . ?
S3 Sn5 2.628(8) . ?
S3 Sn6 2.648(8) . ?
Sn3 S11 2.484(10) . ?
Sn3 S6 2.491(9) . ?
Sn3 S9 2.733(9) . ?
S4 Sn6 2.506(8) . ?
S5 Sn1 2.623(8) 2_655 ?
Sn5 S10 2.471(8) . ?
Sn5 S7 2.483(8) . ?
Sn5 S12 2.501(7) . ?
Sn5 S13 2.580(7) 2_545 ?
Sn6 S12 2.472(8) . ?
Sn6 S13 2.477(8) . ?
Sn6 S10 2.617(8) 2 ?
S10 Sn6 2.617(8) 2_545 ?
S13 Sn5 2.580(7) 2 ?
S14 Sn2 2.625(8) 2_645 ?

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
S14 Sn1 S8 121.4(3) . . ?
S14 Sn1 S11 122.4(3) . . ?
S8 Sn1 S11 116.2(3) . . ?
S14 Sn1 S5 89.9(2) . 2_645 ?
S8 Sn1 S5 91.6(3) . 2_645 ?
S11 Sn1 S5 90.7(3) . 2_645 ?
S14 Sn1 S9 92.3(3) . . ?
S8 Sn1 S9 87.7(3) . . ?
S11 Sn1 S9 87.6(3) . . ?
S5 Sn1 S9 177.7(3) 2_645 . ?
S5 Sn2 S8 121.9(3) . . ?
S5 Sn2 S6 121.5(3) . . ?
S8 Sn2 S6 116.5(3) . . ?
S5 Sn2 S14 89.7(3) . 2_655 ?
S8 Sn2 S14 93.5(3) . 2_655 ?
S6 Sn2 S14 90.3(3) . 2_655 ?
S5 Sn2 S9 91.1(3) . . ?
S8 Sn2 S9 87.8(3) . . ?
S6 Sn2 S9 87.6(3) . . ?
S14 Sn2 S9 177.8(3) 2_655 . ?
S4 Sn4 S7 113.3(3) . . ?
S4 Sn4 S1 122.4(3) . . ?
S7 Sn4 S1 122.7(3) . . ?
S4 Sn4 S2 97.9(3) . . ?
S7 Sn4 S2 97.9(3) . . ?
S1 Sn4 S2 87.7(3) . . ?
S4 Sn4 S3 86.8(3) . . ?
S7 Sn4 S3 85.6(3) . . ?
S1 Sn4 S3 84.8(3) . . ?
S2 Sn4 S3 172.5(3) . . ?
Sn3 S1 Sn4 92.3(4) . . ?
Sn3 S2 Sn4 89.4(3) . . ?
Sn5 S3 Sn6 87.0(2) . . ?
Sn5 S3 Sn4 88.1(3) . . ?
Sn6 S3 Sn4 87.1(2) . . ?
S1 Sn3 S11 121.7(3) . . ?
S1 Sn3 S6 125.4(3) . . ?
S11 Sn3 S6 110.6(3) . . ?
S1 Sn3 S2 90.6(3) . . ?
S11 Sn3 S2 98.1(3) . . ?
S6 Sn3 S2 96.7(3) . . ?
S1 Sn3 S9 83.6(3) . . ?
S11 Sn3 S9 86.0(3) . . ?
S6 Sn3 S9 85.8(3) . . ?
S2 Sn3 S9 174.1(3) . . ?
Sn4 S4 Sn6 94.9(3) . . ?
Sn2 S5 Sn1 90.2(3) . 2_655 ?
S10 Sn5 S7 122.3(3) . . ?
S10 Sn5 S12 122.2(3) . . ?
S7 Sn5 S12 115.4(3) . . ?
S10 Sn5 S13 89.2(3) . 2_545 ?
S7 Sn5 S13 91.1(3) . 2_545 ?
S12 Sn5 S13 92.8(3) . 2_545 ?
S10 Sn5 S3 91.8(3) . . ?
S7 Sn5 S3 87.7(3) . . ?
S12 Sn5 S3 87.2(3) . . ?
S13 Sn5 S3 178.7(3) 2_545 . ?
Sn3 S6 Sn2 95.9(3) . . ?
S12 Sn6 S13 121.4(3) . . ?
S12 Sn6 S4 117.8(3) . . ?
S13 Sn6 S4 120.7(3) . . ?
S12 Sn6 S10 92.5(3) . 2 ?
S13 Sn6 S10 88.3(2) . 2 ?
S4 Sn6 S10 91.0(3) . 2 ?
S12 Sn6 S3 87.4(2) . . ?
S13 Sn6 S3 93.2(3) . . ?
S4 Sn6 S3 87.6(3) . . ?
S10 Sn6 S3 178.3(3) 2 . ?
Sn5 S7 Sn4 95.6(3) . . ?
Sn1 S8 Sn2 93.0(3) . . ?
Sn2 S9 Sn1 86.3(3) . . ?
Sn2 S9 Sn3 87.7(3) . . ?
Sn1 S9 Sn3 87.4(3) . . ?
Sn5 S10 Sn6 90.7(3) . 2_545 ?
Sn3 S11 Sn1 96.3(4) . . ?
Sn6 S12 Sn5 93.8(3) . . ?
Sn6 S13 Sn5 91.4(3) . 2 ?
Sn1 S14 Sn2 90.3(3) . 2_645 ?

