#------------------------------------------------------------------------------
#$Date: 2017-06-17 05:23:04 +0300 (Sat, 17 Jun 2017) $
#$Revision: 197902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043360.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_7043360
loop_
_publ_author_name
'Gebauer, Ireen'
'Gräsing, Daniel'
'Matysik, Jörg'
'Zahn, Stefan'
'Zeckert, Kornelia'
_publ_section_title
;
 Penta- and hexaorganostannate(iv) complexes based on O-heterocyclic
 ligands
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01336A
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C40 H25 O5 Sn, C16 H32 Li'
_chemical_formula_sum            'C56 H57 Li O9 Sn'
_chemical_formula_weight         999.65
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2016-09-15T19:20:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-03-06 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.657(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8955(5)
_cell_length_b                   12.0287(2)
_cell_length_c                   18.1593(5)
_cell_measurement_reflns_used    10417
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.777
_cell_measurement_theta_min      2.822
_cell_volume                     4838.4(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
            SHELXS-97
            Program for Crystal Structure Analysis (Release 97-2)
            G. M. Sheldrick, Institut für Anorganische Chemie der Universität,
            Tammanstrasse 4, D-3400 Göttingen, Germany, 1998.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.02206725
_diffrn_orient_matrix_UB_12      -0.00645925
_diffrn_orient_matrix_UB_13      0.0350365
_diffrn_orient_matrix_UB_21      -0.0206458
_diffrn_orient_matrix_UB_22      -0.0320194
_diffrn_orient_matrix_UB_23      0.0144096
_diffrn_orient_matrix_UB_31      0.0105724
_diffrn_orient_matrix_UB_32      -0.0490956
_diffrn_orient_matrix_UB_33      -0.0139927
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24508
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.37
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.98443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.020(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         12765
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0316P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.07
_reflns_number_gt                10966
_reflns_number_total             12765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01336a2.cif
_cod_data_source_block           x2300
_cod_original_cell_volume        4838.38(19)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7043360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
C1 C 0.19474(11) 0.4598(4) 0.73916(15) 0.0256(8) Uani 1 1 d . . .
C2 C 0.15729(12) 0.4092(2) 0.77520(17) 0.0278(6) Uani 1 1 d . . .
H2 H 0.1693 0.3692 0.8217 0.033 Uiso 1 1 calc R . .
C3 C 0.09604(13) 0.4258(2) 0.73151(17) 0.0293(6) Uani 1 1 d . . .
C4 C 0.10084(11) 0.4888(3) 0.66906(16) 0.0304(8) Uani 1 1 d . . .
C5 C 0.05203(14) 0.5215(3) 0.6118(2) 0.0447(8) Uani 1 1 d . . .
H5 H 0.0568 0.5653 0.5702 0.054 Uiso 1 1 calc R . .
C6 C -0.00422(13) 0.4874(5) 0.6179(2) 0.0503(10) Uani 1 1 d . . .
H6 H -0.039 0.5064 0.579 0.06 Uiso 1 1 calc R . .
C7 C -0.01064(14) 0.4263(3) 0.6796(2) 0.0462(9) Uani 1 1 d . . .
H7 H -0.05 0.4054 0.6828 0.055 Uiso 1 1 calc R . .
C8 C 0.03854(14) 0.3947(3) 0.7368(2) 0.0400(8) Uani 1 1 d . . .
H8 H 0.0334 0.3526 0.779 0.048 Uiso 1 1 calc R . .
C9 C 0.39781(11) 0.4910(3) 0.80008(15) 0.0264(7) Uani 1 1 d . . .
C10 C 0.44117(12) 0.4592(3) 0.86170(15) 0.0314(8) Uani 1 1 d . . .
H10 H 0.4347 0.4171 0.9032 0.038 Uiso 1 1 calc R . .
C11 C 0.49866(12) 0.4989(2) 0.85477(16) 0.0297(8) Uani 1 1 d . . .
C12 C 0.48630(12) 0.5555(2) 0.78663(18) 0.0309(6) Uani 1 1 d . . .
C13 C 0.52928(14) 0.6100(3) 0.7586(2) 0.0398(7) Uani 1 1 d . . .
