#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:02:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178765 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/19/4101991.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_4101991
loop_
_publ_author_name
'Zohreh Hassanzadeh Fard'
'Mohammad Reza Halvagar'
'Stefanie Dehnen'
_publ_contact_author
;
Dehnen, Stefanie
Fachbereich Chemie der Philipps-Universitaet
Hans-Meerwein-Str.
D-35043 Marburg, Germany
;
_publ_contact_author_email       dehnen@chemie.uni-marburg.de
_publ_contact_author_fax         +6421-2825653
_publ_contact_author_phone       +6421-2825751
_publ_section_title
;
 Directed Formation of an Organotin Sulfide Cavitand and Its
 Transformation into a Rugby-Ball-like Capsule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2848
_journal_page_last               2849
_journal_paper_doi               10.1021/ja908917w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'(C88 H120 N16 S20 Sn10), 3.12(CHCl3), 4(C3H7NO), 1.08(H2O)'
_chemical_formula_sum            'C103.12 H153.28 Cl9.37 N20 O5.08 S20 Sn12'
_chemical_formula_weight         4152.10
_chemical_name_systematic
; 
 ? 
;
_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                90.84(3)
_cell_angle_beta                 92.62(3)
_cell_angle_gamma                117.68(3)
_cell_formula_units_Z            1
_cell_length_a                   15.727(3)
_cell_length_b                   16.547(3)
_cell_length_c                   18.515(4)
_cell_measurement_reflns_used    3365
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      3.61
_cell_volume                     4258.9(19)
_computing_cell_refinement       'XAREA 1.38 (Stoe 2006)'
_computing_data_collection       'XAREA 1.38 (Stoe 2006)'
_computing_data_reduction        'XAREA 1.38 (Stoe 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  IPDS2T
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2908
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49714
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.57
_exptl_absorpt_coefficient_mu    2.164
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.729
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.756
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         49718
_refine_ls_number_restraints     657
_refine_ls_restrained_S_all      0.753
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0497P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                18205
_reflns_number_total             49718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja908917w_si_002.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        4259.3(15)
_cod_database_code               4101991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C07 C 0.219(2) 0.8994(17) 0.6046(13) 0.093(8) Uani 0.435(8) 1 d PDU A 1
H07 H 0.1558 0.8481 0.5865 0.111 Uiso 0.435(8) 1 calc PR A 1
Cl1 Cl 0.2137(7) 0.9924(5) 0.5713(4) 0.094(4) Uani 0.435(8) 1 d PDU A 1
Cl2 Cl 0.2982(10) 0.8769(10) 0.5614(7) 0.155(5) Uani 0.435(8) 1 d PDU A 1
Cl3 Cl 0.2176(6) 0.8864(6) 0.6895(5) 0.094(4) Uani 0.435(8) 1 d PDU A 1
C1XA C 0.7488(19) 0.1256(18) 0.8672(14) 0.078(9) Uiso 0.457(18) 1 d PDU B 1
H1XA H 0.7590 0.0763 0.8435 0.094 Uiso 0.457(18) 1 calc PR B 1
Cl1A Cl 0.709(2) 0.154(2) 0.7937(15) 0.393(19) Uiso 0.457(18) 1 d PDU B 1
Cl2A Cl 0.867(2) 0.204(3) 0.876(2) 0.45(2) Uiso 0.457(18) 1 d PDU B 1
Cl3A Cl 0.7169(13) 0.0769(12) 0.9405(9) 0.226(10) Uiso 0.457(18) 1 d PDU B 1
O1X O 0.6256(17) 0.9327(16) 0.7053(13) 0.141(10) Uiso 0.543(18) 1 d P B 2
Sn1 Sn 0.00348(5) 0.34667(5) 0.61574(4) 0.04016(19) Uani 1 1 d U . .
Sn2 Sn 0.03520(6) 0.16086(5) 0.63856(4) 0.0461(2) Uani 1 1 d U . .
Sn3 Sn 0.13897(5) 0.29908(5) 0.48787(4) 0.04005(19) Uani 1 1 d U . .
Sn4 Sn 0.20773(5) 0.32571(5) 0.31568(4) 0.04000(19) Uani 1 1 d U . .
Sn5 Sn 0.20380(6) 0.42539(5) 0.14608(4) 0.0522(2) Uani 1 1 d U . .
Sn6 Sn 0.76174(6) 0.76090(5) 0.85518(4) 0.0484(2) Uani 1 1 d U . .
S1 S 0.0316(2) 0.27474(17) 0.72077(14) 0.0439(7) Uani 1 1 d U . .
S2 S 0.1780(2) 0.20772(17) 0.57065(14) 0.0460(7) Uani 1 1 d U . .
S3 S 0.1412(2) 0.43152(17) 0.54587(14) 0.0428(7) Uani 1 1 d U . .
S4 S -0.0501(2) 0.20383(17) 0.53881(15) 0.0497(7) Uani 1 1 d U . .
S5 S 0.05570(19) 0.24695(18) 0.37000(14) 0.0450(7) Uani 1 1 d U . .
S6 S 0.2959(2) 0.37650(18) 0.43342(14) 0.0489(7) Uani 1 1 d U . .
S7 S 0.2502(2) 0.47589(18) 0.27017(14) 0.0468(7) Uani 1 1 d U . .
S8 S 0.6812(2) 0.6115(2) 0.90796(14) 0.0526(8) Uani 1 1 d U . .
S9 S 0.2894(2) 0.24379(17) 0.27027(14) 0.0436(7) Uani 1 1 d U . .
S10 S 0.0979(2) 0.2636(2) 0.18134(15) 0.0510(7) Uani 1 1 d U . .
N1 N 0.0641(6) 0.4776(5) 0.6931(4) 0.0409(17) Uani 1 1 d DU . .
N2 N 0.1429(6) 0.5026(5) 0.7447(4) 0.0431(19) Uani 1 1 d DU . .
H2 H 0.1360 0.4706 0.7835 0.052 Uiso 1 1 calc RD . .
N3 N 0.1155(7) 0.1313(6) 0.7348(5) 0.053(2) Uani 1 1 d DU . .
N4 N 0.1983(6) 0.1969(6) 0.7780(5) 0.052(2) Uani 1 1 d DU . .
H4 H 0.1934 0.2345 0.8096 0.062 Uiso 1 1 calc RD . .
N5 N 0.7096(7) 0.4119(6) 0.8739(5) 0.062(2) Uani 1 1 d DU . .
N6 N 0.6301(7) 0.3438(6) 0.8336(5) 0.065(2) Uani 1 1 d DU . .
H6 H 0.6378 0.3110 0.7991 0.078 Uiso 1 1 calc RD . .
N7 N 0.6384(6) 0.8025(6) 0.8788(5) 0.054(2) Uani 1 1 d DU . .
N8 N 0.5563(6) 0.7825(6) 0.8320(5) 0.058(2) Uani 1 1 d DU . .
H8 H 0.5596 0.8218 0.7993 0.070 Uiso 1 1 calc R . .
