#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:41:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180049 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/43/7034321.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_7034321
loop_
_publ_author_name
'Du, Cheng-Feng'
'Li, Jian-Rong'
'Feng, Mei-Ling'
'Zou, Guo-Dong'
'Shen, Nan-Nan'
'Huang, Xiao-Ying'
_publ_section_title
;
 Varied forms of lamellar [Sn3Se7]n(2n-) anion: the competitive and
 synergistic structure-directing effects of metal-amine complex and
 imidazolium cations.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7364
_journal_page_last               7372
_journal_paper_doi               10.1039/c5dt00620a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C70 H154 Mn2 N24 Se35 Sn15'
_chemical_formula_sum            'C70 H154 Mn2 N24 Se35 Sn15'
_chemical_formula_weight         5985.99
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-09 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.643(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4256(3)
_cell_length_b                   29.9039(10)
_cell_length_c                   19.5845(7)
_cell_measurement_reflns_used    12913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4690
_cell_measurement_theta_min      3.5640
_cell_volume                     7533.4(4)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39434
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.676
_diffrn_reflns_theta_min         3.358
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.639
_exptl_crystal_description       block
_exptl_crystal_F_000             5464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.305
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         16584
_refine_ls_number_restraints     952
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0200P)²+450.0000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12266
_reflns_number_total             16584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00620a2.cif
_cod_data_source_block           compound-4-CD10-7A
_cod_depositor_comments
'Adding full bibliography for 7034318--7034321.cif.'
_cod_database_code               7034321
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_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
Sn1 Sn 0.20171(8) 0.69052(5) 0.75434(7) 0.0425(3) Uani 1 1 d . . . . .
Sn2 Sn 0.40398(7) 0.60499(5) 0.75143(7) 0.0406(3) Uani 1 1 d . . . . .
Sn3 Sn 0.13334(7) 0.56882(4) 0.73890(6) 0.0364(3) Uani 1 1 d . . . . .
Sn4 Sn 0.63469(7) 0.54720(4) 0.74434(6) 0.0349(3) Uani 1 1 d . . . . .
Sn5 Sn 0.90050(7) 0.50803(4) 0.74311(6) 0.0314(2) Uani 1 1 d . . . . .
Sn6 Sn 0.69460(8) 0.42513(4) 0.73639(6) 0.0372(3) Uani 1 1 d . . . . .
Sn7 Sn 0.58847(9) 0.31450(5) 0.73641(9) 0.0530(4) Uani 1 1 d . . . . .
Sn8 Sn 0.34847(12) 0.2500 0.67556(12) 0.0528(5) Uani 1 2 d S T P . .
Se1 Se 0.21203(11) 0.62443(7) 0.65717(9) 0.0384(4) Uani 1 1 d . . . . .
Se2 Se 0.39600(13) 0.67843(8) 0.81426(11) 0.0536(5) Uani 1 1 d . . . . .
Se3 Se 0.07780(13) 0.63832(7) 0.79337(11) 0.0472(5) Uani 1 1 d . . . . .
Se4 Se 0.1821(2) 0.7500 0.84832(16) 0.0562(8) Uani 1 2 d S T P . .
Se5 Se 0.1559(2) 0.7500 0.65570(15) 0.0561(7) Uani 1 2 d S T P . .
Se6 Se 0.31725(11) 0.53748(7) 0.79168(10) 0.0435(4) Uani 1 1 d . . . . .
Se7 Se 0.00109(10) 0.52796(6) 0.64087(8) 0.0335(4) Uani 1 1 d . . . . .
Se8 Se 0.07067(11) 0.51842(8) 0.83622(9) 0.0496(5) Uani 1 1 d . . . . .
Se9 Se 0.48813(11) 0.59687(6) 0.65292(9) 0.0378(4) Uani 1 1 d . . . . .
Se10 Se 0.58869(12) 0.58362(9) 0.84746(10) 0.0576(6) Uani 1 1 d . . . . .
Se11 Se 0.78409(11) 0.49042(7) 0.83237(9) 0.0385(4) Uani 1 1 d . . . . .
Se12 Se 0.78095(10) 0.57477(6) 0.69499(9) 0.0310(3) Uani 1 1 d . . . . .
Se13 Se 0.54210(10) 0.47725(6) 0.68338(9) 0.0360(4) Uani 1 1 d . . . . .
Se14 Se 0.84727(11) 0.43308(6) 0.68282(10) 0.0379(4) Uani 1 1 d . . . . .
Se15 Se 0.67948(15) 0.37291(8) 0.83509(11) 0.0548(5) Uani 1 1 d . . . . .
Se16 Se 0.62215(14) 0.36106(7) 0.63928(11) 0.0474(5) Uani 1 1 d . . . . .
Se17 Se 0.49417(19) 0.2500 0.61819(16) 0.0490(7) Uani 1 2 d S T P . .
Se18 Se 0.41006(13) 0.31761(7) 0.75832(13) 0.0525(5) Uani 1 1 d . . . . .
Se19 Se 0.70254(17) 0.2500 0.79575(15) 0.0423(6) Uani 1 2 d S T P . .
Se20 Se 0.1655(7) 0.2500 0.6141(7) 0.055(2) Uani 0.5 2 d S T P . .
Se21 Se 0.1762(9) 0.2689(5) 0.5914(8) 0.065(3) Uani 0.25 1 d . . P . .
Mn1 Mn 0.76376(19) 0.56999(11) 0.42762(17) 0.0521(8) Uani 1 1 d D . . . .
N1 N 0.7725(10) 0.4937(5) 0.4181(8) 0.044(4) Uani 1 1 d . . . . .
H1C H 0.7173 0.4834 0.3756 0.052 Uiso 1 1 calc R U . . .
H1D H 0.8405 0.4853 0.4114 0.052 Uiso 1 1 calc R U . . .
N2 N 0.6896(11) 0.5416(7) 0.5103(8) 0.061(5) Uani 1 1 d . . . . .
H2C H 0.7400 0.5459 0.5585 0.074 Uiso 1 1 calc R U . . .
N3 N 0.6488(15) 0.6240(8) 0.4388(11) 0.094(8) Uani 1 1 d . . . . .
H3C H 0.6821 0.6538 0.4428 0.113 Uiso 1 1 calc R U . . .
H3D H 0.5874 0.6239 0.3963 0.113 Uiso 1 1 calc R U . . .
C1 C 0.7598(13) 0.4712(7) 0.4819(9) 0.044(4) Uani 1 1 d . . . . .
H1A H 0.8239 0.4743 0.5221 0.052 Uiso 1 1 calc R U . . .
H1B H 0.7454 0.4390 0.4724 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6689(13) 0.4937(8) 0.5000(10) 0.055(6) Uani 1 1 d . . . . .
