#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:41:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180049 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/43/7034320.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_7034320
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         'C39 H99 Cl Mn2 N18 Se21 Sn9'
_chemical_formula_sum            'C39 H99 Cl Mn2 N18 Se21 Sn9'
_chemical_formula_weight         3692.06
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 109.587(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4488(5)
_cell_length_b                   19.5108(5)
_cell_length_c                   26.6148(7)
_cell_measurement_reflns_used    16895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4740
_cell_measurement_theta_min      3.4130
_cell_volume                     9514.9(5)
_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 0.973
_diffrn_measured_fraction_theta_max 0.998
_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  0.0438
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47334
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.265
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62994
_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    2.577
_exptl_crystal_description       block
_exptl_crystal_F_000             6760
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.723
_refine_diff_density_min         -3.503
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         16760
_refine_ls_number_restraints     1791
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0553
_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)+(0.0400P)²+290.0000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13286
_reflns_number_total             16760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00620a2.cif
_cod_data_source_block           compound-3-CD10-8D
_cod_depositor_comments
'Adding full bibliography for 7034318--7034321.cif.'
_cod_database_code               7034320
#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+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Sn1 Sn 0.07452(4) 0.22367(5) -0.03129(3) 0.02144(19) Uani 1 1 d . . . . .
Sn2 Sn 0.01215(4) 0.24965(5) 0.08744(3) 0.01970(19) Uani 1 1 d . . . . .
Sn3 Sn 0.21023(4) 0.21420(4) 0.10532(3) 0.01910(18) Uani 1 1 d . . . . .
Sn4 Sn 0.39001(4) 0.19176(4) 0.20809(3) 0.01837(18) Uani 1 1 d . . . . .
Sn5 Sn 0.49252(4) 0.22829(5) 0.34716(3) 0.02051(19) Uani 1 1 d . . . . .
Sn6 Sn 0.59773(4) 0.19856(4) 0.25934(3) 0.01849(18) Uani 1 1 d . . . . .
Sn7 Sn 0.77836(4) 0.22862(4) 0.24834(3) 0.01963(19) Uani 1 1 d . . . . .
Sn8 Sn 0.97346(4) 0.26372(5) 0.32941(3) 0.0262(2) Uani 1 1 d . . . . .
Sn9 Sn 0.91265(4) 0.25931(5) 0.17795(3) 0.0237(2) Uani 1 1 d . . . . .
Se1 Se 0.08721(6) 0.14264(6) 0.05503(4) 0.0186(3) Uani 1 1 d . . . . .
Se2 Se -0.02562(6) 0.28971(7) -0.00889(5) 0.0240(3) Uani 1 1 d . . . . .
Se3 Se 0.20803(7) 0.25763(8) 0.01403(5) 0.0297(3) Uani 1 1 d . . . . .
Se4 Se 0.03064(7) 0.13227(7) -0.10221(5) 0.0266(3) Uani 1 1 d . . . . .
Se5 Se 0.06373(8) 0.31671(9) -0.10928(5) 0.0380(4) Uani 1 1 d . . . . .
Se6 Se 0.13666(7) 0.28715(9) 0.14929(6) 0.0417(4) Uani 1 1 d . . . . .
Se7 Se -0.05213(7) 0.16055(7) 0.12626(5) 0.0254(3) Uani 1 1 d . . . . .
Se8 Se -0.06568(8) 0.34696(7) 0.11008(6) 0.0330(3) Uani 1 1 d . . . . .
Se9 Se 0.28319(7) 0.10992(7) 0.15097(5) 0.0261(3) Uani 1 1 d . . . . .
Se10 Se 0.32573(7) 0.29312(7) 0.15474(5) 0.0264(3) Uani 1 1 d . . . . .
Se11 Se 0.49140(6) 0.29494(6) 0.26562(5) 0.0206(3) Uani 1 1 d . . . . .
Se12 Se 0.38116(7) 0.15394(8) 0.29786(5) 0.0301(3) Uani 1 1 d . . . . .
Se13 Se 0.49601(6) 0.13410(6) 0.18851(5) 0.0196(3) Uani 1 1 d . . . . .
Se14 Se 0.60865(6) 0.16117(7) 0.35412(5) 0.0216(3) Uani 1 1 d . . . . .
Se15 Se 0.49171(7) 0.28616(8) 0.42731(5) 0.0319(3) Uani 1 1 d . . . . .
Se16 Se 0.66055(7) 0.30337(6) 0.24113(5) 0.0226(3) Uani 1 1 d . . . . .
Se17 Se 0.70640(7) 0.12061(7) 0.25190(6) 0.0276(3) Uani 1 1 d . . . . .
Se18 Se 0.90425(7) 0.16598(7) 0.25416(5) 0.0259(3) Uani 1 1 d . . . . .
Se19 Se 0.84747(7) 0.28913(7) 0.33588(5) 0.0276(3) Uani 1 1 d . . . . .
Se20 Se 0.77858(7) 0.28546(8) 0.16077(5) 0.0304(3) Uani 1 1 d . . . . .
Se21 Se 0.99695(9) 0.33068(10) 0.25449(6) 0.0496(5) Uani 1 1 d . . . . .
Cl1 Cl 0.67858(19) 0.49625(19) 0.54403(13) 0.0374(8) Uani 1 1 d . . . . .
Mn1 Mn 0.24860(11) 0.39719(11) 0.30909(8) 0.0300(5) Uani 1 1 d . . . . .
N1 N 0.1390(13) 0.4135(11) 0.2407(9) 0.038(3) Uani 0.526(9) 1 d D U P A 1
H1A H 0.1468 0.4138 0.2058 0.045 Uiso 0.526(9) 1 calc R U P A 1
H1B H 0.1044 0.3762 0.2405 0.045 Uiso 0.526(9) 1 calc R U P A 1
N2 N 0.2075(11) 0.5001(11) 0.3288(9) 0.034(3) Uani 0.526(9) 1 d D U P A 1
H2A H 0.2255 0.5082 0.3678 0.041 Uiso 0.526(9) 1 calc R U P A 1
H2B H 0.2244 0.5381 0.3111 0.041 Uiso 0.526(9) 1 calc R U P A 1
N3 N 0.2168(13) 0.3488(11) 0.3759(9) 0.039(3) Uani 0.526(9) 1 d D U P A 1
H3A H 0.2284 0.3806 0.4066 0.047 Uiso 0.526(9) 1 calc R U P A 1
H3B H 0.1636 0.3398 0.3634 0.047 Uiso 0.526(9) 1 calc R U P A 1
N4 N 0.2158(18) 0.2885(14) 0.2936(10) 0.057(4) Uani 0.526(9) 1 d D U P A 1
H4A H 0.1640 0.2868 0.2704 0.068 Uiso 0.526(9) 1 calc R U P A 1
