#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/18/2221844.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221844
loop_
_publ_author_name
'Baba, Ibrahim'
'Akmal, Nor Syaidatul'
'Awang, Normah'
'Ng, Seik Weng'
_publ_section_title
Bis(N-benzyl-N-isopropyldithiocarbamato-κS)di-n-butyltin(IV)
_journal_coeditor_code           TK2429
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m595
_journal_paper_doi               10.1107/S1600536809015116
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn (C4 H9)2 (C11 H14 N S2)2]'
_chemical_formula_moiety         'C30 H46 N2 S4 Sn'
_chemical_formula_sum            'C30 H46 N2 S4 Sn'
_chemical_formula_weight         681.62
_chemical_name_systematic
;
Bis(N-benzyl-N-isopropyldithiocarbamato-κS)di-
n-butyltin(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.5254(7)
_cell_angle_beta                 95.1492(7)
_cell_angle_gamma                110.2569(8)
_cell_formula_units_Z            10
_cell_length_a                   17.7745(2)
_cell_length_b                   19.5463(3)
_cell_length_c                   26.2062(4)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     8202.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67722
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         0.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3540
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.53
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1684
_refine_ls_number_reflns         36923
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.16
_refine_ls_R_factor_all          0.093
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.05P)²+5P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.107
_refine_ls_wR_factor_ref         0.139
_reflns_number_gt                23409
_reflns_number_total             36923
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2429.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221844
_cod_database_fobs_code          2221844
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.232256(17) 0.439810(18) 1.019238(11) 0.02370(8) Uani d . 1 B .
Sn Sn2 0.175644(17) 0.150825(18) 0.783916(12) 0.02621(8) Uani d . 1 . .
Sn Sn3 0.639428(17) 0.036822(17) 0.818119(11) 0.02389(8) Uani d . 1 . .
Sn Sn4 0.571833(17) -0.249780(17) 0.598326(12) 0.02604(8) Uani d . 1 D .
Sn Sn5 0.031055(17) -0.358358(17) 0.608830(11) 0.02252(8) Uani d . 1 . .
S S1 0.12379(6) 0.47805(6) 0.97841(4) 0.0258(2) Uani d . 1 . .
S S2 0.13011(6) 0.33223(7) 0.92277(4) 0.0275(3) Uani d . 1 . .
S S3 0.26314(6) 0.56663(6) 1.08468(4) 0.0231(2) Uani d . 1 . .
S S4 0.36647(6) 0.48533(6) 1.11426(4) 0.0258(2) Uani d . 1 . .
S S5 0.28552(7) 0.11337(6) 0.82395(4) 0.0282(3) Uani d . 1 . .
S S6 0.27648(6) 0.25794(6) 0.88035(4) 0.0264(3) Uani d . 1 . .
S S7 0.14437(6) 0.02626(6) 0.71619(4) 0.0263(2) Uani d . 1 . .
S S8 0.04118(7) 0.10898(7) 0.68910(5) 0.0308(3) Uani d . 1 . .
S S9 0.52819(7) 0.07056(7) 0.77536(4) 0.0284(3) Uani d . 1 . .
S S10 0.54200(6) -0.07283(7) 0.72210(4) 0.0273(3) Uani d . 1 . .
S S11 0.66700(7) 0.16165(6) 0.88444(4) 0.0272(2) Uani d . 1 . .
S S12 0.77308(7) 0.08198(7) 0.91306(5) 0.0329(3) Uani d . 1 . .
S S13 0.68694(6) -0.28802(6) 0.63039(4) 0.0242(2) Uani d . 1 . .
S S14 0.68046(7) -0.14425(6) 0.69001(4) 0.0264(2) Uani d . 1 . .
S S15 0.53479(7) -0.37098(7) 0.52521(4) 0.0308(3) Uani d . 1 . .
S S16 0.42879(7) -0.28494(8) 0.51283(6) 0.0480(4) Uani d . 1 . .
S S17 -0.08574(6) -0.32517(6) 0.57251(4) 0.0233(2) Uani d . 1 . .
S S18 -0.06705(6) -0.46318(6) 0.51304(4) 0.0232(2) Uani d . 1 . .
S S19 0.05551(7) -0.24046(7) 0.68313(4) 0.0293(3) Uani d . 1 . .
S S20 0.17120(6) -0.31553(7) 0.69985(4) 0.0278(3) Uani d . 1 . .
N N1 0.0105(2) 0.3789(2) 0.89688(13) 0.0221(8) Uani d . 1 . .
N N2 0.37929(19) 0.6216(2) 1.17057(13) 0.0219(8) Uani d . 1 . .
N N3 0.39919(19) 0.21452(19) 0.90461(13) 0.0210(8) Uani d . 1 . .
N N4 0.01806(19) -0.0318(2) 0.63640(13) 0.0236(8) Uani d . 1 . .
N N5 0.4276(2) -0.0265(2) 0.68725(14) 0.0280(8) Uani d . 1 . .
N N6 0.7859(2) 0.2184(2) 0.96880(13) 0.0261(8) Uani d . 1 . .
N N7 0.8023(2) -0.19025(19) 0.71167(14) 0.0249(8) Uani d . 1 . .
N N8 0.4064(2) -0.4179(2) 0.44738(14) 0.0302(9) Uani d . 1 . .
N N9 -0.18603(19) -0.4187(2) 0.48321(13) 0.0222(8) Uani d . 1 . .
N N10 0.1859(2) -0.1811(2) 0.76023(14) 0.0270(8) Uani d . 1 . .
C C1 0.1753(3) 0.3562(2) 1.0593(2) 0.0382(12) Uani d D 1 . .
H H1A 0.1903 0.3770 1.0983 0.046 Uiso calc PR 0.50 A 1
H H1B 0.1152 0.3358 1.0488 0.046 Uiso calc PR 0.50 A 1
H H1C 0.1733 0.3851 1.0948 0.046 Uiso calc PR 0.50 A 2
H H1D 0.1181 0.3308 1.0403 0.046 Uiso calc PR 0.50 A 2
C C2 0.2103(5) 0.2953(4) 1.0399(3) 0.0259(14) Uani d PDU 0.50 B 1
H H2A 0.2007 0.2808 1.0005 0.031 Uiso calc PR 0.50 B 1
H H2B 0.2699 0.3166 1.0528 0.031 Uiso calc PR 0.50 B 1
C C3 0.1721(5) 0.2261(4) 1.0591(4) 0.0349(16) Uani d PDU 0.50 B 1
H H3A 0.1832 0.2414 1.0984 0.042 Uiso calc PR 0.50 B 1
H H3B 0.1123 0.2071 1.0474 0.042 Uiso calc PR 0.50 B 1
C C4 0.2001(10) 0.1625(6) 1.0405(5) 0.040(2) Uani d PDU 0.50 B 1
H H4A 0.1526 0.1152 1.0264 0.060 Uiso calc PR 0.50 B 1
H H4B 0.2337 0.1581 1.0705 0.060 Uiso calc PR 0.50 B 1
H H4C 0.2323 0.1726 1.0126 0.060 Uiso calc PR 0.50 B 1
C C2' 0.2005(5) 0.2940(4) 1.0690(3) 0.0259(14) Uani d PD 0.50 B 2
H H2C 0.1718 0.2727 1.0961 0.031 Uiso calc PR 0.50 B 2
H H2D 0.2598 0.3141 1.0826 0.031 Uiso calc PR 0.50 B 2
C C3' 0.1797(6) 0.2330(4) 1.0179(3) 0.0349(16) Uani d PD 0.50 B 2
H H3C 0.1210 0.2168 1.0033 0.042 Uiso calc PR 0.50 B 2
H H3D 0.2110 0.2546 0.9920 0.042 Uiso calc PR 0.50 B 2
C C4' 0.1967(10) 0.1647(6) 1.0232(5) 0.040(2) Uani d PD 0.50 B 2
H H4D 0.1451 0.1216 1.0177 0.060 Uiso calc PR 0.50 B 2
H H4E 0.2272 0.1750 1.0589 0.060 Uiso calc PR 0.50 B 2
H H4F 0.2289 0.1529 0.9967 0.060 Uiso calc PR 0.50 B 2
C C5 0.3345(2) 0.4515(3) 0.97928(15) 0.0312(11) Uani d D 1 . .
H H5A 0.3842 0.4860 1.0053 0.037 Uiso calc R 1 B .
H H5B 0.3390 0.4014 0.9695 0.037 Uiso calc R 1 . .
C C6 0.3358(3) 0.4798(3) 0.93039(17) 0.0459(14) Uani d D 1 B .
H H6A 0.2874 0.4452 0.9033 0.055 Uiso calc R 1 . .
H H6B 0.3322 0.5303 0.9394 0.055 Uiso calc R 1 . .
C C7 0.4112(3) 0.4854(3) 0.90716(17) 0.0412(13) Uani d D 1 . .
H H7A 0.4591 0.5182 0.9352 0.049 Uiso calc R 1 B .
H H7B 0.4135 0.4344 0.8979 0.049 Uiso calc R 1 . .
C C8 0.4201(4) 0.5152(5) 0.8592(2) 0.087(3) Uani d D 1 B .
H H8A 0.4711 0.5155 0.8477 0.130 Uiso calc R 1 . .
H H8B 0.4208 0.5668 0.8679 0.130 Uiso calc R 1 . .
H H8C 0.3741 0.4827 0.8305 0.130 Uiso calc R 1 . .
C C9 0.0811(2) 0.3927(2) 0.92808(15) 0.0176(8) Uani d . 1 . .
C C10 -0.0271(2) 0.4356(3) 0.90241(18) 0.0285(10) Uani d . 1 . .
H H10A -0.0161 0.4631 0.9404 0.034 Uiso calc R 1 . .
H H10B -0.0869 0.4089 0.8915 0.034 Uiso calc R 1 . .
C C11 0.0017(3) 0.4929(2) 0.87057(16) 0.0269(10) Uani d . 1 . .
C C12 -0.0439(3) 0.5376(3) 0.8654(2) 0.0406(13) Uani d . 1 . .
H H12 -0.0907 0.5313 0.8816 0.049 Uiso calc R 1 . .
C C13 -0.0212(3) 0.5907(3) 0.8369(2) 0.0503(15) Uani d . 1 . .
H H13 -0.0527 0.6205 0.8334 0.060 Uiso calc R 1 . .
C C14 0.0469(4) 0.6011(3) 0.8135(2) 0.0497(15) Uani d . 1 . .
H H14 0.0620 0.6378 0.7938 0.060 Uiso calc R 1 . .
C C15 0.0928(3) 0.5582(3) 0.81852(19) 0.0425(13) Uani d . 1 . .
H H15 0.1396 0.5651 0.8023 0.051 Uiso calc R 1 . .
C C16 0.0706(3) 0.5046(3) 0.84753(18) 0.0321(11) Uani d . 1 . .
H H16 0.1032 0.4758 0.8515 0.038 Uiso calc R 1 . .
C C17 -0.0297(3) 0.3055(3) 0.85548(17) 0.0295(10) Uani d . 1 . .
H H17 -0.0103 0.2679 0.8670 0.035 Uiso calc R 1 . .
C C18 -0.1227(3) 0.2748(3) 0.84989(19) 0.0400(12) Uani d . 1 . .
H H18A -0.1376 0.2716 0.8846 0.060 Uiso calc R 1 . .
H H18B -0.1459 0.2244 0.8249 0.060 Uiso calc R 1 . .
H H18C -0.1440 0.3089 0.8366 0.060 Uiso calc R 1 . .
C C19 -0.0048(3) 0.3113(3) 0.80264(18) 0.0421(13) Uani d . 1 . .
H H19A 0.0548 0.3305 0.8070 0.063 Uiso calc R 1 . .
H H19B -0.0251 0.3460 0.7893 0.063 Uiso calc R 1 . .
H H19C -0.0279 0.2612 0.7772 0.063 Uiso calc R 1 . .
C C20 0.3412(2) 0.5626(2) 1.12744(15) 0.0180(8) Uani d . 1 . .
C C21 0.3577(2) 0.6888(2) 1.18152(16) 0.0224(9) Uani d . 1 . .
H H21A 0.3319 0.6927 1.1477 0.027 Uiso calc R 1 . .
H H21B 0.4083 0.7343 1.1954 0.027 Uiso calc R 1 . .
C C22 0.3001(2) 0.6880(2) 1.22118(15) 0.0202(9) Uani d . 1 . .
C C23 0.2312(2) 0.6243(2) 1.21723(16) 0.0231(9) Uani d . 1 . .
H H23 0.2196 0.5799 1.1894 0.028 Uiso calc R 1 . .
C C24 0.1792(3) 0.6250(3) 1.25352(17) 0.0290(10) Uani d . 1 . .
H H24 0.1320 0.5812 1.2504 0.035 Uiso calc R 1 . .
C C25 0.1961(3) 0.6892(3) 1.29407(18) 0.0360(12) Uani d . 1 . .
H H25 0.1600 0.6902 1.3186 0.043 Uiso calc R 1 . .
C C26 0.2656(3) 0.7521(3) 1.29898(18) 0.0385(12) Uani d . 1 . .
H H26 0.2782 0.7958 1.3277 0.046 Uiso calc R 1 . .
C C27 0.3167(3) 0.7520(3) 1.26246(17) 0.0291(10) Uani d . 1 . .
H H27 0.3636 0.7960 1.2656 0.035 Uiso calc R 1 . .
C C28 0.4493(2) 0.6239(3) 1.20749(16) 0.0278(10) Uani d . 1 . .
H H28 0.4458 0.5706 1.2023 0.033 Uiso calc R 1 . .
C C29 0.4449(3) 0.6526(4) 1.26458(18) 0.0579(18) Uani d . 1 . .
H H29A 0.3918 0.6230 1.2717 0.087 Uiso calc R 1 . .
H H29B 0.4515 0.7059 1.2718 0.087 Uiso calc R 1 . .
H H29C 0.4884 0.6478 1.2875 0.087 Uiso calc R 1 . .
C C30 0.5282(3) 0.6670(4) 1.1931(2) 0.0596(18) Uani d . 1 . .
H H30A 0.5282 0.6454 1.1556 0.089 Uiso calc R 1 . .
H H30B 0.5734 0.6639 1.2155 0.089 Uiso calc R 1 . .
H H30C 0.5346 0.7201 1.1986 0.089 Uiso calc R 1 . .
C C31 0.0746(3) 0.1377(3) 0.82472(16) 0.0340(11) Uani d D 1 . .
H H31A 0.0739 0.1886 0.8393 0.041 Uiso calc R 1 . .
H H31B 0.0240 0.1085 0.7981 0.041 Uiso calc R 1 . .
C C32 0.0708(2) 0.0998(3) 0.86955(16) 0.0379(12) Uani d D 1 . .
H H32A 0.1212 0.1274 0.8966 0.046 Uiso calc R 1 . .
H H32B 0.0674 0.0473 0.8555 0.046 Uiso calc R 1 . .
C C33 -0.0026(3) 0.0986(3) 0.89513(19) 0.0471(14) Uani d D 1 . .
H H33A 0.0036 0.1514 0.9113 0.056 Uiso calc R 1 . .
H H33B -0.0519 0.0756 0.8670 0.056 Uiso calc R 1 . .
C C34 -0.0157(3) 0.0561(3) 0.9371(2) 0.0588(17) Uani d D 1 . .
H H34A -0.0641 0.0582 0.9515 0.088 Uiso calc R 1 . .
H H34B 0.0321 0.0792 0.9657 0.088 Uiso calc R 1 . .
H H34C -0.0236 0.0033 0.9213 0.088 Uiso calc R 1 . .
C C35 0.2309(3) 0.2365(2) 0.74597(19) 0.0369(12) Uani d D 1 . .
H H35A 0.2908 0.2578 0.7579 0.044 Uiso calc R 1 . .
H H35B 0.2192 0.2148 0.7070 0.044 Uiso calc R 1 . .
C C36 0.1971(3) 0.2984(3) 0.7601(2) 0.0528(15) Uani d D 1 . .
