#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/13/2231342.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_2231342
loop_
_publ_author_name
'Win, Yip-Foo'
'Choong, Chen-Shang'
'Ha, Sie-Tiong'
'Yeap, Chin Sing'
'Fun, Hoong-Kun'
_publ_section_title
;
 Octabutylbis[μ₂-4-(diethylamino)benzoato-κ²O:O']bis[4-(diethylamino)benzoato-κO]di-μ₃-oxido-tetratin(IV)
;
_journal_coeditor_code           WM2503
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1018
_journal_page_last               m1019
_journal_paper_doi               10.1107/S1600536811025360
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C11 H14 N O2)4 O2]'
_chemical_formula_moiety         'C76 H128 N4 O10 Sn4'
_chemical_formula_sum            'C76 H128 N4 O10 Sn4'
_chemical_formula_weight         1732.58
_chemical_name_systematic
;
Octabutylbis[μ₂-4-(diethylamino)benzoato-κ²O:O']bis[4-
(diethylamino)benzoato-κO]di-μ₃-oxido-tetratin(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                102.3740(10)
_cell_angle_beta                 90.1000(10)
_cell_angle_gamma                92.1640(10)
_cell_formula_units_Z            2
_cell_length_a                   11.73940(10)
_cell_length_b                   14.44490(10)
_cell_length_c                   24.3248(3)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.21
_cell_volume                     4025.96(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       'φ and ω scans'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52692
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.8825
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.273
_refine_diff_density_min         -1.970
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         15818
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0261P)²+6.8533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                13267
_reflns_number_total             15818
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2503.cif
_cod_data_source_block           I
_cod_database_code               2231342
_cod_database_fobs_code          2231342
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1A 0.478986(18) 0.809151(15) 0.055867(9) 0.01723(6) Uani d . 1 1 . .
Sn Sn2A 0.391885(18) 1.045239(15) 0.040096(9) 0.01598(6) Uani d . 1 1 . .
O O1A 0.35629(19) 0.76271(16) 0.13734(10) 0.0236(5) Uani d . 1 1 . .
O O2A 0.36192(19) 0.89993(15) 0.11042(9) 0.0193(5) Uani d . 1 1 . .
O O3A 0.59208(19) 0.72863(16) -0.00960(10) 0.0261(5) Uani d . 1 1 . .
O O4A 0.50617(18) 0.92753(14) 0.02312(9) 0.0178(5) Uani d . 1 1 . .
O O5A 0.71510(19) 0.82851(15) -0.03965(10) 0.0231(5) Uani d . 1 1 . .
N N1A -0.0066(2) 0.9869(2) 0.30775(12) 0.0251(7) Uani d . 1 1 . .
N N2A 0.9622(2) 0.43136(19) -0.11082(12) 0.0241(6) Uani d . 1 1 . .
C C1A 0.3217(3) 0.8447(2) 0.14233(13) 0.0188(7) Uani d . 1 1 . .
C C2A 0.2364(3) 0.8830(2) 0.18500(13) 0.0193(7) Uani d . 1 1 . .
C C3A 0.1989(3) 0.8300(2) 0.22419(14) 0.0219(7) Uani d . 1 1 . .
H H3AA 0.2286 0.7693 0.2226 0.026 Uiso calc R 1 1 . .
C C4A 0.1208(3) 0.8639(2) 0.26451(14) 0.0235(8) Uani d . 1 1 . .
H H4AA 0.0982 0.8264 0.2906 0.028 Uiso calc R 1 1 . .
C C5A 0.0732(3) 0.9533(2) 0.26819(14) 0.0221(7) Uani d . 1 1 . .
C C6A 0.1106(3) 1.0064(2) 0.22859(14) 0.0247(8) Uani d . 1 1 . .
H H6AA 0.0805 1.0668 0.2295 0.030 Uiso calc R 1 1 . .
C C7A 0.1903(3) 0.9715(2) 0.18873(14) 0.0216(7) Uani d . 1 1 . .
H H7AA 0.2145 1.0091 0.1630 0.026 Uiso calc R 1 1 . .
C C8A -0.0500(3) 0.9322(2) 0.34796(15) 0.0288(8) Uani d . 1 1 . .
H H8AA -0.0511 0.8638 0.3300 0.035 Uiso calc R 1 1 . .
H H8AB -0.1293 0.9495 0.3577 0.035 Uiso calc R 1 1 . .
C C9A 0.0213(4) 0.9490(3) 0.40155(15) 0.0356(9) Uani d . 1 1 . .
H H9AA -0.0108 0.9106 0.4269 0.053 Uiso calc R 1 1 . .
H H9AB 0.0209 1.0163 0.4201 0.053 Uiso calc R 1 1 . .
H H9AC 0.0998 0.9311 0.3923 0.053 Uiso calc R 1 1 . .
C C10A -0.0506(3) 1.0821(3) 0.31406(15) 0.0295(8) Uani d . 1 1 . .
H H10A 0.0109 1.1255 0.3055 0.035 Uiso calc R 1 1 . .
H H10B -0.0730 1.1053 0.3537 0.035 Uiso calc R 1 1 . .
C C11A -0.1524(4) 1.0852(3) 0.27605(18) 0.0439(11) Uani d . 1 1 . .
H H11A -0.1801 1.1498 0.2832 0.066 Uiso calc R 1 1 . .
H H11B -0.2132 1.0415 0.2838 0.066 Uiso calc R 1 1 . .
H H11C -0.1296 1.0663 0.2366 0.066 Uiso calc R 1 1 . .
C C12A 0.6853(3) 0.7465(2) -0.03204(13) 0.0192(7) Uani d . 1 1 . .
C C13A 0.7614(3) 0.6667(2) -0.05067(13) 0.0188(7) Uani d . 1 1 . .
C C14A 0.8547(3) 0.6736(2) -0.08525(14) 0.0209(7) Uani d . 1 1 . .
H H14A 0.8730 0.7324 -0.0953 0.025 Uiso calc R 1 1 . .
C C15A 0.9207(3) 0.5970(2) -0.10509(14) 0.0230(7) Uani d . 1 1 . .
H H15A 0.9827 0.6037 -0.1292 0.028 Uiso calc R 1 1 . .
C C16A 0.8983(3) 0.5088(2) -0.09036(14) 0.0199(7) Uani d . 1 1 . .
C C17A 0.8071(3) 0.5037(2) -0.05348(14) 0.0223(7) Uani d . 1 1 . .
H H17A 0.7914 0.4463 -0.0413 0.027 Uiso calc R 1 1 . .
C C18A 0.7401(3) 0.5802(2) -0.03471(14) 0.0210(7) Uani d . 1 1 . .
H H18A 0.6782 0.5741 -0.0105 0.025 Uiso calc R 1 1 . .
C C19A 1.0610(3) 0.4370(3) -0.14608(16) 0.0307(9) Uani d . 1 1 . .
H H19A 1.1155 0.3891 -0.1404 0.037 Uiso calc R 1 1 . .
H H19B 1.0994 0.5004 -0.1339 0.037 Uiso calc R 1 1 . .
C C20A 1.0318(4) 0.4209(3) -0.20813(17) 0.0433(11) Uani d . 1 1 . .
H H20A 1.1018 0.4244 -0.2296 0.065 Uiso calc R 1 1 . .
H H20B 0.9806 0.4698 -0.2144 0.065 Uiso calc R 1 1 . .
H H20C 0.9940 0.3582 -0.2206 0.065 Uiso calc R 1 1 . .
C C21A 0.9296(3) 0.3371(2) -0.10203(15) 0.0249(8) Uani d . 1 1 . .
H H21A 0.9558 0.2889 -0.1343 0.030 Uiso calc R 1 1 . .
H H21B 0.8454 0.3307 -0.1009 0.030 Uiso calc R 1 1 . .
C C22A 0.9790(3) 0.3175(3) -0.04801(16) 0.0334(9) Uani d . 1 1 . .
H H22A 0.9555 0.2531 -0.0446 0.050 Uiso calc R 1 1 . .
H H22B 0.9510 0.3634 -0.0157 0.050 Uiso calc R 1 1 . .
H H22C 1.0624 0.3232 -0.0489 0.050 Uiso calc R 1 1 . .
C C23A 0.6087(3) 0.8180(3) 0.11947(17) 0.0338(9) Uani d . 1 1 . .
H H23A 0.6018 0.8794 0.1464 0.041 Uiso calc R 1 1 . .
H H23E 0.5908 0.7675 0.1403 0.041 Uiso calc R 1 1 . .
C C24A 0.7303(3) 0.8102(3) 0.10251(17) 0.0418(10) Uani d . 1 1 . .
H H24A 0.7415 0.8404 0.0699 0.050 Uiso calc R 1 1 . .
H H24B 0.7461 0.7422 0.0897 0.050 Uiso calc R 1 1 . .
C C25A 0.8194(4) 0.8555(3) 0.14889(18) 0.0451(11) Uani d . 1 1 . .
H H25A 0.8969 0.8426 0.1340 0.054 Uiso calc R 1 1 . .
H H25B 0.8116 0.9251 0.1579 0.054 Uiso calc R 1 1 . .
C C26A 0.8066(4) 0.8195(3) 0.20097(18) 0.0475(11) Uani d . 1 1 . .
H H26A 0.8656 0.8496 0.2282 0.071 Uiso calc R 1 1 . .