C1 C 0.0534(7) 0.6194(6) 0.7183(6) 0.045(3) Uani 1 1 d U . .
H1A H 0.0975 0.6284 0.7604 0.068 Uiso 1 1 calc R . .
H1B H -0.0042 0.6214 0.7342 0.068 Uiso 1 1 calc R . .
H1C H 0.0854 0.6679 0.6843 0.068 Uiso 1 1 calc R . .
C2 C 0.0255(7) 0.5294(6) 0.6820(5) 0.038(2) Uani 1 1 d U . .
C3 C -0.0591(7) 0.4933(7) 0.6223(6) 0.046(2) Uani 1 1 d U . .
H3A H -0.1080 0.5111 0.6371 0.055 Uiso 1 1 calc R . .
H3B H -0.0340 0.5234 0.5766 0.055 Uiso 1 1 calc R . .
C4 C -0.1080(7) 0.3884(6) 0.6083(6) 0.045(2) Uani 1 1 d U . .
C5 C -0.1630(7) 0.3607(7) 0.5356(6) 0.050(3) Uani 1 1 d U . .
H5A H -0.1917 0.2943 0.5279 0.075 Uiso 1 1 calc R . .
H5B H -0.1190 0.3906 0.4974 0.075 Uiso 1 1 calc R . .
H5C H -0.2138 0.3792 0.5343 0.075 Uiso 1 1 calc R . .
C6 C -0.1781(8) 0.3384(8) 0.6705(7) 0.064(3) Uani 1 1 d U . .
H6A H -0.1417 0.3556 0.7174 0.096 Uiso 1 1 calc R . .
H6B H -0.2068 0.2721 0.6619 0.096 Uiso 1 1 calc R . .
H6C H -0.2292 0.3567 0.6705 0.096 Uiso 1 1 calc R . .
C7 C 0.1173(9) 0.0081(7) 0.8078(7) 0.069(3) Uani 1 1 d U . .
H7A H 0.1438 0.0527 0.8486 0.104 Uiso 1 1 calc R . .
H7B H 0.1680 -0.0039 0.7896 0.104 Uiso 1 1 calc R . .
H7C H 0.0651 -0.0489 0.8237 0.104 Uiso 1 1 calc R . .
C8 C 0.0794(9) 0.0450(7) 0.7493(6) 0.057(3) Uani 1 1 d U . .
C9 C -0.0015(9) -0.0204(7) 0.7027(7) 0.068(3) Uani 1 1 d U . .
H9A H -0.0455 -0.0697 0.7329 0.082 Uiso 1 1 calc R . .
H9B H 0.0233 -0.0485 0.6673 0.082 Uiso 1 1 calc R . .
C10 C -0.0623(9) 0.0201(7) 0.6592(7) 0.060(2) Uani 1 1 d U . .
C11 C -0.1077(11) -0.0354(8) 0.5904(7) 0.090(4) Uani 1 1 d U . .
H11A H -0.0596 -0.0453 0.5653 0.135 Uiso 1 1 calc R . .
H11B H -0.1325 -0.0027 0.5592 0.135 Uiso 1 1 calc R . .
H11C H -0.1608 -0.0945 0.6017 0.135 Uiso 1 1 calc R . .
C12 C -0.1371(8) 0.0254(7) 0.7090(7) 0.070(4) Uani 1 1 d U . .
H12A H -0.1037 0.0616 0.7533 0.104 Uiso 1 1 calc R . .
H12B H -0.1834 -0.0363 0.7216 0.104 Uiso 1 1 calc R . .
H12C H -0.1710 0.0545 0.6835 0.104 Uiso 1 1 calc R . .
C13 C 0.6879(10) 0.2925(9) 0.9620(7) 0.088(4) Uani 1 1 d U . .
H13A H 0.6509 0.2496 0.9217 0.131 Uiso 1 1 calc R . .
H13B H 0.6446 0.2895 0.9994 0.131 Uiso 1 1 calc R . .
H13C H 0.7363 0.2763 0.9824 0.131 Uiso 1 1 calc R . .
C14 C 0.7393(9) 0.3920(10) 0.9338(7) 0.073(3) Uani 1 1 d U . .
C15 C 0.8223(8) 0.4693(10) 0.9758(7) 0.079(4) Uani 1 1 d U . .
H15A H 0.8615 0.4448 1.0013 0.095 Uiso 1 1 calc R . .
H15B H 0.7966 0.4944 1.0128 0.095 Uiso 1 1 calc R . .
C16 C 0.1130(9) 0.4534(10) 0.0711(7) 0.080(4) Uani 1 1 d U . .
C17 C 0.0498(12) 0.3724(13) 0.0248(9) 0.133(6) Uani 1 1 d U . .
H17A H 0.0790 0.3754 -0.0214 0.199 Uiso 1 1 calc R . .
H17B H -0.0129 0.3708 0.0159 0.199 Uiso 1 1 calc R . .
H17C H 0.0411 0.3171 0.0491 0.199 Uiso 1 1 calc R . .
C18 C 0.0486(11) 0.4793(13) 0.1125(9) 0.121(6) Uani 1 1 d U . .
H18A H 0.0852 0.5185 0.1548 0.181 Uiso 1 1 calc R . .
H18B H -0.0057 0.4240 0.1286 0.181 Uiso 1 1 calc R . .
H18C H 0.0245 0.5124 0.0813 0.181 Uiso 1 1 calc R . .
C19 C 0.5756(9) 0.8584(9) 0.9760(6) 0.077(4) Uani 1 1 d U . .
H19A H 0.5178 0.8390 0.9437 0.116 Uiso 1 1 calc R . .
H19B H 0.6045 0.9243 0.9866 0.116 Uiso 1 1 calc R . .
H19C H 0.5583 0.8259 1.0212 0.116 Uiso 1 1 calc R . .
C20 C 0.6474(8) 0.8366(8) 0.9395(6) 0.054(3) Uani 1 1 d U . .
C21 C 0.7415(8) 0.8588(8) 0.9836(5) 0.054(3) Uani 1 1 d U . .
H21A H 0.7614 0.9159 1.0129 0.065 Uiso 1 1 calc R . .
H21B H 0.7290 0.8093 1.0175 0.065 Uiso 1 1 calc R . .
C22 C 0.8232(8) 0.8698(7) 0.9388(6) 0.055(2) Uani 1 1 d U . .
C23 C 0.9013(10) 0.8619(11) 0.9877(7) 0.086(4) Uani 1 1 d U . .
H23A H 0.9518 0.8632 0.9579 0.129 Uiso 1 1 calc R . .
H23B H 0.8722 0.8042 1.0127 0.129 Uiso 1 1 calc R . .
H23C H 0.9293 0.9131 1.0234 0.129 Uiso 1 1 calc R . .
C24 C 0.8637(9) 0.9654(8) 0.9015(7) 0.075(4) Uani 1 1 d U . .
H24A H 0.9183 0.9741 0.8733 0.113 Uiso 1 1 calc R . .
H24B H 0.8848 1.0145 0.9389 0.113 Uiso 1 1 calc R . .
