#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:18:54 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/59/7045939.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_7045939
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         'Mn4 In16 S35, C53 H137 N15 O6'
_chemical_formula_sum            'C53 H137 In16 Mn4 N15 O6 S35'
_chemical_formula_weight         4259.75
_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                   20.851(6)
_cell_length_b                   20.851(6)
_cell_length_c                   36.270(15)
_cell_measurement_reflns_used    34059
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      2.0272
_cell_volume                     13656(8)
_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 0.997
_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  0.0626
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            102573
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         2.027
_exptl_absorpt_coefficient_mu    3.572
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             8208
_exptl_crystal_size_max          0.1600
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1100
_refine_diff_density_max         2.370
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.214
_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         10578
_refine_ls_number_restraints     2299
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.1015
_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+320.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9403
_reflns_number_total             10578
_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        13657(10)
_cod_database_code               7045939
_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
Mn1 Mn 0.333333 0.666667 0.63790(8) 0.0487(6) Uani 1 3 d S T P . .
Mn2 Mn 0.41318(9) 0.62159(9) 0.55044(4) 0.0463(4) Uani 1 1 d . . . . .
In1 In 0.333333 0.666667 0.37666(4) 0.0606(4) Uani 1 3 d S T P . .
In2 In 0.46032(4) 0.74720(4) 0.46119(2) 0.0501(2) Uani 1 1 d . . . . .
In3 In 0.24346(5) 0.41535(4) 0.54978(2) 0.0523(2) Uani 1 1 d . . . . .
In4 In 0.37103(5) 0.49795(5) 0.63976(2) 0.0541(2) Uani 1 1 d . . . . .
In5 In 0.16191(5) 0.46073(5) 0.64064(2) 0.0554(2) Uani 1 1 d . . . . .
In6 In 0.20345(6) 0.30105(5) 0.63772(3) 0.0662(3) Uani 1 1 d . . . . .
S1 S 0.333333 0.666667 0.30787(18) 0.106(3) Uani 1 3 d S T P . .
S2 S 0.46311(17) 0.75141(18) 0.39370(8) 0.0578(7) Uani 1 1 d . . . . .
S3 S 0.58762(15) 0.82432(15) 0.48252(8) 0.0506(6) Uani 1 1 d . . . . .
S4 S 0.41648(15) 0.61865(15) 0.48319(8) 0.0489(6) Uani 1 1 d . . . . .
S5 S 0.37383(16) 0.49653(15) 0.57108(8) 0.0508(6) Uani 1 1 d . . . . .
S6 S 0.333333 0.666667 0.57166(13) 0.0471(10) Uani 1 3 d S T P . .
S7 S 0.2007(2) 0.28920(16) 0.57070(9) 0.0624(8) Uani 1 1 d . . . . .
S8 S 0.16095(15) 0.46101(15) 0.57218(8) 0.0503(6) Uani 1 1 d . . . . .
S9 S 0.49603(18) 0.57597(17) 0.66381(9) 0.0604(8) Uani 1 1 d . . . . .
S10 S 0.28986(17) 0.54431(16) 0.66421(8) 0.0541(7) Uani 1 1 d . . . . .
S11 S 0.3295(2) 0.37384(18) 0.66391(9) 0.0645(8) Uani 1 1 d . . . . .
S12 S 0.11683(19) 0.33629(18) 0.66445(10) 0.0675(8) Uani 1 1 d . . . . .
S13 S 0.1603(3) 0.1743(3) 0.66194(17) 0.1212(19) Uani 1 1 d . . . . .