H H36A 0.1373 0.2761 0.7474 0.063 Uiso calc R 1 . .
H H36B 0.2067 0.3174 0.7993 0.063 Uiso calc R 1 . .
C C37 0.2324(4) 0.3634(3) 0.7376(3) 0.075(2) Uani d D 1 . .
H H37A 0.2156 0.3461 0.6984 0.090 Uiso calc R 1 . .
H H37B 0.2926 0.3813 0.7457 0.090 Uiso calc R 1 . .
C C38 0.2067(4) 0.4285(3) 0.7587(3) 0.0600(17) Uani d D 1 . .
H H38A 0.2328 0.4700 0.7430 0.090 Uiso calc R 1 . .
H H38B 0.2234 0.4461 0.7975 0.090 Uiso calc R 1 . .
H H38C 0.1474 0.4118 0.7494 0.090 Uiso calc R 1 . .
C C39 0.3278(2) 0.1983(2) 0.87374(15) 0.0169(8) Uani d . 1 . .
C C40 0.4393(2) 0.1594(3) 0.89916(18) 0.0277(10) Uani d . 1 . .
H H40A 0.4984 0.1872 0.9131 0.033 Uiso calc R 1 . .
H H40B 0.4330 0.1352 0.8609 0.033 Uiso calc R 1 . .
C C41 0.4080(2) 0.0982(2) 0.92699(16) 0.0242(10) Uani d . 1 . .
C C42 0.4479(3) 0.0478(3) 0.92573(19) 0.0355(12) Uani d . 1 . .
H H42 0.4931 0.0533 0.9080 0.043 Uiso calc R 1 . .
C C43 0.4217(3) -0.0101(3) 0.9501(2) 0.0491(15) Uani d . 1 . .
H H43 0.4482 -0.0450 0.9482 0.059 Uiso calc R 1 . .
C C44 0.3580(3) -0.0180(3) 0.9770(2) 0.0463(14) Uani d . 1 . .
H H44 0.3414 -0.0573 0.9944 0.056 Uiso calc R 1 . .
C C45 0.3180(3) 0.0312(3) 0.9789(2) 0.0426(13) Uani d . 1 . .
H H45 0.2735 0.0257 0.9973 0.051 Uiso calc R 1 . .
C C46 0.3430(3) 0.0892(3) 0.95364(19) 0.0340(11) Uani d . 1 . .
H H46 0.3150 0.1229 0.9548 0.041 Uiso calc R 1 . .
C C47 0.4395(2) 0.2887(2) 0.94499(16) 0.0256(10) Uani d . 1 . .
H H47 0.4174 0.3247 0.9336 0.031 Uiso calc R 1 . .
C C48 0.4180(3) 0.2841(3) 0.99917(18) 0.0395(12) Uani d . 1 . .
H H48A 0.3586 0.2632 0.9961 0.059 Uiso calc R 1 . .
H H48B 0.4404 0.3348 1.0238 0.059 Uiso calc R 1 . .
H H48C 0.4412 0.2512 1.0126 0.059 Uiso calc R 1 . .
C C49 0.5320(2) 0.3218(3) 0.94771(18) 0.0326(11) Uani d . 1 . .
H H49A 0.5438 0.3239 0.9121 0.049 Uiso calc R 1 . .
H H49B 0.5564 0.2896 0.9610 0.049 Uiso calc R 1 . .
H H49C 0.5549 0.3729 0.9718 0.049 Uiso calc R 1 . .
C C50 0.0624(2) 0.0298(2) 0.67701(16) 0.0203(9) Uani d . 1 . .
C C51 0.0444(2) -0.0955(2) 0.62089(16) 0.0241(9) Uani d . 1 . .
H H51A -0.0041 -0.1433 0.6106 0.029 Uiso calc R 1 . .
H H51B 0.0794 -0.0968 0.6520 0.029 Uiso calc R 1 . .
C C52 0.0911(2) -0.0914(2) 0.57531(16) 0.0233(9) Uani d . 1 . .
C C53 0.1626(3) -0.0300(3) 0.57913(18) 0.0302(10) Uani d . 1 . .
H H53 0.1822 0.0105 0.6106 0.036 Uiso calc R 1 . .
C C54 0.2052(3) -0.0270(3) 0.53796(19) 0.0346(11) Uani d . 1 . .
H H54 0.2541 0.0151 0.5411 0.041 Uiso calc R 1 . .
C C55 0.1766(3) -0.0858(3) 0.4917(2) 0.0419(13) Uani d . 1 . .
H H55 0.2062 -0.0843 0.4632 0.050 Uiso calc R 1 . .
C C56 0.1053(3) -0.1461(3) 0.4872(2) 0.0458(14) Uani d . 1 . .
H H56 0.0853 -0.1857 0.4552 0.055 Uiso calc R 1 . .
C C57 0.0623(3) -0.1499(3) 0.52883(18) 0.0361(12) Uani d . 1 . .
H H57 0.0135 -0.1921 0.5256 0.043 Uiso calc R 1 . .
C C58 -0.0575(2) -0.0350(3) 0.60476(18) 0.0344(12) Uani d . 1 . .
H H58 -0.0766 0.0019 0.6271 0.041 Uiso calc R 1 . .
C C59 -0.0408(3) -0.0100(3) 0.5559(2) 0.0471(14) Uani d . 1 . .
H H59A 0.0028 0.0403 0.5654 0.071 Uiso calc R 1 . .
H H59B -0.0903 -0.0078 0.5378 0.071 Uiso calc R 1 . .
H H59C -0.0240 -0.0460 0.5321 0.071 Uiso calc R 1 . .
C C60 -0.1255(3) -0.1117(3) 0.5922(2) 0.0563(17) Uani d . 1 . .
H H60A -0.1738 -0.1109 0.5715 0.084 Uiso calc R 1 . .
H H60B -0.1388 -0.1241 0.6254 0.084 Uiso calc R 1 . .
H H60C -0.1081 -0.1499 0.5716 0.084 Uiso calc R 1 . .
C C61 0.5850(2) -0.0514(2) 0.85512(17) 0.0279(10) Uani d D 1 . .
H H61A 0.5931 -0.0296 0.8939 0.033 Uiso calc R 1 . .
H H61B 0.5257 -0.0753 0.8412 0.033 Uiso calc R 1 . .
C C62 0.6226(2) -0.1104(2) 0.84437(17) 0.0301(10) Uani d D 1 . .
H H62A 0.6172 -0.1295 0.8055 0.036 Uiso calc R 1 . .
H H62B 0.6815 -0.0862 0.8596 0.036 Uiso calc R 1 . .
C C63 0.5850(3) -0.1763(2) 0.8668(2) 0.0445(13) Uani d D 1 . .
H H63A 0.5252 -0.1968 0.8549 0.053 Uiso calc R 1 . .
H H63B 0.5961 -0.1581 0.9061 0.053 Uiso calc R 1 . .
C C64 0.6158(3) -0.2392(3) 0.8509(2) 0.0492(14) Uani d D 1 . .
H H64A 0.5889 -0.2800 0.8669 0.074 Uiso calc R 1 . .
H H64B 0.6749 -0.2198 0.8632 0.074 Uiso calc R 1 . .
H H64C 0.6037 -0.2587 0.8121 0.074 Uiso calc R 1 . .
C C65 0.7446(3) 0.0529(3) 0.78004(16) 0.0375(12) Uani d D 1 . .
H H65A 0.7915 0.0941 0.8050 0.045 Uiso calc R 1 . .
H H65B 0.7564 0.0063 0.7754 0.045 Uiso calc R 1 . .
C C66 0.7418(3) 0.0712(3) 0.72747(18) 0.0474(14) Uani d D 1 . .
H H66A 0.7298 0.1177 0.7311 0.057 Uiso calc R 1 . .
H H66B 0.6970 0.0294 0.7013 0.057 Uiso calc R 1 . .
C C67 0.8207(3) 0.0827(3) 0.70708(19) 0.0529(15) Uani d D 1 . .
H H67A 0.8645 0.1268 0.7322 0.063 Uiso calc R 1 . .
H H67B 0.8346 0.0378 0.7066 0.063 Uiso calc R 1 . .
C C68 0.8193(4) 0.0954(5) 0.6528(2) 0.084(2) Uani d D 1 . .
H H68A 0.8726 0.1024 0.6425 0.125 Uiso calc R 1 . .
H H68B 0.8071 0.1406 0.6529 0.125 Uiso calc R 1 . .
H H68C 0.7773 0.0514 0.6272 0.125 Uiso calc R 1 . .
C C69 0.4934(2) -0.0124(2) 0.72396(15) 0.0202(9) Uani d . 1 . .
C C70 0.3804(3) 0.0228(3) 0.69312(19) 0.0350(11) Uani d . 1 . .
H H70A 0.3837 0.0440 0.7315 0.042 Uiso calc R 1 . .
H H70B 0.3225 -0.0089 0.6778 0.042 Uiso calc R 1 . .
C C71 0.4067(3) 0.0873(3) 0.66764(17) 0.0313(11) Uani d . 1 . .
C C72 0.3584(3) 0.1296(3) 0.6668(2) 0.0421(13) Uani d . 1 . .
H H72 0.3115 0.1187 0.6831 0.050 Uiso calc R 1 . .
C C73 0.3784(3) 0.1875(3) 0.6425(2) 0.0524(16) Uani d . 1 . .
H H73 0.3454 0.2167 0.6425 0.063 Uiso calc R 1 . .
C C74 0.4450(4) 0.2036(3) 0.6180(2) 0.0555(17) Uani d . 1 . .
H H74 0.4570 0.2426 0.6003 0.067 Uiso calc R 1 . .
C C75 0.4950(3) 0.1625(3) 0.6193(2) 0.0477(14) Uani d . 1 . .
H H75 0.5418 0.1737 0.6029 0.057 Uiso calc R 1 . .
C C76 0.4756(3) 0.1050(3) 0.64475(19) 0.0373(12) Uani d . 1 . .
H H76 0.5102 0.0775 0.6465 0.045 Uiso calc R 1 . .
C C77 0.3970(3) -0.0965(3) 0.64221(18) 0.0320(11) Uani d . 1 . .
H H77 0.4435 -0.1134 0.6373 0.038 Uiso calc R 1 . .
C C78 0.3687(3) -0.0837(3) 0.59042(19) 0.0479(14) Uani d . 1 . .
H H78A 0.4127 -0.0428 0.5825 0.072 Uiso calc R 1 . .
H H78B 0.3210 -0.0698 0.5932 0.072 Uiso calc R 1 . .
H H78C 0.3541 -0.1302 0.5619 0.072 Uiso calc R 1 . .
C C79 0.3304(3) -0.1594(3) 0.6568(2) 0.0458(13) Uani d . 1 . .
H H79A 0.3510 -0.1662 0.6905 0.069 Uiso calc R 1 . .
H H79B 0.3150 -0.2067 0.6288 0.069 Uiso calc R 1 . .
H H79C 0.2827 -0.1457 0.6603 0.069 Uiso calc R 1 . .
C C80 0.7481(2) 0.1587(2) 0.92652(15) 0.0206(9) Uani d . 1 . .
C C81 0.7632(2) 0.2844(2) 0.98009(16) 0.0252(10) Uani d . 1 . .
H H81A 0.7355 0.2873 0.9466 0.030 Uiso calc R 1 . .
H H81B 0.8135 0.3304 0.9930 0.030 Uiso calc R 1 . .
C C82 0.7079(2) 0.2838(2) 1.02081(16) 0.0236(9) Uani d . 1 . .
C C83 0.7263(3) 0.3477(3) 1.06246(19) 0.0373(12) Uani d . 1 . .
H H83 0.7734 0.3914 1.0651 0.045 Uiso calc R 1 . .
C C84 0.6770(3) 0.3486(3) 1.1001(2) 0.0447(13) Uani d . 1 . .
H H84 0.6908 0.3923 1.1289 0.054 Uiso calc R 1 . .
C C85 0.6075(3) 0.2859(3) 1.0959(2) 0.0463(14) Uani d . 1 . .
H H85 0.5725 0.2870 1.1212 0.056 Uiso calc R 1 . .
C C86 0.5890(3) 0.2210(3) 1.05468(19) 0.0350(11) Uani d . 1 . .
H H86 0.5418 0.1774 1.0520 0.042 Uiso calc R 1 . .
C C87 0.6395(2) 0.2205(3) 1.01777(17) 0.0258(10) Uani d . 1 . .
H H87 0.6272 0.1760 0.9899 0.031 Uiso calc R 1 . .
C C88 0.8572(3) 0.2209(3) 1.00522(17) 0.0341(12) Uani d . 1 . .
H H88 0.8511 0.1673 1.0023 0.041 Uiso calc R 1 . .
C C89 0.9346(3) 0.2579(4) 0.9872(2) 0.0645(19) Uani d . 1 . .
H H89A 0.9312 0.2323 0.9501 0.097 Uiso calc R 1 . .
H H89B 0.9801 0.2548 1.0094 0.097 Uiso calc R 1 . .
H H89C 0.9435 0.3112 0.9904 0.097 Uiso calc R 1 . .
C C90 0.8588(3) 0.2559(4) 1.0620(2) 0.068(2) Uani d . 1 . .
H H90A 0.8064 0.2302 1.0719 0.102 Uiso calc R 1 . .
H H90B 0.8685 0.3096 1.0671 0.102 Uiso calc R 1 . .
H H90C 0.9027 0.2507 1.0845 0.102 Uiso calc R 1 . .
C C91 0.6223(2) -0.1645(2) 0.55824(16) 0.0267(10) Uani d D 1 . .
H H91A 0.6825 -0.1440 0.5685 0.032 Uiso calc R 1 . .
H H91B 0.6086 -0.1883 0.5195 0.032 Uiso calc R 1 . .
C C92 0.5935(2) -0.0999(2) 0.56962(16) 0.0260(10) Uani d D 1 . .
H H92A 0.6093 -0.0744 0.6081 0.031 Uiso calc R 1 . .
H H92B 0.5332 -0.1203 0.5606 0.031 Uiso calc R 1 . .
C C93 0.6277(3) -0.0423(2) 0.53913(18) 0.0369(12) Uani d D 1 . .
H H93A 0.6879 -0.0253 0.5457 0.044 Uiso calc R 1 . .
H H93B 0.6080 -0.0669 0.5007 0.044 Uiso calc R 1 . .
C C94 0.6047(3) 0.0260(3) 0.5536(2) 0.0510(15) Uani d D 1 . .
H H94A 0.6294 0.0612 0.5328 0.076 Uiso calc R 1 . .
H H94B 0.6246 0.0512 0.5916 0.076 Uiso calc R 1 . .
H H94C 0.5453 0.0100 0.5459 0.076 Uiso calc R 1 . .
C C95 0.4772(3) -0.2775(3) 0.6439(2) 0.062(2) Uani d D 1 . .
