#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:20:51 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178946 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/75/4117541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4117541
loop_
_publ_author_name
'Tao Wu'
'Xianhui Bu'
'Puhong Liao'
'Le Wang'
'Shou-Tian Zheng'
'Richard Ma'
'Pingyun Feng'
_publ_section_title
;
 Superbase Route to Supertetrahedral Chalcogenide Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3619
_journal_page_last               3622
_journal_paper_doi               10.1021/ja210039u
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C30 H45 Cd4 In16 N8 S31'
_chemical_formula_sum            'C30 H45 Cd4 In16 N8 S31'
_chemical_formula_weight         3798.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.526(2)
_cell_angle_beta                 99.634(2)
_cell_angle_gamma                98.379(2)
_cell_formula_units_Z            2
_cell_length_a                   17.5175(5)
_cell_length_b                   17.6943(5)
_cell_length_c                   23.4522(7)
_cell_measurement_temperature    150(2)
_cell_volume                     6725.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19220
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    3.801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       block
_exptl_crystal_F_000             3506
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.829
_refine_diff_density_min         -2.118
_refine_diff_density_rms         0.432
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         12516
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+400.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3085
_refine_ls_wR_factor_ref         0.3776
_reflns_number_gt                6665
_reflns_number_total             12516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja210039u_si_002_8.cif
_cod_data_source_block           SCIF-10
_cod_original_cell_volume        6725.4(3)
_cod_database_code               4117541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.65976(9) 0.10551(10) 0.35392(8) 0.0597(6) Uani 1 1 d .
Cd2 Cd 0.79680(9) 0.29089(9) 0.32897(7) 0.0556(5) Uani 1 1 d .
Cd3 Cd 0.63215(9) 0.13819(9) 0.18822(8) 0.0543(5) Uani 1 1 d .
Cd4 Cd 0.57156(8) 0.29239(8) 0.32544(7) 0.0458(5) Uani 1 1 d .
In1 In 0.93537(8) -0.03530(8) 0.21946(7) 0.0467(5) Uani 1 1 d .
In2 In 0.88769(7) 0.10582(8) 0.35621(6) 0.0385(4) Uani 1 1 d .
In3 In 0.71960(7) -0.04763(8) 0.21601(6) 0.0361(4) Uani 1 1 d .
In4 In 0.85840(7) 0.14064(8) 0.19103(6) 0.0381(4) Uani 1 1 d .
In5 In 0.82695(7) 0.25649(8) 0.49165(6) 0.0386(4) Uani 1 1 d .
In6 In 0.49334(7) -0.04468(8) 0.21531(6) 0.0358(4) Uani 1 1 d .
In7 In 0.77662(8) 0.32577(8) 0.16883(6) 0.0380(4) Uani 1 1 d .
In8 In 0.76107(9) 0.40166(9) 0.61403(7) 0.0535(5) Uani 1 1 d .
In9 In 0.59807(7) 0.25823(8) 0.48993(6) 0.0406(5) Uani 1 1 d .
In10 In 0.43231(7) 0.11350(8) 0.35217(6) 0.0392(5) Uani 1 1 d .
In11 In 0.28462(7) -0.02950(8) 0.21556(7) 0.0436(5) Uani 1 1 d .
In12 In 0.73538(8) 0.44629(8) 0.46542(7) 0.0448(5) Uani 1 1 d .
In13 In 0.40386(7) 0.14168(8) 0.18435(6) 0.0389(4) Uani 1 1 d .
In14 In 0.70949(8) 0.47996(8) 0.30534(7) 0.0426(5) Uani 1 1 d .
In15 In 0.54327(8) 0.32454(8) 0.16198(6) 0.0399(4) Uani 1 1 d .
In16 In 0.68507(9) 0.49458(8) 0.14714(7) 0.0484(5) Uani 1 1 d .
S1 S 0.9826(3) 0.0188(3) 0.3289(3) 0.0616(19) Uani 1 1 d .
S2 S 0.8118(3) -0.1343(3) 0.1824(3) 0.057(2) Uani 1 1 d .
