#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:18:54 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045940.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_7045940
loop_
_publ_author_name
'Yang, Dan-Dan'
'Li, Wei'
'Xiong, Wei-Wei'
'Li, Jian-Rong'
'Huang, Xiao-Ying'
_publ_section_title
;
 Ionothermal synthesis of discrete supertetrahedral Tn (n = 4, 5) clusters
 with tunable components, band gaps, and fluorescence properties.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5977
_journal_page_last               5984
_journal_paper_doi               10.1039/c8dt00524a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'Cd4 In16 S35, C53 H137 N15 O6'
_chemical_formula_sum            'C53 H137 Cd4 In16 N15 O6 S35'
_chemical_formula_weight         4489.59
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-15 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   20.945(3)
_cell_length_b                   20.945(3)
_cell_length_c                   36.312(7)
_cell_measurement_reflns_used    35594
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0227
_cell_volume                     13796(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku MM007'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            104280
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.509
_exptl_absorpt_coefficient_mu    3.787
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8576
_exptl_crystal_size_max          0.1700
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1400
_refine_diff_density_max         2.022
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         10701
_refine_ls_number_restraints     2275
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0692
_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)+(0.0200P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10248
_reflns_number_total             10701
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00524a2.cif
_cod_data_source_block           x_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045938--7045940.cif.
;
_cod_original_cell_volume        13796(5)
_cod_database_code               7045940
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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
Cd1 Cd 0.333333 0.666667 0.63929(3) 0.0426(2) Uani 1 3 d S T P . .
Cd2 Cd 0.41615(3) 0.62079(3) 0.54910(2) 0.04048(13) Uani 1 1 d . . . . .
In1 In 0.333333 0.666667 0.37602(3) 0.0516(3) Uani 1 3 d S T P . .
In2 In 0.46043(3) 0.74750(3) 0.45984(2) 0.04203(13) Uani 1 1 d . . . . .
In3 In 0.24432(3) 0.41420(3) 0.54948(2) 0.04395(14) Uani 1 1 d . . . . .
In4 In 0.37166(3) 0.49748(3) 0.63975(2) 0.04555(14) Uani 1 1 d . . . . .
In5 In 0.16214(3) 0.45936(3) 0.64089(2) 0.04674(15) Uani 1 1 d . . . . .
In6 In 0.20481(4) 0.30221(3) 0.63737(2) 0.05518(17) Uani 1 1 d . . . . .
S1 S 0.333333 0.666667 0.30759(13) 0.0985(19) Uani 1 3 d S T P . .
S2 S 0.46266(13) 0.75125(13) 0.39254(6) 0.0524(5) Uani 1 1 d . . . . .
S3 S 0.58566(11) 0.82308(11) 0.48254(6) 0.0451(4) Uani 1 1 d . . . . .
S4 S 0.41716(11) 0.61845(11) 0.47968(5) 0.0419(4) Uani 1 1 d . . . . .
S5 S 0.37393(11) 0.49180(11) 0.57141(6) 0.0437(4) Uani 1 1 d . . . . .
S6 S 0.333333 0.666667 0.57103(9) 0.0394(7) Uani 1 3 d S T P . .
S7 S 0.20267(14) 0.28919(12) 0.57062(7) 0.0550(5) Uani 1 1 d . . . . .
S8 S 0.15982(11) 0.45570(11) 0.57288(6) 0.0439(4) Uani 1 1 d . . . . .
S9 S 0.49592(13) 0.57742(13) 0.66318(7) 0.0563(6) Uani 1 1 d . . . . .
S10 S 0.28920(12) 0.53977(12) 0.66554(6) 0.0464(5) Uani 1 1 d . . . . .
S11 S 0.32991(13) 0.37408(13) 0.66388(7) 0.0545(5) Uani 1 1 d . . . . .
S12 S 0.11797(13) 0.33556(13) 0.66455(7) 0.0575(6) Uani 1 1 d . . . . .
S13 S 0.1626(2) 0.17645(17) 0.66165(11) 0.0992(11) Uani 1 1 d . . . . .