N1 N 0.3701(17) 0.3848(16) 0.4508(9) 0.187(8) Uani 0.5 1 d D U P A 1
N2 N 0.2807(16) 0.2999(17) 0.4177(8) 0.196(8) Uani 0.5 1 d D U P A 1
C1 C 0.372(2) 0.4159(18) 0.4172(11) 0.187(9) Uani 0.5 1 d D U P A 1
H1A H 0.405279 0.463994 0.409780 0.224 Uiso 0.5 1 calc R U P A 1
C2 C 0.316(2) 0.364(2) 0.3970(10) 0.197(8) Uani 0.5 1 d D U P A 1
H2A H 0.304226 0.369642 0.373103 0.236 Uiso 0.5 1 calc R U P A 1
C3 C 0.315(2) 0.3149(17) 0.4507(8) 0.193(8) Uani 0.5 1 d D U P A 1
C4 C 0.422(2) 0.425(2) 0.4806(11) 0.174(12) Uani 0.5 1 d D U P A 1
H4A H 0.455841 0.474678 0.472824 0.260 Uiso 0.5 1 calc R U P A 1
H4B H 0.395081 0.426034 0.501855 0.260 Uiso 0.5 1 calc R U P A 1
H4C H 0.449205 0.400456 0.486814 0.260 Uiso 0.5 1 calc R U P A 1
C5 C 0.293(3) 0.261(2) 0.4810(11) 0.189(11) Uani 0.5 1 d D U P A 1
H5A H 0.251214 0.214697 0.473376 0.284 Uiso 0.5 1 calc R U P A 1
H5B H 0.333276 0.253735 0.487435 0.284 Uiso 0.5 1 calc R U P A 1
H5C H 0.278953 0.279409 0.502066 0.284 Uiso 0.5 1 calc R U P A 1
C6 C 0.2177(19) 0.232(2) 0.4060(10) 0.201(9) Uani 0.5 1 d D U P A 1
H6A H 0.218121 0.190471 0.418271 0.241 Uiso 0.5 1 calc R U P A 1
H6B H 0.220613 0.225606 0.379645 0.241 Uiso 0.5 1 calc R U P A 1
C7 C 0.1435(18) 0.230(3) 0.4152(12) 0.214(9) Uani 0.5 1 d D U P A 1
H7A H 0.148614 0.278570 0.410998 0.257 Uiso 0.5 1 calc R U P A 1
H7B H 0.103361 0.194149 0.399996 0.257 Uiso 0.5 1 calc R U P A 1
C8 C 0.128(3) 0.209(3) 0.4568(11) 0.206(9) Uani 0.5 1 d D U P A 1
H8A H 0.161028 0.191501 0.465606 0.247 Uiso 0.5 1 calc R U P A 1
H8B H 0.136800 0.251189 0.471402 0.247 Uiso 0.5 1 calc R U P A 1
C9 C 0.047(3) 0.147(3) 0.4605(16) 0.236(18) Uani 0.5 1 d D U P A 1
H9A H 0.036701 0.132579 0.485954 0.354 Uiso 0.5 1 calc R U P A 1
H9B H 0.015424 0.164394 0.451891 0.354 Uiso 0.5 1 calc R U P A 1
H9C H 0.039556 0.104941 0.446118 0.354 Uiso 0.5 1 calc R U P A 1
N3 N 0.102(3) 0.386(3) 0.4025(13) 0.218(11) Uani 0.3333 1 d D U P B 1
N4 N 0.104(3) 0.483(2) 0.3779(13) 0.218(11) Uani 0.3333 1 d D U P B 1
C11 C 0.079(4) 0.418(4) 0.4288(13) 0.217(12) Uani 0.3333 1 d D U P B 1
H11A H 0.065254 0.400603 0.452735 0.261 Uiso 0.3333 1 calc R U P B 1
C12 C 0.081(4) 0.477(4) 0.4141(14) 0.221(12) Uani 0.3333 1 d D U P B 1
H12A H 0.068578 0.508713 0.426107 0.265 Uiso 0.3333 1 calc R U P B 1
