# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_t3-1
_database_code_depnum_ccdc_archive 'CCDC 2162493'
loop_
_audit_author_name
_audit_author_address
'Sun Long' 'Changzhi University'
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_audit_creation_date             2022-10-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H15 In10 N2 S19'
_chemical_formula_sum            'C42 H78.50 In10 N11.50 S19'
_chemical_formula_weight         2502.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   15.6957(6)
_cell_length_b                   15.7514(5)
_cell_length_c                   20.2475(7)
_cell_angle_alpha                67.203(3)
_cell_angle_beta                 71.383(3)
_cell_angle_gamma                75.454(3)
_cell_volume                     4326.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15580
_cell_measurement_temperature    293
_cell_measurement_theta_max      68.6410
_cell_measurement_theta_min      4.3130
_shelx_estimated_absorpt_T_max   0.166
_shelx_estimated_absorpt_T_min   0.092
_exptl_absorpt_coefficient_mu    25.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2410
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53137
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.069
_diffrn_reflns_theta_min         4.320
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  74.00   0.50   10.00    --   51.50 -55.00 126.00  156
  2  ω     35.00 140.00   0.50   10.00    --   51.50  55.00 -90.00  210
  3  ω     92.00 144.00   0.50   10.00    --  101.30  55.00 -90.00  104
  4  ω     15.00 125.00   0.50   10.00    --  101.30 -55.00 126.00  220
  5  ω     26.00 133.00   0.50   10.00    --   51.50  19.00  60.00  214
  6  ω     82.00 137.00   0.50   10.00    --   51.50  82.00   0.00  110
  7  ω    -23.00  67.00   0.50   10.00    --   51.50 -57.00  60.00  180
  8  ω     93.00 134.00   0.50   10.00    --  101.30 -82.00 120.00   82
  9  ω     81.00 120.00   0.50   10.00    --  101.30  37.00  30.00   78
 10  ω    128.00 190.00   0.50   10.00    --  101.30  37.00  30.00  124
 11  ω     13.00  90.00   0.50   10.00    --  101.30 -82.00 -60.00  154
 12  ω     13.00 129.00   0.50   10.00    --  101.30 -82.00  30.00  232
 13  ω     15.00 134.00   0.50   10.00    --  101.30 -82.00-150.00  238
 14  ω     47.00  73.00   0.50   10.00    --  101.30 -19.00  30.00   52
 15  ω     99.00 130.00   0.50   10.00    --  101.30 -19.00  30.00   62
 16  ω    103.00 135.00   0.50   10.00    --  101.30 -82.00  60.00   64
 17  ω     20.00  45.00   0.50   10.00    --  101.30 -57.00-180.00   50
 18  ω     89.00 115.00   0.50   10.00    --  101.30 -57.00-180.00   52
 19  ω     54.00  81.00   0.50   10.00    --  101.30 -82.00  60.00   54
 20  ω     50.00 130.00   0.50   10.00    --  101.30 -19.00 -60.00  160
 21  ω     12.00  37.00   0.50   10.00    --  101.30 -19.00 -30.00   50
 22  ω     89.00 129.00   0.50   10.00    --  101.30 -19.00 -30.00   80
 23  ω     12.00  74.00   0.50   10.00    --  101.30 -82.00 120.00  124
 24  ω     85.00 115.00   0.50   10.00    --  101.30  37.00 150.00   60
 25  ω    128.00 154.00   0.50   10.00    --  101.30  37.00 150.00   52
 26  ω     95.00 128.00   0.50   10.00    --  101.30 -82.00 -90.00   66
 27  ω     85.00 110.00   0.50   10.00    --  101.30 -82.00 -30.00   50
 28  ω     12.00 111.00   0.50   10.00    --  101.30 -57.00 -60.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8976
_reflns_number_total             16189
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.151
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         16189
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0962
_refine_ls_restrained_S_all      1.175
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3111
_refine_ls_wR_factor_ref         0.3451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All S(H) groups
2. Restrained distances
 C7-C6
 1.54 with sigma of 0.02
 C5-C4
 1.54 with sigma of 0.02
 N1-N2
 2.4 with sigma of 0.04
 C6-C4
 2.46 with sigma of 0.02
 N1-C7
 1.44 with sigma of 0.02
 C1-C7
 2.42 with sigma of 0.02
 C2-C3
 1.54 with sigma of 0.02
 N2-C7
 1.48 with sigma of 0.02
 N2-C4
 1.48 with sigma of 0.02
 C5-N2
 2.42 with sigma of 0.02
 C6-N2
 2.42 with sigma of 0.02
 C3-N2
 1.48 with sigma of 0.02
 C6-C5
 1.5 with sigma of 0.02
 C7-C5
 2.45 with sigma of 0.02
 C2-C1
 1.54 with sigma of 0.02
 C6-C7
 1.54 with sigma of 0.02
 C3-C1
 2.44 with sigma of 0.04
 C1-C2
 1.54 with sigma of 0.02
 S1-In1
 2.44 with sigma of 0.02
3. Rigid bond restraints
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, C5
 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
 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
 In1, S3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim N1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C6 \\sim C7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C3 \\sim C2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
N2 \\sim C7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C4 \\sim N2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C4 \\sim C5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C6 \\sim C5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C3 \\sim N2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C2 \\sim C1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
In1 \\sim S3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(N2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N1)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.1
Uanis(S1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(S1) \\sim Ueq, Uanis(S1A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
5. Others
 Sof(S1A)=Sof(H1AA)=1-FVAR(1)
 Sof(S1)=Sof(H1)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C1(H1A,H1B), C4(H4A,H4B), C2(H2A,H2B), C6(H6A,H6B), C3(H3A,H3B)
6.b Tetrahedral OH refined with riding coordinates:
 S11(H11), S14(H14), S1(H1), S1A(H1AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In10 In 0.40523(6) 0.17631(7) 0.63227(5) 0.0989(3) Uani 1 1 d . . . . .
In6 In 0.18138(6) 0.17603(6) 0.57236(5) 0.0987(3) Uani 1 1 d . . . . .
In8 In 0.22680(7) -0.00554(6) 0.76969(5) 0.1014(3) Uani 1 1 d . . . . .
In4 In 0.24261(7) 0.20876(7) 0.82709(5) 0.1062(3) Uani 1 1 d . . . . .
In2 In 0.19718(7) 0.39181(6) 0.62891(5) 0.1031(3) Uani 1 1 d . . . . .
In5 In 0.34804(7) 0.34665(7) 0.45426(5) 0.1069(3) Uani 1 1 d . . . . .
In3 In 0.01947(7) 0.20970(7) 0.76605(5) 0.1079(3) Uani 1 1 d . . . . .
In9 In 0.43209(8) 0.00890(9) 0.82064(6) 0.1273(4) Uani 1 1 d . . . . .
In7 In 0.01877(8) 0.00954(9) 0.70735(7) 0.1311(4) Uani 1 1 d . . . . .
In1 In 0.05039(10) 0.40763(8) 0.81380(7) 0.1404(5) Uani 1 1 d D U . . .
S10 S 0.3154(2) 0.2913(2) 0.69470(16) 0.0863(7) Uani 1 1 d . . . . .
S19 S 0.3006(2) 0.0767(2) 0.63800(16) 0.0850(7) Uani 1 1 d . . . . .
S8 S 0.1382(2) 0.1099(2) 0.83167(16) 0.0890(8) Uani 1 1 d . . . . .
S6 S 0.0937(2) 0.2915(2) 0.63395(17) 0.0897(8) Uani 1 1 d . . . . .
S18 S 0.4759(2) 0.2577(3) 0.50593(19) 0.1034(9) Uani 1 1 d . . . . .
S5 S 0.2688(2) 0.4719(2) 0.50237(18) 0.1003(9) Uani 1 1 d . . . . .
S12 S 0.2516(2) 0.2555(3) 0.44591(18) 0.1029(9) Uani 1 1 d . . . . .
S15 S 0.1270(3) -0.1016(3) 0.7735(2) 0.1183(11) Uani 1 1 d . . . . .
S9 S 0.3587(3) 0.1141(3) 0.8897(2) 0.1247(12) Uani 1 1 d . . . . .
S16 S 0.3397(3) -0.1026(3) 0.8354(2) 0.1229(12) Uani 1 1 d . . . . .
S13 S 0.0822(3) 0.0804(3) 0.5755(2) 0.1247(12) Uani 1 1 d . . . . .
S17 S 0.5210(3) 0.0802(3) 0.6953(2) 0.1243(12) Uani 1 1 d . . . . .
S11 S 0.4182(3) 0.4279(3) 0.3239(2) 0.1283(13) Uani 1 1 d . . . . .
H11 H 0.4684 0.4765 0.3207 0.154 Uiso 1 1 calc R U . . .
S7 S -0.0813(3) 0.1157(3) 0.7691(2) 0.1251(12) Uani 1 1 d . . . . .
S3 S -0.0639(3) 0.3209(3) 0.8263(2) 0.1316(13) Uani 1 1 d . U . . .
S4 S 0.1597(4) 0.3210(3) 0.8867(2) 0.1338(14) Uani 1 1 d . . . . .
S2 S 0.1137(3) 0.5045(3) 0.6876(2) 0.1278(13) Uani 1 1 d . . . . .
S14 S -0.0843(9) -0.0843(10) 0.7155(8) 0.320(6) Uani 1 1 d . . . . .
H14 H -0.0439 -0.1417 0.6868 0.384 Uiso 1 1 calc R U . . .
S1 S -0.018(2) 0.5267(14) 0.8698(12) 0.270(11) Uani 0.55(4) 1 d D U P A 1
H1 H -0.0205 0.6016 0.8224 0.324 Uiso 0.55(4) 1 calc R U P A 1
N2 N 0.6649(16) -0.1017(14) 0.9216(13) 0.245(9) Uani 1 1 d D U . . .
C5 C 0.6826(17) 0.0608(16) 0.8815(17) 0.254(11) Uani 1 1 d D U . . .
H5A H 0.7253 0.1036 0.8487 0.304 Uiso 1 1 calc R U . . .
H5B H 0.6491 0.0807 0.9237 0.304 Uiso 1 1 calc R U . . .
C7 C 0.5934(15) -0.0431(14) 0.8841(14) 0.203(8) Uani 1 1 d D U . . .
C1 C 0.5128(18) -0.1746(17) 0.9307(16) 0.236(10) Uani 1 1 d D U . . .
H1A H 0.5269 -0.2178 0.9039 0.283 Uiso 1 1 calc R U . B 2
H1B H 0.4474 -0.1651 0.9498 0.283 Uiso 1 1 calc R U . B 2
C4 C 0.7315(16) -0.040(2) 0.9063(17) 0.268(12) Uani 1 1 d D U . . .
H4A H 0.7844 -0.0497 0.8675 0.322 Uiso 1 1 calc R U . . .
H4B H 0.7512 -0.0526 0.9504 0.322 Uiso 1 1 calc R U . . .
C2 C 0.557(2) -0.220(2) 0.9968(15) 0.265(11) Uani 1 1 d D U . . .
H2A H 0.5518 -0.2861 1.0196 0.319 Uiso 1 1 calc R U . . .
H2B H 0.5294 -0.1900 1.0338 0.319 Uiso 1 1 calc R U . . .
C6 C 0.6178(15) 0.0537(14) 0.8407(15) 0.236(10) Uani 1 1 d D U . . .
H6A H 0.5643 0.1006 0.8425 0.284 Uiso 1 1 calc R U . . .
H6B H 0.6482 0.0600 0.7895 0.284 Uiso 1 1 calc R U . . .
C3 C 0.6575(19) -0.2039(18) 0.9589(16) 0.245(10) Uani 1 1 d D U . . .
H3A H 0.6926 -0.2306 0.9958 0.294 Uiso 1 1 calc R U . . .
H3B H 0.6828 -0.2353 0.9226 0.294 Uiso 1 1 calc R U . . .
N1 N 0.5396(11) -0.0899(12) 0.8811(9) 0.154(5) Uani 1 1 d D U . . .
S1A S -0.086(3) 0.520(2) 0.8786(16) 0.288(14) Uani 0.45(4) 1 d . U P A 2
H1AA H -0.1378 0.5595 0.8400 0.346 Uiso 0.45(4) 1 calc R U P A 2


_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
In10 S10 2.494(3) . ?
In10 S19 2.491(3) . ?
In10 S18 2.404(3) . ?
In10 S17 2.413(4) . ?
In6 S19 2.494(3) . ?
In6 S6 2.483(3) . ?
In6 S12 2.397(3) . ?
In6 S13 2.394(4) . ?
In8 S19 2.497(3) . ?
In8 S8 2.490(3) . ?
In8 S15 2.403(4) . ?
In8 S16 2.412(4) . ?
In4 S10 2.504(3) . ?
In4 S8 2.487(3) . ?
In4 S9 2.407(4) . ?
In4 S4 2.402(4) . ?
In2 S10 2.488(3) . ?
In2 S6 2.491(3) . ?
In2 S5 2.406(3) . ?
In2 S2 2.399(4) . ?
In5 S18 2.425(4) . ?
In5 S5 2.423(4) . ?
In5 S12 2.413(3) . ?
In5 S11 2.460(4) . ?
In3 S8 2.490(3) . ?
In3 S6 2.503(3) . ?
In3 S7 2.396(4) . ?
In3 S3 2.398(4) . ?
In9 S9 2.416(4) . ?
In9 S16 2.424(5) . ?
In9 S17 2.442(4) . ?
In9 N1 2.299(15) . ?
In7 S15 2.427(5) . ?
In7 S13 2.432(4) . ?
In7 S7 2.424(5) . ?
In7 S14 2.381(9) . ?
In1 S3 2.413(5) . ?
In1 S4 2.421(5) . ?
In1 S2 2.442(4) . ?
In1 S1 2.411(15) . ?
In1 S1A 2.74(4) . ?
S11 H11 1.2000 . ?
S14 H14 1.2000 . ?
S1 H1 1.2000 . ?
N2 C7 1.472(16) . ?
N2 C4 1.486(17) . ?
N2 C3 1.507(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.540(17) . ?
C5 C6 1.549(17) . ?
C7 C6 1.511(12) . ?
C7 N1 1.281(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.541(13) . ?
C1 N1 1.39(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.560(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
S1A H1AA 1.2000 . ?

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
S19 In10 S10 108.51(10) . . ?
S18 In10 S10 109.44(12) . . ?
S18 In10 S19 110.53(11) . . ?
S18 In10 S17 109.37(14) . . ?
S17 In10 S10 109.55(13) . . ?
S17 In10 S19 109.42(14) . . ?
S6 In6 S19 109.12(10) . . ?
S12 In6 S19 109.62(12) . . ?
S12 In6 S6 109.64(12) . . ?
S13 In6 S19 109.58(14) . . ?
S13 In6 S6 110.05(14) . . ?
S13 In6 S12 108.82(13) . . ?
S8 In8 S19 110.00(10) . . ?
S15 In8 S19 109.12(12) . . ?
S15 In8 S8 109.62(13) . . ?
S15 In8 S16 108.90(15) . . ?
S16 In8 S19 110.55(13) . . ?
S16 In8 S8 108.63(13) . . ?
S8 In4 S10 108.97(10) . . ?
S9 In4 S10 109.34(13) . . ?
S9 In4 S8 110.26(13) . . ?
S4 In4 S10 109.58(13) . . ?
S4 In4 S8 110.17(15) . . ?
S4 In4 S9 108.51(15) . . ?
S10 In2 S6 108.58(10) . . ?
S5 In2 S10 109.53(12) . . ?
S5 In2 S6 110.07(11) . . ?
S2 In2 S10 109.33(14) . . ?
S2 In2 S6 110.32(14) . . ?
S2 In2 S5 108.99(13) . . ?
S18 In5 S11 104.14(14) . . ?
S5 In5 S18 113.38(12) . . ?
S5 In5 S11 103.72(14) . . ?
S12 In5 S18 115.25(13) . . ?
S12 In5 S5 115.22(13) . . ?
S12 In5 S11 103.08(13) . . ?
S8 In3 S6 109.39(10) . . ?
S7 In3 S8 110.00(14) . . ?
S7 In3 S6 108.70(13) . . ?
S7 In3 S3 109.90(16) . . ?
S3 In3 S8 108.60(14) . . ?
S3 In3 S6 110.22(13) . . ?
S9 In9 S16 114.58(16) . . ?
S9 In9 S17 115.07(16) . . ?
S16 In9 S17 116.23(16) . . ?
N1 In9 S9 104.7(4) . . ?
N1 In9 S16 99.7(4) . . ?
N1 In9 S17 103.7(4) . . ?
S15 In7 S13 114.32(16) . . ?
S7 In7 S15 115.05(15) . . ?
S7 In7 S13 115.22(16) . . ?
S14 In7 S15 103.4(4) . . ?
S14 In7 S13 105.0(3) . . ?
S14 In7 S7 101.6(4) . . ?
S3 In1 S4 114.63(16) . . ?
S3 In1 S2 115.06(17) . . ?
S3 In1 S1A 87.9(10) . . ?
S4 In1 S2 115.42(17) . . ?
S4 In1 S1A 113.2(8) . . ?
S2 In1 S1A 107.1(7) . . ?
S1 In1 S3 110.0(9) . . ?
S1 In1 S4 99.4(7) . . ?
S1 In1 S2 99.7(6) . . ?
In10 S10 In4 110.27(12) . . ?
In2 S10 In10 109.66(11) . . ?
In2 S10 In4 110.14(12) . . ?
In10 S19 In6 109.36(11) . . ?
In10 S19 In8 109.86(11) . . ?
In6 S19 In8 109.39(11) . . ?
In4 S8 In8 109.14(12) . . ?
In4 S8 In3 109.46(12) . . ?
In3 S8 In8 109.33(12) . . ?
In6 S6 In2 109.74(11) . . ?
In6 S6 In3 110.05(12) . . ?
In2 S6 In3 109.45(12) . . ?
In10 S18 In5 103.39(12) . . ?
In2 S5 In5 103.48(12) . . ?
In6 S12 In5 103.86(12) . . ?
In8 S15 In7 103.18(14) . . ?
In4 S9 In9 102.46(14) . . ?
In8 S16 In9 102.24(15) . . ?
In6 S13 In7 102.74(15) . . ?
In10 S17 In9 102.57(15) . . ?
In5 S11 H11 109.5 . . ?
In3 S7 In7 103.29(14) . . ?
In3 S3 In1 103.56(16) . . ?
In4 S4 In1 102.29(15) . . ?
In2 S2 In1 102.81(14) . . ?
In7 S14 H14 109.5 . . ?
In1 S1 H1 109.5 . . ?
C7 N2 C4 106.2(11) . . ?
C7 N2 C3 116.9(19) . . ?
C4 N2 C3 137(2) . . ?
H5A C5 H5B 109.2 . . ?
C4 C5 H5A 111.3 . . ?
C4 C5 H5B 111.3 . . ?
C4 C5 C6 102.4(12) . . ?
C6 C5 H5A 111.3 . . ?
C6 C5 H5B 111.3 . . ?
N2 C7 C6 110.1(12) . . ?
N1 C7 N2 113.3(16) . . ?
N1 C7 C6 133.9(19) . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
N1 C1 C2 115.7(19) . . ?
N2 C4 C5 106.6(13) . . ?
N2 C4 H4A 110.4 . . ?
N2 C4 H4B 110.4 . . ?
C5 C4 H4A 110.4 . . ?
C5 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C1 C2 H2A 111.4 . . ?
C1 C2 H2B 111.4 . . ?
C1 C2 C3 101.8(18) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
C5 C6 H6A 111.3 . . ?
C5 C6 H6B 111.3 . . ?
C7 C6 C5 102.3(11) . . ?
C7 C6 H6A 111.3 . . ?
C7 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
N2 C3 C2 111(2) . . ?
N2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C7 N1 In9 110.1(14) . . ?
C7 N1 C1 128.8(18) . . ?
C1 N1 In9 114.7(14) . . ?
In1 S1A H1AA 109.5 . . ?

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
N2 C7 C6 C5 -24(3) . . . . ?
N2 C7 N1 In9 -179.5(17) . . . . ?
N2 C7 N1 C1 31(4) . . . . ?
C7 N2 C4 C5 18(3) . . . . ?
C7 N2 C3 C2 -38(3) . . . . ?
C1 C2 C3 N2 59(3) . . . . ?
C4 N2 C7 C6 4(3) . . . . ?
C4 N2 C7 N1 168(2) . . . . ?
C4 N2 C3 C2 147(3) . . . . ?
C4 C5 C6 C7 34(3) . . . . ?
C2 C1 N1 In9 -151(2) . . . . ?
C2 C1 N1 C7 -3(4) . . . . ?
C6 C5 C4 N2 -33(3) . . . . ?
C6 C7 N1 In9 -20(4) . . . . ?
C6 C7 N1 C1 -170(3) . . . . ?
C3 N2 C7 C6 -172(3) . . . . ?
C3 N2 C7 N1 -8(4) . . . . ?
C3 N2 C4 C5 -167(3) . . . . ?
N1 C7 C6 C5 176(3) . . . . ?
N1 C1 C2 C3 -42(4) . . . . ?

_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 -0.819 -0.547 -0.663 2630.6 525.8 ?