N1 N 0.3679(10) 0.3851(10) 0.4481(6) 0.115(5) Uani 0.5 1 d D U P A 1
N2 N 0.2760(10) 0.2896(11) 0.4213(6) 0.134(6) Uani 0.5 1 d D U P A 1
C1 C 0.3612(15) 0.4057(12) 0.4133(7) 0.148(7) Uani 0.5 1 d D U P A 1
H1A H 0.390239 0.452071 0.402871 0.178 Uiso 0.5 1 calc R U P A 1
C2 C 0.3050(15) 0.3470(14) 0.3967(6) 0.141(7) Uani 0.5 1 d D U P A 1
H2A H 0.288627 0.345614 0.372769 0.170 Uiso 0.5 1 calc R U P A 1
C3 C 0.3146(14) 0.3142(12) 0.4527(6) 0.131(6) Uani 0.5 1 d D U P A 1
C4 C 0.4223(15) 0.4320(16) 0.4747(9) 0.143(9) Uani 0.5 1 d D U P A 1
H4A H 0.453412 0.479714 0.464072 0.215 Uiso 0.5 1 calc R U P A 1
H4B H 0.398062 0.436801 0.496042 0.215 Uiso 0.5 1 calc R U P A 1
H4C H 0.451785 0.410581 0.481685 0.215 Uiso 0.5 1 calc R U P A 1
C5 C 0.3046(18) 0.2709(16) 0.4863(7) 0.126(8) Uani 0.5 1 d D U P A 1
H5A H 0.339387 0.301895 0.504632 0.189 Uiso 0.5 1 calc R U P A 1
H5B H 0.255417 0.252089 0.495466 0.189 Uiso 0.5 1 calc R U P A 1
H5C H 0.312543 0.230617 0.480750 0.189 Uiso 0.5 1 calc R U P A 1
C6 C 0.2143(12) 0.2164(13) 0.4133(8) 0.152(7) Uani 0.5 1 d D U P A 1
H6A H 0.212265 0.182089 0.431909 0.182 Uiso 0.5 1 calc R U P A 1
H6B H 0.222314 0.200063 0.389664 0.182 Uiso 0.5 1 calc R U P A 1
C7 C 0.1398(12) 0.2152(19) 0.4126(8) 0.172(8) Uani 0.5 1 d D U P A 1
H7A H 0.104557 0.175547 0.397045 0.207 Uiso 0.5 1 calc R U P A 1
H7B H 0.146351 0.261570 0.403407 0.207 Uiso 0.5 1 calc R U P A 1
C8 C 0.1125(16) 0.2024(17) 0.4544(8) 0.157(8) Uani 0.5 1 d D U P A 1
H8A H 0.149700 0.203492 0.470682 0.189 Uiso 0.5 1 calc R U P A 1
H8B H 0.100762 0.239650 0.462251 0.189 Uiso 0.5 1 calc R U P A 1
C9 C 0.0421(13) 0.1245(14) 0.4540(7) 0.099(8) Uani 0.5 1 d D U P A 1
H9A H 0.021731 0.112127 0.478343 0.149 Uiso 0.5 1 calc R U P A 1
H9B H 0.006367 0.124607 0.437482 0.149 Uiso 0.5 1 calc R U P A 1
H9C H 0.054944 0.088715 0.445851 0.149 Uiso 0.5 1 calc R U P A 1
N3 N 0.100(2) 0.3935(19) 0.3993(9) 0.173(9) Uani 0.3333 1 d D U P B 1
N4 N 0.0989(19) 0.4902(17) 0.3779(9) 0.177(9) Uani 0.3333 1 d D U P B 1
C11 C 0.072(3) 0.418(3) 0.4261(9) 0.175(9) Uani 0.3333 1 d D U P B 1
H11A H 0.055933 0.396877 0.449243 0.210 Uiso 0.3333 1 calc R U P B 1
C12 C 0.071(3) 0.477(2) 0.4134(10) 0.180(9) Uani 0.3333 1 d D U P B 1
H12A H 0.054096 0.504816 0.426043 0.216 Uiso 0.3333 1 calc R U P B 1
C13 C 0.116(2) 0.439(2) 0.3704(9) 0.169(9) Uani 0.3333 1 d D U P B 1
C14 C 0.112(3) 0.332(2) 0.4018(13) 0.165(13) Uani 0.3333 1 d D U P B 1
H14A H 0.095323 0.308602 0.425359 0.247 Uiso 0.3333 1 calc R U P B 1
H14B H 0.084835 0.297153 0.382656 0.247 Uiso 0.3333 1 calc R U P B 1
H14C H 0.163486 0.348877 0.399059 0.247 Uiso 0.3333 1 calc R U P B 1