H H26B 0.8146 0.7507 0.1924 0.071 Uiso calc R 1 1 . .
H H26C 0.7312 0.8345 0.2169 0.071 Uiso calc R 1 1 . .
C C27A 0.3490(3) 0.7202(2) 0.00821(14) 0.0218(7) Uani d . 1 1 . .
H H27A 0.3626 0.6537 0.0101 0.026 Uiso calc R 1 1 . .
H H27B 0.2748 0.7368 0.0262 0.026 Uiso calc R 1 1 . .
C C28A 0.3401(3) 0.7258(2) -0.05356(14) 0.0232(8) Uani d . 1 1 . .
H H28A 0.4132 0.7070 -0.0721 0.028 Uiso calc R 1 1 . .
H H28B 0.3285 0.7925 -0.0557 0.028 Uiso calc R 1 1 . .
C C29A 0.2436(3) 0.6633(3) -0.08579(15) 0.0299(8) Uani d . 1 1 . .
H H29A 0.2590 0.5960 -0.0870 0.036 Uiso calc R 1 1 . .
H H29B 0.1714 0.6778 -0.0653 0.036 Uiso calc R 1 1 . .
C C30A 0.2294(3) 0.6769(3) -0.14536(16) 0.0375(10) Uani d . 1 1 . .
H H30A 0.1669 0.6349 -0.1641 0.056 Uiso calc R 1 1 . .
H H30B 0.3001 0.6616 -0.1661 0.056 Uiso calc R 1 1 . .
H H30C 0.2119 0.7430 -0.1445 0.056 Uiso calc R 1 1 . .
C C31A 0.4474(3) 1.1223(2) 0.12122(15) 0.0288(8) Uani d . 1 1 . .
H H31A 0.4773 1.1853 0.1168 0.035 Uiso calc R 1 1 . .
H H31C 0.3790 1.1333 0.1452 0.035 Uiso calc R 1 1 . .
C C32A 0.5351(4) 1.0824(3) 0.15328(18) 0.0395(10) Uani d . 1 1 . .
H H32A 0.6064 1.0754 0.1314 0.047 Uiso calc R 1 1 . .
H H32B 0.5082 1.0184 0.1572 0.047 Uiso calc R 1 1 . .
C C33A 0.5614(4) 1.1447(4) 0.2129(2) 0.0584(13) Uani d . 1 1 . .
H H33A 0.6216 1.1139 0.2303 0.070 Uiso calc R 1 1 . .
H H33B 0.5940 1.2065 0.2080 0.070 Uiso calc R 1 1 . .
C C34A 0.4690(4) 1.1634(3) 0.25254(17) 0.0431(7) Uani d . 1 1 . .
H H34A 0.4991 1.1978 0.2891 0.065 Uiso calc R 1 1 . .
H H34B 0.4323 1.1032 0.2566 0.065 Uiso calc R 1 1 . .
H H34C 0.4130 1.2018 0.2387 0.065 Uiso calc R 1 1 . .
C C35A 0.2366(4) 0.9655(3) 0.01562(17) 0.0431(7) Uani d . 1 1 . .
H H35A 0.2506 0.8979 0.0143 0.052 Uiso calc R 1 1 . .
H H35D 0.1800 0.9857 0.0455 0.052 Uiso calc R 1 1 . .
C C36A 0.1832(3) 0.9725(2) -0.04028(14) 0.0225(7) Uani d . 1 1 . .
H H36A 0.2402 0.9562 -0.0704 0.027 Uiso calc R 1 1 . .
H H36B 0.1621 1.0388 -0.0384 0.027 Uiso calc R 1 1 . .
C C37A 0.0770(3) 0.9070(2) -0.05560(15) 0.0250(8) Uani d . 1 1 . .
H H37A 0.0983 0.8405 -0.0582 0.030 Uiso calc R 1 1 . .
H H37B 0.0204 0.9225 -0.0252 0.030 Uiso calc R 1 1 . .
C C38A 0.0227(3) 0.9156(3) -0.11100(16) 0.0361(9) Uani d . 1 1 . .
H H38A -0.0484 0.8770 -0.1172 0.054 Uiso calc R 1 1 . .
H H38B 0.0752 0.8934 -0.1419 0.054 Uiso calc R 1 1 . .
H H38C 0.0064 0.9821 -0.1096 0.054 Uiso calc R 1 1 . .
Sn Sn1B 0.959478(19) 0.692225(15) 0.448378(9) 0.01771(6) Uani d . 1 1 . .
Sn Sn2B 0.898606(18) 0.441889(14) 0.456896(9) 0.01604(6) Uani d . 1 1 . .
O O1B 0.8255(2) 0.73707(17) 0.37546(11) 0.0339(6) Uani d . 1 1 A .
O O2B 0.8252(2) 0.59941(17) 0.40134(11) 0.0306(6) Uani d . 1 1 A .
O O3B 1.1160(5) 0.7740(3) 0.4914(3) 0.0286(13) Uani d P 0.780(15) 1 A 1
O O3Y 1.0790(18) 0.7887(12) 0.5106(8) 0.0286(13) Uani d P 0.220(15) 1 A 2
O O4B 0.98666(18) 0.57986(14) 0.48493(9) 0.0177(5) Uani d . 1 1 . .
O O5B 1.1587(2) 0.70917(17) 0.56343(11) 0.0341(6) Uani d . 1 1 . .
N N1B 0.4967(3) 0.4932(2) 0.18318(12) 0.0284(7) Uani d . 1 1 A .
N N2B 1.4711(3) 1.0901(2) 0.62086(14) 0.0319(7) Uani d . 1 1 A .
C C1B 0.7917(3) 0.6525(2) 0.36766(15) 0.0265(8) Uani d . 1 1 . .
C C2B 0.7168(3) 0.6084(2) 0.31938(14) 0.0236(8) Uani d . 1 1 A .
C C3B 0.6831(3) 0.6624(2) 0.28178(15) 0.0252(8) Uani d . 1 1 . .
H H3BA 0.7087 0.7270 0.2875 0.030 Uiso calc R 1 1 A .
C C4B 0.6136(3) 0.6243(2) 0.23650(15) 0.0264(8) Uani d . 1 1 A .
H H4BA 0.5938 0.6629 0.2111 0.032 Uiso calc R 1 1 . .
C C5B 0.5709(3) 0.5296(2) 0.22669(14) 0.0236(7) Uani d . 1 1 . .
C C6B 0.6086(3) 0.4747(2) 0.26424(14) 0.0241(8) Uani d . 1 1 A .
H H6BA 0.5840 0.4099 0.2586 0.029 Uiso calc R 1 1 . .
C C7B 0.6801(3) 0.5132(2) 0.30873(14) 0.0235(7) Uani d . 1 1 . .
H H7BA 0.7052 0.4741 0.3328 0.028 Uiso calc R 1 1 A .
C C8B 0.4540(4) 0.5513(3) 0.14565(16) 0.0345(9) Uani d . 1 1 . .
H H8BA 0.4498 0.6178 0.1667 0.041 Uiso calc R 1 1 A .
H H8BB 0.3760 0.5282 0.1328 0.041 Uiso calc R 1 1 . .
C C9B 0.5295(4) 0.5482(3) 0.09489(17) 0.0440(11) Uani d . 1 1 A .
H H9BA 0.4979 0.5874 0.0708 0.066 Uiso calc R 1 1 . .
H H9BB 0.5332 0.4826 0.0737 0.066 Uiso calc R 1 1 . .
H H9BC 0.6064 0.5727 0.1074 0.066 Uiso calc R 1 1 . .
C C10B 0.4482(3) 0.3966(2) 0.17364(15) 0.0288(8) Uani d . 1 1 . .
H H10C 0.5061 0.3545 0.1834 0.035 Uiso calc R 1 1 A .
H H10D 0.4292 0.3746 0.1332 0.035 Uiso calc R 1 1 . .
C C11B 0.3412(3) 0.3883(3) 0.20814(17) 0.0398(10) Uani d . 1 1 A .
H H11D 0.3091 0.3232 0.1981 0.060 Uiso calc R 1 1 . .
H H11E 0.2849 0.4321 0.2001 0.060 Uiso calc R 1 1 . .
H H11F 0.3610 0.4041 0.2483 0.060 Uiso calc R 1 1 . .
C C12B 1.1666(3) 0.7756(2) 0.53745(14) 0.0206(7) Uani d . 1 1 . .
C C13B 1.2455(3) 0.8578(2) 0.55953(14) 0.0196(7) Uani d . 1 1 A .
C C14B 1.3227(3) 0.8564(2) 0.60248(15) 0.0266(8) Uani d . 1 1 . .
H H14B 1.3240 0.8018 0.6184 0.032 Uiso calc R 1 1 A .
C C15B 1.3975(3) 0.9315(2) 0.62283(16) 0.0292(8) Uani d . 1 1 A .
H H15B 1.4495 0.9278 0.6522 0.035 Uiso calc R 1 1 . .
C C16B 1.3978(3) 1.0142(2) 0.60059(15) 0.0253(8) Uani d . 1 1 . .
C C17B 1.3190(3) 1.0151(2) 0.55708(15) 0.0249(8) Uani d . 1 1 A .
H H17B 1.3165 1.0696 0.5412 0.030 Uiso calc R 1 1 . .