C13 C 0.117(3) 0.427(3) 0.3718(12) 0.217(11) Uani 0.3333 1 d D U P B 1
C14 C 0.110(5) 0.322(3) 0.4077(19) 0.220(16) Uani 0.3333 1 d D U P B 1
H14A H 0.095266 0.303417 0.432309 0.329 Uiso 0.3333 1 calc R U P B 1
H14B H 0.079215 0.284234 0.390320 0.329 Uiso 0.3333 1 calc R U P B 1
H14C H 0.160750 0.335270 0.403937 0.329 Uiso 0.3333 1 calc R U P B 1
C15 C 0.142(4) 0.411(4) 0.3367(14) 0.235(15) Uani 0.3333 1 d D U P B 1
H15A H 0.147439 0.368557 0.339639 0.353 Uiso 0.3333 1 calc R U P B 1
H15B H 0.105938 0.401873 0.317842 0.353 Uiso 0.3333 1 calc R U P B 1
H15C H 0.188627 0.453051 0.329731 0.353 Uiso 0.3333 1 calc R U P B 1
C16 C 0.111(4) 0.540(3) 0.3531(14) 0.212(12) Uani 0.3333 1 d D U P B 1
H16A H 0.150875 0.587279 0.361985 0.255 Uiso 0.3333 1 calc R U P B 1
H16B H 0.065824 0.542158 0.353686 0.255 Uiso 0.3333 1 calc R U P B 1
C17 C 0.128(4) 0.529(4) 0.3128(16) 0.218(13) Uani 0.3333 1 d D U P B 1
H17A H 0.105632 0.476943 0.307139 0.262 Uiso 0.3333 1 calc R U P B 1
H17B H 0.180945 0.552587 0.308892 0.262 Uiso 0.3333 1 calc R U P B 1
C18 C 0.094(5) 0.566(4) 0.2878(15) 0.223(15) Uani 0.3333 1 d D U P B 1
H18A H 0.042425 0.531043 0.289668 0.268 Uiso 0.3333 1 d R U P B 1
H18B H 0.108585 0.570671 0.262078 0.268 Uiso 0.3333 1 d R U P B 1
C19 C 0.116(5) 0.642(4) 0.305(3) 0.20(2) Uani 0.3333 1 d D U P B 1
H19A H 0.089540 0.661240 0.291032 0.306 Uiso 0.3333 1 d R U P B 1
H19B H 0.101860 0.636410 0.330233 0.306 Uiso 0.3333 1 d R U P B 1
H19C H 0.168319 0.676210 0.302492 0.306 Uiso 0.3333 1 d R U P B 1
N1B N 0.3758(17) 0.3807(18) 0.4659(9) 0.191(9) Uani 0.5 1 d D U P C 2
N2B N 0.2831(16) 0.2749(16) 0.4487(9) 0.195(8) Uani 0.5 1 d D U P C 2
C1B C 0.357(2) 0.333(2) 0.4953(9) 0.192(9) Uani 0.5 1 d D U P C 2
H1B H 0.380298 0.344633 0.518214 0.231 Uiso 0.5 1 calc R U P C 2
C2B C 0.300(3) 0.268(2) 0.4850(10) 0.197(8) Uani 0.5 1 d D U P C 2
H2B H 0.276438 0.225740 0.499519 0.236 Uiso 0.5 1 calc R U P C 2
C3B C 0.330(2) 0.3438(17) 0.4379(9) 0.197(8) Uani 0.5 1 d D U P C 2
C4B C 0.436(2) 0.457(2) 0.4634(13) 0.206(14) Uani 0.5 1 d D U P C 2
H4D H 0.460913 0.472208 0.486649 0.309 Uiso 0.5 1 calc R U P C 2
H4E H 0.469667 0.461515 0.444529 0.309 Uiso 0.5 1 calc R U P C 2
H4F H 0.415370 0.488514 0.457505 0.309 Uiso 0.5 1 calc R U P C 2