S3 S 0.9556(3) 0.0591(3) 0.1639(3) 0.0629(18) Uani 1 1 d .
S4 S 0.9237(3) 0.1746(3) 0.4654(2) 0.0458(17) Uani 1 1 d .
S5 S 0.7555(3) 0.0154(3) 0.3284(2) 0.0403(16) Uani 1 1 d .
S6 S 0.5872(3) -0.1307(3) 0.1904(3) 0.0474(18) Uani 1 1 d .
S7 S 0.8972(3) 0.2082(3) 0.3026(2) 0.0407(16) Uani 1 1 d .
S8 S 0.7259(3) 0.0488(3) 0.1573(2) 0.0375(15) Uani 1 1 d .
S9 S 0.8696(3) 0.2412(3) 0.1398(2) 0.0433(16) Uani 1 1 d .
S10 S 0.8652(3) 0.3248(3) 0.6006(3) 0.057(2) Uani 1 1 d .
S11 S 0.6932(3) 0.1692(3) 0.4651(2) 0.0392(16) Uani 1 1 d .
S12 S 0.5243(3) 0.0212(3) 0.3278(2) 0.0371(16) Uani 1 1 d .
S13 S 0.3622(3) -0.1313(3) 0.1884(3) 0.0513(19) Uani 1 1 d .
S14 S 0.8331(3) 0.3616(3) 0.4401(2) 0.0382(16) Uani 1 1 d .
S15 S 0.6652(3) 0.2043(3) 0.2989(2) 0.0364(16) Uani 1 1 d .
S16 S 0.4980(2) 0.0527(3) 0.1570(2) 0.0361(16) Uani 1 1 d .
S17 S 0.8108(3) 0.3977(3) 0.2805(2) 0.0389(16) Uani 1 1 d .
S18 S 0.6411(3) 0.2402(3) 0.1347(2) 0.0363(15) Uani 1 1 d .
S19 S 0.4633(3) 0.1816(3) 0.4617(2) 0.0498(18) Uani 1 1 d .
S20 S 0.2973(3) 0.0378(3) 0.3230(3) 0.0576(19) Uani 1 1 d .
S21 S 0.6016(3) 0.3613(3) 0.4367(2) 0.0432(17) Uani 1 1 d .
S22 S 0.4332(3) 0.2144(3) 0.2969(2) 0.0417(16) Uani 1 1 d .
S23 S 0.2713(3) 0.0578(3) 0.1530(3) 0.0483(18) Uani 1 1 d .
S24 S 0.7403(3) 0.5483(3) 0.4140(2) 0.0548(19) Uani 1 1 d .
S25 S 0.5726(3) 0.3978(3) 0.2742(2) 0.0404(16) Uani 1 1 d .
S26 S 0.4117(3) 0.2383(3) 0.1286(3) 0.0590(19) Uani 1 1 d .
S27 S 0.7137(3) 0.5807(3) 0.2538(2) 0.0540(19) Uani 1 1 d .
S28 S 0.6292(3) 0.3260(3) 0.6006(3) 0.057(2) Uani 1 1 d .
S29 S 0.5480(3) 0.4227(3) 0.1071(3) 0.0603(19) Uani 1 1 d .
S30 S 0.7902(3) 0.4270(3) 0.1171(3) 0.0553(18) Uani 1 1 d .
S31 S 0.7669(3) 0.5143(3) 0.5745(3) 0.060(2) Uani 1 1 d .
N1 N 0.1601(9) -0.0945(8) 0.1973(6) 0.042(5) Uani 1 1 d .
N2 N 0.0293(7) -0.0982(9) 0.1934(6) 0.036(5) Uani 1 1 d .
C1 C 0.1058(11) -0.0572(10) 0.2154(8) 0.038(6) Uani 1 1 d .
H1 H 0.1187 -0.0037 0.2427 0.046 Uiso 1 1 calc R
C2 C 0.0351(9) -0.1703(10) 0.1564(8) 0.036(6) Uani 1 1 d .
C3 C -0.0246(11) -0.2300(10) 0.1145(10) 0.051(8) Uani 1 1 d .