H H95A 0.4698 -0.2296 0.6586 0.075 Uiso calc PR 0.50 C 1
H H95B 0.4270 -0.3104 0.6178 0.075 Uiso calc PR 0.50 C 1
H H95C 0.4551 -0.2369 0.6498 0.075 Uiso calc PR 0.50 C 2
H H95D 0.4325 -0.3249 0.6232 0.075 Uiso calc PR 0.50 C 2
C C96 0.4764(6) -0.3133(8) 0.6880(4) 0.071(3) Uani d PDU 0.50 D 1
H H96A 0.5268 -0.2847 0.7149 0.085 Uiso calc PR 0.50 D 1
H H96B 0.4732 -0.3659 0.6746 0.085 Uiso calc PR 0.50 D 1
C C97 0.4018(5) -0.3128(6) 0.7125(4) 0.0449(19) Uani d PDU 0.50 D 1
H H97A 0.4075 -0.2599 0.7277 0.054 Uiso calc PR 0.50 D 1
H H97B 0.3524 -0.3374 0.6845 0.054 Uiso calc PR 0.50 D 1
C C98 0.3925(7) -0.3535(7) 0.7551(4) 0.069(3) Uani d PDU 0.50 D 1
H H98A 0.3393 -0.3608 0.7655 0.103 Uiso calc PR 0.50 D 1
H H98B 0.4358 -0.3235 0.7859 0.103 Uiso calc PR 0.50 D 1
H H98C 0.3963 -0.4028 0.7417 0.103 Uiso calc PR 0.50 D 1
C C96' 0.5050(5) -0.2873(8) 0.6971(4) 0.071(3) Uani d PD 0.50 D 2
H H96C 0.5436 -0.3134 0.6918 0.085 Uiso calc PR 0.50 D 2
H H96D 0.5364 -0.2361 0.7209 0.085 Uiso calc PR 0.50 D 2
C C97' 0.4438(5) -0.3289(5) 0.7268(3) 0.0449(19) Uani d PD 0.50 D 2
H H97C 0.4107 -0.3795 0.7028 0.054 Uiso calc PR 0.50 D 2
H H97D 0.4742 -0.3368 0.7571 0.054 Uiso calc PR 0.50 D 2
C C98' 0.3861(7) -0.2938(8) 0.7480(5) 0.069(3) Uani d PD 0.50 D 2
H H98D 0.3706 -0.3098 0.7798 0.103 Uiso calc PR 0.50 D 2
H H98E 0.3373 -0.3100 0.7209 0.103 Uiso calc PR 0.50 D 2
H H98F 0.4129 -0.2385 0.7573 0.103 Uiso calc PR 0.50 D 2
C C99 0.7298(2) -0.2053(2) 0.68204(15) 0.0211(9) Uani d . 1 . .
C C100 0.8413(2) -0.2462(2) 0.70375(17) 0.0270(10) Uani d . 1 . .
H H10C 0.9005 -0.2195 0.7178 0.032 Uiso calc R 1 . .
H H10D 0.8347 -0.2683 0.6651 0.032 Uiso calc R 1 . .
C C101 0.8087(2) -0.3097(2) 0.72959(16) 0.0241(9) Uani d . 1 . .
C C102 0.8428(3) -0.3643(3) 0.72254(18) 0.0343(11) Uani d . 1 . .
H H10E 0.8850 -0.3605 0.7022 0.041 Uiso calc R 1 . .
C C103 0.8159(3) -0.4240(3) 0.7448(2) 0.0427(13) Uani d . 1 . .
H H10F 0.8394 -0.4613 0.7394 0.051 Uiso calc R 1 . .
C C104 0.7551(3) -0.4303(3) 0.7751(2) 0.0428(13) Uani d . 1 . .
H H10G 0.7368 -0.4717 0.7903 0.051 Uiso calc R 1 . .
C C105 0.7217(3) -0.3758(3) 0.7827(2) 0.0394(12) Uani d . 1 . .
H H10H 0.6808 -0.3789 0.8041 0.047 Uiso calc R 1 . .
C C106 0.7472(3) -0.3171(3) 0.75957(18) 0.0330(11) Uani d . 1 . .
H H10I 0.7223 -0.2808 0.7642 0.040 Uiso calc R 1 . .
C C107 0.8446(3) -0.1171(3) 0.75250(18) 0.0363(12) Uani d . 1 . .
H H10J 0.8189 -0.0814 0.7449 0.044 Uiso calc R 1 . .
C C108 0.8351(4) -0.1237(3) 0.8068(2) 0.0658(19) Uani d . 1 . .
H H10K 0.7770 -0.1450 0.8085 0.099 Uiso calc R 1 . .
H H10L 0.8604 -0.0735 0.8320 0.099 Uiso calc R 1 . .
H H10M 0.8616 -0.1568 0.8161 0.099 Uiso calc R 1 . .
C C109 0.9354(3) -0.0818(3) 0.7500(2) 0.0630(18) Uani d . 1 . .
H H10N 0.9415 -0.0774 0.7139 0.095 Uiso calc R 1 . .
H H10O 0.9632 -0.1141 0.7594 0.095 Uiso calc R 1 . .
H H10P 0.9597 -0.0315 0.7751 0.095 Uiso calc R 1 . .
C C110 0.4513(3) -0.3632(3) 0.49128(19) 0.0301(10) Uani d . 1 . .
C C111 0.4308(3) -0.4810(3) 0.42554(18) 0.0356(12) Uani d . 1 . .
H H11A 0.3814 -0.5279 0.4132 0.043 Uiso calc R 1 . .
H H11B 0.4656 -0.4874 0.4543 0.043 Uiso calc R 1 . .
C C112 0.4765(3) -0.4715(3) 0.38000(19) 0.0398(13) Uani d . 1 . .
C C113 0.4468(4) -0.5250(3) 0.3314(2) 0.0530(15) Uani d . 1 . .
H H11C 0.3965 -0.5664 0.3265 0.064 Uiso calc R 1 . .
C C114 0.4893(4) -0.5190(4) 0.2903(2) 0.0620(18) Uani d . 1 . .
H H11D 0.4681 -0.5563 0.2572 0.074 Uiso calc R 1 . .
C C115 0.5613(4) -0.4603(4) 0.2964(2) 0.0570(17) Uani d . 1 . .
H H11E 0.5907 -0.4569 0.2679 0.068 Uiso calc R 1 . .
C C116 0.5917(3) -0.4050(3) 0.3449(2) 0.0456(14) Uani d . 1 . .
H H11F 0.6417 -0.3635 0.3494 0.055 Uiso calc R 1 . .
C C117 0.5492(3) -0.4109(3) 0.38595(19) 0.0393(13) Uani d . 1 . .
H H11G 0.5698 -0.3731 0.4188 0.047 Uiso calc R 1 . .
C C118 0.3315(3) -0.4151(3) 0.41884(19) 0.0422(13) Uani d . 1 . .
H H11H 0.3117 -0.3821 0.4444 0.051 Uiso calc R 1 . .
C C119 0.3501(3) -0.3803(4) 0.3728(2) 0.071(2) Uani d . 1 . .
H H11I 0.3932 -0.3298 0.3860 0.107 Uiso calc R 1 . .
H H11J 0.3009 -0.3762 0.3560 0.107 Uiso calc R 1 . .
H H11K 0.3684 -0.4123 0.3467 0.107 Uiso calc R 1 . .
C C120 0.2643(3) -0.4936(4) 0.4004(2) 0.0635(19) Uani d . 1 . .
H H12B 0.2536 -0.5145 0.4310 0.095 Uiso calc R 1 . .
H H12C 0.2815 -0.5267 0.3744 0.095 Uiso calc R 1 . .
H H12D 0.2145 -0.4901 0.3839 0.095 Uiso calc R 1 . .
C C121 0.1329(3) -0.3201(3) 0.57042(15) 0.0406(13) Uani d D 1 . .
H H12E 0.1657 -0.2671 0.5905 0.049 Uiso calc R 1 . .
H H12V 0.1666 -0.3500 0.5756 0.049 Uiso calc R 1 . .
C C122 0.1232(2) -0.3215(3) 0.51261(15) 0.0331(11) Uani d D 1 . .
H H12F 0.0993 -0.3747 0.4909 0.040 Uiso calc R 1 . .
H H12G 0.0848 -0.2969 0.5051 0.040 Uiso calc R 1 . .
C C123 0.2025(3) -0.2821(3) 0.49689(16) 0.0472(14) Uani d D 1 . .
H H12H 0.2223 -0.2277 0.5157 0.057 Uiso calc R 1 . .
H H12I 0.2427 -0.3020 0.5096 0.057 Uiso calc R 1 . .
C C124 0.2013(3) -0.2889(4) 0.43889(17) 0.0603(18) Uani d D 1 . .
H H12J 0.2558 -0.2601 0.4333 0.090 Uiso calc R 1 . .
H H12K 0.1623 -0.2688 0.4256 0.090 Uiso calc R 1 . .
H H12L 0.1850 -0.3422 0.4197 0.090 Uiso calc R 1 . .
C C125 -0.0164(2) -0.4480(2) 0.64587(16) 0.0237(9) Uani d D 1 . .
H H12M -0.0062 -0.4261 0.6848 0.028 Uiso calc R 1 . .
H H12N -0.0762 -0.4723 0.6337 0.028 Uiso calc R 1 . .
C C126 0.0198(2) -0.5077(2) 0.63444(15) 0.0249(9) Uani d D 1 . .
H H12O 0.0799 -0.4831 0.6448 0.030 Uiso calc R 1 . .
H H12P 0.0069 -0.5318 0.5957 0.030 Uiso calc R 1 . .
C C127 -0.0107(3) -0.5682(2) 0.66324(18) 0.0343(11) Uani d D 1 . .
H H12Q 0.0082 -0.5451 0.7019 0.041 Uiso calc R 1 . .
H H12R -0.0711 -0.5884 0.6565 0.041 Uiso calc R 1 . .
C C128 0.0174(3) -0.6329(3) 0.6468(2) 0.0457(13) Uani d D 1 . .
H H12S -0.0047 -0.6703 0.6666 0.069 Uiso calc R 1 . .
H H12T 0.0771 -0.6137 0.6544 0.069 Uiso calc R 1 . .
H H12U -0.0018 -0.6567 0.6086 0.069 Uiso calc R 1 . .
C C129 -0.1197(2) -0.4052(2) 0.51823(14) 0.0144(8) Uani d . 1 . .
C C130 -0.2356(2) -0.3721(2) 0.49218(17) 0.0250(10) Uani d . 1 . .
H H13B -0.2333 -0.3548 0.5309 0.030 Uiso calc R 1 . .
H H13C -0.2930 -0.4042 0.4759 0.030 Uiso calc R 1 . .
C C131 -0.2102(2) -0.3034(3) 0.47021(16) 0.0248(10) Uani d . 1 . .
C C132 -0.1437(3) -0.2830(3) 0.44520(18) 0.0316(11) Uani d . 1 . .
H H13D -0.1103 -0.3119 0.4423 0.038 Uiso calc R 1 . .
C C133 -0.1250(3) -0.2211(3) 0.4244(2) 0.0413(13) Uani d . 1 . .
H H13E -0.0798 -0.2082 0.4067 0.050 Uiso calc R 1 . .
C C134 -0.1730(3) -0.1779(3) 0.42969(19) 0.0408(13) Uani d . 1 . .
H H13F -0.1609 -0.1356 0.4152 0.049 Uiso calc R 1 . .
C C135 -0.2380(3) -0.1962(3) 0.4558(2) 0.0417(13) Uani d . 1 . .
H H13G -0.2698 -0.1657 0.4602 0.050 Uiso calc R 1 . .
C C136 -0.2570(3) -0.2591(3) 0.47543(17) 0.0308(11) Uani d . 1 . .
H H13H -0.3027 -0.2722 0.4928 0.037 Uiso calc R 1 . .
C C137 -0.2162(3) -0.4868(3) 0.43653(16) 0.0285(10) Uani d . 1 . .
H H13I -0.1682 -0.5001 0.4286 0.034 Uiso calc R 1 . .
C C138 -0.2512(3) -0.4723(3) 0.38708(18) 0.0416(13) Uani d . 1 . .
H H13J -0.2106 -0.4288 0.3793 0.062 Uiso calc R 1 . .
H H13K -0.3002 -0.4615 0.3928 0.062 Uiso calc R 1 . .
H H13L -0.2655 -0.5170 0.3571 0.062 Uiso calc R 1 . .
C C139 -0.2760(3) -0.5534(3) 0.4505(2) 0.0453(13) Uani d . 1 . .
H H13M -0.2511 -0.5611 0.4826 0.068 Uiso calc R 1 . .
H H13N -0.2907 -0.5988 0.4210 0.068 Uiso calc R 1 . .
H H13O -0.3252 -0.5433 0.4570 0.068 Uiso calc R 1 . .
C C140 0.1430(2) -0.2407(2) 0.71770(16) 0.0204(9) Uani d . 1 . .
C C141 0.1560(3) -0.1208(3) 0.77940(18) 0.0332(11) Uani d . 1 . .
H H14B 0.1195 -0.1186 0.7495 0.040 Uiso calc R 1 . .
H H14C 0.2032 -0.0719 0.7906 0.040 Uiso calc R 1 . .
C C142 0.1109(3) -0.1293(3) 0.82486(18) 0.0354(12) Uani d . 1 . .
C C143 0.0414(3) -0.1924(3) 0.82053(19) 0.0369(12) Uani d . 1 . .
H H14D 0.0236 -0.2328 0.7890 0.044 Uiso calc R 1 . .
C C144 -0.0024(4) -0.1973(4) 0.8615(2) 0.0524(15) Uani d . 1 . .
H H14E -0.0504 -0.2405 0.8580 0.063 Uiso calc R 1 . .
C C145 0.0245(5) -0.1387(5) 0.9076(3) 0.078(2) Uani d . 1 . .
H H14F -0.0055 -0.1417 0.9359 0.094 Uiso calc R 1 . .
C C146 0.0942(5) -0.0763(5) 0.9129(3) 0.080(2) Uani d . 1 . .
H H14G 0.1129 -0.0369 0.9449 0.096 Uiso calc R 1 . .
C C147 0.1369(4) -0.0711(4) 0.8715(2) 0.0581(17) Uani d . 1 . .
H H14H 0.1843 -0.0274 0.8749 0.070 Uiso calc R 1 . .
C C148 0.2647(2) -0.1753(3) 0.78910(18) 0.0339(11) Uani d . 1 . .
H H14I 0.2850 -0.2096 0.7651 0.041 Uiso calc R 1 . .
C C149 0.2533(3) -0.2025(3) 0.8380(2) 0.0497(15) Uani d . 1 . .
H H14J 0.2118 -0.2539 0.8285 0.075 Uiso calc R 1 . .
H H14K 0.2356 -0.1688 0.8632 0.075 Uiso calc R 1 . .
H H14L 0.3050 -0.2026 0.8545 0.075 Uiso calc R 1 . .
C C150 0.3289(3) -0.0959(3) 0.8017(2) 0.0529(16) Uani d . 1 . .
H H15B 0.3347 -0.0798 0.7689 0.079 Uiso calc R 1 . .
H H15C 0.3811 -0.0955 0.8176 0.079 Uiso calc R 1 . .
H H15D 0.3122 -0.0612 0.8267 0.079 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Sn1 C5 . . 129.0(2) ?
C1 Sn1 S1 . . 108.14(11) ?
C5 Sn1 S1 . . 115.24(11) ?
C1 Sn1 S3 . . 105.81(13) ?
C5 Sn1 S3 . . 106.94(13) ?
S1 Sn1 S3 . . 79.95(3) ?
C1 Sn1 S2 . . 86.46(13) ?
C5 Sn1 S2 . . 87.93(11) ?
S1 Sn1 S2 . . 65.65(3) ?
S3 Sn1 S2 . . 145.60(3) ?
C1 Sn1 S4 . . 80.36(12) ?
C5 Sn1 S4 . . 80.46(11) ?
S1 Sn1 S4 . . 143.47(3) ?
S3 Sn1 S4 . . 63.67(3) ?
S2 Sn1 S4 . . 150.70(3) ?
C31 Sn2 C35 . . 128.4(2) ?
C35 Sn2 S7 . . 106.00(12) ?
C31 Sn2 S7 . . 107.25(13) ?
C35 Sn2 S5 . . 108.31(11) ?
C31 Sn2 S5 . . 114.79(12) ?
S7 Sn2 S5 . . 81.23(3) ?
C35 Sn2 S6 . . 85.55(13) ?
C31 Sn2 S6 . . 87.23(12) ?
S7 Sn2 S6 . . 147.15(3) ?
S5 Sn2 S6 . . 65.92(3) ?
C35 Sn2 S8 . . 79.77(12) ?
C31 Sn2 S8 . . 81.11(11) ?
S7 Sn2 S8 . . 63.56(3) ?
S5 Sn2 S8 . . 144.60(3) ?
S6 Sn2 S8 . . 149.20(3) ?
C61 Sn3 C65 . . 127.1(2) ?