_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
;
# start Validation Reply Form
_vrf_PLAT342_t3-1                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.04 Ang.  
RESPONSE: This problem reflects the accuracy of the C-C bond, which
is usually determined by the crystal itself and will not affect the correctness of
the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_t3-4
_database_code_depnum_ccdc_archive 'CCDC 2162543'
loop_
_audit_author_name
_audit_author_address
'Sun Long' 'Changzhi University'
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_audit_creation_date             2022-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H24 In10 N4 S17, 2(C7 H13 N2)'
_chemical_formula_sum            'C30 H62 In10 N10 S17'
_chemical_formula_weight         2256.11
_chemical_melting_point          ?
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.4044(6)
_cell_length_b                   27.2254(8)
_cell_length_c                   25.6704(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.398(3)
_cell_angle_gamma                90
_cell_volume                     14610.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9263
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.5970
_cell_measurement_theta_min      3.7620
_shelx_estimated_absorpt_T_max   0.651
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    3.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8592
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            13837
_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         25.681
_diffrn_reflns_theta_min         3.406
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 16.0710
_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      0.00  60.00   1.00   27.67    --   19.37  77.00 -90.00   60
  2  ω     10.00  85.00   1.00   27.67    --   19.37  77.00  30.00   75
  3  ω     34.00  79.00   1.00   27.67    --   19.37  77.00 -60.00   45
  4  ω      6.00  48.00   1.00   27.67    --  -19.69  77.00 150.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9930
_reflns_number_total             13837
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.334
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         13837
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+17.0162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1477
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2. Restrained distances
 N5-C15
 1.34 with sigma of 0.02
 N7-C28
 1.45 with sigma of 0.02
 C22-N7
 1.34 with sigma of 0.02
 C20-C19
 1.54 with sigma of 0.02
 C19-C18
 2.45 with sigma of 0.04
 C27-N7
 2.44 with sigma of 0.04
 C15-C21
 2.45 with sigma of 0.04
 C19-N6
 1.44 with sigma of 0.02
 N5-C16
 2.45 with sigma of 0.04
 C21-N5
 1.45 with sigma of 0.02
 C8-C14
 2.45 with sigma of 0.04
 N3-C8
 1.34 with sigma of 0.04
 N3-C14
 1.45 with sigma of 0.04
 N3-N4
 2.45 with sigma of 0.04
 N3-C9
 2.45 with sigma of 0.04
 C8-C9
 1.54 with sigma of 0.02
 C14-N3
 1.45 with sigma of 0.02
 C8-N3
 1.34 with sigma of 0.02
 C28-C22
 2.45 with sigma of 0.04
 C27-C28
 1.54 with sigma of 0.02
 N8-C26
 1.44 with sigma of 0.02
 C26-C27
 1.54 with sigma of 0.02
 C28-C26
 2.48 with sigma of 0.04
 C26-C28
 2.48 with sigma of 0.04
 C27-N8
 2.44 with sigma of 0.04
 C15-N5
 1.34 with sigma of 0.02
3. Rigid bond restraints
 N7, C28, C27, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, C14, C13, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, C19, C16, C17, C15, N5, C20, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C4, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, N8, C24, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C24) \\sim Ueq, :
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(N5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C14) \\sim Ueq: with
sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C22) \\sim
Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.01
Uanis(N4) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.03
Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C11) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N8) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C26) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C14) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C21(H21A,H21B), C16(H16A,H16B), C19(H19A,H19B), C17(H17A,
 H17B), C20(H20A,H20B), C24(H24A,H24B), C9(H9A,H9B), C6(H6A,H6B), C5(H5A,H5B),
 C7(H7A,H7B), C26(H26A,H26B), C2(H2A,H2B), C25(H25A,H25B), C4(H4A,H4B),
 C23(H23A,H23B), C12(H12A,H12B), C3(H3A,H3B), C27(H27A,H27B), C10(H10A,H10B),
 C14(H14A,H14B), C11(H11A,H11B), C13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In9 In 0.52442(3) 0.46545(2) 0.16322(2) 0.03516(15) Uani 1 1 d . . . . .
In8 In 0.55108(3) 0.31739(2) 0.15791(2) 0.03636(15) Uani 1 1 d . . . . .
In10 In 0.68615(3) 0.40804(2) 0.17116(2) 0.03721(15) Uani 1 1 d . . . . .
In6 In 0.44588(3) 0.44926(2) 0.29406(2) 0.03728(15) Uani 1 1 d . . . . .
In7 In 0.62255(3) 0.39152(2) 0.29504(2) 0.03734(15) Uani 1 1 d . . . . .
In4 In 0.37155(3) 0.37353(2) 0.15414(2) 0.03822(16) Uani 1 1 d . . . . .
In5 In 0.35862(3) 0.50959(2) 0.16922(2) 0.04135(16) Uani 1 1 d . . . . .
In2 In 0.46680(3) 0.30022(2) 0.28610(2) 0.04062(16) Uani 1 1 d . . . . .
In1 In 0.53683(3) 0.37390(3) 0.40773(2) 0.05113(19) Uani 1 1 d . . . . .
In3 In 0.40547(3) 0.23933(2) 0.15321(3) 0.05150(19) Uani 1 1 d . . . . .
S11 S 0.47486(9) 0.38599(7) 0.12549(8) 0.0338(4) Uani 1 1 d . . . . .
S13 S 0.54836(9) 0.46165(7) 0.26323(8) 0.0349(4) Uani 1 1 d . . . . .
S9 S 0.57017(10) 0.31297(8) 0.25747(8) 0.0364(5) Uani 1 1 d . . . . .
S7 S 0.39461(10) 0.37100(7) 0.25438(8) 0.0355(4) Uani 1 1 d . . . . .
S17 S 0.78971(9) 0.41544(8) 0.13812(9) 0.0416(5) Uani 1 1 d . . . . .
S15 S 0.64937(10) 0.32968(8) 0.12902(9) 0.0442(5) Uani 1 1 d . . . . .
S16 S 0.62138(10) 0.47725(9) 0.13214(9) 0.0444(5) Uani 1 1 d . . . . .
S14 S 0.72148(10) 0.40357(9) 0.26733(9) 0.0445(5) Uani 1 1 d . . . . .
S4 S 0.29793(10) 0.43986(9) 0.12618(10) 0.0492(6) Uani 1 1 d . . . . .
S5 S 0.37502(12) 0.51693(9) 0.26489(9) 0.0486(6) Uani 1 1 d . . . . .
S12 S 0.45021(11) 0.53049(9) 0.13106(11) 0.0552(6) Uani 1 1 d . . . . .
S10 S 0.50374(12) 0.24129(9) 0.12124(10) 0.0543(6) Uani 1 1 d . . . . .
S2 S 0.41603(12) 0.22544(9) 0.24814(11) 0.0556(6) Uani 1 1 d . . . . .
S3 S 0.32277(12) 0.29755(10) 0.11602(10) 0.0573(7) Uani 1 1 d . . . . .
S6 S 0.46539(13) 0.44377(10) 0.39008(9) 0.0555(6) Uani 1 1 d . . . . .
S1 S 0.48446(14) 0.29573(10) 0.38200(10) 0.0603(7) Uani 1 1 d . . . . .
S8 S 0.64342(12) 0.38562(12) 0.39057(9) 0.0629(7) Uani 1 1 d . . . . .
N1 N 0.5656(5) 0.3651(5) 0.4950(3) 0.090(3) Uani 1 1 d . . . . .
N6 N 0.2342(6) 0.3511(7) 0.2669(6) 0.124(4) Uani 1 1 d D U . . .
N5 N 0.2361(6) 0.4369(5) 0.3009(6) 0.162(5) Uani 1 1 d D U . . .
H5 H 0.2468 0.4589 0.3264 0.195 Uiso 1 1 calc R U . . .
N7 N 0.3720(8) 0.4054(6) -0.0188(6) 0.154(6) Uiso 1 1 d D . . . .
H7 H 0.3575 0.4357 -0.0199 0.185 Uiso 1 1 calc R U . . .
C15 C 0.2500(7) 0.3867(6) 0.3048(7) 0.112(4) Uani 1 1 d D U . . .
C22 C 0.4345(7) 0.3916(6) -0.0133(5) 0.086(4) Uani 1 1 d D U . . .
N3 N 0.3682(6) 0.1749(5) 0.1050(6) 0.130(5) Uani 1 1 d D U . . .
N8 N 0.4596(7) 0.3497(7) -0.0146(5) 0.131(5) Uani 1 1 d D U . . .
C1 C 0.5969(7) 0.3915(6) 0.5246(5) 0.099(4) Uani 1 1 d . U . . .
C18 C 0.2596(8) 0.3069(7) 0.2859(7) 0.121(6) Uani 1 1 d D . . . .
H18A H 0.2923 0.2967 0.2660 0.145 Uiso 1 1 calc R U . . .
H18B H 0.2255 0.2816 0.2803 0.145 Uiso 1 1 calc R U . . .
C8 C 0.3952(7) 0.1355(6) 0.1054(6) 0.113(5) Uani 1 1 d D U . . .
C21 C 0.1996(7) 0.4463(6) 0.2447(7) 0.149(6) Uani 1 1 d D U . . .
H21A H 0.2298 0.4615 0.2252 0.179 Uiso 1 1 calc R U . . .
H21B H 0.1667 0.4714 0.2468 0.179 Uiso 1 1 calc R U . . .
C16 C 0.2894(7) 0.3662(6) 0.3521(6) 0.118(5) Uani 1 1 d D U . . .
H16A H 0.2718 0.3738 0.3838 0.141 Uiso 1 1 calc R U . . .
H16B H 0.3336 0.3791 0.3578 0.141 Uiso 1 1 calc R U . . .
C19 C 0.2023(7) 0.3565(6) 0.2107(6) 0.137(5) Uani 1 1 d D U . . .
H19A H 0.1740 0.3282 0.1986 0.164 Uiso 1 1 calc R U . . .
H19B H 0.2342 0.3590 0.1880 0.164 Uiso 1 1 calc R U . . .
C17 C 0.2882(10) 0.3103(7) 0.3416(10) 0.172(9) Uani 1 1 d . U . . .
H17A H 0.3320 0.2965 0.3494 0.206 Uiso 1 1 calc R U . . .
H17B H 0.2622 0.2930 0.3634 0.206 Uiso 1 1 calc R U . . .
C20 C 0.1644(8) 0.4029(6) 0.2083(9) 0.180(8) Uani 1 1 d D U . . .
H20A H 0.1238 0.3955 0.2193 0.216 Uiso 1 1 calc R U . . .
H20B H 0.1535 0.4143 0.1709 0.216 Uiso 1 1 calc R U . . .
N2 N 0.6330(6) 0.3814(6) 0.5740(4) 0.110(4) Uani 1 1 d . . . . .
N4 N 0.3935(6) 0.1017(4) 0.0647(6) 0.113(4) Uani 1 1 d D U . . .
C24 C 0.5493(9) 0.3960(7) -0.0005(7) 0.133(6) Uani 1 1 d . U . . .
H24A H 0.5733 0.4036 -0.0284 0.159 Uiso 1 1 calc R U . . .
H24B H 0.5775 0.4017 0.0350 0.159 Uiso 1 1 calc R U . . .
C9 C 0.4217(9) 0.1188(5) 0.1637(6) 0.133(6) Uani 1 1 d D U . . .
H9A H 0.4503 0.1433 0.1852 0.159 Uiso 1 1 calc R U . . .
H9B H 0.3878 0.1085 0.1823 0.159 Uiso 1 1 calc R U . . .
C6 C 0.6423(9) 0.2970(6) 0.5471(7) 0.134(6) Uani 1 1 d . U . . .
H6A H 0.6764 0.3008 0.5268 0.161 Uiso 1 1 calc R U . . .
H6B H 0.6427 0.2628 0.5602 0.161 Uiso 1 1 calc R U . . .
C5 C 0.6521(9) 0.3332(7) 0.5935(6) 0.138(7) Uani 1 1 d . U . . .
H5A H 0.6264 0.3228 0.6194 0.166 Uiso 1 1 calc R U . . .
H5B H 0.6977 0.3335 0.6121 0.166 Uiso 1 1 calc R U . . .
C7 C 0.5777(10) 0.3098(6) 0.5127(6) 0.150(7) Uani 1 1 d . U . . .
H7A H 0.5445 0.3002 0.5323 0.180 Uiso 1 1 calc R U . . .
H7B H 0.5712 0.2894 0.4801 0.180 Uiso 1 1 calc R U . . .
C26 C 0.4261(11) 0.3026(7) -0.0205(9) 0.201(11) Uani 1 1 d D U . . .
H26A H 0.4301 0.2863 0.0146 0.242 Uiso 1 1 calc R U . . .
H26B H 0.4435 0.2805 -0.0445 0.242 Uiso 1 1 calc R U . . .
C2 C 0.5912(10) 0.4463(6) 0.5154(7) 0.166(7) Uani 1 1 d . U . . .
H2A H 0.5472 0.4574 0.5157 0.200 Uiso 1 1 calc R U . . .
H2B H 0.6007 0.4548 0.4804 0.200 Uiso 1 1 calc R U . . .
C25 C 0.5238(10) 0.3400(8) -0.0059(8) 0.158(7) Uani 1 1 d . U . . .
H25A H 0.5355 0.3228 -0.0364 0.189 Uiso 1 1 calc R U . . .
H25B H 0.5391 0.3210 0.0273 0.189 Uiso 1 1 calc R U . . .
C4 C 0.6594(10) 0.4275(7) 0.6008(7) 0.149(6) Uani 1 1 d . U . . .
H4A H 0.7066 0.4253 0.6116 0.178 Uiso 1 1 calc R U . . .
H4B H 0.6422 0.4329 0.6333 0.178 Uiso 1 1 calc R U . . .
C23 C 0.4837(9) 0.4302(7) -0.0081(6) 0.144(6) Uani 1 1 d . U . . .
H23A H 0.4841 0.4513 0.0233 0.173 Uiso 1 1 calc R U . . .
H23B H 0.4778 0.4508 -0.0405 0.173 Uiso 1 1 calc R U . . .
C12 C 0.3721(12) 0.1077(7) 0.0085(8) 0.178(10) Uani 1 1 d . . . . .
H12A H 0.3307 0.0909 -0.0045 0.214 Uiso 1 1 calc R U . . .
H12B H 0.4039 0.0944 -0.0107 0.214 Uiso 1 1 calc R U . . .
C3 C 0.6397(11) 0.4713(8) 0.5607(7) 0.186(8) Uani 1 1 d . U . . .
H3A H 0.6196 0.4984 0.5771 0.223 Uiso 1 1 calc R U . . .
H3B H 0.6769 0.4843 0.5479 0.223 Uiso 1 1 calc R U . . .
C27 C 0.3569(10) 0.3151(8) -0.0442(10) 0.202(11) Uani 1 1 d D U . . .
H27A H 0.3514 0.3184 -0.0833 0.242 Uiso 1 1 calc R U . . .
H27B H 0.3295 0.2876 -0.0373 0.242 Uiso 1 1 calc R U . . .
C10 C 0.4578(11) 0.0753(8) 0.1459(9) 0.178(8) Uani 1 1 d . U . . .
H10A H 0.5028 0.0847 0.1474 0.214 Uiso 1 1 calc R U . . .
H10B H 0.4575 0.0471 0.1702 0.214 Uiso 1 1 calc R U . . .
C14 C 0.3388(13) 0.1835(7) 0.0456(8) 0.196(10) Uani 1 1 d D U . . .
H14A H 0.2946 0.1706 0.0397 0.235 Uiso 1 1 calc R U . . .
H14B H 0.3349 0.2196 0.0411 0.235 Uiso 1 1 calc R U . . .
C11 C 0.4266(12) 0.0611(8) 0.0907(9) 0.193(9) Uani 1 1 d . U . . .
H11A H 0.4593 0.0501 0.0712 0.232 Uiso 1 1 calc R U . . .
H11B H 0.3966 0.0336 0.0914 0.232 Uiso 1 1 calc R U . . .
C28 C 0.3347(9) 0.3616(8) -0.0224(7) 0.188(10) Uani 1 1 d D U . . .
C13 C 0.3648(13) 0.1657(10) 0.0004(9) 0.196(10) Uani 1 1 d . U . . .
H13A H 0.4067 0.1811 0.0005 0.235 Uiso 1 1 calc R U . . .
H13B H 0.3351 0.1735 -0.0339 0.235 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In9 S11 2.510(2) . ?
In9 S13 2.510(2) . ?
In9 S16 2.399(2) . ?
In9 S12 2.403(2) . ?
In8 S11 2.502(2) . ?
In8 S9 2.503(2) . ?
In8 S15 2.400(2) . ?
In8 S10 2.407(2) . ?
In10 S17 2.546(2) . ?
In10 S15 2.444(2) . ?
In10 S16 2.425(2) . ?
In10 S14 2.425(2) . ?
In6 S13 2.509(2) . ?
In6 S7 2.510(2) . ?
In6 S5 2.402(2) . ?
In6 S6 2.415(2) . ?
In7 S13 2.505(2) . ?
In7 S9 2.509(2) . ?
In7 S14 2.397(2) . ?
In7 S8 2.402(2) . ?
In4 S11 2.499(2) . ?
In4 S7 2.515(2) . ?
In4 S4 2.403(2) . ?
In4 S3 2.427(2) . ?
In5 S17 2.544(2) 6_565 ?
In5 S4 2.428(2) . ?
In5 S5 2.413(2) . ?
In5 S12 2.440(2) . ?
In2 S9 2.501(2) . ?
In2 S7 2.495(2) . ?
In2 S2 2.413(2) . ?
In2 S1 2.412(2) . ?
In1 S6 2.422(3) . ?
In1 S1 2.430(3) . ?
In1 S8 2.436(3) . ?
In1 N1 2.205(8) . ?
In3 S10 2.417(3) . ?
In3 S2 2.428(3) . ?
In3 S3 2.415(3) . ?
In3 N3 2.195(12) . ?
S17 In5 2.544(2) 6_665 ?
N1 C1 1.150(16) . ?
N1 C7 1.577(18) . ?
N6 C15 1.36(2) . ?
N6 C18 1.368(19) . ?
N6 C19 1.465(14) . ?
N5 H5 0.8800 . ?
N5 C15 1.400(12) . ?
N5 C21 1.508(15) . ?
N7 H7 0.8800 . ?
N7 C22 1.367(14) . ?
N7 C28 1.429(16) . ?
C15 C16 1.434(19) . ?
C22 N8 1.265(18) . ?
C22 C23 1.472(19) . ?
N3 C8 1.218(13) . ?
N3 C14 1.538(14) . ?
N8 C26 1.463(16) . ?
N8 C25 1.37(2) . ?
C1 N2 1.363(16) . ?
C1 C2 1.51(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.43(2) . ?
C8 N4 1.387(18) . ?
C8 C9 1.551(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.59(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.54(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.494(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N2 C5 1.43(2) . ?
N2 C4 1.48(2) . ?
N4 C12 1.43(2) . ?
N4 C11 1.40(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.61(2) . ?
C24 C23 1.66(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.54(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.52(2) . ?
C6 C7 1.51(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.54(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.57(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.60(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.502(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.48(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.47(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