H3 H -0.0790 -0.2280 0.1113 0.061 Uiso 1 1 calc R
C4 C 0.0001(14) -0.2907(14) 0.0789(12) 0.083(10) Uani 1 1 d .
C5 C 0.0810(13) -0.2946(14) 0.0786(12) 0.077(10) Uani 1 1 d .
C6 C 0.1389(11) -0.2323(10) 0.1147(8) 0.043(7) Uani 1 1 d .
H6 H 0.1931 -0.2314 0.1144 0.051 Uiso 1 1 calc R
C7 C 0.1142(12) -0.1711(10) 0.1515(12) 0.066(8) Uani 1 1 d .
C8 C -0.0588(15) -0.3626(16) 0.0303(14) 0.110(13) Uani 1 1 d .
H8A H -0.0503 -0.4128 0.0377 0.165 Uiso 1 1 calc R
H8B H -0.0506 -0.3642 -0.0103 0.165 Uiso 1 1 calc R
H8C H -0.1131 -0.3564 0.0325 0.165 Uiso 1 1 calc R
C9 C 0.093(2) -0.360(2) 0.0211(17) 0.156(15) Uiso 1 1 d .
H9A H 0.0569 -0.3589 -0.0154 0.234 Uiso 1 1 calc R
H9B H 0.0816 -0.4130 0.0261 0.234 Uiso 1 1 calc R
H9C H 0.1477 -0.3476 0.0169 0.234 Uiso 1 1 calc R
N11 N 0.68407(13) 0.58344(8) 0.09789(5) 0.098(3) Uiso 1 1 d D
N12 N 0.66507(10) 0.61290(6) 0.00629(4) 0.098(3) Uiso 1 1 d D
C11 C 0.66529(10) 0.66113(8) 0.12807(7) 0.098(3) Uiso 1 1 d D
H11A H 0.6395 0.6568 0.1618 0.117 Uiso 1 1 calc R
H11B H 0.7145 0.7029 0.1454 0.117 Uiso 1 1 calc R
C12 C 0.61277(10) 0.68355(12) 0.08380(5) 0.098(3) Uiso 1 1 d D
H12A H 0.5618 0.6443 0.0709 0.117 Uiso 1 1 calc R
H12B H 0.6021 0.7368 0.1045 0.117 Uiso 1 1 calc R
C13 C 0.63976(10) 0.68789(8) 0.02942(6) 0.098(3) Uiso 1 1 d D
H13A H 0.5963 0.6935 -0.0011 0.117 Uiso 1 1 calc R
H13B H 0.6843 0.7343 0.0394 0.117 Uiso 1 1 calc R
C14 C 0.66821(19) 0.58779(6) -0.05758(5) 0.098(3) Uiso 1 1 d D
H14A H 0.7152 0.6176 -0.0659 0.117 Uiso 1 1 calc R
H14B H 0.6194 0.5900 -0.0847 0.117 Uiso 1 1 calc R
C15 C 0.6748(2) 0.50420(7) -0.05928(6) 0.098(3) Uiso 1 1 d D
H15A H 0.7088 0.4849 -0.0878 0.117 Uiso 1 1 calc R
H15B H 0.6216 0.4691 -0.0760 0.117 Uiso 1 1 calc R
C16 C 0.70807(11) 0.49456(9) 0.00158(5) 0.098(3) Uiso 1 1 d D
H16A H 0.6824 0.4434 0.0058 0.117 Uiso 1 1 calc R
H16B H 0.7661 0.4992 0.0093 0.117 Uiso 1 1 calc R
C17 C 0.68447(13) 0.56636(7) 0.04091(4) 0.098(3) Uiso 1 1 d D
N21 N 0.80118(7) 0.44559(8) 0.71818(8) 0.153(5) Uiso 1 1 d D
N22 N 0.90918(6) 0.51473(8) 0.80122(4) 0.153(5) Uiso 1 1 d D
C21 C 0.75754(9) 0.38668(10) 0.74045(6) 0.153(5) Uiso 1 1 d D
H21A H 0.7086 0.4023 0.7515 0.183 Uiso 1 1 calc R
H21B H 0.7446 0.3317 0.7107 0.183 Uiso 1 1 calc R