C61 Sn3 S11 . . 107.63(11) ?
C65 Sn3 S11 . . 106.19(14) ?
C61 Sn3 S9 . . 108.84(10) ?
C65 Sn3 S9 . . 115.46(12) ?
S11 Sn3 S9 . . 81.45(3) ?
C61 Sn3 S10 . . 84.20(12) ?
C65 Sn3 S10 . . 88.60(12) ?
S11 Sn3 S10 . . 147.29(3) ?
S9 Sn3 S10 . . 65.84(3) ?
C61 Sn3 S12 . . 80.57(11) ?
C65 Sn3 S12 . . 79.22(11) ?
S11 Sn3 S12 . . 63.97(3) ?
S9 Sn3 S12 . . 145.29(3) ?
S10 Sn3 S12 . . 148.67(3) ?
C91 Sn4 C95 . . 136.9(2) ?
C95 Sn4 S15 . . 103.13(15) ?
C91 Sn4 S15 . . 102.40(11) ?
C95 Sn4 S13 . . 110.33(16) ?
C91 Sn4 S13 . . 106.98(10) ?
S15 Sn4 S13 . . 82.49(3) ?
C95 Sn4 S14 . . 90.28(14) ?
C91 Sn4 S14 . . 85.44(11) ?
S15 Sn4 S14 . . 148.73(3) ?
S13 Sn4 S14 . . 66.32(3) ?
C95 Sn4 S16 . . 81.52(15) ?
C91 Sn4 S16 . . 79.25(11) ?
S15 Sn4 S16 . . 64.01(4) ?
S13 Sn4 S16 . . 146.39(4) ?
S14 Sn4 S16 . . 146.91(3) ?
C121 Sn5 C125 . . 135.6(2) ?
C121 Sn5 S17 . . 110.68(13) ?
C125 Sn5 S17 . . 108.94(10) ?
C121 Sn5 S19 . . 101.62(14) ?
C125 Sn5 S19 . . 102.85(11) ?
S17 Sn5 S19 . . 82.03(3) ?
C121 Sn5 S18 . . 92.04(12) ?
C125 Sn5 S18 . . 86.15(11) ?
S17 Sn5 S18 . . 66.22(3) ?
S19 Sn5 S18 . . 148.17(3) ?
C121 Sn5 S20 . . 79.36(11) ?
C125 Sn5 S20 . . 79.39(11) ?
S17 Sn5 S20 . . 145.39(3) ?
S19 Sn5 S20 . . 63.38(3) ?
S18 Sn5 S20 . . 148.23(3) ?
C9 S1 Sn1 . . 93.06(13) ?
C9 S2 Sn1 . . 82.79(13) ?
C20 S3 Sn1 . . 96.11(14) ?
C20 S4 Sn1 . . 80.66(13) ?
C39 S5 Sn2 . . 92.80(12) ?
C39 S6 Sn2 . . 82.45(13) ?
C50 S7 Sn2 . . 95.88(14) ?
C50 S8 Sn2 . . 79.96(14) ?
C69 S9 Sn3 . . 92.46(13) ?
C69 S10 Sn3 . . 82.71(14) ?
C80 S11 Sn3 . . 95.66(14) ?
C80 S12 Sn3 . . 80.91(13) ?
C99 S13 Sn4 . . 92.06(13) ?
C99 S14 Sn4 . . 83.62(13) ?
C110 S15 Sn4 . . 95.72(16) ?
C110 S16 Sn4 . . 80.73(16) ?
C129 S17 Sn5 . . 92.08(12) ?
C129 S18 Sn5 . . 83.75(13) ?
C140 S19 Sn5 . . 95.61(14) ?
C140 S20 Sn5 . . 80.31(14) ?
C9 N1 C10 . . 120.9(3) ?
C9 N1 C17 . . 119.6(3) ?
C10 N1 C17 . . 119.5(3) ?
C20 N2 C21 . . 122.0(3) ?
C20 N2 C28 . . 121.3(3) ?
C21 N2 C28 . . 116.5(3) ?
C39 N3 C40 . . 120.7(3) ?
C39 N3 C47 . . 120.4(3) ?
C40 N3 C47 . . 118.9(3) ?
C50 N4 C51 . . 121.5(3) ?
C50 N4 C58 . . 120.4(3) ?
C51 N4 C58 . . 118.1(3) ?
C69 N5 C70 . . 121.2(4) ?
C69 N5 C77 . . 120.2(4) ?
C70 N5 C77 . . 118.4(3) ?
C80 N6 C81 . . 122.8(3) ?
C80 N6 C88 . . 120.0(4) ?
C81 N6 C88 . . 117.1(3) ?
C99 N7 C100 . . 120.3(3) ?
C99 N7 C107 . . 120.8(3) ?
C100 N7 C107 . . 118.9(3) ?
C110 N8 C111 . . 120.9(4) ?
C110 N8 C118 . . 121.0(4) ?
C111 N8 C118 . . 118.1(4) ?
C129 N9 C130 . . 121.3(3) ?
C129 N9 C137 . . 120.2(3) ?
C130 N9 C137 . . 118.2(3) ?
C140 N10 C141 . . 121.4(3) ?
C140 N10 C148 . . 120.9(4) ?
C141 N10 C148 . . 117.7(4) ?
C2' C1 Sn1 . . 128.1(5) ?
C2 C1 Sn1 . . 102.3(3) ?
C2 C1 H1A . . 111.3 ?
Sn1 C1 H1A . . 111.3 ?
C2' C1 H1B . . 108.4 ?
C2 C1 H1B . . 111.3 ?
Sn1 C1 H1B . . 111.3 ?
H1A C1 H1B . . 109.2 ?
C2' C1 H1C . . 105.3 ?
C2 C1 H1C . . 133.9 ?
Sn1 C1 H1C . . 105.3 ?
C2' C1 H1D . . 105.3 ?
C2 C1 H1D . . 101.5 ?
Sn1 C1 H1D . . 105.3 ?
H1C C1 H1D . . 106.0 ?
C3 C2 C1 . . 111.9(5) ?
C3 C2 H2A . . 109.2 ?
C1 C2 H2A . . 109.2 ?
C3 C2 H2B . . 109.2 ?
C1 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C4 C3 C2 . . 115.8(6) ?
C4 C3 H3A . . 108.3 ?
C2 C3 H3A . . 108.3 ?
C4 C3 H3B . . 108.3 ?
C2 C3 H3B . . 108.3 ?
H3A C3 H3B . . 107.4 ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C1 C2' C3' . . 109.4(5) ?
C1 C2' H2C . . 109.8 ?
C3' C2' H2C . . 109.8 ?
C1 C2' H2D . . 109.8 ?
C3' C2' H2D . . 109.8 ?
H2C C2' H2D . . 108.3 ?
C4' C3' C2' . . 114.5(6) ?
C4' C3' H3C . . 108.6 ?
C2' C3' H3C . . 108.6 ?
C4' C3' H3D . . 108.6 ?
C2' C3' H3D . . 108.6 ?
H3C C3' H3D . . 107.6 ?
C3' C4' H4D . . 109.5 ?
C3' C4' H4E . . 109.5 ?
H4D C4' H4E . . 109.5 ?
C3' C4' H4F . . 109.5 ?
H4D C4' H4F . . 109.5 ?
H4E C4' H4F . . 109.5 ?
C6 C5 Sn1 . . 119.0(3) ?
C6 C5 H5A . . 107.6 ?
Sn1 C5 H5A . . 107.6 ?
C6 C5 H5B . . 107.6 ?
Sn1 C5 H5B . . 107.6 ?
H5A C5 H5B . . 107.0 ?
C7 C6 C5 . . 112.9(3) ?
C7 C6 H6A . . 109.0 ?
C5 C6 H6A . . 109.0 ?
C7 C6 H6B . . 109.0 ?
C5 C6 H6B . . 109.0 ?
H6A C6 H6B . . 107.8 ?
C8 C7 C6 . . 117.4(4) ?
C8 C7 H7A . . 108.0 ?
C6 C7 H7A . . 108.0 ?
C8 C7 H7B . . 108.0 ?
C6 C7 H7B . . 108.0 ?
H7A C7 H7B . . 107.2 ?
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 ?
N1 C9 S2 . . 123.9(3) ?
N1 C9 S1 . . 118.0(3) ?
S2 C9 S1 . . 118.0(2) ?
N1 C10 C11 . . 115.2(4) ?
N1 C10 H10A . . 108.5 ?
C11 C10 H10A . . 108.5 ?
N1 C10 H10B . . 108.5 ?
C11 C10 H10B . . 108.5 ?
H10A C10 H10B . . 107.5 ?
C16 C11 C12 . . 118.6(5) ?
C16 C11 C10 . . 124.1(4) ?
C12 C11 C10 . . 117.3(4) ?
C13 C12 C11 . . 120.3(5) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C14 C13 C12 . . 120.7(5) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C15 C14 C13 . . 119.9(5) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 120.0(5) ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C11 C16 C15 . . 120.6(4) ?
C11 C16 H16 . . 119.7 ?
C15 C16 H16 . . 119.7 ?
N1 C17 C19 . . 111.4(4) ?
N1 C17 C18 . . 112.5(4) ?
C19 C17 C18 . . 110.7(4) ?
N1 C17 H17 . . 107.3 ?
C19 C17 H17 . . 107.3 ?
C18 C17 H17 . . 107.3 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
N2 C20 S4 . . 122.2(3) ?
N2 C20 S3 . . 118.2(3) ?
S4 C20 S3 . . 119.6(2) ?
N2 C21 C22 . . 113.8(4) ?
N2 C21 H21A . . 108.8 ?
C22 C21 H21A . . 108.8 ?
N2 C21 H21B . . 108.8 ?
C22 C21 H21B . . 108.8 ?
H21A C21 H21B . . 107.7 ?
C27 C22 C23 . . 118.9(4) ?
C27 C22 C21 . . 119.6(4) ?
C23 C22 C21 . . 121.5(4) ?
C24 C23 C22 . . 120.6(4) ?
C24 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
C25 C24 C23 . . 119.8(4) ?
C25 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
C24 C25 C26 . . 119.9(4) ?
C24 C25 H25 . . 120.1 ?
C26 C25 H25 . . 120.1 ?
C27 C26 C25 . . 120.3(4) ?
C27 C26 H26 . . 119.8 ?
C25 C26 H26 . . 119.8 ?
C26 C27 C22 . . 120.4(4) ?
C26 C27 H27 . . 119.8 ?
C22 C27 H27 . . 119.8 ?
N2 C28 C30 . . 110.5(4) ?
N2 C28 C29 . . 112.2(3) ?
C30 C28 C29 . . 112.9(4) ?
N2 C28 H28 . . 107.0 ?
C30 C28 H28 . . 107.0 ?
C29 C28 H28 . . 107.0 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 Sn2 . . 118.2(3) ?
C32 C31 H31A . . 107.8 ?
Sn2 C31 H31A . . 107.8 ?
C32 C31 H31B . . 107.8 ?
Sn2 C31 H31B . . 107.8 ?
H31A C31 H31B . . 107.1 ?
C31 C32 C33 . . 110.7(3) ?
C31 C32 H32A . . 109.5 ?
C33 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
C33 C32 H32B . . 109.5 ?
H32A C32 H32B . . 108.1 ?
C34 C33 C32 . . 114.7(4) ?
C34 C33 H33A . . 108.6 ?
C32 C33 H33A . . 108.6 ?
C34 C33 H33B . . 108.6 ?
C32 C33 H33B . . 108.6 ?
H33A C33 H33B . . 107.6 ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 Sn2 . . 108.8(3) ?
C36 C35 H35A . . 109.9 ?
Sn2 C35 H35A . . 109.9 ?
C36 C35 H35B . . 109.9 ?
Sn2 C35 H35B . . 109.9 ?
H35A C35 H35B . . 108.3 ?
C37 C36 C35 . . 114.7(4) ?
C37 C36 H36A . . 108.6 ?
C35 C36 H36A . . 108.6 ?
C37 C36 H36B . . 108.6 ?
C35 C36 H36B . . 108.6 ?
H36A C36 H36B . . 107.6 ?
C36 C37 C38 . . 113.2(4) ?
C36 C37 H37A . . 108.9 ?
C38 C37 H37A . . 108.9 ?
C36 C37 H37B . . 108.9 ?
C38 C37 H37B . . 108.9 ?
H37A C37 H37B . . 107.7 ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
N3 C39 S6 . . 122.7(3) ?
N3 C39 S5 . . 119.1(3) ?
S6 C39 S5 . . 118.2(2) ?
N3 C40 C41 . . 115.5(3) ?
N3 C40 H40A . . 108.4 ?
C41 C40 H40A . . 108.4 ?
N3 C40 H40B . . 108.4 ?
C41 C40 H40B . . 108.4 ?
H40A C40 H40B . . 107.5 ?
C46 C41 C42 . . 118.5(5) ?
C46 C41 C40 . . 124.3(4) ?
C42 C41 C40 . . 117.3(4) ?
C43 C42 C41 . . 120.2(5) ?
C43 C42 H42 . . 119.9 ?
C41 C42 H42 . . 119.9 ?
C44 C43 C42 . . 120.9(5) ?
C44 C43 H43 . . 119.5 ?
C42 C43 H43 . . 119.5 ?
C43 C44 C45 . . 119.9(5) ?
C43 C44 H44 . . 120.1 ?
C45 C44 H44 . . 120.1 ?
C44 C45 C46 . . 119.8(5) ?
C44 C45 H45 . . 120.1 ?
C46 C45 H45 . . 120.1 ?
C41 C46 C45 . . 120.7(4) ?
C41 C46 H46 . . 119.7 ?
C45 C46 H46 . . 119.7 ?
N3 C47 C48 . . 111.6(4) ?
N3 C47 C49 . . 112.5(3) ?
C48 C47 C49 . . 111.5(3) ?
N3 C47 H47 . . 107.0 ?
C48 C47 H47 . . 107.0 ?
C49 C47 H47 . . 107.0 ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C47 C49 H49A . . 109.5 ?
C47 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C47 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
N4 C50 S8 . . 122.0(3) ?
N4 C50 S7 . . 118.0(3) ?
S8 C50 S7 . . 120.0(2) ?
N4 C51 C52 . . 113.4(4) ?
N4 C51 H51A . . 108.9 ?
C52 C51 H51A . . 108.9 ?
N4 C51 H51B . . 108.9 ?
C52 C51 H51B . . 108.9 ?
H51A C51 H51B . . 107.7 ?
C57 C52 C53 . . 119.2(4) ?
C57 C52 C51 . . 119.7(4) ?
C53 C52 C51 . . 121.1(4) ?
C54 C53 C52 . . 120.9(4) ?
C54 C53 H53 . . 119.6 ?
C52 C53 H53 . . 119.6 ?
C53 C54 C55 . . 119.8(5) ?
C53 C54 H54 . . 120.1 ?
C55 C54 H54 . . 120.1 ?
C56 C55 C54 . . 119.8(4) ?
C56 C55 H55 . . 120.1 ?
C54 C55 H55 . . 120.1 ?
C55 C56 C57 . . 120.8(5) ?
C55 C56 H56 . . 119.6 ?
C57 C56 H56 . . 119.6 ?
C56 C57 C52 . . 119.6(5) ?
C56 C57 H57 . . 120.2 ?
C52 C57 H57 . . 120.2 ?
C59 C58 N4 . . 111.4(4) ?
C59 C58 C60 . . 111.5(4) ?
N4 C58 C60 . . 112.6(4) ?
C59 C58 H58 . . 107.0 ?
N4 C58 H58 . . 107.0 ?
C60 C58 H58 . . 107.0 ?
C58 C59 H59A . . 109.5 ?
C58 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C58 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C58 C60 H60A . . 109.5 ?
C58 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C58 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C62 C61 Sn3 . . 110.6(3) ?
C62 C61 H61A . . 109.5 ?
Sn3 C61 H61A . . 109.5 ?
C62 C61 H61B . . 109.5 ?
Sn3 C61 H61B . . 109.5 ?