C5B C 0.333(3) 0.378(2) 0.4022(10) 0.178(11) Uani 0.5 1 d D U P C 2
H5D H 0.372829 0.428410 0.402317 0.267 Uiso 0.5 1 calc R U P C 2
H5E H 0.341169 0.351128 0.383039 0.267 Uiso 0.5 1 calc R U P C 2
H5F H 0.287045 0.376829 0.397938 0.267 Uiso 0.5 1 calc R U P C 2
C6B C 0.2250(18) 0.2160(19) 0.4276(12) 0.197(8) Uani 0.5 1 d D U P C 2
H6C H 0.221974 0.169647 0.434497 0.237 Uiso 0.5 1 calc R U P C 2
H6D H 0.237799 0.224417 0.401683 0.237 Uiso 0.5 1 calc R U P C 2
C7B C 0.1485(18) 0.209(2) 0.4331(16) 0.210(9) Uani 0.5 1 d D U P C 2
H7C H 0.144518 0.245696 0.418562 0.253 Uiso 0.5 1 calc R U P C 2
H7D H 0.141071 0.216005 0.458859 0.253 Uiso 0.5 1 calc R U P C 2
C8B C 0.090(2) 0.130(2) 0.4205(14) 0.209(10) Uani 0.5 1 d D U P C 2
H8C H 0.069394 0.131352 0.396643 0.251 Uiso 0.5 1 calc R U P C 2
H8D H 0.111541 0.098231 0.418498 0.251 Uiso 0.5 1 calc R U P C 2
C9B C 0.028(2) 0.100(3) 0.4502(17) 0.234(18) Uani 0.5 1 d D U P C 2
H9D H -0.009603 0.050448 0.443678 0.351 Uiso 0.5 1 calc R U P C 2
H9E H 0.049303 0.098342 0.473606 0.351 Uiso 0.5 1 calc R U P C 2
H9F H 0.007385 0.131283 0.451869 0.351 Uiso 0.5 1 calc R U P C 2
N3B N 0.086(3) 0.439(3) 0.4073(13) 0.218(11) Uani 0.3333 1 d D U P D 2
N4B N 0.122(3) 0.364(3) 0.3850(13) 0.218(11) Uani 0.3333 1 d D U P D 2
C11B C 0.070(4) 0.384(4) 0.4326(13) 0.221(12) Uani 0.3333 1 d D U P D 2
H11B H 0.046540 0.379891 0.455195 0.265 Uiso 0.3333 1 calc R U P D 2
C12B C 0.092(4) 0.339(3) 0.4197(14) 0.213(12) Uani 0.3333 1 d D U P D 2
H12B H 0.087331 0.297874 0.431738 0.256 Uiso 0.3333 1 calc R U P D 2
C13B C 0.119(3) 0.426(3) 0.3784(12) 0.216(11) Uani 0.3333 1 d D U P D 2
C14B C 0.073(5) 0.501(4) 0.4098(19) 0.222(16) Uani 0.3333 1 d D U P D 2
H14D H 0.049395 0.498561 0.432734 0.333 Uiso 0.3333 1 calc R U P D 2
H14E H 0.119918 0.546344 0.408577 0.333 Uiso 0.3333 1 calc R U P D 2
H14F H 0.042468 0.498896 0.389705 0.333 Uiso 0.3333 1 calc R U P D 2
C15B C 0.143(4) 0.473(4) 0.3455(15) 0.233(15) Uani 0.3333 1 d D U P D 2
H15D H 0.133520 0.513167 0.348916 0.350 Uiso 0.3333 1 calc R U P D 2
H15E H 0.194762 0.492072 0.341530 0.350 Uiso 0.3333 1 calc R U P D 2
H15F H 0.115607 0.444237 0.324424 0.350 Uiso 0.3333 1 calc R U P D 2
C16B C 0.151(4) 0.328(3) 0.3627(16) 0.221(12) Uani 0.3333 1 d D U P D 2