_refine_diff_density_max         3.905
_refine_diff_density_min         -6.005
_refine_diff_density_rms         0.534



####################################################################### 
# 
# 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_LTCF-2
_database_code_depnum_ccdc_archive 'CCDC 2282057'
loop_
_audit_author_name
_audit_author_address
'Chaozhuang Xue'
;Liaocheng University
China
;
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2023-09-13 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            'C28 H52 N8 S14 Se0 Sn6'
_chemical_formula_weight         1661.75

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.3420(16)
_cell_length_b                   22.256(3)
_cell_length_c                   19.489(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.849(2)
_cell_angle_gamma                90
_cell_volume                     5784.0(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4901
_cell_measurement_theta_min      2.312
_cell_measurement_theta_max      27.766

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    3.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28435
_diffrn_reflns_av_unetI/netI     0.1805
_diffrn_reflns_av_R_equivalents  0.1896
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.040
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10208
_reflns_number_gt                5887
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2000P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10208
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2183
_refine_ls_R_factor_gt           0.1741
_refine_ls_wR_factor_ref         0.4487
_refine_ls_wR_factor_gt          0.4263
_refine_ls_goodness_of_fit_ref   1.456
_refine_ls_restrained_S_all      1.456
_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
Sn1 Sn 0.14834(15) 0.06048(10) 0.26860(11) 0.0379(6) Uani 1 1 d . . . . .
S1 S 0.5539(6) 0.0138(4) 0.3461(4) 0.044(2) Uani 1 1 d . . . . .
Sn2 Sn 0.41601(15) 0.07125(9) 0.27867(11) 0.0365(6) Uani 1 1 d . . . . .