C15 C 0.147(3) 0.429(3) 0.3354(11) 0.208(13) Uani 0.3333 1 d D U P B 1
H15A H 0.154081 0.387677 0.337368 0.312 Uiso 0.3333 1 calc R U P B 1
H15B H 0.112958 0.421136 0.315667 0.312 Uiso 0.3333 1 calc R U P B 1
H15C H 0.193056 0.472870 0.330414 0.312 Uiso 0.3333 1 calc R U P B 1
C16 C 0.107(3) 0.550(2) 0.3552(10) 0.171(9) Uani 0.3333 1 d D U P B 1
H16A H 0.144206 0.595820 0.365908 0.205 Uiso 0.3333 1 calc R U P B 1
H16B H 0.060772 0.549825 0.354997 0.205 Uiso 0.3333 1 calc R U P B 1
C17 C 0.129(3) 0.545(3) 0.3152(11) 0.188(11) Uani 0.3333 1 d D U P B 1
H17A H 0.110835 0.493803 0.308372 0.225 Uiso 0.3333 1 calc R U P B 1
H17B H 0.182242 0.571668 0.312639 0.225 Uiso 0.3333 1 calc R U P B 1
C18 C 0.094(3) 0.579(3) 0.2904(11) 0.202(13) Uani 0.3333 1 d D U P B 1
H18A H 0.041912 0.544620 0.292288 0.242 Uiso 0.3333 1 d R U P B 1
H18B H 0.108072 0.584248 0.264698 0.242 Uiso 0.3333 1 d R U P B 1
C19 C 0.116(4) 0.657(3) 0.305(2) 0.18(2) Uani 0.3333 1 d D U P B 1
H19A H 0.089435 0.675940 0.291921 0.276 Uiso 0.3333 1 d R U P B 1
H19B H 0.101755 0.651110 0.331122 0.276 Uiso 0.3333 1 d R U P B 1
H19C H 0.168213 0.690911 0.303381 0.276 Uiso 0.3333 1 d R U P B 1
N1B N 0.3721(11) 0.3705(12) 0.4729(6) 0.131(6) Uani 0.5 1 d D U P C 2
N2B N 0.2807(11) 0.2742(11) 0.4477(6) 0.132(6) Uani 0.5 1 d D U P C 2
C1B C 0.3455(15) 0.3149(15) 0.4985(6) 0.143(7) Uani 0.5 1 d D U P C 2
H1B H 0.363425 0.317945 0.522219 0.172 Uiso 0.5 1 calc R U P C 2
C2B C 0.2882(18) 0.2546(14) 0.4828(7) 0.150(7) Uani 0.5 1 d D U P C 2
H2B H 0.259528 0.208710 0.493720 0.180 Uiso 0.5 1 calc R U P C 2
C3B C 0.3326(14) 0.3451(12) 0.4423(6) 0.135(7) Uani 0.5 1 d D U P C 2
C4B C 0.4338(18) 0.4445(15) 0.4798(11) 0.183(13) Uani 0.5 1 d D U P C 2
H4D H 0.451735 0.447075 0.504385 0.275 Uiso 0.5 1 calc R U P C 2
H4E H 0.472641 0.455207 0.462516 0.275 Uiso 0.5 1 calc R U P C 2
H4F H 0.417726 0.479827 0.476972 0.275 Uiso 0.5 1 calc R U P C 2
C5B C 0.3413(18) 0.3846(16) 0.4076(7) 0.125(8) Uani 0.5 1 d D U P C 2
H5D H 0.304803 0.352124 0.390313 0.187 Uiso 0.5 1 calc R U P C 2
H5E H 0.335031 0.426299 0.412114 0.187 Uiso 0.5 1 calc R U P C 2
H5F H 0.389578 0.401087 0.397803 0.187 Uiso 0.5 1 calc R U P C 2
C6B C 0.2252(12) 0.2264(16) 0.4212(7) 0.153(7) Uani 0.5 1 d D U P C 2
H6C H 0.224246 0.179769 0.419578 0.183 Uiso 0.5 1 calc R U P C 2
H6D H 0.237266 0.249304 0.397011 0.183 Uiso 0.5 1 calc R U P C 2
C7B C 0.1474(13) 0.2128(16) 0.4334(10) 0.168(7) Uani 0.5 1 d D U P C 2
H7C H 0.151183 0.237199 0.456722 0.202 Uiso 0.5 1 calc R U P C 2
H7D H 0.127707 0.232063 0.415130 0.202 Uiso 0.5 1 calc R U P C 2