H16C H 0.112824 0.276243 0.359569 0.266 Uiso 0.3333 1 calc R U P D 2
H16D H 0.191697 0.327773 0.375996 0.266 Uiso 0.3333 1 calc R U P D 2
C17B C 0.180(4) 0.362(4) 0.3241(15) 0.225(13) Uani 0.3333 1 d D U P D 2
H17C H 0.204178 0.415324 0.325442 0.270 Uiso 0.3333 1 calc R U P D 2
H17D H 0.138462 0.344605 0.306986 0.270 Uiso 0.3333 1 calc R U P D 2
C18B C 0.235(4) 0.337(3) 0.311(2) 0.230(15) Uani 0.3333 1 d D U P D 2
H18C H 0.220313 0.287745 0.302509 0.275 Uiso 0.3333 1 d R U P D 2
H18D H 0.252954 0.341795 0.335969 0.275 Uiso 0.3333 1 d R U P D 2
C19B C 0.309(3) 0.408(5) 0.302(3) 0.21(2) Uani 0.3333 1 d D U P D 2
H19D H 0.350723 0.399994 0.302564 0.309 Uiso 0.3333 1 d R U P D 2
H19E H 0.291063 0.402174 0.276964 0.309 Uiso 0.3333 1 d R U P D 2
H19F H 0.323973 0.456664 0.310694 0.309 Uiso 0.3333 1 d R U P D 2
N5A N 0.274(3) 0.372(3) 0.750000 0.136(12) Uani 0.5 2 d S TU P E 1
N5B N 0.186(3) 0.365(3) 0.750000 0.147(12) Uani 0.5 2 d S TU P E 2
C21 C 0.250(2) 0.427(2) 0.750000 0.141(10) Uani 1 2 d S TU P . .
C22 C 0.204(2) 0.287(2) 0.750000 0.149(10) Uani 1 2 d S TU P . .
N7 N 0.333333 0.666667 0.750000 0.186(11) Uani 1 6 d S TU P F 1
C25 C 0.416(4) 0.708(5) 0.750000 0.22(2) Uani 0.6667 2 d S TU P F 1
N10 N 0.380(3) 0.804(3) 0.750000 0.176(15) 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'
Mn Mn 0.3368 0.7283 '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 Mn1 S10 113.08(9) . .
S6 Mn1 S10 113.08(9) . 3_565
S10 Mn1 S10 105.64(10) . 3_565
S6 Mn1 S10 113.08(9) . 2_665
S10 Mn1 S10 105.64(10) . 2_665
S10 Mn1 S10 105.63(10) 3_565 2_665
S6 Mn2 S8 111.01(11) . 2_665
S6 Mn2 S5 113.07(11) . .
S8 Mn2 S5 107.09(11) 2_665 .
S6 Mn2 S4 111.25(14) . .
S8 Mn2 S4 107.88(11) 2_665 .
S5 Mn2 S4 106.24(11) . .
S2 In1 S2 113.91(6) . 2_665
S2 In1 S2 113.91(6) . 3_565
S2 In1 S2 113.91(6) 2_665 3_565
S2 In1 S1 104.55(7) . .
S2 In1 S1 104.55(7) 2_665 .
S2 In1 S1 104.55(7) 3_565 .
S3 In2 S2 107.13(10) . .
S3 In2 S4 110.54(10) . 2_665
S2 In2 S4 108.30(10) . 2_665
S3 In2 S4 107.47(10) . .
S2 In2 S4 110.37(10) . .
S4 In2 S4 112.89(12) 2_665 .
S7 In3 S3 107.35(10) . 3_565
S7 In3 S8 111.21(11) . .
S3 In3 S8 107.12(10) 3_565 .
S7 In3 S5 108.77(11) . .
S3 In3 S5 110.81(10) 3_565 .
S8 In3 S5 111.50(10) . .
S9 In4 S11 105.81(11) . .
S9 In4 S5 109.96(11) . .