H2A H 0.6043 0.4889 0.4608 0.066 Uiso 1 1 calc R U . . .
H2B H 0.6594 0.4805 0.5440 0.066 Uiso 1 1 calc R U . . .
C3 C 0.5955(16) 0.5667(10) 0.5082(12) 0.081(9) Uani 1 1 d . . . . .
H3A H 0.5383 0.5575 0.4662 0.098 Uiso 1 1 calc R U . . .
H3B H 0.5741 0.5605 0.5516 0.098 Uiso 1 1 calc R U . . .
C4 C 0.616(2) 0.6143(12) 0.5040(12) 0.097(11) Uani 1 1 d . . . . .
H4A H 0.6718 0.6236 0.5468 0.116 Uiso 1 1 calc R U . . .
H4B H 0.5527 0.6316 0.5026 0.116 Uiso 1 1 calc R U . . .
N4 N 0.8644(17) 0.6109(9) 0.5250(13) 0.051(5) Uani 0.56(2) 1 d D U P A 1
H4C H 0.8217 0.6338 0.5400 0.061 Uiso 0.56(2) 1 calc R U P A 1
H4D H 0.8954 0.5909 0.5659 0.061 Uiso 0.56(2) 1 calc R U P A 1
N5 N 0.9159(14) 0.5783(10) 0.3970(14) 0.053(4) Uani 0.56(2) 1 d D U P A 1
H5B H 0.9427 0.5489 0.3857 0.064 Uiso 0.56(2) 1 calc R U P A 1
N6 N 0.694(3) 0.577(3) 0.3056(10) 0.048(5) Uani 0.56(2) 1 d D U P A 1
H6C H 0.6546 0.5496 0.2848 0.058 Uiso 0.56(2) 1 calc R U P A 1
H6D H 0.6468 0.6031 0.2934 0.058 Uiso 0.56(2) 1 calc R U P A 1
C5 C 0.946(2) 0.6321(11) 0.4992(19) 0.054(5) Uani 0.56(2) 1 d D U P A 1
H5A H 1.0024 0.6429 0.5407 0.065 Uiso 0.56(2) 1 calc R U P A 1
H5C H 0.9165 0.6585 0.4699 0.065 Uiso 0.56(2) 1 calc R U P A 1
C6 C 0.993(2) 0.6015(13) 0.4555(18) 0.054(4) Uani 0.56(2) 1 d D U P A 1
H6A H 1.0400 0.6192 0.4350 0.065 Uiso 0.56(2) 1 calc R U P A 1
H6B H 1.0362 0.5787 0.4875 0.065 Uiso 0.56(2) 1 calc R U P A 1
C7 C 0.878(2) 0.6061(12) 0.3322(18) 0.051(4) Uani 0.56(2) 1 d D U P A 1
H7A H 0.9340 0.6108 0.3097 0.061 Uiso 0.56(2) 1 calc R U P A 1
H7B H 0.8553 0.6357 0.3452 0.061 Uiso 0.56(2) 1 calc R U P A 1
C8 C 0.787(2) 0.5829(15) 0.281(2) 0.051(5) Uani 0.56(2) 1 d D U P A 1
H8A H 0.7669 0.6003 0.2357 0.061 Uiso 0.56(2) 1 calc R U P A 1
H8B H 0.8105 0.5531 0.2695 0.061 Uiso 0.56(2) 1 calc R U P A 1
N4B N 0.9028(19) 0.6055(13) 0.5101(17) 0.053(5) Uani 0.44(2) 1 d D U P A 2
H4BA H 0.8832 0.6366 0.5179 0.064 Uiso 0.44(2) 1 calc R U P A 2
H4BB H 0.9194 0.5895 0.5563 0.064 Uiso 0.44(2) 1 calc R U P A 2
N5B N 0.890(2) 0.5872(13) 0.3726(16) 0.053(4) Uani 0.44(2) 1 d D U P A 2
H5BC H 0.9253 0.5585 0.3674 0.064 Uiso 0.44(2) 1 calc R U P A 2
N6B N 0.693(4) 0.573(4) 0.3052(10) 0.049(5) Uani 0.44(2) 1 d D U P A 2
H6BC H 0.6519 0.5452 0.2906 0.058 Uiso 0.44(2) 1 calc R U P A 2
H6BD H 0.6434 0.5981 0.2945 0.058 Uiso 0.44(2) 1 calc R U P A 2
C5B C 0.995(3) 0.606(2) 0.483(2) 0.053(5) Uani 0.44(2) 1 d D U P A 2
H5BA H 1.0252 0.5752 0.4882 0.064 Uiso 0.44(2) 1 calc R U P A 2
H5BB H 1.0477 0.6260 0.5127 0.064 Uiso 0.44(2) 1 calc R U P A 2
C6B C 0.973(2) 0.6197(13) 0.4060(19) 0.051(4) Uani 0.44(2) 1 d D U P A 2
H6BA H 0.9475 0.6510 0.3986 0.061 Uiso 0.44(2) 1 calc R U P A 2
H6BB H 1.0344 0.6162 0.3884 0.061 Uiso 0.44(2) 1 calc R U P A 2
C7B C 0.850(3) 0.6065(15) 0.300(2) 0.051(5) Uani 0.44(2) 1 d D U P A 2
H7BA H 0.9063 0.6072 0.2764 0.061 Uiso 0.44(2) 1 calc R U P A 2
H7BB H 0.8257 0.6375 0.3030 0.061 Uiso 0.44(2) 1 calc R U P A 2
C8B C 0.762(3) 0.5776(18) 0.258(3) 0.049(5) Uani 0.44(2) 1 d D U P A 2
H8BA H 0.7244 0.5921 0.2127 0.058 Uiso 0.44(2) 1 calc R U P A 2
H8BB H 0.7875 0.5480 0.2481 0.058 Uiso 0.44(2) 1 calc R U P A 2
N11 N 0.378(2) 0.7500 0.5838(19) 0.225(15) Uiso 1 2 d DS U P . .
N12 N 0.285(2) 0.7500 0.4703(18) 0.229(14) Uiso 1 2 d DS U P . .
C27 C 0.367(4) 0.7935(3) 0.562(2) 0.224(15) Uiso 0.5 1 d D U P . .
C28 C 0.308(4) 0.7936(3) 0.490(2) 0.227(15) Uiso 0.5 1 d D U P . .
C29 C 0.327(3) 0.7229(3) 0.5278(19) 0.225(15) Uiso 0.5 1 d D U P . .
C30 C 0.427(4) 0.7257(13) 0.647(2) 0.227(16) Uiso 0.5 1 d D U P . .
C31 C 0.320(7) 0.6713(5) 0.529(2) 0.226(15) Uiso 0.5 1 d D U P . .
C32 C 0.225(3) 0.7500 0.3977(19) 0.228(15) Uiso 1 2 d DS U P . .