C22 C 0.81755(11) 0.39408(9) 0.79356(8) 0.153(5) Uiso 1 1 d D
H22A H 0.7905 0.3695 0.8198 0.183 Uiso 1 1 calc R
H22B H 0.8544 0.3594 0.7789 0.183 Uiso 1 1 calc R
C23 C 0.86614(11) 0.47052(9) 0.83320(7) 0.153(5) Uiso 1 1 d D
H23A H 0.8319 0.5040 0.8538 0.183 Uiso 1 1 calc R
H23B H 0.9044 0.4606 0.8651 0.183 Uiso 1 1 calc R
C24 C 0.98360(9) 0.57260(10) 0.82378(5) 0.153(5) Uiso 1 1 d D
H24A H 1.0280 0.5481 0.8368 0.183 Uiso 1 1 calc R
H24B H 0.9809 0.6199 0.8577 0.183 Uiso 1 1 calc R
C25 C 0.98911(10) 0.59329(14) 0.76709(5) 0.153(5) Uiso 1 1 d D
H25A H 1.0391 0.5826 0.7553 0.183 Uiso 1 1 calc R
H25B H 0.9893 0.6513 0.7746 0.183 Uiso 1 1 calc R
C26 C 0.91953(8) 0.54357(11) 0.71596(6) 0.153(5) Uiso 1 1 d D
H26A H 0.8900 0.5790 0.6993 0.183 Uiso 1 1 calc R
H26B H 0.9380 0.5078 0.6826 0.183 Uiso 1 1 calc R
C27 C 0.86787(7) 0.49483(11) 0.74320(5) 0.153(5) Uiso 1 1 d D
N31 N 0.9120(2) 0.72122(7) 0.36995(6) 0.164(12) Uiso 1 1 d D
N32 N 0.89351(11) 0.71085(6) 0.26274(4) 0.129(9) Uiso 1 1 d D
C31 C 0.92375(13) 0.80816(7) 0.40064(7) 0.156(15) Uiso 1 1 d D
H31A H 0.9014 0.8228 0.4374 0.188 Uiso 1 1 calc R
H31B H 0.9787 0.8382 0.4082 0.188 Uiso 1 1 calc R
C32 C 0.87236(16) 0.8076(2) 0.34515(4) 0.178(17) Uiso 1 1 d D
H32A H 0.8215 0.7761 0.3464 0.213 Uiso 1 1 calc R
H32B H 0.8651 0.8640 0.3556 0.213 Uiso 1 1 calc R
C33 C 0.86835(14) 0.78693(9) 0.28014(5) 0.089(8) Uiso 1 1 d D
H33A H 0.8136 0.7816 0.2578 0.107 Uiso 1 1 calc R
H33B H 0.9037 0.8289 0.2711 0.107 Uiso 1 1 calc R
C34 C 0.89233(10) 0.67587(9) 0.19864(5) 0.148(14) Uiso 1 1 d D
H34A H 0.9208 0.7124 0.1805 0.178 Uiso 1 1 calc R
H34B H 0.8394 0.6478 0.1727 0.178 Uiso 1 1 calc R
C35 C 0.94013(12) 0.62290(9) 0.22115(5) 0.118(11) Uiso 1 1 d D
H35A H 0.9963 0.6440 0.2230 0.141 Uiso 1 1 calc R
H35B H 0.9250 0.5688 0.1901 0.141 Uiso 1 1 calc R
C36 C 0.93489(12) 0.61222(7) 0.28232(5) 0.114(11) Uiso 1 1 d D
H36A H 0.8935 0.5652 0.2780 0.137 Uiso 1 1 calc R
H36B H 0.9862 0.6066 0.3041 0.137 Uiso 1 1 calc R
C37 C 0.91311(14) 0.69003(8) 0.31355(4) 0.054(6) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
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
S15 Cd1 S11 112.47(17) . .
S15 Cd1 S12 110.78(17) . .
