# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_P2-SnInCuS
_database_code_depnum_ccdc_archive 'CCDC 2049115'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;State Key Laboratory of Structural Chemistry
China
;
_audit_update_record             
;
2021-12-19 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-11-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu6 In9 S44 Sn11, 3(C9 H17 N2)'
_chemical_formula_sum            'C27 H51 Cu6 In9 N6 S44 Sn11'
_chemical_formula_weight         4590.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Cu Cu 0.3201 1.2651 '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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.3640(6)
_cell_length_b                   24.1311(7)
_cell_length_c                   24.2168(7)
_cell_angle_alpha                86.704(2)
_cell_angle_beta                 81.304(3)
_cell_angle_gamma                76.646(3)
_cell_volume                     9194.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20835
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2240
_cell_measurement_theta_min      3.5420
_shelx_estimated_absorpt_T_max   0.520
_shelx_estimated_absorpt_T_min   0.315
_exptl_absorpt_coefficient_mu    3.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67376
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.389
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  75.00   1.00   15.05    --   15.99  57.00  30.00   56
  2  ω     -3.00  85.00   1.00   15.05    --   15.99  57.00-120.00   88
  3  ω     52.00  89.00   1.00   15.05    --   15.99 178.00  30.00   37
  4  ω    -23.00  87.00   1.00   15.05    --   15.99  19.00-180.00  110
  5  ω    -25.00   2.00   1.00   15.05    --  -17.01 -99.00 -30.00   27
  6  ω     20.00  46.00   1.00   15.05    --   15.99 -99.00  90.00   26
  7  ω    -22.00   4.00   1.00   15.05    --   15.99 -99.00  90.00   26
  8  ω     -8.00  24.00   1.00   15.05    --  -17.01 -99.00  90.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0036218000
_diffrn_orient_matrix_UB_12      -0.0169612000
_diffrn_orient_matrix_UB_13      0.0247711000
_diffrn_orient_matrix_UB_21      0.0358771000
_diffrn_orient_matrix_UB_22      0.0076281000
_diffrn_orient_matrix_UB_23      0.0079009000
_diffrn_orient_matrix_UB_31      -0.0269297000
_diffrn_orient_matrix_UB_32      0.0238181000
_diffrn_orient_matrix_UB_33      0.0142267000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18789
_reflns_number_total             33599
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.165
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         33599
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.012
_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)+(0.0511P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1329
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Shared sites
{Sn, In04}
{In0A, Sn12}
{Sn13, In09}
{In0F, Sn16}
{Sn15, In0D}
{Sn14, In0B}
{In0H, Sn17}
{In0G, Sn19}
{Sn18, In0I}
{In08, Sn11}
{In06, Sn9}
{Sn10, In05}
3. Restrained distances
 C20-C19
 1.54 with sigma of 0.01
 C20-C21
 1.54 with sigma of 0.01
 N4-C24
 1.47 with sigma of 0.01
 C24-C25
 1.54 with sigma of 0.01
 C25-C26
 1.54 with sigma of 0.01
 C26-C28
 1.54 with sigma of 0.01
 C23-C28
 1.54 with sigma of 0.01
 C22-C23
 1.54 with sigma of 0.01
 C24-C26
 2.5 with sigma of 0.01
 C25-C28
 2.5 with sigma of 0.01
 C26-C23
 2.5 with sigma of 0.01
 N4-C25
 2.45 with sigma of 0.01
 C22-C28
 2.5 with sigma of 0.01
 C24-C22
 2.5 with sigma of 0.02
 N6-C14
 1.47 with sigma of 0.01
 C12-C13
 1.54 with sigma of 0.01
 C11-C12
 1.54 with sigma of 0.01
 C18-N5
 1.47 with sigma of 0.01
 C17-C18
 1.54 with sigma of 0.01
 C17-C16
 1.54 with sigma of 0.01
 C27-C23
 1.54 with sigma of 0.01
 C27-C26
 1.54 with sigma of 0.01
 C22-N3
 1.34 with sigma of 0.01
 C19-N4
 1.47 with sigma of 0.01
 C21-N3
 1.47 with sigma of 0.01
 C16-C15
 1.54 with sigma of 0.01
 C10-N6
 1.47 with sigma of 0.01
 C14-C13
 1.54 with sigma of 0.01
 S1-Sn1
 2.33 with sigma of 0.01
 S1A-Sn1
 2.35 with sigma of 0.01
 S2A-Sn2
 2.34 with sigma of 0.01
 S2-Sn2
 2.33 with sigma of 0.01
 C4-N1
 1.47 with sigma of 0.02
 C3-C2
 1.54 with sigma of 0.01
 C2-C1
 1.54 with sigma of 0.01
 C15-N6
 1.47 with sigma of 0.01
4. Rigid bond restraints
 N5, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu5, S39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Sn2, S2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N4, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C27 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C21 \\sim C20 \\sim C19 \\sim C22 \\sim C23 \\sim C27 \\sim C28 \\sim C26 \\sim
C25 \\sim C24 \\sim C12 \\sim C11 \\sim C10 \\sim C13 \\sim C14 \\sim C18 \\sim
C17 \\sim C15 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
S1 \\sim S1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
S2 \\sim S2A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C4 \\sim C3 \\sim C2 \\sim C1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N1 \\sim N2 \\sim N6 \\sim N5 \\sim N3 \\sim N4: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C10 \\sim N5 \\sim C18: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(N4) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(In0A) = Uanis(Sn12)
Uanis(Sn13) = Uanis(In09)
Uanis(Sn) = Uanis(In04)
Uanis(In0F) = Uanis(Sn16)
Uanis(Sn14) = Uanis(In0B)
Uanis(Sn15) = Uanis(In0D)
Uanis(In0G) = Uanis(Sn19)
Uanis(Sn18) = Uanis(In0I)
Uanis(In0H) = Uanis(Sn17)
Uanis(In08) = Uanis(Sn11)
Uanis(Sn10) = Uanis(In05)
Uanis(In06) = Uanis(Sn9)
6. Others
 Sof(H23C)=Sof(H23D)=Sof(H26C)=Sof(H26D)=Sof(C27)=Sof(H27A)=Sof(H27B)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(H26A)=Sof(H26B)=Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(1)
 Sof(S1A)=1-FVAR(2)
 Sof(S1)=FVAR(2)
 Sof(S2A)=1-FVAR(3)
 Sof(S2)=FVAR(3)
 Fixed Sof: In04(0.75) In05(0.75) In06(0.75) In08(0.75) In09(0.75) In0A(0.75)
 In0B(0.75) In0D(0.75) In0F(0.75) In0G(0.75) In0H(0.75) In0I(0.75) Sn(0.25)
 Sn12(0.25) Sn13(0.25) Sn16(0.25) Sn15(0.25) Sn14(0.25) Sn17(0.25) Sn19(0.25)
 Sn18(0.25) Sn11(0.25) Sn9(0.25) Sn10(0.25)
7.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C1(H1A,H1B), C9(H9A,H9B), C7(H7A,H7B), C8(H8A,H8B), C6(H6A,H6B),
 C3(H3A,H3B), C14(H14A,H14B), C11(H11A,H11B), C18(H18A,H18B), C16(H16A,H16B),
 C2(H2A,H2B), C17(H17A,H17B), C15(H15A,H15B), C12(H12A,H12B), C13(H13A,H13B),
 C23(H23A,H23B), C23(H23C,H23D), C21(H21A,H21B), C25(H25A,H25B), C19(H19A,H19B),
  C24(H24A,H24B), C20(H20A,H20B), C26(H26A,H26B), C26(H26C,H26D), C28(H28A,
 H28B), C27(H27A,H27B)
7.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), N3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Sn8 Sn 0.64322(4) 0.72484(2) 0.09383(2) 0.05441(16) Uani 1 1 d . . . . .
Sn5 Sn 0.78930(4) 0.92518(2) 0.26125(2) 0.05560(16) Uani 1 1 d . . . . .
Sn6 Sn 0.55383(4) 0.71405(2) 0.40708(2) 0.05925(17) Uani 1 1 d . . . . .
In04 In 0.47963(4) 0.84219(2) 0.17044(2) 0.05942(17) Uani 0.75 1 d . U P A 4
In05 In 0.93479(4) 0.85917(2) 0.13471(2) 0.05962(17) Uani 0.75 1 d . U P B 26
In06 In 0.85382(4) 0.76482(2) 0.04649(2) 0.05991(17) Uani 0.75 1 d . U P B 23
Sn7 Sn 0.99788(4) 0.61359(2) 0.26326(3) 0.06356(18) Uani 1 1 d . . . . .
In08 In 1.03528(4) 0.69983(2) 0.13015(3) 0.06332(18) Uani 0.75 1 d . U P B 21
In09 In 0.55543(4) 0.94822(2) 0.24988(3) 0.06202(18) Uani 0.75 1 d . U P A 8
In0A In 0.43715(4) 0.84130(3) 0.32869(3) 0.06283(18) Uani 0.75 1 d . U P A 5
In0B In 0.65994(4) 0.58063(2) 0.16822(3) 0.06703(19) Uani 0.75 1 d . U P C 14
Sn3 Sn 1.07490(4) 0.79373(3) 0.00063(3) 0.06947(19) Uani 1 1 d . . . . .
In0D In 0.60868(4) 0.57697(3) 0.32806(3) 0.0719(2) Uani 0.75 1 d . U P C 12
Sn4 Sn 0.31741(4) 0.96624(3) 0.24531(3) 0.0781(2) Uani 1 1 d . . . . .
In0F In 0.83557(4) 0.52551(2) 0.25879(3) 0.0726(2) Uani 0.75 1 d . U P C 9
In0G In 0.73730(4) 0.74382(3) 0.47019(3) 0.0724(2) Uani 0.75 1 d . U P D 17
In0H In 0.84834(4) 0.85488(3) 0.39753(3) 0.0730(2) Uani 0.75 1 d . U P D 15
In0I In 0.96442(4) 0.69867(3) 0.39570(3) 0.0796(2) Uani 0.75 1 d . U P D 20
Sn1 Sn 0.67143(5) 0.43730(3) 0.24732(3) 0.0934(3) Uani 1 1 d D . . . .