C C18B 1.2457(3) 0.9388(2) 0.53698(14) 0.0223(7) Uani d . 1 1 . .
H H18B 1.1942 0.9413 0.5072 0.027 Uiso calc R 1 1 A .
C C19B 1.5547(3) 1.0878(3) 0.66552(19) 0.0418(11) Uani d . 1 1 . .
H H19C 1.6184 1.1337 0.6633 0.050 Uiso calc R 1 1 A .
H H19D 1.5862 1.0238 0.6591 0.050 Uiso calc R 1 1 . .
C C20B 1.5048(4) 1.1113(3) 0.72378(19) 0.0518(12) Uani d . 1 1 A .
H H20D 1.5633 1.1060 0.7516 0.078 Uiso calc R 1 1 . .
H H20E 1.4406 1.0670 0.7261 0.078 Uiso calc R 1 1 . .
H H20F 1.4780 1.1762 0.7314 0.078 Uiso calc R 1 1 . .
C C21B 1.4625(3) 1.1801(2) 0.60311(16) 0.0299(9) Uani d . 1 1 . .
H H21C 1.4887 1.2326 0.6343 0.036 Uiso calc R 1 1 A .
H H21D 1.3817 1.1897 0.5949 0.036 Uiso calc R 1 1 . .
C C22B 1.5328(4) 1.1834(3) 0.55145(19) 0.0526(13) Uani d . 1 1 A .
H H22D 1.5191 1.2422 0.5390 0.079 Uiso calc R 1 1 . .
H H22E 1.5110 1.1288 0.5213 0.079 Uiso calc R 1 1 . .
H H22F 1.6139 1.1811 0.5606 0.079 Uiso calc R 1 1 . .
C C23B 0.8759(5) 0.7919(4) 0.5115(3) 0.0177(13) Uani d PDU 0.665(7) 1 A 1
H H23B 0.9146 0.7937 0.5479 0.021 Uiso calc PR 0.665(7) 1 A 1
H H23F 0.8879 0.8554 0.5028 0.021 Uiso calc PR 0.665(7) 1 A 1
C C24B 0.7498(4) 0.7759(4) 0.5194(2) 0.0250(14) Uani d PDU 0.665(7) 1 A 1
H H24C 0.7361 0.7140 0.5300 0.030 Uiso calc PR 0.665(7) 1 A 1
H H24D 0.7093 0.7736 0.4834 0.030 Uiso calc PR 0.665(7) 1 A 1
C C25B 0.7010(5) 0.8551(4) 0.5653(3) 0.0243(14) Uani d PDU 0.665(7) 1 A 1
H H25C 0.7224 0.9175 0.5569 0.029 Uiso calc PR 0.665(7) 1 A 1
H H25D 0.6167 0.8482 0.5645 0.029 Uiso calc PR 0.665(7) 1 A 1
C C26B 0.7441(6) 0.8527(5) 0.6244(3) 0.0264(16) Uani d PDU 0.665(7) 1 A 1
H H26D 0.7067 0.9011 0.6522 0.040 Uiso calc PR 0.665(7) 1 A 1
H H26E 0.8268 0.8654 0.6266 0.040 Uiso calc PR 0.665(7) 1 A 1
H H26F 0.7265 0.7900 0.6323 0.040 Uiso calc PR 0.665(7) 1 A 1
C C23Y 0.8311(12) 0.7742(10) 0.4947(5) 0.031(3) Uani d PDU 0.335(7) 1 A 2
H H23C 0.8408 0.8402 0.4894 0.037 Uiso calc PR 0.335(7) 1 A 2
H H23D 0.7559 0.7490 0.4785 0.037 Uiso calc PR 0.335(7) 1 A 2
C C24Y 0.8296(9) 0.7767(7) 0.5572(4) 0.030(3) Uani d PDU 0.335(7) 1 A 2
H H24E 0.9059 0.7985 0.5733 0.036 Uiso calc PR 0.335(7) 1 A 2
H H24F 0.8145 0.7115 0.5628 0.036 Uiso calc PR 0.335(7) 1 A 2
C C25Y 0.7397(11) 0.8419(9) 0.5891(7) 0.034(3) Uani d PDU 0.335(7) 1 A 2
H H25E 0.7575 0.9078 0.5853 0.041 Uiso calc PR 0.335(7) 1 A 2
H H25F 0.6640 0.8223 0.5716 0.041 Uiso calc PR 0.335(7) 1 A 2
C C26Y 0.7343(17) 0.8397(14) 0.6516(7) 0.056(5) Uani d PDU 0.335(7) 1 A 2
H H26G 0.6729 0.8794 0.6693 0.084 Uiso calc PR 0.335(7) 1 A 2
H H26H 0.8071 0.8639 0.6699 0.084 Uiso calc PR 0.335(7) 1 A 2
H H26I 0.7194 0.7743 0.6557 0.084 Uiso calc PR 0.335(7) 1 A 2
C C27B 1.0703(3) 0.6812(3) 0.37794(16) 0.0311(9) Uani d . 1 1 A .
H H27C 1.0290 0.6462 0.3438 0.037 Uiso calc R 1 1 . .
H H27D 1.0899 0.7458 0.3723 0.037 Uiso calc R 1 1 . .
C C28B 1.1788(3) 0.6321(3) 0.38403(17) 0.0344(9) Uani d . 1 1 . .
H H28C 1.1596 0.5655 0.3860 0.041 Uiso calc R 1 1 A .
H H28D 1.2167 0.6634 0.4200 0.041 Uiso calc R 1 1 . .
C C29B 1.2633(4) 0.6325(3) 0.33551(19) 0.0449(11) Uani d . 1 1 A .
H H29C 1.2271 0.5996 0.2994 0.054 Uiso calc R 1 1 . .
H H29D 1.2828 0.6987 0.3330 0.054 Uiso calc R 1 1 . .
C C30B 1.3711(4) 0.5831(3) 0.3452(2) 0.0544(13) Uani d . 1 1 . .
H H30D 1.4249 0.5860 0.3148 0.082 Uiso calc R 1 1 A .
H H30E 1.3521 0.5167 0.3458 0.082 Uiso calc R 1 1 . .
H H30F 1.4059 0.6148 0.3813 0.082 Uiso calc R 1 1 . .
C C31B 0.7441(3) 0.4866(2) 0.49825(15) 0.0246(8) Uani d . 1 1 A .
H H31B 0.7584 0.4986 0.5393 0.030 Uiso calc R 1 1 . .
H H31D 0.7257 0.5480 0.4892 0.030 Uiso calc R 1 1 . .
C C32B 0.6392(3) 0.4202(3) 0.48489(15) 0.0289(8) Uani d . 1 1 . .
H H32C 0.5777 0.4443 0.5113 0.035 Uiso calc R 1 1 A .
H H32D 0.6580 0.3567 0.4906 0.035 Uiso calc R 1 1 . .
C C33B 0.5964(3) 0.4111(3) 0.42473(16) 0.0316(9) Uani d . 1 1 A .
H H33C 0.6553 0.3811 0.3985 0.038 Uiso calc R 1 1 . .
H H33D 0.5857 0.4754 0.4179 0.038 Uiso calc R 1 1 . .
C C34B 0.4843(3) 0.3528(3) 0.41177(19) 0.0442(11) Uani d . 1 1 . .
H H34D 0.4601 0.3518 0.3730 0.066 Uiso calc R 1 1 A .
H H34E 0.4256 0.3816 0.4379 0.066 Uiso calc R 1 1 . .
H H34F 0.4953 0.2878 0.4161 0.066 Uiso calc R 1 1 . .
C C35B 0.9637(3) 0.4163(3) 0.37337(15) 0.0300(8) Uani d . 1 1 A .