S11 Cd1 S12 106.66(17) . .
S15 Cd1 S5 110.75(19) . .
S11 Cd1 S5 107.11(17) . .
S12 Cd1 S5 108.88(17) . .
S15 Cd2 S17 114.44(18) . .
S15 Cd2 S14 111.24(18) . .
S17 Cd2 S14 105.60(17) . .
S15 Cd2 S7 109.86(16) . .
S17 Cd2 S7 107.42(19) . .
S14 Cd2 S7 107.98(17) . .
S15 Cd3 S16 109.79(17) . .
S15 Cd3 S18 110.23(16) . .
S16 Cd3 S18 110.70(17) . .
S15 Cd3 S8 110.68(17) . .
S16 Cd3 S8 107.40(16) . .
S18 Cd3 S8 107.99(18) . .
S15 Cd4 S21 110.42(17) . .
S15 Cd4 S22 111.48(16) . .
S21 Cd4 S22 106.99(18) . .
S15 Cd4 S25 113.54(19) . .
S21 Cd4 S25 107.66(17) . .
S22 Cd4 S25 106.42(18) . .
N2 In1 S3 96.0(5) 1_655 .
N2 In1 S1 101.0(4) 1_655 .
S3 In1 S1 115.7(2) . .
N2 In1 S2 107.2(4) 1_655 .
S3 In1 S2 116.3(2) . .
S1 In1 S2 116.4(2) . .
S4 In2 S1 108.69(19) . .
S4 In2 S7 108.67(18) . .
S1 In2 S7 108.6(2) . .
S4 In2 S5 110.03(18) . .
S1 In2 S5 106.56(18) . .
S7 In2 S5 114.11(17) . .
S6 In3 S2 108.73(17) . .
S6 In3 S8 110.79(18) . .
S2 In3 S8 104.8(2) . .
S6 In3 S5 107.23(19) . .
S2 In3 S5 110.38(19) . .
S8 In3 S5 114.76(16) . .
S9 In4 S3 106.6(2) . .
S9 In4 S7 109.12(17) . .
S3 In4 S7 107.02(18) . .
S9 In4 S8 112.90(17) . .
S3 In4 S8 107.52(17) . .
S7 In4 S8 113.32(17) . .
S10 In5 S4 107.13(19) . .
S10 In5 S11 109.97(19) . .
S4 In5 S11 109.88(17) . .
S10 In5 S14 107.53(18) . .
S4 In5 S14 109.54(19) . .
S11 In5 S14 112.62(17) . .
S6 In6 S13 107.61(17) . .
S6 In6 S16 109.39(19) . .
S13 In6 S16 111.00(18) . .
S6 In6 S12 108.53(18) . .
S13 In6 S12 106.74(18) . .
S16 In6 S12 113.38(16) . .
S9 In7 S30 106.3(2) . .
S9 In7 S18 108.36(16) . .
S30 In7 S18 111.24(18) . .
S9 In7 S17 111.10(17) . .
S30 In7 S17 107.57(17) . .
S18 In7 S17 112.16(17) . .
N21 In8 S28 100.94(16) . .
N21 In8 S31 110.80(14) . .
S28 In8 S31 114.8(2) . .
N21 In8 S10 93.13(15) . .
S28 In8 S10 116.8(2) . .
S31 In8 S10 116.5(2) . .
S19 In9 S28 107.57(19) . .
S19 In9 S11 111.37(17) . .
S28 In9 S11 108.76(19) . .
S19 In9 S21 107.15(19) . .
S28 In9 S21 109.23(19) . .
S11 In9 S21 112.63(18) . .
S20 In10 S19 108.19(19) . .
S20 In10 S12 110.06(18) . .
S19 In10 S12 109.05(18) . .
S20 In10 S22 105.22(19) . .
S19 In10 S22 109.91(18) . .
S12 In10 S22 114.21(18) . .
N1 In11 S20 96.5(4) . .
N1 In11 S13 106.5(4) . .
S20 In11 S13 117.1(2) . .
N1 In11 S23 101.1(4) . .