H4B H 0.2452 0.2673 0.2738 0.068 Uiso 0.526(9) 1 calc R U P A 1
N5 N 0.3239(13) 0.4879(13) 0.3388(10) 0.049(3) Uani 0.526(9) 1 d D U P A 1
H5A H 0.3032 0.5297 0.3182 0.059 Uiso 0.526(9) 1 calc R U P A 1
H5B H 0.3320 0.4966 0.3770 0.059 Uiso 0.526(9) 1 calc R U P A 1
N6 N 0.3343(14) 0.3756(13) 0.2742(11) 0.054(4) Uani 0.526(9) 1 d D U P A 1
H6A H 0.3657 0.3378 0.2940 0.064 Uiso 0.526(9) 1 calc R U P A 1
H6B H 0.3116 0.3611 0.2366 0.064 Uiso 0.526(9) 1 calc R U P A 1
C1 C 0.109(3) 0.482(2) 0.2506(17) 0.049(5) Uani 0.526(9) 1 d D U P A 1
H1C H 0.1305 0.5188 0.2350 0.059 Uiso 0.526(9) 1 calc R U P A 1
H1D H 0.0556 0.4824 0.2324 0.059 Uiso 0.526(9) 1 calc R U P A 1
C2 C 0.1254(14) 0.495(3) 0.3082(14) 0.045(4) Uani 0.526(9) 1 d D U P A 1
H2C H 0.1080 0.4575 0.3255 0.054 Uiso 0.526(9) 1 calc R U P A 1
H2D H 0.1029 0.5389 0.3139 0.054 Uiso 0.526(9) 1 calc R U P A 1
C3 C 0.2576(19) 0.2828(13) 0.3929(11) 0.050(4) Uani 0.526(9) 1 d D U P A 1
H3C H 0.3110 0.2886 0.4020 0.060 Uiso 0.526(9) 1 calc R U P A 1
H3D H 0.2469 0.2609 0.4230 0.060 Uiso 0.526(9) 1 calc R U P A 1
C4 C 0.224(2) 0.2462(16) 0.3425(11) 0.050(5) Uani 0.526(9) 1 d D U P A 1
H4C H 0.1757 0.2294 0.3410 0.060 Uiso 0.526(9) 1 calc R U P A 1
H4D H 0.2548 0.2057 0.3420 0.060 Uiso 0.526(9) 1 calc R U P A 1
C5 C 0.3940(15) 0.4677(17) 0.3306(12) 0.039(4) Uani 0.526(9) 1 d D U P A 1
H5C H 0.4259 0.5085 0.3353 0.047 Uiso 0.526(9) 1 calc R U P A 1
H5D H 0.4197 0.4333 0.3577 0.047 Uiso 0.526(9) 1 calc R U P A 1
C6 C 0.3803(18) 0.4390(15) 0.2768(12) 0.043(4) Uani 0.526(9) 1 d D U P A 1
H6C H 0.4268 0.4269 0.2715 0.051 Uiso 0.526(9) 1 calc R U P A 1
H6D H 0.3539 0.4724 0.2491 0.051 Uiso 0.526(9) 1 calc R U P A 1
N1B N 0.1775(17) 0.4485(16) 0.2324(12) 0.058(4) Uani 0.474(9) 1 d D U P A 2
H1E H 0.2051 0.4853 0.2220 0.069 Uiso 0.474(9) 1 calc R U P A 2
H1F H 0.1617 0.4145 0.2031 0.069 Uiso 0.474(9) 1 calc R U P A 2
N2B N 0.1698(16) 0.4529(15) 0.3462(12) 0.056(4) Uani 0.474(9) 1 d D U P A 2
H2E H 0.1368 0.4203 0.3553 0.067 Uiso 0.474(9) 1 calc R U P A 2
H2F H 0.1969 0.4801 0.3781 0.067 Uiso 0.474(9) 1 calc R U P A 2
N3B N 0.2941(16) 0.3407(13) 0.3878(11) 0.052(4) Uani 0.474(9) 1 d D U P A 2
H3E H 0.3457 0.3271 0.3959 0.062 Uiso 0.474(9) 1 calc R U P A 2
H3F H 0.2883 0.3668 0.4180 0.062 Uiso 0.474(9) 1 calc R U P A 2
N4B N 0.2541(15) 0.2866(13) 0.2862(11) 0.038(3) Uani 0.474(9) 1 d D U P A 2
H4E H 0.2296 0.2799 0.2474 0.046 Uiso 0.474(9) 1 calc R U P A 2
H4F H 0.3054 0.2711 0.2959 0.046 Uiso 0.474(9) 1 calc R U P A 2
N5B N 0.3616(13) 0.4161(12) 0.3644(9) 0.033(3) Uani 0.474(9) 1 d D U P A 2
H5E H 0.3602 0.4257 0.4006 0.040 Uiso 0.474(9) 1 calc R U P A 2
H5F H 0.3915 0.3745 0.3664 0.040 Uiso 0.474(9) 1 calc R U P A 2
N6B N 0.3129(12) 0.4379(12) 0.2539(9) 0.033(3) Uani 0.474(9) 1 d D U P A 2
H6E H 0.3138 0.4029 0.2271 0.039 Uiso 0.474(9) 1 calc R U P A 2
H6F H 0.2902 0.4802 0.2350 0.039 Uiso 0.474(9) 1 calc R U P A 2
C1B C 0.112(3) 0.478(3) 0.2432(19) 0.048(5) Uani 0.474(9) 1 d D U P A 2
H1G H 0.0946 0.5187 0.2202 0.057 Uiso 0.474(9) 1 calc R U P A 2
H1H H 0.0724 0.4437 0.2337 0.057 Uiso 0.474(9) 1 calc R U P A 2
C2B C 0.129(2) 0.498(3) 0.2997(14) 0.045(5) Uani 0.474(9) 1 d D U P A 2
H2G H 0.0821 0.5094 0.3042 0.054 Uiso 0.474(9) 1 calc R U P A 2
H2H H 0.1571 0.5414 0.3044 0.054 Uiso 0.474(9) 1 calc R U P A 2
C3B C 0.241(2) 0.2796(16) 0.3713(12) 0.047(4) Uani 0.474(9) 1 d D U P A 2
H3G H 0.2644 0.2421 0.3963 0.056 Uiso 0.474(9) 1 calc R U P A 2
H3H H 0.1972 0.2932 0.3793 0.056 Uiso 0.474(9) 1 calc R U P A 2
C4B C 0.215(2) 0.2480(17) 0.3176(12) 0.044(5) Uani 0.474(9) 1 d D U P A 2
H4G H 0.1615 0.2533 0.3012 0.053 Uiso 0.474(9) 1 calc R U P A 2
H4H H 0.2273 0.1986 0.3195 0.053 Uiso 0.474(9) 1 calc R U P A 2
C5B C 0.396(2) 0.4757(16) 0.3460(12) 0.037(4) Uani 0.474(9) 1 d D U P A 2
H5G H 0.3693 0.5189 0.3453 0.045 Uiso 0.474(9) 1 calc R U P A 2
H5H H 0.4480 0.4818 0.3686 0.045 Uiso 0.474(9) 1 calc R U P A 2
C6B C 0.3895(15) 0.452(2) 0.2919(11) 0.040(5) Uani 0.474(9) 1 d D U P A 2
H6G H 0.4186 0.4098 0.2953 0.048 Uiso 0.474(9) 1 calc R U P A 2
H6H H 0.4119 0.4873 0.2754 0.048 Uiso 0.474(9) 1 calc R U P A 2
Mn2 Mn 0.75602(9) 0.38689(10) 0.44297(7) 0.0198(4) Uani 1 1 d . . . . .
N7 N 0.7917(6) 0.4933(5) 0.4758(4) 0.025(2) Uani 1 1 d . . . . .
H7A H 0.7868 0.5261 0.4464 0.030 Uiso 1 1 calc R U . . .
H7B H 0.7614 0.5097 0.4968 0.030 Uiso 1 1 calc R U . . .
N8 N 0.8796(5) 0.3844(5) 0.4612(5) 0.028(2) Uani 1 1 d . . . . .
H8A H 0.9016 0.3500 0.4893 0.033 Uiso 1 1 calc R U . . .
H8B H 0.8903 0.3707 0.4288 0.033 Uiso 1 1 calc R U . . .
N9 N 0.7587(6) 0.3444(6) 0.5236(4) 0.030(3) Uani 1 1 d . . . . .
H9A H 0.8095 0.3412 0.5484 0.036 Uiso 1 1 calc R U . . .
H9B H 0.7306 0.3743 0.5397 0.036 Uiso 1 1 calc R U . . .
N10 N 0.7519(6) 0.2723(5) 0.4292(4) 0.025(2) Uani 1 1 d . . . . .
H10A H 0.7046 0.2597 0.4021 0.030 Uiso 1 1 calc R U . . .
H10B H 0.7914 0.2586 0.4155 0.030 Uiso 1 1 calc R U . . .
N11 N 0.6362(6) 0.4118(6) 0.4283(4) 0.027(2) Uani 1 1 d . . . . .
H11A H 0.6066 0.3694 0.4199 0.033 Uiso 1 1 calc R U . . .
H11B H 0.6305 0.4329 0.4605 0.033 Uiso 1 1 calc R U . . .
N12 N 0.7153(5) 0.4217(5) 0.3558(4) 0.024(2) Uani 1 1 d . . . . .