C33 C 0.110(3) 0.7500 0.398(2) 0.233(15) Uiso 1 2 d DS U P . .
C34 C 0.059(4) 0.7500 0.316(2) 0.234(17) Uiso 1 2 d DS U P . .
C35 C 0.081(8) 0.7008(14) 0.300(3) 0.22(2) Uiso 0.5 1 d D U P . .
N13 N 0.829(3) 0.7450(7) 0.6945(19) 0.45(3) Uiso 0.5 1 d D U P . .
N14 N 0.726(4) 0.7129(4) 0.748(2) 0.45(3) Uiso 0.5 1 d D U P . .
C36 C 0.853(4) 0.6991(9) 0.700(3) 0.45(3) Uiso 0.5 1 d D U P . .
C37 C 0.785(5) 0.6786(5) 0.735(3) 0.45(3) Uiso 0.5 1 d D U P . .
C38 C 0.751(3) 0.7500 0.725(2) 0.45(3) Uiso 1 2 d DS U P . .
C39 C 0.858(5) 0.7859(11) 0.669(3) 0.45(3) Uiso 0.5 1 d D U P . .
C40 C 0.708(5) 0.7919(5) 0.729(4) 0.45(3) Uiso 0.5 1 d D U P . .
C41 C 0.654(5) 0.7046(6) 0.781(3) 0.45(3) Uiso 0.5 1 d D U P . .
C42 C 0.615(4) 0.7500 0.802(4) 0.45(3) Uiso 1 2 d DS U P . .
C43 C 0.676(9) 0.7500 0.882(3) 0.45(3) Uiso 1 2 d DS U P . .
C44 C 0.711(9) 0.7997(9) 0.889(4) 0.45(3) Uiso 0.5 1 d D U P . .
N7 N 0.632(3) 0.4635(11) 0.9769(17) 0.139(8) Uiso 0.5 1 d D U P B 1
N8 N 0.517(2) 0.4084(12) 0.9491(18) 0.143(7) Uiso 0.5 1 d D U P B 1
C9 C 0.546(3) 0.4807(13) 0.924(2) 0.138(8) Uiso 0.5 1 d D U P B 1
C10 C 0.472(3) 0.4452(15) 0.906(2) 0.138(8) Uiso 0.5 1 d D U P B 1
C11 C 0.609(2) 0.4218(11) 0.9884(17) 0.139(8) Uiso 0.5 1 d D U P B 1
C12 C 0.709(3) 0.4969(14) 0.998(3) 0.106(12) Uiso 0.5 1 d D U P B 1
C13 C 0.678(3) 0.3944(14) 1.038(3) 0.124(11) Uiso 0.5 1 d D U P B 1
C14 C 0.492(3) 0.3636(13) 0.961(3) 0.143(8) Uiso 0.5 1 d D U P B 1
C15 C 0.378(4) 0.364(2) 0.965(4) 0.147(8) Uiso 0.5 1 d D U P B 1
C16 C 0.337(6) 0.317(2) 0.971(4) 0.153(9) Uiso 0.5 1 d D U P B 1
C17 C 0.254(6) 0.308(3) 1.012(5) 0.161(15) Uiso 0.5 1 d D U P B 1
N7B N 0.631(3) 0.4351(8) 0.9891(19) 0.138(8) Uiso 0.5 1 d D U P C 2
N8B N 0.594(2) 0.3630(6) 0.9918(18) 0.146(7) Uiso 0.5 1 d D U P C 2
C9B C 0.716(3) 0.4152(12) 1.040(2) 0.137(8) Uiso 0.5 1 d D U P C 2
C10B C 0.692(3) 0.3688(12) 1.042(2) 0.142(8) Uiso 0.5 1 d D U P C 2
C11B C 0.564(2) 0.4021(6) 0.9640(17) 0.140(8) Uiso 0.5 1 d D U P C 2
C12B C 0.652(4) 0.4816(9) 0.986(3) 0.144(12) Uiso 0.5 1 d D U P C 2
C13B C 0.470(3) 0.4099(11) 0.912(3) 0.145(11) Uiso 0.5 1 d D U P C 2
C14B C 0.526(3) 0.3266(4) 0.967(3) 0.146(8) Uiso 0.5 1 d D U P C 2
C15B C 0.601(4) 0.2918(7) 0.949(3) 0.150(9) Uiso 0.5 1 d D U P C 2
C16B C 0.551(4) 0.2500 0.973(3) 0.161(10) Uiso 1 2 d DS U P C 2
C17B C 0.646(5) 0.2189(14) 0.981(5) 0.160(13) Uiso 0.5 1 d D U P C 2
N9 N 0.045(4) 0.3812(16) 1.046(2) 0.212(10) Uiso 0.5 1 d D U P D 1
N10 N -0.014(3) 0.3736(13) 0.929(2) 0.208(10) Uiso 0.5 1 d D U P D 1
C18 C -0.043(5) 0.3536(19) 1.033(3) 0.210(10) Uiso 0.5 1 d D U P D 1
C19 C -0.080(4) 0.3488(19) 0.958(3) 0.211(10) Uiso 0.5 1 d D U P D 1
C20 C 0.058(3) 0.3920(13) 0.983(3) 0.210(11) Uiso 0.5 1 d D U P D 1
C21 C 0.111(7) 0.396(3) 1.112(4) 0.203(14) Uiso 0.5 1 d D U P D 1
C22 C 0.139(4) 0.420(2) 0.971(4) 0.207(13) Uiso 0.5 1 d D U P D 1
C23 C -0.002(5) 0.3845(19) 0.861(3) 0.207(11) Uiso 0.5 1 d D U P D 1
C24 C 0.006(4) 0.338(2) 0.827(3) 0.210(11) Uiso 0.5 1 d D U P D 1
C25 C 0.126(4) 0.335(3) 0.848(6) 0.211(13) Uiso 0.5 1 d D U P D 1
C26 C 0.137(7) 0.288(3) 0.816(6) 0.22(2) Uiso 0.5 1 d D U P D 1
N9B N 0.020(4) 0.4020(17) 0.986(3) 0.212(11) Uiso 0.5 1 d D U P E 2
N10B N -0.011(4) 0.3396(17) 1.037(3) 0.212(10) Uiso 0.5 1 d D U P E 2
C18B C -0.054(5) 0.379(2) 0.936(3) 0.212(11) Uiso 0.5 1 d D U P E 2
C19B C -0.074(4) 0.339(2) 0.968(3) 0.210(10) Uiso 0.5 1 d D U P E 2
C20B C 0.049(3) 0.3784(18) 1.050(3) 0.211(11) Uiso 0.5 1 d D U P E 2
C21B C 0.078(6) 0.442(2) 0.995(6) 0.217(14) Uiso 0.5 1 d D U P E 2
C22B C 0.122(7) 0.381(4) 1.127(3) 0.203(14) Uiso 0.5 1 d D U P E 2
C23B C 0.009(6) 0.311(2) 1.097(4) 0.213(11) Uiso 0.5 1 d D U P E 2
C24B C 0.081(7) 0.270(3) 1.106(5) 0.212(11) Uiso 0.5 1 d D U P E 2
C25B C 0.037(7) 0.2500 1.030(5) 0.218(12) Uiso 1 2 d DS U P E 2
C26B C -0.057(7) 0.218(3) 1.003(6) 0.213(13) Uiso 0.5 1 d D U P E 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
Se3 Sn1 Se2 116.23(9) . .