H24C H 0.8130 0.9666 0.8695 0.113 Uiso 1 1 calc R . .
C25 C 0.2328(8) 0.5795(6) 0.7334(5) 0.042(2) Uani 1 1 d U . .
C26 C 0.2492(8) 0.6307(6) 0.6736(5) 0.043(2) Uani 1 1 d U . .
H26 H 0.1994 0.6147 0.6367 0.051 Uiso 1 1 calc R . .
C27 C 0.3391(8) 0.7072(7) 0.6663(6) 0.054(3) Uani 1 1 d U . .
H27 H 0.3504 0.7416 0.6240 0.065 Uiso 1 1 calc R . .
C28 C 0.4094(8) 0.7317(6) 0.7191(6) 0.047(2) Uani 1 1 d U . .
H28 H 0.4685 0.7854 0.7145 0.056 Uiso 1 1 calc R . .
C29 C 0.3970(7) 0.6791(7) 0.7815(5) 0.040(2) Uani 1 1 d U . .
C30 C 0.3073(7) 0.6023(7) 0.7877(5) 0.041(2) Uani 1 1 d U . .
C31 C 0.2952(8) 0.5459(6) 0.8493(5) 0.045(2) Uani 1 1 d U . .
H31 H 0.2346 0.4947 0.8552 0.054 Uiso 1 1 calc R . .
C32 C 0.3693(8) 0.5649(7) 0.8987(6) 0.052(3) Uani 1 1 d U . .
H32 H 0.3611 0.5244 0.9366 0.063 Uiso 1 1 calc R . .
C33 C 0.4583(8) 0.6445(8) 0.8943(6) 0.058(3) Uani 1 1 d U . .
H33 H 0.5089 0.6585 0.9301 0.069 Uiso 1 1 calc R . .
C34 C 0.4715(8) 0.7025(7) 0.8368(6) 0.044(2) Uani 1 1 d U . .
C35 C 0.2868(9) 0.1986(7) 0.7679(6) 0.052(2) Uani 1 1 d U . .
C36 C 0.2979(10) 0.1460(8) 0.7145(7) 0.065(3) Uani 1 1 d U . .
H36 H 0.2445 0.1050 0.6839 0.078 Uiso 1 1 calc R . .
C37 C 0.3939(10) 0.1547(7) 0.7062(7) 0.064(3) Uani 1 1 d U . .
H37 H 0.4024 0.1175 0.6707 0.076 Uiso 1 1 calc R . .
C38 C 0.4695(10) 0.2140(8) 0.7475(7) 0.062(3) Uani 1 1 d U . .
H38 H 0.5314 0.2210 0.7382 0.074 Uiso 1 1 calc R . .
C39 C 0.4608(9) 0.2693(8) 0.8074(6) 0.055(2) Uani 1 1 d U . .
C40 C 0.3652(9) 0.2574(7) 0.8164(6) 0.052(2) Uani 1 1 d U . .
C41 C 0.3573(9) 0.3095(7) 0.8763(6) 0.054(3) Uani 1 1 d U . .
H41 H 0.2955 0.3035 0.8845 0.065 Uiso 1 1 calc R . .
C42 C 0.4318(9) 0.3662(9) 0.9217(6) 0.062(3) Uani 1 1 d U . .
H42 H 0.4235 0.4000 0.9603 0.074 Uiso 1 1 calc R . .
C43 C 0.5254(9) 0.3730(8) 0.9084(6) 0.058(3) Uani 1 1 d U . .
H43 H 0.5788 0.4085 0.9411 0.070 Uiso 1 1 calc R . .
C44 C 0.5381(9) 0.3296(8) 0.8502(6) 0.057(3) Uani 1 1 d U . .
O1 O 0.7164(5) 0.6128(5) 0.2546(4) 0.061(2) Uani 1 1 d U . .
N01 N 0.5895(6) 0.5136(5) 0.3148(4) 0.041(2) Uani 1 1 d U . .
C01 C 0.5156(8) 0.4951(7) 0.2563(6) 0.056(3) Uani 1 1 d U . .
H01A H 0.4671 0.5112 0.2734 0.084 Uiso 1 1 calc R . .
H01B H 0.4848 0.4302 0.2416 0.084 Uiso 1 1 calc R . .
H01C H 0.5457 0.5318 0.2148 0.084 Uiso 1 1 calc R . .
C02 C 0.5579(8) 0.4617(9) 0.3777(6) 0.069(4) Uani 1 1 d U . .
H02A H 0.4972 0.4592 0.3910 0.104 Uiso 1 1 calc R . .
H02B H 0.6066 0.4906 0.4177 0.104 Uiso 1 1 calc R . .
H02C H 0.5483 0.3996 0.3678 0.104 Uiso 1 1 calc R . .
C03 C 0.6820(7) 0.5709(6) 0.3084(6) 0.046(3) Uani 1 1 d U . .
H03 H 0.7249 0.5798 0.3491 0.055 Uiso 1 1 calc R . .
O2A O 0.4299(19) 0.818(2) 0.4818(17) 0.320(13) Uani 1 1 d U . .
N02A N 0.5202(11) 0.7291(13) 0.4720(8) 0.121(5) Uani 1 1 d U . .
C04A C 0.5832(13) 0.7928(15) 0.5333(12) 0.158(8) Uani 1 1 d U . .
H04D H 0.5945 0.7574 0.5710 0.237 Uiso 1 1 calc R . .
H04E H 0.5512 0.8259 0.5536 0.237 Uiso 1 1 calc R . .
H04F H 0.6448 0.8365 0.5153 0.237 Uiso 1 1 calc R . .
C05A C 0.5274(15) 0.6578(15) 0.4342(12) 0.153(7) Uani 1 1 d U . .
H05D H 0.5910 0.6816 0.4145 0.229 Uiso 1 1 calc R . .
H05E H 0.4776 0.6331 0.3945 0.229 Uiso 1 1 calc R . .
H05F H 0.5185 0.6092 0.4674 0.229 Uiso 1 1 calc R . .
C06A C 0.4398(14) 0.7394(19) 0.4615(10) 0.150(7) Uani 1 1 d U . .
H06A H 0.3849 0.6896 0.4385 0.181 Uiso 1 1 calc R . .
C08A C 0.2737(17) 0.8724(15) 0.8806(13) 0.100(6) Uani 0.667(8) 1 d PU C 1
H08A H 0.2865 0.8793 0.9343 0.120 Uiso 0.667(8) 1 calc PR C 1
Cl4A Cl 0.3248(5) 0.8114(4) 0.8565(3) 0.094(2) Uani 0.667(8) 1 d PU C 1
Cl5A Cl 0.3392(4) 0.9911(4) 0.8517(3) 0.085(2) Uani 0.667(8) 1 d PU C 1
Cl6A Cl 0.1541(5) 0.8270(4) 0.8711(4) 0.122(3) Uani 0.667(8) 1 d PU C 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
Cl3 C07 Cl2 115.9(18) . . ?
Cl3 C07 Cl1 119.2(14) . . ?
Cl2 C07 Cl1 111.3(13) . . ?
