#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:18:54 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045938.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_7045938
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         'Zn4 In16 S35, C53 H137 N15 O6'
_chemical_formula_sum            'C53 H137 In16 N15 O6 S35 Zn4'
_chemical_formula_weight         4301.47
_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                   20.8723(18)
_cell_length_b                   20.8723(18)
_cell_length_c                   35.981(4)
_cell_measurement_reflns_used    32757
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5359
_cell_measurement_theta_min      2.0319
_cell_volume                     13575(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0528
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            103765
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.032
_exptl_absorpt_coefficient_mu    3.928
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8288
_exptl_crystal_size_max          0.2600
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1800
_refine_diff_density_max         2.261
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         10539
_refine_ls_number_restraints     2281
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0623
_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)+(0.0700P)²+99.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9769
_reflns_number_total             10539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00524a2.cif
_cod_data_source_block           X
_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        13575(3)
_cod_database_code               7045938
_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
Zn1 Zn 0.333333 0.666667 0.63613(3) 0.0398(3) Uani 1 3 d S T P . .
Zn2 Zn 0.41106(4) 0.62345(4) 0.55067(2) 0.03804(18) Uani 1 1 d . . . . .
In1 In 0.333333 0.666667 0.37635(2) 0.0502(2) Uani 1 3 d S T P . .
In2 In 0.45925(2) 0.74681(2) 0.46195(2) 0.04086(13) Uani 1 1 d . . . . .
In3 In 0.24557(3) 0.41930(2) 0.54918(2) 0.04241(13) Uani 1 1 d . . . . .
In4 In 0.37217(3) 0.50163(3) 0.63928(2) 0.04447(14) Uani 1 1 d . . . . .
In5 In 0.16461(3) 0.46411(3) 0.64008(2) 0.04522(14) Uani 1 1 d . . . . .
In6 In 0.20584(3) 0.30405(3) 0.63748(2) 0.05319(15) Uani 1 1 d . . . . .
S1 S 0.333333 0.666667 0.30776(11) 0.0949(16) Uani 1 3 d S T P . .
S2 S 0.46261(10) 0.75119(11) 0.39410(5) 0.0532(4) Uani 1 1 d . . . . .
S3 S 0.58681(9) 0.82435(9) 0.48179(5) 0.0443(4) Uani 1 1 d . . . . .
S4 S 0.41615(9) 0.61938(9) 0.48537(5) 0.0401(3) Uani 1 1 d . . . . .
S5 S 0.37566(9) 0.50256(9) 0.57011(5) 0.0416(3) Uani 1 1 d . . . . .
S6 S 0.333333 0.666667 0.57151(7) 0.0362(5) Uani 1 3 d S T P . .
S7 S 0.20415(12) 0.29357(10) 0.56999(5) 0.0535(4) Uani 1 1 d . . . . .
S8 S 0.16406(9) 0.46634(9) 0.57123(5) 0.0419(3) Uani 1 1 d . . . . .
S9 S 0.49624(11) 0.57725(11) 0.66428(6) 0.0553(5) Uani 1 1 d . . . . .
S10 S 0.29237(9) 0.54964(9) 0.66305(5) 0.0438(4) Uani 1 1 d . . . . .
S11 S 0.33123(11) 0.37800(10) 0.66357(5) 0.0526(4) Uani 1 1 d . . . . .
S12 S 0.12024(11) 0.34009(10) 0.66411(6) 0.0542(4) Uani 1 1 d . . . . .
S13 S 0.16308(19) 0.17783(14) 0.66163(9) 0.0910(8) Uani 1 1 d . . . . .