C8B C 0.0963(16) 0.1277(17) 0.4375(10) 0.176(9) Uani 0.5 1 d D U P C 2
H8C H 0.119595 0.101353 0.427532 0.211 Uiso 0.5 1 calc R U P C 2
H8D H 0.049439 0.110890 0.425247 0.211 Uiso 0.5 1 calc R U P C 2
C9B C 0.086(3) 0.117(2) 0.4812(10) 0.231(15) Uani 0.5 1 d D U P C 2
H9D H 0.055049 0.065944 0.486868 0.346 Uiso 0.5 1 calc R U P C 2
H9E H 0.133392 0.135087 0.492646 0.346 Uiso 0.5 1 calc R U P C 2
H9F H 0.063828 0.144543 0.490380 0.346 Uiso 0.5 1 calc R U P C 2
N3B N 0.096(2) 0.458(2) 0.3979(9) 0.187(9) Uani 0.3333 1 d D U P D 2
N4B N 0.1210(18) 0.3776(18) 0.3750(9) 0.185(9) Uani 0.3333 1 d D U P D 2
C11B C 0.083(3) 0.408(3) 0.4247(9) 0.172(9) Uani 0.3333 1 d D U P D 2
H11B H 0.067318 0.408601 0.448459 0.207 Uiso 0.3333 1 calc R U P D 2
C12B C 0.098(3) 0.358(2) 0.4116(10) 0.164(9) Uani 0.3333 1 d D U P D 2
H12B H 0.094281 0.317394 0.424195 0.196 Uiso 0.3333 1 calc R U P D 2
C13B C 0.118(2) 0.438(2) 0.3679(9) 0.173(9) Uani 0.3333 1 d D U P D 2
C14B C 0.087(3) 0.522(2) 0.3999(14) 0.174(13) Uani 0.3333 1 d D U P D 2
H14D H 0.070399 0.525844 0.424064 0.261 Uiso 0.3333 1 calc R U P D 2
H14E H 0.133479 0.565856 0.394961 0.261 Uiso 0.3333 1 calc R U P D 2
H14F H 0.051428 0.518162 0.381958 0.261 Uiso 0.3333 1 calc R U P D 2
C15B C 0.136(3) 0.483(3) 0.3335(11) 0.194(13) Uani 0.3333 1 d D U P D 2
H15D H 0.128143 0.523494 0.337405 0.290 Uiso 0.3333 1 calc R U P D 2
H15E H 0.186637 0.500637 0.327075 0.290 Uiso 0.3333 1 calc R U P D 2
H15F H 0.104753 0.452337 0.313934 0.290 Uiso 0.3333 1 calc R U P D 2
C16B C 0.141(2) 0.335(2) 0.3517(12) 0.172(9) Uani 0.3333 1 d D U P D 2
H16C H 0.096357 0.294326 0.341675 0.206 Uiso 0.3333 1 calc R U P D 2
H16D H 0.164319 0.314283 0.366851 0.206 Uiso 0.3333 1 calc R U P D 2
C17B C 0.193(3) 0.376(3) 0.3195(12) 0.186(11) Uani 0.3333 1 d D U P D 2
H17C H 0.221152 0.428460 0.324628 0.223 Uiso 0.3333 1 calc R U P D 2
H17D H 0.164964 0.368634 0.297099 0.223 Uiso 0.3333 1 calc R U P D 2
C18B C 0.246(3) 0.344(3) 0.3150(18) 0.195(13) Uani 0.3333 1 d D U P D 2
H18C H 0.231618 0.294915 0.306476 0.235 Uiso 0.3333 1 d R U P D 2
H18D H 0.264259 0.348965 0.339936 0.235 Uiso 0.3333 1 d R U P D 2
C19B C 0.321(2) 0.408(3) 0.3007(19) 0.161(19) Uani 0.3333 1 d D U P D 2
H19D H 0.362470 0.399817 0.301250 0.241 Uiso 0.3333 1 d R U P D 2
H19E H 0.302810 0.401997 0.275650 0.241 Uiso 0.3333 1 d R U P D 2
H19F H 0.335720 0.456487 0.309380 0.241 Uiso 0.3333 1 d R U P D 2
N5A N 0.2757(19) 0.3677(19) 0.750000 0.100(8) Uani 0.5 2 d S TU P E 1
N5B N 0.187(2) 0.355(2) 0.750000 0.118(9) Uani 0.5 2 d S TU P E 2
C21 C 0.2479(13) 0.4235(13) 0.750000 0.108(6) Uani 1 2 d S TU P . .