H12A H 0.7396 0.4651 0.3523 0.029 Uiso 1 1 calc R U . . .
H12B H 0.7276 0.3867 0.3333 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8699(7) 0.4868(7) 0.5106(5) 0.029(3) Uani 1 1 d . . . . .
H7C H 0.8734 0.4597 0.5428 0.035 Uiso 1 1 calc R U . . .
H7D H 0.8907 0.5328 0.5221 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9117(7) 0.4516(7) 0.4790(6) 0.029(3) Uani 1 1 d . . . . .
H8C H 0.9099 0.4800 0.4477 0.035 Uiso 1 1 calc R U . . .
H8D H 0.9635 0.4462 0.5016 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7250(8) 0.2752(8) 0.5126(5) 0.037(4) Uani 1 1 d . . . . .
H9C H 0.6720 0.2795 0.4929 0.045 Uiso 1 1 calc R U . . .
H9D H 0.7315 0.2510 0.5465 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7607(8) 0.2357(7) 0.4801(5) 0.031(3) Uani 1 1 d . . . . .
H10C H 0.8133 0.2300 0.5005 0.038 Uiso 1 1 calc R U . . .
H10D H 0.7385 0.1896 0.4722 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6120(7) 0.4598(7) 0.3830(5) 0.030(3) Uani 1 1 d . . . . .
H11C H 0.6337 0.5056 0.3941 0.036 Uiso 1 1 calc R U . . .
H11D H 0.5582 0.4644 0.3707 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6364(7) 0.4319(8) 0.3380(5) 0.030(3) Uani 1 1 d . . . . .
H12C H 0.6116 0.3877 0.3254 0.036 Uiso 1 1 calc R U . . .
H12D H 0.6220 0.4644 0.3077 0.036 Uiso 1 1 calc R U . . .
N13 N 0.8824(7) 0.5275(7) 0.2705(6) 0.050(4) Uani 1 1 d . . . . .
N14 N 0.8470(8) 0.5065(7) 0.1870(5) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.9284(10) 0.5623(10) 0.2496(8) 0.064(5) Uani 1 1 d . . . . .
H13A H 0.9685 0.5905 0.2687 0.076 Uiso 1 1 calc R U . . .
C14 C 0.9057(11) 0.5486(11) 0.1972(8) 0.065(5) Uani 1 1 d . . . . .
H14A H 0.9267 0.5652 0.1720 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8318(9) 0.4955(8) 0.2301(7) 0.044(4) Uani 1 1 d . . . . .
C16 C 0.8913(9) 0.5243(11) 0.3276(7) 0.059(5) Uani 1 1 d . . . . .
H16A H 0.8520 0.4967 0.3325 0.089 Uiso 1 1 calc R U . . .
H16B H 0.8893 0.5708 0.3411 0.089 Uiso 1 1 calc R U . . .
H16C H 0.9385 0.5035 0.3473 0.089 Uiso 1 1 calc R U . . .
C17 C 0.7718(13) 0.4556(12) 0.2375(8) 0.082(7) Uani 1 1 d . . . . .
H17A H 0.7411 0.4369 0.2032 0.124 Uiso 1 1 calc R U . . .
H17B H 0.7423 0.4854 0.2519 0.124 Uiso 1 1 calc R U . . .
H17C H 0.7919 0.4180 0.2625 0.124 Uiso 1 1 calc R U . . .
C18 C 0.8093(11) 0.4792(10) 0.1340(7) 0.063(5) Uani 1 1 d . . . . .
H18A H 0.7762 0.4420 0.1369 0.076 Uiso 1 1 calc R U . . .
H18B H 0.8458 0.4588 0.1199 0.076 Uiso 1 1 calc R U . . .
C19 C 0.7645(13) 0.5329(12) 0.0938(9) 0.084(7) Uani 1 1 d . . . . .
H19A H 0.7976 0.5704 0.0914 0.101 Uiso 1 1 calc R U . . .
H19B H 0.7452 0.5111 0.0582 0.101 Uiso 1 1 calc R U . . .
C20 C 0.7049(15) 0.5619(14) 0.1064(11) 0.109(10) Uani 1 1 d . . . . .
H20A H 0.7235 0.5864 0.1409 0.131 Uiso 1 1 calc R U . . .
H20B H 0.6718 0.5250 0.1098 0.131 Uiso 1 1 calc R U . . .
C21 C 0.6612(16) 0.6140(13) 0.0605(11) 0.125(11) Uani 1 1 d . . . . .
H21A H 0.6092 0.6021 0.0479 0.187 Uiso 1 1 calc R U . . .
H21B H 0.6800 0.6110 0.0307 0.187 Uiso 1 1 calc R U . . .
H21C H 0.6675 0.6608 0.0746 0.187 Uiso 1 1 calc R U . . .
N15 N 0.5170(9) 0.1392(8) 0.0578(7) 0.024(3) Uani 0.559(12) 1 d D U P B 1
N16 N 0.5266(9) 0.2421(8) 0.0861(7) 0.026(3) Uani 0.559(12) 1 d D U P B 1
C22 C 0.5892(9) 0.1492(11) 0.0832(10) 0.027(4) Uani 0.559(12) 1 d D U P B 1
H22A H 0.6275 0.1169 0.0881 0.033 Uiso 0.559(12) 1 calc R U P B 1
C23 C 0.5951(8) 0.2165(11) 0.1004(10) 0.026(4) Uani 0.559(12) 1 d D U P B 1
H23A H 0.6389 0.2402 0.1187 0.032 Uiso 0.559(12) 1 calc R U P B 1
C24 C 0.4783(7) 0.1949(9) 0.0593(8) 0.024(3) Uani 0.559(12) 1 d D U P B 1
C26 C 0.3967(9) 0.2030(15) 0.0358(11) 0.027(5) Uani 0.559(12) 1 d D U P B 1
H26A H 0.3732 0.1590 0.0375 0.040 Uiso 0.559(12) 1 calc R U P B 1
H26B H 0.3834 0.2176 -0.0014 0.040 Uiso 0.559(12) 1 calc R U P B 1
H26C H 0.3805 0.2375 0.0562 0.040 Uiso 0.559(12) 1 calc R U P B 1
N15B N 0.4724(11) 0.1428(9) 0.0472(9) 0.027(4) Uani 0.441(12) 1 d D U P B 2
N16B N 0.4814(11) 0.2457(9) 0.0750(9) 0.026(4) Uani 0.441(12) 1 d D U P B 2
C22B C 0.4028(10) 0.1654(14) 0.0345(12) 0.027(4) Uani 0.441(12) 1 d D U P B 2
H22B H 0.3591 0.1404 0.0181 0.032 Uiso 0.441(12) 1 calc R U P B 2
C23B C 0.4097(10) 0.2341(13) 0.0508(11) 0.025(4) Uani 0.441(12) 1 d D U P B 2
H23B H 0.3712 0.2662 0.0458 0.030 Uiso 0.441(12) 1 calc R U P B 2
C24B C 0.5205(8) 0.1906(11) 0.0714(11) 0.026(4) Uani 0.441(12) 1 d D U P B 2
C26B C 0.6026(11) 0.180(2) 0.0945(13) 0.026(6) Uani 0.441(12) 1 d D U P B 2
H26D H 0.6134 0.1412 0.1191 0.038 Uiso 0.441(12) 1 calc R U P B 2
H26E H 0.6256 0.2216 0.1138 0.038 Uiso 0.441(12) 1 calc R U P B 2
H26F H 0.6219 0.1712 0.0655 0.038 Uiso 0.441(12) 1 calc R U P B 2
C25 C 0.4889(9) 0.0757(7) 0.0318(7) 0.051(4) Uani 1 1 d D . . . .
H25A H 0.4357 0.0788 0.0158 0.076 Uiso 0.559(12) 1 calc R U P B 1
H25B H 0.5016 0.0385 0.0580 0.076 Uiso 0.559(12) 1 calc R U P B 1
H25C H 0.5101 0.0666 0.0039 0.076 Uiso 0.559(12) 1 calc R U P B 1
H25D H 0.4436 0.0530 0.0105 0.076 Uiso 0.441(12) 1 calc R U P B 2
H25E H 0.5130 0.0485 0.0638 0.076 Uiso 0.441(12) 1 calc R U P B 2
H25F H 0.5213 0.0801 0.0107 0.076 Uiso 0.441(12) 1 calc R U P B 2
C27 C 0.5108(8) 0.3112(6) 0.0978(6) 0.037(3) Uani 1 1 d D . . . .