N1 N 0.3691(10) 0.3855(11) 0.4461(6) 0.136(6) Uani 0.5 1 d D U P A 1
N2 N 0.2737(11) 0.2890(12) 0.4215(6) 0.163(6) Uani 0.5 1 d D U P A 1
C1 C 0.3582(16) 0.4028(14) 0.4097(7) 0.177(8) Uani 0.5 1 d D U P A 1
H1A H 0.386448 0.447709 0.397555 0.213 Uiso 0.5 1 calc R U P A 1
C2 C 0.3007(15) 0.3436(15) 0.3959(6) 0.160(7) Uani 0.5 1 d D U P A 1
H2A H 0.281444 0.339970 0.372208 0.192 Uiso 0.5 1 calc R U P A 1
C3 C 0.3166(14) 0.3156(12) 0.4521(6) 0.161(7) Uani 0.5 1 d D U P A 1
C4 C 0.4273(12) 0.4391(14) 0.4692(8) 0.138(8) Uani 0.5 1 d D U P A 1
H4A H 0.455159 0.484410 0.455571 0.208 Uiso 0.5 1 calc R U P A 1
H4B H 0.406369 0.448119 0.490925 0.208 Uiso 0.5 1 calc R U P A 1
H4C H 0.459400 0.420703 0.476442 0.208 Uiso 0.5 1 calc R U P A 1
C5 C 0.3053(19) 0.2717(16) 0.4863(7) 0.150(8) Uani 0.5 1 d D U P A 1
H5A H 0.263362 0.223051 0.483041 0.224 Uiso 0.5 1 calc R U P A 1
H5B H 0.348585 0.267978 0.491008 0.224 Uiso 0.5 1 calc R U P A 1
H5C H 0.296630 0.295536 0.506902 0.224 Uiso 0.5 1 calc R U P A 1
C6 C 0.2079(14) 0.2153(14) 0.4185(8) 0.177(7) Uani 0.5 1 d D U P A 1
H6A H 0.216418 0.179087 0.431009 0.213 Uiso 0.5 1 calc R U P A 1
H6B H 0.196970 0.201250 0.392612 0.213 Uiso 0.5 1 calc R U P A 1
C7 C 0.1399(14) 0.218(2) 0.4375(9) 0.189(8) Uani 0.5 1 d D U P A 1
H7A H 0.147250 0.267682 0.436267 0.227 Uiso 0.5 1 calc R U P A 1
H7B H 0.094032 0.184597 0.424862 0.227 Uiso 0.5 1 calc R U P A 1
C8 C 0.1373(19) 0.195(2) 0.4771(8) 0.197(8) Uani 0.5 1 d D U P A 1
H8A H 0.161978 0.238262 0.492821 0.236 Uiso 0.5 1 calc R U P A 1
H8B H 0.163386 0.167345 0.479484 0.236 Uiso 0.5 1 calc R U P A 1
C9 C 0.057(2) 0.146(3) 0.4902(12) 0.265(17) Uani 0.5 1 d D U P A 1
H9A H 0.056099 0.131656 0.515583 0.397 Uiso 0.5 1 calc R U P A 1
H9B H 0.031037 0.173357 0.488195 0.397 Uiso 0.5 1 calc R U P A 1
H9C H 0.032442 0.102555 0.474880 0.397 Uiso 0.5 1 calc R U P A 1
N3 N 0.099(2) 0.3862(18) 0.4027(9) 0.182(9) Uani 0.3333 1 d D U P B 1
N4 N 0.1027(17) 0.4832(16) 0.3776(8) 0.184(8) Uani 0.3333 1 d D U P B 1
C11 C 0.067(3) 0.412(2) 0.4270(9) 0.174(9) Uani 0.3333 1 d D U P B 1
H11A H 0.047795 0.392346 0.450238 0.209 Uiso 0.3333 1 calc R U P B 1
C12 C 0.068(3) 0.470(2) 0.4119(10) 0.184(9) Uani 0.3333 1 d D U P B 1
H12A H 0.048074 0.497731 0.422366 0.221 Uiso 0.3333 1 calc R U P B 1