C22 C 0.2056(13) 0.2904(13) 0.750000 0.114(6) Uani 1 2 d S TU P . .
N7 N 0.333333 0.666667 0.750000 0.185(10) Uani 1 6 d S TU P F 1
C25 C 0.424(3) 0.714(3) 0.750000 0.205(19) Uani 0.6667 2 d S TU P F 1
N10 N 0.381(2) 0.809(2) 0.750000 0.187(13) Uani 0.6667 2 d S TU P G 2
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'
O O 0.0106 0.0060 '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
S6 Cd1 S10 112.19(5) . 3_565
S6 Cd1 S10 112.19(5) . .
S10 Cd1 S10 106.62(6) 3_565 .
S6 Cd1 S10 112.19(5) . 2_665
S10 Cd1 S10 106.62(6) 3_565 2_665
S10 Cd1 S10 106.62(6) . 2_665
S6 Cd2 S8 109.24(6) . 2_665
S6 Cd2 S5 111.80(6) . .
S8 Cd2 S5 108.34(7) 2_665 .
S6 Cd2 S4 109.90(9) . .
S8 Cd2 S4 109.92(7) 2_665 .
S5 Cd2 S4 107.60(7) . .
S2 In1 S2 114.24(4) 2_665 .
S2 In1 S2 114.25(4) 2_665 3_565
S2 In1 S2 114.25(4) . 3_565
S2 In1 S1 104.13(5) 2_665 .
S2 In1 S1 104.13(5) . .
S2 In1 S1 104.13(5) 3_565 .
S3 In2 S2 108.72(8) . .
S3 In2 S4 110.75(7) . 2_665
S2 In2 S4 106.38(8) . 2_665
S3 In2 S4 107.31(7) . .
S2 In2 S4 108.36(8) . .
S4 In2 S4 115.16(9) 2_665 .
S7 In3 S3 109.07(8) . 3_565
S7 In3 S8 109.53(8) . .
S3 In3 S8 106.77(7) 3_565 .
S7 In3 S5 106.73(8) . .
S3 In3 S5 111.31(7) 3_565 .
S8 In3 S5 113.38(7) . .
S9 In4 S11 107.24(8) . .
S9 In4 S10 108.50(8) . .
S11 In4 S10 107.30(8) . .
S9 In4 S5 109.99(8) . .
S11 In4 S5 108.25(8) . .
S10 In4 S5 115.25(7) . .
S12 In5 S9 108.92(8) . 3_565
S12 In5 S8 109.20(8) . .
S9 In5 S8 109.67(8) 3_565 .
S12 In5 S10 107.53(8) . .
S9 In5 S10 109.31(8) 3_565 .
S8 In5 S10 112.14(7) . .
S7 In6 S12 117.15(9) . .
S7 In6 S11 114.20(9) . .
S12 In6 S11 112.34(9) . .
S7 In6 S13 104.92(11) . .
S12 In6 S13 103.73(11) . .
S11 In6 S13 102.39(12) . .
In2 S2 In1 102.97(8) . .
In2 S3 In3 110.25(8) . 2_665
In2 S4 In2 108.73(8) 3_565 .
In2 S4 Cd2 106.60(7) 3_565 .