S20 In11 S23 113.9(2) . .
S13 In11 S23 117.4(2) . .
S31 In12 S24 108.23(19) . .
S31 In12 S21 108.6(2) . .
S24 In12 S21 110.5(2) . .
S31 In12 S14 108.89(19) . .
S24 In12 S14 110.7(2) . .
S21 In12 S14 109.91(16) . .
S26 In13 S23 109.46(19) . .
S26 In13 S16 108.4(2) . .
S23 In13 S16 107.77(16) . .
S26 In13 S22 109.97(19) . .
S23 In13 S22 109.32(18) . .
S16 In13 S22 111.90(17) . .
S24 In14 S27 108.30(18) . .
S24 In14 S25 109.2(2) . .
S27 In14 S25 107.89(19) . .
S24 In14 S17 108.69(19) . .
S27 In14 S17 109.8(2) . .
S25 In14 S17 112.83(16) . .
S29 In15 S26 108.5(2) . .
S29 In15 S18 108.3(2) . .
S26 In15 S18 108.56(17) . .
S29 In15 S25 109.00(18) . .
S26 In15 S25 110.7(2) . .
S18 In15 S25 111.72(17) . .
N11 In16 S30 103.51(17) . .
N11 In16 S29 98.52(17) . .
S30 In16 S29 119.12(18) . .
N11 In16 S27 102.03(14) . .
S30 In16 S27 115.2(2) . .
S29 In16 S27 114.4(2) . .
In1 S1 In2 100.8(2) . .
In1 S2 In3 99.81(19) . .
In1 S3 In4 101.2(2) . .
In2 S4 In5 108.06(19) . .
In3 S5 In2 108.3(2) . .
In3 S5 Cd1 106.06(19) . .
In2 S5 Cd1 105.92(18) . .
In6 S6 In3 109.23(19) . .
In4 S7 In2 109.69(18) . .
In4 S7 Cd2 106.30(19) . .
In2 S7 Cd2 107.1(2) . .
In3 S8 In4 109.97(19) . .
In3 S8 Cd3 106.7(2) . .
In4 S8 Cd3 104.61(17) . .
In4 S9 In7 107.1(2) . .
In5 S10 In8 100.3(2) . .
Cd1 S11 In9 106.87(19) . .
Cd1 S11 In5 107.1(2) . .
In9 S11 In5 107.57(17) . .
In10 S12 Cd1 107.38(18) . .
In10 S12 In6 108.22(19) . .
Cd1 S12 In6 105.86(19) . .
In11 S13 In6 99.35(19) . .
In12 S14 Cd2 107.77(19) . .
In12 S14 In5 110.6(2) . .
Cd2 S14 In5 107.16(17) . .
Cd2 S15 Cd1 110.31(19) . .
Cd2 S15 Cd3 109.5(2) . .
Cd1 S15 Cd3 111.40(17) . .
Cd2 S15 Cd4 106.85(17) . .
Cd1 S15 Cd4 110.0(2) . .
Cd3 S15 Cd4 108.68(19) . .
Cd3 S16 In13 107.64(17) . .
Cd3 S16 In6 108.42(18) . .
In13 S16 In6 109.0(2) . .
Cd2 S17 In7 105.30(17) . .
Cd2 S17 In14 107.8(2) . .
In7 S17 In14 108.21(19) . .
Cd3 S18 In15 107.7(2) . .
Cd3 S18 In7 109.42(18) . .
In15 S18 In7 109.62(16) . .
In9 S19 In10 107.8(2) . .
In11 S20 In10 101.6(2) . .
In12 S21 Cd4 107.8(2) . .
In12 S21 In9 109.8(2) . .
Cd4 S21 In9 108.87(18) . .
Cd4 S22 In10 105.88(19) . .
Cd4 S22 In13 107.0(2) . .
In10 S22 In13 108.79(19) . .
In11 S23 In13 100.72(19) . .
In14 S24 In12 108.00(19) . .
In14 S25 Cd4 106.98(19) . .
In14 S25 In15 108.7(2) . .
Cd4 S25 In15 106.17(17) . .