Sn2 Sn 0.92101(5) 0.78132(4) 0.53167(3) 0.0938(2) Uani 1 1 d D U . . .
Cu5 Cu 0.71829(7) 0.82607(4) 0.17602(4) 0.0604(3) Uani 1 1 d . U . . .
Cu6 Cu 0.59632(7) 0.71905(4) 0.25045(4) 0.0632(3) Uani 1 1 d . . . . .
Cu4 Cu 0.82107(7) 0.66843(4) 0.17686(4) 0.0639(3) Uani 1 1 d . . . . .
Cu3 Cu 0.66995(7) 0.82090(4) 0.33509(4) 0.0633(3) Uani 1 1 d . . . . .
Cu1 Cu 0.89567(7) 0.76899(4) 0.26337(5) 0.0658(3) Uani 1 1 d . . . . .
Cu2 Cu 0.77564(7) 0.66207(4) 0.33625(4) 0.0688(3) Uani 1 1 d . . . . .
S44 S 0.69535(12) 0.73524(8) 0.17724(8) 0.0485(5) Uani 1 1 d . . . . .
S42 S 0.76751(12) 0.83224(8) 0.25874(8) 0.0490(5) Uani 1 1 d . . . . .
S43 S 0.65252(12) 0.72941(8) 0.32964(8) 0.0521(5) Uani 1 1 d . . . . .
S41 S 0.86804(12) 0.68048(8) 0.25968(9) 0.0543(5) Uani 1 1 d . . . . .
S30 S 0.80803(14) 0.85155(9) 0.09882(9) 0.0591(6) Uani 1 1 d . . . . .
S27 S 0.91546(14) 0.67787(9) 0.09614(9) 0.0617(6) Uani 1 1 d . . . . .
S36 S 0.46163(13) 0.77939(9) 0.25040(9) 0.0613(6) Uani 1 1 d . . . . .
S39 S 0.59177(14) 0.89318(9) 0.16581(9) 0.0616(6) Uani 1 1 d . U . . .
S29 S 1.00301(14) 0.78072(9) 0.19041(9) 0.0624(6) Uani 1 1 d . . . . .
S37 S 0.54623(14) 0.89307(9) 0.33639(9) 0.0643(6) Uani 1 1 d . . . . .
S28 S 0.73269(15) 0.74448(10) 0.01096(9) 0.0705(7) Uani 1 1 d . . . . .
S12 S 0.56480(14) 0.62959(9) 0.24539(10) 0.0663(6) Uani 1 1 d . . . . .
S11 S 0.80919(14) 0.57424(9) 0.17007(10) 0.0663(7) Uani 1 1 d . . . . .
S31 S 0.90289(15) 0.94322(9) 0.19231(10) 0.0686(7) Uani 1 1 d . . . . .
S40 S 0.50821(14) 0.78788(10) 0.08601(10) 0.0706(7) Uani 1 1 d . . . . .
S25 S 1.04220(15) 0.87630(9) 0.05918(10) 0.0686(7) Uani 1 1 d . . . . .
S38 S 0.66704(15) 0.99876(9) 0.24777(11) 0.0736(7) Uani 1 1 d . . . . .
S18 S 0.70870(15) 0.83555(10) 0.42227(9) 0.0701(7) Uani 1 1 d . . . . .
S9 S 0.75390(15) 0.56920(9) 0.34331(10) 0.0713(7) Uani 1 1 d . . . . .
S19 S 0.83353(15) 0.66681(11) 0.41868(10) 0.0765(7) Uani 1 1 d . . . . .
S26 S 1.10378(15) 0.62043(10) 0.18462(11) 0.0803(8) Uani 1 1 d . . . . .
S24 S 0.95122(16) 0.78224(10) -0.03543(10) 0.0770(7) Uani 1 1 d . . . . .
S35 S 0.42243(14) 0.78395(10) 0.41336(10) 0.0777(8) Uani 1 1 d . . . . .
S13 S 0.62066(18) 0.63147(10) 0.08376(10) 0.0799(7) Uani 1 1 d . . . . .
S33 S 0.34751(15) 0.90917(10) 0.16313(11) 0.0818(8) Uani 1 1 d . . . . .
S21 S 0.95514(15) 0.78598(11) 0.34071(10) 0.0751(7) Uani 1 1 d . . . . .
S34 S 0.30246(15) 0.90963(11) 0.32945(11) 0.0814(8) Uani 1 1 d . . . . .
S23 S 1.13972(15) 0.70969(10) 0.05024(11) 0.0791(8) Uani 1 1 d . . . . .
S8 S 0.51724(17) 0.62346(10) 0.40813(11) 0.0845(8) Uani 1 1 d . . . . .
S17 S 0.60361(16) 0.71515(12) 0.49517(10) 0.0832(8) Uani 1 1 d . . . . .
S10 S 0.98491(16) 0.51670(10) 0.26515(12) 0.0873(9) Uani 1 1 d . . . . .
S22 S 0.83139(19) 0.94546(11) 0.34771(11) 0.0886(8) Uani 1 1 d . . . . .
S32 S 0.42526(17) 1.02000(10) 0.24596(12) 0.0882(8) Uani 1 1 d . . . . .
S20 S 1.06359(16) 0.62219(13) 0.34369(12) 0.0961(9) Uani 1 1 d . . . . .
S7 S 0.81803(19) 0.42833(10) 0.25531(13) 0.0984(10) Uani 1 1 d . . . . .
S14 S 0.78783(18) 0.75271(13) 0.55757(10) 0.0942(9) Uani 1 1 d . . . . .
S6 S 0.6352(2) 0.48615(10) 0.16132(12) 0.0974(9) Uani 1 1 d . . . . .
S5 S 0.57961(19) 0.48275(10) 0.32688(12) 0.0985(10) Uani 1 1 d . . . . .
S3 S 1.1726(2) 0.81145(12) -0.07529(12) 0.1101(11) Uani 1 1 d . . . . .
S15 S 1.02515(18) 0.70860(14) 0.47962(11) 0.1055(10) Uani 1 1 d . . . . .
S4 S 0.18674(18) 1.02974(13) 0.24234(14) 0.1182(12) Uani 1 1 d . . . . .
S16 S 0.9005(2) 0.87137(13) 0.48244(12) 0.1059(10) Uani 1 1 d . . . . .
S2 S 0.955(4) 0.782(3) 0.6218(12) 0.119(8) Uani 0.27(8) 1 d D U P E 1
S1 S 0.629(3) 0.3535(13) 0.233(2) 0.137(7) Uani 0.37(6) 1 d D U P F 1
N1 N 0.8157(5) 1.0369(3) -0.0430(4) 0.082(2) Uani 1 1 d D U . . .
N2 N 0.9170(6) 0.9617(4) -0.0199(4) 0.115(3) Uani 1 1 d . U . . .
H2 H 0.947088 0.943523 0.004373 0.138 Uiso 1 1 calc R U . . .
C4 C 0.8592(6) 1.0068(4) -0.0031(5) 0.081(3) Uani 1 1 d D U . . .
C5 C 0.8441(6) 1.0230(4) 0.0551(4) 0.090(3) Uani 1 1 d . U . . .
H5A H 0.849852 1.061831 0.057513 0.108 Uiso 1 1 calc R U . . .
H5B H 0.885711 0.998247 0.075348 0.108 Uiso 1 1 calc R U . . .
C1 C 0.8318(7) 1.0229(5) -0.0996(4) 0.114(4) Uani 1 1 d D U . . .
H1A H 0.825872 1.057857 -0.122044 0.137 Uiso 1 1 calc R U . . .
H1B H 0.789070 1.003574 -0.107364 0.137 Uiso 1 1 calc R U . . .
C9 C 0.7537(6) 1.0891(4) -0.0280(4) 0.095(3) Uani 1 1 d . U . . .
H9A H 0.736781 1.108918 -0.061878 0.114 Uiso 1 1 calc R U . . .
H9B H 0.780113 1.113515 -0.009424 0.114 Uiso 1 1 calc R U . . .
C7 C 0.6841(7) 1.0694(5) 0.0738(5) 0.123(4) Uani 1 1 d . U . . .
H7A H 0.696784 1.102820 0.087807 0.147 Uiso 1 1 calc R U . . .
H7B H 0.631801 1.063254 0.095290 0.147 Uiso 1 1 calc R U . . .
C8 C 0.6725(7) 1.0795(5) 0.0112(5) 0.113(4) Uani 1 1 d . U . . .
H8A H 0.626535 1.112489 0.007920 0.136 Uiso 1 1 calc R U . . .
H8B H 0.656070 1.046839 -0.001655 0.136 Uiso 1 1 calc R U . . .
C6 C 0.7554(7) 1.0181(5) 0.0809(4) 0.103(3) Uani 1 1 d . U . . .
H6A H 0.742790 0.985572 0.065004 0.124 Uiso 1 1 calc R U . . .
H6B H 0.755689 1.010075 0.120600 0.124 Uiso 1 1 calc R U . . .
C3 C 0.9348(9) 0.9398(5) -0.0751(5) 0.146(4) Uani 1 1 d D U . . .
H3A H 0.900142 0.912719 -0.077885 0.176 Uiso 1 1 calc R U . . .
H3B H 0.993885 0.919838 -0.082351 0.176 Uiso 1 1 calc R U . . .
N6 N 0.2485(10) 0.7215(8) 0.2268(7) 0.227(6) Uani 1 1 d D U . . .
C14 C 0.2308(10) 0.7590(8) 0.1773(7) 0.211(6) Uani 1 1 d D U . . .
H14A H 0.223322 0.797959 0.188807 0.253 Uiso 1 1 calc R U . . .
H14B H 0.176589 0.755359 0.168249 0.253 Uiso 1 1 calc R U . . .