C13 C 0.121(2) 0.4316(19) 0.3731(9) 0.175(8) Uani 0.3333 1 d D U P B 1
C14 C 0.109(3) 0.324(2) 0.4078(13) 0.187(13) Uani 0.3333 1 d D U P B 1
H14A H 0.088388 0.300822 0.431276 0.280 Uiso 0.3333 1 calc R U P B 1
H14B H 0.084379 0.288708 0.388150 0.280 Uiso 0.3333 1 calc R U P B 1
H14C H 0.160817 0.339679 0.407360 0.280 Uiso 0.3333 1 calc R U P B 1
C15 C 0.156(3) 0.420(3) 0.3400(11) 0.209(13) Uani 0.3333 1 d D U P B 1
H15A H 0.163234 0.378524 0.344215 0.314 Uiso 0.3333 1 calc R U P B 1
H15B H 0.125247 0.410751 0.318695 0.314 Uiso 0.3333 1 calc R U P B 1
H15C H 0.203433 0.463570 0.335786 0.314 Uiso 0.3333 1 calc R U P B 1
C16 C 0.115(3) 0.5435(19) 0.3539(10) 0.171(9) Uani 0.3333 1 d D U P B 1
H16A H 0.157972 0.588085 0.362483 0.205 Uiso 0.3333 1 calc R U P B 1
H16B H 0.072539 0.551097 0.356160 0.205 Uiso 0.3333 1 calc R U P B 1
C17 C 0.125(3) 0.532(3) 0.3125(10) 0.188(10) Uani 0.3333 1 d D U P B 1
H17A H 0.106700 0.479947 0.307357 0.225 Uiso 0.3333 1 calc R U P B 1
H17B H 0.177143 0.559609 0.305832 0.225 Uiso 0.3333 1 calc R U P B 1
C18 C 0.080(3) 0.561(3) 0.2901(11) 0.194(13) Uani 0.3333 1 d D U P B 1
H18A H 0.028174 0.525849 0.291974 0.233 Uiso 0.3333 1 d R U P B 1
H18B H 0.094334 0.565480 0.264384 0.233 Uiso 0.3333 1 d R U P B 1
C19 C 0.103(4) 0.639(3) 0.305(2) 0.21(2) Uani 0.3333 1 d D U P B 1
H19A H 0.076558 0.657771 0.291878 0.317 Uiso 0.3333 1 d R U P B 1
H19B H 0.088878 0.632941 0.331078 0.317 Uiso 0.3333 1 d R U P B 1
H19C H 0.155338 0.672741 0.303338 0.317 Uiso 0.3333 1 d R U P B 1
N1B N 0.3715(12) 0.3597(13) 0.4799(6) 0.170(7) Uani 0.5 1 d D U P C 2
N2B N 0.2829(11) 0.2734(12) 0.4462(7) 0.163(6) Uani 0.5 1 d D U P C 2
C1B C 0.3355(16) 0.2964(16) 0.5013(7) 0.177(8) Uani 0.5 1 d D U P C 2
H1B H 0.346800 0.291135 0.525721 0.212 Uiso 0.5 1 calc R U P C 2
C2B C 0.2807(18) 0.2431(14) 0.4802(8) 0.174(7) Uani 0.5 1 d D U P C 2
H2B H 0.247718 0.194886 0.487582 0.209 Uiso 0.5 1 calc R U P C 2
C3B C 0.3379(15) 0.3452(12) 0.4470(7) 0.168(7) Uani 0.5 1 d D U P C 2
C4B C 0.4340(16) 0.4280(16) 0.4932(10) 0.208(13) Uani 0.5 1 d D U P C 2
H4D H 0.445600 0.421370 0.518176 0.312 Uiso 0.5 1 calc R U P C 2
H4E H 0.475987 0.441321 0.477462 0.312 Uiso 0.5 1 calc R U P C 2
H4F H 0.421748 0.466660 0.492621 0.312 Uiso 0.5 1 calc R U P C 2
