#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/65/7036585.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_7036585
loop_
_publ_author_name
'Zhong, Mingdong'
'Yang, Zhi'
'Yi, Yafei'
'Zhang, Dongxiang'
'Sun, Kening'
'Roesky, Herbert W.'
'Yang, Ying'
_publ_section_title
;
 Tin sulfide and selenide clusters soluble in organic solvents with the
 core structures of Sn4S6 and Sn4Se6.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19800
_journal_page_last               19804
_journal_paper_doi               10.1039/c5dt03244j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C68 H120 N4 O2 Se6 Si4 Sn4'
_chemical_formula_weight         2086.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-12 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.960(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.528(5)
_cell_length_b                   14.278(3)
_cell_length_c                   27.858(5)
_cell_measurement_reflns_used    16334
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.504
_cell_measurement_theta_min      2.032
_cell_volume                     8617(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            50082
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_T_max  0.7275
_exptl_absorpt_correction_T_min  0.2813
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         14139
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0736P)²+18.9300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                12662
_reflns_number_total             14139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03244j2.cif
_cod_data_source_block           bo3408
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036584--7036585.cif.

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7036585
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.423387(10) 0.607094(16) 0.260326(9) 0.02316(6) Uani 1 1 d . . .
Sn2 Sn 0.543696(11) 0.412521(16) 0.325876(8) 0.02399(6) Uani 1 1 d . . .
Se1 Se 0.463757(18) 0.50895(3) 0.342931(14) 0.02895(8) Uani 1 1 d . . .
Se2 Se 0.5000 0.72068(4) 0.2500 0.02851(11) Uani 1 2 d S . .
Se3 Se 0.368794(18) 0.50823(3) 0.179902(15) 0.03233(9) Uani 1 1 d . . .
Se4 Se 0.5000 0.29969(4) 0.2500 0.03425(12) Uani 1 2 d S . .
Si1 Si 0.29466(5) 0.65952(8) 0.27969(4) 0.0326(2) Uani 1 1 d . . .
Si2 Si 0.63792(6) 0.24688(8) 0.40145(4) 0.0376(3) Uani 1 1 d . . .
N1 N 0.35935(13) 0.6949(2) 0.26784(12) 0.0259(6) Uani 1 1 d . . .
N2 N 0.58149(14) 0.3329(2) 0.39100(11) 0.0259(6) Uani 1 1 d . . .
C1 C 0.37565(17) 0.7925(3) 0.26687(15) 0.0294(7) Uani 1 1 d . . .
C2 C 0.3529(2) 0.8416(3) 0.21894(17) 0.0378(9) Uani 1 1 d . . .
C3 C 0.3733(3) 0.9327(3) 0.2179(2) 0.0504(12) Uani 1 1 d . . .
H3 H 0.3589 0.9658 0.1858 0.060 Uiso 1 1 calc R . .
C4 C 0.4138(3) 0.9766(3) 0.2622(2) 0.0580(14) Uani 1 1 d . . .
H4 H 0.4275 1.0385 0.2605 0.070 Uiso 1 1 calc R . .
C5 C 0.4340(3) 0.9291(3) 0.3092(2) 0.0503(12) Uani 1 1 d . . .
H5 H 0.4613 0.9595 0.3398 0.060 Uiso 1 1 calc R . .
C6 C 0.4151(2) 0.8378(3) 0.31257(16) 0.0360(8) Uani 1 1 d . . .
C7 C 0.3084(2) 0.7987(3) 0.16832(15) 0.0398(9) Uani 1 1 d . . .
H7 H 0.2937 0.7376 0.1768 0.048 Uiso 1 1 calc R . .
C8 C 0.3407(3) 0.7794(4) 0.13092(18) 0.0534(12) Uani 1 1 d . . .
H8A H 0.3570 0.8382 0.1233 0.064 Uiso 1 1 calc R . .
H8B H 0.3111 0.7524 0.0985 0.064 Uiso 1 1 calc R . .
H8C H 0.3748 0.7353 0.1472 0.064 Uiso 1 1 calc R . .
C9 C 0.2521(3) 0.8614(4) 0.1419(2) 0.0608(15) Uani 1 1 d . . .