H H35B 0.9010 0.3880 0.3471 0.036 Uiso calc PR 0.780(5) 1 B 1
H H35C 0.9863 0.4782 0.3646 0.036 Uiso calc PR 0.780(5) 1 B 1
H H35E 1.0443 0.4082 0.3754 0.036 Uiso d PR 0.220(5) 1 B 2
H H35F 0.9532 0.4720 0.3587 0.036 Uiso d PR 0.220(5) 1 B 2
C C36B 1.0620(4) 0.3539(4) 0.3617(2) 0.0334(11) Uani d PD 0.780(5) 1 A 1
H H36C 1.0369 0.2890 0.3648 0.040 Uiso calc PR 0.780(5) 1 B 1
H H36D 1.1213 0.3768 0.3910 0.040 Uiso calc PR 0.780(5) 1 B 1
C C37B 1.1153(5) 0.3492(4) 0.3035(2) 0.0378(12) Uani d PD 0.780(5) 1 A 1
H H37C 1.1477 0.4128 0.3020 0.045 Uiso calc PR 0.780(5) 1 B 1
H H37D 1.1790 0.3052 0.2991 0.045 Uiso calc PR 0.780(5) 1 B 1
C C38B 1.0336(10) 0.3171(18) 0.2549(6) 0.047(2) Uani d PD 0.780(5) 1 A 1
H H38D 1.0752 0.3104 0.2194 0.070 Uiso calc PR 0.780(5) 1 B 1
H H38E 0.9751 0.3642 0.2563 0.070 Uiso calc PR 0.780(5) 1 B 1
H H38F 0.9972 0.2559 0.2573 0.070 Uiso calc PR 0.780(5) 1 B 1
C C36Y 0.9101(15) 0.3307(12) 0.3332(6) 0.0334(11) Uani d PD 0.220(5) 1 A 2
H H36E 0.8263 0.3306 0.3377 0.040 Uiso calc PR 0.220(5) 1 B 2
H H36F 0.9377 0.2721 0.3428 0.040 Uiso calc PR 0.220(5) 1 B 2
C C37Y 0.9395(16) 0.3313(14) 0.2715(7) 0.0378(12) Uani d PD 0.220(5) 1 A 2
H H37E 0.8921 0.2807 0.2470 0.045 Uiso calc PR 0.220(5) 1 B 2
H H37F 0.9166 0.3926 0.2638 0.045 Uiso calc PR 0.220(5) 1 B 2
C C38Y 1.060(4) 0.318(7) 0.255(2) 0.047(2) Uani d PD 0.220(5) 1 A 2
H H38G 1.0648 0.3064 0.2137 0.070 Uiso calc PR 0.220(5) 1 B 2
H H38H 1.0882 0.2635 0.2679 0.070 Uiso calc PR 0.220(5) 1 B 2
H H38I 1.1055 0.3751 0.2716 0.070 Uiso calc PR 0.220(5) 1 B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4A Sn1A C27A . . 109.30(11)
O4A Sn1A C23A . . 105.41(12)
C27A Sn1A C23A . . 144.73(14)
O4A Sn1A O2A . . 82.88(8)
C27A Sn1A O2A . . 95.25(11)
C23A Sn1A O2A . . 95.04(12)
O4A Sn1A O3A . . 89.76(8)
C27A Sn1A O3A . . 82.95(11)
C23A Sn1A O3A . . 91.20(13)
O2A Sn1A O3A . . 171.40(8)
O4A Sn2A C35A 2_675 . 116.90(13)
O4A Sn2A C31A 2_675 . 112.62(12)
C35A Sn2A C31A . . 129.62(15)
O4A Sn2A O4A 2_675 . 75.58(9)
C35A Sn2A O4A . . 97.68(13)
C31A Sn2A O4A . . 102.88(12)
O4A Sn2A O5A 2_675 2_675 92.91(8)
C35A Sn2A O5A . 2_675 84.08(13)
C31A Sn2A O5A . 2_675 84.82(12)
O4A Sn2A O5A . 2_675 167.91(8)
C1A O2A Sn1A . . 102.72(19)
C12A O3A Sn1A . . 135.4(2)
Sn2A O4A Sn1A 2_675 . 132.46(11)
Sn2A O4A Sn2A 2_675 . 104.42(9)
Sn1A O4A Sn2A . . 121.83(10)
C12A O5A Sn2A . 2_675 129.6(2)
C5A N1A C10A . . 121.9(3)
C5A N1A C8A . . 122.5(3)
C10A N1A C8A . . 115.5(3)
C16A N2A C19A . . 122.0(3)
C16A N2A C21A . . 121.8(3)
C19A N2A C21A . . 116.1(3)
O1A C1A O2A . . 120.5(3)
O1A C1A C2A . . 121.5(3)
O2A C1A C2A . . 118.0(3)
C7A C2A C3A . . 117.2(3)
C7A C2A C1A . . 122.6(3)
C3A C2A C1A . . 120.2(3)
C4A C3A C2A . . 121.6(3)
C4A C3A H3AA . . 119.2
C2A C3A H3AA . . 119.2
C3A C4A C5A . . 121.4(3)
C3A C4A H4AA . . 119.3
C5A C4A H4AA . . 119.3
N1A C5A C4A . . 121.8(3)
N1A C5A C6A . . 121.3(3)
C4A C5A C6A . . 116.9(3)
C7A C6A C5A . . 120.8(3)
C7A C6A H6AA . . 119.6
C5A C6A H6AA . . 119.6
C6A C7A C2A . . 122.1(3)
C6A C7A H7AA . . 119.0
C2A C7A H7AA . . 119.0
N1A C8A C9A . . 112.6(3)
N1A C8A H8AA . . 109.1
C9A C8A H8AA . . 109.1
N1A C8A H8AB . . 109.1
C9A C8A H8AB . . 109.1
H8AA C8A H8AB . . 107.8
C8A C9A H9AA . . 109.5
C8A C9A H9AB . . 109.5
H9AA C9A H9AB . . 109.5
C8A C9A H9AC . . 109.5
H9AA C9A H9AC . . 109.5
H9AB C9A H9AC . . 109.5
N1A C10A C11A . . 113.1(3)
N1A C10A H10A . . 109.0
C11A C10A H10A . . 109.0
N1A C10A H10B . . 109.0
C11A C10A H10B . . 109.0
H10A C10A H10B . . 107.8
C10A C11A H11A . . 109.5
C10A C11A H11B . . 109.5
H11A C11A H11B . . 109.5
C10A C11A H11C . . 109.5
H11A C11A H11C . . 109.5
H11B C11A H11C . . 109.5
O3A C12A O5A . . 123.4(3)
O3A C12A C13A . . 117.3(3)
O5A C12A C13A . . 119.4(3)
C14A C13A C18A . . 117.6(3)
C14A C13A C12A . . 122.0(3)
C18A C13A C12A . . 120.4(3)
C15A C14A C13A . . 121.4(3)
C15A C14A H14A . . 119.3
C13A C14A H14A . . 119.3
C14A C15A C16A . . 121.4(3)
C14A C15A H15A . . 119.3
C16A C15A H15A . . 119.3
N2A C16A C17A . . 121.3(3)
N2A C16A C15A . . 121.9(3)
C17A C16A C15A . . 116.8(3)
C18A C17A C16A . . 121.3(3)
C18A C17A H17A . . 119.3
C16A C17A H17A . . 119.3
C17A C18A C13A . . 121.3(3)
C17A C18A H18A . . 119.3
C13A C18A H18A . . 119.3
N2A C19A C20A . . 113.4(3)
N2A C19A H19A . . 108.9
C20A C19A H19A . . 108.9
N2A C19A H19B . . 108.9
C20A C19A H19B . . 108.9
H19A C19A H19B . . 107.7
C19A C20A H20A . . 109.5
C19A C20A H20B . . 109.5
H20A C20A H20B . . 109.5
C19A C20A H20C . . 109.5
H20A C20A H20C . . 109.5
H20B C20A H20C . . 109.5
N2A C21A C22A . . 113.0(3)
N2A C21A H21A . . 109.0
C22A C21A H21A . . 109.0
N2A C21A H21B . . 109.0
C22A C21A H21B . . 109.0
H21A C21A H21B . . 107.8
C21A C22A H22A . . 109.5
C21A C22A H22B . . 109.5
H22A C22A H22B . . 109.5
C21A C22A H22C . . 109.5
H22A C22A H22C . . 109.5
H22B C22A H22C . . 109.5
C24A C23A Sn1A . . 119.3(3)
C24A C23A H23A . . 107.5
Sn1A C23A H23A . . 107.5
C24A C23A H23E . . 107.5
Sn1A C23A H23E . . 107.5
H23A C23A H23E . . 107.0
C23A C24A C25A . . 115.7(4)
C23A C24A H24A . . 108.3
C25A C24A H24A . . 108.3
C23A C24A H24B . . 108.3
C25A C24A H24B . . 108.3
H24A C24A H24B . . 107.4
C26A C25A C24A . . 113.2(4)
C26A C25A H25A . . 108.9
C24A C25A H25A . . 108.9
C26A C25A H25B . . 108.9
C24A C25A H25B . . 108.9
H25A C25A H25B . . 107.8
C25A C26A H26A . . 109.5
C25A C26A H26B . . 109.5
H26A C26A H26B . . 109.5
C25A C26A H26C . . 109.5
H26A C26A H26C . . 109.5
H26B C26A H26C . . 109.5
C28A C27A Sn1A . . 115.5(2)
C28A C27A H27A . . 108.4