C5B C 0.3570(19) 0.3933(17) 0.4144(8) 0.162(9) Uani 0.5 1 d D U P C 2
H5D H 0.322474 0.367353 0.394709 0.243 Uiso 0.5 1 calc R U P C 2
H5E H 0.354802 0.436874 0.420719 0.243 Uiso 0.5 1 calc R U P C 2
H5F H 0.406069 0.407291 0.406263 0.243 Uiso 0.5 1 calc R U P C 2
C6B C 0.2364(13) 0.2370(17) 0.4143(8) 0.176(7) Uani 0.5 1 d D U P C 2
H6C H 0.233514 0.189578 0.410838 0.211 Uiso 0.5 1 calc R U P C 2
H6D H 0.259531 0.266673 0.392378 0.211 Uiso 0.5 1 calc R U P C 2
C7B C 0.1567(14) 0.2243(16) 0.4177(10) 0.190(8) Uani 0.5 1 d D U P C 2
H7C H 0.143669 0.241738 0.395508 0.228 Uiso 0.5 1 calc R U P C 2
H7D H 0.152764 0.250480 0.439011 0.228 Uiso 0.5 1 calc R U P C 2
C8B C 0.1044(17) 0.1385(16) 0.4224(12) 0.202(9) Uani 0.5 1 d D U P C 2
H8C H 0.082378 0.116144 0.398666 0.242 Uiso 0.5 1 calc R U P C 2
H8D H 0.132418 0.115940 0.431349 0.242 Uiso 0.5 1 calc R U P C 2
C9B C 0.0435(18) 0.126(2) 0.4506(12) 0.202(15) Uani 0.5 1 d D U P C 2
H9D H 0.010692 0.074185 0.454063 0.304 Uiso 0.5 1 calc R U P C 2
H9E H 0.065958 0.148425 0.473975 0.304 Uiso 0.5 1 calc R U P C 2
H9F H 0.016126 0.148628 0.441428 0.304 Uiso 0.5 1 calc R U P C 2
N3B N 0.0943(19) 0.4468(19) 0.4070(9) 0.185(9) Uani 0.3333 1 d D U P D 2
N4B N 0.1186(17) 0.3663(18) 0.3814(9) 0.181(9) Uani 0.3333 1 d D U P D 2
C11B C 0.084(3) 0.396(2) 0.4332(9) 0.191(9) Uani 0.3333 1 d D U P D 2
H11B H 0.069908 0.395267 0.457701 0.229 Uiso 0.3333 1 calc R U P D 2
C12B C 0.098(3) 0.346(2) 0.4179(10) 0.167(9) Uani 0.3333 1 d D U P D 2
H12B H 0.094785 0.304846 0.429652 0.200 Uiso 0.3333 1 calc R U P D 2
C13B C 0.115(2) 0.4282(19) 0.3757(9) 0.171(8) Uani 0.3333 1 d D U P D 2
C14B C 0.084(3) 0.511(2) 0.4110(14) 0.201(14) Uani 0.3333 1 d D U P D 2
H14D H 0.069254 0.512625 0.436026 0.302 Uiso 0.3333 1 calc R U P D 2
H14E H 0.130031 0.554875 0.405716 0.302 Uiso 0.3333 1 calc R U P D 2
H14F H 0.046882 0.506254 0.394024 0.302 Uiso 0.3333 1 calc R U P D 2
C15B C 0.132(3) 0.471(3) 0.3409(11) 0.209(13) Uani 0.3333 1 d D U P D 2
H15D H 0.145248 0.447569 0.322007 0.314 Uiso 0.3333 1 calc R U P D 2
H15E H 0.088465 0.472677 0.333028 0.314 Uiso 0.3333 1 calc R U P D 2
H15F H 0.171553 0.520305 0.345008 0.314 Uiso 0.3333 1 calc R U P D 2
C16B C 0.136(2) 0.326(2) 0.3549(12) 0.185(9) Uani 0.3333 1 d D U P D 2