H9A H 0.2333 0.8763 0.1668 0.073 Uiso 1 1 calc R . .
H9B H 0.2219 0.8286 0.1119 0.073 Uiso 1 1 calc R . .
H9C H 0.2649 0.9194 0.1302 0.073 Uiso 1 1 calc R . .
C10 C 0.4383(2) 0.7905(3) 0.36566(16) 0.0371(8) Uani 1 1 d . . .
H10 H 0.4237 0.7240 0.3603 0.045 Uiso 1 1 calc R . .
C11 C 0.5085(2) 0.7892(4) 0.39246(19) 0.0514(12) Uani 1 1 d . . .
H11A H 0.5258 0.7579 0.3699 0.062 Uiso 1 1 calc R . .
H11B H 0.5208 0.7552 0.4255 0.062 Uiso 1 1 calc R . .
H11C H 0.5240 0.8536 0.3992 0.062 Uiso 1 1 calc R . .
C12 C 0.4098(3) 0.8384(4) 0.4010(2) 0.0563(13) Uani 1 1 d . . .
H12A H 0.4240 0.9035 0.4074 0.068 Uiso 1 1 calc R . .
H12B H 0.4227 0.8049 0.4342 0.068 Uiso 1 1 calc R . .
H12C H 0.3647 0.8372 0.3836 0.068 Uiso 1 1 calc R . .
C13 C 0.3150(2) 0.6151(4) 0.34746(17) 0.0444(10) Uani 1 1 d . . .
H13A H 0.3416 0.5599 0.3532 0.053 Uiso 1 1 calc R . .
H13B H 0.2772 0.5980 0.3522 0.053 Uiso 1 1 calc R . .
H13C H 0.3369 0.6641 0.3725 0.053 Uiso 1 1 calc R . .
C14 C 0.2420(2) 0.7616(4) 0.2685(2) 0.0546(13) Uani 1 1 d . . .
H14A H 0.2634 0.8124 0.2923 0.065 Uiso 1 1 calc R . .
H14B H 0.2054 0.7431 0.2748 0.065 Uiso 1 1 calc R . .
H14C H 0.2294 0.7831 0.2324 0.065 Uiso 1 1 calc R . .
C15 C 0.2555(3) 0.5606(4) 0.2354(2) 0.0634(16) Uani 1 1 d . . .
H15A H 0.2424 0.5809 0.1991 0.076 Uiso 1 1 calc R . .
H15B H 0.2193 0.5410 0.2420 0.076 Uiso 1 1 calc R . .
H15C H 0.2842 0.5078 0.2419 0.076 Uiso 1 1 calc R . .
C16 C 0.55901(16) 0.3519(2) 0.43167(13) 0.0257(6) Uani 1 1 d . . .
C17 C 0.59043(17) 0.4175(2) 0.47118(14) 0.0278(7) Uani 1 1 d . . .
C18 C 0.5700(2) 0.4308(3) 0.51136(15) 0.0350(8) Uani 1 1 d . . .
H18 H 0.5910 0.4739 0.5385 0.042 Uiso 1 1 calc R . .
C19 C 0.5194(2) 0.3822(3) 0.51255(16) 0.0373(9) Uani 1 1 d . . .
H19 H 0.5062 0.3921 0.5403 0.045 Uiso 1 1 calc R . .
C20 C 0.4884(2) 0.3196(3) 0.47345(16) 0.0365(8) Uani 1 1 d . . .
H20 H 0.4535 0.2875 0.4743 0.044 Uiso 1 1 calc R . .
C21 C 0.50721(18) 0.3025(3) 0.43257(15) 0.0316(7) Uani 1 1 d . . .
C22 C 0.64528(18) 0.4738(3) 0.47195(15) 0.0329(8) Uani 1 1 d . . .
H22 H 0.6574 0.4490 0.4437 0.039 Uiso 1 1 calc R . .
C23 C 0.6293(2) 0.5780(3) 0.46070(19) 0.0440(10) Uani 1 1 d . . .
H23A H 0.5938 0.5843 0.4274 0.053 Uiso 1 1 calc R . .
H23B H 0.6648 0.6112 0.4589 0.053 Uiso 1 1 calc R . .