H61A C61 H61B . . 108.1 ?
C63 C62 C61 . . 113.9(3) ?
C63 C62 H62A . . 108.8 ?
C61 C62 H62A . . 108.8 ?
C63 C62 H62B . . 108.8 ?
C61 C62 H62B . . 108.8 ?
H62A C62 H62B . . 107.7 ?
C62 C63 C64 . . 113.9(4) ?
C62 C63 H63A . . 108.8 ?
C64 C63 H63A . . 108.8 ?
C62 C63 H63B . . 108.8 ?
C64 C63 H63B . . 108.8 ?
H63A C63 H63B . . 107.7 ?
C63 C64 H64A . . 109.5 ?
C63 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
C63 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
C66 C65 Sn3 . . 119.0(3) ?
C66 C65 H65A . . 107.6 ?
Sn3 C65 H65A . . 107.6 ?
C66 C65 H65B . . 107.6 ?
Sn3 C65 H65B . . 107.6 ?
H65A C65 H65B . . 107.0 ?
C65 C66 C67 . . 112.3(4) ?
C65 C66 H66A . . 109.1 ?
C67 C66 H66A . . 109.1 ?
C65 C66 H66B . . 109.1 ?
C67 C66 H66B . . 109.1 ?
H66A C66 H66B . . 107.9 ?
C68 C67 C66 . . 114.6(4) ?
C68 C67 H67A . . 108.6 ?
C66 C67 H67A . . 108.6 ?
C68 C67 H67B . . 108.6 ?
C66 C67 H67B . . 108.6 ?
H67A C67 H67B . . 107.6 ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
N5 C69 S10 . . 122.2(3) ?
N5 C69 S9 . . 118.8(3) ?
S10 C69 S9 . . 119.0(2) ?
N5 C70 C71 . . 116.0(4) ?
N5 C70 H70A . . 108.3 ?
C71 C70 H70A . . 108.3 ?
N5 C70 H70B . . 108.3 ?
C71 C70 H70B . . 108.3 ?
H70A C70 H70B . . 107.4 ?
C76 C71 C72 . . 119.3(5) ?
C76 C71 C70 . . 122.9(4) ?
C72 C71 C70 . . 117.8(4) ?
C73 C72 C71 . . 119.9(5) ?
C73 C72 H72 . . 120.0 ?
C71 C72 H72 . . 120.0 ?
C74 C73 C72 . . 121.1(5) ?
C74 C73 H73 . . 119.5 ?
C72 C73 H73 . . 119.5 ?
C73 C74 C75 . . 119.7(6) ?
C73 C74 H74 . . 120.1 ?
C75 C74 H74 . . 120.1 ?
C76 C75 C74 . . 119.1(5) ?
C76 C75 H75 . . 120.4 ?
C74 C75 H75 . . 120.4 ?
C71 C76 C75 . . 120.8(5) ?
C71 C76 H76 . . 119.6 ?
C75 C76 H76 . . 119.6 ?
N5 C77 C78 . . 113.2(4) ?
N5 C77 C79 . . 109.9(4) ?
C78 C77 C79 . . 111.7(4) ?
N5 C77 H77 . . 107.2 ?
C78 C77 H77 . . 107.2 ?
C79 C77 H77 . . 107.2 ?
C77 C78 H78A . . 109.5 ?
C77 C78 H78B . . 109.5 ?
H78A C78 H78B . . 109.5 ?
C77 C78 H78C . . 109.5 ?
H78A C78 H78C . . 109.5 ?
H78B C78 H78C . . 109.5 ?
C77 C79 H79A . . 109.5 ?
C77 C79 H79B . . 109.5 ?
H79A C79 H79B . . 109.5 ?
C77 C79 H79C . . 109.5 ?
H79A C79 H79C . . 109.5 ?
H79B C79 H79C . . 109.5 ?
N6 C80 S12 . . 123.5(3) ?
N6 C80 S11 . . 117.1(3) ?
S12 C80 S11 . . 119.4(2) ?
N6 C81 C82 . . 114.1(4) ?
N6 C81 H81A . . 108.7 ?
C82 C81 H81A . . 108.7 ?
N6 C81 H81B . . 108.7 ?
C82 C81 H81B . . 108.7 ?
H81A C81 H81B . . 107.6 ?
C87 C82 C83 . . 119.0(4) ?
C87 C82 C81 . . 121.5(4) ?
C83 C82 C81 . . 119.6(4) ?
C84 C83 C82 . . 120.7(5) ?
C84 C83 H83 . . 119.7 ?
C82 C83 H83 . . 119.7 ?
C83 C84 C85 . . 120.0(5) ?
C83 C84 H84 . . 120.0 ?
C85 C84 H84 . . 120.0 ?
C84 C85 C86 . . 119.9(5) ?
C84 C85 H85 . . 120.1 ?
C86 C85 H85 . . 120.1 ?
C87 C86 C85 . . 119.5(5) ?
C87 C86 H86 . . 120.2 ?
C85 C86 H86 . . 120.2 ?
C86 C87 C82 . . 120.9(4) ?
C86 C87 H87 . . 119.5 ?
C82 C87 H87 . . 119.5 ?
C89 C88 C90 . . 112.4(5) ?
C89 C88 N6 . . 110.5(4) ?
C90 C88 N6 . . 112.8(4) ?
C89 C88 H88 . . 106.9 ?
C90 C88 H88 . . 106.9 ?
N6 C88 H88 . . 106.9 ?
C88 C89 H89A . . 109.5 ?
C88 C89 H89B . . 109.5 ?
H89A C89 H89B . . 109.5 ?
C88 C89 H89C . . 109.5 ?
H89A C89 H89C . . 109.5 ?
H89B C89 H89C . . 109.5 ?
C88 C90 H90A . . 109.5 ?
C88 C90 H90B . . 109.5 ?
H90A C90 H90B . . 109.5 ?
C88 C90 H90C . . 109.5 ?
H90A C90 H90C . . 109.5 ?
H90B C90 H90C . . 109.5 ?
C92 C91 Sn4 . . 114.7(3) ?
C92 C91 H91A . . 108.6 ?
Sn4 C91 H91A . . 108.6 ?
C92 C91 H91B . . 108.6 ?
Sn4 C91 H91B . . 108.6 ?
H91A C91 H91B . . 107.6 ?
C91 C92 C93 . . 113.3(3) ?
C91 C92 H92A . . 108.9 ?
C93 C92 H92A . . 108.9 ?
C91 C92 H92B . . 108.9 ?
C93 C92 H92B . . 108.9 ?
H92A C92 H92B . . 107.7 ?
C94 C93 C92 . . 113.8(4) ?
C94 C93 H93A . . 108.8 ?
C92 C93 H93A . . 108.8 ?
C94 C93 H93B . . 108.8 ?
C92 C93 H93B . . 108.8 ?
H93A C93 H93B . . 107.7 ?
C93 C94 H94A . . 109.5 ?
C93 C94 H94B . . 109.5 ?
H94A C94 H94B . . 109.5 ?
C93 C94 H94C . . 109.5 ?
H94A C94 H94C . . 109.5 ?
H94B C94 H94C . . 109.5 ?
C96 C95 Sn4 . . 126.3(4) ?
C96' C95 Sn4 . . 113.6(4) ?
C96 C95 H95A . . 105.7 ?
C96' C95 H95A . . 95.5 ?
Sn4 C95 H95A . . 105.7 ?
C96 C95 H95B . . 105.7 ?
Sn4 C95 H95B . . 105.7 ?
H95A C95 H95B . . 106.2 ?
C96 C95 H95C . . 114.1 ?
C96' C95 H95C . . 108.9 ?
Sn4 C95 H95C . . 108.9 ?
C96' C95 H95D . . 108.9 ?
Sn4 C95 H95D . . 108.9 ?
H95C C95 H95D . . 107.7 ?
C95 C96 C97 . . 107.2(5) ?
C95 C96 H96A . . 110.3 ?
C97 C96 H96A . . 110.3 ?
C95 C96 H96B . . 110.3 ?
C97 C96 H96B . . 110.3 ?
H96A C96 H96B . . 108.5 ?
C98 C97 C96 . . 110.9(6) ?
C98 C97 H97A . . 109.5 ?
C96 C97 H97A . . 109.5 ?
C98 C97 H97B . . 109.5 ?
C96 C97 H97B . . 109.5 ?
H97A C97 H97B . . 108.0 ?
C97 C98 H98A . . 109.5 ?
C97 C98 H98B . . 109.5 ?
H98A C98 H98B . . 109.5 ?
C97 C98 H98C . . 109.5 ?
H98A C98 H98C . . 109.5 ?
H98B C98 H98C . . 109.5 ?
C97' C96' C95 . . 120.4(7) ?
C97' C96' H96C . . 107.2 ?
C95 C96' H96C . . 107.2 ?
C97' C96' H96D . . 107.2 ?
C95 C96' H96D . . 107.2 ?
H96C C96' H96D . . 106.9 ?
C98' C97' C96' . . 118.2(10) ?
C98' C97' H97C . . 107.7 ?
C96' C97' H97C . . 107.7 ?
C98' C97' H97D . . 107.7 ?
C96' C97' H97D . . 107.7 ?
H97C C97' H97D . . 107.1 ?
C97' C98' H98D . . 109.5 ?
C97' C98' H98E . . 109.5 ?
H98D C98' H98E . . 109.5 ?
C97' C98' H98F . . 109.5 ?
H98D C98' H98F . . 109.5 ?
H98E C98' H98F . . 109.5 ?
N7 C99 S14 . . 122.8(3) ?
N7 C99 S13 . . 119.1(3) ?
S14 C99 S13 . . 117.9(2) ?
N7 C100 C101 . . 115.1(4) ?
N7 C100 H10C . . 108.5 ?
C101 C100 H10C . . 108.5 ?
N7 C100 H10D . . 108.5 ?
C101 C100 H10D . . 108.5 ?
H10C C100 H10D . . 107.5 ?
C102 C101 C106 . . 118.2(4) ?
C102 C101 C100 . . 117.1(4) ?
C106 C101 C100 . . 124.6(4) ?
C103 C102 C101 . . 120.4(5) ?
C103 C102 H10E . . 119.8 ?
C101 C102 H10E . . 119.8 ?
C102 C103 C104 . . 120.8(5) ?
C102 C103 H10F . . 119.6 ?
C104 C103 H10F . . 119.6 ?
C105 C104 C103 . . 119.1(5) ?
C105 C104 H10G . . 120.5 ?
C103 C104 H10G . . 120.5 ?
C106 C105 C104 . . 120.2(5) ?
C106 C105 H10H . . 119.9 ?
C104 C105 H10H . . 119.9 ?
C105 C106 C101 . . 121.2(4) ?
C105 C106 H10I . . 119.4 ?
C101 C106 H10I . . 119.4 ?
C108 C107 N7 . . 112.5(4) ?
C108 C107 C109 . . 109.7(4) ?
N7 C107 C109 . . 112.2(4) ?
C108 C107 H10J . . 107.4 ?
N7 C107 H10J . . 107.4 ?
C109 C107 H10J . . 107.4 ?
C107 C108 H10K . . 109.5 ?
C107 C108 H10L . . 109.5 ?
H10K C108 H10L . . 109.5 ?
C107 C108 H10M . . 109.5 ?
H10K C108 H10M . . 109.5 ?
H10L C108 H10M . . 109.5 ?
C107 C109 H10N . . 109.5 ?
C107 C109 H10O . . 109.5 ?
H10N C109 H10O . . 109.5 ?
C107 C109 H10P . . 109.5 ?
H10N C109 H10P . . 109.5 ?
H10O C109 H10P . . 109.5 ?
N8 C110 S16 . . 120.9(3) ?
N8 C110 S15 . . 119.6(3) ?
S16 C110 S15 . . 119.4(3) ?
N8 C111 C112 . . 114.5(4) ?
N8 C111 H11A . . 108.6 ?
C112 C111 H11A . . 108.6 ?
N8 C111 H11B . . 108.6 ?
C112 C111 H11B . . 108.6 ?
H11A C111 H11B . . 107.6 ?
C113 C112 C117 . . 118.6(5) ?
C113 C112 C111 . . 119.9(5) ?
C117 C112 C111 . . 121.5(4) ?
C114 C113 C112 . . 120.7(6) ?
C114 C113 H11C . . 119.7 ?
C112 C113 H11C . . 119.7 ?
C115 C114 C113 . . 120.7(5) ?
C115 C114 H11D . . 119.6 ?
C113 C114 H11D . . 119.6 ?
C114 C115 C116 . . 119.5(6) ?
C114 C115 H11E . . 120.3 ?
C116 C115 H11E . . 120.3 ?
C117 C116 C115 . . 119.8(6) ?
C117 C116 H11F . . 120.1 ?
C115 C116 H11F . . 120.1 ?
C116 C117 C112 . . 120.7(5) ?
C116 C117 H11G . . 119.7 ?
C112 C117 H11G . . 119.7 ?
N8 C118 C119 . . 110.9(4) ?
N8 C118 C120 . . 110.6(4) ?
C119 C118 C120 . . 111.5(5) ?
N8 C118 H11H . . 107.9 ?
C119 C118 H11H . . 107.9 ?
C120 C118 H11H . . 107.9 ?
C118 C119 H11I . . 109.5 ?
C118 C119 H11J . . 109.5 ?
H11I C119 H11J . . 109.5 ?
C118 C119 H11K . . 109.5 ?
H11I C119 H11K . . 109.5 ?
H11J C119 H11K . . 109.5 ?
C118 C120 H12B . . 109.5 ?
C118 C120 H12C . . 109.5 ?
H12B C120 H12C . . 109.5 ?
C118 C120 H12D . . 109.5 ?
H12B C120 H12D . . 109.5 ?
H12C C120 H12D . . 109.5 ?
C122 C121 Sn5 . . 122.5(3) ?
C122 C121 H12E . . 106.7 ?
Sn5 C121 H12E . . 106.7 ?
C122 C121 H12V . . 106.7 ?
Sn5 C121 H12V . . 106.7 ?
H12E C121 H12V . . 106.6 ?
C123 C122 C121 . . 112.3(3) ?
C123 C122 H12F . . 109.1 ?
C121 C122 H12F . . 109.1 ?
C123 C122 H12G . . 109.1 ?
C121 C122 H12G . . 109.1 ?
H12F C122 H12G . . 107.9 ?
C124 C123 C122 . . 116.5(4) ?
C124 C123 H12H . . 108.2 ?
C122 C123 H12H . . 108.2 ?
C124 C123 H12I . . 108.2 ?
C122 C123 H12I . . 108.2 ?
H12H C123 H12I . . 107.3 ?
C123 C124 H12J . . 109.5 ?
C123 C124 H12K . . 109.5 ?
H12J C124 H12K . . 109.5 ?
C123 C124 H12L . . 109.5 ?
H12J C124 H12L . . 109.5 ?
H12K C124 H12L . . 109.5 ?
C126 C125 Sn5 . . 114.0(3) ?
C126 C125 H12M . . 108.7 ?
Sn5 C125 H12M . . 108.7 ?
C126 C125 H12N . . 108.7 ?
Sn5 C125 H12N . . 108.7 ?
H12M C125 H12N . . 107.6 ?
C125 C126 C127 . . 113.4(3) ?
C125 C126 H12O . . 108.9 ?
C127 C126 H12O . . 108.9 ?
C125 C126 H12P . . 108.9 ?
C127 C126 H12P . . 108.9 ?
H12O C126 H12P . . 107.7 ?
C128 C127 C126 . . 113.5(3) ?
C128 C127 H12Q . . 108.9 ?
C126 C127 H12Q . . 108.9 ?
C128 C127 H12R . . 108.9 ?
C126 C127 H12R . . 108.9 ?
H12Q C127 H12R . . 107.7 ?
C127 C128 H12S . . 109.5 ?
C127 C128 H12T . . 109.5 ?
H12S C128 H12T . . 109.5 ?
C127 C128 H12U . . 109.5 ?