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
S13 In9 S11 109.61(7) . . ?
S16 In9 S11 108.12(8) . . ?
S16 In9 S13 110.14(7) . . ?
S16 In9 S12 110.01(8) . . ?
S12 In9 S11 108.00(8) . . ?
S12 In9 S13 110.88(8) . . ?
S11 In8 S9 109.11(7) . . ?
S15 In8 S11 110.21(7) . . ?
S15 In8 S9 111.13(7) . . ?
S15 In8 S10 108.81(8) . . ?
S10 In8 S11 108.83(8) . . ?
S10 In8 S9 108.71(8) . . ?
S15 In10 S17 98.19(7) . . ?
S16 In10 S17 105.21(7) . . ?
S16 In10 S15 113.21(8) . . ?
S16 In10 S14 119.03(8) . . ?
S14 In10 S17 103.87(7) . . ?
S14 In10 S15 114.02(8) . . ?
S13 In6 S7 108.78(7) . . ?
S5 In6 S13 109.56(8) . . ?
S5 In6 S7 109.44(8) . . ?
S5 In6 S6 108.96(8) . . ?
S6 In6 S13 111.03(8) . . ?
S6 In6 S7 109.05(8) . . ?
S13 In7 S9 108.95(7) . . ?
S14 In7 S13 109.72(8) . . ?
S14 In7 S9 110.67(8) . . ?
S14 In7 S8 109.25(8) . . ?
S8 In7 S13 110.46(9) . . ?
S8 In7 S9 107.77(9) . . ?
S11 In4 S7 108.25(7) . . ?
S4 In4 S11 112.03(8) . . ?
S4 In4 S7 107.36(8) . . ?
S4 In4 S3 108.81(8) . . ?
S3 In4 S11 109.17(8) . . ?
S3 In4 S7 111.24(8) . . ?
S4 In5 S17 105.49(7) . 6_565 ?
S4 In5 S12 113.40(9) . . ?
S5 In5 S17 101.58(8) . 6_565 ?
S5 In5 S4 118.33(9) . . ?
S5 In5 S12 115.81(9) . . ?
S12 In5 S17 98.54(7) . 6_565 ?
S7 In2 S9 108.78(7) . . ?
S2 In2 S9 110.41(8) . . ?
S2 In2 S7 109.04(8) . . ?
S1 In2 S9 110.63(9) . . ?
S1 In2 S7 108.82(8) . . ?
S1 In2 S2 109.13(9) . . ?
S6 In1 S1 113.65(10) . . ?
S6 In1 S8 116.21(10) . . ?
S1 In1 S8 117.45(10) . . ?
N1 In1 S6 107.6(3) . . ?
N1 In1 S1 101.1(3) . . ?
N1 In1 S8 97.4(3) . . ?
S10 In3 S2 116.35(9) . . ?
S3 In3 S10 117.96(10) . . ?
S3 In3 S2 113.66(9) . . ?
N3 In3 S10 93.6(3) . . ?
N3 In3 S2 112.7(4) . . ?
N3 In3 S3 98.9(4) . . ?
In8 S11 In9 108.88(7) . . ?
In4 S11 In9 109.32(8) . . ?
In4 S11 In8 110.84(8) . . ?
In6 S13 In9 109.13(7) . . ?
In7 S13 In9 109.92(8) . . ?
In7 S13 In6 109.30(8) . . ?
In8 S9 In7 108.24(8) . . ?
In2 S9 In8 110.24(8) . . ?
In2 S9 In7 110.85(8) . . ?
In6 S7 In4 111.38(8) . . ?
In2 S7 In6 109.69(8) . . ?
In2 S7 In4 109.08(8) . . ?
In5 S17 In10 116.52(9) 6_665 . ?
In8 S15 In10 101.85(8) . . ?
In9 S16 In10 102.55(8) . . ?
In7 S14 In10 101.93(8) . . ?
In4 S4 In5 101.49(8) . . ?
In6 S5 In5 101.41(8) . . ?
In9 S12 In5 102.65(9) . . ?
In8 S10 In3 102.13(9) . . ?
In2 S2 In3 102.16(9) . . ?
In3 S3 In4 100.64(9) . . ?
In6 S6 In1 101.74(9) . . ?
In2 S1 In1 101.25(9) . . ?
In7 S8 In1 102.55(9) . . ?
C1 N1 In1 126.8(10) . . ?
C1 N1 C7 111.7(12) . . ?
C7 N1 In1 112.9(9) . . ?
C15 N6 C18 110.7(14) . . ?
C15 N6 C19 128.6(17) . . ?
C18 N6 C19 120.3(18) . . ?
C15 N5 H5 126.5 . . ?
C15 N5 C21 107.0(14) . . ?
C21 N5 H5 126.5 . . ?
C22 N7 H7 126.3 . . ?
C22 N7 C28 107.3(14) . . ?
C28 N7 H7 126.3 . . ?
N6 C15 N5 128.8(17) . . ?
N6 C15 C16 109.8(14) . . ?
N5 C15 C16 121.2(17) . . ?
N7 C22 C23 118.5(16) . . ?
N8 C22 N7 131.1(16) . . ?
N8 C22 C23 110.3(16) . . ?
C8 N3 In3 125.8(12) . . ?
C8 N3 C14 103.5(14) . . ?
C14 N3 In3 117.4(11) . . ?
C22 N8 C26 126.3(16) . . ?
C22 N8 C25 125.9(19) . . ?
C25 N8 C26 107.6(18) . . ?
N1 C1 N2 128.4(16) . . ?
N1 C1 C2 119.8(14) . . ?
N2 C1 C2 110.8(15) . . ?
N6 C18 H18A 109.6 . . ?
N6 C18 H18B 109.6 . . ?
N6 C18 C17 110.4(17) . . ?
H18A C18 H18B 108.1 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
N3 C8 N4 130.0(15) . . ?
N3 C8 C9 109.9(15) . . ?
N4 C8 C9 118.5(14) . . ?
N5 C21 H21A 107.0 . . ?
N5 C21 H21B 107.0 . . ?
N5 C21 C20 121.2(13) . . ?
H21A C21 H21B 106.8 . . ?
C20 C21 H21A 107.0 . . ?
C20 C21 H21B 107.0 . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
C15 C16 C17 104.5(15) . . ?
H16A C16 H16B 108.9 . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
N6 C19 H19A 110.7 . . ?
N6 C19 H19B 110.7 . . ?
N6 C19 C20 105.0(16) . . ?
H19A C19 H19B 108.8 . . ?
C20 C19 H19A 110.7 . . ?
C20 C19 H19B 110.7 . . ?
C18 C17 C16 103.1(15) . . ?
C18 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
C16 C17 H17A 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
C21 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C19 C20 C21 114.8(15) . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C1 N2 C5 124.9(15) . . ?
C1 N2 C4 110.1(15) . . ?
C5 N2 C4 124.1(12) . . ?
C8 N4 C12 129.5(14) . . ?
C8 N4 C11 103.7(14) . . ?
C11 N4 C12 126.3(14) . . ?
H24A C24 H24B 108.8 . . ?
C25 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
C25 C24 C23 104.9(14) . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
C8 C9 H9A 113.2 . . ?
C8 C9 H9B 113.2 . . ?
H9A C9 H9B 110.6 . . ?
C10 C9 C8 92.4(14) . . ?
C10 C9 H9A 113.2 . . ?
C10 C9 H9B 113.2 . . ?
H6A C6 H6B 108.8 . . ?
C5 C6 H6A 110.7 . . ?
C5 C6 H6B 110.7 . . ?
C7 C6 H6A 110.7 . . ?
C7 C6 H6B 110.7 . . ?
C7 C6 C5 105.2(16) . . ?
N2 C5 C6 109.7(13) . . ?
N2 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N1 C7 H7A 108.0 . . ?
N1 C7 H7B 108.0 . . ?
C6 C7 N1 117.4(15) . . ?
C6 C7 H7A 108.0 . . ?
C6 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
N8 C26 H26A 110.7 . . ?
N8 C26 H26B 110.7 . . ?
N8 C26 C27 105.1(14) . . ?
H26A C26 H26B 108.8 . . ?
C27 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
C1 C2 C3 107.4(15) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
N8 C25 C24 98.1(17) . . ?
N8 C25 H25A 112.1 . . ?
N8 C25 H25B 112.1 . . ?
C24 C25 H25A 112.1 . . ?
C24 C25 H25B 112.1 . . ?
H25A C25 H25B 109.8 . . ?
N2 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
N2 C4 C3 108.4(14) . . ?
H4A C4 H4B 108.4 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
C22 C23 C24 100.4(14) . . ?
C22 C23 H23A 111.7 . . ?
C22 C23 H23B 111.7 . . ?
C24 C23 H23A 111.7 . . ?
C24 C23 H23B 111.7 . . ?
H23A C23 H23B 109.5 . . ?
N4 C12 H12A 110.9 . . ?
N4 C12 H12B 110.9 . . ?
N4 C12 C13 104.4(14) . . ?
H12A C12 H12B 108.9 . . ?
C13 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
C2 C3 C4 101.6(16) . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C26 113.6(15) . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 C9 109.4(17) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
N3 C14 H14A 105.8 . . ?
N3 C14 H14B 105.8 . . ?
H14A C14 H14B 106.2 . . ?
C13 C14 N3 126(2) . . ?
C13 C14 H14A 105.8 . . ?
C13 C14 H14B 105.8 . . ?
N4 C11 C10 109.1(17) . . ?
N4 C11 H11A 109.9 . . ?
N4 C11 H11B 109.9 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N7 C28 C27 120.7(16) . . ?
C12 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C14 C13 C12 105.4(18) . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?

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
In1 N1 C1 N2 -156.1(11) . . . . ?
In1 N1 C1 C2 36(2) . . . . ?
In1 N1 C7 C6 124.2(14) . . . . ?
In3 N3 C8 N4 -147.9(14) . . . . ?
In3 N3 C8 C9 46.8(19) . . . . ?
In3 N3 C14 C13 113(2) . . . . ?
N1 C1 N2 C5 17(3) . . . . ?
N1 C1 N2 C4 -173.2(16) . . . . ?
N1 C1 C2 C3 -179.0(16) . . . . ?
N6 C15 C16 C17 -8.1(17) . . . . ?
N6 C18 C17 C16 -11(2) . . . . ?
N6 C19 C20 C21 39.9(18) . . . . ?
N5 C15 C16 C17 175.8(14) . . . . ?
N5 C21 C20 C19 -43(2) . . . . ?
N7 C22 N8 C26 -3(3) . . . . ?
N7 C22 N8 C25 -176.4(17) . . . . ?
N7 C22 C23 C24 177.9(13) . . . . ?
C15 N6 C18 C17 7.1(19) . . . . ?
C15 N6 C19 C20 -25(2) . . . . ?
C15 N5 C21 C20 19.7(19) . . . . ?
C15 C16 C17 C18 11.5(19) . . . . ?
C22 N7 C28 C27 -28(2) . . . . ?
C22 N8 C26 C27 20(3) . . . . ?
C22 N8 C25 C24 -5(2) . . . . ?
N3 C8 N4 C12 16(3) . . . . ?
N3 C8 N4 C11 -172(2) . . . . ?
N3 C8 C9 C10 -172.2(16) . . . . ?
N3 C14 C13 C12 55(3) . . . . ?
N8 C22 C23 C24 -5.4(15) . . . . ?
N8 C26 C27 C28 -38(3) . . . . ?
C1 N1 C7 C6 -26(2) . . . . ?
C1 N2 C5 C6 15(2) . . . . ?
C1 N2 C4 C3 -4(2) . . . . ?
C1 C2 C3 C4 -12(2) . . . . ?
C18 N6 C15 N5 176.9(14) . . . . ?
C18 N6 C15 C16 1.1(17) . . . . ?
C18 N6 C19 C20 163.3(13) . . . . ?
C8 N3 C14 C13 -30(3) . . . . ?
C8 N4 C12 C13 12(3) . . . . ?
C8 N4 C11 C10 -10(2) . . . . ?
C8 C9 C10 C11 -25(2) . . . . ?
C21 N5 C15 N6 -1(2) . . . . ?
C21 N5 C15 C16 174.6(12) . . . . ?
C19 N6 C15 N5 5(3) . . . . ?
C19 N6 C15 C16 -170.9(12) . . . . ?
C19 N6 C18 C17 179.9(14) . . . . ?
N2 C1 C2 C3 12(2) . . . . ?
N2 C4 C3 C2 10(2) . . . . ?
N4 C8 C9 C10 21(2) . . . . ?
N4 C12 C13 C14 -38(3) . . . . ?
C9 C8 N4 C12 -179.5(19) . . . . ?
C9 C8 N4 C11 -8(2) . . . . ?
C9 C10 C11 N4 24(3) . . . . ?
C5 N2 C4 C3 166.1(16) . . . . ?
C5 C6 C7 N1 52.2(19) . . . . ?
C7 N1 C1 N2 -11(2) . . . . ?
C7 N1 C1 C2 -178.5(15) . . . . ?
C7 C6 C5 N2 -43.4(18) . . . . ?
C26 N8 C25 C24 -179.6(14) . . . . ?
C26 C27 C28 N7 48(3) . . . . ?
C2 C1 N2 C5 -174.5(16) . . . . ?
C2 C1 N2 C4 -4.8(19) . . . . ?
C25 N8 C26 C27 -165.4(17) . . . . ?
C25 C24 C23 C22 2.8(16) . . . . ?
C4 N2 C5 C6 -153.0(15) . . . . ?
C23 C22 N8 C26 -178.8(16) . . . . ?
C23 C22 N8 C25 7(2) . . . . ?
C23 C24 C25 N8 0.4(18) . . . . ?
C12 N4 C11 C10 162(2) . . . . ?
C14 N3 C8 N4 -9(3) . . . . ?
C14 N3 C8 C9 -174.1(15) . . . . ?
C11 N4 C12 C13 -157(2) . . . . ?
C28 N7 C22 N8 5(2) . . . . ?
C28 N7 C22 C23 -179.3(13) . . . . ?

_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 -0.250 0.250 -0.907 1612.3 0.0 ?
2 0.250 0.750 -0.001 1612.3 0.0 ?
3 0.250 0.231 0.500 7.2 0.0 ?
4 0.250 0.269 0.000 7.2 0.0 ?
5 0.750 0.731 0.000 7.2 0.0 ?
6 0.750 0.769 0.500 7.2 0.0 ?

_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
;
# start Validation Reply Form
_vrf_PLAT342_t3-4                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.027 Ang.  
RESPONSE: This problem reflects the accuracy of the C-C bond, which
is usually determined by the crystal itself and will not affect the correctness of
the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_t3-5
_database_code_depnum_ccdc_archive 'CCDC 2162546'
loop_
_audit_author_name
_audit_author_address
'Sun Long' 'Changzhi University'
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_audit_creation_date             2022-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'In10 S18'
_chemical_formula_sum            'C19.50 H55.50 In10 N7.50 O4.50 S18'
_chemical_formula_weight         2192.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   20.1739(6)
_cell_length_b                   20.1739(6)
_cell_length_c                   31.9031(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12984.1(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1438
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.6660
_cell_measurement_theta_min      5.0810
_shelx_estimated_absorpt_T_max   0.097
_shelx_estimated_absorpt_T_min   0.082
_exptl_absorpt_coefficient_mu    33.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8312
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            11314
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.506
_diffrn_reflns_theta_min         4.158
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     79.00 104.00   1.00   10.10    --   36.72  77.00 120.00   25
  2  ω     14.00  40.00   1.00   10.10    --   36.72  77.00 120.00   26
  3  ω     37.00  82.00   1.00   10.10    --   36.72  77.00  30.00   45
  4  ω     13.00  81.00   1.00   10.10    --   36.72  77.00 -90.00   68
  5  ω     86.00 176.00   1.00   20.00    --  108.00  77.00-150.00   90
  6  ω     85.00 111.00   1.00   20.00    --  108.00  77.00 -90.00   26
  7  ω    124.00 165.00   1.00   20.00    --  108.00  77.00  90.00   41
  8  ω     82.00 154.00   1.00   20.00    --  108.00  77.00-120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2200
_reflns_number_total             3177
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.754
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         3177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      0.944
_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)+(0.0389P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1110
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In3 In 0.5000 0.7500 0.28370(2) 0.0298(2) Uani 1 2 d S T P . .
In2 In 0.53836(3) 0.61277(3) 0.37481(2) 0.02901(15) Uani 1 1 d . . . . .
In1 In 0.40764(3) 0.58099(3) 0.28865(2) 0.03324(17) Uani 1 1 d . . . . .
S4 S 0.58828(12) 0.70043(11) 0.32931(6) 0.0303(4) Uani 1 1 d . . . . .
S2 S 0.49128(13) 0.52569(12) 0.33198(8) 0.0413(6) Uani 1 1 d . . . . .
S3 S 0.62362(14) 0.56678(13) 0.41836(8) 0.0454(6) Uani 1 1 d . . . . .
S5 S 0.45729(16) 0.66186(15) 0.24062(7) 0.0498(7) Uani 1 1 d . . . . .
S1 S 0.34305(18) 0.5000 0.2500 0.0549(11) Uani 1 2 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
In3 S4 2.508(2) 10_564 ?
In3 S4 2.508(2) . ?
In3 S5 2.407(2) 10_564 ?
In3 S5 2.407(2) . ?
In2 S4 2.500(2) . ?
In2 S4 2.503(2) 19_576 ?
In2 S2 2.420(2) . ?
In2 S3 2.398(2) . ?
In1 S2 2.450(3) . ?
In1 S3 2.466(3) 19_576 ?
In1 S5 2.452(3) . ?
In1 S1 2.426(2) . ?
S4 In2 2.503(2) 28_656 ?
S3 In1 2.465(3) 28_656 ?
S1 In1 2.427(2) 6_565 ?

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 In3 S4 109.07(10) 10_564 . ?
S5 In3 S4 111.82(9) 10_564 . ?
S5 In3 S4 106.92(9) 10_564 10_564 ?
S5 In3 S4 111.82(9) . 10_564 ?
S5 In3 S4 106.92(9) . . ?
S5 In3 S5 110.36(12) 10_564 . ?
S4 In2 S4 110.24(10) . 19_576 ?
S2 In2 S4 109.78(9) . 19_576 ?
S2 In2 S4 110.12(8) . . ?
S3 In2 S4 108.79(9) . 19_576 ?
S3 In2 S4 108.74(9) . . ?
S3 In2 S2 109.14(9) . . ?
S2 In1 S3 111.55(9) . 19_576 ?
S2 In1 S5 111.98(10) . . ?
S5 In1 S3 113.83(10) . 19_576 ?
S1 In1 S2 110.48(8) . . ?
S1 In1 S3 97.68(9) . 19_576 ?
S1 In1 S5 110.47(6) . . ?
In2 S4 In3 109.45(9) . . ?
In2 S4 In3 109.69(9) 28_656 . ?
In2 S4 In2 108.71(7) . 28_656 ?
In2 S2 In1 104.97(9) . . ?
In2 S3 In1 107.52(10) . 28_656 ?
In3 S5 In1 106.31(8) . . ?
In1 S1 In1 115.05(15) . 6_565 ?

_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 -0.513 -0.363 -0.696 7531.8 2496.0 ?

_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
;
####################################################################### 
# 
# 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_t3-2
_database_code_depnum_ccdc_archive 'CCDC 2162536'
loop_
_audit_author_name
_audit_author_address
'Sun Long' 'Changzhi University'
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_audit_creation_date             2022-10-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 In10 N4 S18'
_chemical_formula_sum            'C42 H78 In10 N12 S18'
_chemical_formula_weight         2476.44
_chemical_melting_point          ?
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.1028(16)
_cell_length_b                   19.975(2)
_cell_length_c                   24.2769(17)
_cell_angle_alpha                90
_cell_angle_beta                 112.012(9)
_cell_angle_gamma                90
_cell_volume                     9037.9(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5050
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.0750
_cell_measurement_theta_min      3.1710
_shelx_estimated_absorpt_T_max   0.683
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    2.949
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33801
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.727
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 16.0251
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  28.00   1.00   37.89    --   19.34  57.00  60.00   25
  2  ω    -42.00  44.00   1.00   37.89    --   19.34 -25.00-113.00   86
  3  ω     -7.00  41.00   1.00   37.89    --   19.34  77.00 -60.00   48
  4  ω    -46.00  45.00   1.00   37.89    --   19.34 -77.00  60.00   91
  5  ω     21.00  86.00   1.00   37.89    --   19.34  77.00-180.00   65
  6  ω     -7.00  46.00   1.00   37.89    --   19.34  77.00 150.00   53
  7  ω    -85.00 -35.00   1.00   37.89    --  -20.90 -57.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3694
_reflns_number_total             8211
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         8211
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      0.992
_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)+(0.0998P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2304
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-N2
 1.47 with sigma of 0.02
 N2-C5
 1.47 with sigma of 0.02
 C4-N2
 1.47 with sigma of 0.02
 C1-C2
 1.54 with sigma of 0.02
 C2-C3
 1.54 with sigma of 0.02
 C3-C4
 1.54 with sigma of 0.02
 C1-C7
 2.45 with sigma of 0.02
 C1-C5
 2.45 with sigma of 0.02
 C4-C1
 2.45 with sigma of 0.02
 C2-N2
 2.45 with sigma of 0.02
 C2-C4
 2.47 with sigma of 0.02
 C3-C1
 2.47 with sigma of 0.02
 C3-N2
 2.45 with sigma of 0.02
 C6-C7
 1.54 with sigma of 0.02
 C6-C5
 1.54 with sigma of 0.02
 N2-C6
 2.45 with sigma of 0.02
 N1-HF
 2.28 with sigma of 0.02
 N1-S1
 3.58 with sigma of 0.02
 N1-S10
 3.7 with sigma of 0.02
 C7-N1
 1.47 with sigma of 0.02
 C2-N1
 2.45 with sigma of 0.02
 C6-N1
 2.45 with sigma of 0.02
 N1-C1
 1.32 with sigma of 0.01
 N2-C1
 1.45 with sigma of 0.02
 N1-C7
 1.47 with sigma of 0.01
 HE-S3
 2.45 with sigma of 0.02
 N1-C6 = N2-C3
 2.44 with sigma of 0.04
2. Rigid bond restraints
 C6, C7
 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
 C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C6
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C6, C5
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C1, C2
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C2, C3
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 N1, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 HE, S3
 with sigma for 1-2 distances of 0.04 and sigma for 1-3 distances of 0.04
3. Uiso/Uaniso restraints and constraints
S11 \\sim S12 \\sim S9 \\sim S7 \\sim S5 \\sim S4 \\sim S10 \\sim S2 \\sim S8
\\sim S1 \\sim S6 \\sim S3 \\sim S3A: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 3.8A
C3 \\sim C2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C7 \\sim C6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
N2 \\sim N1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C7 \\sim N1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
N2 \\sim C5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
HE \\sim S3: within 1.7A with sigma of 0.08 and sigma for terminal atoms of
0.04 within 1.7A
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(N2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(S3A)=0.5*(1-FVAR(2))
 Sof(S3)=0.5*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H In 0.75295(6) 0.5000 0.32011(5) 0.0807(4) Uani 1 2 d S T P . .
HA In 0.58042(4) 0.39789(4) 0.20686(4) 0.0797(3) Uani 1 1 d . . . . .
HB In 0.44872(6) 0.5000 0.27258(5) 0.0812(4) Uani 1 2 d S T P . .
HC In 0.62200(5) 0.39765(5) 0.38545(4) 0.0858(3) Uani 1 1 d . . . . .
HD In 0.70456(6) 0.5000 0.15221(5) 0.0933(5) Uani 1 2 d S T P . .
HE In 0.78000(7) 0.5000 0.48281(5) 0.1087(5) Uani 1 2 d DS TU P . .
HF In 0.46037(5) 0.31192(6) 0.27381(4) 0.1067(4) Uani 1 1 d D . . . .
S11 S 0.5454(2) 0.5000 0.37356(16) 0.0697(11) Uani 1 2 d S T P . .
S12 S 0.50419(19) 0.5000 0.19608(16) 0.0661(11) Uani 1 2 d S T P . .
S9 S 0.67673(15) 0.39772(14) 0.30844(12) 0.0681(8) Uani 1 1 d . . . . .
S7 S 0.63223(17) 0.39843(16) 0.13227(13) 0.0833(10) Uani 1 1 d . . . . .
S5 S 0.8062(2) 0.5000 0.24700(18) 0.0923(15) Uani 1 2 d S T P . .
S4 S 0.8479(2) 0.5000 0.41790(19) 0.1092(18) Uani 1 2 d S TU P A .
S10 S 0.37482(18) 0.40128(18) 0.26108(17) 0.0992(11) Uani 1 1 d D . . . .
S2 S 0.71527(19) 0.39741(19) 0.48347(14) 0.1013(12) Uani 1 1 d . U . . .
S8 S 0.50444(19) 0.29938(18) 0.19368(16) 0.1009(11) Uani 1 1 d . . . . .
S1 S 0.5470(2) 0.2996(2) 0.37420(16) 0.1084(12) Uani 1 1 d D . . . .
S6 S 0.7623(3) 0.5000 0.0784(2) 0.146(2) Uani 1 2 d S T P . .
S3 S 0.8712(10) 0.5000 0.5787(7) 0.175(6) Uani 0.49(2) 2 d DS TU P A 1
N1 N 0.3963(7) 0.2178(5) 0.2645(6) 0.164(5) Uani 1 1 d D U . . .
N2 N 0.3008(9) 0.1405(8) 0.2067(8) 0.217(7) Uani 1 1 d D U . . .
C1 C 0.3400(9) 0.2039(8) 0.2175(7) 0.190(7) Uani 1 1 d D U . . .
C2 C 0.3087(12) 0.2479(9) 0.1643(9) 0.265(10) Uani 1 1 d D U . . .
C5 C 0.3293(15) 0.0923(10) 0.2538(12) 0.294(10) Uani 1 1 d D U . . .
C4 C 0.2397(12) 0.1424(13) 0.1487(11) 0.289(11) Uani 1 1 d D U . . .
C3 C 0.2318(12) 0.2177(14) 0.1312(11) 0.322(11) Uani 1 1 d D U . . .
C7 C 0.4275(11) 0.1652(12) 0.3096(10) 0.282(9) Uani 1 1 d D U . . .
C6 C 0.3543(15) 0.1339(14) 0.3144(10) 0.338(11) Uani 1 1 d D U . . .
S3A S 0.8925(16) 0.555(2) 0.5817(12) 0.220(9) Uani 0.256(12) 1 d . U P A 2


_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
H S9 2.506(3) . ?
H S9 2.506(3) 6_565 ?
H S5 2.392(4) . ?
H S4 2.425(4) . ?
HA S12 2.505(2) . ?
HA S9 2.500(3) . ?
HA S7 2.404(3) . ?
HA S8 2.437(4) . ?
HB S11 2.493(4) . ?
HB S12 2.499(4) . ?
HB S10 2.421(3) . ?
HB S10 2.421(3) 6_565 ?
HC S11 2.510(2) . ?
HC S9 2.499(3) . ?
HC S2 2.415(3) . ?
HC S1 2.424(4) . ?
HD S7 2.437(3) 6_565 ?
HD S7 2.437(3) . ?
HD S5 2.439(4) . ?
HD S6 2.474(5) . ?
HE S4 2.440(5) . ?
HE S2 2.431(4) 6_565 ?
HE S2 2.431(4) . ?
HE S3 2.362(14) . ?
HE S3A 2.83(3) . ?
HE S3A 2.83(3) 6_565 ?
HF S10 2.417(4) . ?
HF S8 2.434(3) . ?
HF S1 2.419(4) . ?
HF N1 2.242(9) . ?
S11 HC 2.510(2) 6_565 ?
S12 HA 2.505(2) 6_565 ?
N1 C1 1.299(8) . ?
N1 C7 1.477(8) . ?
N2 C1 1.463(11) . ?
N2 C5 1.439(15) . ?
N2 C4 1.481(15) . ?
C1 C2 1.492(13) . ?
C2 C3 1.571(16) . ?
C5 C6 1.598(17) . ?
C4 C3 1.554(17) . ?
C7 C6 1.644(17) . ?
S3A S3A 2.20(8) 6_565 ?