In2 S4 Cd2 105.68(7) . .
In4 S5 In3 108.00(8) . .
In4 S5 Cd2 105.93(8) . .
In3 S5 Cd2 106.26(8) . .
Cd1 S6 Cd2 108.59(7) . 3_565
Cd1 S6 Cd2 108.60(7) . .
Cd2 S6 Cd2 110.34(7) 3_565 .
Cd1 S6 Cd2 108.59(7) . 2_665
Cd2 S6 Cd2 110.33(7) 3_565 2_665
Cd2 S6 Cd2 110.33(7) . 2_665
In3 S7 In6 102.52(8) . .
In5 S8 In3 110.31(8) . .
In5 S8 Cd2 108.62(8) . 3_565
In3 S8 Cd2 107.81(8) . 3_565
In4 S9 In5 109.06(8) . 2_665
In4 S10 In5 108.71(8) . .
In4 S10 Cd1 106.21(8) . .
In5 S10 Cd1 106.28(8) . .
In4 S11 In6 102.39(8) . .
In5 S12 In6 102.72(8) . .
C3 N1 C1 107.7(10) . .
C3 N1 C4 127.1(15) . .
C1 N1 C4 125.2(15) . .
C3 N2 C2 107.4(10) . .
C3 N2 C6 128.3(15) . .
C2 N2 C6 124.3(15) . .
C2 C1 N1 107.8(11) . .
C2 C1 H1A 126.1 . .
N1 C1 H1A 126.1 . .
C1 C2 N2 108.2(11) . .
C1 C2 H2A 125.9 . .
N2 C2 H2A 125.9 . .
N2 C3 N1 109.0(10) . .
N2 C3 C5 126.5(14) . .
N1 C3 C5 124.4(14) . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C7 112.1(15) . .
N2 C6 H6A 109.2 . .
C7 C6 H6A 109.2 . .
N2 C6 H6B 109.2 . .
C7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
C6 C7 C8 105.1(16) . .
C6 C7 H7A 110.7 . .
C8 C7 H7A 110.7 . .
C6 C7 H7B 110.7 . .
C8 C7 H7B 110.7 . .
H7A C7 H7B 108.8 . .
C9 C8 C7 103.8(15) . .
C9 C8 H8A 111.0 . .
C7 C8 H8A 111.0 . .
C9 C8 H8B 111.0 . .
C7 C8 H8B 111.0 . .
H8A C8 H8B 109.0 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C13 N3 C11 107.4(10) . .
C13 N3 C14 126.1(17) . .
C11 N3 C14 126.5(17) . .
C13 N4 C12 107.1(10) . .
C13 N4 C16 129.0(15) . .
C12 N4 C16 123.9(15) . .
C12 C11 N3 108.3(12) . .
C12 C11 H11A 125.9 . .
N3 C11 H11A 125.9 . .
C11 C12 N4 107.4(11) . .
C11 C12 H12A 126.3 . .
N4 C12 H12A 126.3 . .
N4 C13 N3 109.9(11) . .
N4 C13 C15 126.6(16) . .
N3 C13 C15 123.5(16) . .
N3 C14 H14A 109.5 . .
N3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N4 C16 C17 113.2(17) . .
N4 C16 H16A 108.9 . .
C17 C16 H16A 108.9 . .
N4 C16 H16B 108.9 . .
C17 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
C16 C17 C18 106.8(18) . .
C16 C17 H17A 110.4 . .
C18 C17 H17A 110.4 . .
C16 C17 H17B 110.4 . .
C18 C17 H17B 110.4 . .
H17A C17 H17B 108.6 . .
C19 C18 C17 108.7(18) . .
C19 C18 H18A 113.5 . .
C17 C18 H18A 103.0 . .
C19 C18 H18B 108.3 . .
C17 C18 H18B 114.7 . .
H18A C18 H18B 108.7 . .
C18 C19 H19A 108.7 . .
C18 C19 H19B 107.2 . .
H19A C19 H19B 109.6 . .
C18 C19 H19C 112.4 . .
H19A C19 H19C 109.4 . .
H19B C19 H19C 109.4 . .
C3B N1B C1B 108.5(10) . .
C3B N1B C4B 127.9(16) . .
C1B N1B C4B 123.6(16) . .