Se3 Sn1 Se5 127.77(9) . .
Se2 Sn1 Se5 115.84(10) . .
Se3 Sn1 Se4 89.98(7) . .
Se2 Sn1 Se4 93.88(9) . .
Se5 Sn1 Se4 90.43(8) . .
Se3 Sn1 Se1 86.25(7) . .
Se2 Sn1 Se1 88.24(6) . .
Se5 Sn1 Se1 91.48(7) . .
Se4 Sn1 Se1 176.20(8) . .
Se9 Sn2 Se2 123.20(8) . .
Se9 Sn2 Se6 120.25(8) . .
Se2 Sn2 Se6 116.54(8) . .
Se9 Sn2 Se10 89.24(6) . .
Se2 Sn2 Se10 91.42(7) . .
Se6 Sn2 Se10 90.39(8) . .
Se9 Sn2 Se1 92.62(6) . .
Se2 Sn2 Se1 88.92(7) . .
Se6 Sn2 Se1 87.27(6) . .
Se10 Sn2 Se1 177.53(8) . .
Se7 Sn3 Se3 119.17(7) . .
Se7 Sn3 Se6 121.03(7) . .
Se3 Sn3 Se6 119.57(8) . .
Se7 Sn3 Se1 98.93(6) . .
Se3 Sn3 Se1 87.55(7) . .
Se6 Sn3 Se1 88.24(6) . .
Se7 Sn3 Se8 88.49(6) . .
Se3 Sn3 Se8 88.42(7) . .
Se6 Sn3 Se8 88.33(7) . .
Se1 Sn3 Se8 172.56(7) . .
Se10 Sn4 Se13 122.08(7) . .
Se10 Sn4 Se12 123.60(8) . .
Se13 Sn4 Se12 114.29(6) . .
Se10 Sn4 Se9 89.67(7) . .
Se13 Sn4 Se9 88.61(6) . .
Se12 Sn4 Se9 93.71(6) . .
Se10 Sn4 Se11 93.73(7) . .
Se13 Sn4 Se11 87.61(6) . .
Se12 Sn4 Se11 86.35(5) . .
Se9 Sn4 Se11 175.88(7) . .
Se8 Sn5 Se14 121.70(8) 1_655 .
Se8 Sn5 Se12 121.06(8) 1_655 .
Se14 Sn5 Se12 116.93(6) . .
Se8 Sn5 Se11 97.42(6) 1_655 .
Se14 Sn5 Se11 89.48(6) . .
Se12 Sn5 Se11 88.42(6) . .
Se8 Sn5 Se7 88.15(6) 1_655 1_655
Se14 Sn5 Se7 89.10(6) . 1_655
Se12 Sn5 Se7 87.16(6) . 1_655
Se11 Sn5 Se7 174.16(6) . 1_655
Se15 Sn6 Se13 117.19(7) . .
Se15 Sn6 Se14 128.00(7) . .
Se13 Sn6 Se14 114.81(7) . .
Se15 Sn6 Se16 90.50(8) . .
Se13 Sn6 Se16 93.57(7) . .
Se14 Sn6 Se16 86.91(7) . .
Se15 Sn6 Se11 91.77(7) . .
Se13 Sn6 Se11 89.25(7) . .
Se14 Sn6 Se11 88.27(6) . .
Se16 Sn6 Se11 175.10(7) . .
Se16 Sn7 Se19 123.82(9) . .
Se16 Sn7 Se18 119.36(8) . .
Se19 Sn7 Se18 115.11(9) . .
Se16 Sn7 Se15 92.40(8) . .
Se19 Sn7 Se15 94.36(8) . .
Se18 Sn7 Se15 96.48(8) . .
Se16 Sn7 Se17 84.22(8) . .
Se19 Sn7 Se17 86.02(7) . .
Se18 Sn7 Se17 86.81(8) . .
Se15 Sn7 Se17 176.14(8) . .
Se20 Sn8 Se21 17.7(3) . .
Se20 Sn8 Se21 17.7(3) . 4_565
Se21 Sn8 Se21 26.3(7) . 4_565
Se20 Sn8 Se17 126.1(3) . .
Se21 Sn8 Se17 113.4(4) . .
Se21 Sn8 Se17 113.4(4) 4_565 .
Se20 Sn8 Se18 114.36(17) . .
Se21 Sn8 Se18 108.0(4) . .
Se21 Sn8 Se18 131.7(3) 4_565 .
Se17 Sn8 Se18 97.49(7) . .
Se20 Sn8 Se18 114.36(17) . 4_565
Se21 Sn8 Se18 131.7(3) . 4_565
Se21 Sn8 Se18 108.0(4) 4_565 4_565
Se17 Sn8 Se18 97.49(7) . 4_565
Se18 Sn8 Se18 103.47(12) . 4_565
Sn3 Se1 Sn2 85.62(6) . .
Sn3 Se1 Sn1 85.86(6) . .
Sn2 Se1 Sn1 84.95(6) . .
Sn2 Se2 Sn1 94.53(7) . .
Sn3 Se3 Sn1 94.57(6) . .
Sn1 Se4 Sn1 85.26(10) . 4_575
Sn1 Se5 Sn1 87.69(11) 4_575 .
Sn2 Se6 Sn3 93.32(7) . .
Sn3 Se7 Sn5 86.39(6) . 1_455
Sn5 Se8 Sn3 87.69(6) 1_455 .
Sn2 Se9 Sn4 86.93(7) . .
Sn4 Se10 Sn2 86.09(6) . .
Sn5 Se11 Sn6 85.21(6) . .
Sn5 Se11 Sn4 85.93(6) . .
Sn6 Se11 Sn4 85.06(6) . .
Sn4 Se12 Sn5 94.45(6) . .
Sn6 Se13 Sn4 94.82(6) . .
Sn5 Se14 Sn6 92.47(7) . .
Sn6 Se15 Sn7 88.32(8) . .
Sn7 Se16 Sn6 88.06(8) . .
Sn8 Se17 Sn7 82.29(8) . 4_565
Sn8 Se17 Sn7 82.29(8) . .
Sn7 Se17 Sn7 79.99(9) 4_565 .