H23C H 0.6189 0.6048 0.4887 0.053 Uiso 1 1 calc R . .
C24 C 0.7012(2) 0.4637(4) 0.5238(2) 0.0511(11) Uani 1 1 d . . .
H24A H 0.6913 0.4906 0.5520 0.061 Uiso 1 1 calc R . .
H24B H 0.7366 0.4969 0.5216 0.061 Uiso 1 1 calc R . .
H24C H 0.7114 0.3973 0.5309 0.061 Uiso 1 1 calc R . .
C25 C 0.4731(2) 0.2300(4) 0.39200(18) 0.0473(11) Uani 1 1 d . . .
H25 H 0.4931 0.2271 0.3662 0.057 Uiso 1 1 calc R . .
C26 C 0.4781(3) 0.1319(4) 0.4166(3) 0.0697(17) Uani 1 1 d . . .
H26A H 0.5217 0.1151 0.4346 0.084 Uiso 1 1 calc R . .
H26B H 0.4577 0.0859 0.3892 0.084 Uiso 1 1 calc R . .
H26C H 0.4582 0.1325 0.4416 0.084 Uiso 1 1 calc R . .
C27 C 0.4054(3) 0.2548(5) 0.3623(2) 0.0710(18) Uani 1 1 d . . .
H27A H 0.3842 0.2551 0.3864 0.085 Uiso 1 1 calc R . .
H27B H 0.3862 0.2083 0.3349 0.085 Uiso 1 1 calc R . .
H27C H 0.4023 0.3169 0.3466 0.085 Uiso 1 1 calc R . .
C28 C 0.6604(2) 0.2020(4) 0.46914(18) 0.0500(12) Uani 1 1 d . . .
H28A H 0.6801 0.2523 0.4940 0.060 Uiso 1 1 calc R . .
H28B H 0.6893 0.1498 0.4750 0.060 Uiso 1 1 calc R . .
H28C H 0.6235 0.1803 0.4740 0.060 Uiso 1 1 calc R . .
C29 C 0.7065(3) 0.2965(4) 0.3931(2) 0.0660(18) Uani 1 1 d . . .
H29A H 0.6949 0.3167 0.3569 0.079 Uiso 1 1 calc R . .
H29B H 0.7388 0.2486 0.4016 0.079 Uiso 1 1 calc R . .
H29C H 0.7221 0.3503 0.4164 0.079 Uiso 1 1 calc R . .
C30 C 0.6097(4) 0.1474(5) 0.3554(3) 0.102(3) Uani 1 1 d . . .
H30A H 0.5721 0.1217 0.3575 0.123 Uiso 1 1 calc R . .
H30B H 0.6414 0.0986 0.3645 0.123 Uiso 1 1 calc R . .
H30C H 0.6005 0.1693 0.3198 0.123 Uiso 1 1 calc R . .
O1 O 0.3301(5) 0.8127(5) -0.0500(3) 0.121(3) Uani 0.740(8) 1 d PD A 1
C31 C 0.3357(4) 0.8404(5) 0.0023(3) 0.082(3) Uani 0.740(8) 1 d PD A 1
H31A H 0.3657 0.8002 0.0293 0.098 Uiso 0.740(8) 1 calc PR A 1
H31B H 0.2953 0.8365 0.0055 0.098 Uiso 0.740(8) 1 calc PR A 1
C32 C 0.3582(6) 0.9407(5) 0.0074(4) 0.085(4) Uani 0.740(8) 1 d PD A 1
H32A H 0.4031 0.9435 0.0158 0.101 Uiso 0.740(8) 1 calc PR A 1
H32B H 0.3491 0.9746 0.0346 0.101 Uiso 0.740(8) 1 calc PR A 1
C33 C 0.3214(6) 0.9805(5) -0.0464(4) 0.083(3) Uani 0.740(8) 1 d PD A 1
H33A H 0.2845 1.0145 -0.0469 0.100 Uiso 0.740(8) 1 calc PR A 1
H33B H 0.3470 1.0238 -0.0573 0.100 Uiso 0.740(8) 1 calc PR A 1
C34 C 0.3031(5) 0.8953(5) -0.0815(3) 0.115(5) Uani 0.740(8) 1 d PD A 1