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
S9 H S9 109.26(13) . 6_565 ?
S5 H S9 109.94(8) . 6_565 ?
S5 H S9 109.94(8) . . ?
S5 H S4 108.65(15) . . ?
S4 H S9 109.52(9) . . ?
S4 H S9 109.52(9) . 6_565 ?
S9 HA S12 108.75(10) . . ?
S7 HA S12 109.78(11) . . ?
S7 HA S9 110.43(10) . . ?
S7 HA S8 109.37(11) . . ?
S8 HA S12 108.35(12) . . ?
S8 HA S9 110.11(11) . . ?
S11 HB S12 109.27(12) . . ?
S10 HB S11 109.39(10) . . ?
S10 HB S11 109.39(10) 6_565 . ?
S10 HB S12 109.86(10) 6_565 . ?
S10 HB S12 109.86(10) . . ?
S10 HB S10 109.06(17) . 6_565 ?
S9 HC S11 109.66(10) . . ?
S2 HC S11 109.34(13) . . ?
S2 HC S9 109.89(11) . . ?
S2 HC S1 109.25(13) . . ?
S1 HC S11 108.47(13) . . ?
S1 HC S9 110.21(11) . . ?
S7 HD S7 112.74(15) 6_565 . ?
S7 HD S5 114.47(9) . . ?
S7 HD S5 114.47(9) 6_565 . ?
S7 HD S6 105.27(10) 6_565 . ?
S7 HD S6 105.27(10) . . ?
S5 HD S6 103.21(17) . . ?
S4 HE S3A 94.9(7) . 6_565 ?
S4 HE S3A 94.9(7) . . ?
S2 HE S4 115.75(9) . . ?
S2 HE S4 115.75(9) 6_565 . ?
S2 HE S2 114.93(17) . 6_565 ?
S2 HE S3A 85.8(7) . 6_565 ?
S2 HE S3A 85.8(7) 6_565 . ?
S2 HE S3A 125.5(7) . . ?
S2 HE S3A 125.5(7) 6_565 6_565 ?
S3 HE S4 102.7(6) . . ?
S3 HE S2 102.3(3) . . ?
S3 HE S2 102.3(3) . 6_565 ?
S3A HE S3A 45.7(15) . 6_565 ?
S10 HF S8 115.37(13) . . ?
S10 HF S1 114.42(14) . . ?
S1 HF S8 117.01(13) . . ?
N1 HF S10 104.6(3) . . ?
N1 HF S8 101.6(3) . . ?
N1 HF S1 100.7(4) . . ?
HB S11 HC 109.37(10) . 6_565 ?
HB S11 HC 109.37(10) . . ?
HC S11 HC 109.09(14) . 6_565 ?
HA S12 HA 109.01(14) . 6_565 ?
HB S12 HA 110.37(9) . 6_565 ?
HB S12 HA 110.38(9) . . ?
HA S9 H 108.97(10) . . ?
HC S9 H 109.74(11) . . ?
HC S9 HA 110.03(11) . . ?
HA S7 HD 104.41(11) . . ?
H S5 HD 104.49(15) . . ?
H S4 HE 101.96(17) . . ?
HF S10 HB 102.15(12) . . ?
HC S2 HE 102.21(12) . . ?
HF S8 HA 102.12(12) . . ?
HF S1 HC 102.34(13) . . ?
C1 N1 HF 123.1(10) . . ?
C1 N1 C7 119.2(12) . . ?
C7 N1 HF 116.9(12) . . ?
C1 N2 C4 110.3(9) . . ?
C5 N2 C1 114.2(13) . . ?
C5 N2 C4 135.5(16) . . ?
N1 C1 N2 125.1(13) . . ?
N1 C1 C2 125.4(13) . . ?
N2 C1 C2 109.3(9) . . ?
C1 C2 C3 103.4(10) . . ?
N2 C5 C6 106.1(14) . . ?
N2 C4 C3 104.4(10) . . ?
C4 C3 C2 104.5(11) . . ?
N1 C7 C6 100.4(11) . . ?
C5 C6 C7 96.5(19) . . ?
S3A S3A HE 67.1(7) 6_565 . ?

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
HF N1 C1 N2 173.4(15) . . . . ?
HF N1 C1 C2 -2(3) . . . . ?
HF N1 C7 C6 145.9(14) . . . . ?
N1 C1 C2 C3 -164(2) . . . . ?
N1 C7 C6 C5 76(2) . . . . ?
N2 C1 C2 C3 20(3) . . . . ?
N2 C5 C6 C7 -75(2) . . . . ?
N2 C4 C3 C2 26(3) . . . . ?
C1 N1 C7 C6 -44(3) . . . . ?
C1 N2 C5 C6 38(3) . . . . ?
C1 N2 C4 C3 -14(3) . . . . ?
C1 C2 C3 C4 -28(3) . . . . ?
C5 N2 C1 N1 1(3) . . . . ?
C5 N2 C1 C2 176(2) . . . . ?
C5 N2 C4 C3 165(3) . . . . ?
C4 N2 C1 N1 180(2) . . . . ?
C4 N2 C1 C2 -4(3) . . . . ?
C4 N2 C5 C6 -141(3) . . . . ?
C7 N1 C1 N2 4(3) . . . . ?
C7 N1 C1 C2 -171(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 -0.845 -0.140 -0.665 5447.6 613.1 ?

_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
;
# start Validation Reply Form
_vrf_PLAT342_t3-2                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.034 Ang.  
RESPONSE: This problem reflects the accuracy of the C-C bond, which
is usually determined by the crystal itself and will not affect the correctness of
the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_t3-0
_audit_block_doi                 10.25505/fiz.icsd.cc2blfds
_database_code_depnum_ccdc_archive 'CCDC 2162665'
loop_
_audit_author_name
_audit_author_address
'Sun Long' 'Changzhi University'
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_audit_creation_date             2022-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(In5 S10)'
_chemical_formula_sum            'C42 H77 In10 N9 O2 S20'
_chemical_formula_weight         2529.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   27.3492(4)
_cell_length_b                   27.3492(4)
_cell_length_c                   27.3492(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20456.6(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3513
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      74.3760
_cell_measurement_theta_min      3.5660
_shelx_estimated_absorpt_T_max   0.165
_shelx_estimated_absorpt_T_min   0.120
_exptl_absorpt_coefficient_mu    21.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9744
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7729
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.439
_diffrn_reflns_theta_min         4.573
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    110.00 135.00   0.50   52.79    --  101.90  38.00  21.00   50
  2  ω     91.00 125.00   0.50   13.20    --   51.80  82.00-150.00   68
  3  ω     92.00 140.00   0.50   13.20    --   51.80  82.00-180.00   96
  4  ω     98.00 189.00   0.50   52.79    --  101.90  82.00-180.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                797
_reflns_number_total             1049
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         1049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.140
_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)+(0.1215P)²+1.2081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1844
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.6250 0.51917(3) 0.6250 0.1026(4) Uani 1 4 d S T P . .
In2 In 0.52592(2) 0.52592(2) 0.72408(2) 0.1201(4) Uani 1 6 d S T P . .
H S 0.67808(6) 0.57192(6) 0.67808(6) 0.1012(8) Uani 1 6 d S T P . .
HA S 0.57396(4) 0.46678(7) 0.67604(4) 0.1079(6) Uani 1 2 d S T P . .
HB S 0.47333(9) 0.47333(9) 0.77667(9) 0.194(2) Uani 1 6 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
In1 H 2.5091(11) . ?
In1 H 2.5091(11) 27_645 ?
In1 HA 2.4395(18) . ?
In1 HA 2.4394(18) 27_645 ?
In2 HA 2.4633(18) 83_456 ?
In2 HA 2.4633(18) . ?
In2 HA 2.4633(18) 32_645 ?
In2 HB 2.491(4) . ?
H In1 2.5091(11) 78_456 ?
H In1 2.5091(11) 34_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
H In1 H 109.80(12) 27_645 . ?
HA In1 H 109.74(3) . . ?
HA In1 H 109.74(3) 27_645 27_645 ?
HA In1 H 109.74(3) . 27_645 ?
HA In1 H 109.74(3) 27_645 . ?
HA In1 HA 108.05(9) 27_645 . ?
HA In2 HA 114.58(3) 83_456 . ?
HA In2 HA 114.58(3) 32_645 83_456 ?
HA In2 HA 114.58(3) 32_645 . ?
HA In2 HB 103.69(4) 32_645 . ?
HA In2 HB 103.69(4) 83_456 . ?
HA In2 HB 103.69(4) . . ?
In1 H In1 109.30(6) 34_645 . ?
In1 H In1 109.30(6) 78_456 . ?
In1 H In1 109.30(6) 34_645 78_456 ?
In1 HA In2 102.98(7) . . ?

_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
;
####################################################################### 
# 
# 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_t3-3
_database_code_depnum_ccdc_archive 'CCDC 2162537'
loop_
_audit_author_name
_audit_author_address
'Sun Long' 'Changzhi University'
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_audit_creation_date             2022-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H72 In20 N12 S33'
_chemical_formula_sum            'C84 H150 In20 N24 S33'
_chemical_formula_weight         4850.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   19.92330(10)
_cell_length_b                   19.92330(10)
_cell_length_c                   69.6002(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     23925.6(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    113479
_cell_measurement_temperature    293(10)
_cell_measurement_theta_max      74.2930
_cell_measurement_theta_min      4.7770
_shelx_estimated_absorpt_T_max   0.099
_shelx_estimated_absorpt_T_min   0.075
_exptl_absorpt_coefficient_mu    26.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13980
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -86
_diffrn_reflns_number            186075
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.694
_diffrn_reflns_theta_min         4.831
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  21.00   0.50    0.50    --    0.00 -57.00 142.00   78
  2  ω     77.00 103.00   0.50    1.50    --  101.00  57.00 -75.00   52
  3  ω    116.00 154.00   0.50    1.50    --  101.00  57.00 -75.00   76
  4  ω     16.00 107.00   0.50    1.50    --  101.00 -57.00 142.00  182
  5  ω     37.00  63.00   0.50    0.50    --    0.00  19.00  90.00   52
  6  ω      1.00  37.00   0.50    0.50    --    0.00  77.00 120.00   72
  7  ω    -48.00  25.00   0.50    0.50    --    0.00 -77.00 120.00  146
  8  ω    -24.00  26.00   0.50    0.50    --    0.00  57.00 -75.00  100
  9  ω    -28.00  68.00   0.50    0.50    --    0.00  19.00   0.00  192
 10  ω     -4.00  22.00   0.50    0.50    --    0.00  37.00 -90.00   52
 11  ω    -26.00  15.00   0.50    0.50    --    0.00  82.00  60.00   82
 12  ω    -28.00  49.00   0.50    0.50    --    0.00  19.00 -90.00  154
 13  ω     31.00  82.00   0.50    0.50    --    0.00  37.00 -90.00  102
 14  ω     50.00  75.00   0.50    0.50    --    0.00  19.00-150.00   50
 15  ω     49.00  81.00   0.50    0.50    --    0.00  37.00  90.00   64
 16  ω    -21.00  36.00   0.50    0.50    --    0.00  37.00  90.00  114
 17  ω    -27.00   4.00   0.50    0.50    --    0.00  19.00  90.00   62
 18  ω    -35.00  15.00   0.50    0.50    --    0.00 -82.00-150.00  100
 19  ω    -28.00  33.00   0.50    0.50    --    0.00  19.00-150.00  122
 20  ω     75.00 100.00   0.50    1.50    --  101.00  63.00 163.00   50
 21  ω     73.00  98.00   0.50    1.50    --  101.00  70.00  22.41   50
 22  ω    108.00 134.00   0.50    1.50    --  101.00  50.00  24.50   52
 23  ω     79.00 105.00   0.50    1.50    --  101.00  50.00  24.50   52
 24  ω     78.00 103.00   0.50    1.50    --  101.00  53.00  -6.70   50
 25  ω     12.00 134.00   0.50    1.50    --  101.00 -82.00 150.00  244
 26  ω    100.00 133.00   0.50    1.50    --  101.00 -82.00 -30.00   66
 27  ω     78.00 119.00   0.50    1.50    --  101.00  52.00 -27.61   82
 28  ω     74.00 100.00   0.50    1.50    --  101.00  66.00 141.52   52
 29  ω     21.00 126.00   0.50    1.50    --  101.00 -82.00   0.00  210
 30  ω     76.00 186.00   0.50    1.50    --  101.00  59.00-136.67  220
 31  ω     74.00 100.00   0.50    1.50    --  101.00  67.00-178.89   52
 32  ω     74.00 101.00   0.50    1.50    --  101.00  67.00 -72.59   54
 33  ω     75.00 101.00   0.50    1.50    --  101.00  65.00  60.50   52
 34  ω     75.00 109.00   0.50    1.50    --  101.00  64.00  92.32   68
 35  ω    154.00 180.00   0.50    1.50    --  101.00  75.00 109.56   52
 36  ω    123.00 176.00   0.50    1.50    --  101.00  57.00-150.00  106
 37  ω     72.00  97.00   0.50    1.50    --  101.00  75.00 109.56   50
 38  ω     72.00  98.00   0.50    1.50    --  101.00  72.00-134.84   52
 39  ω     77.00 118.00   0.50    1.50    --  101.00  57.00-150.00   82
 40  ω    161.00 190.00   0.50    1.50    --  101.00  55.00 -42.26   58
 41  ω     77.00 102.00   0.50    1.50    --  101.00  57.00  60.00   50
 42  ω     77.00 102.00   0.50    1.50    --  101.00  57.00 -30.00   50
 43  ω     79.00 139.00   0.50    1.50    --  101.00  49.00  59.61  120
 44  ω     77.00 105.00   0.50    1.50    --  101.00  57.00  30.00   56
 45  ω     80.00 145.00   0.50    1.50    --  101.00  39.00 171.52  130
 46  ω     72.00  98.00   0.50    1.50    --  101.00  75.00 -16.53   52
 47  ω     78.00 103.00   0.50    1.50    --  101.00  51.00 167.20   50
 48  ω     71.00  97.00   0.50    1.50    --  101.00  74.00 177.58   52
 49  ω    145.00 170.00   0.50    1.50    --  101.00  71.00-117.64   50
 50  ω     81.00 189.00   0.50    1.50    --  101.00  36.00  28.13  216
 51  ω    156.00 187.00   0.50    1.50    --  101.00  71.00  66.44   62
 52  ω    127.00 178.00   0.50    1.50    --  101.00  52.00 -27.61  102
 53  ω     75.00 108.00   0.50    1.50    --  101.00  72.00  69.25   66
 54  ω     77.00 106.00   0.50    1.50    --  101.00  57.00 120.00   58
 55  ω     75.00 180.00   0.50    1.50    --  101.00  61.00 178.95  210
 56  ω     80.00 116.00   0.50    1.50    --  101.00  39.00 160.64   72
 57  ω     79.00 190.00   0.50    1.50    --  101.00  77.00-120.00  222
 58  ω     71.00  97.00   0.50    1.50    --  101.00  74.00-143.69   52
 59  ω     72.00  97.00   0.50    1.50    --  101.00  71.00-117.64   50
 60  ω     77.00 103.00   0.50    1.50    --  101.00  57.00   0.00   52
 61  ω    125.00 189.00   0.50    1.50    --  101.00  75.00  51.50  128
 62  ω     79.00 105.00   0.50    1.50    --  101.00  57.00 -90.00   52
 63  ω     82.00 146.00   0.50    1.50    --  101.00  34.00 142.65  128
 64  ω    157.00 182.00   0.50    1.50    --  101.00  63.00 163.00   50
 65  ω     72.00  97.00   0.50    1.50    --  101.00  71.00  66.44   50
 66  ω     74.00 100.00   0.50    1.50    --  101.00  75.00  51.50   52
 67  ω     77.00 129.00   0.50    1.50    --  101.00  55.00 -42.26  104
 68  ω     21.00 130.00   0.50    1.50    --  101.00 -82.00 -90.00  218
 69  ω     29.00  54.00   0.50    1.50    --  101.00 -82.00  90.00   50
 70  ω     89.00 115.00   0.50    1.50    --  101.00 -82.00  90.00   52
 71  ω     23.00  52.00   0.50    1.50    --  101.00 -82.00 -30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5330
_reflns_number_total             5435
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         5435
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+292.3932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 C5-C6
 1.54 with sigma of 0.02
 N2-C5
 1.44 with sigma of 0.02
 C6-C7
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.2 and sigma for terminal atoms of 0.2
Uanis(C4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=1-FVAR(2)
 Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(2)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=1-FVAR(3)
 Sof(C3)=Sof(H3A)=Sof(H3B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C5(H5A,H5B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C2A(H2AA,H2AB), C4A(H4AA,H4AB), C3A(H3AA,H3AB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In3 In 0.86443(2) 0.94425(2) 0.42103(2) 0.03620(10) Uani 1 1 d . . . . .
In2 In 0.91955(2) 0.86464(2) 0.37250(2) 0.03992(11) Uani 1 1 d . . . . .
In4 In 1.0000 1.0000 0.46438(2) 0.04073(14) Uani 1 3 d S T P . .
In1 In 0.75002(2) 0.89572(2) 0.37502(2) 0.04645(12) Uani 1 1 d . . . . .
S4 S 0.92018(6) 0.86469(6) 0.40853(2) 0.0352(2) Uani 1 1 d . . . . .
S3 S 1.0000 1.0000 0.35964(3) 0.0401(4) Uani 1 3 d S T P . .
S6 S 0.86199(7) 0.94318(7) 0.45576(2) 0.0419(3) Uani 1 1 d . . . . .
S2 S 0.97646(8) 0.79135(8) 0.35981(2) 0.0518(3) Uani 1 1 d . . . . .
S1 S 0.78522(7) 0.80384(7) 0.36176(2) 0.0465(3) Uani 1 1 d . . . . .
S5 S 0.73218(7) 0.89160(8) 0.40980(2) 0.0486(3) Uani 1 1 d . . . . .
S7 S 1.0000 1.0000 0.5000 0.0785(12) Uani 1 6 d S T P . .
N1 N 0.6296(2) 0.8464(2) 0.36504(7) 0.0501(11) Uani 1 1 d . . . . .
C6 C 0.5078(3) 0.7262(3) 0.35725(11) 0.0637(16) Uani 1 1 d D . . . .
H6A H 0.4991 0.7068 0.3703 0.076 Uiso 1 1 calc R U . . .
H6B H 0.4860 0.6821 0.3486 0.076 Uiso 1 1 calc R U . . .
N2 N 0.5138(3) 0.8476(4) 0.36271(13) 0.098(3) Uani 1 1 d D U . . .
C7 C 0.5934(3) 0.7753(4) 0.35363(11) 0.0702(19) Uani 1 1 d D . . . .
H7A H 0.6182 0.7452 0.3566 0.084 Uiso 1 1 calc R U . . .
H7B H 0.6018 0.7887 0.3401 0.084 Uiso 1 1 calc R U . . .
C1 C 0.5884(4) 0.8769(4) 0.36772(14) 0.088(3) Uani 1 1 d . . . . .
C5 C 0.4677(3) 0.7727(4) 0.35418(12) 0.0723(19) Uani 1 1 d D . . . .
H5A H 0.4616 0.7781 0.3405 0.087 Uiso 1 1 calc R U . . .
H5B H 0.4167 0.7464 0.3600 0.087 Uiso 1 1 calc R U . . .
C2 C 0.6213(8) 0.9612(8) 0.3723(5) 0.072(7) Uani 0.54(5) 1 d . . P A 1
H2A H 0.6692 0.9927 0.3653 0.086 Uiso 0.54(5) 1 calc R U P A 1
H2B H 0.6313 0.9706 0.3859 0.086 Uiso 0.54(5) 1 calc R U P A 1
C3 C 0.4924(8) 0.9065(8) 0.3592(4) 0.083(7) Uani 0.55(3) 1 d . . P A 1
H3A H 0.4461 0.8951 0.3664 0.100 Uiso 0.55(3) 1 calc R U P A 1
H3B H 0.4830 0.9094 0.3457 0.100 Uiso 0.55(3) 1 calc R U P A 1
C4 C 0.5591(13) 0.9794(11) 0.3659(12) 0.14(2) Uani 0.52(7) 1 d . U P A 1
H4A H 0.5440 1.0005 0.3765 0.165 Uiso 0.52(7) 1 calc R U P A 1
H4B H 0.5785 1.0171 0.3555 0.165 Uiso 0.52(7) 1 calc R U P A 1
C2A C 0.604(2) 0.935(3) 0.3867(10) 0.13(2) Uani 0.46(5) 1 d . . P A 2
H2AA H 0.5931 0.9067 0.3988 0.156 Uiso 0.46(5) 1 calc R U P A 2
H2AB H 0.6558 0.9788 0.3869 0.156 Uiso 0.46(5) 1 calc R U P A 2
C4A C 0.543(2) 0.959(3) 0.3825(10) 0.13(2) Uani 0.48(7) 1 d . . P A 2
H4AA H 0.5334 0.9819 0.3937 0.154 Uiso 0.48(7) 1 calc R U P A 2
H4AB H 0.5596 0.9960 0.3720 0.154 Uiso 0.48(7) 1 calc R U P A 2
C3A C 0.4712(12) 0.8831(15) 0.3770(4) 0.098(10) Uani 0.45(3) 1 d . . P A 2
H3AA H 0.4336 0.8914 0.3701 0.118 Uiso 0.45(3) 1 calc R U P A 2
H3AB H 0.4469 0.8504 0.3881 0.118 Uiso 0.45(3) 1 calc R U P A 2