C10 C 0.3220(12) 0.6730(8) 0.2199(10) 0.202(5) Uani 1 1 d D U . . .
C11 C 0.3867(10) 0.6661(8) 0.1721(7) 0.204(5) Uani 1 1 d D U . . .
H11A H 0.415076 0.626333 0.167451 0.244 Uiso 1 1 calc R U . . .
H11B H 0.428554 0.687843 0.175759 0.244 Uiso 1 1 calc R U . . .
C18 C 0.3391(10) 0.6702(8) 0.3248(7) 0.207(5) Uani 1 1 d D U . . .
H18A H 0.376119 0.696623 0.317085 0.248 Uiso 1 1 calc R U . . .
H18B H 0.366790 0.638367 0.346687 0.248 Uiso 1 1 calc R U . . .
C16 C 0.2071(10) 0.7512(7) 0.3264(6) 0.192(5) Uani 1 1 d D U . . .
H16A H 0.157896 0.771233 0.350857 0.231 Uiso 1 1 calc R U . . .
H16B H 0.243820 0.777382 0.315088 0.231 Uiso 1 1 calc R U . . .
C2 C 0.9174(8) 0.9859(5) -0.1173(5) 0.153(4) Uani 1 1 d D U . . .
H2A H 0.919140 0.969944 -0.153385 0.184 Uiso 1 1 calc R U . . .
H2B H 0.960226 1.008326 -0.120607 0.184 Uiso 1 1 calc R U . . .
C17 C 0.2549(10) 0.7000(7) 0.3585(7) 0.201(5) Uani 1 1 d D U . . .
H17A H 0.266119 0.713033 0.393204 0.241 Uiso 1 1 calc R U . . .
H17B H 0.219221 0.672886 0.367856 0.241 Uiso 1 1 calc R U . . .
C15 C 0.1787(9) 0.7325(8) 0.2753(6) 0.193(5) Uani 1 1 d D U . . .
H15A H 0.158127 0.698036 0.284557 0.232 Uiso 1 1 calc R U . . .
H15B H 0.132036 0.761796 0.264546 0.232 Uiso 1 1 calc R U . . .
C12 C 0.3393(11) 0.6886(8) 0.1230(7) 0.214(5) Uani 1 1 d D U . . .
H12A H 0.298133 0.665911 0.121046 0.257 Uiso 1 1 calc R U . . .
H12B H 0.379671 0.682511 0.089018 0.257 Uiso 1 1 calc R U . . .
C13 C 0.2926(10) 0.7517(8) 0.1238(7) 0.214(5) Uani 1 1 d D U . . .
H13A H 0.332395 0.776057 0.123071 0.257 Uiso 1 1 calc R U . . .
H13B H 0.262653 0.761427 0.091662 0.257 Uiso 1 1 calc R U . . .
N5 N 0.3255(9) 0.6496(7) 0.2725(7) 0.222(4) Uani 1 1 d D U . . .
H5 H 0.318196 0.615329 0.275116 0.267 Uiso 1 1 calc R U . . .
N3 N 1.0608(9) 0.5466(7) -0.1082(6) 0.236(7) Uani 1 1 d D U . . .
H3 H 1.084890 0.519960 -0.131331 0.283 Uiso 1 1 calc R U . . .
C22 C 0.9790(9) 0.5474(9) -0.0905(9) 0.227(6) Uani 1 1 d D U . . .
C23 C 0.9367(10) 0.5024(7) -0.1054(8) 0.238(6) Uani 1 1 d D U . . .
H23A H 0.954835 0.468103 -0.083329 0.286 Uiso 0.320(19) 1 calc R U P G 1
H23B H 0.955537 0.493258 -0.144425 0.286 Uiso 0.320(19) 1 calc R U P G 1
H23C H 0.976823 0.475059 -0.129752 0.286 Uiso 0.680(19) 1 calc R U P G 2
H23D H 0.889585 0.519755 -0.125271 0.286 Uiso 0.680(19) 1 calc R U P G 2
C21 C 1.1180(10) 0.5818(7) -0.0962(9) 0.251(7) Uani 1 1 d D U . . .
H21A H 1.159653 0.584503 -0.128684 0.301 Uiso 1 1 calc R U . . .
H21B H 1.147672 0.565095 -0.065351 0.301 Uiso 1 1 calc R U . . .
N4 N 0.9366(9) 0.5864(6) -0.0651(7) 0.253(7) Uani 1 1 d D U . . .
C25 C 0.8253(11) 0.5564(7) -0.0021(6) 0.270(6) Uani 1 1 d D U . . .
H25A H 0.774300 0.572433 0.022993 0.324 Uiso 1 1 calc R U . . .
H25B H 0.872517 0.545606 0.019105 0.324 Uiso 1 1 calc R U . . .
C19 C 0.9828(11) 0.6278(8) -0.0515(9) 0.260(7) Uani 1 1 d D U . . .
H19A H 0.992422 0.618875 -0.013122 0.312 Uiso 1 1 calc R U . . .
H19B H 0.942426 0.664253 -0.050812 0.312 Uiso 1 1 calc R U . . .
C24 C 0.8430(9) 0.5991(5) -0.0497(8) 0.282(7) Uani 1 1 d D U . . .
H24A H 0.815770 0.594255 -0.081374 0.338 Uiso 1 1 calc R U . . .
H24B H 0.822058 0.637924 -0.037058 0.338 Uiso 1 1 calc R U . . .
C20 C 1.0649(11) 0.6394(7) -0.0814(9) 0.261(6) Uani 1 1 d D U . . .
H20A H 1.055608 0.663032 -0.114680 0.313 Uiso 1 1 calc R U . . .
H20B H 1.091545 0.658363 -0.057225 0.313 Uiso 1 1 calc R U . . .
C26 C 0.8138(11) 0.5043(6) -0.0324(7) 0.262(6) Uani 1 1 d D U . . .
H26A H 0.755316 0.500657 -0.025577 0.314 Uiso 0.320(19) 1 calc R U P G 1
H26B H 0.850179 0.469323 -0.020644 0.314 Uiso 0.320(19) 1 calc R U P G 1
H26C H 0.783711 0.480839 -0.006957 0.314 Uiso 0.680(19) 1 calc R U P G 2
H26D H 0.782659 0.516543 -0.063657 0.314 Uiso 0.680(19) 1 calc R U P G 2
C28 C 0.8410(11) 0.5194(11) -0.0960(7) 0.247(6) Uani 0.320(19) 1 d D U P G 1
H28A H 0.817298 0.498343 -0.120088 0.296 Uiso 0.320(19) 1 calc R U P G 1
H28B H 0.821472 0.559813 -0.103614 0.296 Uiso 0.320(19) 1 calc R U P G 1
C27 C 0.9044(13) 0.4719(8) -0.0526(9) 0.246(6) Uani 0.680(19) 1 d D U P G 2
H27A H 0.940322 0.471410 -0.024084 0.295 Uiso 0.680(19) 1 calc R U P G 2
H27B H 0.904965 0.432836 -0.060552 0.295 Uiso 0.680(19) 1 calc R U P G 2
S1A S 0.6545(15) 0.3427(4) 0.2509(10) 0.116(4) Uani 0.63(6) 1 d D U P F 2
S2A S 0.9760(16) 0.7980(11) 0.6120(8) 0.112(5) Uani 0.73(8) 1 d D U P E 2
Sn Sn 0.47963(4) 0.84219(2) 0.17044(2) 0.05942(17) Uani 0.25 1 d . U P A 3
Sn12 Sn 0.43715(4) 0.84130(3) 0.32869(3) 0.06283(18) Uani 0.25 1 d . U P A 6
Sn13 Sn 0.55543(4) 0.94822(2) 0.24988(3) 0.06202(18) Uani 0.25 1 d . U P A 7
Sn16 Sn 0.83557(4) 0.52551(2) 0.25879(3) 0.0726(2) Uani 0.25 1 d . U P C 10
Sn15 Sn 0.60868(4) 0.57697(3) 0.32806(3) 0.0719(2) Uani 0.25 1 d . U P C 11
Sn14 Sn 0.65994(4) 0.58063(2) 0.16822(3) 0.06703(19) Uani 0.25 1 d . U P C 13
Sn17 Sn 0.84834(4) 0.85488(3) 0.39753(3) 0.0730(2) Uani 0.25 1 d . U P D 16
Sn19 Sn 0.73730(4) 0.74382(3) 0.47019(3) 0.0724(2) Uani 0.25 1 d . U P D 18
Sn18 Sn 0.96442(4) 0.69867(3) 0.39570(3) 0.0796(2) Uani 0.25 1 d . U P D 19
Sn11 Sn 1.03528(4) 0.69983(2) 0.13015(3) 0.06332(18) Uani 0.25 1 d . U P B 22
Sn9 Sn 0.85382(4) 0.76482(2) 0.04649(2) 0.05991(17) Uani 0.25 1 d . U P B 24
Sn10 Sn 0.93479(4) 0.85917(2) 0.13471(2) 0.05962(17) Uani 0.25 1 d . U P B 25


_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
Sn8 S44 2.356(2) . ?
Sn8 S28 2.391(2) . ?
Sn8 S40 2.403(2) . ?
Sn8 S13 2.397(2) . ?
Sn5 S42 2.356(2) . ?
Sn5 S31 2.405(2) . ?
Sn5 S38 2.398(2) . ?
Sn5 S22 2.410(3) . ?
Sn6 S43 2.3543(19) . ?
Sn6 S35 2.397(2) . ?
Sn6 S8 2.394(2) . ?
Sn6 S17 2.399(3) . ?
In04 S36 2.414(2) . ?
In04 S39 2.420(2) . ?
In04 S40 2.419(2) . ?
In04 S33 2.406(2) . ?
In05 S30 2.415(2) . ?
In05 S29 2.416(2) . ?
In05 S31 2.439(2) . ?
In05 S25 2.425(2) . ?