Sn1A C27A H27A . . 108.4
C28A C27A H27B . . 108.4
Sn1A C27A H27B . . 108.4
H27A C27A H27B . . 107.5
C27A C28A C29A . . 113.9(3)
C27A C28A H28A . . 108.8
C29A C28A H28A . . 108.8
C27A C28A H28B . . 108.8
C29A C28A H28B . . 108.8
H28A C28A H28B . . 107.7
C30A C29A C28A . . 112.9(3)
C30A C29A H29A . . 109.0
C28A C29A H29A . . 109.0
C30A C29A H29B . . 109.0
C28A C29A H29B . . 109.0
H29A C29A H29B . . 107.8
C29A C30A H30A . . 109.5
C29A C30A H30B . . 109.5
H30A C30A H30B . . 109.5
C29A C30A H30C . . 109.5
H30A C30A H30C . . 109.5
H30B C30A H30C . . 109.5
C32A C31A Sn2A . . 119.9(3)
C32A C31A H31A . . 107.3
Sn2A C31A H31A . . 107.3
C32A C31A H31C . . 107.3
Sn2A C31A H31C . . 107.3
H31A C31A H31C . . 106.9
C31A C32A C33A . . 113.5(3)
C31A C32A H32A . . 108.9
C33A C32A H32A . . 108.9
C31A C32A H32B . . 108.9
C33A C32A H32B . . 108.9
H32A C32A H32B . . 107.7
C34A C33A C32A . . 118.4(4)
C34A C33A H33A . . 107.7
C32A C33A H33A . . 107.7
C34A C33A H33B . . 107.7
C32A C33A H33B . . 107.7
H33A C33A H33B . . 107.1
C33A C34A H34A . . 109.5
C33A C34A H34B . . 109.5
H34A C34A H34B . . 109.5
C33A C34A H34C . . 109.5
H34A C34A H34C . . 109.5
H34B C34A H34C . . 109.5
C36A C35A Sn2A . . 117.3(3)
C36A C35A H35A . . 108.0
Sn2A C35A H35A . . 108.0
C36A C35A H35D . . 108.0
Sn2A C35A H35D . . 108.0
H35A C35A H35D . . 107.2
C35A C36A C37A . . 112.8(3)
C35A C36A H36A . . 109.0
C37A C36A H36A . . 109.0
C35A C36A H36B . . 109.0
C37A C36A H36B . . 109.0
H36A C36A H36B . . 107.8
C38A C37A C36A . . 112.6(3)
C38A C37A H37A . . 109.1
C36A C37A H37A . . 109.1
C38A C37A H37B . . 109.1
C36A C37A H37B . . 109.1
H37A C37A H37B . . 107.8
C37A C38A H38A . . 109.5
C37A C38A H38B . . 109.5
H38A C38A H38B . . 109.5
C37A C38A H38C . . 109.5
H38A C38A H38C . . 109.5
H38B C38A H38C . . 109.5
O4B Sn1B C23Y . . 108.0(4)
O4B Sn1B C23B . . 104.63(17)
C23Y Sn1B C23B . . 18.2(3)
O4B Sn1B C27B . . 107.81(12)
C23Y Sn1B C27B . . 144.2(4)
C23B Sn1B C27B . . 142.93(18)
O4B Sn1B O2B . . 84.40(8)
C23Y Sn1B O2B . . 88.7(4)
C23B Sn1B O2B . . 106.29(19)
C27B Sn1B O2B . . 94.36(13)
O4B Sn1B O3Y . . 91.7(4)
C23Y Sn1B O3Y . . 83.6(7)
C23B Sn1B O3Y . . 65.6(6)
C27B Sn1B O3Y . . 95.8(6)
O2B Sn1B O3Y . . 169.8(6)
O4B Sn1B O3B . . 92.07(11)
C23Y Sn1B O3B . . 99.0(4)
C23B Sn1B O3B . . 81.3(3)
C27B Sn1B O3B . . 80.1(2)
O2B Sn1B O3B . . 172.2(2)
O3Y Sn1B O3B . . 16.4(5)
O4B Sn2B C31B 2_766 . 108.92(11)
O4B Sn2B C35B 2_766 . 113.40(12)
C31B Sn2B C35B . . 137.68(14)
O4B Sn2B O4B 2_766 . 75.92(9)
C31B Sn2B O4B . . 93.87(11)
C35B Sn2B O4B . . 95.57(11)
O4B Sn2B O5B 2_766 2_766 92.38(9)
C31B Sn2B O5B . 2_766 93.42(12)
C35B Sn2B O5B . 2_766 85.62(12)
O4B Sn2B O5B . 2_766 167.73(9)
C1B O2B Sn1B . . 100.21(19)
C12B O3B Sn1B . . 133.3(4)
C12B O3Y Sn1B . . 134.0(12)
Sn2B O4B Sn1B 2_766 . 132.96(10)
Sn2B O4B Sn2B 2_766 . 104.08(9)
Sn1B O4B Sn2B . . 122.58(10)
C12B O5B Sn2B . 2_766 136.2(2)
C5B N1B C10B . . 122.5(3)
C5B N1B C8B . . 122.0(3)
C10B N1B C8B . . 115.3(3)
C16B N2B C21B . . 121.7(3)
C16B N2B C19B . . 121.4(3)
C21B N2B C19B . . 116.7(3)
O1B C1B O2B . . 120.1(3)
O1B C1B C2B . . 121.6(3)
O2B C1B C2B . . 118.3(3)
C3B C2B C7B . . 117.7(3)
C3B C2B C1B . . 119.4(3)
C7B C2B C1B . . 122.8(3)
C4B C3B C2B . . 121.3(3)
C4B C3B H3BA . . 119.3
C2B C3B H3BA . . 119.3
C3B C4B C5B . . 121.8(3)
C3B C4B H4BA . . 119.1
C5B C4B H4BA . . 119.1
N1B C5B C4B . . 121.7(3)
N1B C5B C6B . . 122.0(3)
C4B C5B C6B . . 116.2(3)
C7B C6B C5B . . 121.3(3)
C7B C6B H6BA . . 119.4
C5B C6B H6BA . . 119.4
C6B C7B C2B . . 121.6(3)
C6B C7B H7BA . . 119.2
C2B C7B H7BA . . 119.2
N1B C8B C9B . . 112.0(3)
N1B C8B H8BA . . 109.2
C9B C8B H8BA . . 109.2
N1B C8B H8BB . . 109.2
C9B C8B H8BB . . 109.2
H8BA C8B H8BB . . 107.9
C8B C9B H9BA . . 109.5
C8B C9B H9BB . . 109.5
H9BA C9B H9BB . . 109.5
C8B C9B H9BC . . 109.5
H9BA C9B H9BC . . 109.5
H9BB C9B H9BC . . 109.5
N1B C10B C11B . . 112.9(3)
N1B C10B H10C . . 109.0
C11B C10B H10C . . 109.0
N1B C10B H10D . . 109.0
C11B C10B H10D . . 109.0
H10C C10B H10D . . 107.8
C10B C11B H11D . . 109.5
C10B C11B H11E . . 109.5
H11D C11B H11E . . 109.5
C10B C11B H11F . . 109.5
H11D C11B H11F . . 109.5
H11E C11B H11F . . 109.5
O5B C12B O3Y . . 116.0(8)
O5B C12B O3B . . 123.7(3)
O5B C12B C13B . . 118.8(3)
O3Y C12B C13B . . 118.5(8)
O3B C12B C13B . . 117.4(3)
C14B C13B C18B . . 117.7(3)
C14B C13B C12B . . 121.4(3)
C18B C13B C12B . . 120.9(3)
C15B C14B C13B . . 122.0(3)
C15B C14B H14B . . 119.0
C13B C14B H14B . . 119.0
C14B C15B C16B . . 120.7(3)
C14B C15B H15B . . 119.6
C16B C15B H15B . . 119.6
N2B C16B C17B . . 121.8(3)
N2B C16B C15B . . 121.4(3)
C17B C16B C15B . . 116.8(3)
C18B C17B C16B . . 121.5(3)
C18B C17B H17B . . 119.2
C16B C17B H17B . . 119.2
C17B C18B C13B . . 121.2(3)
C17B C18B H18B . . 119.4
C13B C18B H18B . . 119.4
N2B C19B C20B . . 113.1(3)
N2B C19B H19C . . 109.0
C20B C19B H19C . . 109.0
N2B C19B H19D . . 109.0
C20B C19B H19D . . 109.0
H19C C19B H19D . . 107.8
C19B C20B H20D . . 109.5
C19B C20B H20E . . 109.5
H20D C20B H20E . . 109.5
C19B C20B H20F . . 109.5
H20D C20B H20F . . 109.5
H20E C20B H20F . . 109.5
N2B C21B C22B . . 112.2(3)
N2B C21B H21C . . 109.2
C22B C21B H21C . . 109.2
N2B C21B H21D . . 109.2
C22B C21B H21D . . 109.2
H21C C21B H21D . . 107.9
C21B C22B H22D . . 109.5
C21B C22B H22E . . 109.5
H22D C22B H22E . . 109.5
C21B C22B H22F . . 109.5
H22D C22B H22F . . 109.5
H22E C22B H22F . . 109.5
C24B C23B Sn1B . . 117.9(4)
C24B C23B H23B . . 107.8
Sn1B C23B H23B . . 107.8
C24B C23B H23F . . 107.8
Sn1B C23B H23F . . 107.8