_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
In3 S4 2.5029(11) . ?
In3 S4 2.5076(11) 3_675 ?
In3 S6 2.4172(12) . ?
In3 S5 2.4270(12) . ?
In2 S4 2.5077(12) . ?
In2 S3 2.5141(8) . ?
In2 S2 2.4193(12) . ?
In2 S1 2.4388(12) . ?
In4 S6 2.4677(12) . ?
In4 S6 2.4678(12) 2_765 ?
In4 S6 2.4677(12) 3_675 ?
In4 S7 2.4792(6) . ?
In1 S2 2.4466(14) 3_675 ?
In1 S1 2.4450(14) . ?
In1 S5 2.4419(15) . ?
In1 N1 2.202(4) . ?
S4 In3 2.5075(11) 2_765 ?
S3 In2 2.5141(8) 3_675 ?
S3 In2 2.5141(8) 2_765 ?
S2 In1 2.4467(13) 2_765 ?
S7 In4 2.4793(6) 19_776 ?
N1 C7 1.462(7) . ?
N1 C1 1.256(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.503(7) . ?
C6 C5 1.510(9) . ?
N2 C1 1.343(8) . ?
N2 C5 1.432(8) . ?
N2 C3 1.455(14) . ?
N2 C3A 1.68(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C1 C2 1.500(17) . ?
C1 C2A 1.68(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C4 1.52(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.47(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C4A 1.54(4) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C3A 1.52(4) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 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
S4 In3 S4 108.46(5) . 3_675 ?
S6 In3 S4 110.83(4) . 3_675 ?
S6 In3 S4 110.81(4) . . ?
S6 In3 S5 107.80(4) . . ?
S5 In3 S4 108.81(4) . 3_675 ?
S5 In3 S4 110.12(4) . . ?
S4 In2 S3 110.80(5) . . ?
S2 In2 S4 111.21(5) . . ?
S2 In2 S3 106.11(5) . . ?
S2 In2 S1 108.50(5) . . ?
S1 In2 S4 108.11(4) . . ?
S1 In2 S3 112.10(4) . . ?
S6 In4 S6 114.28(2) 3_675 2_765 ?
S6 In4 S6 114.28(2) . 2_765 ?
S6 In4 S6 114.28(2) . 3_675 ?
S6 In4 S7 104.08(3) 3_675 . ?
S6 In4 S7 104.08(3) 2_765 . ?
S6 In4 S7 104.08(3) . . ?
S1 In1 S2 114.57(5) . 3_675 ?
S5 In1 S2 117.15(5) . 3_675 ?
S5 In1 S1 116.14(5) . . ?
N1 In1 S2 102.62(12) . 3_675 ?
N1 In1 S1 101.72(13) . . ?
N1 In1 S5 100.96(14) . . ?
In3 S4 In3 108.75(4) . 2_765 ?
In3 S4 In2 110.13(4) . . ?
In3 S4 In2 110.56(4) 2_765 . ?
In2 S3 In2 108.06(5) 2_765 3_675 ?
In2 S3 In2 108.05(5) 2_765 . ?
In2 S3 In2 108.06(5) 3_675 . ?
In3 S6 In4 103.08(4) . . ?
In2 S2 In1 102.37(5) . 2_765 ?
In2 S1 In1 99.60(5) . . ?
In3 S5 In1 101.33(5) . . ?
In4 S7 In4 180.0 . 19_776 ?
C7 N1 In1 120.2(4) . . ?
C1 N1 In1 124.6(4) . . ?
C1 N1 C7 115.1(5) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 C5 110.7(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C1 N2 C5 123.7(6) . . ?
C1 N2 C3 113.5(7) . . ?
C1 N2 C3A 110.2(8) . . ?
C5 N2 C3 118.5(8) . . ?
C5 N2 C3A 119.4(9) . . ?
N1 C7 C6 112.9(5) . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C1 N2 126.8(6) . . ?
N1 C1 C2 123.2(7) . . ?
N1 C1 C2A 120.8(10) . . ?
N2 C1 C2 108.1(8) . . ?
N2 C1 C2A 106.5(11) . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N2 C5 C6 108.7(5) . . ?
N2 C5 H5A 109.9 . . ?
N2 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
C1 C2 C4 104.6(17) . . ?
H2A C2 H2B 108.9 . . ?
C4 C2 H2A 110.8 . . ?
C4 C2 H2B 110.8 . . ?
N2 C3 H3A 110.7 . . ?
N2 C3 H3B 110.7 . . ?
N2 C3 C4 105.1(12) . . ?
H3A C3 H3B 108.8 . . ?
C4 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C2 C4 H4A 110.2 . . ?
C2 C4 H4B 110.2 . . ?
C3 C4 C2 107.4(16) . . ?
C3 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C1 C2A H2AA 111.9 . . ?
C1 C2A H2AB 111.9 . . ?
H2AA C2A H2AB 109.6 . . ?
C4A C2A C1 99(2) . . ?
C4A C2A H2AA 111.9 . . ?
C4A C2A H2AB 111.9 . . ?
C2A C4A H4AA 111.1 . . ?
C2A C4A H4AB 111.1 . . ?
H4AA C4A H4AB 109.1 . . ?
C3A C4A C2A 103(3) . . ?
C3A C4A H4AA 111.1 . . ?
C3A C4A H4AB 111.1 . . ?
N2 C3A H3AA 112.1 . . ?
N2 C3A H3AB 112.1 . . ?
C4A C3A N2 98.4(18) . . ?
C4A C3A H3AA 112.1 . . ?
C4A C3A H3AB 112.1 . . ?
H3AA C3A H3AB 109.7 . . ?

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
In1 N1 C7 C6 147.3(5) . . . . ?
In1 N1 C1 N2 -176.7(8) . . . . ?
In1 N1 C1 C2 20(2) . . . . ?
In1 N1 C1 C2A -28(4) . . . . ?
N1 C1 C2 C4 156(3) . . . . ?
N1 C1 C2A C4A 177(4) . . . . ?
N2 C1 C2 C4 -9(4) . . . . ?
N2 C1 C2A C4A -29(5) . . . . ?
N2 C3 C4 C2 3(6) . . . . ?
C7 N1 C1 N2 6.2(14) . . . . ?
C7 N1 C1 C2 -156.7(19) . . . . ?
C7 N1 C1 C2A 155(3) . . . . ?
C7 C6 C5 N2 -42.9(9) . . . . ?
C1 N1 C7 C6 -35.5(10) . . . . ?
C1 N2 C5 C6 16.3(13) . . . . ?
C1 N2 C3 C4 -10(4) . . . . ?
C1 N2 C3A C4A 26(3) . . . . ?
C1 C2 C4 C3 4(6) . . . . ?
C1 C2A C4A C3A 45(6) . . . . ?
C5 C6 C7 N1 54.6(9) . . . . ?
C5 N2 C1 N1 3.5(17) . . . . ?
C5 N2 C1 C2 168.5(17) . . . . ?
C5 N2 C1 C2A -149(3) . . . . ?
C5 N2 C3 C4 -167(4) . . . . ?
C5 N2 C3A C4A 178(3) . . . . ?
C3 N2 C1 N1 -152.7(14) . . . . ?
C3 N2 C1 C2 12(2) . . . . ?
C3 N2 C5 C6 171.4(13) . . . . ?
C2A C4A C3A N2 -44(5) . . . . ?
C3A N2 C1 N1 154.3(15) . . . . ?
C3A N2 C1 C2A 2(3) . . . . ?
C3A N2 C5 C6 -132.0(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 -0.642 -0.343 -0.451 10902.0 1749.5 ?