H34A H 0.2576 0.8895 -0.0975 0.137 Uiso 0.740(8) 1 calc PR A 1
H34B H 0.3184 0.9015 -0.1098 0.137 Uiso 0.740(8) 1 calc PR A 1
O1' O 0.2795(5) 0.8516(12) -0.0451(4) 0.121(3) Uani 0.260(8) 1 d PD A 2
C31' C 0.3424(6) 0.8283(14) -0.0093(8) 0.082(3) Uani 0.260(8) 1 d PD A 2
H31C H 0.3629 0.7874 -0.0264 0.098 Uiso 0.260(8) 1 calc PR A 2
H31D H 0.3423 0.7964 0.0223 0.098 Uiso 0.260(8) 1 calc PR A 2
C32' C 0.3744(10) 0.9224(17) 0.0045(11) 0.093(18) Uani 0.260(8) 1 d PD A 2
H32C H 0.4198 0.9154 0.0174 0.112 Uiso 0.260(8) 1 calc PR A 2
H32D H 0.3637 0.9553 0.0311 0.112 Uiso 0.260(8) 1 calc PR A 2
C33' C 0.3491(10) 0.9739(12) -0.0473(14) 0.15(3) Uani 0.260(8) 1 d PD A 2
H33C H 0.3419 1.0408 -0.0422 0.178 Uiso 0.260(8) 1 calc PR A 2
H33D H 0.3780 0.9694 -0.0652 0.178 Uiso 0.260(8) 1 calc PR A 2
C34' C 0.2890(9) 0.9243(17) -0.0781(8) 0.115(5) Uani 0.260(8) 1 d PD A 2
H34C H 0.2544 0.9696 -0.0887 0.137 Uiso 0.260(8) 1 calc PR A 2
H34D H 0.2907 0.8960 -0.1099 0.137 Uiso 0.260(8) 1 calc PR A 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
N1 Sn1 Se2 101.92(9) . .
N1 Sn1 Se3 107.11(9) . .
Se2 Sn1 Se3 113.306(16) . .
N1 Sn1 Se1 106.09(8) . .
Se2 Sn1 Se1 115.240(15) . .
Se3 Sn1 Se1 112.03(2) . .
N2 Sn2 Se1 103.68(8) . .
N2 Sn2 Se3 106.02(9) . 2_655
Se1 Sn2 Se3 113.75(2) . 2_655
N2 Sn2 Se4 106.46(9) . .
Se1 Sn2 Se4 114.489(16) . .
Se3 Sn2 Se4 111.465(15) 2_655 .
Sn2 Se1 Sn1 99.980(17) . .
Sn1 Se2 Sn1 100.01(2) . 2_655
Sn2 Se3 Sn1 102.295(18) 2_655 .
Sn2 Se4 Sn2 101.08(3) . 2_655
N1 Si1 C14 108.3(2) . .
N1 Si1 C15 109.58(19) . .
C14 Si1 C15 110.9(3) . .
N1 Si1 C13 112.89(18) . .
C14 Si1 C13 109.1(2) . .
C15 Si1 C13 106.1(3) . .
N2 Si2 C30 112.3(2) . .
N2 Si2 C29 110.6(2) . .
C30 Si2 C29 107.4(4) . .
N2 Si2 C28 107.90(18) . .
C30 Si2 C28 108.7(3) . .
C29 Si2 C28 109.9(3) . .
C1 N1 Si1 122.4(2) . .
C1 N1 Sn1 112.3(2) . .
Si1 N1 Sn1 125.08(16) . .
C16 N2 Si2 119.1(2) . .
C16 N2 Sn2 115.3(2) . .
Si2 N2 Sn2 125.61(16) . .
C6 C1 C2 119.9(4) . .
C6 C1 N1 120.8(3) . .
C2 C1 N1 119.3(4) . .
C3 C2 C1 118.5(4) . .
C3 C2 C7 118.5(4) . .
C1 C2 C7 123.1(4) . .
C4 C3 C2 121.9(4) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 C4 C5 119.1(5) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C4 C5 C6 121.5(5) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C1 119.0(4) . .