S11 In4 S5 110.10(11) . .
S9 In4 S10 108.67(11) . .
S11 In4 S10 109.46(11) . .
S5 In4 S10 112.61(10) . .
S12 In5 S9 107.61(11) . 3_565
S12 In5 S8 110.98(11) . .
S9 In5 S8 109.56(11) 3_565 .
S12 In5 S10 109.33(11) . .
S9 In5 S10 108.95(11) 3_565 .
S8 In5 S10 110.35(10) . .
S7 In6 S12 115.97(13) . .
S7 In6 S11 114.12(12) . .
S12 In6 S11 112.23(13) . .
S7 In6 S13 105.45(16) . .
S12 In6 S13 104.38(16) . .
S11 In6 S13 103.02(17) . .
In2 S2 In1 103.15(11) . .
In2 S3 In3 107.51(10) . 2_665
Mn2 S4 In2 107.57(11) . 3_565
Mn2 S4 In2 107.02(11) . .
In2 S4 In2 107.57(11) 3_565 .
Mn2 S5 In4 107.03(12) . .
Mn2 S5 In3 107.52(11) . .
In4 S5 In3 107.03(11) . .
Mn1 S6 Mn2 108.62(11) . .
Mn1 S6 Mn2 108.62(11) . 2_665
Mn2 S6 Mn2 110.31(11) . 2_665
Mn1 S6 Mn2 108.62(11) . 3_565
Mn2 S6 Mn2 110.31(11) . 3_565
Mn2 S6 Mn2 110.31(11) 2_665 3_565
In3 S7 In6 102.91(12) . .
Mn2 S8 In3 108.78(11) 3_565 .
Mn2 S8 In5 109.16(12) 3_565 .
In3 S8 In5 108.57(11) . .
In4 S9 In5 106.82(11) . 2_665
Mn1 S10 In4 107.30(11) . .
Mn1 S10 In5 107.77(12) . .
In4 S10 In5 107.63(11) . .
In4 S11 In6 102.54(12) . .
In5 S12 In6 103.21(12) . .
C3 N1 C1 108.6(11) . .
C3 N1 C4 128.0(16) . .
C1 N1 C4 123.4(16) . .
C3 N2 C2 107.0(10) . .
C3 N2 C6 127.4(16) . .
C2 N2 C6 125.6(16) . .
C2 C1 N1 107.0(11) . .
C2 C1 H1A 126.5 . .
N1 C1 H1A 126.5 . .
C1 C2 N2 108.5(11) . .
C1 C2 H2A 125.7 . .
N2 C2 H2A 125.7 . .
N1 C3 N2 108.8(11) . .
N1 C3 C5 127.2(16) . .
N2 C3 C5 124.0(16) . .
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 111.1(17) . .
N2 C6 H6A 109.4 . .
C7 C6 H6A 109.4 . .
N2 C6 H6B 109.4 . .
C7 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C8 C7 C6 105.5(17) . .
C8 C7 H7A 110.6 . .
C6 C7 H7A 110.6 . .
C8 C7 H7B 110.6 . .
C6 C7 H7B 110.6 . .
H7A C7 H7B 108.8 . .
C9 C8 C7 107.9(18) . .
C9 C8 H8A 110.1 . .
C7 C8 H8A 110.1 . .
C9 C8 H8B 110.1 . .
C7 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
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 106.9(10) . .
C13 N3 C14 127.4(17) . .
C11 N3 C14 125.7(17) . .
C13 N4 C12 107.1(10) . .
C13 N4 C16 129.3(16) . .
C12 N4 C16 123.6(16) . .
C12 C11 N3 108.4(12) . .
C12 C11 H11A 125.8 . .
N3 C11 H11A 125.8 . .
C11 C12 N4 107.9(12) . .
C11 C12 H12A 126.1 . .
N4 C12 H12A 126.1 . .