Cl3 C07 H07 102.4 . . ?
Cl2 C07 H07 102.4 . . ?
Cl1 C07 H07 102.4 . . ?
Cl3A C1XA Cl1A 143(2) . . ?
Cl3A C1XA Cl2A 109.6(19) . . ?
Cl1A C1XA Cl2A 103.7(18) . . ?
Cl3A C1XA H1XA 95.8 . . ?
Cl1A C1XA H1XA 95.8 . . ?
Cl2A C1XA H1XA 95.8 . . ?
C4 Sn1 N1 76.4(4) . . ?
C4 Sn1 S3 115.8(2) . . ?
N1 Sn1 S3 86.16(19) . . ?
C4 Sn1 S1 122.8(3) . . ?
N1 Sn1 S1 84.4(2) . . ?
S3 Sn1 S1 115.86(10) . . ?
C4 Sn1 S4 108.6(3) . . ?
N1 Sn1 S4 174.8(2) . . ?
S3 Sn1 S4 92.84(9) . . ?
S1 Sn1 S4 91.55(9) . . ?
C10 Sn2 N3 77.7(4) . . ?
C10 Sn2 S2 123.8(3) . . ?
N3 Sn2 S2 88.7(2) . . ?
C10 Sn2 S1 115.8(3) . . ?
N3 Sn2 S1 85.1(2) . . ?
S2 Sn2 S1 116.92(9) . . ?
C10 Sn2 S4 105.0(4) . . ?
N3 Sn2 S4 175.7(2) . . ?
S2 Sn2 S4 92.35(9) . . ?
S1 Sn2 S4 90.72(9) . . ?
S3 Sn3 S2 113.26(9) . . ?
S3 Sn3 S5 118.47(10) . . ?
S2 Sn3 S5 125.43(10) . . ?
S3 Sn3 S6 98.02(9) . . ?
S2 Sn3 S6 97.66(10) . . ?
S5 Sn3 S6 91.49(9) . . ?
S3 Sn3 S4 84.62(9) . . ?
S2 Sn3 S4 85.00(9) . . ?
S5 Sn3 S4 83.63(9) . . ?
S6 Sn3 S4 175.11(10) . . ?
S5 Sn4 S9 121.23(9) . . ?
S5 Sn4 S7 117.45(9) . . ?
S9 Sn4 S7 118.11(8) . . ?
S5 Sn4 S6 92.35(9) . . ?
S9 Sn4 S6 98.17(10) . . ?
S7 Sn4 S6 97.41(10) . . ?
S5 Sn4 S10 85.34(9) . . ?
S9 Sn4 S10 83.28(9) . . ?
S7 Sn4 S10 83.45(10) . . ?
S6 Sn4 S10 177.68(8) . . ?
C16 Sn5 S7 129.1(4) . . ?
C16 Sn5 S8 115.4(4) . 2_666 ?
S7 Sn5 S8 111.39(10) . 2_666 ?
C16 Sn5 N5 74.2(5) . 2_666 ?
S7 Sn5 N5 82.8(3) . 2_666 ?
S8 Sn5 N5 95.4(2) 2_666 2_666 ?
C16 Sn5 S10 103.9(4) . . ?
S7 Sn5 S10 91.55(10) . . ?
S8 Sn5 S10 93.95(10) 2_666 . ?
N5 Sn5 S10 170.3(2) 2_666 . ?
C22 Sn6 N7 73.9(4) . . ?
C22 Sn6 S9 133.0(3) . 2_666 ?
N7 Sn6 S9 84.9(2) . 2_666 ?
C22 Sn6 S8 111.2(3) . . ?
N7 Sn6 S8 95.1(2) . . ?
S9 Sn6 S8 112.08(11) 2_666 . ?
C22 Sn6 S10 104.8(3) . 2_666 ?
N7 Sn6 S10 171.8(2) . 2_666 ?
S9 Sn6 S10 90.46(9) 2_666 2_666 ?
S8 Sn6 S10 92.89(10) . 2_666 ?
Sn1 S1 Sn2 87.84(9) . . ?
Sn3 S2 Sn2 95.20(10) . . ?
Sn3 S3 Sn1 95.41(9) . . ?
Sn1 S4 Sn2 83.85(10) . . ?
Sn1 S4 Sn3 83.18(9) . . ?
Sn2 S4 Sn3 82.99(9) . . ?
Sn4 S5 Sn3 88.99(10) . . ?
Sn4 S6 Sn3 87.13(10) . . ?
Sn5 S7 Sn4 95.81(11) . . ?
Sn5 S8 Sn6 87.97(9) 2_666 . ?
Sn6 S9 Sn4 96.13(10) 2_666 . ?
Sn5 S10 Sn6 83.37(8) . 2_666 ?
Sn5 S10 Sn4 83.34(10) . . ?
Sn6 S10 Sn4 83.53(9) 2_666 . ?
C2 N1 N2 121.4(8) . . ?
C2 N1 Sn1 114.7(7) . . ?
N2 N1 Sn1 123.7(5) . . ?
N1 N2 C25 119.9(7) . . ?
N1 N2 H2 120.0 . . ?
C25 N2 H2 120.0 . . ?
C8 N3 N4 118.8(9) . . ?
C8 N3 Sn2 114.1(8) . . ?
N4 N3 Sn2 127.1(6) . . ?
C35 N4 N3 117.7(9) . . ?
C35 N4 H4 121.1 . . ?
N3 N4 H4 121.1 . . ?
C14 N5 N6 119.5(10) . . ?
C14 N5 Sn5 111.4(9) . 2_666 ?
N6 N5 Sn5 128.8(7) . 2_666 ?
C44 N6 N5 117.9(10) . . ?
C44 N6 H6 121.1 . . ?
N5 N6 H6 121.1 . . ?
C20 N7 N8 121.2(9) . . ?
C20 N7 Sn6 113.1(8) . . ?
N8 N7 Sn6 125.4(6) . . ?
C34 N8 N7 121.3(9) . . ?
C34 N8 H8 119.3 . . ?
N7 N8 H8 119.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 126.9(10) . . ?
N1 C2 C3 115.3(9) . . ?
C1 C2 C3 117.7(8) . . ?
C4 C3 C2 113.7(8) . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C3 111.5(8) . . ?
C5 C4 C6 109.9(9) . . ?
C3 C4 C6 110.3(8) . . ?
C5 C4 Sn1 111.4(7) . . ?
C3 C4 Sn1 107.5(6) . . ?
C6 C4 Sn1 106.1(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 117.7(10) . . ?
N3 C8 C7 124.7(12) . . ?
C9 C8 C7 117.5(9) . . ?
C8 C9 C10 115.8(9) . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C12 113.0(11) . . ?
C11 C10 C9 110.2(10) . . ?
C12 C10 C9 109.6(9) . . ?
C11 C10 Sn2 111.8(7) . . ?
C12 C10 Sn2 104.7(7) . . ?
C9 C10 Sn2 107.4(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 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C15 116.7(11) . . ?
N5 C14 C13 120.8(14) . . ?