H27A H 0.5452 0.3247 0.1332 0.044 Uiso 0.559(12) 1 d R U P B 1
H27B H 0.4607 0.3131 0.0996 0.044 Uiso 0.559(12) 1 d R U P B 1
H27C H 0.4790 0.3305 0.1166 0.044 Uiso 0.441(12) 1 d R U P B 2
H27D H 0.5598 0.3039 0.1245 0.044 Uiso 0.441(12) 1 d R U P B 2
C28 C 0.5168(10) 0.3610(9) 0.0565(8) 0.058(5) Uani 1 1 d . . . . .
H28A H 0.4739 0.3546 0.0239 0.069 Uiso 1 1 calc R U . . .
H28B H 0.5138 0.4080 0.0697 0.069 Uiso 1 1 calc R U . . .
C29 C 0.5836(11) 0.3567(11) 0.0412(7) 0.063(5) Uani 1 1 d . . . . .
H29A H 0.5870 0.3101 0.0276 0.076 Uiso 1 1 calc R U . . .
H29B H 0.6270 0.3638 0.0734 0.076 Uiso 1 1 calc R U . . .
C30 C 0.5850(13) 0.4094(11) -0.0014(9) 0.083(7) Uani 1 1 d . . . . .
H30A H 0.6305 0.4044 -0.0094 0.125 Uiso 1 1 calc R U . . .
H30B H 0.5823 0.4558 0.0119 0.125 Uiso 1 1 calc R U . . .
H30C H 0.5433 0.4016 -0.0340 0.125 Uiso 1 1 calc R U . . .
N17 N 0.9141(19) 0.0201(16) 0.4245(9) 0.057(5) Uani 0.535(13) 1 d . U P C 1
N18 N 0.7984(16) 0.0265(12) 0.4171(7) 0.050(5) Uani 0.535(13) 1 d . U P C 1
C31 C 0.8815(18) 0.0814(15) 0.3917(11) 0.058(5) Uani 0.535(13) 1 d . U P C 1
H31A H 0.9055 0.1131 0.3761 0.070 Uiso 0.535(13) 1 calc R U P C 1
C32 C 0.816(2) 0.0827(18) 0.3888(12) 0.059(6) Uani 0.535(13) 1 d . U P C 1
H32A H 0.7827 0.1168 0.3702 0.071 Uiso 0.535(13) 1 calc R U P C 1
C33 C 0.8617(19) -0.0092(14) 0.4378(9) 0.059(5) Uani 0.535(13) 1 d . U P C 1
C34 C 0.988(2) 0.0026(18) 0.4361(13) 0.079(8) Uani 0.535(13) 1 d . U P C 1
H34A H 1.0003 -0.0359 0.4612 0.118 Uiso 0.535(13) 1 calc R U P C 1
H34B H 1.0187 0.0421 0.4521 0.118 Uiso 0.535(13) 1 calc R U P C 1
H34C H 0.9966 -0.0105 0.4031 0.118 Uiso 0.535(13) 1 calc R U P C 1
C35 C 0.870(2) -0.0701(15) 0.4695(13) 0.068(8) Uani 0.535(13) 1 d . U P C 1
H35A H 0.9205 -0.0869 0.4787 0.102 Uiso 0.535(13) 1 calc R U P C 1
H35B H 0.8364 -0.1053 0.4492 0.102 Uiso 0.535(13) 1 calc R U P C 1
H35C H 0.8597 -0.0597 0.5022 0.102 Uiso 0.535(13) 1 calc R U P C 1
N17B N 0.8928(18) 0.016(2) 0.4024(8) 0.053(5) Uani 0.465(13) 1 d . U P C 2
N18B N 0.7943(16) -0.0152(16) 0.4197(6) 0.055(5) Uani 0.465(13) 1 d . U P C 2
C31B C 0.896(2) -0.0528(18) 0.4078(11) 0.062(6) Uani 0.465(13) 1 d . U P C 2
H31B H 0.9334 -0.0819 0.4046 0.074 Uiso 0.465(13) 1 calc R U P C 2
C32B C 0.835(2) -0.073(2) 0.4185(11) 0.065(6) Uani 0.465(13) 1 d . U P C 2
H32B H 0.8221 -0.1186 0.4241 0.078 Uiso 0.465(13) 1 calc R U P C 2
C33B C 0.834(2) 0.039(2) 0.4092(7) 0.054(6) Uani 0.465(13) 1 d . U P C 2
C34B C 0.9487(19) 0.0549(19) 0.3910(11) 0.059(7) Uani 0.465(13) 1 d . U P C 2
H34D H 0.9268 0.0818 0.3584 0.088 Uiso 0.465(13) 1 calc R U P C 2
H34E H 0.9850 0.0234 0.3859 0.088 Uiso 0.465(13) 1 calc R U P C 2
H34F H 0.9723 0.0859 0.4208 0.088 Uiso 0.465(13) 1 calc R U P C 2
C35B C 0.8091(19) 0.1096(17) 0.4070(13) 0.049(8) Uani 0.465(13) 1 d . U P C 2
H35D H 0.8511 0.1402 0.4214 0.074 Uiso 0.465(13) 1 calc R U P C 2
H35E H 0.7768 0.1140 0.4283 0.074 Uiso 0.465(13) 1 calc R U P C 2
H35F H 0.7824 0.1220 0.3699 0.074 Uiso 0.465(13) 1 calc R U P C 2
C36 C 0.7281(10) 0.0001(13) 0.4281(7) 0.082(7) Uani 1 1 d . . . . .
H36A H 0.7403 -0.0408 0.4516 0.098 Uiso 0.535(13) 1 d R U P C 1
H36B H 0.7094 0.0362 0.4463 0.098 Uiso 0.535(13) 1 d R U P C 1
H36C H 0.7224 -0.0280 0.4575 0.098 Uiso 0.465(13) 1 d R U P C 2
H36D H 0.7254 0.0492 0.4366 0.098 Uiso 0.465(13) 1 d R U P C 2
C37 C 0.6712(10) -0.0179(9) 0.3760(7) 0.057(5) Uani 1 1 d . . . . .
H37A H 0.6846 -0.0615 0.3627 0.068 Uiso 1 1 calc R U . . .
H37B H 0.6695 0.0182 0.3495 0.068 Uiso 1 1 calc R U . . .
C38 C 0.5952(10) -0.0253(9) 0.3814(7) 0.057(5) Uani 1 1 d . . . . .
H38A H 0.5964 -0.0643 0.4054 0.068 Uiso 1 1 calc R U . . .
H38B H 0.5848 0.0166 0.3985 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5324(13) -0.0367(9) 0.3287(7) 0.071(6) Uani 1 1 d . . . . .
H39A H 0.4859 -0.0376 0.3355 0.106 Uiso 1 1 calc R U . . .
H39B H 0.5394 -0.0804 0.3129 0.106 Uiso 1 1 calc R U . . .
H39C H 0.5317 0.0007 0.3039 0.106 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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
Se4 Sn1 Se3 124.77(5) . .
Se4 Sn1 Se2 115.78(5) . .
Se3 Sn1 Se2 119.35(6) . .
Se4 Sn1 Se5 88.88(5) . .
Se3 Sn1 Se5 89.62(5) . .
Se2 Sn1 Se5 88.38(5) . .
Se4 Sn1 Se1 97.61(5) . .
Se3 Sn1 Se1 87.83(4) . .
Se2 Sn1 Se1 87.53(4) . .
Se5 Sn1 Se1 173.36(6) . .
Se6 Sn2 Se2 117.13(6) . .
Se6 Sn2 Se7 115.10(6) . .
Se2 Sn2 Se7 127.04(5) . .
Se6 Sn2 Se8 98.11(5) . .