H12S C128 H12U . . 109.5 ?
H12T C128 H12U . . 109.5 ?
N9 C129 S18 . . 122.8(3) ?
N9 C129 S17 . . 119.2(3) ?
S18 C129 S17 . . 117.95(19) ?
N9 C130 C131 . . 115.2(3) ?
N9 C130 H13B . . 108.5 ?
C131 C130 H13B . . 108.5 ?
N9 C130 H13C . . 108.5 ?
C131 C130 H13C . . 108.5 ?
H13B C130 H13C . . 107.5 ?
C132 C131 C136 . . 118.5(4) ?
C132 C131 C130 . . 123.8(4) ?
C136 C131 C130 . . 117.7(4) ?
C133 C132 C131 . . 121.2(4) ?
C133 C132 H13D . . 119.4 ?
C131 C132 H13D . . 119.4 ?
C132 C133 C134 . . 119.3(5) ?
C132 C133 H13E . . 120.3 ?
C134 C133 H13E . . 120.3 ?
C135 C134 C133 . . 120.3(5) ?
C135 C134 H13F . . 119.9 ?
C133 C134 H13F . . 119.9 ?
C134 C135 C136 . . 119.8(5) ?
C134 C135 H13G . . 120.1 ?
C136 C135 H13G . . 120.1 ?
C135 C136 C131 . . 120.8(4) ?
C135 C136 H13H . . 119.6 ?
C131 C136 H13H . . 119.6 ?
N9 C137 C139 . . 110.3(4) ?
N9 C137 C138 . . 112.8(4) ?
C139 C137 C138 . . 111.9(4) ?
N9 C137 H13I . . 107.2 ?
C139 C137 H13I . . 107.2 ?
C138 C137 H13I . . 107.2 ?
C137 C138 H13J . . 109.5 ?
C137 C138 H13K . . 109.5 ?
H13J C138 H13K . . 109.5 ?
C137 C138 H13L . . 109.5 ?
H13J C138 H13L . . 109.5 ?
H13K C138 H13L . . 109.5 ?
C137 C139 H13M . . 109.5 ?
C137 C139 H13N . . 109.5 ?
H13M C139 H13N . . 109.5 ?
C137 C139 H13O . . 109.5 ?
H13M C139 H13O . . 109.5 ?
H13N C139 H13O . . 109.5 ?
N10 C140 S20 . . 121.6(3) ?
N10 C140 S19 . . 118.4(3) ?
S20 C140 S19 . . 120.0(2) ?
N10 C141 C142 . . 115.0(4) ?
N10 C141 H14B . . 108.5 ?
C142 C141 H14B . . 108.5 ?
N10 C141 H14C . . 108.5 ?
C142 C141 H14C . . 108.5 ?
H14B C141 H14C . . 107.5 ?
C143 C142 C147 . . 119.0(5) ?
C143 C142 C141 . . 121.5(4) ?
C147 C142 C141 . . 119.5(5) ?
C144 C143 C142 . . 120.8(5) ?
C144 C143 H14D . . 119.6 ?
C142 C143 H14D . . 119.6 ?
C143 C144 C145 . . 119.4(6) ?
C143 C144 H14E . . 120.3 ?
C145 C144 H14E . . 120.3 ?
C146 C145 C144 . . 120.5(6) ?
C146 C145 H14F . . 119.7 ?
C144 C145 H14F . . 119.7 ?
C145 C146 C147 . . 119.9(6) ?
C145 C146 H14G . . 120.0 ?
C147 C146 H14G . . 120.0 ?
C146 C147 C142 . . 120.4(6) ?
C146 C147 H14H . . 119.8 ?
C142 C147 H14H . . 119.8 ?
N10 C148 C149 . . 111.1(4) ?
N10 C148 C150 . . 112.0(4) ?
C149 C148 C150 . . 111.5(4) ?
N10 C148 H14I . . 107.3 ?
C149 C148 H14I . . 107.3 ?
C150 C148 H14I . . 107.3 ?
C148 C149 H14J . . 109.5 ?
C148 C149 H14K . . 109.5 ?
H14J C149 H14K . . 109.5 ?
C148 C149 H14L . . 109.5 ?
H14J C149 H14L . . 109.5 ?
H14K C149 H14L . . 109.5 ?
C148 C150 H15B . . 109.5 ?
C148 C150 H15C . . 109.5 ?
H15B C150 H15C . . 109.5 ?
C148 C150 H15D . . 109.5 ?
H15B C150 H15D . . 109.5 ?
H15C C150 H15D . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C1 . 2.141(5) ?
Sn1 C5 . 2.146(4) ?
Sn1 S1 . 2.5290(10) ?
Sn1 S2 . 2.8870(10) ?
Sn1 S3 . 2.5360(10) ?
Sn1 S4 . 3.0310(10) ?
Sn2 C35 . 2.126(5) ?
Sn2 C31 . 2.141(4) ?
Sn2 S5 . 2.5310(10) ?
Sn2 S6 . 2.8770(10) ?
Sn2 S7 . 2.5300(10) ?
Sn2 S8 . 3.0420(10) ?
Sn3 C61 . 2.141(4) ?
Sn3 C65 . 2.156(4) ?
Sn3 S9 . 2.5350(10) ?
Sn3 S10 . 2.8690(10) ?
Sn3 S11 . 2.5290(10) ?
Sn3 S12 . 3.0250(10) ?
Sn4 C95 . 2.134(4) ?
Sn4 C91 . 2.140(4) ?
Sn4 S13 . 2.5440(10) ?
Sn4 S14 . 2.8310(10) ?
Sn4 S15 . 2.5380(10) ?
Sn4 S16 . 3.0090(10) ?
Sn5 C121 . 2.136(4) ?
Sn5 C125 . 2.141(4) ?
Sn5 S17 . 2.5460(10) ?
Sn5 S18 . 2.8370(10) ?
Sn5 S19 . 2.5490(10) ?
Sn5 S20 . 3.0360(10) ?
S1 C9 . 1.757(4) ?
S2 C9 . 1.686(4) ?
S3 C20 . 1.738(4) ?
S4 C20 . 1.695(4) ?
S5 C39 . 1.745(4) ?
S6 C39 . 1.701(4) ?
S7 C50 . 1.736(4) ?
S8 C50 . 1.688(4) ?
S9 C69 . 1.742(4) ?
S10 C69 . 1.683(4) ?
S11 C80 . 1.760(4) ?
S12 C80 . 1.682(4) ?
S13 C99 . 1.744(4) ?
S14 C99 . 1.699(4) ?
S15 C110 . 1.731(5) ?
S16 C110 . 1.706(5) ?
S17 C129 . 1.750(4) ?
S18 C129 . 1.693(4) ?
S19 C140 . 1.730(4) ?
S20 C140 . 1.692(4) ?
N1 C9 . 1.342(5) ?
N1 C10 . 1.469(5) ?
N1 C17 . 1.491(5) ?
N2 C20 . 1.351(5) ?
N2 C21 . 1.469(5) ?
N2 C28 . 1.488(5) ?
N3 C39 . 1.339(4) ?
N3 C40 . 1.475(5) ?
N3 C47 . 1.489(5) ?
N4 C50 . 1.356(5) ?
N4 C51 . 1.469(5) ?
N4 C58 . 1.488(5) ?
N5 C69 . 1.353(5) ?
N5 C70 . 1.474(5) ?
N5 C77 . 1.493(5) ?
N6 C80 . 1.343(5) ?
N6 C81 . 1.459(5) ?
N6 C88 . 1.496(5) ?
N7 C99 . 1.345(5) ?
N7 C100 . 1.474(5) ?
N7 C107 . 1.483(5) ?
N8 C110 . 1.347(5) ?
N8 C111 . 1.465(6) ?
N8 C118 . 1.492(5) ?
N9 C129 . 1.337(4) ?
N9 C130 . 1.471(5) ?
N9 C137 . 1.496(5) ?
N10 C140 . 1.360(5) ?
N10 C141 . 1.466(5) ?
N10 C148 . 1.487(5) ?
C1 C2' . 1.495(4) ?
C1 C2 . 1.539(4) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C1 H1C . 0.9900 ?
C1 H1D . 0.9900 ?
C2 C3 . 1.505(5) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.497(5) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C2' C3' . 1.505(5) ?
C2' H2C . 0.9900 ?
C2' H2D . 0.9900 ?
C3' C4' . 1.499(5) ?
C3' H3C . 0.9900 ?
C3' H3D . 0.9900 ?
C4' H4D . 0.9800 ?
C4' H4E . 0.9800 ?
C4' H4F . 0.9800 ?
C5 C6 . 1.501(4) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 C7 . 1.500(4) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.494(4) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C10 C11 . 1.516(6) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C16 . 1.385(6) ?
C11 C12 . 1.399(6) ?
C12 C13 . 1.379(7) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.378(8) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.374(7) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.395(7) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C19 . 1.507(6) ?
C17 C18 . 1.531(6) ?
C17 H17 . 1.0000 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C21 C22 . 1.522(5) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 C27 . 1.387(5) ?
C22 C23 . 1.387(6) ?
C23 C24 . 1.386(6) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.378(6) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.381(7) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.378(6) ?
C26 H26 . 0.9500 ?
C27 H27 . 0.9500 ?
C28 C30 . 1.494(7) ?
C28 C29 . 1.499(6) ?
C28 H28 . 1.0000 ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 C32 . 1.514(4) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 C33 . 1.515(4) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 C34 . 1.503(4) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 C36 . 1.522(4) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C36 C37 . 1.481(4) ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C37 C38 . 1.510(4) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C40 C41 . 1.504(6) ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
C41 C46 . 1.382(6) ?
C41 C42 . 1.397(6) ?
C42 C43 . 1.382(7) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.368(7) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.374(7) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.398(7) ?
C45 H45 . 0.9500 ?
C46 H46 . 0.9500 ?
C47 C48 . 1.516(6) ?
C47 C49 . 1.532(5) ?
C47 H47 . 1.0000 ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
C51 C52 . 1.514(6) ?
C51 H51A . 0.9900 ?
C51 H51B . 0.9900 ?
C52 C57 . 1.390(6) ?
C52 C53 . 1.392(6) ?
C53 C54 . 1.373(6) ?
C53 H53 . 0.9500 ?
C54 C55 . 1.389(7) ?
C54 H54 . 0.9500 ?
C55 C56 . 1.374(7) ?
C55 H55 . 0.9500 ?
C56 C57 . 1.388(6) ?
C56 H56 . 0.9500 ?
C57 H57 . 0.9500 ?
C58 C59 . 1.485(7) ?
C58 C60 . 1.509(7) ?
C58 H58 . 1.0000 ?
C59 H59A . 0.9800 ?
C59 H59B . 0.9800 ?
C59 H59C . 0.9800 ?
C60 H60A . 0.9800 ?
C60 H60B . 0.9800 ?
C60 H60C . 0.9800 ?
C61 C62 . 1.512(4) ?
C61 H61A . 0.9900 ?
C61 H61B . 0.9900 ?
C62 C63 . 1.501(4) ?
C62 H62A . 0.9900 ?
C62 H62B . 0.9900 ?
C63 C64 . 1.507(4) ?
C63 H63A . 0.9900 ?
C63 H63B . 0.9900 ?
C64 H64A . 0.9800 ?
C64 H64B . 0.9800 ?
C64 H64C . 0.9800 ?
C65 C66 . 1.497(4) ?
C65 H65A . 0.9900 ?
C65 H65B . 0.9900 ?
C66 C67 . 1.507(4) ?
C66 H66A . 0.9900 ?
C66 H66B . 0.9900 ?
C67 C68 . 1.496(4) ?
C67 H67A . 0.9900 ?
C67 H67B . 0.9900 ?
C68 H68A . 0.9800 ?
C68 H68B . 0.9800 ?
C68 H68C . 0.9800 ?
C70 C71 . 1.507(7) ?
C70 H70A . 0.9900 ?
C70 H70B . 0.9900 ?
C71 C76 . 1.381(7) ?
C71 C72 . 1.385(6) ?
C72 C73 . 1.374(7) ?
C72 H72 . 0.9500 ?
C73 C74 . 1.370(8) ?
C73 H73 . 0.9500 ?
C74 C75 . 1.392(8) ?
C74 H74 . 0.9500 ?
C75 C76 . 1.388(7) ?
C75 H75 . 0.9500 ?
C76 H76 . 0.9500 ?
C77 C78 . 1.506(6) ?
C77 C79 . 1.528(7) ?
C77 H77 . 1.0000 ?
C78 H78A . 0.9800 ?
C78 H78B . 0.9800 ?
C78 H78C . 0.9800 ?
C79 H79A . 0.9800 ?
C79 H79B . 0.9800 ?
C79 H79C . 0.9800 ?
C81 C82 . 1.513(6) ?
C81 H81A . 0.9900 ?
C81 H81B . 0.9900 ?
C82 C87 . 1.384(6) ?
C82 C83 . 1.386(6) ?
C83 C84 . 1.378(6) ?
C83 H83 . 0.9500 ?
C84 C85 . 1.381(7) ?
C84 H84 . 0.9500 ?
C85 C86 . 1.391(7) ?
C85 H85 . 0.9500 ?
C86 C87 . 1.379(6) ?
C86 H86 . 0.9500 ?
C87 H87 . 0.9500 ?
C88 C89 . 1.488(7) ?
C88 C90 . 1.490(6) ?
C88 H88 . 1.0000 ?
C89 H89A . 0.9800 ?
C89 H89B . 0.9800 ?
C89 H89C . 0.9800 ?
C90 H90A . 0.9800 ?
C90 H90B . 0.9800 ?
C90 H90C . 0.9800 ?
C91 C92 . 1.502(4) ?
C91 H91A . 0.9900 ?
C91 H91B . 0.9900 ?
C92 C93 . 1.509(4) ?
C92 H92A . 0.9900 ?
C92 H92B . 0.9900 ?
C93 C94 . 1.510(4) ?
C93 H93A . 0.9900 ?
C93 H93B . 0.9900 ?
C94 H94A . 0.9800 ?
C94 H94B . 0.9800 ?
C94 H94C . 0.9800 ?
C95 C96 . 1.476(5) ?
C95 C96' . 1.513(5) ?
C95 H95A . 0.9900 ?
C95 H95B . 0.9900 ?
C95 H95C . 0.9900 ?
C95 H95D . 0.9900 ?
C96 C97 . 1.527(5) ?
C96 H96A . 0.9900 ?
C96 H96B . 0.9900 ?
C97 C98 . 1.494(5) ?
C97 H97A . 0.9900 ?
C97 H97B . 0.9900 ?
C98 H98A . 0.9800 ?
C98 H98B . 0.9800 ?
C98 H98C . 0.9800 ?
C96' C97' . 1.504(5) ?
C96' H96C . 0.9900 ?
C96' H96D . 0.9900 ?
C97' C98' . 1.502(5) ?
C97' H97C . 0.9900 ?
C97' H97D . 0.9900 ?
C98' H98D . 0.9800 ?
C98' H98E . 0.9800 ?
C98' H98F . 0.9800 ?
C100 C101 . 1.507(6) ?
C100 H10C . 0.9900 ?
C100 H10D . 0.9900 ?
C101 C102 . 1.388(6) ?
C101 C106 . 1.388(6) ?
C102 C103 . 1.374(7) ?
C102 H10E . 0.9500 ?
C103 C104 . 1.384(7) ?
C103 H10F . 0.9500 ?
C104 C105 . 1.377(7) ?
C104 H10G . 0.9500 ?
C105 C106 . 1.372(7) ?
C105 H10H . 0.9500 ?
C106 H10I . 0.9500 ?
C107 C108 . 1.475(7) ?
C107 C109 . 1.534(7) ?
C107 H10J . 1.0000 ?
C108 H10K . 0.9800 ?
C108 H10L . 0.9800 ?
C108 H10M . 0.9800 ?
C109 H10N . 0.9800 ?
C109 H10O . 0.9800 ?
C109 H10P . 0.9800 ?
C111 C112 . 1.511(7) ?