N4 C13 N3 109.7(11) . .
N4 C13 C15 126.0(16) . .
N3 C13 C15 124.2(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 114.0(19) . .
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 107.0(18) . .
C16 C17 H17A 110.3 . .
C18 C17 H17A 110.3 . .
C16 C17 H17B 110.3 . .
C18 C17 H17B 110.3 . .
H17A C17 H17B 108.6 . .
C19 C18 C17 107.6(19) . .
C19 C18 H18A 112.8 . .
C17 C18 H18A 101.7 . .
C19 C18 H18B 110.7 . .
C17 C18 H18B 115.1 . .
H18A C18 H18B 108.6 . .
C18 C19 H19A 106.9 . .
C18 C19 H19B 109.6 . .
H19A C19 H19B 109.8 . .
C18 C19 H19C 111.7 . .
H19A C19 H19C 109.4 . .
H19B C19 H19C 109.4 . .
C3B N1B C1B 108.2(11) . .
C3B N1B C4B 123.8(16) . .
C1B N1B C4B 128.0(17) . .
C3B N2B C2B 107.5(10) . .
C3B N2B C6B 128.1(16) . .
C2B N2B C6B 124.4(16) . .
C2B C1B N1B 107.7(11) . .
C2B C1B H1B 126.2 . .
N1B C1B H1B 126.2 . .
C1B C2B N2B 107.6(11) . .
C1B C2B H2B 126.2 . .
N2B C2B H2B 126.2 . .
N2B C3B N1B 109.0(11) . .
N2B C3B C5B 127.9(16) . .
N1B C3B C5B 123.0(16) . .
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 113.9(18) . .
N2B C6B H6C 108.8 . .
C7B C6B H6C 108.8 . .
N2B C6B H6D 108.8 . .
C7B C6B H6D 108.8 . .
H6C C6B H6D 107.7 . .
C6B C7B C8B 107.2(18) . .
C6B C7B H7C 110.3 . .
C8B C7B H7C 110.3 . .
C6B C7B H7D 110.3 . .
C8B C7B H7D 110.3 . .
H7C C7B H7D 108.5 . .
C9B C8B C7B 106.1(18) . .
C9B C8B H8C 110.5 . .
C7B C8B H8C 110.5 . .
C9B C8B H8D 110.5 . .
C7B C8B H8D 110.5 . .
H8C C8B H8D 108.7 . .
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 107.4(11) . .
C13B N3B C14B 124.6(17) . .
C11B N3B C14B 128.0(17) . .
C13B N4B C12B 106.9(10) . .
C13B N4B C16B 130.2(16) . .
C12B N4B C16B 122.9(16) . .
C12B C11B N3B 108.6(12) . .
C12B C11B H11B 125.7 . .
N3B C11B H11B 125.7 . .
C11B C12B N4B 107.9(12) . .
C11B C12B H12B 126.0 . .
N4B C12B H12B 126.0 . .
N4B C13B N3B 109.2(11) . .
N4B C13B C15B 128.8(17) . .
N3B C13B C15B 122.0(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 115.3(19) . .
N4B C16B H16C 108.4 . .
C17B C16B H16C 108.4 . .
N4B C16B H16D 108.4 . .
C17B C16B H16D 108.4 . .
H16C C16B H16D 107.5 . .
C16B C17B C18B 107.3(19) . .
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 107.4(19) . .
C19B C18B H18C 125.5 . .
C17B C18B H18C 124.2 . .
C19B C18B H18D 86.8 . .
C17B C18B H18D 89.6 . .
H18C C18B H18D 108.3 . .
C18B C19B H19D 113.1 . .
C18B C19B H19E 86.6 . .
H19D C19B H19E 109.4 . .
C18B C19B H19F 125.6 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.6 . .
C21 N5A C22 112(4) . .
C21 N5B C22 108(4) . .
C25 N7 C25 120.00(3) 2_665 3_565
C25 N7 C25 120.00(4) 2_665 .