Se2 Sn2 Se8 90.88(5) . .
Se7 Sn2 Se8 90.07(5) . .
Se6 Sn2 Se1 86.16(5) . .
Se2 Sn2 Se1 85.64(4) . .
Se7 Sn2 Se1 89.63(5) . .
Se8 Sn2 Se1 175.40(5) . .
Se9 Sn3 Se3 123.17(5) . .
Se9 Sn3 Se6 122.24(6) . .
Se3 Sn3 Se6 114.55(6) . .
Se9 Sn3 Se10 89.05(5) . .
Se3 Sn3 Se10 91.16(5) . .
Se6 Sn3 Se10 87.77(5) . .
Se9 Sn3 Se1 94.75(5) . .
Se3 Sn3 Se1 88.32(4) . .
Se6 Sn3 Se1 88.62(5) . .
Se10 Sn3 Se1 175.77(5) . .
Se10 Sn4 Se13 121.02(5) . .
Se10 Sn4 Se12 125.33(5) . .
Se13 Sn4 Se12 112.04(5) . .
Se10 Sn4 Se9 90.24(5) . .
Se13 Sn4 Se9 98.54(5) . .
Se12 Sn4 Se9 94.38(5) . .
Se10 Sn4 Se11 82.65(4) . .
Se13 Sn4 Se11 87.75(4) . .
Se12 Sn4 Se11 87.34(4) . .
Se9 Sn4 Se11 172.29(5) . .
Se15 Sn5 Se11 121.14(6) . .
Se15 Sn5 Se14 116.16(5) . .
Se11 Sn5 Se14 94.52(4) . .
Se15 Sn5 Se12 117.39(5) . .
Se11 Sn5 Se12 95.10(5) . .
Se14 Sn5 Se12 108.65(5) . .
Se16 Sn6 Se13 124.33(5) . .
Se16 Sn6 Se14 122.42(5) . .
Se13 Sn6 Se14 111.92(5) . .
Se16 Sn6 Se17 90.06(5) . .
Se13 Sn6 Se17 95.82(5) . .
Se14 Sn6 Se17 96.00(5) . .
Se16 Sn6 Se11 83.29(4) . .
Se13 Sn6 Se11 88.30(4) . .
Se14 Sn6 Se11 87.26(4) . .
Se17 Sn6 Se11 173.34(5) . .
Se17 Sn7 Se19 118.40(5) . .
Se17 Sn7 Se20 123.75(5) . .
Se19 Sn7 Se20 117.71(5) . .
Se17 Sn7 Se16 89.18(4) . .
Se19 Sn7 Se16 89.40(5) . .
Se20 Sn7 Se16 87.79(5) . .
Se17 Sn7 Se18 97.04(5) . .
Se19 Sn7 Se18 88.12(5) . .
Se20 Sn7 Se18 88.29(5) . .
Se16 Sn7 Se18 173.76(5) . .
Se5 Sn8 Se21 124.03(6) 4_666 .
Se5 Sn8 Se19 123.65(6) 4_666 .
Se21 Sn8 Se19 112.31(6) . .
Se5 Sn8 Se4 89.51(5) 4_666 4_666
Se21 Sn8 Se4 90.04(5) . 4_666
Se19 Sn8 Se4 89.79(5) . 4_666
Se5 Sn8 Se18 95.99(5) 4_666 .
Se21 Sn8 Se18 87.61(5) . .
Se19 Sn8 Se18 86.44(4) . .
Se4 Sn8 Se18 174.43(6) 4_666 .
Se20 Sn9 Se21 112.27(6) . .
Se20 Sn9 Se7 119.44(5) . 1_655
Se21 Sn9 Se7 127.97(6) . 1_655
Se20 Sn9 Se8 97.88(5) . 1_655
Se21 Sn9 Se8 89.16(5) . 1_655
Se7 Sn9 Se8 89.26(5) 1_655 1_655
Se20 Sn9 Se18 87.42(5) . .
Se21 Sn9 Se18 87.37(5) . .
Se7 Sn9 Se18 89.48(5) 1_655 .
Se8 Sn9 Se18 174.47(5) 1_655 .
Sn3 Se1 Sn1 86.15(4) . .
Sn3 Se1 Sn2 85.97(4) . .
Sn1 Se1 Sn2 85.37(4) . .
Sn2 Se2 Sn1 95.43(5) . .
Sn1 Se3 Sn3 93.04(5) . .
Sn1 Se4 Sn8 86.15(5) . 4_465
Sn8 Se5 Sn1 86.38(5) 4_465 .
Sn2 Se6 Sn3 95.80(5) . .
Sn2 Se7 Sn9 87.76(5) . 1_455
Sn2 Se8 Sn9 85.68(5) . 1_455
Sn3 Se9 Sn4 89.81(5) . .
Sn4 Se10 Sn3 90.09(5) . .
Sn5 Se11 Sn6 85.00(4) . .
Sn5 Se11 Sn4 84.48(4) . .
Sn6 Se11 Sn4 83.57(4) . .
Sn4 Se12 Sn5 90.28(5) . .
Sn4 Se13 Sn6 96.36(5) . .
Sn5 Se14 Sn6 90.18(4) . .
Sn6 Se16 Sn7 90.15(5) . .
Sn7 Se17 Sn6 89.43(5) . .
Sn7 Se18 Sn8 86.63(4) . .
Sn7 Se18 Sn9 86.29(5) . .
Sn8 Se18 Sn9 86.74(5) . .
Sn7 Se19 Sn8 94.12(5) . .
Sn9 Se20 Sn7 93.63(5) . .
Sn8 Se21 Sn9 96.24(6) . .
N6 Mn1 N4 87.1(11) . .
N5B Mn1 N4B 102.2(10) . .
N6 Mn1 N5 78.7(9) . .
N4 Mn1 N5 157.9(10) . .
N5B Mn1 N3B 58.5(9) . .
N4B Mn1 N3B 75.2(10) . .
N6 Mn1 N3 133.8(9) . .
N4 Mn1 N3 67.1(9) . .
N5 Mn1 N3 111.4(9) . .
N5B Mn1 N1B 133.4(10) . .
N4B Mn1 N1B 104.4(11) . .
N3B Mn1 N1B 166.6(11) . .
N6 Mn1 N2 129.5(8) . .
N4 Mn1 N2 141.6(10) . .
N5 Mn1 N2 57.9(8) . .
N3 Mn1 N2 88.7(7) . .
N6 Mn1 N1 108.8(9) . .
N4 Mn1 N1 81.6(9) . .
N5 Mn1 N1 119.0(9) . .
N3 Mn1 N1 104.6(8) . .
N2 Mn1 N1 76.1(8) . .
N5B Mn1 N2B 106.5(9) . .
N4B Mn1 N2B 130.8(10) . .
N3B Mn1 N2B 86.8(10) . .
N1B Mn1 N2B 83.5(10) . .
N5B Mn1 N6B 75.2(8) . .
N4B Mn1 N6B 94.1(8) . .
N3B Mn1 N6B 127.9(9) . .
N1B Mn1 N6B 65.4(10) . .
N2B Mn1 N6B 131.4(9) . .
C1 N1 Mn1 107(2) . .
C1 N1 H1A 110.3 . .
Mn1 N1 H1A 110.3 . .
C1 N1 H1B 110.3 . .
Mn1 N1 H1B 110.3 . .
H1A N1 H1B 108.6 . .
C2 N2 Mn1 106(2) . .
C2 N2 H2A 110.6 . .
Mn1 N2 H2A 110.6 . .
C2 N2 H2B 110.6 . .
Mn1 N2 H2B 110.6 . .
H2A N2 H2B 108.7 . .
C3 N3 Mn1 109.7(17) . .
C3 N3 H3A 109.7 . .
Mn1 N3 H3A 109.7 . .
C3 N3 H3B 109.7 . .
Mn1 N3 H3B 109.7 . .
H3A N3 H3B 108.2 . .
C4 N4 Mn1 115.1(19) . .
C4 N4 H4A 108.5 . .
Mn1 N4 H4A 108.5 . .
C4 N4 H4B 108.5 . .