_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
;
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2169848'
loop_
_audit_author_name
_audit_author_address
'Sun Long' 'Changzhi University'
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'H4 In10 S20, C30 H24 N6 Ni, C30 H22 N6 Ni, C30 H23 N6 Ni'
_chemical_formula_sum            'C90 H73 In10 N18 Ni3 S20'
_chemical_formula_weight         3372.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.33950(10)
_cell_length_b                   28.4867(2)
_cell_length_c                   29.1824(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.2240(10)
_cell_angle_gamma                90
_cell_volume                     12717.25(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    60147
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.6450
_cell_measurement_theta_min      3.3560
_shelx_estimated_absorpt_T_max   0.241
_shelx_estimated_absorpt_T_min   0.220
_exptl_absorpt_coefficient_mu    18.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6532
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            153346
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         3.411
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  47.00   0.50    1.70    --    0.00  38.00 -71.00  118
  2  ω    -71.00 -33.00   0.50    1.70    --    0.00 -38.00 133.00   76
  3  ω     96.00 188.00   0.50   10.00    --  101.00  38.00 -71.00  184
  4  ω     54.00 122.00   0.50   10.00    --  101.00 -38.00 133.00  136
  5  ω    -32.00  37.00   0.50    1.70    --    0.00  82.00-180.00  138
  6  ω     -1.00  48.00   0.50    1.70    --    0.00  77.00  30.00   98
  7  ω    -36.00  22.00   0.50    1.70    --    0.00 -82.00-120.00  116
  8  ω    -34.00  -8.00   0.50    1.70    --    0.00 -82.00  90.00   52
  9  ω    -72.00  22.00   0.50    1.70    --    0.00 -57.00   0.00  188
 10  ω     13.00 123.00   0.50   10.00    --  101.00 -82.00-120.00  220
 11  ω     84.00 110.00   0.50   10.00    --  101.00 -37.00-150.00   52
 12  ω     95.00 121.00   0.50   10.00    --  101.00 -77.00 150.00   52
 13  ω     12.00 133.00   0.50   10.00    --  101.00 -82.00-180.00  242
 14  ω     90.00 131.00   0.50   10.00    --  101.00 -82.00-150.00   82
 15  ω     81.00 189.00   0.50   10.00    --  101.00  37.00 -30.00  216
 16  ω     52.00 133.00   0.50   10.00    --  101.00 -82.00 120.00  162
 17  ω     30.00  66.00   0.50   10.00    --  101.00 -37.00-150.00   72
 18  ω     44.00  69.00   0.50   10.00    --  101.00 -82.00-150.00   50
 19  ω     96.00 122.00   0.50   10.00    --  101.00 -82.00  60.00   52
 20  ω    118.00 144.00   0.50   10.00    --  101.00  82.00  60.00   52
 21  ω     37.00  63.00   0.50   10.00    --  101.00 -37.00   0.00   52
 22  ω     74.00 122.00   0.50   10.00    --  101.00 -37.00   0.00   96
 23  ω     90.00 188.00   0.50   10.00    --  101.00  19.00-120.00  196
 24  ω     13.00 123.00   0.50   10.00    --  101.00 -57.00   0.00  220
 25  ω     53.00  78.00   0.50   10.00    --  101.00 -77.00 150.00   50
 26  ω     82.00 109.00   0.50   10.00    --  101.00 -82.00 -30.00   54
 27  ω     12.00 116.00   0.50   10.00    --  101.00 -82.00   0.00  208
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19776
_reflns_number_total             24119
_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 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.785
_refine_diff_density_min         -2.319
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         24119
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.064
_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)+(0.1241P)²+81.2185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2468
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All S(H) groups, All S(H,H) groups
2. Rigid bond restraints
 N9, C41, C42, C43, C44, C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, C32, C33, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C57, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C13, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S20, S19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C55, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(N7) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N9) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C12) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(S20) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(S1A) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(In)=1-FVAR(1)
 Sof(In9)=FVAR(1)
 Sof(In3)=1-FVAR(2)
 Sof(In07)=FVAR(2)
 Sof(In4)=1-FVAR(3)
 Sof(In06)=FVAR(3)
 Sof(Ni0E)=1-FVAR(4)
 Sof(Ni2)=FVAR(4)
 Sof(H12B)=Sof(In11)=1-FVAR(5)
 Sof(In5)=Sof(H12A)=FVAR(5)
 Sof(S1A)=Sof(H1AA)=1-FVAR(6)
 Sof(S1)=Sof(H1A)=FVAR(6)
 Sof(S20A)=Sof(H20B)=1-FVAR(7)
 Sof(S20)=Sof(H20A)=FVAR(7)
 Sof(S19A)=1-FVAR(8)
 Sof(S19)=FVAR(8)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C20(H20), C19(H19), C18(H18), C17(H17), C74(H74), C22(H22), C21(H21),
 C23(H23), C71(H71), C70(H70), C72(H72), C68(H68), C90(H90), C69(H69), C4(H4),
 C24(H24), C73(H73), C2(H2), C64(H64), C7(H7), C27(H27), C67(H67), C10(H10),
 C63(H63), C78(H78), C30(H30), C81(H81), C61(H61), C62(H62), C3(H3), C80(H80),
 C77(H77), C14(H14), C13(H13), C12(H12), C11(H11), C79(H79), C28(H28), C29(H29),
  C60(H60), C39(H39), C53(H53), C58(H58), C89(H89), C87(H87), C40(H40),
 C84(H84), C83(H83), C88(H88), C82(H82), C51(H51), C44(H44), C43(H43), C42(H42),
  C41(H41), C57(H57), C59(H59), C50(H50), C49(H49), C48(H48), C47(H47),
 C54(H54), C38(H38), C37(H37), C52(H52), C34(H34), C32(H32), C33(H33)
5.b Fitted hexagon refined as free rotating group:
 N4(C20,C19,C18,C17,C16), C15(C14,C13,C12,C11,N3), C45(C44,C43,C42,C41,N9),
 C50(C49,C48,C47,C46,N10), C34(C35,N7,C31,C32,C33)
5.c Tetrahedral OH refined with riding coordinates:
 S20(H20A), S12(H12A), S12(H12B), S16(H16), S1(H1A), S1A(H1AA), S20A(H20B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In8 In 0.75045(4) 0.65672(2) 0.82141(2) 0.05985(17) Uani 1 1 d . . . . .
In6 In 0.83971(5) 0.62002(2) 0.69722(3) 0.06499(19) Uani 1 1 d . . . . .
In10 In 0.58169(5) 0.60521(3) 0.71674(2) 0.0679(2) Uani 1 1 d . . . . .
In2 In 0.64808(5) 0.52449(3) 0.82965(3) 0.0735(2) Uani 1 1 d . . . . .
In9 In 0.50846(9) 0.6358(3) 0.83655(19) 0.0704(10) Uani 0.95(2) 1 d . . P A 1
In06 In 0.73807(17) 0.49007(11) 0.70397(15) 0.0597(7) Uani 0.71(2) 1 d . . P B
1
In07 In 0.9052(3) 0.5402(3) 0.8077(2) 0.0587(11) Uani 0.66(4) 1 d . . P B 1
In5 In 0.6723(2) 0.56797(7) 0.60230(14) 0.0648(7) Uani 0.709(17) 1 d . . P B 1
In7 In 0.99066(5) 0.66824(3) 0.79536(4) 0.0836(3) Uani 1 1 d . . . . .
In1 In 0.80262(7) 0.41941(3) 0.81593(5) 0.1081(4) Uani 1 1 d . . . . .
Ni3 Ni 0.30072(13) 0.11251(6) 0.39170(6) 0.0704(5) Uani 1 1 d . . . . .
Ni1 Ni 0.78210(12) 0.61768(7) 0.36422(6) 0.0718(5) Uani 1 1 d . . . . .
Ni2 Ni 0.7254(11) 0.28694(15) 0.4727(3) 0.056(2) Uani 0.61(4) 1 d . . P C 1
S15 S 0.71396(16) 0.65391(8) 0.73596(8) 0.0610(5) Uani 1 1 d . . . . .
S18 S 0.63053(17) 0.68543(9) 0.86203(9) 0.0665(6) Uani 1 1 d . . . . .
S6 S 0.87402(18) 0.53983(9) 0.72481(10) 0.0711(6) Uani 1 1 d . . . . .
S8 S 0.78045(18) 0.57442(10) 0.84906(10) 0.0700(6) Uani 1 1 d . . . . .
S10 S 0.61392(18) 0.52388(9) 0.74421(10) 0.0713(6) Uani 1 1 d . . . . .
S9 S 0.5212(2) 0.55431(11) 0.86301(10) 0.0804(8) Uani 1 1 d . . . . .
S11 S 0.5439(2) 0.60014(11) 0.63489(10) 0.0768(7) Uani 1 1 d . . . . .
S17 S 0.87730(18) 0.70584(10) 0.83752(12) 0.0816(8) Uani 1 1 d . . . . .
S13 S 0.7998(2) 0.62124(11) 0.61523(10) 0.0793(7) Uani 1 1 d . . . . .
S14 S 0.9603(2) 0.67287(11) 0.71198(13) 0.0863(8) Uani 1 1 d . . . . .
S7 S 1.0342(2) 0.59076(12) 0.82470(14) 0.0908(9) Uani 1 1 d . . . . .
S5 S 0.7193(2) 0.48862(11) 0.62390(12) 0.0894(9) Uani 1 1 d . . . . .
S2 S 0.6800(2) 0.44699(12) 0.85839(14) 0.0978(10) Uani 1 1 d . . . . .
S19 S 0.4593(5) 0.6258(4) 0.7583(2) 0.066(3) Uiso 0.379(15) 1 d . . P A 1
S3 S 0.9403(2) 0.46213(13) 0.83094(16) 0.1049(12) Uani 1 1 d . . . . .
S4 S 0.7635(3) 0.41152(11) 0.73326(16) 0.1059(12) Uani 1 1 d . . . . .
S20 S 0.374(5) 0.672(2) 0.868(3) 0.124(19) Uani 0.23(12) 1 d . U P A 1
H20A H 0.3108 0.6487 0.8570 0.149 Uiso 0.23(12) 1 calc R U P A 1
S12 S 0.6341(3) 0.5604(2) 0.52094(13) 0.1299(17) Uani 1 1 d . . . . .
H12A H 0.6288 0.5196 0.5109 0.156 Uiso 0.709(17) 1 calc R U P B 1
H12B H 0.6270 0.5203 0.5085 0.156 Uiso 0.291(17) 1 calc R U P B 2
S16 S 1.1290(3) 0.7118(2) 0.8062(3) 0.177(3) Uani 1 1 d . . . . .
H16 H 1.1852 0.6907 0.7883 0.212 Uiso 1 1 calc R U . . .
S1 S 0.8397(4) 0.3379(2) 0.8387(4) 0.131(4) Uani 0.835(18) 1 d . . P D 1
H1A H 0.8309 0.3330 0.8789 0.157 Uiso 0.835(18) 1 calc R U P D 1
N1 N 0.7730(5) 0.6661(3) 0.4179(3) 0.064(2) Uani 1 1 d . . . . .
N15 N 0.3703(6) 0.0948(3) 0.3364(3) 0.067(2) Uani 1 1 d . . . . .
N14 N 0.2005(7) 0.1427(3) 0.3500(3) 0.070(2) Uani 1 1 d . . . . .
N6 N 0.6535(6) 0.5995(3) 0.3696(3) 0.072(2) Uani 1 1 d . . . . .
N5 N 0.7192(6) 0.6610(3) 0.3153(3) 0.074(2) Uani 1 1 d . . . . .
N16 N 0.2641(6) 0.0432(3) 0.3816(3) 0.072(2) Uani 1 1 d . . . . .
N13 N 0.3375(7) 0.1836(3) 0.3937(3) 0.077(2) Uani 1 1 d . . . . .
N2 N 0.8288(6) 0.5776(3) 0.4211(3) 0.070(2) Uani 1 1 d . . . . .
N18 N 0.3990(8) 0.0904(3) 0.4404(3) 0.080(3) Uani 1 1 d . . . . .
N17 N 0.2393(8) 0.1215(4) 0.4514(3) 0.089(3) Uani 1 1 d . . . . .
C75 C 0.3639(8) 0.0495(4) 0.3239(4) 0.070(3) Uani 1 1 d . . . . .
C1 C 0.7483(7) 0.7105(4) 0.4138(3) 0.067(2) Uani 1 1 d . . . . .
H1 H 0.7379 0.7232 0.3838 0.081 Uiso 1 1 calc R U . . .
C5 C 0.7908(7) 0.6484(4) 0.4604(3) 0.067(2) Uani 1 1 d . . . . .
N4 N 0.8102(6) 0.5669(4) 0.3179(3) 0.105(4) Uani 1 1 d G . . . .
C20 C 0.7571(6) 0.5294(4) 0.3034(3) 0.126(7) Uani 1 1 d G . . . .
H20 H 0.6995 0.5270 0.3132 0.151 Uiso 1 1 calc R U . . .
C19 C 0.7882(10) 0.4954(4) 0.2747(4) 0.152(7) Uani 1 1 d G U . . .
H19 H 0.7519 0.4697 0.2648 0.183 Uiso 1 1 calc R U . . .
C18 C 0.8724(10) 0.4988(5) 0.2604(4) 0.193(13) Uani 1 1 d G U . . .
H18 H 0.8937 0.4755 0.2407 0.231 Uiso 1 1 calc R U . . .
C17 C 0.9256(7) 0.5363(5) 0.2749(4) 0.169(10) Uani 1 1 d G U . . .
H17 H 0.9831 0.5386 0.2651 0.202 Uiso 1 1 calc R U . . .
C16 C 0.8945(6) 0.5703(4) 0.3036(3) 0.125(7) Uani 1 1 d G . . . .
C6 C 0.8233(7) 0.5993(4) 0.4615(3) 0.068(3) Uani 1 1 d . . . . .
C74 C 0.4114(9) 0.0323(4) 0.2887(4) 0.086(4) Uani 1 1 d . . . . .
H74 H 0.4080 0.0001 0.2803 0.103 Uiso 1 1 calc R U . . .
C65 C 0.2826(9) 0.2126(4) 0.3703(4) 0.078(3) Uani 1 1 d . . . . .
C25 C 0.6336(7) 0.6632(4) 0.3171(4) 0.072(3) Uani 1 1 d . . . . .
C22 C 0.7107(9) 0.7253(4) 0.2629(4) 0.078(3) Uani 1 1 d . . . . .
H22 H 0.7409 0.7458 0.2438 0.093 Uiso 1 1 calc R U . . .
C21 C 0.7544(8) 0.6917(4) 0.2878(3) 0.077(3) Uani 1 1 d . . . . .
H21 H 0.8158 0.6899 0.2855 0.092 Uiso 1 1 calc R U . . .
N11 N 0.8571(11) 0.2872(4) 0.4457(4) 0.124(5) Uani 1 1 d . . . . .
C23 C 0.6234(9) 0.7294(4) 0.2655(4) 0.082(3) Uani 1 1 d . . . . .
H23 H 0.5909 0.7533 0.2491 0.098 Uiso 1 1 calc R U . . .
C71 C 0.4222(8) 0.1236(4) 0.3144(4) 0.075(3) Uani 1 1 d . . . . .
H71 H 0.4265 0.1556 0.3234 0.090 Uiso 1 1 calc R U . . .
C70 C 0.1326(9) 0.1205(4) 0.3303(4) 0.077(3) Uani 1 1 d . . . . .
H70 H 0.1296 0.0873 0.3337 0.093 Uiso 1 1 calc R U . . .
C72 C 0.4691(9) 0.1083(5) 0.2793(4) 0.084(3) Uani 1 1 d . . . . .
H72 H 0.5055 0.1293 0.2641 0.101 Uiso 1 1 calc R U . . .
C26 C 0.5939(8) 0.6252(4) 0.3450(4) 0.074(3) Uani 1 1 d . . . . .
N12 N 0.8109(8) 0.3250(5) 0.5236(4) 0.097(3) Uani 1 1 d . . . . .
C68 C 0.0704(11) 0.1901(6) 0.2999(5) 0.098(4) Uani 1 1 d . . . . .
H68 H 0.0259 0.2064 0.2821 0.118 Uiso 1 1 calc R U . . .
C90 C 0.4772(10) 0.0726(4) 0.4320(4) 0.088(3) Uani 1 1 d . . . . .
H90 H 0.4923 0.0699 0.4012 0.106 Uiso 1 1 calc R U . . .
C66 C 0.2064(9) 0.1904(4) 0.3462(4) 0.078(3) Uani 1 1 d . . . . .
C69 C 0.0645(9) 0.1432(5) 0.3047(5) 0.090(4) Uani 1 1 d . . . . .
H69 H 0.0159 0.1262 0.2911 0.108 Uiso 1 1 calc R U . . .
C4 C 0.7795(8) 0.6749(5) 0.4986(4) 0.079(3) Uani 1 1 d . . . . .
H4 H 0.7907 0.6618 0.5284 0.095 Uiso 1 1 calc R U . . .
C24 C 0.5836(8) 0.6977(4) 0.2926(5) 0.083(3) Uani 1 1 d . . . . .
H24 H 0.5222 0.6991 0.2949 0.099 Uiso 1 1 calc R U . . .
C73 C 0.4628(10) 0.0624(5) 0.2665(4) 0.092(4) Uani 1 1 d . . . . .
H73 H 0.4945 0.0513 0.2419 0.110 Uiso 1 1 calc R U . . .
N8 N 0.6242(11) 0.2943(4) 0.5100(4) 0.117(5) Uani 1 1 d . . . . .
C2 C 0.7369(9) 0.7391(5) 0.4507(4) 0.086(3) Uani 1 1 d . . . . .
H2 H 0.7189 0.7708 0.4465 0.103 Uiso 1 1 calc R U . . .
C76 C 0.3045(8) 0.0207(4) 0.3496(4) 0.073(3) Uani 1 1 d . . . . .
C64 C 0.2980(12) 0.2599(5) 0.3692(5) 0.098(4) Uani 1 1 d . . . . .
H64 H 0.2596 0.2802 0.3514 0.117 Uiso 1 1 calc R U . . .
C85 C 0.2910(11) 0.1133(5) 0.4910(4) 0.092(4) Uani 1 1 d . . . . .
C7 C 0.8522(8) 0.5757(5) 0.5027(4) 0.086(3) Uani 1 1 d . . . . .
H7 H 0.8488 0.5912 0.5314 0.103 Uiso 1 1 calc R U . . .
C27 C 0.5070(9) 0.6186(5) 0.3437(5) 0.091(4) Uani 1 1 d . . . . .
H27 H 0.4678 0.6385 0.3261 0.110 Uiso 1 1 calc R U . . .
C67 C 0.1426(10) 0.2157(5) 0.3213(5) 0.092(4) Uani 1 1 d . . . . .
H67 H 0.1464 0.2488 0.3184 0.111 Uiso 1 1 calc R U . . .
C10 C 0.8611(8) 0.5350(4) 0.4203(4) 0.080(3) Uani 1 1 d . . . . .
H10 H 0.8656 0.5203 0.3913 0.096 Uiso 1 1 calc R U . . .
C9 C 0.8893(8) 0.5100(5) 0.4602(4) 0.086(3) Uani 1 1 d . . . . .
C63 C 0.3721(14) 0.2778(5) 0.3948(6) 0.115(6) Uani 1 1 d . . . . .
H63 H 0.3835 0.3106 0.3950 0.139 Uiso 1 1 calc R U . . .
C86 C 0.3781(11) 0.0953(5) 0.4848(4) 0.089(4) Uani 1 1 d . . . . .
C78 C 0.2373(9) -0.0518(5) 0.3691(6) 0.098(4) Uani 1 1 d . . . . .
H78 H 0.2291 -0.0847 0.3653 0.118 Uiso 1 1 calc R U . . .
C30 C 0.6227(10) 0.5638(6) 0.3928(5) 0.101(4) Uani 1 1 d . . . . .
H30 H 0.6633 0.5442 0.4098 0.121 Uiso 1 1 calc R U . . .
C8 C 0.8846(8) 0.5317(5) 0.5020(4) 0.086(3) Uani 1 1 d . . . . .
C81 C 0.1573(11) 0.1381(5) 0.4544(5) 0.098(4) Uani 1 1 d . . . . .
H81 H 0.1215 0.1441 0.4271 0.118 Uiso 1 1 calc R U . . .
C61 C 0.4073(9) 0.2015(4) 0.4177(5) 0.090(4) Uani 1 1 d . . . . .
H61 H 0.4455 0.1806 0.4347 0.108 Uiso 1 1 calc R U . . .
C62 C 0.4266(12) 0.2486(5) 0.4192(6) 0.107(5) Uani 1 1 d . . . . .
H62 H 0.4768 0.2601 0.4367 0.128 Uiso 1 1 calc R U . . .
C3 C 0.7521(9) 0.7206(5) 0.4935(4) 0.086(3) Uani 1 1 d . . . . .
H3 H 0.7438 0.7393 0.5199 0.103 Uiso 1 1 calc R U . . .
C80 C 0.2072(9) 0.0191(5) 0.4064(5) 0.092(4) Uani 1 1 d . . . . .
H80 H 0.1763 0.0350 0.4287 0.111 Uiso 1 1 calc R U . . .
C77 C 0.2941(9) -0.0282(4) 0.3434(5) 0.090(4) Uani 1 1 d . . . . .
H77 H 0.3260 -0.0445 0.3217 0.108 Uiso 1 1 calc R U . . .
C15 C 0.9465(6) 0.6083(4) 0.3205(3) 0.120(7) Uani 1 1 d G . . . .
C14 C 1.0290(7) 0.6192(5) 0.3068(3) 0.133(6) Uani 1 1 d G U . . .
H14 H 1.0565 0.5989 0.2865 0.160 Uiso 1 1 calc R U . . .
C13 C 1.0713(5) 0.6597(5) 0.3230(4) 0.159(8) Uani 1 1 d G U . . .
H13 H 1.1277 0.6672 0.3137 0.191 Uiso 1 1 calc R U . . .
C12 C 1.0310(7) 0.6894(4) 0.3528(4) 0.149(7) Uani 1 1 d G U . . .
H12 H 1.0599 0.7171 0.3639 0.179 Uiso 1 1 calc R U . . .
C11 C 0.9485(6) 0.6786(3) 0.3664(3) 0.107(5) Uani 1 1 d G . . . .
H11 H 0.9210 0.6989 0.3868 0.129 Uiso 1 1 calc R U . . .
N3 N 0.9062(4) 0.6380(4) 0.3503(3) 0.100(4) Uani 1 1 d G . . . .
C79 C 0.1938(10) -0.0285(5) 0.3993(6) 0.102(5) Uani 1 1 d . . . . .
H79 H 0.1528 -0.0446 0.4165 0.123 Uiso 1 1 calc R U . . .
C28 C 0.4760(10) 0.5811(6) 0.3696(6) 0.112(5) Uani 1 1 d . . . . .
H28 H 0.4153 0.5750 0.3704 0.135 Uiso 1 1 calc R U . . .
C29 C 0.5371(11) 0.5541(7) 0.3935(6) 0.118(5) Uani 1 1 d . . . . .
H29 H 0.5190 0.5281 0.4108 0.141 Uiso 1 1 calc R U . . .
C56 C 0.8810(14) 0.3389(6) 0.5103(7) 0.116(5) Uani 1 1 d . U . . .
C60 C 0.7748(11) 0.3423(5) 0.5619(5) 0.105(5) Uani 1 1 d . . . . .
H60 H 0.7222 0.3298 0.5721 0.126 Uiso 1 1 calc R U . . .
C39 C 0.5054(13) 0.2699(7) 0.5544(6) 0.121(5) Uani 1 1 d . U . . .
H39 H 0.4820 0.2465 0.5732 0.145 Uiso 1 1 calc R U . . .
C53 C 1.0187(15) 0.2913(8) 0.4111(8) 0.154(9) Uani 1 1 d . . . . .
H53 H 1.0753 0.2923 0.3999 0.185 Uiso 1 1 calc R U . . .
C58 C 0.8942(16) 0.3989(6) 0.5687(8) 0.134(7) Uani 1 1 d . . . . .
H58 H 0.9209 0.4262 0.5822 0.160 Uiso 1 1 calc R U . . .
C89 C 0.5361(12) 0.0580(6) 0.4670(5) 0.111(5) Uani 1 1 d . . . . .
H89 H 0.5894 0.0433 0.4606 0.133 Uiso 1 1 calc R U . . .
C87 C 0.4373(14) 0.0824(7) 0.5203(5) 0.123(6) Uani 1 1 d . . . . .
H87 H 0.4221 0.0856 0.5511 0.148 Uiso 1 1 calc R U . . .
C40 C 0.5797(12) 0.2613(6) 0.5308(7) 0.121(5) Uani 1 1 d . . . . .
H40 H 0.5999 0.2299 0.5294 0.145 Uiso 1 1 calc R U . . .
C84 C 0.2585(15) 0.1228(7) 0.5337(5) 0.129(7) Uani 1 1 d . . . . .
H84 H 0.2954 0.1192 0.5610 0.155 Uiso 1 1 calc R U . . .
C83 C 0.1739(16) 0.1373(8) 0.5363(6) 0.145(8) Uani 1 1 d . . . . .
H83 H 0.1507 0.1407 0.5654 0.174 Uiso 1 1 calc R U . . .
C88 C 0.5150(16) 0.0656(8) 0.5121(6) 0.139(7) Uani 1 1 d . . . . .
H88 H 0.5565 0.0586 0.5370 0.167 Uiso 1 1 calc R U . . .
C55 C 0.9114(12) 0.3148(7) 0.4671(6) 0.116(5) Uani 1 1 d . U . . .
C82 C 0.1237(15) 0.1466(8) 0.4979(6) 0.142(7) Uani 1 1 d . . . . .
H82 H 0.0664 0.1588 0.4996 0.170 Uiso 1 1 calc R U . . .
C51 C 0.8766(14) 0.2679(8) 0.4081(7) 0.140(7) Uani 1 1 d . U . . .
H51 H 0.8312 0.2516 0.3908 0.168 Uiso 1 1 calc R U . . .
C45 C 0.6672(7) 0.2056(3) 0.4162(3) 0.118(4) Uani 1 1 d G U . . .
C44 C 0.6306(8) 0.1818(3) 0.3779(4) 0.113(4) Uani 1 1 d G U . . .
H44 H 0.6302 0.1485 0.3775 0.135 Uiso 1 1 calc R U . . .
C43 C 0.5946(9) 0.2068(4) 0.3402(4) 0.150(7) Uani 1 1 d G U . . .
H43 H 0.5696 0.1905 0.3140 0.180 Uiso 1 1 calc R U . . .
C42 C 0.5952(10) 0.2556(4) 0.3408(4) 0.157(7) Uani 1 1 d G U . . .
H42 H 0.5706 0.2726 0.3150 0.189 Uiso 1 1 calc R U . . .
C41 C 0.6318(9) 0.2794(3) 0.3791(4) 0.155(8) Uani 1 1 d G U . . .
H41 H 0.6322 0.3127 0.3795 0.185 Uiso 1 1 calc R U . . .
N9 N 0.6678(7) 0.2544(3) 0.4168(3) 0.113(4) Uani 1 1 d G U . . .
C57 C 0.9276(15) 0.3755(7) 0.5308(8) 0.145(7) Uani 1 1 d . U . . .
H57 H 0.9816 0.3850 0.5198 0.174 Uiso 1 1 calc R U . . .
C36 C 0.5794(10) 0.3345(5) 0.5039(6) 0.105(4) Uani 1 1 d . . . . .
C59 C 0.8184(15) 0.3785(8) 0.5847(7) 0.136(7) Uani 1 1 d . . . . .
H59 H 0.7968 0.3902 0.6122 0.164 Uiso 1 1 calc R U . . .
C50 C 0.7877(8) 0.2019(5) 0.5275(4) 0.160(8) Uani 1 1 d G U . . .
H50 H 0.8121 0.2231 0.5501 0.192 Uiso 1 1 calc R U . . .
C49 C 0.7959(10) 0.1538(5) 0.5343(5) 0.188(9) Uani 1 1 d G U . . .
H49 H 0.8259 0.1420 0.5615 0.226 Uiso 1 1 calc R U . . .
C48 C 0.7601(11) 0.1229(3) 0.5012(6) 0.176(8) Uani 1 1 d G U . . .
H48 H 0.7657 0.0900 0.5058 0.211 Uiso 1 1 calc R U . . .
C47 C 0.7162(9) 0.1401(3) 0.4613(5) 0.153(6) Uani 1 1 d G U . . .
H47 H 0.6918 0.1189 0.4387 0.183 Uiso 1 1 calc R U . . .
C46 C 0.7080(7) 0.1882(3) 0.4545(3) 0.092(3) Uani 1 1 d G U . . .
N10 N 0.7437(7) 0.2191(3) 0.4876(4) 0.121(5) Uani 1 1 d G . . . .
C54 C 0.9991(14) 0.3156(8) 0.4520(10) 0.162(9) Uani 1 1 d . U . . .
H54 H 1.0438 0.3324 0.4693 0.194 Uiso 1 1 calc R U . . .
C38 C 0.4670(15) 0.3140(8) 0.5494(7) 0.140(6) Uani 1 1 d . U . . .
H38 H 0.4149 0.3210 0.5637 0.167 Uiso 1 1 calc R U . . .
C37 C 0.5045(13) 0.3461(7) 0.5243(9) 0.147(8) Uani 1 1 d . . . . .
H37 H 0.4799 0.3766 0.5206 0.177 Uiso 1 1 calc R U . . .
C52 C 0.9569(15) 0.2686(8) 0.3909(8) 0.146(7) Uani 1 1 d . U . . .
H52 H 0.9662 0.2520 0.3635 0.176 Uiso 1 1 calc R U . . .
C34 C 0.6025(9) 0.4159(4) 0.4722(5) 0.180(8) Uani 1 1 d G U . . .
H34 H 0.5563 0.4281 0.4886 0.217 Uiso 1 1 calc R U . . .
C35 C 0.6256(7) 0.3688(4) 0.4769(4) 0.118(5) Uani 1 1 d G U . . .
N7 N 0.6931(7) 0.3509(3) 0.4529(4) 0.120(4) Uani 1 1 d G U . C 1
C31 C 0.7376(6) 0.3799(4) 0.4243(4) 0.097(4) Uani 1 1 d G U . . .
C32 C 0.7145(9) 0.4269(4) 0.4196(5) 0.170(7) Uani 1 1 d G U . . .
H32 H 0.7448 0.4468 0.4001 0.204 Uiso 1 1 calc R U . . .
C33 C 0.6469(10) 0.4449(3) 0.4436(6) 0.181(8) Uani 1 1 d G U . . .
H33 H 0.6311 0.4771 0.4404 0.217 Uiso 1 1 calc R U . . .
In In 0.5069(13) 0.6203(14) 0.8478(10) 0.038(8) Uani 0.05(2) 1 d . . P A 2
In3 In 0.9162(15) 0.5497(6) 0.8178(8) 0.078(3) Uani 0.34(4) 1 d . . P B 2
In4 In 0.7564(13) 0.4895(4) 0.7197(7) 0.096(4) Uani 0.29(2) 1 d . . P B 2
Ni0E Ni 0.768(2) 0.2856(2) 0.4800(4) 0.073(4) Uani 0.39(4) 1 d . . P C 2
In11 In 0.6860(8) 0.5629(5) 0.6146(5) 0.105(3) Uani 0.291(17) 1 d . . P B 2
S1A S 0.873(2) 0.3528(9) 0.8743(12) 0.103(11) Uani 0.165(18) 1 d . U P D 2
H1AA H 0.8399 0.3550 0.9101 0.124 Uiso 0.165(18) 1 calc R U P D 2
S20A S 0.3839(11) 0.6648(11) 0.8778(10) 0.102(5) Uani 0.77(12) 1 d . . P A 2
H20B H 0.3165 0.6447 0.8678 0.122 Uiso 0.77(12) 1 calc R U P A 2
S19A S 0.4685(3) 0.6496(2) 0.75298(14) 0.0621(16) Uiso 0.621(15) 1 d . . P A 2