Sn7 Se18 Sn8 90.75(8) . .
Sn7 Se19 Sn7 99.39(10) 4_565 .
Se21 Se20 Se21 96(4) 4_565 .
Se21 Se20 Sn8 87.5(15) 4_565 .
Se21 Se20 Sn8 87.5(15) . .
Se20 Se21 Se21 41.8(19) . 4_565
Se20 Se21 Sn8 74.8(15) . .
Se21 Se21 Sn8 76.9(3) 4_565 .
N3 Mn1 N2 75.7(8) . .
N3 Mn1 N1 139.6(8) . .
N2 Mn1 N1 74.4(6) . .
N3 Mn1 N5 128.5(11) . .
N2 Mn1 N5 145.3(8) . .
N1 Mn1 N5 91.0(9) . .
N3 Mn1 N5B 119.5(12) . .
N2 Mn1 N5B 159.5(10) . .
N1 Mn1 N5B 97.0(10) . .
N3 Mn1 N6 87(2) . .
N2 Mn1 N6 129.1(13) . .
N1 Mn1 N6 91(3) . .
N5 Mn1 N6 81.4(11) . .
N3 Mn1 N6B 89(3) . .
N2 Mn1 N6B 127.8(16) . .
N1 Mn1 N6B 88(3) . .
N5B Mn1 N6B 69.3(15) . .
N3 Mn1 N4 78.5(9) . .
N2 Mn1 N4 83.4(8) . .
N1 Mn1 N4 123.7(8) . .
N5 Mn1 N4 78.9(9) . .
N6 Mn1 N4 140(2) . .
N3 Mn1 N4B 92.3(11) . .
N2 Mn1 N4B 95.9(10) . .
N1 Mn1 N4B 117.2(11) . .
N5B Mn1 N4B 71.1(11) . .
N6B Mn1 N4B 135(2) . .
C1 N1 Mn1 111.3(11) . .
C1 N1 H1C 109.4 . .
Mn1 N1 H1C 109.4 . .
C1 N1 H1D 109.4 . .
Mn1 N1 H1D 109.4 . .
H1C N1 H1D 108.0 . .
C2 N2 C3 111.9(18) . .
C2 N2 Mn1 111.7(11) . .
C3 N2 Mn1 109.7(16) . .
C2 N2 H2C 107.8 . .
C3 N2 H2C 107.8 . .
Mn1 N2 H2C 107.8 . .
C4 N3 Mn1 108.5(14) . .
C4 N3 H3C 110.0 . .
Mn1 N3 H3C 110.0 . .
C4 N3 H3D 110.0 . .
Mn1 N3 H3D 110.0 . .
H3C N3 H3D 108.4 . .
N1 C1 C2 107.0(15) . .
N1 C1 H1A 110.3 . .
C2 C1 H1A 110.3 . .
N1 C1 H1B 110.3 . .
C2 C1 H1B 110.3 . .
H1A C1 H1B 108.6 . .
N2 C2 C1 109.4(15) . .
N2 C2 H2A 109.8 . .
C1 C2 H2A 109.8 . .
N2 C2 H2B 109.8 . .
C1 C2 H2B 109.8 . .
H2A C2 H2B 108.2 . .
C4 C3 N2 109(2) . .
C4 C3 H3A 109.9 . .
N2 C3 H3A 109.9 . .
C4 C3 H3B 109.9 . .
N2 C3 H3B 109.9 . .
H3A C3 H3B 108.3 . .
C3 C4 N3 110(2) . .
C3 C4 H4A 109.6 . .
N3 C4 H4A 109.6 . .
C3 C4 H4B 109.6 . .
N3 C4 H4B 109.6 . .
H4A C4 H4B 108.2 . .
C5 N4 Mn1 104.9(19) . .
C5 N4 H4C 110.8 . .
Mn1 N4 H4C 110.8 . .
C5 N4 H4D 110.8 . .
Mn1 N4 H4D 110.8 . .
H4C N4 H4D 108.8 . .
C7 N5 C6 113(3) . .
C7 N5 Mn1 99.7(16) . .
C6 N5 Mn1 109.1(19) . .
C7 N5 H5B 111.4 . .
C6 N5 H5B 111.4 . .
Mn1 N5 H5B 111.4 . .
C8 N6 Mn1 103(2) . .
C8 N6 H6C 111.2 . .
Mn1 N6 H6C 111.2 . .
C8 N6 H6D 111.2 . .
Mn1 N6 H6D 111.2 . .
H6C N6 H6D 109.2 . .
N4 C5 C6 114(3) . .
N4 C5 H5A 108.8 . .
C6 C5 H5A 108.8 . .
N4 C5 H5C 108.8 . .
C6 C5 H5C 108.8 . .
H5A C5 H5C 107.7 . .
N5 C6 C5 114(3) . .
N5 C6 H6A 108.7 . .
C5 C6 H6A 108.7 . .
N5 C6 H6B 108.7 . .
C5 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
N5 C7 C8 109(3) . .
N5 C7 H7A 109.8 . .
C8 C7 H7A 109.8 . .
N5 C7 H7B 109.8 . .
C8 C7 H7B 109.8 . .
H7A C7 H7B 108.2 . .
N6 C8 C7 115(4) . .
N6 C8 H8A 108.4 . .
C7 C8 H8A 108.4 . .
N6 C8 H8B 108.4 . .
C7 C8 H8B 108.4 . .
H8A C8 H8B 107.5 . .
C5B N4B Mn1 110(3) . .
C5B N4B H4BA 109.8 . .
Mn1 N4B H4BA 109.8 . .
C5B N4B H4BB 109.8 . .
Mn1 N4B H4BB 109.8 . .
H4BA N4B H4BB 108.2 . .
C6B N5B C7B 101(3) . .
C6B N5B Mn1 120(2) . .
C7B N5B Mn1 115(2) . .
C6B N5B H5BC 106.8 . .
C7B N5B H5BC 106.8 . .
Mn1 N5B H5BC 106.8 . .
C8B N6B Mn1 120(3) . .
C8B N6B H6BC 107.3 . .
Mn1 N6B H6BC 107.3 . .
C8B N6B H6BD 107.3 . .
Mn1 N6B H6BD 107.3 . .
H6BC N6B H6BD 106.9 . .
N4B C5B C6B 114(3) . .
N4B C5B H5BA 108.7 . .
C6B C5B H5BA 108.7 . .
N4B C5B H5BB 108.7 . .
C6B C5B H5BB 108.7 . .
H5BA C5B H5BB 107.6 . .
N5B C6B C5B 100(3) . .
N5B C6B H6BA 111.9 . .
C5B C6B H6BA 111.9 . .
N5B C6B H6BB 111.9 . .
C5B C6B H6BB 111.9 . .