H16C H 0.090012 0.286000 0.345295 0.222 Uiso 0.3333 1 calc R U P D 2
H16D H 0.160997 0.304050 0.367887 0.222 Uiso 0.3333 1 calc R U P D 2
C17B C 0.184(2) 0.370(3) 0.3216(11) 0.193(10) Uani 0.3333 1 d D U P D 2
H17C H 0.207367 0.422478 0.326179 0.232 Uiso 0.3333 1 calc R U P D 2
H17D H 0.154535 0.357944 0.299310 0.232 Uiso 0.3333 1 calc R U P D 2
C18B C 0.244(3) 0.347(3) 0.3169(18) 0.210(13) Uani 0.3333 1 d D U P D 2
H18C H 0.229951 0.298309 0.308378 0.252 Uiso 0.3333 1 d R U P D 2
H18D H 0.262592 0.352359 0.341838 0.252 Uiso 0.3333 1 d R U P D 2
C19B C 0.315(2) 0.411(3) 0.3002(13) 0.136(14) Uani 0.3333 1 d D U P D 2
H19D H 0.356480 0.402954 0.300808 0.205 Uiso 0.3333 1 d R U P D 2
H19E H 0.296820 0.405134 0.275208 0.205 Uiso 0.3333 1 d R U P D 2
H19F H 0.329730 0.459624 0.308938 0.205 Uiso 0.3333 1 d R U P D 2
N5A N 0.2664(14) 0.3700(14) 0.750000 0.083(6) Uani 0.5 2 d S TU P E 1
N5B N 0.1909(15) 0.3590(15) 0.750000 0.085(6) Uani 0.5 2 d S TU P E 2
C21 C 0.2491(10) 0.4303(10) 0.750000 0.094(5) Uani 1 2 d S TU P . .
C22 C 0.2083(11) 0.2973(10) 0.750000 0.101(5) Uani 1 2 d S TU P . .
N7 N 0.333333 0.666667 0.750000 0.177(10) Uani 1 6 d S TU P F 1
C25 C 0.378(3) 0.644(3) 0.750000 0.199(17) Uani 0.6667 2 d S TU P F 1
N10 N 0.381(2) 0.814(2) 0.750000 0.198(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'
Zn Zn 0.2839 1.4301 '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 Zn1 S10 114.28(5) . 3_565
S6 Zn1 S10 114.28(5) . 2_665
S10 Zn1 S10 104.26(6) 3_565 2_665
S6 Zn1 S10 114.28(5) . .
S10 Zn1 S10 104.26(6) 3_565 .
S10 Zn1 S10 104.26(6) 2_665 .
S6 Zn2 S8 112.39(6) . 2_665
S6 Zn2 S5 114.32(6) . .
S8 Zn2 S5 105.55(6) 2_665 .
S6 Zn2 S4 112.71(8) . .
S8 Zn2 S4 106.48(6) 2_665 .
S5 Zn2 S4 104.68(6) . .
S2 In1 S2 113.50(4) 2_665 3_565
S2 In1 S2 113.50(4) 2_665 .
S2 In1 S2 113.50(4) 3_565 .
S2 In1 S1 105.06(5) 2_665 .
S2 In1 S1 105.06(5) 3_565 .
S2 In1 S1 105.06(5) . .
S3 In2 S2 105.50(6) . .
S3 In2 S4 107.60(6) . .
S2 In2 S4 111.50(6) . .
S3 In2 S4 110.70(6) . 2_665
S2 In2 S4 109.57(6) . 2_665
S4 In2 S4 111.77(7) . 2_665
S3 In3 S7 105.81(6) 3_565 .
S3 In3 S8 107.27(6) 3_565 .
S7 In3 S8 112.58(6) . .
S3 In3 S5 111.09(6) 3_565 .
S7 In3 S5 109.50(6) . .
S8 In3 S5 110.50(6) . .
S9 In4 S11 104.49(7) . .