H13 H 0.5191 0.6485 0.7114 0.048 Uiso 1 1 calc R . .
C14 C 0.58767(14) 0.6055(3) 0.8029(2) 0.0443(8) Uani 1 1 d . . .
H14 H 0.6186 0.6431 0.7865 0.053 Uiso 1 1 calc R . .
C15 C 0.60221(14) 0.5472(3) 0.8707(2) 0.0456(9) Uani 1 1 d . . .
H15 H 0.6432 0.5437 0.8992 0.055 Uiso 1 1 calc R . .
C16 C 0.55843(12) 0.4940(3) 0.89797(18) 0.0418(10) Uani 1 1 d . . .
H16 H 0.5688 0.455 0.945 0.05 Uiso 1 1 calc R . .
C17 C 0.28929(11) 0.6536(2) 0.75014(15) 0.0244(6) Uani 1 1 d . . .
C18 C 0.32544(12) 0.7281(2) 0.72957(17) 0.0278(6) Uani 1 1 d . . .
H18 H 0.3625 0.7116 0.7173 0.033 Uiso 1 1 calc R . .
C19 C 0.29990(12) 0.8360(2) 0.72887(16) 0.0250(6) Uani 1 1 d . . .
C20 C 0.24627(12) 0.8191(2) 0.75126(14) 0.0230(5) Uani 1 1 d . . .
C21 C 0.20815(13) 0.9053(3) 0.75787(17) 0.0281(6) Uani 1 1 d . . .
H21 H 0.1722 0.8926 0.7736 0.034 Uiso 1 1 calc R . .
C22 C 0.22437(16) 1.0096(2) 0.74088(19) 0.0342(7) Uani 1 1 d . . .
H22 H 0.1986 1.0703 0.7442 0.041 Uiso 1 1 calc R . .
C23 C 0.27747(14) 1.0298(2) 0.71884(19) 0.0362(7) Uani 1 1 d . . .
H23 H 0.2877 1.1035 0.7081 0.043 Uiso 1 1 calc R . .
C24 C 0.31477(13) 0.9433(2) 0.71265(18) 0.0354(7) Uani 1 1 d . . .
H24 H 0.3508 0.9569 0.6973 0.042 Uiso 1 1 calc R . .
C25 C 0.30042(11) 0.3985(2) 0.65639(15) 0.0218(5) Uani 1 1 d . . .
C26 C 0.28887(11) 0.4351(2) 0.58419(15) 0.0251(6) Uani 1 1 d . . .
H26 H 0.2744 0.507 0.567 0.03 Uiso 1 1 calc R . .
C27 C 0.30209(11) 0.3469(2) 0.53754(15) 0.0228(5) Uani 1 1 d . . .
C28 C 0.32187(11) 0.2583(2) 0.58767(15) 0.0231(5) Uani 1 1 d . . .
C29 C 0.33827(13) 0.1564(2) 0.56580(17) 0.0311(6) Uani 1 1 d . . .
H29 H 0.3512 0.0982 0.6015 0.037 Uiso 1 1 calc R . .
C30 C 0.33515(14) 0.1422(2) 0.48940(18) 0.0312(6) Uani 1 1 d . . .
H30 H 0.346 0.0727 0.4718 0.037 Uiso 1 1 calc R . .
C31 C 0.31638(14) 0.2283(3) 0.43825(18) 0.0334(7) Uani 1 1 d . . .
H31 H 0.315 0.2168 0.3861 0.04 Uiso 1 1 calc R . .
C32 C 0.29984(12) 0.3295(3) 0.46074(16) 0.0296(6) Uani 1 1 d . . .
H32 H 0.287 0.3873 0.4246 0.036 Uiso 1 1 calc R . .
C33 C 0.30275(12) 0.3682(2) 0.86179(16) 0.0248(6) Uani 1 1 d . . .
C34 C 0.31858(11) 0.39195(19) 0.93578(14) 0.0189(5) Uani 1 1 d . . .
H34 H 0.3314 0.4627 0.9571 0.023 Uiso 1 1 calc R . .
C35 C 0.31318(12) 0.2936(2) 0.97797(16) 0.0244(5) Uani 1 1 d . . .