H6BA C6B H6BB 109.6 . .
N5B C7B C8B 108(3) . .
N5B C7B H7BA 110.1 . .
C8B C7B H7BA 110.1 . .
N5B C7B H7BB 110.1 . .
C8B C7B H7BB 110.1 . .
H7BA C7B H7BB 108.4 . .
N6B C8B C7B 105(5) . .
N6B C8B H8BA 110.8 . .
C7B C8B H8BA 110.8 . .
N6B C8B H8BB 110.8 . .
C7B C8B H8BB 110.8 . .
H8BA C8B H8BB 108.9 . .
C27 N11 C27 144.4(18) . 4_575
C27 N11 C29 108.9(9) . .
C27 N11 C29 37.1(10) 4_575 .
C27 N11 C29 37.1(10) . 4_575
C27 N11 C29 108.9(9) 4_575 4_575
C29 N11 C29 72.1(8) . 4_575
C27 N11 C30 76.9(17) . 4_575
C27 N11 C30 138.0(19) 4_575 4_575
C29 N11 C30 173(2) . 4_575
C29 N11 C30 113.1(16) 4_575 4_575
C27 N11 C30 138.0(19) . .
C27 N11 C30 76.9(17) 4_575 .
C29 N11 C30 113.1(16) . .
C29 N11 C30 173(2) 4_575 .
C30 N11 C30 61(3) 4_575 .
C28 N12 C28 143.9(18) . 4_575
C28 N12 C29 36.7(10) . 4_575
C28 N12 C29 108.7(9) 4_575 4_575
C28 N12 C29 108.7(9) . .
C28 N12 C29 36.7(10) 4_575 .
C29 N12 C29 72.4(8) 4_575 .
C28 N12 C32 107.6(7) . .
C28 N12 C32 107.6(7) 4_575 .
C29 N12 C32 143.7(4) 4_575 .
C29 N12 C32 143.7(4) . .
C29 C27 C31 89(3) 4_575 4_575
C29 C27 N11 72.1(10) 4_575 .
C31 C27 N11 157(6) 4_575 .
C29 C27 C28 36.2(17) 4_575 .
C31 C27 C28 56.8(13) 4_575 .
N11 C27 C28 107.4(9) . .
C29 C27 C30 124(2) 4_575 4_575
C31 C27 C30 140(4) 4_575 4_575
N11 C27 C30 53.0(11) . 4_575
C28 C27 C30 160.0(14) . 4_575
C29 C28 C31 90(3) 4_575 4_575
C29 C28 N12 71.8(10) 4_575 .
C31 C28 N12 158(6) 4_575 .
C29 C28 C27 36.6(17) 4_575 .
C31 C28 C27 57.5(13) 4_575 .
N12 C28 C27 107.5(9) . .
C28 C29 C27 107(3) 4_575 4_575
C28 C29 N12 71.5(10) 4_575 .
C27 C29 N12 167(7) 4_575 .
C28 C29 N11 167(7) 4_575 .
C27 C29 N11 70.8(10) 4_575 .
N12 C29 N11 107.5(7) . .
C28 C29 C31 56(2) 4_575 .
C27 C29 C31 57(2) 4_575 .
N12 C29 C31 126.3(8) . .
N11 C29 C31 126.2(8) . .
C28 C29 C29 124.8(13) 4_575 4_575
C27 C29 C29 124.2(13) 4_575 4_575
N12 C29 C29 53.8(4) . 4_575
N11 C29 C29 53.9(4) . 4_575
C31 C29 C29 176(2) . 4_575
N11 C30 C30 59.4(17) . 4_575
N11 C30 C27 50.1(8) . 4_575
C30 C30 C27 109.4(11) 4_575 4_575
C28 C31 C27 65.7(19) 4_575 4_575
C28 C31 C29 34.0(10) 4_575 .
C27 C31 C29 34.4(10) 4_575 .
N12 C32 C33 106.1(14) . .
C32 C33 C34 98.0(13) . .
C35 C34 C35 144(10) 4_575 .
C35 C34 C33 99.1(13) 4_575 .
C35 C34 C33 99.0(13) . .
N13 N13 C39 142(2) 4_575 4_575
N13 N13 C38 83.7(8) 4_575 .
C39 N13 C38 132(3) 4_575 .
N13 N13 C36 167.2(19) 4_575 .
C39 N13 C36 33(3) 4_575 .
C38 N13 C36 105.4(6) . .
N13 N13 C39 30.5(14) 4_575 .
C39 N13 C39 112(4) 4_575 .
C38 N13 C39 112.8(11) . .
C36 N13 C39 141.7(14) . .
N13 N13 C36 10.6(17) 4_575 4_575
C39 N13 C36 136(2) 4_575 4_575
C38 N13 C36 91.3(16) . 4_575
C36 N13 C36 157(3) . 4_575
C39 N13 C36 27(2) . 4_575
C40 N14 C38 98(5) 4_575 .
C40 N14 C41 92(5) 4_575 .
C38 N14 C41 129.3(9) . .
C40 N14 C37 79(9) 4_575 .
C38 N14 C37 111.3(7) . .
C41 N14 C37 119.4(8) . .
C39 C36 N13 56(2) 4_575 .
C39 C36 C37 147(5) 4_575 .
N13 C36 C37 106.9(7) . .
C39 C36 N13 56(2) 4_575 4_575
N13 C36 N13 2.2(3) . 4_575
C37 C36 N13 108.4(6) . 4_575
N14 C37 C40 17(3) . 4_575
N14 C37 C36 104.4(6) . .
C40 C37 C36 105.0(13) 4_575 .
N14 C38 N14 120.5(18) 4_575 .
N14 C38 N13 112.0(6) 4_575 4_575
N14 C38 N13 124.5(16) . 4_575
N14 C38 N13 124.5(16) 4_575 .
N14 C38 N13 112.0(6) . .
N13 C38 N13 12.6(17) 4_575 .
N14 C38 C40 127.0(9) 4_575 4_575
N14 C38 C40 17(4) . 4_575
N13 C38 C40 121.0(9) 4_575 4_575
N13 C38 C40 108.5(18) . 4_575
N14 C38 C40 17(4) 4_575 .
N14 C38 C40 127.0(9) . .
N13 C38 C40 108.5(18) 4_575 .
N13 C38 C40 121.0(9) . .
C40 C38 C40 128(3) 4_575 .
C36 C39 N13 90(3) 4_575 4_575
C36 C39 N13 97(3) 4_575 .
N13 C39 N13 7.4(13) 4_575 .
N14 C40 C37 84(10) 4_575 4_575
N14 C40 C38 65(2) 4_575 .
C37 C40 C38 106(4) 4_575 .
N14 C40 C41 71(5) 4_575 4_575
C37 C40 C41 116(5) 4_575 4_575
C38 C40 C41 115(2) . 4_575
N14 C41 C40 17(3) . 4_575
N14 C41 C42 108.2(15) . .