Mn1 N4 H4B 108.5 . .
H4A N4 H4B 107.5 . .
C5 N5 Mn1 104.9(18) . .
C5 N5 H5A 110.8 . .
Mn1 N5 H5A 110.8 . .
C5 N5 H5B 110.8 . .
Mn1 N5 H5B 110.8 . .
H5A N5 H5B 108.8 . .
C6 N6 Mn1 110.1(18) . .
C6 N6 H6A 109.6 . .
Mn1 N6 H6A 109.6 . .
C6 N6 H6B 109.6 . .
Mn1 N6 H6B 109.6 . .
H6A N6 H6B 108.2 . .
C2 C1 N1 112(4) . .
C2 C1 H1C 109.2 . .
N1 C1 H1C 109.2 . .
C2 C1 H1D 109.2 . .
N1 C1 H1D 109.2 . .
H1C C1 H1D 107.9 . .
C1 C2 N2 103(3) . .
C1 C2 H2C 111.2 . .
N2 C2 H2C 111.2 . .
C1 C2 H2D 111.2 . .
N2 C2 H2D 111.2 . .
H2C C2 H2D 109.1 . .
C4 C3 N3 97(2) . .
C4 C3 H3C 112.4 . .
N3 C3 H3C 112.4 . .
C4 C3 H3D 112.4 . .
N3 C3 H3D 112.4 . .
H3C C3 H3D 110.0 . .
C3 C4 N4 114(2) . .
C3 C4 H4C 108.7 . .
N4 C4 H4C 108.7 . .
C3 C4 H4D 108.7 . .
N4 C4 H4D 108.7 . .
H4C C4 H4D 107.6 . .
C6 C5 N5 111(3) . .
C6 C5 H5C 109.4 . .
N5 C5 H5C 109.4 . .
C6 C5 H5D 109.4 . .
N5 C5 H5D 109.4 . .
H5C C5 H5D 108.0 . .
C5 C6 N6 105(2) . .
C5 C6 H6C 110.6 . .
N6 C6 H6C 110.6 . .
C5 C6 H6D 110.6 . .
N6 C6 H6D 110.6 . .
H6C C6 H6D 108.8 . .
C1B N1B Mn1 107(3) . .
C1B N1B H1E 110.3 . .
Mn1 N1B H1E 110.3 . .
C1B N1B H1F 110.3 . .
Mn1 N1B H1F 110.3 . .
H1E N1B H1F 108.5 . .
C2B N2B Mn1 99(2) . .
C2B N2B H2E 111.9 . .
Mn1 N2B H2E 111.9 . .
C2B N2B H2F 111.9 . .
Mn1 N2B H2F 111.9 . .
H2E N2B H2F 109.6 . .
C3B N3B Mn1 95.6(19) . .
C3B N3B H3E 112.6 . .
Mn1 N3B H3E 112.6 . .
C3B N3B H3F 112.6 . .
Mn1 N3B H3F 112.6 . .
H3E N3B H3F 110.1 . .
C4B N4B Mn1 104.5(18) . .
C4B N4B H4E 110.9 . .
Mn1 N4B H4E 110.9 . .
C4B N4B H4F 110.9 . .
Mn1 N4B H4F 110.9 . .
H4E N4B H4F 108.9 . .
C5B N5B Mn1 111(2) . .
C5B N5B H5E 109.4 . .
Mn1 N5B H5E 109.4 . .
C5B N5B H5F 109.4 . .
Mn1 N5B H5F 109.4 . .
H5E N5B H5F 108.0 . .
C6B N6B Mn1 104.6(17) . .
C6B N6B H6E 110.8 . .
Mn1 N6B H6E 110.8 . .
C6B N6B H6F 110.8 . .
Mn1 N6B H6F 110.8 . .
H6E N6B H6F 108.9 . .
C2B C1B N1B 112(4) . .
C2B C1B H1G 109.2 . .
N1B C1B H1G 109.2 . .
C2B C1B H1H 109.2 . .
N1B C1B H1H 109.2 . .
H1G C1B H1H 107.9 . .
C1B C2B N2B 124(5) . .
C1B C2B H2G 106.4 . .
N2B C2B H2G 106.4 . .
C1B C2B H2H 106.4 . .
N2B C2B H2H 106.4 . .
H2G C2B H2H 106.4 . .
C4B C3B N3B 126(3) . .
C4B C3B H3G 105.9 . .
N3B C3B H3G 105.9 . .
C4B C3B H3H 105.9 . .
N3B C3B H3H 105.9 . .
H3G C3B H3H 106.2 . .
C3B C4B N4B 104(2) . .
C3B C4B H4G 110.9 . .
N4B C4B H4G 110.9 . .
C3B C4B H4H 110.9 . .
N4B C4B H4H 110.9 . .
H4G C4B H4H 108.9 . .
C6B C5B N5B 100(2) . .
C6B C5B H5G 111.8 . .
N5B C5B H5G 111.8 . .
C6B C5B H5H 111.8 . .
N5B C5B H5H 111.8 . .
H5G C5B H5H 109.5 . .
C5B C6B N6B 117(3) . .
C5B C6B H6G 108.0 . .
N6B C6B H6G 108.0 . .
C5B C6B H6H 108.0 . .
N6B C6B H6H 108.0 . .
H6G C6B H6H 107.3 . .
N10 Mn2 N7 163.0(4) . .
N10 Mn2 N11 101.8(4) . .
N7 Mn2 N11 91.9(4) . .
N10 Mn2 N9 77.4(4) . .
N7 Mn2 N9 93.6(4) . .
N11 Mn2 N9 86.5(4) . .
N10 Mn2 N8 89.5(4) . .
N7 Mn2 N8 76.9(4) . .
N11 Mn2 N8 168.7(4) . .
N9 Mn2 N8 95.8(4) . .
N10 Mn2 N12 98.5(4) . .
N7 Mn2 N12 94.3(4) . .
N11 Mn2 N12 77.1(4) . .
N9 Mn2 N12 161.9(4) . .
N8 Mn2 N12 101.7(4) . .
C7 N7 Mn2 106.1(8) . .
C7 N7 H7A 110.5 . .
Mn2 N7 H7A 110.5 . .
C7 N7 H7B 110.5 . .
Mn2 N7 H7B 110.5 . .
H7A N7 H7B 108.7 . .
C8 N8 Mn2 110.8(8) . .
C8 N8 H8A 109.5 . .
Mn2 N8 H8A 109.5 . .
C8 N8 H8B 109.5 . .
Mn2 N8 H8B 109.5 . .
H8A N8 H8B 108.1 . .
C9 N9 Mn2 105.9(7) . .
C9 N9 H9A 110.5 . .
Mn2 N9 H9A 110.5 . .
C9 N9 H9B 110.5 . .
Mn2 N9 H9B 110.6 . .
H9A N9 H9B 108.7 . .
C10 N10 Mn2 109.8(8) . .
C10 N10 H10A 109.7 . .
Mn2 N10 H10A 109.7 . .
C10 N10 H10B 109.7 . .
Mn2 N10 H10B 109.7 . .
H10A N10 H10B 108.2 . .
C11 N11 Mn2 107.7(7) . .
C11 N11 H11A 110.2 . .
Mn2 N11 H11A 110.2 . .
C11 N11 H11B 110.2 . .
Mn2 N11 H11B 110.2 . .
H11A N11 H11B 108.5 . .
C12 N12 Mn2 109.8(7) . .
C12 N12 H12A 109.7 . .
Mn2 N12 H12A 109.7 . .
C12 N12 H12B 109.7 . .
Mn2 N12 H12B 109.7 . .
H12A N12 H12B 108.2 . .
N7 C7 C8 108.6(10) . .
N7 C7 H7C 110.0 . .
C8 C7 H7C 110.0 . .
N7 C7 H7D 110.0 . .
C8 C7 H7D 110.0 . .
H7C C7 H7D 108.4 . .
N8 C8 C7 109.6(10) . .
N8 C8 H8C 109.7 . .
C7 C8 H8C 109.7 . .
N8 C8 H8D 109.7 . .
C7 C8 H8D 109.7 . .