C36 C 0.29357(12) 0.2121(2) 0.92351(16) 0.0262(6) Uani 1 1 d . . .
C37 C 0.28253(16) 0.1035(3) 0.9420(2) 0.0461(9) Uani 1 1 d . . .
H37 H 0.2701 0.0476 0.9043 0.055 Uiso 1 1 calc R . .
C38 C 0.29073(16) 0.0817(3) 1.0190(2) 0.0517(10) Uani 1 1 d . . .
H38 H 0.2831 0.0088 1.0344 0.062 Uiso 1 1 calc R . .
C39 C 0.30963(16) 0.1628(3) 1.0743(2) 0.0513(10) Uani 1 1 d . . .
H39 H 0.3145 0.1445 1.1264 0.062 Uiso 1 1 calc R . .
C40 C 0.32133(14) 0.2692(3) 1.05461(18) 0.0398(7) Uani 1 1 d . . .
H40 H 0.3347 0.3245 1.0924 0.048 Uiso 1 1 calc R . .
C41 C 0.4025(2) 0.7061(5) 0.4219(3) 0.0910(19) Uani 1 1 d . . .
H41A H 0.3951 0.6588 0.3759 0.109 Uiso 1 1 calc R . .
H41B H 0.4295 0.768 0.4162 0.109 Uiso 1 1 calc R . .
C42 C 0.3449(2) 0.7497(5) 0.4328(3) 0.095(2) Uani 1 1 d . . .
H42A H 0.3351 0.8226 0.4074 0.113 Uiso 1 1 calc R . .
H42B H 0.3114 0.6974 0.4121 0.113 Uiso 1 1 calc R . .
C43 C 0.3550(2) 0.7603(6) 0.5124(3) 0.114(2) Uani 1 1 d . . .
H43A H 0.3171 0.7485 0.528 0.137 Uiso 1 1 calc R . .
H43B H 0.3709 0.8351 0.5293 0.137 Uiso 1 1 calc R . .
C44 C 0.4004(2) 0.6725(5) 0.5457(3) 0.0863(17) Uani 1 1 d . . .
H44A H 0.4304 0.7017 0.5908 0.104 Uiso 1 1 calc R . .
H44B H 0.3802 0.6072 0.5616 0.104 Uiso 1 1 calc R . .
C45 C 0.56315(16) 0.4034(4) 0.6231(2) 0.0640(11) Uani 1 1 d DU . .
H45A H 0.5867 0.3904 0.5852 0.077 Uiso 0.324(7) 1 calc PR A 1
H45B H 0.5874 0.4517 0.6636 0.077 Uiso 0.324(7) 1 calc PR A 1
H45C H 0.5822 0.3739 0.5839 0.077 Uiso 0.676(7) 1 d PR A 2
H45D H 0.5915 0.457 0.6549 0.077 Uiso 0.676(7) 1 d PR A 2
C46 C 0.5528(7) 0.3023(9) 0.6547(9) 0.0526(16) Uani 0.324(7) 1 d PDU A 1
H46A H 0.5576 0.3081 0.7103 0.063 Uiso 0.324(7) 1 calc PR A 1
H46B H 0.5795 0.243 0.6441 0.063 Uiso 0.324(7) 1 calc PR A 1
C47 C 0.4884(5) 0.2840(9) 0.6126(10) 0.0605(17) Uani 0.324(7) 1 d PDU A 1
H47A H 0.4863 0.2458 0.5637 0.073 Uiso 0.324(7) 1 calc PR A 1
H47B H 0.4679 0.2371 0.6432 0.073 Uiso 0.324(7) 1 calc PR A 1
C46F C 0.5479(3) 0.3316(5) 0.6840(4) 0.0526(16) Uani 0.676(7) 1 d PDU A 2
H46C H 0.5594 0.3697 0.7339 0.063 Uiso 0.676(7) 1 calc PR A 2
H46D H 0.5698 0.26 0.6883 0.063 Uiso 0.676(7) 1 calc PR A 2
C47F C 0.4802(3) 0.3119(5) 0.6603(4) 0.0605(17) Uani 0.676(7) 1 d PDU A 2
H47C H 0.4708 0.2349 0.6417 0.073 Uiso 0.676(7) 1 calc PR A 2
H47D H 0.4617 0.3257 0.7032 0.073 Uiso 0.676(7) 1 calc PR A 2
C48 C 0.45888(16) 0.3934(4) 0.5986(2) 0.0586(10) Uani 1 1 d DU . .