S9 In4 S10 108.76(7) . .
S11 In4 S10 110.63(6) . .
S9 In4 S5 110.31(7) . .
S11 In4 S5 111.09(6) . .
S10 In4 S5 111.32(6) . .
S12 In5 S9 106.17(7) . 3_565
S12 In5 S8 111.88(6) . .
S9 In5 S8 109.89(7) 3_565 .
S12 In5 S10 110.25(7) . .
S9 In5 S10 109.25(7) 3_565 .
S8 In5 S10 109.34(6) . .
S7 In6 S12 115.89(7) . .
S7 In6 S11 113.51(7) . .
S12 In6 S11 111.55(7) . .
S7 In6 S13 105.82(9) . .
S12 In6 S13 104.99(9) . .
S11 In6 S13 103.74(9) . .
In2 S2 In1 103.43(7) . .
In3 S3 In2 104.78(6) 2_665 .
Zn2 S4 In2 107.32(6) . .
Zn2 S4 In2 107.95(6) . 3_565
In2 S4 In2 106.51(6) . 3_565
Zn2 S5 In4 107.32(7) . .
Zn2 S5 In3 107.79(6) . .
In4 S5 In3 106.17(6) . .
Zn1 S6 Zn2 108.69(6) . 2_665
Zn1 S6 Zn2 108.69(6) . 3_565
Zn2 S6 Zn2 110.24(6) 2_665 3_565
Zn1 S6 Zn2 108.70(6) . .
Zn2 S6 Zn2 110.24(6) 2_665 .
Zn2 S6 Zn2 110.24(6) 3_565 .
In3 S7 In6 103.20(7) . .
Zn2 S8 In5 109.35(7) 3_565 .
Zn2 S8 In3 108.90(7) 3_565 .
In5 S8 In3 107.55(6) . .
In4 S9 In5 104.03(7) . 2_665
Zn1 S10 In4 107.92(7) . .
Zn1 S10 In5 108.05(7) . .
In4 S10 In5 106.84(7) . .
In4 S11 In6 103.11(7) . .
In5 S12 In6 103.86(7) . .
C3 N1 C1 106.3(10) . .
C3 N1 C4 132.3(15) . .
C1 N1 C4 121.4(15) . .
C2 N2 C3 107.3(10) . .
C2 N2 C6 127.8(15) . .
C3 N2 C6 124.8(15) . .
C2 C1 N1 107.4(11) . .
C2 C1 H1A 126.3 . .
N1 C1 H1A 126.3 . .
C1 C2 N2 109.7(12) . .
C1 C2 H2A 125.2 . .
N2 C2 H2A 125.2 . .
N1 C3 N2 109.4(10) . .
N1 C3 C5 127.0(15) . .
N2 C3 C5 123.7(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 108.4(15) . .
N2 C6 H6A 110.0 . .
C7 C6 H6A 110.0 . .
N2 C6 H6B 110.0 . .
C7 C6 H6B 110.0 . .
H6A C6 H6B 108.4 . .
C8 C7 C6 106.4(17) . .
C8 C7 H7A 110.4 . .
C6 C7 H7A 110.4 . .
C8 C7 H7B 110.4 . .
C6 C7 H7B 110.4 . .
H7A C7 H7B 108.6 . .
C7 C8 C9 110.7(18) . .
C7 C8 H8A 109.5 . .
C9 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
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 106.6(10) . .
C13 N3 C14 126.3(17) . .
C11 N3 C14 127.1(17) . .
C13 N4 C12 106.9(10) . .
C13 N4 C16 130.5(15) . .
C12 N4 C16 122.6(16) . .
C12 C11 N3 108.7(12) . .
C12 C11 H11A 125.7 . .
N3 C11 H11A 125.7 . .
C11 C12 N4 107.6(11) . .
C11 C12 H12A 126.2 . .
N4 C12 H12A 126.2 . .
N4 C13 N3 110.2(11) . .