In06 S30 2.417(2) . ?
In06 S27 2.442(2) . ?
In06 S28 2.434(3) . ?
In06 S24 2.431(2) . ?
Sn7 S41 2.363(2) . ?
Sn7 S26 2.399(2) . ?
Sn7 S10 2.393(3) . ?
Sn7 S20 2.403(3) . ?
In08 S27 2.413(2) . ?
In08 S29 2.416(2) . ?
In08 S26 2.415(3) . ?
In08 S23 2.420(2) . ?
In09 S39 2.417(2) . ?
In09 S37 2.421(2) . ?
In09 S38 2.412(3) . ?
In09 S32 2.426(2) . ?
In0A S36 2.410(2) . ?
In0A S37 2.437(2) . ?
In0A S35 2.420(3) . ?
In0A S34 2.427(2) . ?
In0B S12 2.416(2) . ?
In0B S11 2.419(2) . ?
In0B S13 2.418(3) . ?
In0B S6 2.425(2) . ?
Sn3 S25 2.423(2) . ?
Sn3 S24 2.399(3) . ?
Sn3 S23 2.407(3) . ?
Sn3 S3 2.336(2) . ?
In0D S12 2.420(3) . ?
In0D S9 2.423(3) . ?
In0D S8 2.420(2) . ?
In0D S5 2.431(3) . ?
Sn4 S33 2.409(2) . ?
Sn4 S34 2.400(3) . ?
Sn4 S32 2.422(3) . ?
Sn4 S4 2.334(2) . ?
In0F S11 2.437(2) . ?
In0F S9 2.420(2) . ?
In0F S10 2.431(3) . ?
In0F S7 2.435(3) . ?
In0G S18 2.420(2) . ?
In0G S19 2.411(2) . ?
In0G S17 2.425(3) . ?
In0G S14 2.423(3) . ?
In0H S18 2.418(3) . ?
In0H S21 2.430(2) . ?
In0H S22 2.414(3) . ?
In0H S16 2.428(3) . ?
In0I S19 2.416(3) . ?
In0I S21 2.414(3) . ?
In0I S20 2.427(3) . ?
In0I S15 2.440(3) . ?
Sn1 S7 2.395(3) . ?
Sn1 S6 2.418(3) . ?
Sn1 S5 2.404(3) . ?
Sn1 S1 2.348(9) . ?
Sn1 S1A 2.357(6) . ?
Sn2 S14 2.419(3) . ?
Sn2 S15 2.407(3) . ?
Sn2 S16 2.396(3) . ?
Sn2 S2 2.333(10) . ?
Sn2 S2A 2.354(6) . ?
Cu5 S44 2.306(2) . ?
Cu5 S42 2.294(2) . ?
Cu5 S30 2.342(2) . ?
Cu5 S39 2.352(2) . ?
Cu6 S44 2.295(2) . ?
Cu6 S43 2.298(2) . ?
Cu6 S36 2.344(2) . ?
Cu6 S12 2.346(2) . ?
Cu4 S44 2.301(2) . ?
Cu4 S41 2.310(2) . ?
Cu4 S27 2.336(2) . ?
Cu4 S11 2.343(2) . ?
Cu3 S42 2.301(2) . ?
Cu3 S43 2.304(2) . ?
Cu3 S37 2.343(2) . ?
Cu3 S18 2.362(3) . ?
Cu1 S42 2.305(2) . ?
Cu1 S41 2.292(2) . ?
Cu1 S29 2.350(2) . ?
Cu1 S21 2.334(3) . ?
Cu2 S43 2.298(2) . ?
Cu2 S41 2.300(2) . ?
Cu2 S9 2.342(2) . ?
Cu2 S19 2.354(3) . ?
S30 Sn9 2.417(2) . ?
S30 Sn10 2.415(2) . ?
S27 Sn11 2.413(2) . ?
S27 Sn9 2.442(2) . ?
S36 Sn 2.414(2) . ?
S36 Sn12 2.410(2) . ?
S39 Sn 2.420(2) . ?
S39 Sn13 2.417(2) . ?
S29 Sn11 2.416(2) . ?
S29 Sn10 2.416(2) . ?
S37 Sn12 2.437(2) . ?
S37 Sn13 2.421(2) . ?
S28 Sn9 2.434(3) . ?
S12 Sn15 2.420(3) . ?
S12 Sn14 2.416(2) . ?
S11 Sn16 2.437(2) . ?
S11 Sn14 2.419(2) . ?
S31 Sn10 2.439(2) . ?
S40 Sn 2.419(2) . ?
S25 Sn10 2.425(2) . ?
S38 Sn13 2.412(3) . ?
S18 Sn17 2.418(3) . ?
S18 Sn19 2.420(2) . ?
S9 Sn16 2.420(2) . ?
S9 Sn15 2.423(3) . ?
S19 Sn19 2.411(2) . ?
S19 Sn18 2.416(3) . ?
S26 Sn11 2.415(3) . ?
S24 Sn9 2.431(2) . ?
S35 Sn12 2.420(3) . ?
S13 Sn14 2.418(3) . ?
S33 Sn 2.406(2) . ?
S21 Sn17 2.430(2) . ?
S21 Sn18 2.414(3) . ?
S34 Sn12 2.427(2) . ?
S23 Sn11 2.420(2) . ?
S8 Sn15 2.420(2) . ?
S17 Sn19 2.425(3) . ?
S10 Sn16 2.431(3) . ?
S22 Sn17 2.414(3) . ?
S32 Sn13 2.426(2) . ?
S20 Sn18 2.427(3) . ?
S7 Sn16 2.435(3) . ?
S14 Sn19 2.423(3) . ?
S6 Sn14 2.425(2) . ?
S5 Sn15 2.431(3) . ?
S15 Sn18 2.440(3) . ?
S16 Sn17 2.428(3) . ?
N1 C4 1.363(10) . ?
N1 C1 1.403(11) . ?
N1 C9 1.449(10) . ?
N2 H2 0.8600 . ?
N2 C4 1.306(11) . ?
N2 C3 1.428(12) . ?
C4 C5 1.451(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.519(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.493(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.567(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.554(15) . ?
C7 C6 1.513(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.475(8) . ?
N6 C14 1.483(9) . ?
N6 C10 1.467(9) . ?
N6 C15 1.498(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.510(9) . ?
C10 C11 1.44(2) . ?
C10 N5 1.37(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.523(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.534(9) . ?
C18 N5 1.452(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.539(9) . ?
C16 C15 1.512(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.538(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N5 H5 0.8600 . ?
N3 H3 0.8600 . ?
N3 C22 1.339(9) . ?
N3 C21 1.470(9) . ?
C22 C23 1.503(9) . ?
C22 N4 1.176(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C23 C28 1.510(10) . ?
C23 C27 1.524(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.490(9) . ?
N4 C19 1.463(9) . ?
N4 C24 1.483(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.541(9) . ?
C25 C26 1.551(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.505(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C26 C28 1.583(10) . ?
C26 C27 1.530(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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
S44 Sn8 S28 114.01(8) . . ?
S44 Sn8 S40 113.31(7) . . ?
S44 Sn8 S13 113.46(8) . . ?
S28 Sn8 S40 104.23(9) . . ?
S28 Sn8 S13 106.31(8) . . ?
S13 Sn8 S40 104.59(9) . . ?
S42 Sn5 S31 113.39(7) . . ?
S42 Sn5 S38 113.88(8) . . ?
S42 Sn5 S22 113.43(8) . . ?
S31 Sn5 S22 102.99(9) . . ?
S38 Sn5 S31 106.16(8) . . ?
S38 Sn5 S22 106.05(9) . . ?
S43 Sn6 S35 113.16(8) . . ?
S43 Sn6 S8 113.85(7) . . ?
S43 Sn6 S17 113.61(8) . . ?
S35 Sn6 S17 105.59(9) . . ?
S8 Sn6 S35 106.00(9) . . ?
S8 Sn6 S17 103.74(10) . . ?
S36 In04 S39 117.07(8) . . ?
S36 In04 S40 109.25(8) . . ?
S40 In04 S39 106.46(8) . . ?
S33 In04 S36 109.50(9) . . ?
S33 In04 S39 109.29(9) . . ?
S33 In04 S40 104.52(8) . . ?
S30 In05 S29 118.34(8) . . ?
S30 In05 S31 109.21(8) . . ?
S30 In05 S25 110.63(8) . . ?
S29 In05 S31 106.32(8) . . ?
S29 In05 S25 106.54(8) . . ?
S25 In05 S31 104.92(8) . . ?
S30 In06 S27 117.48(8) . . ?
S30 In06 S28 109.12(8) . . ?
S30 In06 S24 107.93(8) . . ?
S28 In06 S27 105.41(8) . . ?
S24 In06 S27 110.49(8) . . ?
S24 In06 S28 105.79(9) . . ?
S41 Sn7 S26 113.65(8) . . ?
S41 Sn7 S10 113.50(9) . . ?
S41 Sn7 S20 113.67(8) . . ?
S26 Sn7 S20 104.99(10) . . ?
S10 Sn7 S26 104.68(9) . . ?
S10 Sn7 S20 105.45(11) . . ?
S27 In08 S29 115.66(7) . . ?
S27 In08 S26 110.27(9) . . ?
S27 In08 S23 107.86(9) . . ?
S29 In08 S23 111.95(8) . . ?
S26 In08 S29 105.29(9) . . ?
S26 In08 S23 105.31(8) . . ?
S39 In09 S37 115.22(8) . . ?
S39 In09 S32 110.27(9) . . ?
S37 In09 S32 110.39(9) . . ?
S38 In09 S39 105.20(8) . . ?
S38 In09 S37 108.76(9) . . ?
S38 In09 S32 106.52(9) . . ?
S36 In0A S37 116.92(7) . . ?
S36 In0A S35 107.91(8) . . ?
S36 In0A S34 110.17(9) . . ?
S35 In0A S37 107.13(9) . . ?