In13 S26 In15 109.4(2) . .
In14 S27 In16 100.57(18) . .
In8 S28 In9 100.1(2) . .
In15 S29 In16 100.5(2) . .
In16 S30 In7 99.1(2) . .
In8 S31 In12 101.6(2) . .
C1 N1 C7 103.4(14) . .
C1 N1 In11 121.1(10) . .
C7 N1 In11 132.8(13) . .
C2 N2 C1 104.0(13) . .
C2 N2 In1 137.7(10) . 1_455
C1 N2 In1 118.2(11) . 1_455
N1 C1 N2 117.0(14) . .
N2 C2 C3 128.4(16) . .
N2 C2 C7 110.7(13) . .
C3 C2 C7 118.8(17) . .
C4 C3 C2 114.9(18) . .
C3 C4 C5 125.2(19) . .
C3 C4 C8 121(2) . .
C5 C4 C8 113(2) . .
C6 C5 C4 120(2) . .
C6 C5 C9 123(2) . .
C4 C5 C9 114(2) . .
C5 C6 C7 115.3(19) . .
C6 C7 C2 125.2(16) . .
C6 C7 N1 130.4(18) . .
C2 C7 N1 104.2(16) . .
C17 N11 C11 117.49(14) . .
C17 N11 In16 123.53(11) . .
C11 N11 In16 117.71(11) . .
C17 N12 C13 123.28(11) . .
C17 N12 C14 119.84(11) . .
C13 N12 C14 116.88(11) . .
C12 C11 N11 109.03(13) . .
C13 C12 C11 117.01(16) . .
N12 C13 C12 105.31(13) . .
N12 C14 C15 93.63(11) . .
C14 C15 C16 115.34(11) . .
C17 C16 C15 97.03(12) . .
N11 C17 N12 124.64(13) . .
N11 C17 C16 127.39(13) . .
N12 C17 C16 107.95(10) . .
C27 N21 C21 129.62(16) . .
C27 N21 In8 119.01(12) . .
C21 N21 In8 106.97(9) . .
C27 N22 C23 108.78(11) . .
C27 N22 C24 122.07(11) . .
C23 N22 C24 129.14(11) . .
C22 C21 N21 98.15(13) . .
C23 C22 C21 123.20(15) . .
N22 C23 C22 113.25(14) . .
N22 C24 C25 98.71(11) . .
C24 C25 C26 110.00(14) . .
C27 C26 C25 106.38(12) . .
N21 C27 N22 127.90(15) . .
N21 C27 C26 129.36(13) . .
N22 C27 C26 102.74(10) . .
C37 N31 C31 123.81(15) . .
C37 N31 C32 85.81(12) . .
C31 N31 C32 47.43(11) . .
C37 N32 C33 107.92(10) . .
C37 N32 C34 135.58(13) . .
C33 N32 C34 116.49(11) . .
C37 N32 C35 87.14(10) . .
C33 N32 C35 161.96(12) . .
C34 N32 C35 49.27(7) . .
C32 C31 N31 84.4(2) . .
C33 C32 C31 140.3(2) . .
C33 C32 N31 105.8(2) . .
C31 C32 N31 48.21(12) . .
N32 C33 C32 105.93(19) . .
N32 C34 C35 83.27(10) . .
C34 C35 C36 118.75(15) . .
C34 C35 N32 47.47(7) . .
C36 C35 N32 74.17(9) . .
C37 C36 C35 100.49(11) . .
N31 C37 N32 134.53(16) . .
N31 C37 C36 129.44(14) . .
N32 C37 C36 95.98(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 S15 2.450(6) .
Cd1 S11 2.457(5) .
Cd1 S12 2.489(5) .
Cd1 S5 2.506(5) .
Cd2 S15 2.444(4) .
Cd2 S17 2.471(6) .
Cd2 S14 2.474(5) .
Cd2 S7 2.494(5) .
Cd3 S15 2.452(5) .
Cd3 S16 2.471(4) .
Cd3 S18 2.476(6) .
Cd3 S8 2.496(5) .
Cd4 S15 2.458(5) .