H48A H 0.4246 0.3929 0.5527 0.07 Uiso 0.324(7) 1 calc PR A 1
H48B H 0.4449 0.4195 0.6429 0.07 Uiso 0.324(7) 1 calc PR A 1
H48C H 0.4396 0.3537 0.5509 0.07 Uiso 0.676(7) 1 d PR A 2
H48D H 0.4284 0.443 0.6114 0.07 Uiso 0.676(7) 1 d PR A 2
C49 C 0.39746(17) 0.8408(3) 1.0421(2) 0.0547(10) Uani 1 1 d U B .
H49A H 0.3872 0.9129 1.0619 0.066 Uiso 1 1 calc R . .
H49B H 0.4197 0.7949 1.0853 0.066 Uiso 1 1 calc R . .
C50 C 0.34218(18) 0.7829(4) 0.9997(3) 0.0759(14) Uani 1 1 d U B .
H50A H 0.3116 0.8364 0.9721 0.091 Uiso 1 1 calc R . .
H50B H 0.3245 0.7379 1.0344 0.091 Uiso 1 1 calc R . .
C51 C 0.3641(2) 0.7113(4) 0.9461(2) 0.0621(11) Uani 1 1 d DU . .
H51A H 0.3397 0.7229 0.8933 0.075 Uiso 0.310(18) 1 calc PR B 1
H51B H 0.3618 0.6319 0.9595 0.075 Uiso 0.310(18) 1 calc PR B 1
H51C H 0.387 0.6463 0.9719 0.075 Uiso 0.690(18) 1 d PR B 2
H51D H 0.3307 0.6856 0.9035 0.075 Uiso 0.690(18) 1 d PR B 2
C52 C 0.4301(8) 0.7461(15) 0.9540(15) 0.082(4) Uani 0.310(18) 1 d PDU B 1
H52A H 0.4586 0.6939 0.9869 0.099 Uiso 0.310(18) 1 calc PR B 1
H52B H 0.4393 0.7506 0.9037 0.099 Uiso 0.310(18) 1 calc PR B 1
C52F C 0.4082(6) 0.7850(10) 0.9224(6) 0.082(4) Uani 0.690(18) 1 d PDU B 2
H52C H 0.388 0.8299 0.8775 0.099 Uiso 0.690(18) 1 calc PR B 2
H52D H 0.4409 0.741 0.91 0.099 Uiso 0.690(18) 1 calc PR B 2
C53 C 0.4309(3) 1.0852(11) 0.8667(6) 0.083(3) Uani 0.672(13) 1 d PDU B 1
H53A H 0.4101 1.1326 0.8966 0.1 Uiso 0.672(13) 1 calc PR B 1
H53B H 0.4044 1.0217 0.8459 0.1 Uiso 0.672(13) 1 calc PR B 1
C54 C 0.4453(4) 1.1512(8) 0.8031(4) 0.058(2) Uani 0.672(13) 1 d PDU B 1
H54A H 0.4361 1.1078 0.7552 0.07 Uiso 0.672(13) 1 calc PR B 1
H54B H 0.4219 1.2213 0.7945 0.07 Uiso 0.672(13) 1 calc PR B 1
C55 C 0.5116(4) 1.1743(6) 0.8300(4) 0.060(2) Uani 0.672(13) 1 d PDU B 1
H55A H 0.5203 1.2538 0.8237 0.072 Uiso 0.672(13) 1 calc PR B 1
H55B H 0.5347 1.1287 0.8018 0.072 Uiso 0.672(13) 1 calc PR B 1
C56 C 0.5271(3) 1.1418(7) 0.9148(5) 0.064(2) Uani 0.672(13) 1 d PD B 1
H56A H 0.5701 1.121 0.9336 0.077 Uiso 0.672(13) 1 calc PR B 1
H56B H 0.5177 1.2029 0.9466 0.077 Uiso 0.672(13) 1 calc PR B 1
C53F C 0.4365(7) 1.0426(13) 0.8536(10) 0.047(3) Uani 0.328(13) 1 d PDU B 2
H53C H 0.4 1.0216 0.8703 0.057 Uiso 0.328(13) 1 calc PR B 2