C15 C14 C13 122.5(11) . . ?
C14 C15 C16 113.8(11) . 2_666 ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 2_666 . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 2_666 . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C18 106.9(14) . . ?
C17 C16 C15 109.8(12) . 2_666 ?
C18 C16 C15 111.3(12) . 2_666 ?
C17 C16 Sn5 111.7(10) . . ?
C18 C16 Sn5 109.3(9) . . ?
C15 C16 Sn5 107.9(8) 2_666 . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 C19 127.0(11) . . ?
N7 C20 C21 116.1(10) . . ?
C19 C20 C21 116.9(10) . . ?
C22 C21 C20 114.5(9) . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 109.2(9) . . ?
C21 C22 C24 108.8(9) . . ?
C23 C22 C24 112.1(10) . . ?
C21 C22 Sn6 106.1(7) . . ?
C23 C22 Sn6 111.5(8) . . ?
C24 C22 Sn6 109.0(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 . . ?
C26 C25 C30 119.8(10) . . ?
C26 C25 N2 123.1(10) . . ?
C30 C25 N2 117.1(8) . . ?
C25 C26 C27 120.4(11) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.3(10) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 121.5(10) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C34 120.2(9) . . ?
C30 C29 C28 117.6(10) . . ?
C34 C29 C28 122.2(9) . . ?
C29 C30 C25 120.4(9) . . ?
C29 C30 C31 118.1(10) . . ?
C25 C30 C31 121.5(9) . . ?
C32 C31 C30 121.1(9) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 120.7(10) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 119.6(11) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
N8 C34 C33 121.2(10) . . ?
N8 C34 C29 118.8(9) . . ?
C33 C34 C29 119.9(10) . . ?
C36 C35 N4 122.1(12) . . ?
C36 C35 C40 121.5(11) . . ?
N4 C35 C40 116.4(10) . . ?
C35 C36 C37 118.3(13) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C38 C37 C36 121.2(12) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 122.5(12) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C44 C39 C40 121.9(11) . . ?
C44 C39 C38 122.6(11) . . ?
C40 C39 C38 115.4(12) . . ?
C35 C40 C41 124.4(10) . . ?
C35 C40 C39 120.8(10) . . ?
C41 C40 C39 114.8(12) . . ?
C42 C41 C40 124.5(12) . . ?
C42 C41 H41 117.8 . . ?
C40 C41 H41 117.8 . . ?
C41 C42 C43 116.5(12) . . ?
C41 C42 H42 121.8 . . ?
C43 C42 H42 121.8 . . ?
C44 C43 C42 121.5(12) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C39 120.3(11) . . ?
C43 C44 N6 121.1(12) . . ?
C39 C44 N6 118.5(11) . . ?
C03 N01 C02 120.9(10) . . ?
C03 N01 C01 122.6(8) . . ?
C02 N01 C01 116.4(9) . . ?
N01 C01 H01A 109.5 . . ?
N01 C01 H01B 109.5 . . ?
H01A C01 H01B 109.5 . . ?
N01 C01 H01C 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
N01 C02 H02A 109.5 . . ?
N01 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
N01 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
O1 C03 N01 125.4(11) . . ?
O1 C03 H03 117.3 . . ?
N01 C03 H03 117.3 . . ?
C06A N02A C05A 120(2) . . ?
C06A N02A C04A 109.3(19) . . ?
C05A N02A C04A 130.4(19) . . ?
N02A C04A H04D 109.5 . . ?
N02A C04A H04E 109.5 . . ?
H04D C04A H04E 109.5 . . ?
N02A C04A H04F 109.5 . . ?
H04D C04A H04F 109.5 . . ?
H04E C04A H04F 109.5 . . ?
N02A C05A H05D 109.5 . . ?
N02A C05A H05E 109.5 . . ?
H05D C05A H05E 109.5 . . ?
N02A C05A H05F 109.5 . . ?
H05D C05A H05F 109.5 . . ?
H05E C05A H05F 109.5 . . ?
N02A C06A O2A 126(3) . . ?
N02A C06A H06A 116.9 . . ?
O2A C06A H06A 116.9 . . ?
Cl4A C08A Cl6A 119.1(16) . . ?
Cl4A C08A Cl5A 112.0(11) . . ?
Cl6A C08A Cl5A 114.6(10) . . ?
Cl4A C08A H08A 102.8 . . ?
Cl6A C08A H08A 102.8 . . ?
Cl5A C08A H08A 102.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C07 Cl3 1.59(2) . ?
C07 Cl2 1.69(3) . ?
C07 Cl1 1.70(2) . ?
C07 H07 1.0000 . ?
C1XA Cl3A 1.57(2) . ?
C1XA Cl1A 1.63(3) . ?
C1XA Cl2A 1.70(3) . ?
C1XA H1XA 1.0000 . ?
Sn1 C4 2.162(10) . ?
Sn1 N1 2.350(8) . ?
Sn1 S3 2.412(3) . ?
Sn1 S1 2.423(3) . ?
Sn1 S4 2.503(3) . ?
Sn2 C10 2.164(9) . ?
Sn2 N3 2.325(9) . ?
Sn2 S2 2.428(3) . ?
Sn2 S1 2.428(3) . ?
Sn2 S4 2.533(3) . ?
Sn3 S3 2.411(3) . ?
Sn3 S2 2.420(3) . ?
Sn3 S5 2.420(3) . ?
Sn3 S6 2.465(3) . ?
Sn3 S4 2.857(3) . ?
Sn4 S5 2.406(3) . ?
Sn4 S9 2.424(3) . ?
Sn4 S7 2.430(3) . ?
Sn4 S6 2.443(3) . ?
Sn4 S10 2.848(3) . ?
Sn5 C16 2.153(12) . ?
Sn5 S7 2.395(3) . ?
Sn5 S8 2.412(3) 2_666 ?
Sn5 N5 2.431(9) 2_666 ?
Sn5 S10 2.524(3) . ?
Sn6 C22 2.178(12) . ?
Sn6 N7 2.395(9) . ?
Sn6 S9 2.411(3) 2_666 ?
Sn6 S8 2.439(3) . ?
Sn6 S10 2.541(3) 2_666 ?
S8 Sn5 2.412(3) 2_666 ?
S9 Sn6 2.411(3) 2_666 ?
S10 Sn6 2.541(3) 2_666 ?
N1 C2 1.274(11) . ?
N1 N2 1.423(10) . ?
N2 C25 1.423(12) . ?
N2 H2 0.8800 . ?
N3 C8 1.306(12) . ?
N3 N4 1.442(10) . ?
N4 C35 1.400(13) . ?
N4 H4 0.8800 . ?
N5 C14 1.290(15) . ?
N5 N6 1.404(11) . ?
N5 Sn5 2.431(9) 2_666 ?
N6 C44 1.404(13) . ?
N6 H6 0.8800 . ?
N7 C20 1.223(13) . ?
N7 N8 1.420(10) . ?
N8 C34 1.383(12) . ?
N8 H8 0.8800 . ?
C1 C2 1.483(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.566(15) . ?