H23B C23B H23F . . 107.2
C23B C24B C25B . . 111.9(4)
C23B C24B H24C . . 109.2
C25B C24B H24C . . 109.2
C23B C24B H24D . . 109.2
C25B C24B H24D . . 109.2
H24C C24B H24D . . 107.9
C26B C25B C24B . . 112.6(5)
C26B C25B H25C . . 109.1
C24B C25B H25C . . 109.1
C26B C25B H25D . . 109.1
C24B C25B H25D . . 109.1
H25C C25B H25D . . 107.8
C24Y C23Y Sn1B . . 115.6(9)
C24Y C23Y H23C . . 108.4
Sn1B C23Y H23C . . 108.4
C24Y C23Y H23D . . 108.4
Sn1B C23Y H23D . . 108.4
H23C C23Y H23D . . 107.4
C23Y C24Y C25Y . . 113.4(10)
C23Y C24Y H24E . . 108.9
C25Y C24Y H24E . . 108.9
C23Y C24Y H24F . . 108.9
C25Y C24Y H24F . . 108.9
H24E C24Y H24F . . 107.7
C26Y C25Y C24Y . . 113.0(13)
C26Y C25Y H25E . . 109.0
C24Y C25Y H25E . . 109.0
C26Y C25Y H25F . . 109.0
C24Y C25Y H25F . . 109.0
H25E C25Y H25F . . 107.8
C25Y C26Y H26G . . 109.5
C25Y C26Y H26H . . 109.5
H26G C26Y H26H . . 109.5
C25Y C26Y H26I . . 109.5
H26G C26Y H26I . . 109.5
H26H C26Y H26I . . 109.5
C28B C27B Sn1B . . 114.0(3)
C28B C27B H27C . . 108.8
Sn1B C27B H27C . . 108.8
C28B C27B H27D . . 108.8
Sn1B C27B H27D . . 108.8
H27C C27B H27D . . 107.6
C27B C28B C29B . . 113.7(3)
C27B C28B H28C . . 108.8
C29B C28B H28C . . 108.8
C27B C28B H28D . . 108.8
C29B C28B H28D . . 108.8
H28C C28B H28D . . 107.7
C30B C29B C28B . . 110.5(4)
C30B C29B H29C . . 109.6
C28B C29B H29C . . 109.6
C30B C29B H29D . . 109.6
C28B C29B H29D . . 109.6
H29C C29B H29D . . 108.1
C29B C30B H30D . . 109.5
C29B C30B H30E . . 109.5
H30D C30B H30E . . 109.5
C29B C30B H30F . . 109.5
H30D C30B H30F . . 109.5
H30E C30B H30F . . 109.5
C32B C31B Sn2B . . 117.6(2)
C32B C31B H31B . . 107.9
Sn2B C31B H31B . . 107.9
C32B C31B H31D . . 107.9
Sn2B C31B H31D . . 107.9
H31B C31B H31D . . 107.2
C31B C32B C33B . . 112.4(3)
C31B C32B H32C . . 109.1
C33B C32B H32C . . 109.1
C31B C32B H32D . . 109.1
C33B C32B H32D . . 109.1
H32C C32B H32D . . 107.9
C32B C33B C34B . . 113.6(3)
C32B C33B H33C . . 108.8
C34B C33B H33C . . 108.8
C32B C33B H33D . . 108.8
C34B C33B H33D . . 108.8
H33C C33B H33D . . 107.7
C33B C34B H34D . . 109.5
C33B C34B H34E . . 109.5
H34D C34B H34E . . 109.5
C33B C34B H34F . . 109.5
H34D C34B H34F . . 109.5
H34E C34B H34F . . 109.5
C36B C35B C36Y . . 78.9(7)
C36B C35B Sn2B . . 116.8(3)
C36Y C35B Sn2B . . 115.1(6)
C36B C35B H35B . . 108.1
Sn2B C35B H35B . . 108.1
C36B C35B H35C . . 108.1
C36Y C35B H35C . . 126.8
Sn2B C35B H35C . . 108.1
H35B C35B H35C . . 107.3
C36Y C35B H35E . . 108.8
Sn2B C35B H35E . . 108.2
H35B C35B H35E . . 135.7
H35C C35B H35E . . 84.5
C36B C35B H35F . . 125.5
C36Y C35B H35F . . 109.3
Sn2B C35B H35F . . 107.9
H35B C35B H35F . . 84.6
H35E C35B H35F . . 107.3
C35B C36B C37B . . 114.2(4)
C37B C36B H35E . . 110.1
C35B C36B H36C . . 108.7
C37B C36B H36C . . 108.7
H35E C36B H36C . . 137.1
C35B C36B H36D . . 108.7
C37B C36B H36D . . 108.7
H35E C36B H36D . . 76.4
H36C C36B H36D . . 107.6
C38B C37B C36B . . 114.4(5)
C38B C37B H37C . . 108.7
C36B C37B H37C . . 108.7
C38B C37B H37D . . 108.7
C36B C37B H37D . . 108.7
H37C C37B H37D . . 107.6
C35B C36Y C37Y . . 111.5(13)
C35B C36Y H36E . . 109.3
C37Y C36Y H36E . . 109.3
C35B C36Y H36F . . 109.3
C37Y C36Y H36F . . 109.3
H36E C36Y H36F . . 108.0
C38Y C37Y C36Y . . 117(2)
C38Y C37Y H37E . . 108.0
C36Y C37Y H37E . . 108.0
C38Y C37Y H37F . . 108.0
C36Y C37Y H37F . . 108.0
H37E C37Y H37F . . 107.2
C37Y C38Y H38G . . 109.5
C37Y C38Y H38H . . 109.5
H38G C38Y H38H . . 109.5
C37Y C38Y H38I . . 109.5
H38G C38Y H38I . . 109.5
H38H C38Y H38I . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sn1A O4A . 2.050(2)
Sn1A C27A . 2.128(3)
Sn1A C23A . 2.150(4)
Sn1A O2A . 2.183(2)
Sn1A O3A . 2.232(2)
Sn2A O4A 2_675 2.045(2)
Sn2A C35A . 2.132(4)
Sn2A C31A . 2.135(3)
Sn2A O4A . 2.176(2)
Sn2A O5A 2_675 2.255(2)
O1A C1A . 1.248(4)
O2A C1A . 1.304(4)
O3A C12A . 1.266(4)
O4A Sn2A 2_675 2.045(2)
O5A C12A . 1.274(4)
O5A Sn2A 2_675 2.255(2)
N1A C5A . 1.370(4)
N1A C10A . 1.464(4)
N1A C8A . 1.464(4)
N2A C16A . 1.373(4)
N2A C19A . 1.455(4)
N2A C21A . 1.460(4)
C1A C2A . 1.478(5)
C2A C7A . 1.393(5)
C2A C3A . 1.405(4)
C3A C4A . 1.369(5)
C3A H3AA . 0.9500
C4A C5A . 1.412(5)
C4A H4AA . 0.9500
C5A C6A . 1.415(5)
C6A C7A . 1.377(5)
C6A H6AA . 0.9500
C7A H7AA . 0.9500
C8A C9A . 1.518(5)
C8A H8AA . 0.9900
C8A H8AB . 0.9900
C9A H9AA . 0.9800
C9A H9AB . 0.9800
C9A H9AC . 0.9800
C10A C11A . 1.517(5)
C10A H10A . 0.9900
C10A H10B . 0.9900
C11A H11A . 0.9800
C11A H11B . 0.9800
C11A H11C . 0.9800
C12A C13A . 1.479(4)
C13A C14A . 1.395(4)
C13A C18A . 1.400(4)
C14A C15A . 1.376(5)
C14A H14A . 0.9500
C15A C16A . 1.412(5)
C15A H15A . 0.9500
C16A C17A . 1.408(5)
C17A C18A . 1.378(5)
C17A H17A . 0.9500
C18A H18A . 0.9500
C19A C20A . 1.514(6)
C19A H19A . 0.9900
C19A H19B . 0.9900
C20A H20A . 0.9800
C20A H20B . 0.9800
C20A H20C . 0.9800
C21A C22A . 1.521(5)
C21A H21A . 0.9900
C21A H21B . 0.9900
C22A H22A . 0.9800
C22A H22B . 0.9800
C22A H22C . 0.9800
C23A C24A . 1.488(5)
C23A H23A . 0.9900
C23A H23E . 0.9900
C24A C25A . 1.556(6)
C24A H24A . 0.9900
C24A H24B . 0.9900
C25A C26A . 1.475(6)
C25A H25A . 0.9900
C25A H25B . 0.9900
C26A H26A . 0.9800
C26A H26B . 0.9800
C26A H26C . 0.9800
C27A C28A . 1.526(5)
C27A H27A . 0.9900
C27A H27B . 0.9900
C28A C29A . 1.527(4)
C28A H28A . 0.9900
C28A H28B . 0.9900
C29A C30A . 1.513(5)
C29A H29A . 0.9900
C29A H29B . 0.9900
C30A H30A . 0.9800
C30A H30B . 0.9800
C30A H30C . 0.9800
C31A C32A . 1.495(5)
C31A H31A . 0.9900
C31A H31C . 0.9900
C32A C33A . 1.558(6)
C32A H32A . 0.9900
C32A H32B . 0.9900
C33A C34A . 1.447(6)