C5 C6 C10 118.7(4) . .
C1 C6 C10 122.4(4) . .
C2 C7 C9 111.4(4) . .
C2 C7 C8 110.9(4) . .
C9 C7 C8 110.2(4) . .
C2 C7 H7 108.1 . .
C9 C7 H7 108.1 . .
C8 C7 H7 108.1 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 C11 113.0(4) . .
C6 C10 C12 110.0(4) . .
C11 C10 C12 110.4(4) . .
C6 C10 H10 107.8 . .
C11 C10 H10 107.8 . .
C12 C10 H10 107.8 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si1 C13 H13A 109.5 . .
Si1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si1 C14 H14A 109.5 . .
Si1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si1 C15 H15A 109.5 . .
Si1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 120.5(3) . .
C17 C16 N2 119.5(3) . .
C21 C16 N2 119.9(3) . .
C18 C17 C16 118.4(4) . .
C18 C17 C22 118.4(3) . .
C16 C17 C22 123.1(3) . .
C19 C18 C17 121.3(4) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C20 C19 C18 120.0(4) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 121.4(4) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C20 C21 C16 118.4(3) . .
C20 C21 C25 119.1(4) . .
C16 C21 C25 122.5(3) . .
C17 C22 C24 112.1(4) . .
C17 C22 C23 111.8(3) . .
C24 C22 C23 109.5(4) . .
C17 C22 H22 107.7 . .
C24 C22 H22 107.7 . .
C23 C22 H22 107.7 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 C27 112.6(5) . .
C21 C25 C26 111.3(4) . .
C27 C25 C26 109.6(5) . .
C21 C25 H25 107.7 . .
C27 C25 H25 107.7 . .
C26 C25 H25 107.7 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si2 C28 H28A 109.5 . .
Si2 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Si2 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si2 C29 H29A 109.5 . .
Si2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si2 C30 H30A 109.5 . .
Si2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C34 O1 C31 103.2(6) . .
O1 C31 C32 104.0(7) . .
O1 C31 H31A 111.0 . .
C32 C31 H31A 111.0 . .
O1 C31 H31B 111.0 . .
C32 C31 H31B 111.0 . .
H31A C31 H31B 109.0 . .
C31 C32 C33 102.6(6) . .
C31 C32 H32A 111.2 . .
C33 C32 H32A 111.2 . .
C31 C32 H32B 111.2 . .
C33 C32 H32B 111.2 . .
H32A C32 H32B 109.2 . .
C34 C33 C32 104.2(6) . .
C34 C33 H33A 110.9 . .
C32 C33 H33A 110.9 . .
C34 C33 H33B 110.9 . .
C32 C33 H33B 110.9 . .
H33A C33 H33B 108.9 . .
O1 C34 C33 108.3(6) . .
O1 C34 H34A 110.0 . .
C33 C34 H34A 110.0 . .
O1 C34 H34B 110.0 . .
C33 C34 H34B 110.0 . .
H34A C34 H34B 108.4 . .
C34' O1' C31' 103.2(6) . .
O1' C31' C32' 104.0(7) . .
O1' C31' H31C 111.0 . .
C32' C31' H31C 111.0 . .
O1' C31' H31D 111.0 . .
C32' C31' H31D 111.0 . .
H31C C31' H31D 109.0 . .
C31' C32' C33' 102.6(6) . .
C31' C32' H32C 111.2 . .
C33' C32' H32C 111.2 . .
C31' C32' H32D 111.3 . .
C33' C32' H32D 111.2 . .
H32C C32' H32D 109.2 . .
C34' C33' C32' 104.2(6) . .
C34' C33' H33C 110.9 . .
C32' C33' H33C 110.9 . .
C34' C33' H33D 110.9 . .
C32' C33' H33D 110.9 . .
H33C C33' H33D 108.9 . .
O1' C34' C33' 108.3(6) . .
O1' C34' H34C 110.0 . .
C33' C34' H34C 110.0 . .
O1' C34' H34D 110.0 . .
C33' C34' H34D 110.0 . .
H34C C34' H34D 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 N1 2.033(3) .
Sn1 Se2 2.5233(5) .
Sn1 Se3 2.5331(5) .