S35 In0A S34 105.72(8) . . ?
S34 In0A S37 108.38(9) . . ?
S12 In0B S11 115.47(8) . . ?
S12 In0B S13 106.88(9) . . ?
S12 In0B S6 109.92(9) . . ?
S11 In0B S6 109.80(9) . . ?
S13 In0B S11 108.69(9) . . ?
S13 In0B S6 105.56(10) . . ?
S24 Sn3 S25 111.08(9) . . ?
S24 Sn3 S23 112.16(9) . . ?
S23 Sn3 S25 110.72(9) . . ?
S3 Sn3 S25 106.55(9) . . ?
S3 Sn3 S24 107.56(11) . . ?
S3 Sn3 S23 108.52(10) . . ?
S12 In0D S9 117.05(8) . . ?
S12 In0D S5 108.26(10) . . ?
S9 In0D S5 110.13(10) . . ?
S8 In0D S12 107.42(9) . . ?
S8 In0D S9 107.40(9) . . ?
S8 In0D S5 105.99(8) . . ?
S33 Sn4 S32 110.48(9) . . ?
S34 Sn4 S33 111.85(9) . . ?
S34 Sn4 S32 111.26(10) . . ?
S4 Sn4 S33 107.57(10) . . ?
S4 Sn4 S34 106.59(11) . . ?
S4 Sn4 S32 108.90(11) . . ?
S9 In0F S11 117.69(8) . . ?
S9 In0F S10 107.86(10) . . ?
S9 In0F S7 109.43(9) . . ?
S10 In0F S11 106.85(9) . . ?
S10 In0F S7 105.51(9) . . ?
S7 In0F S11 108.81(10) . . ?
S18 In0G S17 107.75(9) . . ?
S18 In0G S14 110.04(10) . . ?
S19 In0G S18 116.68(8) . . ?
S19 In0G S17 106.75(10) . . ?
S19 In0G S14 109.05(9) . . ?
S14 In0G S17 105.99(9) . . ?
S18 In0H S21 117.80(9) . . ?
S18 In0H S16 108.67(10) . . ?
S22 In0H S18 107.28(10) . . ?
S22 In0H S21 107.75(9) . . ?
S22 In0H S16 104.36(10) . . ?
S16 In0H S21 110.11(10) . . ?
S19 In0I S20 105.75(10) . . ?
S19 In0I S15 111.21(10) . . ?
S21 In0I S19 115.45(9) . . ?
S21 In0I S20 109.05(9) . . ?
S21 In0I S15 108.78(11) . . ?
S20 In0I S15 106.14(9) . . ?
S7 Sn1 S6 111.61(10) . . ?
S7 Sn1 S5 111.86(11) . . ?
S5 Sn1 S6 111.04(10) . . ?
S1 Sn1 S7 117.1(12) . . ?
S1 Sn1 S6 97.0(14) . . ?
S1 Sn1 S5 107.3(8) . . ?
S1A Sn1 S7 104.5(6) . . ?
S1A Sn1 S6 111.7(6) . . ?
S1A Sn1 S5 105.9(5) . . ?
S15 Sn2 S14 111.32(11) . . ?
S16 Sn2 S14 110.91(11) . . ?
S16 Sn2 S15 112.12(11) . . ?
S2 Sn2 S14 97.2(19) . . ?
S2 Sn2 S15 108.9(13) . . ?
S2 Sn2 S16 116(2) . . ?
S2A Sn2 S14 110.4(9) . . ?
S2A Sn2 S15 107.8(5) . . ?
S2A Sn2 S16 104.1(7) . . ?
S44 Cu5 S30 116.41(8) . . ?
S44 Cu5 S39 109.76(9) . . ?
S42 Cu5 S44 104.82(8) . . ?
S42 Cu5 S30 112.26(8) . . ?
S42 Cu5 S39 113.66(8) . . ?
S30 Cu5 S39 100.25(8) . . ?
S44 Cu6 S43 105.33(8) . . ?
S44 Cu6 S36 114.28(8) . . ?
S44 Cu6 S12 111.70(8) . . ?
S43 Cu6 S36 111.36(8) . . ?
S43 Cu6 S12 113.43(9) . . ?
S36 Cu6 S12 101.00(9) . . ?
S44 Cu4 S41 105.08(8) . . ?
S44 Cu4 S27 111.07(8) . . ?
S44 Cu4 S11 114.37(9) . . ?
S41 Cu4 S27 115.09(9) . . ?
S41 Cu4 S11 110.55(9) . . ?
S27 Cu4 S11 101.01(8) . . ?
S42 Cu3 S43 104.95(7) . . ?
S42 Cu3 S37 110.76(8) . . ?
S42 Cu3 S18 114.99(9) . . ?
S43 Cu3 S37 115.59(9) . . ?
S43 Cu3 S18 111.12(9) . . ?
S37 Cu3 S18 99.81(9) . . ?
S42 Cu1 S29 113.94(8) . . ?
S42 Cu1 S21 111.01(9) . . ?
S41 Cu1 S42 105.19(8) . . ?
S41 Cu1 S29 109.80(8) . . ?
S41 Cu1 S21 116.41(9) . . ?
S21 Cu1 S29 100.81(9) . . ?
S43 Cu2 S41 104.42(8) . . ?
S43 Cu2 S9 112.39(9) . . ?
S43 Cu2 S19 113.83(9) . . ?
S41 Cu2 S9 115.14(8) . . ?
S41 Cu2 S19 109.99(9) . . ?
S9 Cu2 S19 101.41(10) . . ?
Cu5 S44 Sn8 107.46(8) . . ?
Cu6 S44 Sn8 107.70(9) . . ?
Cu6 S44 Cu5 112.67(8) . . ?
Cu6 S44 Cu4 111.24(9) . . ?
Cu4 S44 Sn8 106.87(8) . . ?
Cu4 S44 Cu5 110.61(9) . . ?
Cu5 S42 Sn5 106.62(8) . . ?
Cu5 S42 Cu3 112.24(9) . . ?
Cu5 S42 Cu1 111.62(8) . . ?
Cu3 S42 Sn5 107.15(8) . . ?
Cu3 S42 Cu1 110.97(9) . . ?
Cu1 S42 Sn5 107.94(9) . . ?
Cu6 S43 Sn6 107.48(9) . . ?
Cu6 S43 Cu3 111.02(9) . . ?
Cu6 S43 Cu2 111.72(8) . . ?
Cu3 S43 Sn6 107.11(8) . . ?
Cu2 S43 Sn6 106.80(8) . . ?
Cu2 S43 Cu3 112.38(10) . . ?
Cu4 S41 Sn7 107.74(8) . . ?
Cu1 S41 Sn7 106.77(9) . . ?
Cu1 S41 Cu4 111.64(9) . . ?
Cu1 S41 Cu2 111.45(9) . . ?
Cu2 S41 Sn7 106.98(8) . . ?
Cu2 S41 Cu4 111.93(10) . . ?
Cu5 S30 In05 105.47(9) . . ?
Cu5 S30 In06 102.93(8) . . ?
Cu5 S30 Sn9 102.93(8) . . ?
Cu5 S30 Sn10 105.47(9) . . ?
Cu4 S27 In06 107.67(8) . . ?
Cu4 S27 In08 104.33(9) . . ?
Cu4 S27 Sn11 104.33(9) . . ?
Cu4 S27 Sn9 107.67(8) . . ?
Cu6 S36 In04 104.01(8) . . ?
Cu6 S36 In0A 107.38(10) . . ?
Cu6 S36 Sn 104.01(8) . . ?
Cu6 S36 Sn12 107.38(10) . . ?
Cu5 S39 In04 107.83(9) . . ?
Cu5 S39 In09 106.11(9) . . ?
Cu5 S39 Sn 107.83(9) . . ?
Cu5 S39 Sn13 106.11(9) . . ?
Cu1 S29 In05 104.06(8) . . ?
Cu1 S29 In08 108.94(9) . . ?
Cu1 S29 Sn11 108.94(9) . . ?
Cu1 S29 Sn10 104.06(8) . . ?
Cu3 S37 In09 108.71(9) . . ?
Cu3 S37 In0A 103.42(9) . . ?
Cu3 S37 Sn12 103.42(9) . . ?
Cu3 S37 Sn13 108.71(9) . . ?
Sn8 S28 In06 103.38(9) . . ?
Sn8 S28 Sn9 103.38(9) . . ?
Cu6 S12 In0B 107.43(9) . . ?
Cu6 S12 In0D 105.41(10) . . ?
Cu6 S12 Sn15 105.41(10) . . ?
Cu6 S12 Sn14 107.43(9) . . ?
Cu4 S11 In0B 105.07(8) . . ?
Cu4 S11 In0F 107.51(10) . . ?
Cu4 S11 Sn16 107.51(10) . . ?
Cu4 S11 Sn14 105.07(8) . . ?
Sn5 S31 In05 102.15(8) . . ?
Sn5 S31 Sn10 102.15(8) . . ?
Sn8 S40 In04 102.94(9) . . ?
Sn8 S40 Sn 102.94(9) . . ?
Sn3 S25 In05 105.84(9) . . ?
Sn3 S25 Sn10 105.84(9) . . ?
Sn5 S38 In09 103.89(8) . . ?
Sn5 S38 Sn13 103.89(8) . . ?
Cu3 S18 In0G 107.24(10) . . ?
Cu3 S18 In0H 103.37(9) . . ?
Cu3 S18 Sn17 103.37(9) . . ?
Cu3 S18 Sn19 107.24(10) . . ?
Cu2 S9 In0D 106.22(9) . . ?
Cu2 S9 In0F 103.57(9) . . ?
Cu2 S9 Sn16 103.57(9) . . ?
Cu2 S9 Sn15 106.22(9) . . ?
Cu2 S19 In0G 105.33(9) . . ?
Cu2 S19 In0I 109.32(10) . . ?
Cu2 S19 Sn19 105.33(9) . . ?