C3B N2B C2B 108.3(10) . .
C3B N2B C6B 126.1(15) . .
C2B N2B C6B 125.6(15) . .
C2B C1B N1B 107.5(11) . .
C2B C1B H1B 126.3 . .
N1B C1B H1B 126.3 . .
C1B C2B N2B 107.0(11) . .
C1B C2B H2B 126.5 . .
N2B C2B H2B 126.5 . .
N1B C3B N2B 108.7(10) . .
N1B C3B C5B 127.9(15) . .
N2B C3B C5B 123.3(14) . .
N1B C4B H4D 109.5 . .
N1B C4B H4E 109.5 . .
H4D C4B H4E 109.5 . .
N1B C4B H4F 109.5 . .
H4D C4B H4F 109.5 . .
H4E C4B H4F 109.5 . .
C3B C5B H5D 109.5 . .
C3B C5B H5E 109.5 . .
H5D C5B H5E 109.5 . .
C3B C5B H5F 109.5 . .
H5D C5B H5F 109.5 . .
H5E C5B H5F 109.5 . .
N2B C6B C7B 109.7(15) . .
N2B C6B H6C 109.7 . .
C7B C6B H6C 109.7 . .
N2B C6B H6D 109.7 . .
C7B C6B H6D 109.7 . .
H6C C6B H6D 108.2 . .
C8B C7B C6B 106.9(17) . .
C8B C7B H7C 110.4 . .
C6B C7B H7C 110.4 . .
C8B C7B H7D 110.4 . .
C6B C7B H7D 110.4 . .
H7C C7B H7D 108.6 . .
C7B C8B C9B 102.6(16) . .
C7B C8B H8C 111.3 . .
C9B C8B H8C 111.3 . .
C7B C8B H8D 111.3 . .
C9B C8B H8D 111.3 . .
H8C C8B H8D 109.2 . .
C8B C9B H9D 109.5 . .
C8B C9B H9E 109.5 . .
H9D C9B H9E 109.5 . .
C8B C9B H9F 109.5 . .
H9D C9B H9F 109.5 . .
H9E C9B H9F 109.5 . .
C13B N3B C11B 107.6(11) . .
C13B N3B C14B 123.9(16) . .
C11B N3B C14B 128.5(17) . .
C13B N4B C12B 107.0(10) . .
C13B N4B C16B 130.3(16) . .
C12B N4B C16B 122.6(16) . .
C12B C11B N3B 109.2(12) . .
C12B C11B H11B 125.4 . .
N3B C11B H11B 125.4 . .
C11B C12B N4B 106.8(11) . .
C11B C12B H12B 126.6 . .
N4B C12B H12B 126.6 . .
N4B C13B N3B 109.4(11) . .
N4B C13B C15B 130.1(16) . .
N3B C13B C15B 120.5(15) . .
N3B C14B H14D 109.5 . .
N3B C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
N3B C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
C13B C15B H15D 109.5 . .
C13B C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C13B C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
N4B C16B C17B 116.7(19) . .
N4B C16B H16C 108.1 . .
C17B C16B H16C 108.1 . .
N4B C16B H16D 108.1 . .
C17B C16B H16D 108.1 . .
H16C C16B H16D 107.3 . .
C16B C17B C18B 107.2(18) . .
C16B C17B H17C 110.3 . .
C18B C17B H17C 110.3 . .
C16B C17B H17D 110.3 . .
C18B C17B H17D 110.3 . .
H17C C17B H17D 108.5 . .
C19B C18B C17B 107.1(18) . .
C19B C18B H18C 116.9 . .
C17B C18B H18C 125.2 . .
C19B C18B H18D 92.7 . .
C17B C18B H18D 100.3 . .
H18C C18B H18D 108.2 . .
C18B C19B H19D 117.2 . .
C18B C19B H19E 92.6 . .
H19D C19B H19E 109.4 . .
C18B C19B H19F 117.0 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
C21 N5A C22 106(3) . .
C21 N5B C22 113(3) . .
C25 N7 C25 120.00(3) 2_665 .
C25 N7 C25 120.003(19) 2_665 3_565
C25 N7 C25 119.997(9) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 S6 2.479(3) .