H53D H 0.4416 0.9914 0.813 0.057 Uiso 0.328(13) 1 calc PR B 2
C54F C 0.4347(9) 1.1611(19) 0.8293(14) 0.077(5) Uani 0.328(13) 1 d PU B 2
H54C H 0.4076 1.2057 0.8523 0.092 Uiso 0.328(13) 1 calc PR B 2
H54D H 0.4216 1.1681 0.7732 0.092 Uiso 0.328(13) 1 calc PR B 2
C55F C 0.5031(8) 1.1973(16) 0.8610(15) 0.078(4) Uani 0.328(13) 1 d PU B 2
H55C H 0.5191 1.2288 0.8197 0.094 Uiso 0.328(13) 1 calc PR B 2
H55D H 0.5068 1.254 0.9015 0.094 Uiso 0.328(13) 1 calc PR B 2
C56F C 0.5348(6) 1.1009(11) 0.8903(10) 0.047(3) Uani 0.328(13) 1 d PDU B 2
H56C H 0.5699 1.117 0.9336 0.057 Uiso 0.328(13) 1 calc PR B 2
H56D H 0.5482 1.0584 0.8508 0.057 Uiso 0.328(13) 1 calc PR B 2
O1 O 0.15990(8) 0.50994(15) 0.67238(11) 0.0312(5) Uani 1 1 d . . .
O2 O 0.42551(8) 0.55164(17) 0.75153(12) 0.0327(5) Uani 1 1 d . . .
O3 O 0.23938(8) 0.70789(15) 0.76383(10) 0.0262(4) Uani 1 1 d . . .
O4 O 0.32125(9) 0.28896(15) 0.66016(10) 0.0261(4) Uani 1 1 d . . .
O5 O 0.28678(10) 0.25750(16) 0.85123(12) 0.0351(5) Uani 1 1 d . . .
O6 O 0.42888(10) 0.64236(19) 0.48845(14) 0.0467(6) Uani 1 1 d . A .
O7 O 0.50843(8) 0.4584(3) 0.58746(12) 0.0452(6) Uani 1 1 d DU A .
O8 O 0.43215(12) 0.8572(2) 0.98974(16) 0.0626(8) Uani 1 1 d DU . .
O9 O 0.48741(11) 1.0460(3) 0.91392(19) 0.0745(9) Uani 1 1 d DU . .
Sn1 Sn 0.296260(7) 0.474343(16) 0.762289(9) 0.02073(4) Uani 1 1 d . . .
Li1 Li 0.5 0.5516(6) 0.5 0.0343(16) Uani 1 2 d S . .
Li2 Li 0.5 0.9502(6) 1 0.048(2) Uani 1 2 d S . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Li Li -0.0003 0.0001 '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
C2 C1 O1 108.7(2) . .
C2 C1 Sn1 134.0(2) . .
O1 C1 Sn1 117.31(18) . .
C1 C2 C3 108.7(3) . .
C1 C2 H2 125.7 . .
C3 C2 H2 125.7 . .
C4 C3 C8 118.3(3) . .
C4 C3 C2 104.9(2) . .
C8 C3 C2 136.8(3) . .
O1 C4 C5 126.0(3) . .
O1 C4 C3 110.4(2) . .
C5 C4 C3 123.6(3) . .
C4 C5 C6 116.7(3) . .
C4 C5 H5 121.6 . .
C6 C5 H5 121.6 . .
C7 C6 C5 121.1(3) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C8 121.7(3) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C7 C8 C3 118.6(3) . .
C7 C8 H8 120.7 . .
C3 C8 H8 120.7 . .
C10 C9 O2 108.2(2) . .
C10 C9 Sn1 135.3(2) . .
O2 C9 Sn1 116.49(18) . .
C9 C10 C11 109.4(3) . .
C9 C10 H10 125.3 . .