S2 S 0.5124(6) 0.0683(4) 0.1789(4) 0.0430(19) Uani 1 1 d . . . . .
Sn3 Sn 0.26617(15) 0.20319(9) 0.31502(11) 0.0371(6) Uani 1 1 d . . . . .
S3 S 0.4264(6) 0.1582(4) 0.3576(4) 0.0440(19) Uani 1 1 d . . . . .
Sn4 Sn -0.08941(15) -0.01046(10) 0.23662(11) 0.0371(6) Uani 1 1 d . . . . .
S4 S 0.2707(5) 0.1278(4) 0.2086(4) 0.0375(18) Uani 1 1 d . . . . .
Sn5 Sn 0.24451(15) 0.35936(9) 0.30727(11) 0.0382(6) Uani 1 1 d . . . . .
S5 S 0.2908(6) -0.0075(4) 0.2965(5) 0.047(2) Uani 1 1 d . . . . .
Sn6 Sn 0.64470(15) 0.00110(10) 0.24301(11) 0.0366(6) Uani 1 1 d . . . . .
S6 S 0.1256(7) 0.1433(4) 0.3497(5) 0.050(2) Uani 1 1 d . . . . .
S11 S 0.0313(6) -0.0071(4) 0.3345(4) 0.046(2) Uani 1 1 d . . . . .
S10 S 0.0379(6) 0.0458(4) 0.1651(4) 0.0417(19) Uani 1 1 d . . . . .
S9 S 0.3937(6) 0.4185(4) 0.3390(5) 0.051(2) Uani 1 1 d . . . . .
S8 S 0.2650(6) 0.2854(4) 0.4030(4) 0.0422(19) Uani 1 1 d . . . . .
S7 S 0.2457(7) 0.2788(4) 0.2235(4) 0.044(2) Uani 1 1 d . . . . .
S14 S -0.0868(6) -0.0967(4) 0.1590(4) 0.043(2) Uani 1 1 d . . . . .
S13 S -0.2214(6) -0.0669(4) 0.3047(4) 0.0402(18) Uani 1 1 d . . . . .
S12 S -0.2205(7) 0.0663(4) 0.2090(4) 0.048(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
Sn1 S6 2.453(9) . ?
Sn1 S5 2.476(8) . ?
Sn1 S10 2.481(8) . ?
Sn1 S4 2.529(8) . ?
Sn1 S11 2.545(8) . ?
S1 Sn6 2.396(8) . ?
S1 Sn2 2.567(8) . ?
Sn2 S2 2.366(8) . ?
Sn2 S5 2.454(8) . ?
Sn2 S3 2.472(8) . ?
Sn2 S4 2.652(8) . ?
S2 Sn6 2.602(8) . ?
Sn3 S6 2.415(9) . ?
Sn3 S7 2.460(8) . ?
Sn3 S3 2.479(8) . ?
Sn3 S8 2.507(8) . ?
Sn3 S4 2.670(8) . ?
Sn4 S14 2.444(8) . ?
Sn4 S11 2.457(8) . ?
Sn4 S12 2.492(9) . ?
Sn4 S10 2.559(8) . ?
Sn4 S13 2.567(8) . ?
Sn5 S7 2.426(8) . ?
Sn5 S14 2.430(8) 2 ?
Sn5 S9 2.449(8) . ?
Sn5 S8 2.497(8) . ?
Sn5 S13 2.739(8) 2 ?
Sn6 S12 2.420(9) 1_655 ?
Sn6 S9 2.478(9) 2_645 ?
Sn6 S13 2.605(8) 1_655 ?
S9 Sn6 2.478(9) 2_655 ?
S14 Sn5 2.430(8) 2_545 ?
S13 Sn6 2.605(8) 1_455 ?
S13 Sn5 2.739(8) 2_545 ?
S12 Sn6 2.420(9) 1_455 ?