N4 C13 C15 126.9(16) . .
N3 C13 C15 122.7(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 114.4(18) . .
N4 C16 H16A 108.7 . .
C17 C16 H16A 108.7 . .
N4 C16 H16B 108.7 . .
C17 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C16 C17 C18 106.1(17) . .
C16 C17 H17A 110.5 . .
C18 C17 H17A 110.5 . .
C16 C17 H17B 110.5 . .
C18 C17 H17B 110.5 . .
H17A C17 H17B 108.7 . .
C19 C18 C17 106.8(18) . .
C19 C18 H18A 114.0 . .
C17 C18 H18A 110.0 . .
C19 C18 H18B 108.3 . .
C17 C18 H18B 108.9 . .
H18A C18 H18B 108.7 . .
C18 C19 H19A 108.4 . .
C18 C19 H19B 107.1 . .
H19A C19 H19B 109.4 . .
C18 C19 H19C 112.9 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C3B N1B C1B 107.7(10) . .
C3B N1B C4B 128.9(16) . .
C1B N1B C4B 123.3(16) . .
C3B N2B C2B 107.7(10) . .
C3B N2B C6B 124.9(15) . .
C2B N2B C6B 127.4(15) . .
C2B C1B N1B 107.7(11) . .
C2B C1B H1B 126.1 . .
N1B C1B H1B 126.1 . .
C1B C2B N2B 107.6(11) . .
C1B C2B H2B 126.2 . .
N2B C2B H2B 126.2 . .
N1B C3B N2B 109.3(10) . .
N1B C3B C5B 128.7(15) . .
N2B C3B C5B 121.9(15) . .
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 114.2(16) . .
N2B C6B H6C 108.7 . .
C7B C6B H6C 108.7 . .
N2B C6B H6D 108.7 . .
C7B C6B H6D 108.7 . .
H6C C6B H6D 107.6 . .
C6B C7B C8B 106.1(17) . .
C6B C7B H7C 110.5 . .
C8B C7B H7C 110.5 . .
C6B C7B H7D 110.5 . .
C8B C7B H7D 110.5 . .
H7C C7B H7D 108.7 . .
C9B C8B C7B 107.6(17) . .
C9B C8B H8C 110.2 . .
C7B C8B H8C 110.2 . .
C9B C8B H8D 110.2 . .
C7B C8B H8D 110.2 . .
H8C C8B H8D 108.5 . .
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 124.4(16) . .
C11B N3B C14B 128.0(17) . .
C13B N4B C12B 106.4(10) . .
C13B N4B C16B 127.6(15) . .
C12B N4B C16B 125.9(16) . .
C12B C11B N3B 108.5(12) . .
C12B C11B H11B 125.8 . .
N3B C11B H11B 125.8 . .
C11B C12B N4B 108.2(12) . .
C11B C12B H12B 125.9 . .
N4B C12B H12B 125.9 . .
N3B C13B N4B 109.3(10) . .
N3B C13B C15B 123.7(16) . .
N4B C13B C15B 127.0(16) . .
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 117.2(19) . .
N4B C16B H16C 108.0 . .
C17B C16B H16C 108.0 . .
N4B C16B H16D 108.0 . .
C17B C16B H16D 108.0 . .
H16C C16B H16D 107.2 . .
C16B C17B C18B 107.3(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 111(2) . .
C19B C18B H18C 116.9 . .
C17B C18B H18C 119.0 . .
C19B C18B H18D 96.7 . .
C17B C18B H18D 101.4 . .
H18C C18B H18D 108.1 . .
C18B C19B H19D 114.0 . .
C18B C19B H19E 96.5 . .
H19D C19B H19E 109.5 . .
C18B C19B H19F 117.0 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.4 . .
C22 N5A C21 119(2) . .
C21 N5B C22 118(2) . .
C25 N7 C25 120.00(3) 2_665 3_565
C25 N7 C25 120.00(8) 2_665 .