C33A H33A . 0.9900
C33A H33B . 0.9900
C34A H34A . 0.9800
C34A H34B . 0.9800
C34A H34C . 0.9800
C35A C36A . 1.521(5)
C35A H35A . 0.9900
C35A H35D . 0.9900
C36A C37A . 1.531(4)
C36A H36A . 0.9900
C36A H36B . 0.9900
C37A C38A . 1.521(5)
C37A H37A . 0.9900
C37A H37B . 0.9900
C38A H38A . 0.9800
C38A H38B . 0.9800
C38A H38C . 0.9800
Sn1B O4B . 2.045(2)
Sn1B C23Y . 2.124(13)
Sn1B C23B . 2.135(5)
Sn1B C27B . 2.135(4)
Sn1B O2B . 2.183(2)
Sn1B O3Y . 2.268(15)
Sn1B O3B . 2.273(4)
Sn2B O4B 2_766 2.033(2)
Sn2B C31B . 2.130(3)
Sn2B C35B . 2.134(4)
Sn2B O4B . 2.183(2)
Sn2B O5B 2_766 2.210(2)
O1B C1B . 1.245(4)
O2B C1B . 1.305(4)
O3B C12B . 1.263(5)
O3Y C12B . 1.259(18)
O4B Sn2B 2_766 2.033(2)
O5B C12B . 1.257(4)
O5B Sn2B 2_766 2.210(2)
N1B C5B . 1.370(4)
N1B C10B . 1.458(4)
N1B C8B . 1.465(4)
N2B C16B . 1.371(4)
N2B C21B . 1.462(5)
N2B C19B . 1.469(5)
C1B C2B . 1.480(5)
C2B C3B . 1.389(5)
C2B C7B . 1.394(5)
C3B C4B . 1.373(5)
C3B H3BA . 0.9500
C4B C5B . 1.410(5)
C4B H4BA . 0.9500
C5B C6B . 1.413(5)
C6B C7B . 1.375(5)
C6B H6BA . 0.9500
C7B H7BA . 0.9500
C8B C9B . 1.515(6)
C8B H8BA . 0.9900
C8B H8BB . 0.9900
C9B H9BA . 0.9800
C9B H9BB . 0.9800
C9B H9BC . 0.9800
C10B C11B . 1.527(5)
C10B H10C . 0.9900
C10B H10D . 0.9900
C11B H11D . 0.9800
C11B H11E . 0.9800
C11B H11F . 0.9800
C12B C13B . 1.483(4)
C13B C14B . 1.386(5)
C13B C18B . 1.395(5)
C14B C15B . 1.374(5)
C14B H14B . 0.9500
C15B C16B . 1.414(5)
C15B H15B . 0.9500
C16B C17B . 1.406(5)
C17B C18B . 1.375(4)
C17B H17B . 0.9500
C18B H18B . 0.9500
C19B C20B . 1.509(6)
C19B H19C . 0.9900
C19B H19D . 0.9900
C20B H20D . 0.9800
C20B H20E . 0.9800
C20B H20F . 0.9800
C21B C22B . 1.513(5)
C21B H21C . 0.9900
C21B H21D . 0.9900
C22B H22D . 0.9800
C22B H22E . 0.9800
C22B H22F . 0.9800
C23B C24B . 1.509(7)
C23B H23B . 0.9900
C23B H23F . 0.9900
C24B C25B . 1.545(7)
C24B H24C . 0.9900
C24B H24D . 0.9900
C25B C26B . 1.530(8)
C25B H25C . 0.9900
C25B H25D . 0.9900
C26B H26D . 0.9800
C26B H26E . 0.9800
C26B H26F . 0.9800
C23Y C24Y . 1.514(13)
C23Y H23C . 0.9900
C23Y H23D . 0.9900
C24Y C25Y . 1.539(13)
C24Y H24E . 0.9900
C24Y H24F . 0.9900
C25Y C26Y . 1.529(15)
C25Y H25E . 0.9900
C25Y H25F . 0.9900
C26Y H26G . 0.9800
C26Y H26H . 0.9800
C26Y H26I . 0.9800
C27B C28B . 1.504(5)
C27B H27C . 0.9900
C27B H27D . 0.9900
C28B C29B . 1.544(5)
C28B H28C . 0.9900
C28B H28D . 0.9900
C29B C30B . 1.518(6)
C29B H29C . 0.9900
C29B H29D . 0.9900
C30B H30D . 0.9800
C30B H30E . 0.9800
C30B H30F . 0.9800
C31B C32B . 1.522(5)
C31B H31B . 0.9900
C31B H31D . 0.9900
C32B C33B . 1.523(5)
C32B H32C . 0.9900
C32B H32D . 0.9900
C33B C34B . 1.531(5)
C33B H33C . 0.9900
C33B H33D . 0.9900
C34B H34D . 0.9800
C34B H34E . 0.9800
C34B H34F . 0.9800
C35B C36B . 1.481(6)
C35B C36Y . 1.516(17)
C35B H35B . 0.9900
C35B H35C . 0.9900
C35B H35E . 0.9600
C35B H35F . 0.9599
C36B C37B . 1.538(6)
C36B H35E . 0.8181
C36B H36C . 0.9900
C36B H36D . 0.9900
C37B C38B . 1.504(18)
C37B H37C . 0.9900
C37B H37D . 0.9900
C38B H38D . 0.9800
C38B H38E . 0.9800
C38B H38F . 0.9800
C36Y C37Y . 1.542(16)
C36Y H36E . 0.9900
C36Y H36F . 0.9900
C37Y C38Y . 1.48(3)
C37Y H37E . 0.9900
C37Y H37F . 0.9900
C38Y H38G . 0.9800
C38Y H38H . 0.9800
C38Y H38I . 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C28A H28A O3A 0.99 2.56 3.140(4) 117 yes
C28B H28D O3B 0.99 2.43 3.065(8) 121 yes
C32A H32B O2A 0.99 2.47 3.252(5) 136 yes
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_4
_geom_torsion
O4A Sn1A O2A C1A . . -179.54(19)
C27A Sn1A O2A C1A . . 71.6(2)
C23A Sn1A O2A C1A . . -74.6(2)
O4A Sn1A O3A C12A . . 40.3(3)
C27A Sn1A O3A C12A . . 149.8(3)
C23A Sn1A O3A C12A . . -65.1(3)
C27A Sn1A O4A Sn2A . 2_675 -86.67(17)
C23A Sn1A O4A Sn2A . 2_675 86.95(18)
O2A Sn1A O4A Sn2A . 2_675 -179.76(16)
O3A Sn1A O4A Sn2A . 2_675 -4.23(15)
C27A Sn1A O4A Sn2A . . 78.21(15)
C23A Sn1A O4A Sn2A . . -108.18(15)
O2A Sn1A O4A Sn2A . . -14.89(11)
O3A Sn1A O4A Sn2A . . 160.65(12)
O4A Sn2A O4A Sn2A 2_675 2_675 0.0
C35A Sn2A O4A Sn2A . 2_675 115.89(14)
C31A Sn2A O4A Sn2A . 2_675 -110.40(12)
O5A Sn2A O4A Sn2A 2_675 2_675 18.3(4)
O4A Sn2A O4A Sn1A 2_675 . -168.54(18)
C35A Sn2A O4A Sn1A . . -52.64(16)
C31A Sn2A O4A Sn1A . . 81.06(15)
O5A Sn2A O4A Sn1A 2_675 . -150.3(3)
Sn1A O2A C1A O1A . . 2.2(3)
Sn1A O2A C1A C2A . . -179.2(2)
O1A C1A C2A C7A . . -175.2(3)
O2A C1A C2A C7A . . 6.1(5)
O1A C1A C2A C3A . . 5.1(5)
O2A C1A C2A C3A . . -173.5(3)
C7A C2A C3A C4A . . -0.2(5)
C1A C2A C3A C4A . . 179.4(3)
C2A C3A C4A C5A . . 0.8(5)
C10A N1A C5A C4A . . 175.9(3)
C8A N1A C5A C4A . . -1.5(5)
C10A N1A C5A C6A . . -4.8(5)
C8A N1A C5A C6A . . 177.8(3)
C3A C4A C5A N1A . . 178.8(3)
C3A C4A C5A C6A . . -0.5(5)
N1A C5A C6A C7A . . -179.5(3)
C4A C5A C6A C7A . . -0.2(5)
C5A C6A C7A C2A . . 0.7(5)
C3A C2A C7A C6A . . -0.5(5)
C1A C2A C7A C6A . . 179.8(3)
C5A N1A C8A C9A . . 88.8(4)
C10A N1A C8A C9A . . -88.7(4)
C5A N1A C10A C11A . . 87.6(4)
C8A N1A C10A C11A . . -94.9(4)
Sn1A O3A C12A O5A . . -31.8(5)
Sn1A O3A C12A C13A . . 149.0(2)
Sn2A O5A C12A O3A 2_675 . -18.1(5)
Sn2A O5A C12A C13A 2_675 . 161.1(2)
O3A C12A C13A C14A . . 167.5(3)
O5A C12A C13A C14A . . -11.8(5)
O3A C12A C13A C18A . . -11.3(5)
O5A C12A C13A C18A . . 169.5(3)
C18A C13A C14A C15A . . 2.8(5)
C12A C13A C14A C15A . . -176.0(3)
C13A C14A C15A C16A . . -1.3(5)
C19A N2A C16A C17A . . -176.0(3)
C21A N2A C16A C17A . . 8.8(5)
C19A N2A C16A C15A . . 3.9(5)
C21A N2A C16A C15A . . -171.3(3)
C14A C15A C16A N2A . . 178.6(3)
C14A C15A C16A C17A . . -1.4(5)
N2A C16A C17A C18A . . -177.4(3)