Cu2 S19 Sn18 109.32(10) . . ?
Sn7 S26 In08 103.63(8) . . ?
Sn7 S26 Sn11 103.63(8) . . ?
Sn3 S24 In06 104.92(10) . . ?
Sn3 S24 Sn9 104.92(10) . . ?
Sn6 S35 In0A 103.93(8) . . ?
Sn6 S35 Sn12 103.93(8) . . ?
Sn8 S13 In0B 104.11(9) . . ?
Sn8 S13 Sn14 104.11(9) . . ?
In04 S33 Sn4 106.03(10) . . ?
Sn S33 Sn4 106.03(10) . . ?
Cu1 S21 In0H 107.29(10) . . ?
Cu1 S21 In0I 103.99(10) . . ?
Cu1 S21 Sn17 107.29(10) . . ?
Cu1 S21 Sn18 103.99(10) . . ?
Sn4 S34 In0A 105.55(9) . . ?
Sn4 S34 Sn12 105.55(9) . . ?
Sn3 S23 In08 104.87(8) . . ?
Sn3 S23 Sn11 104.87(8) . . ?
Sn6 S8 In0D 103.28(9) . . ?
Sn6 S8 Sn15 103.28(9) . . ?
Sn6 S17 In0G 103.61(9) . . ?
Sn6 S17 Sn19 103.61(9) . . ?
Sn7 S10 In0F 103.24(9) . . ?
Sn7 S10 Sn16 103.24(9) . . ?
Sn5 S22 In0H 103.06(9) . . ?
Sn5 S22 Sn17 103.06(9) . . ?
Sn4 S32 In09 104.61(9) . . ?
Sn4 S32 Sn13 104.61(9) . . ?
Sn7 S20 In0I 104.09(9) . . ?
Sn7 S20 Sn18 104.09(9) . . ?
Sn1 S7 In0F 105.38(10) . . ?
Sn1 S7 Sn16 105.38(10) . . ?
Sn2 S14 In0G 105.42(10) . . ?
Sn2 S14 Sn19 105.42(10) . . ?
Sn1 S6 In0B 104.75(11) . . ?
Sn1 S6 Sn14 104.75(11) . . ?
Sn1 S5 In0D 105.40(9) . . ?
Sn1 S5 Sn15 105.40(9) . . ?
Sn2 S15 In0I 104.65(10) . . ?
Sn2 S15 Sn18 104.65(10) . . ?
Sn2 S16 In0H 105.00(12) . . ?
Sn2 S16 Sn17 105.00(12) . . ?
C4 N1 C1 123.9(9) . . ?
C4 N1 C9 119.2(9) . . ?
C1 N1 C9 116.8(9) . . ?
C4 N2 H2 117.0 . . ?
C4 N2 C3 126.0(10) . . ?
C3 N2 H2 117.0 . . ?
N1 C4 C5 123.3(9) . . ?
N2 C4 N1 116.0(10) . . ?
N2 C4 C5 120.7(10) . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C4 C5 C6 109.7(9) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C2 114.3(10) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
N1 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
N1 C9 C8 113.7(9) . . ?
H9A C9 H9B 107.7 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 C8 110.6(10) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C7 C8 C9 114.1(10) . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C5 C6 H6A 108.1 . . ?
C5 C6 H6B 108.1 . . ?
C7 C6 C5 116.6(9) . . ?
C7 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
N2 C3 C2 111.2(10) . . ?
H3A C3 H3B 108.0 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C14 N6 C15 113.7(15) . . ?
C10 N6 C14 117.9(16) . . ?
C10 N6 C15 127.4(19) . . ?
N6 C14 H14A 107.2 . . ?
N6 C14 H14B 107.2 . . ?
N6 C14 C13 120.7(15) . . ?
H14A C14 H14B 106.8 . . ?
C13 C14 H14A 107.2 . . ?
C13 C14 H14B 107.2 . . ?
C11 C10 N6 123.8(19) . . ?
N5 C10 N6 104.4(19) . . ?
N5 C10 C11 129.2(18) . . ?
C10 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C10 C11 C12 104.5(16) . . ?
H11A C11 H11B 108.9 . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
N5 C18 H18A 109.4 . . ?
N5 C18 H18B 109.4 . . ?
N5 C18 C17 111.2(14) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.4(15) . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C3 C2 C1 108.8(10) . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C18 C17 C16 112.4(15) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
N6 C15 C16 112.6(14) . . ?
N6 C15 H15A 109.1 . . ?
N6 C15 H15B 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C11 C12 H12A 108.1 . . ?
C11 C12 H12B 108.1 . . ?
C11 C12 C13 117.0(17) . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C14 C13 C12 106.0(15) . . ?
C14 C13 H13A 110.5 . . ?
C14 C13 H13B 110.5 . . ?
C12 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C10 N5 C18 133.7(19) . . ?
C10 N5 H5 113.2 . . ?
C18 N5 H5 113.2 . . ?
C22 N3 H3 113.4 . . ?
C22 N3 C21 133.2(15) . . ?
C21 N3 H3 113.4 . . ?
N3 C22 C23 122.6(14) . . ?
N4 C22 N3 119.3(16) . . ?
N4 C22 C23 117.9(11) . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C22 C23 H23C 109.7 . . ?
C22 C23 H23D 109.7 . . ?
C22 C23 C28 114.0(9) . . ?
C22 C23 C27 110.0(19) . . ?
H23A C23 H23B 107.7 . . ?
H23C C23 H23D 108.2 . . ?
C28 C23 H23A 108.8 . . ?
C28 C23 H23B 108.8 . . ?
C27 C23 H23C 109.7 . . ?
C27 C23 H23D 109.7 . . ?
N3 C21 H21A 110.2 . . ?
N3 C21 H21B 110.2 . . ?
N3 C21 C20 107.5(14) . . ?
H21A C21 H21B 108.5 . . ?
C20 C21 H21A 110.2 . . ?
C20 C21 H21B 110.2 . . ?
C22 N4 C19 114.4(13) . . ?
C22 N4 C24 126.9(15) . . ?
C19 N4 C24 118.5(14) . . ?
H25A C25 H25B 108.9 . . ?
C24 C25 H25A 110.9 . . ?
C24 C25 H25B 110.9 . . ?
C24 C25 C26 104.4(8) . . ?
C26 C25 H25A 110.9 . . ?
C26 C25 H25B 110.9 . . ?
N4 C19 H19A 105.2 . . ?
N4 C19 H19B 105.2 . . ?
N4 C19 C20 128.4(15) . . ?
H19A C19 H19B 105.9 . . ?
C20 C19 H19A 105.2 . . ?
C20 C19 H19B 105.2 . . ?
N4 C24 C25 105.7(9) . . ?
N4 C24 H24A 110.6 . . ?
N4 C24 H24B 110.6 . . ?
C25 C24 H24A 110.6 . . ?
C25 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
C21 C20 C19 104.0(14) . . ?
C21 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 109.0 . . ?
C25 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
C25 C26 H26C 110.9 . . ?
C25 C26 H26D 110.9 . . ?
C25 C26 C28 102.6(8) . . ?
H26A C26 H26B 109.2 . . ?
H26C C26 H26D 108.9 . . ?
C28 C26 H26A 111.2 . . ?
C28 C26 H26B 111.2 . . ?
C27 C26 C25 104.3(15) . . ?
C27 C26 H26C 110.9 . . ?
C27 C26 H26D 110.9 . . ?
C23 C28 C26 105.5(9) . . ?
C23 C28 H28A 110.6 . . ?
C23 C28 H28B 110.6 . . ?
C26 C28 H28A 110.6 . . ?
C26 C28 H28B 110.6 . . ?
H28A C28 H28B 108.8 . . ?
C23 C27 C26 107.5(9) . . ?
C23 C27 H27A 110.2 . . ?
C23 C27 H27B 110.2 . . ?
C26 C27 H27A 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
S36 Sn S39 117.07(8) . . ?
S36 Sn S40 109.25(8) . . ?
S40 Sn S39 106.46(8) . . ?
S33 Sn S36 109.50(9) . . ?
S33 Sn S39 109.29(9) . . ?
S33 Sn S40 104.52(8) . . ?
S36 Sn12 S37 116.92(7) . . ?
S36 Sn12 S35 107.91(8) . . ?
S36 Sn12 S34 110.17(9) . . ?
S35 Sn12 S37 107.13(9) . . ?
S35 Sn12 S34 105.72(8) . . ?
S34 Sn12 S37 108.38(9) . . ?
S39 Sn13 S37 115.22(8) . . ?
S39 Sn13 S32 110.27(9) . . ?
S37 Sn13 S32 110.39(9) . . ?
S38 Sn13 S39 105.20(8) . . ?
S38 Sn13 S37 108.76(9) . . ?
S38 Sn13 S32 106.52(9) . . ?
S9 Sn16 S11 117.69(8) . . ?
S9 Sn16 S10 107.86(10) . . ?
S9 Sn16 S7 109.43(9) . . ?
S10 Sn16 S11 106.85(9) . . ?
S10 Sn16 S7 105.51(9) . . ?
S7 Sn16 S11 108.81(10) . . ?
S12 Sn15 S9 117.05(8) . . ?
S12 Sn15 S5 108.26(10) . . ?
S9 Sn15 S5 110.13(10) . . ?
S8 Sn15 S12 107.42(9) . . ?
S8 Sn15 S9 107.40(9) . . ?
S8 Sn15 S5 105.99(8) . . ?
S12 Sn14 S11 115.47(8) . . ?
S12 Sn14 S13 106.88(9) . . ?
S12 Sn14 S6 109.92(9) . . ?
S11 Sn14 S6 109.80(9) . . ?
S13 Sn14 S11 108.69(9) . . ?
S13 Sn14 S6 105.56(10) . . ?
S18 Sn17 S21 117.80(9) . . ?
S18 Sn17 S16 108.67(10) . . ?
S22 Sn17 S18 107.28(10) . . ?
S22 Sn17 S21 107.75(9) . . ?