C25 N7 C25 120.00(6) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 S6 2.325(3) .
Zn1 S10 2.3551(17) 3_565
Zn1 S10 2.3551(17) 2_665
Zn1 S10 2.3551(17) .
Zn2 S6 2.3391(11) .
Zn2 S8 2.3518(18) 2_665
Zn2 S5 2.3533(17) .
Zn2 S4 2.3556(18) .
In1 S2 2.458(2) 2_665
In1 S2 2.458(2) 3_565
In1 S2 2.458(2) .
In1 S1 2.468(4) .
In2 S3 2.4307(18) .
In2 S2 2.4427(19) .
In2 S4 2.4900(16) .
In2 S4 2.4906(17) 2_665
In3 S3 2.4295(18) 3_565
In3 S7 2.4344(18) .
In3 S8 2.4816(17) .
In3 S5 2.4983(18) .
In4 S9 2.433(2) .
In4 S11 2.4386(18) .
In4 S10 2.4858(18) .
In4 S5 2.4897(18) .
In5 S12 2.4307(19) .
In5 S9 2.4356(19) 3_565
In5 S8 2.4780(18) .
In5 S10 2.4940(18) .
In6 S7 2.437(2) .
In6 S12 2.454(2) .
In6 S11 2.464(2) .
In6 S13 2.478(2) .
N1 C3 1.332(14) .
N1 C1 1.409(16) .
N1 C4 1.434(14) .
N2 C2 1.349(15) .
N2 C3 1.351(15) .
N2 C6 1.467(14) .
C1 C2 1.314(16) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 C5 1.480(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 1.600(18) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.500(19) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.543(19) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
N3 C13 1.344(15) .
N3 C11 1.369(16) .
N3 C14 1.430(15) .
N4 C13 1.316(15) .
N4 C12 1.392(16) .
N4 C16 1.437(15) .
C11 C12 1.323(17) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C15 1.485(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 1.567(19) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.55(2) .
C18 H18A 0.9602 .
C18 H18B 0.9599 .
C19 H19A 0.9601 .
C19 H19B 0.9602 .
C19 H19C 0.9598 .
N1B C3B 1.332(15) .
N1B C1B 1.382(16) .
N1B C4B 1.450(15) .
N2B C3B 1.358(15) .
N2B C2B 1.368(16) .
N2B C6B 1.447(14) .
C1B C2B 1.360(16) .
C1B H1B 0.9300 .
C2B H2B 0.9300 .
C3B C5B 1.466(15) .
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 1.552(18) .
C6B H6C 0.9700 .
C6B H6D 0.9700 .
C7B C8B 1.573(19) .
C7B H7C 0.9700 .
C7B H7D 0.9700 .
C8B C9B 1.547(19) .
C8B H8C 0.9700 .
C8B H8D 0.9700 .
C9B H9D 0.9600 .
C9B H9E 0.9600 .
C9B H9F 0.9600 .
N3B C13B 1.333(15) .
N3B C11B 1.359(16) .
N3B C14B 1.454(15) .
N4B C13B 1.349(15) .
N4B C12B 1.377(16) .
N4B C16B 1.433(15) .
C11B C12B 1.326(17) .
C11B H11B 0.9300 .
C12B H12B 0.9300 .
C13B C15B 1.474(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 1.535(19) .
C16B H16C 0.9700 .
C16B H16D 0.9700 .
C17B C18B 1.55(2) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
C18B C19B 1.52(2) .
C18B H18C 0.9601 .
C18B H18D 0.9602 .
C19B H19D 0.9595 .
C19B H19E 0.9603 .
C19B H19F 0.9599 .
N5A C22 1.39(3) .
N5A C21 1.47(3) .
N5B C21 1.37(3) .
N5B C22 1.50(3) .
N7 C25 1.23(5) 2_665
N7 C25 1.23(5) 3_565
N7 C25 1.23(5) .