_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
In8 S15 2.517(2) . ?
In8 S18 2.404(3) . ?
In8 S8 2.511(3) . ?
In8 S17 2.415(3) . ?
In6 S15 2.500(2) . ?
In6 S6 2.466(3) . ?
In6 S13 2.426(3) . ?
In6 S14 2.399(3) . ?
In10 S15 2.488(3) . ?
In10 S10 2.489(3) . ?
In10 S11 2.420(3) . ?
In10 S19 2.383(7) . ?
In10 S19A 2.450(4) . ?
In2 S8 2.509(3) . ?
In2 S10 2.510(3) . ?
In2 S9 2.395(3) . ?
In2 S2 2.399(3) . ?
In9 S18 2.420(4) . ?
In9 S9 2.449(9) . ?
In9 S19 2.367(8) . ?
In9 S20 2.55(5) . ?
In06 S6 2.558(4) . ?
In06 S10 2.503(5) . ?
In06 S5 2.333(6) . ?
In06 S4 2.417(4) . ?
In07 S6 2.430(8) . ?
In07 S8 2.532(8) . ?
In07 S7 2.468(6) . ?
In07 S3 2.376(7) . ?
In5 S11 2.429(4) . ?
In5 S13 2.482(4) . ?
In5 S5 2.441(4) . ?
In5 S12 2.413(6) . ?
In7 S17 2.449(3) . ?
In7 S14 2.447(4) . ?
In7 S7 2.443(3) . ?
In7 S16 2.458(4) . ?
In1 S2 2.456(4) . ?
In1 S3 2.449(4) . ?
In1 S4 2.453(5) . ?
In1 S1 2.469(4) . ?
In1 S1A 2.72(3) . ?
Ni3 N15 2.062(9) . ?
Ni3 N14 2.075(10) . ?
Ni3 N16 2.068(9) . ?
Ni3 N13 2.103(9) . ?
Ni3 N18 2.092(11) . ?
Ni3 N17 2.056(10) . ?
Ni1 N1 2.100(9) . ?
Ni1 N6 2.056(10) . ?
Ni1 N5 2.071(9) . ?
Ni1 N2 2.096(8) . ?
Ni1 N4 2.047(8) . ?
Ni1 N3 2.059(7) . ?
Ni2 N11 2.22(2) . ?
Ni2 N12 2.195(18) . ?
Ni2 N8 1.972(17) . ?
Ni2 N9 2.024(14) . ?
Ni2 N10 1.995(11) . ?
Ni2 N7 1.963(11) . ?
S18 In 2.66(3) . ?
S6 In3 2.76(3) . ?
S6 In4 2.302(13) . ?
S8 In3 2.438(11) . ?
S10 In4 2.545(15) . ?
S9 In 1.94(4) . ?
S11 In11 2.534(13) . ?
S13 In11 2.409(10) . ?
S7 In3 2.15(3) . ?
S5 In4 2.81(2) . ?
S5 In11 2.188(17) . ?
S3 In3 2.547(13) . ?
S4 In4 2.257(14) . ?
S20 H20A 1.2000 . ?
S12 H12A 1.2000 . ?
S12 H12B 1.2000 . ?
S12 In11 2.791(15) . ?
S16 H16 1.2000 . ?
S1 H1A 1.2000 . ?
N1 C1 1.323(13) . ?
N1 C5 1.346(12) . ?
N15 C75 1.344(13) . ?
N15 C71 1.340(14) . ?
N14 C70 1.314(15) . ?
N14 C66 1.368(14) . ?
N6 C26 1.337(14) . ?
N6 C30 1.328(17) . ?
N5 C25 1.319(14) . ?
N5 C21 1.329(15) . ?
N16 C76 1.325(15) . ?
N16 C80 1.360(15) . ?
N13 C65 1.331(16) . ?
N13 C61 1.336(16) . ?
N2 C6 1.343(14) . ?
N2 C10 1.311(15) . ?
N18 C90 1.341(17) . ?
N18 C86 1.365(15) . ?
N17 C85 1.373(17) . ?
N17 C81 1.351(19) . ?
C75 C74 1.391(16) . ?
C75 C76 1.471(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.372(16) . ?
C5 C6 1.482(16) . ?
C5 C4 1.371(16) . ?
N4 C20 1.3900 . ?
N4 C16 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 C15 1.412(15) . ?
C6 C7 1.420(14) . ?
C74 H74 0.9500 . ?
C74 C73 1.360(19) . ?
C65 C66 1.462(18) . ?
C65 C64 1.370(17) . ?
C25 C26 1.507(17) . ?
C25 C24 1.410(16) . ?
C22 H22 0.9500 . ?
C22 C21 1.349(15) . ?
C22 C23 1.351(18) . ?
C21 H21 0.9500 . ?
N11 C55 1.27(2) . ?
N11 C51 1.28(2) . ?
N11 Ni0E 1.75(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(19) . ?
C71 H71 0.9500 . ?
C71 C72 1.365(16) . ?
C70 H70 0.9500 . ?
C70 C69 1.399(18) . ?
C72 H72 0.9500 . ?
C72 C73 1.363(19) . ?
C26 C27 1.345(17) . ?
N12 C56 1.23(2) . ?
N12 C60 1.374(17) . ?
N12 Ni0E 1.79(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.35(2) . ?
C68 C67 1.43(2) . ?
C90 H90 0.9500 . ?
C90 C89 1.375(19) . ?
C66 C67 1.378(18) . ?
C69 H69 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.372(17) . ?
C24 H24 0.9500 . ?
C73 H73 0.9500 . ?
N8 C40 1.33(2) . ?
N8 C36 1.341(19) . ?
N8 Ni0E 2.44(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(16) . ?
C76 C77 1.413(16) . ?
C64 H64 0.9500 . ?
C64 C63 1.41(2) . ?
C85 C86 1.45(2) . ?
C85 C84 1.40(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.349(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.41(2) . ?
C67 H67 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.407(16) . ?
C9 C8 1.377(19) . ?
C63 H63 0.9500 . ?
C63 C62 1.35(2) . ?
C86 C87 1.38(2) . ?
C78 H78 0.9500 . ?
C78 C77 1.37(2) . ?
C78 C79 1.33(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.34(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.426(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.373(18) . ?
C62 H62 0.9500 . ?
C3 H3 0.9500 . ?
C80 H80 0.9500 . ?
C80 C79 1.382(19) . ?
C77 H77 0.9500 . ?
C15 C14 1.3900 . ?
C15 N3 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 N3 1.3900 . ?
C79 H79 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.36(2) . ?
C29 H29 0.9500 . ?
C56 C55 1.54(3) . ?
C56 C57 1.38(3) . ?
C60 H60 0.9500 . ?
C60 C59 1.37(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.40(2) . ?
C39 C38 1.39(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.43(3) . ?
C53 C52 1.26(3) . ?
C58 H58 0.9500 . ?
C58 C57 1.42(3) . ?
C58 C59 1.41(3) . ?
C89 H89 0.9500 . ?
C89 C88 1.40(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.32(3) . ?
C40 H40 0.9500 . ?
C84 H84 0.9500 . ?
C84 C83 1.37(3) . ?
C83 H83 0.9500 . ?
C83 C82 1.34(3) . ?
C88 H88 0.9500 . ?
C55 C54 1.45(3) . ?
C82 H82 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.37(3) . ?
C45 C44 1.3900 . ?
C45 N9 1.3900 . ?
C45 C46 1.337(13) . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 N9 1.3900 . ?
C57 H57 0.9500 . ?
C36 C37 1.37(2) . ?
C36 C35 1.470(18) . ?
C59 H59 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.3900 . ?
C50 N10 1.3900 . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 N10 1.3900 . ?
N10 Ni0E 1.944(12) . ?
C54 H54 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.33(3) . ?
C37 H37 0.9500 . ?
C52 H52 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C34 C33 1.3900 . ?
C35 N7 1.3900 . ?
N7 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
In S20A 2.48(2) . ?
In S19A 2.91(4) . ?
S1A H1AA 1.2000 . ?
S20A H20B 1.2000 . ?

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
S18 In8 S15 112.15(9) . . ?
S18 In8 S8 106.74(9) . . ?
S18 In8 S17 109.98(10) . . ?
S8 In8 S15 108.11(9) . . ?
S17 In8 S15 109.19(11) . . ?
S17 In8 S8 110.64(10) . . ?
S6 In6 S15 111.30(9) . . ?
S13 In6 S15 107.04(10) . . ?
S13 In6 S6 111.57(11) . . ?
S14 In6 S15 106.66(10) . . ?
S14 In6 S6 112.31(11) . . ?
S14 In6 S13 107.67(11) . . ?
S15 In10 S10 107.89(9) . . ?
S11 In10 S15 112.81(9) . . ?
S11 In10 S10 106.84(10) . . ?
S11 In10 S19A 109.33(12) . . ?
S19 In10 S15 114.1(2) . . ?
S19 In10 S10 102.2(3) . . ?
S19 In10 S11 112.16(19) . . ?
S19A In10 S15 101.96(14) . . ?
S19A In10 S10 118.13(15) . . ?
S8 In2 S10 109.54(9) . . ?
S9 In2 S8 112.05(10) . . ?
S9 In2 S10 106.85(11) . . ?
S9 In2 S2 109.60(12) . . ?
S2 In2 S8 107.56(12) . . ?
S2 In2 S10 111.29(12) . . ?
S18 In9 S9 114.5(2) . . ?
S18 In9 S20 106.3(17) . . ?
S9 In9 S20 108.8(14) . . ?
S19 In9 S18 123.4(4) . . ?
S19 In9 S9 101.7(3) . . ?
S19 In9 S20 101(2) . . ?
S10 In06 S6 108.08(18) . . ?
S5 In06 S6 106.63(16) . . ?
S5 In06 S10 115.77(15) . . ?
S5 In06 S4 110.0(2) . . ?
S4 In06 S6 108.76(15) . . ?
S4 In06 S10 107.39(16) . . ?
S6 In07 S8 112.10(17) . . ?
S6 In07 S7 107.4(2) . . ?
S7 In07 S8 107.6(4) . . ?
S3 In07 S6 107.7(4) . . ?
S3 In07 S8 112.8(2) . . ?
S3 In07 S7 109.09(19) . . ?
S11 In5 S13 111.23(15) . . ?
S11 In5 S5 118.73(16) . . ?
S5 In5 S13 108.23(17) . . ?
S12 In5 S11 105.91(19) . . ?
S12 In5 S13 109.62(19) . . ?
S12 In5 S5 102.5(2) . . ?
S17 In7 S16 110.68(16) . . ?
S14 In7 S17 112.68(11) . . ?
S14 In7 S16 101.5(2) . . ?
S7 In7 S17 113.89(13) . . ?
S7 In7 S14 115.11(12) . . ?
S7 In7 S16 101.5(2) . . ?
S2 In1 S1 109.56(19) . . ?
S2 In1 S1A 101.1(5) . . ?
S3 In1 S2 115.67(15) . . ?
S3 In1 S4 111.52(14) . . ?
S3 In1 S1 103.92(19) . . ?
S3 In1 S1A 86.3(8) . . ?
S4 In1 S2 112.60(14) . . ?
S4 In1 S1 102.3(3) . . ?
S4 In1 S1A 127.5(7) . . ?
N15 Ni3 N14 92.7(3) . . ?
N15 Ni3 N16 78.8(4) . . ?
N15 Ni3 N13 95.9(3) . . ?
N15 Ni3 N18 94.0(4) . . ?
N14 Ni3 N13 78.6(4) . . ?
N14 Ni3 N18 171.5(4) . . ?
N16 Ni3 N14 97.5(4) . . ?
N16 Ni3 N13 173.4(4) . . ?
N16 Ni3 N18 89.0(4) . . ?
N18 Ni3 N13 95.3(4) . . ?
N17 Ni3 N15 171.6(4) . . ?
N17 Ni3 N14 94.5(4) . . ?
N17 Ni3 N16 95.9(4) . . ?
N17 Ni3 N13 89.8(4) . . ?
N17 Ni3 N18 79.3(5) . . ?
N6 Ni1 N1 89.5(3) . . ?
N6 Ni1 N5 78.5(4) . . ?
N6 Ni1 N2 94.4(4) . . ?
N6 Ni1 N3 172.7(3) . . ?
N5 Ni1 N1 94.0(3) . . ?
N5 Ni1 N2 170.0(3) . . ?
N2 Ni1 N1 78.7(3) . . ?
N4 Ni1 N1 170.2(3) . . ?
N4 Ni1 N6 97.0(4) . . ?
N4 Ni1 N5 94.4(3) . . ?
N4 Ni1 N2 93.5(3) . . ?
N4 Ni1 N3 80.0(4) . . ?
N3 Ni1 N1 94.3(4) . . ?
N3 Ni1 N5 95.0(3) . . ?
N3 Ni1 N2 92.4(3) . . ?
N12 Ni2 N11 74.1(7) . . ?
N8 Ni2 N11 165.7(8) . . ?
N8 Ni2 N12 91.7(6) . . ?
N8 Ni2 N9 100.3(9) . . ?
N8 Ni2 N10 94.9(5) . . ?
N9 Ni2 N11 94.0(5) . . ?
N9 Ni2 N12 167.5(7) . . ?
N10 Ni2 N11 87.9(7) . . ?
N10 Ni2 N12 105.3(8) . . ?
N10 Ni2 N9 77.2(5) . . ?
N7 Ni2 N11 96.2(5) . . ?
N7 Ni2 N12 82.3(5) . . ?
N7 Ni2 N8 82.7(7) . . ?
N7 Ni2 N9 95.8(7) . . ?
N7 Ni2 N10 172.2(10) . . ?
In6 S15 In8 109.73(9) . . ?
In10 S15 In8 111.06(9) . . ?
In10 S15 In6 109.05(9) . . ?
In8 S18 In9 104.62(10) . . ?
In8 S18 In 104.4(4) . . ?
In6 S6 In06 106.57(12) . . ?
In6 S6 In3 104.8(3) . . ?
In07 S6 In6 110.0(2) . . ?
In07 S6 In06 109.67(17) . . ?
In4 S6 In6 114.1(6) . . ?
In4 S6 In3 104.7(7) . . ?
In8 S8 In07 109.45(15) . . ?
In2 S8 In8 109.30(10) . . ?
In2 S8 In07 107.55(19) . . ?
In3 S8 In8 106.9(3) . . ?
In3 S8 In2 116.8(7) . . ?
In10 S10 In2 109.60(10) . . ?
In10 S10 In06 110.30(11) . . ?
In10 S10 In4 115.0(3) . . ?
In2 S10 In4 99.3(6) . . ?
In06 S10 In2 111.01(14) . . ?
In2 S9 In9 104.87(12) . . ?
In S9 In2 109.4(7) . . ?
In10 S11 In5 105.48(15) . . ?
In10 S11 In11 96.2(4) . . ?
In8 S17 In7 103.92(11) . . ?
In6 S13 In5 106.27(14) . . ?
In11 S13 In6 97.3(4) . . ?
In6 S14 In7 103.46(11) . . ?
In7 S7 In07 105.19(16) . . ?
In3 S7 In7 104.6(3) . . ?
In06 S5 In5 104.74(16) . . ?
In11 S5 In4 98.2(4) . . ?
In2 S2 In1 105.20(12) . . ?
In9 S19 In10 108.3(3) . . ?
In07 S3 In1 103.87(17) . . ?
In1 S3 In3 110.3(6) . . ?
In06 S4 In1 106.52(18) . . ?
In4 S4 In1 95.0(6) . . ?
In9 S20 H20A 109.5 . . ?
In5 S12 H12A 109.5 . . ?
In11 S12 H12B 109.5 . . ?
In7 S16 H16 109.5 . . ?
In1 S1 H1A 109.5 . . ?
C1 N1 Ni1 126.4(7) . . ?
C1 N1 C5 118.7(9) . . ?
C5 N1 Ni1 114.8(7) . . ?
C75 N15 Ni3 114.6(7) . . ?
C71 N15 Ni3 125.9(7) . . ?
C71 N15 C75 119.5(10) . . ?
C70 N14 Ni3 125.8(8) . . ?
C70 N14 C66 119.9(11) . . ?
C66 N14 Ni3 114.1(8) . . ?
C26 N6 Ni1 116.3(8) . . ?
C30 N6 Ni1 127.6(9) . . ?
C30 N6 C26 116.0(11) . . ?
C25 N5 Ni1 114.5(7) . . ?
C25 N5 C21 116.3(10) . . ?
C21 N5 Ni1 128.3(8) . . ?
C76 N16 Ni3 115.2(7) . . ?
C76 N16 C80 118.8(10) . . ?
C80 N16 Ni3 125.9(9) . . ?
C65 N13 Ni3 115.1(8) . . ?
C65 N13 C61 119.0(11) . . ?
C61 N13 Ni3 125.8(9) . . ?
C6 N2 Ni1 113.9(7) . . ?
C10 N2 Ni1 126.7(8) . . ?
C10 N2 C6 119.4(9) . . ?
C90 N18 Ni3 126.9(8) . . ?
C90 N18 C86 119.2(12) . . ?
C86 N18 Ni3 113.9(10) . . ?
C85 N17 Ni3 114.8(10) . . ?
C81 N17 Ni3 125.8(9) . . ?
C81 N17 C85 119.2(12) . . ?
N15 C75 C74 120.5(11) . . ?
N15 C75 C76 115.6(10) . . ?
C74 C75 C76 123.9(10) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(10) . . ?
C2 C1 H1 118.4 . . ?
N1 C5 C6 114.8(9) . . ?
N1 C5 C4 120.9(10) . . ?
C4 C5 C6 124.3(9) . . ?
C20 N4 Ni1 126.6(6) . . ?
C20 N4 C16 120.0 . . ?
C16 N4 Ni1 113.2(6) . . ?
N4 C20 H20 120.0 . . ?
C19 C20 N4 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
N4 C16 C15 117.6(8) . . ?
C17 C16 N4 120.0 . . ?
C17 C16 C15 122.4(8) . . ?
N2 C6 C5 117.2(9) . . ?
N2 C6 C7 119.3(11) . . ?
C7 C6 C5 123.4(10) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 C75 118.9(11) . . ?
C73 C74 H74 120.5 . . ?
N13 C65 C66 115.6(10) . . ?
N13 C65 C64 121.3(13) . . ?
C64 C65 C66 123.1(13) . . ?
N5 C25 C26 115.5(10) . . ?
N5 C25 C24 121.2(12) . . ?
C24 C25 C26 123.2(11) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.1(12) . . ?
C23 C22 H22 120.5 . . ?
N5 C21 C22 125.8(12) . . ?
N5 C21 H21 117.1 . . ?
C22 C21 H21 117.1 . . ?
C55 N11 Ni2 114.0(12) . . ?
C55 N11 C51 119.9(17) . . ?
C55 N11 Ni0E 104.2(14) . . ?
C51 N11 Ni2 125.3(13) . . ?
C51 N11 Ni0E 135.9(15) . . ?
C22 C23 H23 121.3 . . ?
C22 C23 C24 117.4(11) . . ?
C24 C23 H23 121.3 . . ?
N15 C71 H71 119.0 . . ?
N15 C71 C72 121.9(11) . . ?
C72 C71 H71 119.0 . . ?
N14 C70 H70 118.4 . . ?
N14 C70 C69 123.2(12) . . ?
C69 C70 H70 118.4 . . ?
C71 C72 H72 120.6 . . ?
C73 C72 C71 118.8(13) . . ?
C73 C72 H72 120.6 . . ?
N6 C26 C25 113.2(10) . . ?
N6 C26 C27 125.0(13) . . ?
C27 C26 C25 121.7(11) . . ?
C56 N12 Ni2 115.9(12) . . ?
C56 N12 C60 123.6(16) . . ?
C56 N12 Ni0E 105.2(15) . . ?
C60 N12 Ni2 118.1(11) . . ?
C60 N12 Ni0E 130.9(15) . . ?
C69 C68 H68 119.4 . . ?
C69 C68 C67 121.1(13) . . ?
C67 C68 H68 119.4 . . ?
N18 C90 H90 119.1 . . ?
N18 C90 C89 121.8(14) . . ?
C89 C90 H90 119.1 . . ?
N14 C66 C65 116.4(11) . . ?
N14 C66 C67 120.8(13) . . ?
C67 C66 C65 122.7(12) . . ?
C70 C69 H69 121.3 . . ?
C68 C69 C70 117.4(14) . . ?
C68 C69 H69 121.3 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(10) . . ?
C3 C4 H4 120.3 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.1(12) . . ?
C23 C24 H24 119.9 . . ?
C74 C73 C72 120.4(12) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C40 N8 Ni2 128.8(11) . . ?
C40 N8 C36 112.8(15) . . ?
C40 N8 Ni0E 126.7(11) . . ?
C36 N8 Ni2 115.6(11) . . ?
C36 N8 Ni0E 120.4(10) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 117.9(12) . . ?
C3 C2 H2 121.0 . . ?
N16 C76 C75 115.4(9) . . ?
N16 C76 C77 120.8(12) . . ?
C77 C76 C75 123.6(12) . . ?
C65 C64 H64 120.8 . . ?
C65 C64 C63 118.4(15) . . ?
C63 C64 H64 120.8 . . ?
N17 C85 C86 115.7(11) . . ?
N17 C85 C84 119.6(17) . . ?
C84 C85 C86 124.6(15) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(12) . . ?
C8 C7 H7 119.3 . . ?
C26 C27 H27 121.1 . . ?
C26 C27 C28 117.7(14) . . ?
C28 C27 H27 121.1 . . ?
C68 C67 H67 121.2 . . ?
C66 C67 C68 117.5(12) . . ?
C66 C67 H67 121.2 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.3(12) . . ?
C9 C10 H10 118.4 . . ?
C8 C9 C10 118.2(12) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 C64 120.2(14) . . ?
C62 C63 H63 119.9 . . ?
N18 C86 C85 115.9(12) . . ?
N18 C86 C87 119.9(16) . . ?
C87 C86 C85 124.1(13) . . ?
C77 C78 H78 120.3 . . ?
C79 C78 H78 120.3 . . ?
C79 C78 C77 119.4(13) . . ?
N6 C30 H30 118.3 . . ?
N6 C30 C29 123.4(16) . . ?
C29 C30 H30 118.3 . . ?
C7 C8 C9 118.3(11) . . ?
N17 C81 H81 119.4 . . ?
N17 C81 C82 121.1(16) . . ?
C82 C81 H81 119.4 . . ?
N13 C61 H61 118.3 . . ?
N13 C61 C62 123.5(15) . . ?
C62 C61 H61 118.3 . . ?
C63 C62 C61 117.6(16) . . ?
C63 C62 H62 121.2 . . ?
C61 C62 H62 121.2 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(12) . . ?
C2 C3 H3 120.1 . . ?
N16 C80 H80 119.6 . . ?
N16 C80 C79 120.7(15) . . ?
C79 C80 H80 119.6 . . ?
C76 C77 H77 120.5 . . ?
C78 C77 C76 119.1(14) . . ?
C78 C77 H77 120.5 . . ?
C14 C15 C16 125.0(8) . . ?
C14 C15 N3 120.0 . . ?
N3 C15 C16 114.8(8) . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
N3 C11 C12 120.0 . . ?
N3 C11 H11 120.0 . . ?
C15 N3 Ni1 114.3(5) . . ?
C11 N3 Ni1 125.6(5) . . ?
C11 N3 C15 120.0 . . ?
C78 C79 C80 121.0(15) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
C27 C28 H28 121.5 . . ?
C29 C28 C27 117.1(14) . . ?
C29 C28 H28 121.5 . . ?
C30 C29 C28 120.7(16) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
N12 C56 C55 116.0(17) . . ?
N12 C56 C57 123(2) . . ?
C57 C56 C55 121(2) . . ?
N12 C60 H60 121.6 . . ?
C59 C60 N12 116.9(18) . . ?
C59 C60 H60 121.6 . . ?
C40 C39 H39 121.2 . . ?
C38 C39 H39 121.2 . . ?
C38 C39 C40 117.5(18) . . ?
C54 C53 H53 121.9 . . ?
C52 C53 H53 121.9 . . ?
C52 C53 C54 116(2) . . ?
C57 C58 H58 122.6 . . ?
C59 C58 H58 122.6 . . ?
C59 C58 C57 114.8(18) . . ?
C90 C89 H89 121.0 . . ?
C90 C89 C88 117.9(18) . . ?
C88 C89 H89 121.0 . . ?
C86 C87 H87 119.5 . . ?
C88 C87 C86 120.9(16) . . ?
C88 C87 H87 119.5 . . ?
N8 C40 C39 124.4(17) . . ?
N8 C40 H40 117.8 . . ?
C39 C40 H40 117.8 . . ?
C85 C84 H84 119.8 . . ?
C83 C84 C85 120.5(18) . . ?
C83 C84 H84 119.8 . . ?
C84 C83 H83 119.9 . . ?
C82 C83 C84 120.2(17) . . ?
C82 C83 H83 119.9 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.0(18) . . ?
C87 C88 H88 120.0 . . ?
N11 C55 C56 116.8(16) . . ?
N11 C55 C54 116.7(19) . . ?
C54 C55 C56 126.0(19) . . ?
C81 C82 H82 120.4 . . ?
C83 C82 C81 119(2) . . ?
C83 C82 H82 120.4 . . ?
N11 C51 H51 117.2 . . ?
N11 C51 C52 126(2) . . ?
C52 C51 H51 117.2 . . ?
C44 C45 N9 120.0 . . ?
C46 C45 C44 129.0(8) . . ?
C46 C45 N9 111.0(8) . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 N9 120.0 . . ?
N9 C41 H41 120.0 . . ?
C45 N9 Ni2 118.1(6) . . ?
C41 N9 Ni2 121.9(6) . . ?
C41 N9 C45 120.0 . . ?
C56 C57 C58 119(2) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
N8 C36 C37 125.8(17) . . ?
N8 C36 C35 112.2(13) . . ?
C37 C36 C35 121.5(15) . . ?
C60 C59 C58 122.1(19) . . ?
C60 C59 H59 118.9 . . ?
C58 C59 H59 118.9 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 N10 120.0 . . ?
N10 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C45 C46 C47 121.1(8) . . ?
C45 C46 N10 118.9(8) . . ?
N10 C46 C47 120.0 . . ?
C50 N10 Ni2 125.1(7) . . ?
C50 N10 Ni0E 110.7(11) . . ?
C46 N10 Ni2 114.9(7) . . ?
C46 N10 C50 120.0 . . ?
C46 N10 Ni0E 127.4(9) . . ?
C53 C54 C55 120.3(19) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C39 C38 H38 120.6 . . ?
C37 C38 C39 119(2) . . ?
C37 C38 H38 120.6 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 119(2) . . ?
C38 C37 H37 120.6 . . ?
C53 C52 C51 120(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 124.4(10) . . ?
C34 C35 N7 120.0 . . ?
N7 C35 C36 115.5(10) . . ?
C35 N7 Ni2 112.0(7) . . ?
C31 N7 Ni2 127.2(7) . . ?
C31 N7 C35 120.0 . . ?
N7 C31 C32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
S18 In S19A 92.3(13) . . ?
S9 In S18 124.8(11) . . ?
S9 In S20A 119.3(18) . . ?
S9 In S19A 120.5(8) . . ?
S20A In S18 98.1(10) . . ?
S20A In S19A 94.8(14) . . ?
S8 In3 S6 104.6(9) . . ?
S8 In3 S3 110.2(6) . . ?
S7 In3 S6 106.4(4) . . ?
S7 In3 S8 123.0(10) . . ?
S7 In3 S3 114.0(7) . . ?
S3 In3 S6 93.9(8) . . ?
S6 In4 S10 115.3(3) . . ?
S6 In4 S5 99.8(5) . . ?
S10 In4 S5 99.7(9) . . ?
S4 In4 S6 125.0(11) . . ?
S4 In4 S10 111.2(3) . . ?
S4 In4 S5 99.8(5) . . ?
N11 Ni0E N12 97.3(17) . . ?
N11 Ni0E N8 164.5(15) . . ?
N11 Ni0E N10 104.7(9) . . ?
N12 Ni0E N8 88.7(8) . . ?
N12 Ni0E N10 126.5(10) . . ?
N10 Ni0E N8 82.7(10) . . ?
S11 In11 S12 92.9(6) . . ?
S13 In11 S11 110.1(5) . . ?
S13 In11 S12 100.3(5) . . ?
S5 In11 S11 125.0(4) . . ?
S5 In11 S13 120.3(7) . . ?
S5 In11 S12 98.3(3) . . ?
In1 S1A H1AA 109.5 . . ?
In S20A H20B 109.5 . . ?
In10 S19A In 99.4(4) . . ?