C3 C4 1.549(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.509(15) . ?
C4 C6 1.589(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.482(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.458(17) . ?
C9 C10 1.597(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.501(17) . ?
C10 C12 1.560(14) . ?
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 C14 1.570(16) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.506(19) . ?
C15 C16 1.526(15) 2_666 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.47(2) . ?
C16 C18 1.504(18) . ?
C16 C15 1.526(15) 2_666 ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.517(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.539(16) . ?
C21 C22 1.501(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.549(17) . ?
C22 C24 1.587(15) . ?
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 C26 1.365(12) . ?
C25 C30 1.412(14) . ?
C26 C27 1.408(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.346(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.423(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.404(13) . ?
C29 C34 1.423(14) . ?
C30 C31 1.447(13) . ?
C31 C32 1.358(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.415(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(14) . ?
C33 H33 0.9500 . ?
C35 C36 1.377(14) . ?
C35 C40 1.426(16) . ?
C36 C37 1.463(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.331(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.479(15) . ?
C38 H38 0.9500 . ?
C39 C44 1.364(16) . ?
C39 C40 1.440(15) . ?
C40 C41 1.440(15) . ?
C41 C42 1.350(16) . ?
C41 H41 0.9500 . ?
C42 C43 1.457(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.359(15) . ?
C43 H43 0.9500 . ?
O1 C03 1.220(10) . ?
N01 C03 1.330(12) . ?
N01 C02 1.423(11) . ?
N01 C01 1.471(13) . ?
C01 H01A 0.9800 . ?
C01 H01B 0.9800 . ?
C01 H01C 0.9800 . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
C03 H03 0.9500 . ?
O2A C06A 1.42(3) . ?
N02A C06A 1.36(2) . ?
N02A C05A 1.42(2) . ?
N02A C04A 1.51(2) . ?
C04A H04D 0.9800 . ?
C04A H04E 0.9800 . ?
C04A H04F 0.9800 . ?
C05A H05D 0.9800 . ?
C05A H05E 0.9800 . ?
C05A H05F 0.9800 . ?
C06A H06A 0.9500 . ?
C08A Cl4A 1.624(19) . ?
C08A Cl6A 1.67(2) . ?
C08A Cl5A 1.85(2) . ?
C08A H08A 1.0000 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 Sn1 S1 Sn2 132.2(3) . . . . ?
N1 Sn1 S1 Sn2 -158.00(19) . . . . ?
S3 Sn1 S1 Sn2 -75.04(11) . . . . ?
S4 Sn1 S1 Sn2 18.87(9) . . . . ?
C10 Sn2 S1 Sn1 -125.8(4) . . . . ?
N3 Sn2 S1 Sn1 160.4(2) . . . . ?
S2 Sn2 S1 Sn1 74.37(12) . . . . ?
S4 Sn2 S1 Sn1 -18.63(8) . . . . ?
S3 Sn3 S2 Sn2 66.21(12) . . . . ?
S5 Sn3 S2 Sn2 -94.26(11) . . . . ?
S6 Sn3 S2 Sn2 168.39(10) . . . . ?
S4 Sn3 S2 Sn2 -15.74(9) . . . . ?
C10 Sn2 S2 Sn3 127.6(4) . . . . ?
N3 Sn2 S2 Sn3 -158.1(2) . . . . ?
S1 Sn2 S2 Sn3 -74.25(12) . . . . ?
S4 Sn2 S2 Sn3 17.76(10) . . . . ?
S2 Sn3 S3 Sn1 -67.44(12) . . . . ?
S5 Sn3 S3 Sn1 94.51(10) . . . . ?
S6 Sn3 S3 Sn1 -169.39(10) . . . . ?
S4 Sn3 S3 Sn1 14.76(9) . . . . ?
C4 Sn1 S3 Sn3 -129.1(3) . . . . ?
N1 Sn1 S3 Sn3 158.1(2) . . . . ?
S1 Sn1 S3 Sn3 76.26(12) . . . . ?
S4 Sn1 S3 Sn3 -16.85(11) . . . . ?
C4 Sn1 S4 Sn2 -143.7(3) . . . . ?
N1 Sn1 S4 Sn2 19(2) . . . . ?
S3 Sn1 S4 Sn2 97.84(9) . . . . ?
S1 Sn1 S4 Sn2 -18.15(8) . . . . ?
C4 Sn1 S4 Sn3 132.7(3) . . . . ?
N1 Sn1 S4 Sn3 -64(2) . . . . ?
S3 Sn1 S4 Sn3 14.20(9) . . . . ?
S1 Sn1 S4 Sn3 -101.80(9) . . . . ?
C10 Sn2 S4 Sn1 135.1(3) . . . . ?
N3 Sn2 S4 Sn1 5(3) . . . . ?
S2 Sn2 S4 Sn1 -98.87(9) . . . . ?
S1 Sn2 S4 Sn1 18.11(8) . . . . ?
C10 Sn2 S4 Sn3 -141.0(3) . . . . ?
N3 Sn2 S4 Sn3 89(3) . . . . ?
S2 Sn2 S4 Sn3 -15.02(8) . . . . ?
S1 Sn2 S4 Sn3 101.96(8) . . . . ?
S3 Sn3 S4 Sn1 -14.25(9) . . . . ?
S2 Sn3 S4 Sn1 99.73(9) . . . . ?
S5 Sn3 S4 Sn1 -133.74(10) . . . . ?
S6 Sn3 S4 Sn1 -137.1(10) . . . . ?
S3 Sn3 S4 Sn2 -98.86(9) . . . . ?
S2 Sn3 S4 Sn2 15.12(8) . . . . ?
S5 Sn3 S4 Sn2 141.65(9) . . . . ?
S6 Sn3 S4 Sn2 138.3(10) . . . . ?
S9 Sn4 S5 Sn3 102.56(11) . . . . ?
S7 Sn4 S5 Sn3 -98.07(11) . . . . ?
S6 Sn4 S5 Sn3 1.53(10) . . . . ?
S10 Sn4 S5 Sn3 -178.21(9) . . . . ?
S3 Sn3 S5 Sn4 98.44(10) . . . . ?
S2 Sn3 S5 Sn4 -102.01(11) . . . . ?
S6 Sn3 S5 Sn4 -1.51(10) . . . . ?
S4 Sn3 S5 Sn4 178.77(9) . . . . ?
S5 Sn4 S6 Sn3 -1.50(10) . . . . ?
S9 Sn4 S6 Sn3 -123.52(9) . . . . ?
S7 Sn4 S6 Sn3 116.57(9) . . . . ?
S10 Sn4 S6 Sn3 5(2) . . . . ?
S3 Sn3 S6 Sn4 -117.53(10) . . . . ?
S2 Sn3 S6 Sn4 127.55(9) . . . . ?
S5 Sn3 S6 Sn4 1.49(9) . . . . ?
S4 Sn3 S6 Sn4 4.8(11) . . . . ?
C16 Sn5 S7 Sn4 129.7(4) . . . . ?
S8 Sn5 S7 Sn4 -74.51(11) 2_666 . . . ?