C40 C41 C42 114(2) 4_575 .
C43 C42 C41 98.5(13) . 4_575
C43 C42 C41 98.5(13) . .
C41 C42 C41 122(2) 4_575 .
C42 C43 C44 98.6(13) . 4_575
C42 C43 C44 98.6(13) . .
C44 C43 C44 147(6) 4_575 .
C43 C44 C17 102(4) . 2_657
C11 N7 C9 106.9(9) . .
C11 N7 C12 143.6(15) . .
C9 N7 C12 109.5(10) . .
C11 N8 C10 106.4(9) . .
C11 N8 C14 114.8(11) . .
C10 N8 C14 138.9(15) . .
N7 C9 C10 106.0(9) . .
N8 C10 C9 106.5(9) . .
N8 C11 N7 114.3(6) . .
N8 C11 C13 123.4(9) . .
N7 C11 C13 122.3(9) . .
N8 C14 C15 106(4) . .
C14 C15 C16 112(5) . .
C15 C16 C17 121(7) . .
C16 C17 C44 123(7) . 2_647
C11B N7B C9B 105.6(8) . .
C11B N7B C12B 146.5(15) . .
C9B N7B C12B 107.9(10) . .
C11B N8B C10B 107.3(9) . .
C11B N8B C14B 116.8(11) . .
C10B N8B C14B 135.9(15) . .
N7B C9B C10B 106.9(9) . .
N8B C10B C9B 105.8(9) . .
N8B C11B N7B 114.5(6) . .
N8B C11B C13B 124.3(9) . .
N7B C11B C13B 121.2(9) . .
N8B C14B C15B 101.4(9) . .
C17B C15B C16B 75(2) 4_565 .
C17B C15B C14B 120(4) 4_565 .
C16B C15B C14B 96.5(8) . .
C15B C16B C15B 108(3) . 4_565
C15B C16B C17B 30(4) . 4_565
C15B C16B C17B 95.7(8) 4_565 4_565
C15B C16B C17B 95.7(8) . .
C15B C16B C17B 30(4) 4_565 .
C17B C16B C17B 74(4) 4_565 .
C15B C17B C16B 75(2) 4_565 .
C15B C17B C17B 114(3) 4_565 4_565
C16B C17B C17B 53.2(19) . 4_565
C20 N9 C18 107.3(9) . .
C20 N9 C21 124(7) . .
C18 N9 C21 129(7) . .
C20 N10 C19 107.1(9) . .
C20 N10 C23 113.4(11) . .
C19 N10 C23 139.5(16) . .
N9 C18 C19 106.6(9) . .
N10 C19 C18 106.8(9) . .
N9 C20 N10 112.3(7) . .
N9 C20 C22 126.7(8) . .
N10 C20 C22 121.0(7) . .
N10 C23 C24 104.0(14) . .
C25 C24 C23 98.1(13) . .
C26 C25 C24 99.1(13) . .
C18B N9B C20B 110.4(9) . .
C18B N9B C21B 141(6) . .
C20B N9B C21B 108(6) . .
C19B N10B C20B 110.6(9) . .
C19B N10B C23B 136(2) . .
C20B N10B C23B 113.0(17) . .
C19B N10B C26B 66(4) . 4_565
C20B N10B C26B 160(4) . 4_565
C23B N10B C26B 73(4) . 4_565
N9B C18B C19B 107.1(9) . .
N10B C19B C18B 106.8(9) . .
N10B C19B C26B 71(4) . 4_565
C18B C19B C26B 160(4) . 4_565
N9B C20B N10B 105.1(6) . .
N9B C20B C22B 142(6) . .
N10B C20B C22B 113(6) . .
N10B C23B C24B 122(5) . .
N10B C23B C26B 64(4) . 4_565
C24B C23B C26B 82(4) . 4_565
C24B C24B C23B 143(5) 4_565 .
C24B C24B C25B 68(3) 4_565 .
C23B C24B C25B 98(5) . .
C24B C25B C24B 45(6) 4_565 .
C24B C25B C26B 128(9) 4_565 4_565
C24B C25B C26B 98(6) . 4_565
C24B C25B C26B 98(6) 4_565 .
C24B C25B C26B 128(9) . .
C26B C25B C26B 76(9) 4_565 .
C25B C26B C19B 135(7) . 4_565
C25B C26B N10B 107(5) . 4_565
C19B C26B N10B 43(3) 4_565 4_565
C25B C26B C26B 52(5) . 4_565
C19B C26B C26B 159(4) 4_565 4_565
N10B C26B C26B 156(3) 4_565 4_565
C25B C26B C23B 81(5) . 4_565
C19B C26B C23B 85(5) 4_565 4_565
N10B C26B C23B 43(3) 4_565 4_565
C26B C26B C23B 115(3) 4_565 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se3 2.553(2) .
Sn1 Se2 2.561(2) .
Sn1 Se5 2.568(2) .
Sn1 Se4 2.626(2) .
Sn1 Se1 2.774(2) .
Sn2 Se9 2.5111(19) .
Sn2 Se2 2.535(2) .
Sn2 Se6 2.565(2) .
Sn2 Se10 2.725(2) .
Sn2 Se1 2.7679(19) .
Sn3 Se7 2.526(2) .
Sn3 Se3 2.543(2) .
Sn3 Se6 2.5654(18) .
Sn3 Se1 2.722(2) .
Sn3 Se8 2.744(2) .
Sn4 Se10 2.522(2) .
Sn4 Se13 2.549(2) .
Sn4 Se12 2.5607(17) .
Sn4 Se9 2.695(2) .
Sn4 Se11 2.810(2) .
Sn5 Se8 2.5010(19) 1_655
Sn5 Se14 2.539(2) .
Sn5 Se12 2.5652(19) .
Sn5 Se11 2.7093(18) .
Sn5 Se7 2.7815(18) 1_655
Sn6 Se15 2.538(2) .
Sn6 Se13 2.5460(19) .
Sn6 Se14 2.5671(18) .
Sn6 Se16 2.678(2) .
Sn6 Se11 2.738(2) .
Sn7 Se16 2.501(2) .
Sn7 Se19 2.5291(19) .
Sn7 Se18 2.553(2) .
Sn7 Se15 2.632(3) .
Sn7 Se17 3.001(3) .
Sn8 Se20 2.406(10) .
Sn8 Se21 2.491(12) .
Sn8 Se21 2.491(12) 4_565
Sn8 Se17 2.520(3) .
Sn8 Se18 2.575(3) .