Cd1 S10 2.524(2) 3_565
Cd1 S10 2.524(2) .
Cd1 S10 2.524(2) 2_665
Cd2 S6 2.4966(12) .
Cd2 S8 2.513(2) 2_665
Cd2 S5 2.520(2) .
Cd2 S4 2.522(2) .
In1 S2 2.457(2) 2_665
In1 S2 2.457(2) .
In1 S2 2.457(2) 3_565
In1 S1 2.485(5) .
In2 S3 2.432(2) .
In2 S2 2.445(2) .
In2 S4 2.484(2) 2_665
In2 S4 2.489(2) .
In3 S7 2.434(2) .
In3 S3 2.435(2) 3_565
In3 S8 2.480(2) .
In3 S5 2.497(2) .
In4 S9 2.438(2) .
In4 S11 2.440(2) .
In4 S10 2.485(2) .
In4 S5 2.486(2) .
In5 S12 2.433(2) .
In5 S9 2.443(2) 3_565
In5 S8 2.471(2) .
In5 S10 2.498(2) .
In6 S7 2.437(3) .
In6 S12 2.458(3) .
In6 S11 2.473(3) .
In6 S13 2.483(3) .
N1 C3 1.350(15) .
N1 C1 1.365(15) .
N1 C4 1.442(15) .
N2 C3 1.341(14) .
N2 C2 1.372(15) .
N2 C6 1.457(14) .
C1 C2 1.346(16) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 C5 1.472(14) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.549(18) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.597(19) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.559(19) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
N3 C13 1.336(15) .
N3 C11 1.362(16) .
N3 C14 1.437(15) .
N4 C13 1.323(15) .
N4 C12 1.388(16) .
N4 C16 1.430(15) .
C11 C12 1.335(17) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C15 1.484(15) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.542(19) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.553(19) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.55(2) .
C18 H18A 0.9636 .
C18 H18B 0.9682 .
C19 H19A 0.9649 .
C19 H19B 0.9687 .
C19 H19C 0.9632 .
N1B C3B 1.325(15) .
N1B C1B 1.372(15) .
N1B C4B 1.460(15) .
N2B C3B 1.346(15) .
N2B C2B 1.371(15) .
N2B C6B 1.455(14) .
C1B C2B 1.359(16) .
C1B H1B 0.9300 .
C2B H2B 0.9300 .
C3B C5B 1.468(14) .
C4B H4D 0.9600 .
C4B H4E 0.9600 .
C4B H4F 0.9600 .
C5B H5D 0.9600 .
C5B H5E 0.9600 .
C5B H5F 0.9600 .
C6B C7B 1.571(18) .
C6B H6C 0.9700 .
C6B H6D 0.9700 .
C7B C8B 1.562(19) .
C7B H7C 0.9700 .
C7B H7D 0.9700 .
C8B C9B 1.603(19) .
C8B H8C 0.9700 .
C8B H8D 0.9700 .
C9B H9D 0.9600 .
C9B H9E 0.9600 .
C9B H9F 0.9600 .
N3B C13B 1.335(16) .
N3B C11B 1.359(16) .
N3B C14B 1.449(15) .
N4B C13B 1.326(15) .
N4B C12B 1.404(16) .
N4B C16B 1.435(15) .
C11B C12B 1.320(17) .
C11B H11B 0.9300 .
C12B H12B 0.9300 .
C13B C15B 1.488(15) .
C14B H14D 0.9600 .
C14B H14E 0.9600 .
C14B H14F 0.9600 .
C15B H15D 0.9600 .
C15B H15E 0.9600 .
C15B H15F 0.9600 .
C16B C17B 1.532(19) .
C16B H16C 0.9700 .
C16B H16D 0.9700 .
C17B C18B 1.57(2) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
C18B C19B 1.55(2) .
C18B H18C 0.9640 .
C18B H18D 0.9683 .
C19B H19D 0.9629 .
C19B H19E 0.9685 .
C19B H19F 0.9638 .
N5A C21 1.54(4) .
N5A C22 1.55(4) .
N5B C21 1.37(4) .
N5B C22 1.59(4) .
N7 C25 1.65(6) 2_665
N7 C25 1.65(6) .
N7 C25 1.65(6) 3_565