N5 Sn5 S7 Sn4 -167.5(2) 2_666 . . . ?
S10 Sn5 S7 Sn4 20.35(10) . . . . ?
S5 Sn4 S7 Sn5 -99.34(11) . . . . ?
S9 Sn4 S7 Sn5 60.69(13) . . . . ?
S6 Sn4 S7 Sn5 164.10(9) . . . . ?
S10 Sn4 S7 Sn5 -18.07(8) . . . . ?
C22 Sn6 S8 Sn5 -117.4(3) . . . 2_666 ?
N7 Sn6 S8 Sn5 167.9(2) . . . 2_666 ?
S9 Sn6 S8 Sn5 81.34(11) 2_666 . . 2_666 ?
S10 Sn6 S8 Sn5 -10.34(10) 2_666 . . 2_666 ?
S5 Sn4 S9 Sn6 99.62(11) . . . 2_666 ?
S7 Sn4 S9 Sn6 -59.62(13) . . . 2_666 ?
S6 Sn4 S9 Sn6 -162.59(9) . . . 2_666 ?
S10 Sn4 S9 Sn6 19.23(8) . . . 2_666 ?
C16 Sn5 S10 Sn6 127.4(4) . . . 2_666 ?
S7 Sn5 S10 Sn6 -101.51(9) . . . 2_666 ?
S8 Sn5 S10 Sn6 10.06(10) 2_666 . . 2_666 ?
N5 Sn5 S10 Sn6 -155.2(15) 2_666 . . 2_666 ?
C16 Sn5 S10 Sn4 -148.3(4) . . . . ?
S7 Sn5 S10 Sn4 -17.29(8) . . . . ?
S8 Sn5 S10 Sn4 94.29(9) 2_666 . . . ?
N5 Sn5 S10 Sn4 -71.0(16) 2_666 . . . ?
S5 Sn4 S10 Sn5 135.49(9) . . . . ?
S9 Sn4 S10 Sn5 -102.27(9) . . . . ?
S7 Sn4 S10 Sn5 17.14(8) . . . . ?
S6 Sn4 S10 Sn5 129(2) . . . . ?
S5 Sn4 S10 Sn6 -140.47(9) . . . 2_666 ?
S9 Sn4 S10 Sn6 -18.23(8) . . . 2_666 ?
S7 Sn4 S10 Sn6 101.18(9) . . . 2_666 ?
S6 Sn4 S10 Sn6 -147(2) . . . 2_666 ?
C4 Sn1 N1 C2 -19.6(6) . . . . ?
S3 Sn1 N1 C2 98.1(6) . . . . ?
S1 Sn1 N1 C2 -145.4(6) . . . . ?
S4 Sn1 N1 C2 177.1(17) . . . . ?
C4 Sn1 N1 N2 165.3(7) . . . . ?
S3 Sn1 N1 N2 -76.9(6) . . . . ?
S1 Sn1 N1 N2 39.6(6) . . . . ?
S4 Sn1 N1 N2 2(3) . . . . ?
C2 N1 N2 C25 -65.6(11) . . . . ?
Sn1 N1 N2 C25 109.1(8) . . . . ?
C10 Sn2 N3 C8 11.8(7) . . . . ?
S2 Sn2 N3 C8 -113.3(7) . . . . ?
S1 Sn2 N3 C8 129.5(7) . . . . ?
S4 Sn2 N3 C8 143(3) . . . . ?
C10 Sn2 N3 N4 -168.5(8) . . . . ?
S2 Sn2 N3 N4 66.4(7) . . . . ?
S1 Sn2 N3 N4 -50.7(7) . . . . ?
S4 Sn2 N3 N4 -38(3) . . . . ?
C8 N3 N4 C35 72.2(11) . . . . ?
Sn2 N3 N4 C35 -107.5(8) . . . . ?
C14 N5 N6 C44 87.6(12) . . . . ?
Sn5 N5 N6 C44 -85.5(10) 2_666 . . . ?
C22 Sn6 N7 C20 -25.2(8) . . . . ?
S9 Sn6 N7 C20 -162.8(8) 2_666 . . . ?
S8 Sn6 N7 C20 85.5(8) . . . . ?
S10 Sn6 N7 C20 -106.8(17) 2_666 . . . ?
C22 Sn6 N7 N8 161.2(9) . . . . ?
S9 Sn6 N7 N8 23.6(7) 2_666 . . . ?
S8 Sn6 N7 N8 -88.2(8) . . . . ?
S10 Sn6 N7 N8 79.5(19) 2_666 . . . ?
C20 N7 N8 C34 -83.3(13) . . . . ?
Sn6 N7 N8 C34 89.9(10) . . . . ?
N2 N1 C2 C1 0.0(14) . . . . ?
Sn1 N1 C2 C1 -175.2(7) . . . . ?
N2 N1 C2 C3 178.7(7) . . . . ?
Sn1 N1 C2 C3 3.5(10) . . . . ?
N1 C2 C3 C4 22.8(11) . . . . ?
C1 C2 C3 C4 -158.3(8) . . . . ?
C2 C3 C4 C5 -160.2(8) . . . . ?
C2 C3 C4 C6 77.5(10) . . . . ?
C2 C3 C4 Sn1 -37.9(9) . . . . ?
N1 Sn1 C4 C5 151.1(7) . . . . ?
S3 Sn1 C4 C5 72.3(7) . . . . ?
S1 Sn1 C4 C5 -135.0(6) . . . . ?
S4 Sn1 C4 C5 -30.4(7) . . . . ?
N1 Sn1 C4 C3 28.7(6) . . . . ?
S3 Sn1 C4 C3 -50.1(7) . . . . ?
S1 Sn1 C4 C3 102.6(6) . . . . ?
S4 Sn1 C4 C3 -152.9(6) . . . . ?
N1 Sn1 C4 C6 -89.4(7) . . . . ?
S3 Sn1 C4 C6 -168.2(6) . . . . ?
S1 Sn1 C4 C6 -15.4(8) . . . . ?
S4 Sn1 C4 C6 89.1(7) . . . . ?
N4 N3 C8 C9 -177.1(9) . . . . ?
Sn2 N3 C8 C9 2.6(12) . . . . ?
N4 N3 C8 C7 0.1(15) . . . . ?
Sn2 N3 C8 C7 179.8(8) . . . . ?
N3 C8 C9 C10 -22.4(14) . . . . ?
C7 C8 C9 C10 160.2(9) . . . . ?
C8 C9 C10 C11 152.3(10) . . . . ?
C8 C9 C10 C12 -82.8(11) . . . . ?
C8 C9 C10 Sn2 30.4(11) . . . . ?
N3 Sn2 C10 C11 -141.5(10) . . . . ?
S2 Sn2 C10 C11 -61.5(10) . . . . ?
S1 Sn2 C10 C11 140.2(8) . . . . ?
S4 Sn2 C10 C11 41.8(10) . . . . ?
N3 Sn2 C10 C12 95.9(8) . . . . ?
S2 Sn2 C10 C12 175.9(7) . . . . ?