S22 Sn17 S16 104.36(10) . . ?
S16 Sn17 S21 110.11(10) . . ?
S18 Sn19 S17 107.75(9) . . ?
S18 Sn19 S14 110.04(10) . . ?
S19 Sn19 S18 116.68(8) . . ?
S19 Sn19 S17 106.75(10) . . ?
S19 Sn19 S14 109.05(9) . . ?
S14 Sn19 S17 105.99(9) . . ?
S19 Sn18 S20 105.75(10) . . ?
S19 Sn18 S15 111.21(10) . . ?
S21 Sn18 S19 115.45(9) . . ?
S21 Sn18 S20 109.05(9) . . ?
S21 Sn18 S15 108.78(11) . . ?
S20 Sn18 S15 106.14(9) . . ?
S27 Sn11 S29 115.66(7) . . ?
S27 Sn11 S26 110.27(9) . . ?
S27 Sn11 S23 107.86(9) . . ?
S29 Sn11 S23 111.95(8) . . ?
S26 Sn11 S29 105.29(9) . . ?
S26 Sn11 S23 105.31(8) . . ?
S30 Sn9 S27 117.48(8) . . ?
S30 Sn9 S28 109.12(8) . . ?
S30 Sn9 S24 107.93(8) . . ?
S28 Sn9 S27 105.41(8) . . ?
S24 Sn9 S27 110.49(8) . . ?
S24 Sn9 S28 105.79(9) . . ?
S30 Sn10 S29 118.34(8) . . ?
S30 Sn10 S31 109.21(8) . . ?
S30 Sn10 S25 110.63(8) . . ?
S29 Sn10 S31 106.32(8) . . ?
S29 Sn10 S25 106.54(8) . . ?
S25 Sn10 S31 104.92(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C5 C6 65.4(13) . . . . ?
N1 C1 C2 C3 44.9(17) . . . . ?
N1 C9 C8 C7 80.0(12) . . . . ?
N2 C4 C5 C6 -114.9(11) . . . . ?
N2 C3 C2 C1 -48.5(17) . . . . ?
C4 N1 C1 C2 -20.3(16) . . . . ?
C4 N1 C9 C8 -69.5(12) . . . . ?
C4 N2 C3 C2 30.9(18) . . . . ?
C4 C5 C6 C7 -86.1(12) . . . . ?
C1 N1 C4 N2 -2.0(15) . . . . ?
C1 N1 C4 C5 177.7(10) . . . . ?
C1 N1 C9 C8 115.4(11) . . . . ?
C9 N1 C4 N2 -176.8(8) . . . . ?
C9 N1 C4 C5 2.9(15) . . . . ?
C9 N1 C1 C2 154.6(10) . . . . ?
C8 C7 C6 C5 65.6(14) . . . . ?
C6 C7 C8 C9 -58.5(13) . . . . ?
C3 N2 C4 N1 -3.7(16) . . . . ?
C3 N2 C4 C5 176.5(11) . . . . ?
N6 C14 C13 C12 28(2) . . . . ?
N6 C10 C11 C12 -37(2) . . . . ?
N6 C10 N5 C18 -63(3) . . . . ?
C14 N6 C10 C11 13(3) . . . . ?
C14 N6 C10 N5 175.6(16) . . . . ?
C14 N6 C15 C16 -118.3(18) . . . . ?
C10 N6 C14 C13 -7(3) . . . . ?
C10 N6 C15 C16 73(2) . . . . ?
C10 C11 C12 C13 62(2) . . . . ?
C11 C10 N5 C18 99(3) . . . . ?
C11 C12 C13 C14 -58(2) . . . . ?
C17 C18 N5 C10 89(2) . . . . ?
C17 C16 C15 N6 -80.5(19) . . . . ?
C15 N6 C14 C13 -177.0(15) . . . . ?
C15 N6 C10 C11 -179.3(16) . . . . ?
C15 N6 C10 N5 -16(3) . . . . ?
C15 C16 C17 C18 65.5(19) . . . . ?
N5 C10 C11 C12 165(2) . . . . ?
N5 C18 C17 C16 -59(2) . . . . ?
N3 C22 C23 C28 -163(2) . . . . ?
N3 C22 C23 C27 119(2) . . . . ?
N3 C22 N4 C19 -5(4) . . . . ?
N3 C22 N4 C24 170.0(18) . . . . ?
N3 C21 C20 C19 34(2) . . . . ?
C22 N3 C21 C20 -28(4) . . . . ?
C22 C23 C28 C26 -85.4(18) . . . . ?
C22 C23 C27 C26 89.8(19) . . . . ?
C22 N4 C19 C20 25(4) . . . . ?
C22 N4 C24 C25 74(3) . . . . ?
C23 C22 N4 C19 179(2) . . . . ?
C23 C22 N4 C24 -6(4) . . . . ?
C21 N3 C22 C23 -174(2) . . . . ?
C21 N3 C22 N4 11(4) . . . . ?
N4 C22 C23 C28 12(3) . . . . ?
N4 C22 C23 C27 -66(3) . . . . ?
N4 C19 C20 C21 -40(3) . . . . ?
C25 C26 C28 C23 81.7(15) . . . . ?
C25 C26 C27 C23 -79.3(19) . . . . ?
C19 N4 C24 C25 -110.4(19) . . . . ?
C24 N4 C19 C20 -151(2) . . . . ?
C24 C25 C26 C28 8.7(15) . . . . ?
C24 C25 C26 C27 80.3(14) . . . . ?
C26 C25 C24 N4 -90.7(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.544 -0.636 -0.824 4607.7 683.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.712
_oxdiff_exptl_absorpt_empirical_full_min 0.760
# start Validation Reply Form
_vrf_PLAT342_P2-SnInCuS          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02027 Ang.
RESPONSE: Because of the low diffraction intensity at high angles, the bond
precision on C-C bonds is low.
;
# end Validation Reply Form
#===END
####################################################################### 
# 
# 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_P2-SnInCuSO
_database_code_depnum_ccdc_archive 'CCDC 2049116'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;State Key Laboratory of Structural Chemistry
China
;
_audit_update_record             
;
2021-12-19 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cu3 In5 O2 S20 Sn5)'
_chemical_formula_sum            'Cu6 In10 O4 S40 Sn10'
_chemical_formula_weight         4062.74
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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'

_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      cubic
_space_group_IT_number           215
_space_group_name_H-M_alt        'P -4 3 m'
_space_group_name_Hall           'P -4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'

_cell_length_a                   16.7403(3)
_cell_length_b                   16.7403(3)
_cell_length_c                   16.7403(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4691.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11214
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5281
_cell_measurement_theta_min      2.4333
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.613
_exptl_absorpt_coefficient_mu    3.621
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33287
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.344
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1838
_reflns_number_total             1846
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1846
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0185
_refine_ls_restrained_S_all      1.081
_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)+(0.0284P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0496
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.82(3)
 0.18(3)
2. Shared sites
{In1, Sn1A}
3. Restrained distances
 O1-Sn1
 2.28 with sigma of 0.02
4. Rigid bond restraints
 Sn1, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S1, Sn1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(In1) = Uanis(Sn1A)
6. Others
 Fixed Sof: In1(0.41666) Sn1A(0.08333)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Sn2 Sn 0.66220(2) 0.33780(2) 0.66220(2) 0.06986(18) Uani 1 6 d S T P . .
In1 In 0.44648(2) 0.28312(2) 0.71688(2) 0.07310(14) Uani 0.8333 2 d S T P A 3
Sn1 Sn 0.22968(2) 0.22968(2) 0.77032(2) 0.0921(2) Uani 1 6 d DS TU P . .
Cu1 Cu 0.500000 0.33742(5) 0.500000 0.0672(2) Uani 1 4 d S T P A .
S4 S 0.57900(6) 0.42100(6) 0.57900(6) 0.0561(5) Uani 1 6 d S T P . .
S3 S 0.42252(6) 0.24711(7) 0.57748(6) 0.0656(3) Uani 1 2 d S T P . .
S2 S 0.58633(10) 0.25028(6) 0.74972(6) 0.0892(5) Uani 1 2 d S T P . .
S1 S 0.36556(11) 0.19670(7) 0.80330(7) 0.0954(5) Uani 1 2 d S TU P . .
O1 O 0.1501(4) 0.1501(4) 0.8499(4) 0.237(8) Uani 1 6 d DS TU P . .
Sn1A Sn 0.44648(2) 0.28312(2) 0.71688(2) 0.07310(14) Uani 0.1667 2 d S T P A 4


_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
Sn2 S4 2.412(2) . ?
Sn2 S2 2.4302(15) 12_665 ?
Sn2 S2 2.4301(15) . ?
Sn2 S2 2.4302(15) 6_566 ?
In1 S3 2.4433(8) . ?
In1 S3 2.4432(8) 8_656 ?
In1 S2 2.4669(17) . ?
In1 S1 2.4537(17) . ?
Sn1 S1 2.4050(19) . ?
Sn1 S1 2.4050(19) 8_656 ?
Sn1 S1 2.4050(19) 11_566 ?
Sn1 O1 2.307(11) . ?
Cu1 S4 2.3358(8) . ?
Cu1 S4 2.3358(8) 3_656 ?
Cu1 S3 2.3770(14) 3_656 ?
Cu1 S3 2.3769(14) . ?
S3 Sn1A 2.4433(8) . ?
S2 Sn1A 2.4669(17) . ?
S1 Sn1A 2.4537(17) . ?

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 Sn2 S2 113.22(4) . . ?
S4 Sn2 S2 113.22(4) . 6_566 ?
S4 Sn2 S2 113.22(4) . 12_665 ?
S2 Sn2 S2 105.47(4) . 12_665 ?
S2 Sn2 S2 105.47(4) . 6_566 ?
S2 Sn2 S2 105.47(4) 6_566 12_665 ?
S3 In1 S3 116.38(6) 8_656 . ?