C15A C16A C17A C18A . . 2.7(5)
C16A C17A C18A C13A . . -1.3(5)
C14A C13A C18A C17A . . -1.5(5)
C12A C13A C18A C17A . . 177.3(3)
C16A N2A C19A C20A . . -87.3(4)
C21A N2A C19A C20A . . 88.2(4)
C16A N2A C21A C22A . . -89.4(4)
C19A N2A C21A C22A . . 95.1(4)
O4A Sn1A C23A C24A . . -66.3(3)
C27A Sn1A C23A C24A . . 103.3(4)
O2A Sn1A C23A C24A . . -150.3(3)
O3A Sn1A C23A C24A . . 23.8(3)
Sn1A C23A C24A C25A . . 156.7(3)
C23A C24A C25A C26A . . 55.0(5)
O4A Sn1A C27A C28A . . 29.5(3)
C23A Sn1A C27A C28A . . -139.8(3)
O2A Sn1A C27A C28A . . 113.8(2)
O3A Sn1A C27A C28A . . -57.7(2)
Sn1A C27A C28A C29A . . -178.2(2)
C27A C28A C29A C30A . . 174.6(3)
O4A Sn2A C31A C32A 2_675 . -86.5(3)
C35A Sn2A C31A C32A . . 104.6(3)
O4A Sn2A C31A C32A . . -7.0(3)
O5A Sn2A C31A C32A 2_675 . -177.5(3)
Sn2A C31A C32A C33A . . -176.9(3)
C31A C32A C33A C34A . . 59.3(6)
O4A Sn2A C35A C36A 2_675 . -27.8(3)
C31A Sn2A C35A C36A . . 140.7(3)
O4A Sn2A C35A C36A . . -105.5(3)
O5A Sn2A C35A C36A 2_675 . 62.5(3)
Sn2A C35A C36A C37A . . 175.8(2)
C35A C36A C37A C38A . . 179.0(3)
O4B Sn1B O2B C1B . . -175.6(2)
C23Y Sn1B O2B C1B . . 76.2(4)
C23B Sn1B O2B C1B . . 80.8(3)
C27B Sn1B O2B C1B . . -68.1(2)
O3Y Sn1B O2B C1B . . 116(3)
O4B Sn1B O3B C12B . . -29.5(7)
C23Y Sn1B O3B C12B . . 79.0(7)
C23B Sn1B O3B C12B . . 74.9(7)
C27B Sn1B O3B C12B . . -137.3(7)
O3Y Sn1B O3B C12B . . 59.5(17)
O4B Sn1B O3Y C12B . . 30.4(19)
C23Y Sn1B O3Y C12B . . 138(2)
C23B Sn1B O3Y C12B . . 136(2)
C27B Sn1B O3Y C12B . . -77.7(19)
O2B Sn1B O3Y C12B . . 98(4)
O3B Sn1B O3Y C12B . . -61(2)
C23Y Sn1B O4B Sn2B . 2_766 -95.0(4)
C23B Sn1B O4B Sn2B . 2_766 -76.3(2)
C27B Sn1B O4B Sn2B . 2_766 85.47(18)
O2B Sn1B O4B Sn2B . 2_766 178.25(16)
O3Y Sn1B O4B Sn2B . 2_766 -11.2(6)
O3B Sn1B O4B Sn2B . 2_766 5.2(2)
C23Y Sn1B O4B Sn2B . . 93.3(4)
C23B Sn1B O4B Sn2B . . 111.9(2)
C27B Sn1B O4B Sn2B . . -86.28(16)
O2B Sn1B O4B Sn2B . . 6.51(12)
O3Y Sn1B O4B Sn2B . . 177.1(6)
O3B Sn1B O4B Sn2B . . -166.5(2)
O4B Sn2B O4B Sn2B 2_766 2_766 -0.0030(10)
C31B Sn2B O4B Sn2B . 2_766 108.54(12)
C35B Sn2B O4B Sn2B . 2_766 -112.77(13)
O5B Sn2B O4B Sn2B 2_766 2_766 -17.8(5)
O4B Sn2B O4B Sn1B 2_766 . 173.78(19)
C31B Sn2B O4B Sn1B . . -77.68(15)
C35B Sn2B O4B Sn1B . . 61.01(15)
O5B Sn2B O4B Sn1B 2_766 . 156.0(4)
Sn1B O2B C1B O1B . . -10.7(4)
Sn1B O2B C1B C2B . . 167.1(3)
O1B C1B C2B C3B . . 0.0(5)
O2B C1B C2B C3B . . -177.8(3)
O1B C1B C2B C7B . . 178.3(3)
O2B C1B C2B C7B . . 0.5(5)
C7B C2B C3B C4B . . 1.7(5)
C1B C2B C3B C4B . . -179.9(3)
C2B C3B C4B C5B . . 1.5(6)
C10B N1B C5B C4B . . -177.6(3)
C8B N1B C5B C4B . . -2.4(5)
C10B N1B C5B C6B . . 2.2(5)
C8B N1B C5B C6B . . 177.5(3)
C3B C4B C5B N1B . . 176.5(3)
C3B C4B C5B C6B . . -3.4(5)
N1B C5B C6B C7B . . -177.9(3)
C4B C5B C6B C7B . . 2.0(5)
C5B C6B C7B C2B . . 1.2(5)
C3B C2B C7B C6B . . -3.1(5)
C1B C2B C7B C6B . . 178.6(3)
C5B N1B C8B C9B . . 90.5(4)
C10B N1B C8B C9B . . -94.0(4)
C5B N1B C10B C11B . . 85.4(4)
C8B N1B C10B C11B . . -90.1(4)
Sn2B O5B C12B O3Y 2_766 . 49.9(12)
Sn2B O5B C12B O3B 2_766 . 16.7(7)
Sn2B O5B C12B C13B 2_766 . -159.0(2)
Sn1B O3Y C12B O5B . . -49(2)
Sn1B O3Y C12B O3B . . 63.6(19)
Sn1B O3Y C12B C13B . . 159.5(12)
Sn1B O3B C12B O5B . . 22.0(9)
Sn1B O3B C12B O3Y . . -62.0(16)
Sn1B O3B C12B C13B . . -162.3(4)
O5B C12B C13B C14B . . 10.1(5)
O3Y C12B C13B C14B . . 160.4(12)
O3B C12B C13B C14B . . -165.8(5)
O5B C12B C13B C18B . . -171.0(3)
O3Y C12B C13B C18B . . -20.6(13)
O3B C12B C13B C18B . . 13.1(6)
C18B C13B C14B C15B . . 0.1(5)
C12B C13B C14B C15B . . 179.1(3)
C13B C14B C15B C16B . . 0.4(6)
C21B N2B C16B C17B . . 7.3(5)
C19B N2B C16B C17B . . -178.7(4)
C21B N2B C16B C15B . . -172.2(3)
C19B N2B C16B C15B . . 1.7(6)
C14B C15B C16B N2B . . 179.3(4)
C14B C15B C16B C17B . . -0.2(5)
N2B C16B C17B C18B . . -179.9(3)
C15B C16B C17B C18B . . -0.4(5)
C16B C17B C18B C13B . . 0.9(5)
C14B C13B C18B C17B . . -0.7(5)
C12B C13B C18B C17B . . -179.7(3)
C16B N2B C19B C20B . . -82.5(4)
C21B N2B C19B C20B . . 91.8(4)
C16B N2B C21B C22B . . -89.5(4)
C19B N2B C21B C22B . . 96.3(4)
O4B Sn1B C23B C24B . . -79.9(4)
C23Y Sn1B C23B C24B . . 23.3(13)
C27B Sn1B C23B C24B . . 129.7(4)
O2B Sn1B C23B C24B . . 8.5(5)
O3Y Sn1B C23B C24B . . -165.0(7)
O3B Sn1B C23B C24B . . -169.8(5)
Sn1B C23B C24B C25B . . -178.5(4)
C23B C24B C25B C26B . . -68.7(7)
O4B Sn1B C23Y C24Y . . 33.1(10)
C23B Sn1B C23Y C24Y . . -49.0(11)
C27B Sn1B C23Y C24Y . . -147.6(6)
O2B Sn1B C23Y C24Y . . 116.8(9)
O3Y Sn1B C23Y C24Y . . -56.6(10)
O3B Sn1B C23Y C24Y . . -62.0(9)
Sn1B C23Y C24Y C25Y . . 176.5(8)
C23Y C24Y C25Y C26Y . . 176.8(13)
O4B Sn1B C27B C28B . . -28.8(3)
C23Y Sn1B C27B C28B . . 152.0(6)
C23B Sn1B C27B C28B . . 121.1(4)
O2B Sn1B C27B C28B . . -114.3(3)
O3Y Sn1B C27B C28B . . 64.9(5)
O3B Sn1B C27B C28B . . 60.2(3)
Sn1B C27B C28B C29B . . -174.7(3)
C27B C28B C29B C30B . . 179.0(3)
O4B Sn2B C31B C32B 2_766 . -113.8(3)
C35B Sn2B C31B C32B . . 67.2(3)
O4B Sn2B C31B C32B . . 169.8(3)
O5B Sn2B C31B C32B 2_766 . -20.1(3)
Sn2B C31B C32B C33B . . -68.2(4)
C31B C32B C33B C34B . . -174.2(3)
O4B Sn2B C35B C36B 2_766 . 22.0(3)
C31B Sn2B C35B C36B . . -158.9(3)
O4B Sn2B C35B C36B . . 99.1(3)
O5B Sn2B C35B C36B 2_766 . -68.7(3)
O4B Sn2B C35B C36Y 2_766 . 111.9(8)
C31B Sn2B C35B C36Y . . -69.1(8)
O4B Sn2B C35B C36Y . . -171.1(8)
O5B Sn2B C35B C36Y 2_766 . 21.2(8)
C36Y C35B C36B C37B . . 75.4(7)
Sn2B C35B C36B C37B . . -172.0(3)
C35B C36B C37B C38B . . -57.3(11)
C36B C35B C36Y C37Y . . -79.5(13)
Sn2B C35B C36Y C37Y . . 166.0(10)
C35B C36Y C37Y C38Y . . 67(5)