C111 H11A . 0.9900 ?
C111 H11B . 0.9900 ?
C112 C113 . 1.383(6) ?
C112 C117 . 1.385(7) ?
C113 C114 . 1.373(8) ?
C113 H11C . 0.9500 ?
C114 C115 . 1.359(8) ?
C114 H11D . 0.9500 ?
C115 C116 . 1.396(7) ?
C115 H11E . 0.9500 ?
C116 C117 . 1.373(7) ?
C116 H11F . 0.9500 ?
C117 H11G . 0.9500 ?
C118 C119 . 1.517(7) ?
C118 C120 . 1.523(7) ?
C118 H11H . 1.0000 ?
C119 H11I . 0.9800 ?
C119 H11J . 0.9800 ?
C119 H11K . 0.9800 ?
C120 H12B . 0.9800 ?
C120 H12C . 0.9800 ?
C120 H12D . 0.9800 ?
C121 C122 . 1.503(4) ?
C121 H12E . 0.9900 ?
C121 H12V . 0.9900 ?
C122 C123 . 1.498(4) ?
C122 H12F . 0.9900 ?
C122 H12G . 0.9900 ?
C123 C124 . 1.494(4) ?
C123 H12H . 0.9900 ?
C123 H12I . 0.9900 ?
C124 H12J . 0.9800 ?
C124 H12K . 0.9800 ?
C124 H12L . 0.9800 ?
C125 C126 . 1.506(4) ?
C125 H12M . 0.9900 ?
C125 H12N . 0.9900 ?
C126 C127 . 1.511(4) ?
C126 H12O . 0.9900 ?
C126 H12P . 0.9900 ?
C127 C128 . 1.508(4) ?
C127 H12Q . 0.9900 ?
C127 H12R . 0.9900 ?
C128 H12S . 0.9800 ?
C128 H12T . 0.9800 ?
C128 H12U . 0.9800 ?
C130 C131 . 1.516(6) ?
C130 H13B . 0.9900 ?
C130 H13C . 0.9900 ?
C131 C132 . 1.383(6) ?
C131 C136 . 1.389(6) ?
C132 C133 . 1.382(7) ?
C132 H13D . 0.9500 ?
C133 C134 . 1.388(7) ?
C133 H13E . 0.9500 ?
C134 C135 . 1.375(7) ?
C134 H13F . 0.9500 ?
C135 C136 . 1.382(7) ?
C135 H13G . 0.9500 ?
C136 H13H . 0.9500 ?
C137 C139 . 1.508(6) ?
C137 C138 . 1.512(6) ?
C137 H13I . 1.0000 ?
C138 H13J . 0.9800 ?
C138 H13K . 0.9800 ?
C138 H13L . 0.9800 ?
C139 H13M . 0.9800 ?
C139 H13N . 0.9800 ?
C139 H13O . 0.9800 ?
C141 C142 . 1.502(7) ?
C141 H14B . 0.9900 ?
C141 H14C . 0.9900 ?
C142 C143 . 1.386(7) ?
C142 C147 . 1.391(6) ?
C143 C144 . 1.381(7) ?
C143 H14D . 0.9500 ?
C144 C145 . 1.385(8) ?
C144 H14E . 0.9500 ?
C145 C146 . 1.376(10) ?
C145 H14F . 0.9500 ?
C146 C147 . 1.379(9) ?
C146 H14G . 0.9500 ?
C147 H14H . 0.9500 ?
C148 C149 . 1.495(7) ?
C148 C150 . 1.517(7) ?
C148 H14I . 1.0000 ?
C149 H14J . 0.9800 ?
C149 H14K . 0.9800 ?
C149 H14L . 0.9800 ?
C150 H15B . 0.9800 ?
C150 H15C . 0.9800 ?
C150 H15D . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 Sn1 S1 C9 . . . . -73.37(19) ?
C5 Sn1 S1 C9 . . . . 79.05(19) ?
S3 Sn1 S1 C9 . . . . -176.85(14) ?
S2 Sn1 S1 C9 . . . . 3.95(14) ?
S4 Sn1 S1 C9 . . . . -171.78(14) ?
C1 Sn1 S2 C9 . . . . 107.59(18) ?
C5 Sn1 S2 C9 . . . . -123.13(19) ?
S1 Sn1 S2 C9 . . . . -4.14(14) ?
S3 Sn1 S2 C9 . . . . -5.53(17) ?
S4 Sn1 S2 C9 . . . . 170.66(15) ?
C1 Sn1 S3 C20 . . . . 71.11(18) ?
C5 Sn1 S3 C20 . . . . -69.23(17) ?
S1 Sn1 S3 C20 . . . . 177.28(14) ?
S2 Sn1 S3 C20 . . . . 178.57(14) ?
S4 Sn1 S3 C20 . . . . 0.64(13) ?
C1 Sn1 S4 C20 . . . . -113.77(18) ?
C5 Sn1 S4 C20 . . . . 113.72(19) ?
S1 Sn1 S4 C20 . . . . -6.23(16) ?
S3 Sn1 S4 C20 . . . . -0.66(14) ?
S2 Sn1 S4 C20 . . . . -178.27(14) ?
C35 Sn2 S5 C39 . . . . 71.52(19) ?
C31 Sn2 S5 C39 . . . . -79.40(19) ?
S7 Sn2 S5 C39 . . . . 175.57(14) ?
S6 Sn2 S5 C39 . . . . -4.75(13) ?
S8 Sn2 S5 C39 . . . . 169.74(14) ?
C35 Sn2 S6 C39 . . . . -107.42(18) ?
C31 Sn2 S6 C39 . . . . 123.70(18) ?
S7 Sn2 S6 C39 . . . . 5.50(16) ?
S5 Sn2 S6 C39 . . . . 4.91(14) ?
S8 Sn2 S6 C39 . . . . -168.85(14) ?
C35 Sn2 S7 C50 . . . . -73.90(18) ?
C31 Sn2 S7 C50 . . . . 66.10(18) ?
S5 Sn2 S7 C50 . . . . 179.45(14) ?
S6 Sn2 S7 C50 . . . . 178.91(14) ?
S8 Sn2 S7 C50 . . . . -4.32(14) ?
C35 Sn2 S8 C50 . . . . 118.22(18) ?
C31 Sn2 S8 C50 . . . . -109.91(19) ?
S7 Sn2 S8 C50 . . . . 4.49(14) ?
S5 Sn2 S8 C50 . . . . 10.93(17) ?
S6 Sn2 S8 C50 . . . . -178.94(15) ?
C61 Sn3 S9 C69 . . . . -73.52(18) ?
C65 Sn3 S9 C69 . . . . 76.8(2) ?
S11 Sn3 S9 C69 . . . . -179.32(14) ?
S10 Sn3 S9 C69 . . . . 0.82(14) ?
S12 Sn3 S9 C69 . . . . -174.39(14) ?
C61 Sn3 S10 C69 . . . . 112.81(17) ?
C65 Sn3 S10 C69 . . . . -119.68(19) ?
S11 Sn3 S10 C69 . . . . -1.11(17) ?
S9 Sn3 S10 C69 . . . . -0.85(14) ?
S12 Sn3 S10 C69 . . . . 173.90(15) ?
C61 Sn3 S11 C80 . . . . 71.68(17) ?
C65 Sn3 S11 C80 . . . . -67.03(18) ?
S9 Sn3 S11 C80 . . . . 178.83(14) ?
S10 Sn3 S11 C80 . . . . 179.07(14) ?
S12 Sn3 S11 C80 . . . . 1.95(14) ?
C61 Sn3 S12 C80 . . . . -117.07(17) ?
C65 Sn3 S12 C80 . . . . 112.1(2) ?
S11 Sn3 S12 C80 . . . . -2.06(14) ?
S9 Sn3 S12 C80 . . . . -7.49(17) ?
S10 Sn3 S12 C80 . . . . -179.06(14) ?
C95 Sn4 S13 C99 . . . . -82.6(2) ?
C91 Sn4 S13 C99 . . . . 75.43(18) ?
S15 Sn4 S13 C99 . . . . 176.16(15) ?
S14 Sn4 S13 C99 . . . . -1.58(15) ?
S16 Sn4 S13 C99 . . . . 171.58(15) ?
C95 Sn4 S14 C99 . . . . 113.8(2) ?
C91 Sn4 S14 C99 . . . . -109.15(18) ?
S15 Sn4 S14 C99 . . . . -2.68(18) ?
S13 Sn4 S14 C99 . . . . 1.63(15) ?
S16 Sn4 S14 C99 . . . . -171.43(16) ?
C95 Sn4 S15 C110 . . . . 71.6(2) ?
C91 Sn4 S15 C110 . . . . -73.36(19) ?
S13 Sn4 S15 C110 . . . . -179.18(16) ?
S14 Sn4 S15 C110 . . . . -175.20(16) ?
S16 Sn4 S15 C110 . . . . -2.00(16) ?
C95 Sn4 S16 C110 . . . . -107.1(2) ?
C91 Sn4 S16 C110 . . . . 111.66(19) ?
S15 Sn4 S16 C110 . . . . 2.04(16) ?
S13 Sn4 S16 C110 . . . . 7.10(19) ?
S14 Sn4 S16 C110 . . . . 175.58(16) ?
C121 Sn5 S17 C129 . . . . 83.08(19) ?
C125 Sn5 S17 C129 . . . . -76.53(17) ?
S19 Sn5 S17 C129 . . . . -177.44(13) ?
S18 Sn5 S17 C129 . . . . 0.25(13) ?
S20 Sn5 S17 C129 . . . . -175.41(13) ?
C121 Sn5 S18 C129 . . . . -112.0(2) ?
C125 Sn5 S18 C129 . . . . 112.39(16) ?
S17 Sn5 S18 C129 . . . . -0.26(13) ?
S19 Sn5 S18 C129 . . . . 4.07(16) ?
S20 Sn5 S18 C129 . . . . 175.06(14) ?
C121 Sn5 S19 C140 . . . . -66.83(19) ?
C125 Sn5 S19 C140 . . . . 75.87(17) ?
S17 Sn5 S19 C140 . . . . -176.42(14) ?
S18 Sn5 S19 C140 . . . . 179.58(14) ?
S20 Sn5 S19 C140 . . . . 4.87(14) ?
C121 Sn5 S20 C140 . . . . 103.8(2) ?
C125 Sn5 S20 C140 . . . . -115.32(17) ?
S17 Sn5 S20 C140 . . . . -7.27(16) ?
S19 Sn5 S20 C140 . . . . -5.02(14) ?
S18 Sn5 S20 C140 . . . . -179.72(15) ?
C5 Sn1 C1 C2' . . . . 4.1(5) ?
S1 Sn1 C1 C2' . . . . 151.4(4) ?
S3 Sn1 C1 C2' . . . . -124.2(4) ?
S2 Sn1 C1 C2' . . . . 88.5(4) ?
S4 Sn1 C1 C2' . . . . -65.2(4) ?
C5 Sn1 C1 C2 . . . . -14.4(5) ?
S1 Sn1 C1 C2 . . . . 133.0(4) ?
S3 Sn1 C1 C2 . . . . -142.6(4) ?
S2 Sn1 C1 C2 . . . . 70.0(4) ?
S4 Sn1 C1 C2 . . . . -83.7(4) ?
C2' C1 C2 C3 . . . . 34.8(8) ?
Sn1 C1 C2 C3 . . . . -174.5(6) ?
C1 C2 C3 C4 . . . . 177.9(9) ?
C2 C1 C2' C3' . . . . -36.6(8) ?
Sn1 C1 C2' C3' . . . . -74.0(8) ?
C1 C2' C3' C4' . . . . -176.0(9) ?
C1 Sn1 C5 C6 . . . . 144.7(4) ?
S1 Sn1 C5 C6 . . . . -0.8(4) ?
S3 Sn1 C5 C6 . . . . -87.5(4) ?
S2 Sn1 C5 C6 . . . . 61.0(4) ?
S4 Sn1 C5 C6 . . . . -146.0(4) ?
Sn1 C5 C6 C7 . . . . 179.6(3) ?
C5 C6 C7 C8 . . . . -178.3(5) ?
C10 N1 C9 S2 . . . . -177.6(3) ?
C17 N1 C9 S2 . . . . 1.6(6) ?
C10 N1 C9 S1 . . . . 3.9(5) ?
C17 N1 C9 S1 . . . . -177.0(3) ?
Sn1 S2 C9 N1 . . . . -172.4(4) ?
Sn1 S2 C9 S1 . . . . 6.2(2) ?
Sn1 S1 C9 N1 . . . . 171.6(3) ?
Sn1 S1 C9 S2 . . . . -7.0(2) ?
C9 N1 C10 C11 . . . . 87.1(5) ?
C17 N1 C10 C11 . . . . -92.0(5) ?
N1 C10 C11 C16 . . . . -14.6(6) ?
N1 C10 C11 C12 . . . . 166.8(4) ?
C16 C11 C12 C13 . . . . 1.5(7) ?
C10 C11 C12 C13 . . . . -179.9(4) ?
C11 C12 C13 C14 . . . . -0.5(8) ?
C12 C13 C14 C15 . . . . -0.1(8) ?
C13 C14 C15 C16 . . . . -0.2(8) ?
C12 C11 C16 C15 . . . . -1.8(7) ?
C10 C11 C16 C15 . . . . 179.6(4) ?
C14 C15 C16 C11 . . . . 1.2(7) ?
C9 N1 C17 C19 . . . . -93.1(5) ?
C10 N1 C17 C19 . . . . 86.0(5) ?
C9 N1 C17 C18 . . . . 141.9(4) ?
C10 N1 C17 C18 . . . . -38.9(5) ?
C21 N2 C20 S4 . . . . 179.3(3) ?
C28 N2 C20 S4 . . . . 3.6(5) ?
C21 N2 C20 S3 . . . . -1.1(5) ?
C28 N2 C20 S3 . . . . -176.9(3) ?
Sn1 S4 C20 N2 . . . . -179.5(3) ?
Sn1 S4 C20 S3 . . . . 1.0(2) ?
Sn1 S3 C20 N2 . . . . 179.3(3) ?
Sn1 S3 C20 S4 . . . . -1.2(2) ?
C20 N2 C21 C22 . . . . 98.0(4) ?
C28 N2 C21 C22 . . . . -86.1(4) ?
N2 C21 C22 C27 . . . . 133.3(4) ?
N2 C21 C22 C23 . . . . -46.4(5) ?
C27 C22 C23 C24 . . . . 0.8(6) ?
C21 C22 C23 C24 . . . . -179.5(4) ?
C22 C23 C24 C25 . . . . -0.3(6) ?
C23 C24 C25 C26 . . . . -1.2(7) ?
C24 C25 C26 C27 . . . . 2.2(7) ?
C25 C26 C27 C22 . . . . -1.7(7) ?
C23 C22 C27 C26 . . . . 0.2(6) ?
C21 C22 C27 C26 . . . . -179.5(4) ?
C20 N2 C28 C30 . . . . 94.9(5) ?
C21 N2 C28 C30 . . . . -81.1(5) ?
C20 N2 C28 C29 . . . . -138.1(5) ?
C21 N2 C28 C29 . . . . 45.9(6) ?
C35 Sn2 C31 C32 . . . . -150.6(3) ?
S7 Sn2 C31 C32 . . . . 81.4(3) ?
S5 Sn2 C31 C32 . . . . -6.7(4) ?
S6 Sn2 C31 C32 . . . . -68.5(3) ?
S8 Sn2 C31 C32 . . . . 140.1(4) ?
Sn2 C31 C32 C33 . . . . 177.5(3) ?
C31 C32 C33 C34 . . . . 175.0(5) ?
C31 Sn2 C35 C36 . . . . 10.0(4) ?
S7 Sn2 C35 C36 . . . . 138.4(3) ?
S5 Sn2 C35 C36 . . . . -135.8(3) ?
S6 Sn2 C35 C36 . . . . -72.9(3) ?
S8 Sn2 C35 C36 . . . . 79.9(3) ?