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
S6 Sn1 S5 115.3(3) . . ?
S6 Sn1 S10 122.7(3) . . ?
S5 Sn1 S10 122.0(3) . . ?
S6 Sn1 S4 87.0(3) . . ?
S5 Sn1 S4 87.8(3) . . ?
S10 Sn1 S4 94.5(3) . . ?
S6 Sn1 S11 91.6(3) . . ?
S5 Sn1 S11 90.4(3) . . ?
S10 Sn1 S11 88.5(3) . . ?
S4 Sn1 S11 177.0(3) . . ?
Sn6 S1 Sn2 90.2(3) . . ?
S2 Sn2 S5 119.1(3) . . ?
S2 Sn2 S3 120.8(3) . . ?
S5 Sn2 S3 119.7(3) . . ?
S2 Sn2 S1 90.4(3) . . ?
S5 Sn2 S1 93.0(3) . . ?
S3 Sn2 S1 92.7(3) . . ?
S2 Sn2 S4 89.9(3) . . ?
S5 Sn2 S4 85.5(3) . . ?
S3 Sn2 S4 88.5(3) . . ?
S1 Sn2 S4 178.4(3) . . ?
Sn2 S2 Sn6 90.0(3) . . ?
S6 Sn3 S7 120.8(3) . . ?
S6 Sn3 S3 110.6(3) . . ?
S7 Sn3 S3 126.4(3) . . ?
S6 Sn3 S8 100.9(3) . . ?
S7 Sn3 S8 89.7(3) . . ?
S3 Sn3 S8 95.2(3) . . ?
S6 Sn3 S4 84.7(3) . . ?
S7 Sn3 S4 82.6(3) . . ?
S3 Sn3 S4 88.0(2) . . ?
S8 Sn3 S4 172.1(3) . . ?
Sn2 S3 Sn3 94.5(3) . . ?
S14 Sn4 S11 118.8(3) . . ?
S14 Sn4 S12 115.4(3) . . ?
S11 Sn4 S12 125.8(3) . . ?
S14 Sn4 S10 91.4(3) . . ?
S11 Sn4 S10 88.7(3) . . ?
S12 Sn4 S10 91.2(3) . . ?
S14 Sn4 S13 87.6(3) . . ?
S11 Sn4 S13 93.3(3) . . ?
S12 Sn4 S13 87.6(3) . . ?
S10 Sn4 S13 178.0(3) . . ?
Sn1 S4 Sn2 87.3(3) . . ?
Sn1 S4 Sn3 89.0(2) . . ?
Sn2 S4 Sn3 86.2(2) . . ?
S7 Sn5 S14 120.3(3) . 2 ?
S7 Sn5 S9 123.0(3) . . ?
S14 Sn5 S9 114.8(3) 2 . ?
S7 Sn5 S8 90.7(3) . . ?
S14 Sn5 S8 98.0(3) 2 . ?
S9 Sn5 S8 95.6(3) . . ?
S7 Sn5 S13 84.8(2) . 2 ?
S14 Sn5 S13 84.1(2) 2 2 ?
S9 Sn5 S13 87.0(3) . 2 ?
S8 Sn5 S13 175.5(3) . 2 ?
Sn2 S5 Sn1 93.1(3) . . ?
S1 Sn6 S12 124.0(3) . 1_655 ?
S1 Sn6 S9 121.9(3) . 2_645 ?
S12 Sn6 S9 114.1(3) 1_655 2_645 ?
S1 Sn6 S2 88.9(3) . . ?
S12 Sn6 S2 91.3(3) 1_655 . ?
S9 Sn6 S2 89.6(3) 2_645 . ?
S1 Sn6 S13 92.3(3) . 1_655 ?
S12 Sn6 S13 88.3(3) 1_655 1_655 ?
S9 Sn6 S13 89.5(3) 2_645 1_655 ?
S2 Sn6 S13 178.8(3) . 1_655 ?
Sn3 S6 Sn1 97.0(3) . . ?
Sn4 S11 Sn1 91.4(3) . . ?
Sn1 S10 Sn4 90.5(3) . . ?
Sn5 S9 Sn6 95.0(3) . 2_655 ?
Sn5 S8 Sn3 88.5(3) . . ?
Sn5 S7 Sn3 91.2(2) . . ?
Sn5 S14 Sn4 96.9(3) 2_545 . ?
Sn4 S13 Sn6 87.1(2) . 1_455 ?
Sn4 S13 Sn5 86.7(2) . 2_545 ?
Sn6 S13 Sn5 85.6(2) 1_455 2_545 ?
Sn6 S12 Sn4 93.0(3) 1_455 . ?

_refine_diff_density_max         8.965
_refine_diff_density_min         -2.523
_refine_diff_density_rms         0.575