Cd4 S21 2.473(5) .
Cd4 S22 2.486(5) .
Cd4 S25 2.489(6) .
In1 N2 2.192(14) 1_655
In1 S3 2.415(7) .
In1 S1 2.418(6) .
In1 S2 2.431(5) .
In2 S4 2.429(5) .
In2 S1 2.467(6) .
In2 S7 2.483(6) .
In2 S5 2.484(5) .
In3 S6 2.438(5) .
In3 S2 2.458(6) .
In3 S8 2.480(6) .
In3 S5 2.481(5) .
In4 S9 2.417(6) .
In4 S3 2.438(6) .
In4 S7 2.475(5) .
In4 S8 2.491(4) .
In5 S10 2.423(6) .
In5 S4 2.431(5) .
In5 S11 2.484(5) .
In5 S14 2.489(6) .
In6 S6 2.430(5) .
In6 S13 2.443(5) .
In6 S16 2.488(6) .
In6 S12 2.490(5) .
In7 S9 2.420(5) .
In7 S30 2.437(6) .
In7 S18 2.489(4) .
In7 S17 2.490(5) .
In8 N21 2.291(2) .
In8 S28 2.417(6) .
In8 S31 2.422(7) .
In8 S10 2.439(6) .
In9 S19 2.426(5) .
In9 S28 2.458(6) .
In9 S11 2.483(5) .
In9 S21 2.486(6) .
In10 S20 2.423(5) .
In10 S19 2.434(5) .
In10 S12 2.476(5) .
In10 S22 2.488(6) .
In11 N1 2.223(15) .
In11 S20 2.418(6) .
In11 S13 2.418(6) .
In11 S23 2.423(6) .
In12 S31 2.425(6) .
In12 S24 2.439(6) .
In12 S21 2.464(5) .
In12 S14 2.473(5) .
In13 S26 2.432(7) .
In13 S23 2.436(5) .
In13 S16 2.478(5) .
In13 S22 2.511(5) .
In14 S24 2.418(5) .
In14 S27 2.422(6) .
In14 S25 2.489(5) .
In14 S17 2.494(5) .
In15 S29 2.437(6) .
In15 S26 2.438(5) .
In15 S18 2.479(5) .
In15 S25 2.506(5) .
In16 N11 2.200(2) .
In16 S30 2.432(6) .
In16 S29 2.438(5) .
In16 S27 2.453(5) .
N1 C1 1.29(2) .
N1 C7 1.48(2) .
N2 C2 1.35(2) .
N2 C1 1.36(2) .
N2 In1 2.192(14) 1_455
C2 C3 1.39(2) .
C2 C7 1.41(3) .
C3 C4 1.34(3) .
C4 C5 1.43(3) .
C4 C8 1.54(3) .
C5 C6 1.35(3) .
C5 C9 1.57(4) .
C6 C7 1.35(3) .
N11 C17 1.2849(13) .
N11 C11 1.4680(15) .
N12 C17 1.3500(14) .
N12 C13 1.4470(15) .
N12 C14 1.4490(14) .
C11 C12 1.4501(16) .
C12 C13 1.4501(16) .
C14 C15 1.4900(15) .
C15 C16 1.5150(15) .
C16 C17 1.4999(15) .
N21 C27 1.2850(13) .
N21 C21 1.4680(16) .
N22 C27 1.3500(12) .
N22 C23 1.4471(16) .
N22 C24 1.4491(14) .
C21 C22 1.4501(16) .
C22 C23 1.4500(15) .
C24 C25 1.4900(16) .
C25 C26 1.5151(14) .
C26 C27 1.5001(16) .
N31 C37 1.2850(14) .
N31 C31 1.4681(14) .
N31 C32 1.959(4) .
N32 C37 1.3501(13) .
N32 C33 1.4469(16) .
N32 C34 1.4491(12) .
N32 C35 1.953(2) .
C31 C32 1.4501(17) .
C32 C33 1.4499(14) .
C34 C35 1.4901(16) .
C35 C36 1.5150(15) .
C36 C37 1.5001(16) .