Sn2 C35 C36 C37 . . . . 178.2(4) ?
C35 C36 C37 C38 . . . . -171.6(5) ?
C40 N3 C39 S6 . . . . 176.9(3) ?
C47 N3 C39 S6 . . . . -3.2(5) ?
C40 N3 C39 S5 . . . . -4.0(5) ?
C47 N3 C39 S5 . . . . 175.9(3) ?
Sn2 S6 C39 N3 . . . . 171.7(4) ?
Sn2 S6 C39 S5 . . . . -7.4(2) ?
Sn2 S5 C39 N3 . . . . -170.8(3) ?
Sn2 S5 C39 S6 . . . . 8.3(2) ?
C39 N3 C40 C41 . . . . -81.4(5) ?
C47 N3 C40 C41 . . . . 98.8(4) ?
N3 C40 C41 C46 . . . . 3.8(6) ?
N3 C40 C41 C42 . . . . -175.9(4) ?
C46 C41 C42 C43 . . . . 0.8(7) ?
C40 C41 C42 C43 . . . . -179.5(4) ?
C41 C42 C43 C44 . . . . -1.7(8) ?
C42 C43 C44 C45 . . . . 1.5(8) ?
C43 C44 C45 C46 . . . . -0.5(8) ?
C42 C41 C46 C45 . . . . 0.2(7) ?
C40 C41 C46 C45 . . . . -179.5(4) ?
C44 C45 C46 C41 . . . . -0.4(8) ?
C39 N3 C47 C48 . . . . 94.4(5) ?
C40 N3 C47 C48 . . . . -85.8(4) ?
C39 N3 C47 C49 . . . . -139.4(4) ?
C40 N3 C47 C49 . . . . 40.4(5) ?
C51 N4 C50 S8 . . . . 170.1(3) ?
C58 N4 C50 S8 . . . . -7.3(6) ?
C51 N4 C50 S7 . . . . -8.5(5) ?
C58 N4 C50 S7 . . . . 174.1(3) ?
Sn2 S8 C50 N4 . . . . 174.7(4) ?
Sn2 S8 C50 S7 . . . . -6.8(2) ?
Sn2 S7 C50 N4 . . . . -173.3(3) ?
Sn2 S7 C50 S8 . . . . 8.1(3) ?
C50 N4 C51 C52 . . . . -95.9(5) ?
C58 N4 C51 C52 . . . . 81.6(5) ?
N4 C51 C52 C57 . . . . -121.3(4) ?
N4 C51 C52 C53 . . . . 58.8(5) ?
C57 C52 C53 C54 . . . . -0.8(7) ?
C51 C52 C53 C54 . . . . 179.1(4) ?
C52 C53 C54 C55 . . . . 0.3(7) ?
C53 C54 C55 C56 . . . . 0.7(7) ?
C54 C55 C56 C57 . . . . -1.3(8) ?
C55 C56 C57 C52 . . . . 0.9(8) ?
C53 C52 C57 C56 . . . . 0.1(7) ?
C51 C52 C57 C56 . . . . -179.7(4) ?
C50 N4 C58 C59 . . . . 95.1(5) ?
C51 N4 C58 C59 . . . . -82.4(5) ?
C50 N4 C58 C60 . . . . -138.8(4) ?
C51 N4 C58 C60 . . . . 43.7(5) ?
C65 Sn3 C61 C62 . . . . -8.5(4) ?
S11 Sn3 C61 C62 . . . . -135.9(3) ?
S9 Sn3 C61 C62 . . . . 137.4(3) ?
S10 Sn3 C61 C62 . . . . 75.3(3) ?
S12 Sn3 C61 C62 . . . . -77.2(3) ?
Sn3 C61 C62 C63 . . . . -177.2(3) ?
C61 C62 C63 C64 . . . . 173.4(4) ?
C61 Sn3 C65 C66 . . . . 135.0(4) ?
S11 Sn3 C65 C66 . . . . -97.1(4) ?
S9 Sn3 C65 C66 . . . . -9.0(4) ?
S10 Sn3 C65 C66 . . . . 53.3(4) ?
S12 Sn3 C65 C66 . . . . -155.7(4) ?
Sn3 C65 C66 C67 . . . . 178.5(4) ?
C65 C66 C67 C68 . . . . 175.6(5) ?
C70 N5 C69 S10 . . . . 172.8(3) ?
C77 N5 C69 S10 . . . . -1.8(6) ?
C70 N5 C69 S9 . . . . -6.3(5) ?
C77 N5 C69 S9 . . . . 179.1(3) ?
Sn3 S10 C69 N5 . . . . -177.8(4) ?
Sn3 S10 C69 S9 . . . . 1.3(2) ?
Sn3 S9 C69 N5 . . . . 177.7(3) ?
Sn3 S9 C69 S10 . . . . -1.5(2) ?
C69 N5 C70 C71 . . . . 91.3(5) ?
C77 N5 C70 C71 . . . . -94.0(5) ?
N5 C70 C71 C76 . . . . -6.5(6) ?
N5 C70 C71 C72 . . . . 172.7(4) ?
C76 C71 C72 C73 . . . . 1.4(7) ?
C70 C71 C72 C73 . . . . -177.8(4) ?
C71 C72 C73 C74 . . . . 1.0(8) ?
C72 C73 C74 C75 . . . . -2.1(8) ?
C73 C74 C75 C76 . . . . 0.9(8) ?
C72 C71 C76 C75 . . . . -2.5(7) ?
C70 C71 C76 C75 . . . . 176.6(4) ?
C74 C75 C76 C71 . . . . 1.4(7) ?
C69 N5 C77 C78 . . . . -141.1(4) ?
C70 N5 C77 C78 . . . . 44.1(6) ?
C69 N5 C77 C79 . . . . 93.2(5) ?
C70 N5 C77 C79 . . . . -81.6(5) ?
C81 N6 C80 S12 . . . . -179.7(3) ?
C88 N6 C80 S12 . . . . 3.4(6) ?
C81 N6 C80 S11 . . . . -1.0(5) ?
C88 N6 C80 S11 . . . . -177.9(3) ?
Sn3 S12 C80 N6 . . . . -178.3(4) ?
Sn3 S12 C80 S11 . . . . 3.1(2) ?
Sn3 S11 C80 N6 . . . . 177.7(3) ?
Sn3 S11 C80 S12 . . . . -3.6(3) ?
C80 N6 C81 C82 . . . . 98.3(5) ?
C88 N6 C81 C82 . . . . -84.7(5) ?
N6 C81 C82 C87 . . . . -47.6(5) ?
N6 C81 C82 C83 . . . . 131.7(4) ?
C87 C82 C83 C84 . . . . -0.5(7) ?
C81 C82 C83 C84 . . . . -179.9(5) ?
C82 C83 C84 C85 . . . . -1.3(8) ?
C83 C84 C85 C86 . . . . 2.2(8) ?
C84 C85 C86 C87 . . . . -1.1(8) ?
C85 C86 C87 C82 . . . . -0.8(7) ?
C83 C82 C87 C86 . . . . 1.6(6) ?
C81 C82 C87 C86 . . . . -179.1(4) ?
C80 N6 C88 C89 . . . . 90.4(5) ?
C81 N6 C88 C89 . . . . -86.7(5) ?
C80 N6 C88 C90 . . . . -142.9(5) ?
C81 N6 C88 C90 . . . . 40.0(6) ?
C95 Sn4 C91 C92 . . . . 10.2(4) ?
S15 Sn4 C91 C92 . . . . 135.4(3) ?
S13 Sn4 C91 C92 . . . . -138.8(3) ?
S14 Sn4 C91 C92 . . . . -75.3(3) ?
S16 Sn4 C91 C92 . . . . 75.3(3) ?
Sn4 C91 C92 C93 . . . . -177.8(3) ?
C91 C92 C93 C94 . . . . -175.2(4) ?
C91 Sn4 C95 C96 . . . . -148.1(8) ?
S15 Sn4 C95 C96 . . . . 87.0(8) ?
S13 Sn4 C95 C96 . . . . 0.2(9) ?
S14 Sn4 C95 C96 . . . . -64.5(8) ?
S16 Sn4 C95 C96 . . . . 147.7(8) ?
C91 Sn4 C95 C96' . . . . -127.6(7) ?
S15 Sn4 C95 C96' . . . . 107.5(7) ?
S13 Sn4 C95 C96' . . . . 20.7(7) ?
S14 Sn4 C95 C96' . . . . -44.0(7) ?
S16 Sn4 C95 C96' . . . . 168.2(7) ?
C96' C95 C96 C97 . . . . 113(2) ?
Sn4 C95 C96 C97 . . . . 173.1(6) ?
C95 C96 C97 C98 . . . . 175.7(10) ?
C96 C95 C96' C97' . . . . -30.9(12) ?
Sn4 C95 C96' C97' . . . . -161.4(9) ?
C95 C96' C97' C98' . . . . -67.2(15) ?
C100 N7 C99 S14 . . . . 178.6(3) ?
C107 N7 C99 S14 . . . . -1.9(6) ?
C100 N7 C99 S13 . . . . -5.5(6) ?
C107 N7 C99 S13 . . . . 174.0(3) ?
Sn4 S14 C99 N7 . . . . 173.5(4) ?
Sn4 S14 C99 S13 . . . . -2.5(2) ?
Sn4 S13 C99 N7 . . . . -173.4(3) ?
Sn4 S13 C99 S14 . . . . 2.7(3) ?
C99 N7 C100 C101 . . . . -79.8(5) ?
C107 N7 C100 C101 . . . . 100.7(5) ?
N7 C100 C101 C102 . . . . 179.1(4) ?
N7 C100 C101 C106 . . . . -0.8(6) ?
C106 C101 C102 C103 . . . . 0.0(7) ?
C100 C101 C102 C103 . . . . -179.8(4) ?
C101 C102 C103 C104 . . . . -0.7(7) ?
C102 C103 C104 C105 . . . . -0.1(8) ?
C103 C104 C105 C106 . . . . 1.5(8) ?
C104 C105 C106 C101 . . . . -2.1(7) ?
C102 C101 C106 C105 . . . . 1.4(7) ?
C100 C101 C106 C105 . . . . -178.8(4) ?
C99 N7 C107 C108 . . . . 101.5(5) ?
C100 N7 C107 C108 . . . . -79.0(5) ?
C99 N7 C107 C109 . . . . -134.2(5) ?
C100 N7 C107 C109 . . . . 45.4(6) ?
C111 N8 C110 S16 . . . . 173.2(3) ?
C118 N8 C110 S16 . . . . -5.3(6) ?
C111 N8 C110 S15 . . . . -4.7(6) ?
C118 N8 C110 S15 . . . . 176.7(3) ?
Sn4 S16 C110 N8 . . . . 178.9(4) ?
Sn4 S16 C110 S15 . . . . -3.1(2) ?
Sn4 S15 C110 N8 . . . . -178.3(3) ?
Sn4 S15 C110 S16 . . . . 3.6(3) ?
C110 N8 C111 C112 . . . . -97.7(5) ?
C118 N8 C111 C112 . . . . 80.9(5) ?
N8 C111 C112 C113 . . . . -122.4(5) ?
N8 C111 C112 C117 . . . . 59.3(6) ?
C117 C112 C113 C114 . . . . 1.2(8) ?
C111 C112 C113 C114 . . . . -177.2(5) ?
C112 C113 C114 C115 . . . . -0.1(10) ?
C113 C114 C115 C116 . . . . -0.8(9) ?
C114 C115 C116 C117 . . . . 0.6(8) ?
C115 C116 C117 C112 . . . . 0.5(7) ?
C113 C112 C117 C116 . . . . -1.4(7) ?
C111 C112 C117 C116 . . . . 177.0(4) ?
C110 N8 C118 C119 . . . . 95.9(6) ?
C111 N8 C118 C119 . . . . -82.7(6) ?
C110 N8 C118 C120 . . . . -139.8(5) ?
C111 N8 C118 C120 . . . . 41.6(6) ?
C125 Sn5 C121 C122 . . . . 115.7(4) ?
S17 Sn5 C121 C122 . . . . -36.2(5) ?
S19 Sn5 C121 C122 . . . . -121.9(4) ?
S18 Sn5 C121 C122 . . . . 29.1(4) ?
S20 Sn5 C121 C122 . . . . 178.3(4) ?
Sn5 C121 C122 C123 . . . . 172.0(4) ?
C121 C122 C123 C124 . . . . 172.3(5) ?
C121 Sn5 C125 C126 . . . . -13.6(4) ?
S17 Sn5 C125 C126 . . . . 138.6(3) ?
S19 Sn5 C125 C126 . . . . -135.6(3) ?
S18 Sn5 C125 C126 . . . . 75.3(3) ?
S20 Sn5 C125 C126 . . . . -76.2(3) ?
Sn5 C125 C126 C127 . . . . 176.8(3) ?
C125 C126 C127 C128 . . . . 173.0(4) ?
C130 N9 C129 S18 . . . . 172.9(3) ?
C137 N9 C129 S18 . . . . -0.9(5) ?
C130 N9 C129 S17 . . . . -6.2(5) ?
C137 N9 C129 S17 . . . . -179.9(3) ?
Sn5 S18 C129 N9 . . . . -178.7(3) ?
Sn5 S18 C129 S17 . . . . 0.4(2) ?
Sn5 S17 C129 N9 . . . . 178.7(3) ?
Sn5 S17 C129 S18 . . . . -0.4(2) ?
C129 N9 C130 C131 . . . . 89.8(5) ?
C137 N9 C130 C131 . . . . -96.3(4) ?
N9 C130 C131 C132 . . . . -2.4(6) ?
N9 C130 C131 C136 . . . . 177.2(3) ?
C136 C131 C132 C133 . . . . -1.8(7) ?
C130 C131 C132 C133 . . . . 177.9(4) ?
C131 C132 C133 C134 . . . . 1.3(7) ?
C132 C133 C134 C135 . . . . 0.6(7) ?
C133 C134 C135 C136 . . . . -1.8(7) ?
C134 C135 C136 C131 . . . . 1.3(7) ?
C132 C131 C136 C135 . . . . 0.5(6) ?
C130 C131 C136 C135 . . . . -179.2(4) ?
C129 N9 C137 C139 . . . . 89.8(5) ?
C130 N9 C137 C139 . . . . -84.2(5) ?
C129 N9 C137 C138 . . . . -144.2(4) ?
C130 N9 C137 C138 . . . . 41.8(5) ?
C141 N10 C140 S20 . . . . -172.6(3) ?
C148 N10 C140 S20 . . . . 7.0(6) ?
C141 N10 C140 S19 . . . . 4.9(6) ?
C148 N10 C140 S19 . . . . -175.5(3) ?
Sn5 S20 C140 N10 . . . . -174.9(4) ?
Sn5 S20 C140 S19 . . . . 7.7(2) ?
Sn5 S19 C140 N10 . . . . 173.4(3) ?
Sn5 S19 C140 S20 . . . . -9.0(3) ?
C140 N10 C141 C142 . . . . 96.5(5) ?
C148 N10 C141 C142 . . . . -83.2(5) ?
N10 C141 C142 C143 . . . . -58.8(6) ?
N10 C141 C142 C147 . . . . 124.4(5) ?
C147 C142 C143 C144 . . . . 0.9(7) ?
C141 C142 C143 C144 . . . . -175.9(4) ?
C142 C143 C144 C145 . . . . -0.9(8) ?
C143 C144 C145 C146 . . . . -0.2(9) ?
C144 C145 C146 C147 . . . . 1.4(11) ?
C145 C146 C147 C142 . . . . -1.4(10) ?
C143 C142 C147 C146 . . . . 0.2(8) ?
C141 C142 C147 C146 . . . . 177.1(5) ?
C140 N10 C148 C149 . . . . -98.4(5) ?
C141 N10 C148 C149 . . . . 81.2(5) ?
C140 N10 C148 C150 . . . . 136.1(4) ?
C141 N10 C148 C150 . . . . -44.2(6) ?