S1 Sn2 C10 C12 17.5(9) . . . . ?
S4 Sn2 C10 C12 -80.8(8) . . . . ?
N3 Sn2 C10 C9 -20.5(7) . . . . ?
S2 Sn2 C10 C9 59.5(8) . . . . ?
S1 Sn2 C10 C9 -98.9(7) . . . . ?
S4 Sn2 C10 C9 162.8(6) . . . . ?
N6 N5 C14 C15 -177.6(10) . . . . ?
Sn5 N5 C14 C15 -3.3(13) 2_666 . . . ?
N6 N5 C14 C13 0.2(16) . . . . ?
Sn5 N5 C14 C13 174.5(8) 2_666 . . . ?
N5 C14 C15 C16 -26.1(16) . . . 2_666 ?
C13 C14 C15 C16 156.1(10) . . . 2_666 ?
S7 Sn5 C16 C17 -140.5(10) . . . . ?
S8 Sn5 C16 C17 64.5(11) 2_666 . . . ?
N5 Sn5 C16 C17 153.0(11) 2_666 . . . ?
S10 Sn5 C16 C17 -36.8(11) . . . . ?
S7 Sn5 C16 C18 -22.5(12) . . . . ?
S8 Sn5 C16 C18 -177.4(9) 2_666 . . . ?
N5 Sn5 C16 C18 -88.9(11) 2_666 . . . ?
S10 Sn5 C16 C18 81.2(11) . . . . ?
S7 Sn5 C16 C15 98.7(10) . . . 2_666 ?
S8 Sn5 C16 C15 -56.2(11) 2_666 . . 2_666 ?
N5 Sn5 C16 C15 32.3(10) 2_666 . . 2_666 ?
S10 Sn5 C16 C15 -157.6(9) . . . 2_666 ?
N8 N7 C20 C19 3.1(17) . . . . ?
Sn6 N7 C20 C19 -170.8(9) . . . . ?
N8 N7 C20 C21 -177.4(9) . . . . ?
Sn6 N7 C20 C21 8.7(12) . . . . ?
N7 C20 C21 C22 22.3(14) . . . . ?
C19 C20 C21 C22 -158.1(10) . . . . ?
C20 C21 C22 C23 -162.6(10) . . . . ?
C20 C21 C22 C24 74.8(12) . . . . ?
C20 C21 C22 Sn6 -42.4(11) . . . . ?
N7 Sn6 C22 C21 32.9(7) . . . . ?
S9 Sn6 C22 C21 99.5(7) 2_666 . . . ?
S8 Sn6 C22 C21 -56.4(8) . . . . ?
S10 Sn6 C22 C21 -155.5(7) 2_666 . . . ?
N7 Sn6 C22 C23 151.7(8) . . . . ?
S9 Sn6 C22 C23 -141.7(7) 2_666 . . . ?
S8 Sn6 C22 C23 62.4(8) . . . . ?
S10 Sn6 C22 C23 -36.7(8) 2_666 . . . ?
N7 Sn6 C22 C24 -84.2(8) . . . . ?
S9 Sn6 C22 C24 -17.5(9) 2_666 . . . ?
S8 Sn6 C22 C24 -173.5(6) . . . . ?
S10 Sn6 C22 C24 87.4(7) 2_666 . . . ?
N1 N2 C25 C26 -1.6(13) . . . . ?
N1 N2 C25 C30 178.1(8) . . . . ?
C30 C25 C26 C27 -1.1(14) . . . . ?
N2 C25 C26 C27 178.6(8) . . . . ?
C25 C26 C27 C28 -1.5(15) . . . . ?
C26 C27 C28 C29 3.4(16) . . . . ?
C27 C28 C29 C30 -2.5(14) . . . . ?
C27 C28 C29 C34 178.1(10) . . . . ?
C34 C29 C30 C25 179.2(9) . . . . ?
C28 C29 C30 C25 -0.2(13) . . . . ?
C34 C29 C30 C31 -3.4(13) . . . . ?
C28 C29 C30 C31 177.2(8) . . . . ?
C26 C25 C30 C29 1.9(14) . . . . ?
N2 C25 C30 C29 -177.8(8) . . . . ?
C26 C25 C30 C31 -175.4(9) . . . . ?
N2 C25 C30 C31 4.9(13) . . . . ?
C29 C30 C31 C32 -1.9(14) . . . . ?
C25 C30 C31 C32 175.5(10) . . . . ?
C30 C31 C32 C33 4.8(16) . . . . ?
C31 C32 C33 C34 -2.4(16) . . . . ?
N7 N8 C34 C33 9.4(15) . . . . ?
N7 N8 C34 C29 -170.0(8) . . . . ?
C32 C33 C34 N8 177.8(9) . . . . ?
C32 C33 C34 C29 -2.8(15) . . . . ?
C30 C29 C34 N8 -174.9(9) . . . . ?
C28 C29 C34 N8 4.5(14) . . . . ?
C30 C29 C34 C33 5.7(14) . . . . ?
C28 C29 C34 C33 -174.9(9) . . . . ?
N3 N4 C35 C36 5.7(13) . . . . ?
N3 N4 C35 C40 -173.7(8) . . . . ?
N4 C35 C36 C37 177.8(9) . . . . ?
C40 C35 C36 C37 -2.9(15) . . . . ?
C35 C36 C37 C38 -2.0(16) . . . . ?
C36 C37 C38 C39 4.6(17) . . . . ?
C37 C38 C39 C44 179.5(10) . . . . ?
C37 C38 C39 C40 -2.3(15) . . . . ?
C36 C35 C40 C41 -175.6(9) . . . . ?
N4 C35 C40 C41 3.8(14) . . . . ?
C36 C35 C40 C39 5.2(15) . . . . ?
N4 C35 C40 C39 -175.4(8) . . . . ?
C44 C39 C40 C35 175.6(9) . . . . ?
C38 C39 C40 C35 -2.6(14) . . . . ?
C44 C39 C40 C41 -3.7(14) . . . . ?
C38 C39 C40 C41 178.1(8) . . . . ?
C35 C40 C41 C42 -178.9(10) . . . . ?
C39 C40 C41 C42 0.3(14) . . . . ?
C40 C41 C42 C43 -0.8(15) . . . . ?
C41 C42 C43 C44 4.7(14) . . . . ?
C42 C43 C44 C39 -8.1(15) . . . . ?
C42 C43 C44 N6 173.5(9) . . . . ?
C40 C39 C44 C43 7.6(16) . . . . ?
C38 C39 C44 C43 -174.3(9) . . . . ?
C40 C39 C44 N6 -174.0(9) . . . . ?
C38 C39 C44 N6 4.1(15) . . . . ?
N5 N6 C44 C43 -7.3(14) . . . . ?
N5 N6 C44 C39 174.3(9) . . . . ?
C02 N01 C03 O1 174.3(10) . . . . ?
C01 N01 C03 O1 -1.2(15) . . . . ?
C05A N02A C06A O2A -165(2) . . . . ?
C04A N02A C06A O2A 23(3) . . . . ?