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
Ni3 N15 C75 C74 -176.4(8) . . . . ?
Ni3 N15 C75 C76 3.5(11) . . . . ?
Ni3 N15 C71 C72 177.0(9) . . . . ?
Ni3 N14 C70 C69 176.2(8) . . . . ?
Ni3 N14 C66 C65 1.9(11) . . . . ?
Ni3 N14 C66 C67 -177.1(8) . . . . ?
Ni3 N16 C76 C75 -4.5(12) . . . . ?
Ni3 N16 C76 C77 171.7(9) . . . . ?
Ni3 N16 C80 C79 -173.9(10) . . . . ?
Ni3 N13 C65 C66 -1.4(12) . . . . ?
Ni3 N13 C65 C64 179.2(9) . . . . ?
Ni3 N13 C61 C62 -177.5(10) . . . . ?
Ni3 N18 C90 C89 -178.3(10) . . . . ?
Ni3 N18 C86 C85 2.2(13) . . . . ?
Ni3 N18 C86 C87 -179.5(12) . . . . ?
Ni3 N17 C85 C86 -5.5(14) . . . . ?
Ni3 N17 C85 C84 173.7(10) . . . . ?
Ni3 N17 C81 C82 -174.6(13) . . . . ?
Ni1 N1 C1 C2 174.4(9) . . . . ?
Ni1 N1 C5 C6 6.6(11) . . . . ?
Ni1 N1 C5 C4 -173.9(9) . . . . ?
Ni1 N6 C26 C25 0.5(11) . . . . ?
Ni1 N6 C26 C27 179.6(10) . . . . ?
Ni1 N6 C30 C29 -178.5(13) . . . . ?
Ni1 N5 C25 C26 -15.4(12) . . . . ?
Ni1 N5 C25 C24 167.3(8) . . . . ?
Ni1 N5 C21 C22 -166.6(9) . . . . ?
Ni1 N2 C6 C5 -3.5(12) . . . . ?
Ni1 N2 C6 C7 179.5(9) . . . . ?
Ni1 N2 C10 C9 -178.5(9) . . . . ?
Ni1 N4 C20 C19 -174.5(6) . . . . ?
Ni1 N4 C16 C17 175.2(6) . . . . ?
Ni1 N4 C16 C15 -3.0(8) . . . . ?
Ni2 N11 C55 C56 6.2(19) . . . . ?
Ni2 N11 C55 C54 178.3(15) . . . . ?
Ni2 N11 C51 C52 178.7(17) . . . . ?
Ni2 N12 C56 C55 -19.0(18) . . . . ?
Ni2 N12 C56 C57 157.4(14) . . . . ?
Ni2 N12 C60 C59 -158.3(13) . . . . ?
Ni2 N8 C40 C39 -176.2(15) . . . . ?
Ni2 N8 C36 C37 176.6(17) . . . . ?
Ni2 N8 C36 C35 -11.1(18) . . . . ?
Ni2 N7 C31 C32 -169.3(10) . . . . ?
N1 C1 C2 C3 0.2(19) . . . . ?
N1 C5 C6 N2 -2.1(14) . . . . ?
N1 C5 C6 C7 174.8(10) . . . . ?
N1 C5 C4 C3 -1.8(18) . . . . ?
N15 C75 C74 C73 -1.6(17) . . . . ?
N15 C75 C76 N16 0.7(14) . . . . ?
N15 C75 C76 C77 -175.4(10) . . . . ?
N15 C71 C72 C73 -0.1(18) . . . . ?
N14 C70 C69 C68 0.6(18) . . . . ?
N14 C66 C67 C68 0.2(16) . . . . ?
N6 C26 C27 C28 -1(2) . . . . ?
N6 C30 C29 C28 0(3) . . . . ?
N5 C25 C26 N6 10.0(13) . . . . ?
N5 C25 C26 C27 -169.1(11) . . . . ?
N5 C25 C24 C23 1.5(16) . . . . ?
N16 C76 C77 C78 4.0(18) . . . . ?
N16 C80 C79 C78 1(2) . . . . ?
N13 C65 C66 N14 -0.4(14) . . . . ?
N13 C65 C66 C67 178.7(10) . . . . ?
N13 C65 C64 C63 -2.5(18) . . . . ?
N13 C61 C62 C63 0(2) . . . . ?
N2 C6 C7 C8 -0.5(19) . . . . ?
N2 C10 C9 C8 -1(2) . . . . ?
N18 C90 C89 C88 -5(2) . . . . ?
N18 C86 C87 C88 1(3) . . . . ?
N17 C85 C86 N18 2.2(16) . . . . ?
N17 C85 C86 C87 -176.0(14) . . . . ?
N17 C85 C84 C83 4(2) . . . . ?
N17 C81 C82 C83 -1(3) . . . . ?
C75 N15 C71 C72 0.0(17) . . . . ?
C75 C74 C73 C72 1.6(19) . . . . ?
C75 C76 C77 C78 179.9(11) . . . . ?
C1 N1 C5 C6 -176.4(9) . . . . ?
C1 N1 C5 C4 3.1(15) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C5 N1 C1 C2 -2.3(16) . . . . ?
C5 C6 C7 C8 -177.3(12) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
N4 C20 C19 C18 0.0 . . . . ?
N4 C16 C15 C14 -174.4(5) . . . . ?
N4 C16 C15 N3 0.6(10) . . . . ?
C20 N4 C16 C17 0.0 . . . . ?
C20 N4 C16 C15 -178.2(9) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 N4 0.0 . . . . ?
C18 C17 C16 C15 178.1(10) . . . . ?
C17 C16 C15 C14 7.5(10) . . . . ?
C17 C16 C15 N3 -177.5(5) . . . . ?
C16 N4 C20 C19 0.0 . . . . ?
C16 C15 C14 C13 174.8(10) . . . . ?
C16 C15 N3 Ni1 2.1(8) . . . . ?
C16 C15 N3 C11 -175.3(9) . . . . ?
C6 N2 C10 C9 1.2(18) . . . . ?
C6 C5 C4 C3 177.6(12) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C74 C75 C76 N16 -179.4(10) . . . . ?
C74 C75 C76 C77 4.5(17) . . . . ?
C65 N13 C61 C62 -1.2(19) . . . . ?
C65 C66 C67 C68 -178.8(11) . . . . ?
C65 C64 C63 C62 1(2) . . . . ?
C25 N5 C21 C22 2.0(17) . . . . ?
C25 C26 C27 C28 177.6(12) . . . . ?
C22 C23 C24 C25 1.0(16) . . . . ?
C21 N5 C25 C26 174.5(9) . . . . ?
C21 N5 C25 C24 -2.9(15) . . . . ?
C21 C22 C23 C24 -2.0(16) . . . . ?
N11 C55 C54 C53 8(3) . . . . ?
N11 C51 C52 C53 -3(4) . . . . ?
C23 C22 C21 N5 0.5(18) . . . . ?
C71 N15 C75 C74 0.8(15) . . . . ?
C71 N15 C75 C76 -179.2(9) . . . . ?
C71 C72 C73 C74 -0.7(19) . . . . ?
C70 N14 C66 C65 178.0(9) . . . . ?
C70 N14 C66 C67 -1.1(15) . . . . ?
C26 N6 C30 C29 -2(2) . . . . ?
C26 C25 C24 C23 -175.7(10) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
N12 C56 C55 N11 9(2) . . . . ?
N12 C56 C55 C54 -162.7(19) . . . . ?
N12 C56 C57 C58 -1(3) . . . . ?
N12 C60 C59 C58 3(3) . . . . ?
C90 N18 C86 C85 -177.8(11) . . . . ?
C90 N18 C86 C87 0.5(19) . . . . ?
C90 C89 C88 C87 6(3) . . . . ?
C66 N14 C70 C69 0.6(16) . . . . ?
C66 C65 C64 C63 178.1(12) . . . . ?
C69 C68 C67 C66 1.1(19) . . . . ?
C4 C5 C6 N2 178.5(11) . . . . ?
C4 C5 C6 C7 -4.7(18) . . . . ?
C24 C25 C26 N6 -172.7(10) . . . . ?
C24 C25 C26 C27 8.2(17) . . . . ?
N8 C36 C37 C38 -6(3) . . . . ?
N8 C36 C35 C34 -168.0(11) . . . . ?
N8 C36 C35 N7 15.9(17) . . . . ?
C76 N16 C80 C79 2.2(18) . . . . ?
C76 C75 C74 C73 178.5(11) . . . . ?
C64 C65 C66 N14 179.0(10) . . . . ?
C64 C65 C66 C67 -1.9(17) . . . . ?
C64 C63 C62 C61 0(2) . . . . ?
C85 N17 C81 C82 -1(2) . . . . ?
C85 C86 C87 C88 178.8(18) . . . . ?
C85 C84 C83 C82 -6(3) . . . . ?
C27 C28 C29 C30 1(3) . . . . ?
C67 C68 C69 C70 -1.5(19) . . . . ?
C10 N2 C6 C5 176.8(10) . . . . ?
C10 N2 C6 C7 -0.3(16) . . . . ?
C10 C9 C8 C7 1(2) . . . . ?
C86 N18 C90 C89 1.6(19) . . . . ?
C86 C85 C84 C83 -176.5(17) . . . . ?
C86 C87 C88 C89 -4(3) . . . . ?
C30 N6 C26 C25 -176.3(11) . . . . ?
C30 N6 C26 C27 2.8(17) . . . . ?
C81 N17 C85 C86 179.8(12) . . . . ?
C81 N17 C85 C84 -0.9(19) . . . . ?
C61 N13 C65 C66 -178.1(10) . . . . ?
C61 N13 C65 C64 2.5(17) . . . . ?
C80 N16 C76 C75 179.0(10) . . . . ?
C80 N16 C76 C77 -4.8(16) . . . . ?
C77 C78 C79 C80 -2(2) . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C15 N3 Ni1 177.4(5) . . . . ?
C14 C15 N3 C11 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C12 C11 N3 0.0 . . . . ?
C12 C11 N3 Ni1 -177.1(6) . . . . ?
C12 C11 N3 C15 0.0 . . . . ?
N3 C15 C14 C13 0.0 . . . . ?
C79 C78 C77 C76 0(2) . . . . ?
C56 N12 C60 C59 3(2) . . . . ?
C56 N12 Ni0E N11 4.0(16) . . . . ?
C56 N12 Ni0E N8 -161.7(11) . . . . ?
C56 N12 Ni0E N10 118(2) . . . . ?
C56 C55 C54 C53 180(2) . . . . ?
C60 N12 C56 C55 179.2(13) . . . . ?
C60 N12 C56 C57 -4(3) . . . . ?
C60 N12 Ni0E N11 177.3(14) . . . . ?
C60 N12 Ni0E N8 11.6(16) . . . . ?
C60 N12 Ni0E N10 -68(3) . . . . ?
C39 C38 C37 C36 1(3) . . . . ?
C40 N8 C36 C37 13(3) . . . . ?
C40 N8 C36 C35 -174.3(14) . . . . ?
C40 C39 C38 C37 -3(3) . . . . ?
C84 C85 C86 N18 -177.0(12) . . . . ?
C84 C85 C86 C87 5(2) . . . . ?
C84 C83 C82 C81 4(3) . . . . ?
C55 N11 C51 C52 10(3) . . . . ?
C55 N11 Ni0E N12 0.6(16) . . . . ?
C55 N11 Ni0E N8 113(4) . . . . ?
C55 N11 Ni0E N10 -130.2(15) . . . . ?
C55 C56 C57 C58 175.6(16) . . . . ?
C51 N11 C55 C56 176.4(18) . . . . ?
C51 N11 C55 C54 -11(3) . . . . ?
C51 N11 Ni0E N12 180(2) . . . . ?
C51 N11 Ni0E N8 -68(4) . . . . ?
C51 N11 Ni0E N10 49(3) . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C45 C46 N10 Ni2 1.3(11) . . . . ?
C45 C46 N10 C50 -179.1(11) . . . . ?
C45 C46 N10 Ni0E -16.4(17) . . . . ?
C44 C45 N9 Ni2 -178.1(8) . . . . ?
C44 C45 N9 C41 0.0 . . . . ?
C44 C45 C46 C47 -2.4(13) . . . . ?
C44 C45 C46 N10 176.6(7) . . . . ?
C44 C43 C42 C41 0.0 . . . . ?
C43 C42 C41 N9 0.0 . . . . ?
C42 C41 N9 Ni2 178.0(9) . . . . ?
C42 C41 N9 C45 0.0 . . . . ?
N9 C45 C44 C43 0.0 . . . . ?
N9 C45 C46 C47 -179.4(7) . . . . ?
N9 C45 C46 N10 -0.3(11) . . . . ?
C57 C56 C55 N11 -167.9(17) . . . . ?
C57 C56 C55 C54 21(3) . . . . ?
C57 C58 C59 C60 -7(3) . . . . ?
C36 N8 C40 C39 -16(3) . . . . ?
C36 C35 N7 Ni2 -12.9(12) . . . . ?
C36 C35 N7 C31 176.3(12) . . . . ?
C59 C58 C57 C56 6(3) . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C49 C50 N10 Ni2 179.6(9) . . . . ?
C49 C50 N10 C46 0.0 . . . . ?
C49 C50 N10 Ni0E -165.3(11) . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C48 C47 C46 C45 179.0(11) . . . . ?
C48 C47 C46 N10 0.0 . . . . ?
C47 C46 N10 Ni2 -179.6(8) . . . . ?
C47 C46 N10 C50 0.0 . . . . ?
C47 C46 N10 Ni0E 162.7(15) . . . . ?
C46 C45 C44 C43 -176.7(13) . . . . ?
C46 C45 N9 Ni2 -0.9(10) . . . . ?
C46 C45 N9 C41 177.2(11) . . . . ?
N10 C50 C49 C48 0.0 . . . . ?
C54 C53 C52 C51 0(4) . . . . ?
C38 C39 C40 N8 11(3) . . . . ?
C37 C36 C35 C34 5(2) . . . . ?
C37 C36 C35 N7 -171.5(16) . . . . ?
C52 C53 C54 C55 -2(4) . . . . ?
C34 C35 N7 Ni2 170.8(9) . . . . ?
C34 C35 N7 C31 0.0 . . . . ?
C35 C36 C37 C38 -178.1(18) . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C35 N7 C31 C32 0.0 . . . . ?
N7 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C33 C34 C35 C36 -176.0(13) . . . . ?
C33 C34 C35 N7 0.0 . . . . ?
Ni0E N11 C55 C56 -4.5(19) . . . . ?
Ni0E N11 C55 C54 167.6(17) . . . . ?
Ni0E N11 C51 C52 -169(2) . . . . ?
Ni0E N12 C56 C55 -6.9(18) . . . . ?
Ni0E N12 C56 C57 169.4(16) . . . . ?
Ni0E N12 C60 C59 -169.0(15) . . . . ?
Ni0E N8 C40 C39 168.2(16) . . . . ?
Ni0E N8 C36 C37 -170.3(17) . . . . ?
Ni0E N8 C36 C35 2.0(19) . . . . ?

_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 0.220 -0.159 0.220 331.6 77.0 ?
2 0.000 0.000 0.500 472.1 74.8 ?
3 -0.220 0.159 0.780 331.6 82.7 ?
4 0.000 0.500 0.000 472.1 74.8 ?
5 -0.220 0.341 0.280 331.6 72.5 ?
6 0.220 0.659 0.720 331.6 87.2 ?
7 0.466 0.664 0.006 9.9 0.0 ?
8 0.466 0.836 0.506 9.9 0.0 ?
9 0.534 0.164 0.494 9.9 0.0 ?
10 0.534 0.336 -0.006 9.9 0.0 ?

_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
;
# start Validation Reply Form
_vrf_PLAT342_a                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02057 Ang.  
RESPONSE: . This problem reflects the accuracy of the C-C bond, which is usually 
determined by the crystal itself and will not affect the correctness of the 
structure.
;
# end Validation Reply Form