Sn1 Se1 2.5409(5) .
Sn2 N2 2.029(3) .
Sn2 Se1 2.5211(5) .
Sn2 Se3 2.5281(6) 2_655
Sn2 Se4 2.5347(5) .
Se2 Sn1 2.5233(5) 2_655
Se3 Sn2 2.5281(6) 2_655
Se4 Sn2 2.5347(5) 2_655
Si1 N1 1.753(3) .
Si1 C14 1.859(5) .
Si1 C15 1.866(5) .
Si1 C13 1.868(4) .
Si2 N2 1.747(3) .
Si2 C30 1.855(6) .
Si2 C29 1.859(6) .
Si2 C28 1.863(4) .
N1 C1 1.448(5) .
N2 C16 1.451(4) .
C1 C6 1.407(6) .
C1 C2 1.415(5) .
C2 C3 1.390(6) .
C2 C7 1.520(6) .
C3 C4 1.381(8) .
C3 H3 0.9500 .
C4 C5 1.382(7) .
C4 H4 0.9500 .
C5 C6 1.392(6) .
C5 H5 0.9500 .
C6 C10 1.521(6) .
C7 C9 1.528(6) .
C7 C8 1.537(6) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.525(7) .
C10 C12 1.548(6) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.414(5) .
C16 C21 1.417(5) .
C17 C18 1.393(5) .
C17 C22 1.513(5) .
C18 C19 1.388(6) .
C18 H18 0.9500 .
C19 C20 1.378(6) .
C19 H19 0.9500 .
C20 C21 1.394(5) .
C20 H20 0.9500 .
C21 C25 1.512(6) .
C22 C24 1.535(6) .
C22 C23 1.536(6) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.522(8) .
C25 C26 1.543(7) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O1 C34 1.461(3) .
O1 C31 1.464(3) .
C31 C32 1.514(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.518(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.515(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
O1' C34' 1.460(3) .
O1' C31' 1.464(3) .
C31' C32' 1.514(3) .
C31' H31C 0.9900 .
C31' H31D 0.9900 .
C32' C33' 1.518(3) .
C32' H32C 0.9900 .
C32' H32D 0.9900 .
C33' C34' 1.515(3) .
C33' H33C 0.9900 .
C33' H33D 0.9900 .
C34' H34C 0.9900 .
C34' H34D 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Sn2 Se1 Sn1 178.37(9) . .
Se3 Sn2 Se1 Sn1 63.69(2) 2_655 .
Se4 Sn2 Se1 Sn1 -66.09(2) . .
N1 Sn1 Se1 Sn2 -177.89(9) . .
Se2 Sn1 Se1 Sn2 -65.95(2) . .
Se3 Sn1 Se1 Sn2 65.55(2) . .
N1 Sn1 Se2 Sn1 -179.23(9) . 2_655
Se3 Sn1 Se2 Sn1 -64.497(13) . 2_655
Se1 Sn1 Se2 Sn1 66.401(16) . 2_655
N1 Sn1 Se3 Sn2 176.55(9) . 2_655
Se2 Sn1 Se3 Sn2 64.96(2) . 2_655
Se1 Sn1 Se3 Sn2 -67.52(2) . 2_655
N2 Sn2 Se4 Sn2 -179.80(9) . 2_655
Se1 Sn2 Se4 Sn2 66.277(13) . 2_655
Se3 Sn2 Se4 Sn2 -64.620(15) 2_655 2_655
C14 Si1 N1 C1 18.2(4) . .
C15 Si1 N1 C1 139.3(3) . .
C13 Si1 N1 C1 -102.7(3) . .
C14 Si1 N1 Sn1 -167.4(2) . .
C15 Si1 N1 Sn1 -46.3(3) . .
C13 Si1 N1 Sn1 71.7(3) . .
Se2 Sn1 N1 C1 -1.7(2) . .
Se3 Sn1 N1 C1 -120.9(2) . .
Se1 Sn1 N1 C1 119.2(2) . .
Se2 Sn1 N1 Si1 -176.64(17) . .
Se3 Sn1 N1 Si1 64.1(2) . .
Se1 Sn1 N1 Si1 -55.7(2) . .