H8C C8 H8D 108.2 . .
N9 C9 C10 108.9(10) . .
N9 C9 H9C 109.9 . .
C10 C9 H9C 109.9 . .
N9 C9 H9D 109.9 . .
C10 C9 H9D 109.9 . .
H9C C9 H9D 108.3 . .
N10 C10 C9 110.2(11) . .
N10 C10 H10C 109.6 . .
C9 C10 H10C 109.6 . .
N10 C10 H10D 109.6 . .
C9 C10 H10D 109.6 . .
H10C C10 H10D 108.1 . .
N11 C11 C12 108.4(11) . .
N11 C11 H11C 110.0 . .
C12 C11 H11C 110.0 . .
N11 C11 H11D 110.0 . .
C12 C11 H11D 110.0 . .
H11C C11 H11D 108.4 . .
N12 C12 C11 111.2(10) . .
N12 C12 H12C 109.4 . .
C11 C12 H12C 109.4 . .
N12 C12 H12D 109.4 . .
C11 C12 H12D 109.4 . .
H12C C12 H12D 108.0 . .
C15 N13 C13 107.8(14) . .
C15 N13 C16 127.5(14) . .
C13 N13 C16 124.6(15) . .
C15 N14 C14 110.4(15) . .
C15 N14 C18 127.4(15) . .
C14 N14 C18 122.2(15) . .
C14 C13 N13 106.8(17) . .
C14 C13 H13A 126.6 . .
N13 C13 H13A 126.6 . .
C13 C14 N14 106.9(16) . .
C13 C14 H14A 126.5 . .
N14 C14 H14A 126.5 . .
N14 C15 N13 108.0(14) . .
N14 C15 C17 129.4(17) . .
N13 C15 C17 122.6(15) . .
N13 C16 H16A 109.5 . .
N13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N14 C18 C19 114.1(16) . .
N14 C18 H18A 108.7 . .
C19 C18 H18A 108.7 . .
N14 C18 H18B 108.7 . .
C19 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
C20 C19 C18 115(2) . .
C20 C19 H19A 108.5 . .
C18 C19 H19A 108.5 . .
C20 C19 H19B 108.5 . .
C18 C19 H19B 108.5 . .
H19A C19 H19B 107.5 . .
C19 C20 C21 110(2) . .
C19 C20 H20A 109.7 . .
C21 C20 H20A 109.7 . .
C19 C20 H20B 109.7 . .
C21 C20 H20B 109.7 . .
H20A C20 H20B 108.2 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 N15 C22 111.8(14) . .
C24 N15 C25 126.2(15) . .
C22 N15 C25 121.9(16) . .
C24 N16 C23 110.1(13) . .
C24 N16 C27 126.7(15) . .
C23 N16 C27 123.2(16) . .
N15 C22 C23 105.0(13) . .
N15 C22 H22A 127.5 . .
C23 C22 H22A 127.5 . .
N16 C23 C22 107.1(13) . .
N16 C23 H23A 126.5 . .
C22 C23 H23A 126.5 . .
N15 C24 N16 105.9(11) . .
N15 C24 C26 127.0(17) . .
N16 C24 C26 127.0(17) . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24B N15B C22B 112.0(15) . .
C24B N15B C25 126.2(17) . .
C22B N15B C25 121.6(19) . .
C24B N16B C23B 110.6(15) . .
C24B N16B C27 125.9(17) . .
C23B N16B C27 123.3(18) . .
N15B C22B C23B 104.5(15) . .
N15B C22B H22B 127.7 . .
C23B C22B H22B 127.7 . .
N16B C23B C22B 106.6(15) . .
N16B C23B H23B 126.7 . .
C22B C23B H23B 126.7 . .
N15B C24B N16B 106.1(13) . .
N15B C24B C26B 125(2) . .
N16B C24B C26B 129(2) . .
C24B C26B H26D 109.5 . .
C24B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C24B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
N15 C25 H25A 109.5 . .
N15 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N15 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N15B C25 H25D 109.5 . .
N15B C25 H25E 109.5 . .
H25D C25 H25E 109.5 . .
N15B C25 H25F 109.5 . .
H25D C25 H25F 109.5 . .
H25E C25 H25F 109.5 . .
N16 C27 C28 111.9(13) . .
N16B C27 C28 112.4(15) . .
N16 C27 H27A 109.2 . .
C28 C27 H27A 109.3 . .
N16 C27 H27B 109.2 . .
C28 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
N16B C27 H27C 108.8 . .
C28 C27 H27C 109.8 . .
N16B C27 H27D 108.9 . .
C28 C27 H27D 109.0 . .
H27C C27 H27D 107.8 . .
C29 C28 C27 116.9(14) . .
C29 C28 H28A 108.1 . .
C27 C28 H28A 108.1 . .
C29 C28 H28B 108.1 . .
C27 C28 H28B 108.1 . .
H28A C28 H28B 107.3 . .
C28 C29 C30 113.4(17) . .
C28 C29 H29A 108.9 . .
C30 C29 H29A 108.9 . .
C28 C29 H29B 108.9 . .
C30 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C33 N17 C34 131(4) . .
C33 N17 C31 107(3) . .
C34 N17 C31 122(3) . .
C33 N18 C32 105(3) . .
C33 N18 C36 119(3) . .
C32 N18 C36 137(3) . .
C32 C31 N17 106(3) . .
C32 C31 H31A 126.9 . .
N17 C31 H31A 126.9 . .
C31 C32 N18 112(4) . .
C31 C32 H32A 124.0 . .
N18 C32 H32A 124.0 . .
N17 C33 N18 110(3) . .
N17 C33 C35 125(3) . .
N18 C33 C35 125(3) . .
N17 C34 H34A 109.5 . .
N17 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N17 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33B N17B C31B 110(4) . .
C33B N17B C34B 128(4) . .
C31B N17B C34B 122(3) . .
C32B N18B C33B 105(3) . .
C32B N18B C36 137(3) . .
C33B N18B C36 118(3) . .
N17B C31B C32B 107(3) . .
N17B C31B H31B 126.5 . .
C32B C31B H31B 126.5 . .
C31B C32B N18B 108(3) . .
C31B C32B H32B 125.9 . .
N18B C32B H32B 125.9 . .
N17B C33B N18B 110(3) . .
N17B C33B C35B 128(4) . .
N18B C33B C35B 121(4) . .
N17B C34B H34D 109.5 . .
N17B C34B H34E 109.5 . .
H34D C34B H34E 109.5 . .
N17B C34B H34F 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
C33B C35B H35D 109.5 . .
C33B C35B H35E 109.5 . .
H35D C35B H35E 109.5 . .
C33B C35B H35F 109.5 . .
H35D C35B H35F 109.5 . .
H35E C35B H35F 109.5 . .
N18B C36 C37 103.4(12) . .
C37 C36 N18 108.7(13) . .
C37 C36 H36A 110.0 . .
N18 C36 H36A 109.9 . .
C37 C36 H36B 109.9 . .
N18 C36 H36B 110.0 . .
H36A C36 H36B 108.3 . .
N18B C36 H36C 111.0 . .
C37 C36 H36C 111.1 . .
N18B C36 H36D 111.2 . .
C37 C36 H36D 111.0 . .
H36C C36 H36D 109.0 . .
C36 C37 C38 111.7(14) . .
C36 C37 H37A 109.3 . .
C38 C37 H37A 109.3 . .
C36 C37 H37B 109.3 . .
C38 C37 H37B 109.3 . .
H37A C37 H37B 107.9 . .
C39 C38 C37 115.0(15) . .
C39 C38 H38A 108.5 . .
C37 C38 H38A 108.5 . .
C39 C38 H38B 108.5 . .
C37 C38 H38B 108.5 . .
H38A C38 H38B 107.5 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se4 2.5282(16) .
Sn1 Se3 2.5565(14) .
Sn1 Se2 2.5666(14) .
Sn1 Se5 2.7122(16) .
Sn1 Se1 2.7309(14) .
Sn2 Se6 2.5370(15) .
Sn2 Se2 2.5419(14) .
Sn2 Se7 2.5533(15) .