C25 N7 C25 119.999(17) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 S6 2.402(5) .
Mn1 S10 2.435(3) .
Mn1 S10 2.435(3) 3_565
Mn1 S10 2.435(3) 2_665
Mn2 S6 2.411(2) .
Mn2 S8 2.426(3) 2_665
Mn2 S5 2.428(3) .
Mn2 S4 2.442(3) .
In1 S2 2.459(3) .
In1 S2 2.459(3) 2_665
In1 S2 2.459(3) 3_565
In1 S1 2.495(7) .
In2 S3 2.442(3) .
In2 S2 2.449(3) .
In2 S4 2.490(3) 2_665
In2 S4 2.491(3) .
In3 S7 2.438(3) .
In3 S3 2.442(3) 3_565
In3 S8 2.483(3) .
In3 S5 2.500(3) .
In4 S9 2.441(3) .
In4 S11 2.444(3) .
In4 S5 2.492(3) .
In4 S10 2.494(3) .
In5 S12 2.434(3) .
In5 S9 2.446(3) 3_565
In5 S8 2.483(3) .
In5 S10 2.497(3) .
In6 S7 2.441(4) .
In6 S12 2.463(4) .
In6 S11 2.475(4) .
In6 S13 2.488(5) .
N1 C3 1.331(15) .
N1 C1 1.372(16) .
N1 C4 1.462(15) .
N2 C3 1.348(15) .
N2 C2 1.377(16) .
N2 C6 1.438(15) .
C1 C2 1.340(17) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 C5 1.472(15) .
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 1.569(19) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.56(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.53(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
N3 C13 1.344(16) .
N3 C11 1.372(16) .
N3 C14 1.439(15) .
N4 C13 1.331(15) .
N4 C12 1.383(16) .
N4 C16 1.441(15) .
C11 C12 1.330(17) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C15 1.477(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 1.55(2) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.56(2) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.55(2) .
C18 H18A 0.9593 .
C18 H18B 0.9669 .
C19 H19A 0.9614 .
C19 H19B 0.9673 .
C19 H19C 0.9589 .
N1B C3B 1.340(15) .
N1B C1B 1.371(16) .
N1B C4B 1.456(15) .
N2B C3B 1.330(15) .
N2B C2B 1.392(16) .
N2B C6B 1.439(15) .
C1B C2B 1.336(17) .
C1B H1B 0.9300 .
C2B H2B 0.9300 .
C3B C5B 1.463(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 1.539(19) .
C6B H6C 0.9700 .
C6B H6D 0.9700 .
C7B C8B 1.555(19) .
C7B H7C 0.9700 .
C7B H7D 0.9700 .
C8B C9B 1.55(2) .
C8B H8C 0.9700 .
C8B H8D 0.9700 .
C9B H9D 0.9600 .
C9B H9E 0.9600 .
C9B H9F 0.9600 .
N3B C13B 1.350(16) .
N3B C11B 1.361(16) .
N3B C14B 1.451(15) .
N4B C13B 1.331(15) .
N4B C12B 1.389(16) .
N4B C16B 1.442(15) .
C11B C12B 1.324(17) .
C11B H11B 0.9300 .
C12B H12B 0.9300 .
C13B C15B 1.470(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 1.55(2) .
C16B H16C 0.9700 .
C16B H16D 0.9700 .
C17B C18B 1.56(2) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
C18B C19B 1.55(2) .
C18B H18C 0.9600 .
C18B H18D 0.9668 .
C19B H19D 0.9586 .
C19B H19E 0.9670 .
C19B H19F 0.9598 .
N5A C21 1.45(6) .
N5A C22 1.64(6) .
N5B C21 1.33(6) .
N5B C22 1.83(7) .
N7 C25 1.50(7) 2_665
N7 C25 1.50(7) 3_565
N7 C25 1.50(7) .