S3 In1 S2 108.28(3) 8_656 . ?
S3 In1 S2 108.28(3) . . ?
S3 In1 S1 109.09(3) 8_656 . ?
S3 In1 S1 109.09(3) . . ?
S1 In1 S2 105.14(6) . . ?
S1 Sn1 S1 112.43(4) 11_566 8_656 ?
S1 Sn1 S1 112.43(4) 11_566 . ?
S1 Sn1 S1 112.43(4) 8_656 . ?
O1 Sn1 S1 106.32(4) . 11_566 ?
O1 Sn1 S1 106.32(4) . 8_656 ?
O1 Sn1 S1 106.32(4) . . ?
S4 Cu1 S4 106.40(9) . 3_656 ?
S4 Cu1 S3 112.39(3) 3_656 . ?
S4 Cu1 S3 112.39(3) . 3_656 ?
S4 Cu1 S3 112.39(3) . . ?
S4 Cu1 S3 112.39(3) 3_656 3_656 ?
S3 Cu1 S3 101.02(7) . 3_656 ?
Cu1 S4 Sn2 107.94(5) 6_566 . ?
Cu1 S4 Sn2 107.94(5) . . ?
Cu1 S4 Sn2 107.94(5) 10_656 . ?
Cu1 S4 Cu1 110.96(4) . 10_656 ?
Cu1 S4 Cu1 110.96(4) 10_656 6_566 ?
Cu1 S4 Cu1 110.96(4) . 6_566 ?
In1 S3 In1 104.64(5) . 11_566 ?
Cu1 S3 In1 105.95(4) . 11_566 ?
Cu1 S3 In1 105.94(4) . . ?
Cu1 S3 Sn1A 105.94(4) . . ?
Sn1A S3 In1 104.64(5) . 11_566 ?
Sn2 S2 In1 103.14(5) . . ?
Sn2 S2 Sn1A 103.14(5) . . ?
Sn1 S1 In1 104.56(6) . . ?
Sn1 S1 Sn1A 104.56(6) . . ?
S3 Sn1A S3 116.38(6) 8_656 . ?
S3 Sn1A S2 108.28(3) . . ?
S3 Sn1A S2 108.28(3) 8_656 . ?
S3 Sn1A S1 109.09(3) . . ?
S3 Sn1A S1 109.09(3) 8_656 . ?
S1 Sn1A S2 105.14(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.483 -0.649 -0.648 3102.4 756.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.82(3)
2 0.18(3)
# start Validation Reply Form
_vrf_PLAT242_P2-SnInCuSO         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Sn1 Check 
RESPONSE: It may be due to that the neighboring oxygen atoms are disordered.
;
_vrf_PLAT232_P2-SnInCuSO         
;
PROBLEM: Hirshfeld Test Diff (M-X)  Sn2      --S4       .       20.0 s.u.  
PROBLEM: Hirshfeld Test Diff (M-X)  Cu1      --S4       .       10.7 s.u. 
RESPONSE: It may be due to that the neighboring S atoms with high vibration.
;
# end Validation Reply Form
#===END
####################################################################### 
# 
# 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_P2-SnGaCuSO
_database_code_depnum_ccdc_archive 'CCDC 2049117'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;State Key Laboratory of Structural Chemistry
China
;
_audit_update_record             
;
2021-12-19 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_audit_creation_date             2021-02-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cu3 Ga5 O2 S20 Sn5)'
_chemical_formula_sum            'Cu6 Ga9.99 O4 S40 Sn10'
_chemical_formula_weight         3611.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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'

_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      cubic
_space_group_IT_number           215
_space_group_name_H-M_alt        'P -4 3 m'
_space_group_name_Hall           'P -4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'

_cell_length_a                   15.3751(8)
_cell_length_b                   15.3751(8)
_cell_length_c                   15.3751(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3634.6(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4584
_cell_measurement_theta_min      3.7484
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.939
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20517
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.305
_diffrn_reflns_theta_min         3.748
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1296
_reflns_number_total             1308
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1308
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.069
_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)+(0.0796P)²+10.6585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1540
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.78(8)
 0.22(8)
2. Shared sites
{Sn1A, Ga1}
3. Uiso/Uaniso restraints and constraints
Uiso(Ga1) = Uiso(Sn1A)
4. Others
 1*[Sof(Ga1)+Sof(Sn1A)]+1*[Sof(Ga1)+Sof(Sn1A)]=1 with esd of 0.001
 Sof(Sn1A)=0.16667*(1-FVAR(2))
 Sof(Ga1)=0.83333*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Sn2 Sn 0.33127(8) 0.33127(8) 0.66873(8) 0.0761(6) Uani 1 6 d S T P . .
Sn1 Sn 0.78512(10) 0.21488(10) 0.78512(10) 0.1129(11) Uani 1 6 d S T P . .
Ga1 Ga 0.55937(14) 0.27276(11) 0.72724(11) 0.0884(7) Uiso 0.8326(13) 2 d S T P
A 3
Cu1 Cu 0.500000 0.500000 0.6776(2) 0.0745(8) Uani 1 4 d S T P . .
S4 S 0.4187(2) 0.4187(2) 0.5813(2) 0.0593(15) Uani 1 6 d S T P . .
S3 S 0.5870(2) 0.4130(2) 0.7685(3) 0.0841(14) Uani 1 2 d S T P . .
S2 S 0.4178(4) 0.2374(2) 0.7626(2) 0.0982(16) Uani 1 2 d S T P . .
S1 S 0.6354(5) 0.1804(3) 0.8196(3) 0.118(2) Uani 1 2 d S T P . .
O1 O 0.8707(10) 0.1293(10) 0.8707(10) 0.158(15) Uani 1 6 d S T P . .
Sn1A Sn 0.55937(14) 0.27276(11) 0.72724(11) 0.0884(7) Uiso 0.1668(3) 2 d S T P
A 4


_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
Sn2 S4 2.329(7) . ?
Sn2 S2 2.437(6) 8_656 ?
Sn2 S2 2.437(6) . ?
Sn2 S2 2.437(6) 11_566 ?
Sn1 S1 2.421(8) 6_566 ?
Sn1 S1 2.421(8) . ?
Sn1 S1 2.421(7) 12_665 ?
Sn1 O1 2.28(3) . ?
Ga1 S3 2.287(3) . ?
Ga1 S3 2.287(3) 12_665 ?
Ga1 S2 2.309(7) . ?
Ga1 S1 2.323(6) . ?
Cu1 S4 2.306(3) 2_665 ?
Cu1 S4 2.306(3) . ?
Cu1 S3 2.352(5) . ?
Cu1 S3 2.352(5) 2_665 ?
S3 Sn1A 2.287(3) . ?
S2 Sn1A 2.309(7) . ?
S1 Sn1A 2.323(6) . ?

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 Sn2 S2 111.65(14) . 8_656 ?
S4 Sn2 S2 111.65(14) . 11_566 ?
S4 Sn2 S2 111.65(14) . . ?
S2 Sn2 S2 107.20(15) 8_656 . ?
S2 Sn2 S2 107.20(15) 8_656 11_566 ?
S2 Sn2 S2 107.20(15) 11_566 . ?
S1 Sn1 S1 111.60(13) . 6_566 ?
S1 Sn1 S1 111.60(13) 6_566 12_665 ?
S1 Sn1 S1 111.60(13) . 12_665 ?
O1 Sn1 S1 107.25(14) . 12_665 ?
O1 Sn1 S1 107.25(14) . . ?
O1 Sn1 S1 107.25(14) . 6_566 ?
S3 Ga1 S3 119.2(2) . 12_665 ?
S3 Ga1 S2 109.38(14) 12_665 . ?
S3 Ga1 S2 109.38(14) . . ?
S3 Ga1 S1 108.23(15) 12_665 . ?
S3 Ga1 S1 108.23(15) . . ?
S2 Ga1 S1 100.8(2) . . ?
S4 Cu1 S4 100.1(3) . 2_665 ?
S4 Cu1 S3 112.45(10) . 2_665 ?
S4 Cu1 S3 112.45(10) 2_665 2_665 ?
S4 Cu1 S3 112.45(10) . . ?
S4 Cu1 S3 112.44(10) 2_665 . ?
S3 Cu1 S3 107.1(3) 2_665 . ?
Cu1 S4 Sn2 104.76(16) 11_566 . ?
Cu1 S4 Sn2 104.76(16) . . ?
Cu1 S4 Sn2 104.76(16) 7_665 . ?
Cu1 S4 Cu1 113.74(13) . 7_665 ?
Cu1 S4 Cu1 113.74(13) . 11_566 ?
Cu1 S4 Cu1 113.74(13) 11_566 7_665 ?
Ga1 S3 Ga1 105.9(2) 6_566 . ?
Ga1 S3 Cu1 105.39(15) . . ?
Ga1 S3 Cu1 105.39(15) 6_566 . ?
Sn1A S3 Cu1 105.39(15) . . ?
Ga1 S2 Sn2 103.6(2) . . ?
Sn1A S2 Sn2 103.6(2) . . ?
Ga1 S1 Sn1 102.2(2) . . ?
Sn1A S1 Sn1 102.2(2) . . ?
S3 Sn1A S3 119.2(2) . 12_665 ?
S3 Sn1A S2 109.38(14) . . ?
S3 Sn1A S2 109.38(14) 12_665 . ?
S3 Sn1A S1 108.23(15) 12_665 . ?
S3 Sn1A S1 108.23(15) . . ?
S2 Sn1A S1 100.8(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.477 -0.684 -0.090 2139.5 330.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.78(8)
2 0.22(8)
# start Validation Reply Form
_vrf_PLAT241_P2-SnGaCuSO         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S1 Check 
RESPONSE: It may be due to that the sulfur atoms are disordered.
;
_vrf_PLAT242_P2-SnGaCuSO         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Sn1 Check
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         S4 Check
RESPONSE: It may be due to that the sulfur atoms are disordered.
;
# end Validation Reply Form
#===END