Sn8 Se18 2.575(3) 4_565
Se4 Sn1 2.626(2) 4_575
Se5 Sn1 2.568(2) 4_575
Se7 Sn5 2.7816(18) 1_455
Se8 Sn5 2.5010(19) 1_455
Se17 Sn7 3.001(3) 4_565
Se19 Sn7 2.5291(19) 4_565
Se20 Se21 0.759(14) 4_565
Se20 Se21 0.759(14) .
Se21 Se21 1.13(3) 4_565
Mn1 N3 2.286(17) .
Mn1 N2 2.293(18) .
Mn1 N1 2.296(16) .
Mn1 N5 2.301(17) .
Mn1 N5B 2.311(18) .
Mn1 N6 2.314(17) .
Mn1 N6B 2.314(17) .
Mn1 N4 2.34(2) .
Mn1 N4B 2.34(2) .
N1 C1 1.47(2) .
N1 H1C 0.9900 .
N1 H1D 0.9900 .
N2 C2 1.46(3) .
N2 C3 1.46(2) .
N2 H2C 1.0000 .
N3 C4 1.49(3) .
N3 H3C 0.9900 .
N3 H3D 0.9900 .
C1 C2 1.52(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.46(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N4 C5 1.480(15) .
N4 H4C 0.9900 .
N4 H4D 0.9900 .
N5 C7 1.479(15) .
N5 C6 1.481(15) .
N5 H5B 1.0000 .
N6 C8 1.483(15) .
N6 H6C 0.9900 .
N6 H6D 0.9900 .
C5 C6 1.51(3) .
C5 H5A 0.9900 .
C5 H5C 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.51(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
N4B C5B 1.481(15) .
N4B H4BA 0.9900 .
N4B H4BB 0.9900 .
N5B C6B 1.482(15) .
N5B C7B 1.482(15) .
N5B H5BC 1.0000 .
N6B C8B 1.482(15) .
N6B H6BC 0.9900 .
N6B H6BD 0.9900 .
C5B C6B 1.51(3) .
C5B H5BA 0.9900 .
C5B H5BB 0.9900 .
C6B H6BA 0.9900 .
C6B H6BB 0.9900 .
C7B C8B 1.51(3) .
C7B H7BA 0.9900 .
C7B H7BB 0.9900 .
C8B H8BA 0.9900 .
C8B H8BB 0.9900 .
N11 C27 1.367(10) .
N11 C27 1.367(10) 4_575
N11 C29 1.378(9) .
N11 C29 1.378(9) 4_575
N11 C30 1.424(10) 4_575
N11 C30 1.425(10) .
N12 C28 1.371(10) .
N12 C28 1.371(10) 4_575
N12 C29 1.374(9) 4_575
N12 C29 1.374(9) .
N12 C32 1.419(10) .
C27 C29 0.87(2) 4_575
C27 C31 1.30(3) 4_575
C27 C28 1.399(10) .
C27 C30 1.74(3) 4_575
C28 C29 0.86(2) 4_575
C28 C31 1.28(3) 4_575
C29 C28 0.86(2) 4_575
C29 C27 0.87(2) 4_575
C29 C31 1.546(10) .
C29 C29 1.622(18) 4_575
C30 C30 1.45(8) 4_575
C30 C27 1.74(3) 4_575
C31 C28 1.28(3) 4_575
C31 C27 1.30(3) 4_575
C32 C33 1.544(10) .
C33 C34 1.552(10) .
C34 C35 1.548(10) 4_575
C34 C35 1.548(10) .
N13 N13 0.30(4) 4_575
N13 C39 1.17(3) 4_575
N13 C38 1.345(8) .
N13 C36 1.408(9) .
N13 C39 1.418(10) .
N13 C36 1.70(4) 4_575
N14 C40 0.41(8) 4_575
N14 C38 1.278(8) .
N14 C41 1.328(8) .
N14 C37 1.364(9) .
C36 C39 0.77(6) 4_575
C36 C37 1.428(10) .
C36 N13 1.70(4) 4_575
C37 C40 1.35(7) 4_575
C38 N14 1.278(8) 4_575
C38 N13 1.345(8) 4_575
C38 C40 1.394(8) 4_575
C38 C40 1.394(8) .
C39 C36 0.77(6) 4_575
C39 N13 1.17(3) 4_575
C40 N14 0.41(8) 4_575
C40 C37 1.35(7) 4_575
C40 C41 1.40(4) 4_575
C41 C40 1.40(4) 4_575
C41 C42 1.552(10) .
C42 C43 1.550(10) .
C42 C41 1.552(10) 4_575
C43 C44 1.550(10) 4_575
C43 C44 1.550(10) .
C44 C17 1.88(10) 2_657
N7 C11 1.319(9) .
N7 C9 1.408(9) .
N7 C12 1.415(10) .
N8 C11 1.315(9) .
N8 C10 1.414(10) .
N8 C14 1.417(10) .
C9 C10 1.425(10) .
C11 C13 1.399(8) .
C14 C15 1.549(10) .
C15 C16 1.550(10) .
C16 C17 1.551(10) .
C17 C44 1.88(10) 2_647
N7B C11B 1.331(8) .
N7B C9B 1.415(10) .
N7B C12B 1.424(10) .
N8B C11B 1.305(8) .
N8B C10B 1.411(10) .
N8B C14B 1.415(10) .
C9B C10B 1.423(10) .
C11B C13B 1.400(8) .
C14B C15B 1.551(10) .
C15B C17B 0.80(10) 4_565
C15B C16B 1.549(10) .
C16B C15B 1.549(10) 4_565
C16B C17B 1.552(10) 4_565
C16B C17B 1.552(10) .
C17B C15B 0.80(10) 4_565
C17B C17B 1.86(8) 4_565
N9 C20 1.335(9) .
N9 C18 1.399(10) .
N9 C21 1.419(10) .
N10 C20 1.338(9) .
N10 C19 1.399(10) .
N10 C23 1.416(10) .
C18 C19 1.416(10) .
C20 C22 1.442(9) .
C23 C24 1.554(10) .
C24 C25 1.551(10) .
C25 C26 1.549(10) .
N9B C18B 1.376(10) .
N9B C20B 1.391(9) .
N9B C21B 1.421(10) .
N10B C19B 1.374(10) .
N10B C20B 1.392(9) .
N10B C23B 1.420(10) .
N10B C26B 1.88(11) 4_565
C18B C19B 1.408(10) .
C19B C26B 1.82(11) 4_565
C20B C22B 1.548(10) .
C23B C24B 1.549(10) .
C23B C26B 2.00(13) 4_565
C24B C24B 1.18(15) 4_565
C24B C25B 1.553(10) .
C25B C24B 1.553(10) 4_565
C25B C26B 1.555(10) 4_565
C25B C26B 1.555(10) .
C26B C19B 1.82(11) 4_565
C26B N10B 1.88(11) 4_565
C26B C26B 1.9(2) 4_565
C26B C23B 2.00(13) 4_565