C30 Si2 N2 C16 116.3(4) . .
C29 Si2 N2 C16 -123.8(3) . .
C28 Si2 N2 C16 -3.5(4) . .
C30 Si2 N2 Sn2 -64.5(4) . .
C29 Si2 N2 Sn2 55.5(3) . .
C28 Si2 N2 Sn2 175.8(2) . .
Se1 Sn2 N2 C16 -3.8(3) . .
Se3 Sn2 N2 C16 116.3(2) 2_655 .
Se4 Sn2 N2 C16 -124.9(2) . .
Se1 Sn2 N2 Si2 176.93(18) . .
Se3 Sn2 N2 Si2 -63.0(2) 2_655 .
Se4 Sn2 N2 Si2 55.8(2) . .
Si1 N1 C1 C6 90.3(4) . .
Sn1 N1 C1 C6 -84.8(4) . .
Si1 N1 C1 C2 -91.7(4) . .
Sn1 N1 C1 C2 93.2(3) . .
C6 C1 C2 C3 3.5(6) . .
N1 C1 C2 C3 -174.6(4) . .
C6 C1 C2 C7 -177.8(4) . .
N1 C1 C2 C7 4.2(6) . .
C1 C2 C3 C4 -1.2(7) . .
C7 C2 C3 C4 -180.0(5) . .
C2 C3 C4 C5 -1.0(9) . .
C3 C4 C5 C6 1.0(9) . .
C4 C5 C6 C1 1.3(8) . .
C4 C5 C6 C10 -178.9(5) . .
C2 C1 C6 C5 -3.6(6) . .
N1 C1 C6 C5 174.5(4) . .
C2 C1 C6 C10 176.7(4) . .
N1 C1 C6 C10 -5.3(6) . .
C3 C2 C7 C9 -53.2(6) . .
C1 C2 C7 C9 128.1(4) . .
C3 C2 C7 C8 70.0(5) . .
C1 C2 C7 C8 -108.7(5) . .
C5 C6 C10 C11 -55.7(6) . .
C1 C6 C10 C11 124.1(4) . .
C5 C6 C10 C12 68.1(6) . .
C1 C6 C10 C12 -112.1(5) . .
Si2 N2 C16 C17 87.3(4) . .
Sn2 N2 C16 C17 -92.1(3) . .
Si2 N2 C16 C21 -90.6(4) . .
Sn2 N2 C16 C21 90.1(3) . .
C21 C16 C17 C18 1.3(5) . .
N2 C16 C17 C18 -176.5(3) . .
C21 C16 C17 C22 -178.9(3) . .
N2 C16 C17 C22 3.3(5) . .
C16 C17 C18 C19 -1.0(6) . .
C22 C17 C18 C19 179.2(4) . .
C17 C18 C19 C20 -0.1(7) . .
C18 C19 C20 C21 1.0(7) . .
C19 C20 C21 C16 -0.6(6) . .
C19 C20 C21 C25 177.4(4) . .
C17 C16 C21 C20 -0.5(5) . .
N2 C16 C21 C20 177.3(3) . .
C17 C16 C21 C25 -178.4(4) . .
N2 C16 C21 C25 -0.6(5) . .
C18 C17 C22 C24 53.4(5) . .
C16 C17 C22 C24 -126.4(4) . .
C18 C17 C22 C23 -70.0(5) . .
C16 C17 C22 C23 110.1(4) . .
C20 C21 C25 C27 61.8(6) . .
C16 C21 C25 C27 -120.3(5) . .
C20 C21 C25 C26 -61.7(6) . .
C16 C21 C25 C26 116.2(5) . .
C34 O1 C31 C32 -41.4(10) . .
O1 C31 C32 C33 39.8(12) . .
C31 C32 C33 C34 -22.4(13) . .
C31 O1 C34 C33 27.0(11) . .
C32 C33 C34 O1 -2.3(13) . .
C34' O1' C31' C32' 41.2(11) . .
O1' C31' C32' C33' -39.8(12) . .
C31' C32' C33' C34' 22.6(14) . .
C31' O1' C34' C33' -26.8(12) . .
C32' C33' C34' O1' 2.0(14) . .