Sn2 Se8 2.6211(15) .
Sn2 Se1 2.8422(14) .
Sn3 Se9 2.5443(15) .
Sn3 Se3 2.5599(15) .
Sn3 Se6 2.5623(15) .
Sn3 Se10 2.6771(14) .
Sn3 Se1 2.7051(14) .
Sn4 Se10 2.5100(15) .
Sn4 Se13 2.5511(13) .
Sn4 Se12 2.5609(14) .
Sn4 Se9 2.6570(15) .
Sn4 Se11 2.8741(15) .
Sn5 Se15 2.4183(15) .
Sn5 Se11 2.5239(14) .
Sn5 Se14 2.5630(14) .
Sn5 Se12 2.5712(15) .
Sn6 Se16 2.5112(14) .
Sn6 Se13 2.5591(14) .
Sn6 Se14 2.5656(14) .
Sn6 Se17 2.6644(14) .
Sn6 Se11 2.8413(14) .
Sn7 Se17 2.5490(15) .
Sn7 Se19 2.5552(15) .
Sn7 Se20 2.5825(15) .
Sn7 Se16 2.6681(14) .
Sn7 Se18 2.6941(15) .
Sn8 Se5 2.5072(18) 4_666
Sn8 Se21 2.5500(17) .
Sn8 Se19 2.5619(15) .
Sn8 Se4 2.7038(16) 4_666
Sn8 Se18 2.7661(16) .
Sn9 Se20 2.5433(15) .
Sn9 Se21 2.5568(17) .
Sn9 Se7 2.5898(15) 1_655
Sn9 Se8 2.6220(16) 1_655
Sn9 Se18 2.7710(16) .
Se4 Sn8 2.7037(16) 4_465
Se5 Sn8 2.5072(18) 4_465
Se7 Sn9 2.5898(15) 1_455
Se8 Sn9 2.6221(16) 1_455
Mn1 N6 2.20(3) .
Mn1 N4 2.21(3) .
Mn1 N5B 2.23(2) .
Mn1 N4B 2.26(3) .
Mn1 N5 2.26(3) .
Mn1 N3B 2.27(3) .
Mn1 N3 2.27(2) .
Mn1 N1B 2.28(3) .
Mn1 N2 2.29(2) .
Mn1 N1 2.32(2) .
Mn1 N2B 2.35(3) .
Mn1 N6B 2.36(2) .
N1 C1 1.512(18) .
N1 H1A 0.9900 .
N1 H1B 0.9900 .
N2 C2 1.507(18) .
N2 H2A 0.9900 .
N2 H2B 0.9900 .
N3 C3 1.501(18) .
N3 H3A 0.9900 .
N3 H3B 0.9900 .
N4 C4 1.501(18) .
N4 H4A 0.9900 .
N4 H4B 0.9900 .
N5 C5 1.504(18) .
N5 H5A 0.9900 .
N5 H5B 0.9900 .
N6 C6 1.514(18) .
N6 H6A 0.9900 .
N6 H6B 0.9900 .
C1 C2 1.48(2) .
C1 H1C 0.9900 .
C1 H1D 0.9900 .
C2 H2C 0.9900 .
C2 H2D 0.9900 .
C3 C4 1.47(2) .
C3 H3C 0.9900 .
C3 H3D 0.9900 .
C4 H4C 0.9900 .
C4 H4D 0.9900 .
C5 C6 1.47(2) .
C5 H5C 0.9900 .
C5 H5D 0.9900 .
C6 H6C 0.9900 .
C6 H6D 0.9900 .
N1B C1B 1.508(18) .
N1B H1E 0.9900 .
N1B H1F 0.9900 .
N2B C2B 1.508(18) .
N2B H2E 0.9900 .
N2B H2F 0.9900 .
N3B C3B 1.535(18) .
N3B H3E 0.9900 .
N3B H3F 0.9900 .
N4B C4B 1.506(18) .
N4B H4E 0.9900 .
N4B H4F 0.9900 .
N5B C5B 1.506(18) .
N5B H5E 0.9900 .
N5B H5F 0.9900 .
N6B C6B 1.521(18) .
N6B H6E 0.9900 .
N6B H6F 0.9900 .
C1B C2B 1.48(2) .
C1B H1G 0.9900 .
C1B H1H 0.9900 .
C2B H2G 0.9900 .
C2B H2H 0.9900 .
C3B C4B 1.48(2) .
C3B H3G 0.9900 .
C3B H3H 0.9900 .
C4B H4G 0.9900 .
C4B H4H 0.9900 .
C5B C6B 1.47(2) .
C5B H5G 0.9900 .
C5B H5H 0.9900 .
C6B H6G 0.9900 .
C6B H6H 0.9900 .
Mn2 N10 2.262(11) .
Mn2 N7 2.269(10) .
Mn2 N11 2.282(10) .
Mn2 N9 2.285(10) .
Mn2 N8 2.287(10) .
Mn2 N12 2.288(10) .
N7 C7 1.497(16) .
N7 H7A 0.9900 .
N7 H7B 0.9900 .
N8 C8 1.461(16) .
N8 H8A 0.9900 .
N8 H8B 0.9900 .
N9 C9 1.485(18) .
N9 H9A 0.9900 .
N9 H9B 0.9900 .
N10 C10 1.490(16) .
N10 H10A 0.9900 .
N10 H10B 0.9900 .
N11 C11 1.473(17) .
N11 H11A 0.9900 .
N11 H11B 0.9900 .
N12 C12 1.459(16) .
N12 H12A 0.9900 .
N12 H12B 0.9900 .
C7 C8 1.516(18) .
C7 H7C 0.9900 .
C7 H7D 0.9900 .
C8 H8C 0.9900 .
C8 H8D 0.9900 .
C9 C10 1.49(2) .
C9 H9C 0.9900 .
C9 H9D 0.9900 .
C10 H10C 0.9900 .
C10 H10D 0.9900 .
C11 C12 1.530(17) .
C11 H11C 0.9900 .
C11 H11D 0.9900 .
C12 H12C 0.9900 .
C12 H12D 0.9900 .
N13 C15 1.34(2) .
N13 C13 1.38(2) .
N13 C16 1.47(2) .
N14 C15 1.297(19) .
N14 C14 1.36(2) .
N14 C18 1.46(2) .
C13 C14 1.34(3) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C17 1.47(2) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.54(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.43(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.60(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
N15 C24 1.329(16) .
N15 C22 1.352(16) .
N15 C25 1.435(15) .
N16 C24 1.338(16) .
N16 C23 1.352(16) .
N16 C27 1.440(15) .
C22 C23 1.383(18) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C24 C26 1.506(16) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
N15B C24B 1.325(17) .
N15B C22B 1.355(17) .
N15B C25 1.438(16) .
N16B C24B 1.339(17) .
N16B C23B 1.345(17) .
N16B C27 1.447(16) .
C22B C23B 1.402(19) .
C22B H22B 0.9500 .
C23B H23B 0.9500 .
C24B C26B 1.522(18) .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25 H25D 0.9800 .
C25 H25E 0.9800 .
C25 H25F 0.9800 .
C27 C28 1.50(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 H27C 0.9901 .
C27 H27D 0.9899 .
C28 C29 1.49(2) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.54(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
N17 C33 1.32(5) .
N17 C34 1.41(5) .
N17 C31 1.49(5) .
N18 C33 1.36(4) .
N18 C32 1.44(5) .
N18 C36 1.58(3) .
C31 C32 1.24(5) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C33 C35 1.43(4) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
N17B C33B 1.28(5) .
N17B C31B 1.36(5) .
N17B C34B 1.44(5) .
N18B C32B 1.38(5) .
N18B C33B 1.40(5) .
N18B C36 1.41(4) .
C31B C32B 1.37(5) .
C31B H31B 0.9500 .
C32B H32B 0.9500 .
C33B C35B 1.46(5) .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C35B H35D 0.9800 .
C35B H35E 0.9800 .
C35B H35F 0.9800 .
C36 C37 1.50(2) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 H36C 0.9901 .
C36 H36D 0.9898 .
C37 C38 1.54(2) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.54(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