C11 C10 H10 125.3 . .
C12 C11 C16 118.4(3) . .
C12 C11 C10 105.0(2) . .
C16 C11 C10 136.6(3) . .
O2 C12 C11 110.7(2) . .
O2 C12 C13 125.2(3) . .
C11 C12 C13 124.2(3) . .
C14 C13 C12 116.3(3) . .
C14 C13 H13 121.8 . .
C12 C13 H13 121.8 . .
C13 C14 C15 121.3(3) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 121.4(3) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C11 118.4(3) . .
C15 C16 H16 120.8 . .
C11 C16 H16 120.8 . .
C18 C17 O3 109.2(2) . .
C18 C17 Sn1 131.36(19) . .
O3 C17 Sn1 119.41(17) . .
C17 C18 C19 109.4(2) . .
C17 C18 H18 125.3 . .
C19 C18 H18 125.3 . .
C24 C19 C20 118.5(2) . .
C24 C19 C18 136.8(3) . .
C20 C19 C18 104.7(2) . .
O3 C20 C21 128.0(2) . .
O3 C20 C19 109.6(2) . .
C21 C20 C19 122.4(3) . .
C22 C21 C20 117.1(2) . .
C22 C21 H21 121.4 . .
C20 C21 H21 121.4 . .
C21 C22 C23 122.1(3) . .
C21 C22 H22 118.9 . .
C23 C22 H22 118.9 . .
C24 C23 C22 120.0(3) . .
C24 C23 H23 120 . .
C22 C23 H23 120 . .
C23 C24 C19 119.9(3) . .
C23 C24 H24 120.1 . .
C19 C24 H24 120.1 . .
C26 C25 O4 109.7(2) . .
C26 C25 Sn1 133.6(2) . .
O4 C25 Sn1 116.60(17) . .
C25 C26 C27 108.3(2) . .
C25 C26 H26 125.8 . .
C27 C26 H26 125.8 . .
C32 C27 C28 117.3(3) . .
C32 C27 C26 137.6(3) . .
C28 C27 C26 105.1(2) . .
C29 C28 O4 126.1(3) . .
C29 C28 C27 124.0(3) . .
O4 C28 C27 109.9(2) . .
C28 C29 C30 117.0(3) . .
C28 C29 H29 121.5 . .
C30 C29 H29 121.5 . .
C29 C30 C31 120.6(3) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C32 C31 C30 121.9(3) . .
C32 C31 H31 119.1 . .
C30 C31 H31 119.1 . .
C31 C32 C27 119.2(3) . .
C31 C32 H32 120.4 . .
C27 C32 H32 120.4 . .
C34 C33 O5 110.0(2) . .
C34 C33 Sn1 130.74(19) . .
O5 C33 Sn1 119.20(19) . .
C33 C34 C35 108.9(2) . .
C33 C34 H34 125.5 . .
C35 C34 H34 125.5 . .
C36 C35 C40 120.2(3) . .
C36 C35 C34 105.0(2) . .
C40 C35 C34 134.7(3) . .
C35 C36 C37 122.7(3) . .
C35 C36 O5 109.5(2) . .
C37 C36 O5 127.8(3) . .
C36 C37 C38 115.8(3) . .
C36 C37 H37 122.1 . .
C38 C37 H37 122.1 . .
C37 C38 C39 122.3(3) . .
C37 C38 H38 118.9 . .
C39 C38 H38 118.9 . .
C40 C39 C38 120.8(3) . .
C40 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C39 C40 C35 118.3(3) . .
C39 C40 H40 120.9 . .
C35 C40 H40 120.9 . .
O6 C41 C42 106.1(4) . .
O6 C41 H41A 110.5 . .
C42 C41 H41A 110.5 . .
O6 C41 H41B 110.5 . .
C42 C41 H41B 110.5 . .
H41A C41 H41B 108.7 . .
C43 C42 C41 104.4(4) . .
C43 C42 H42A 110.9 . .
C41 C42 H42A 110.9 . .
C43 C42 H42B 110.9 . .
C41 C42 H42B 110.9 . .
H42A C42 H42B 108.9 . .
C42 C43 C44 105.5(4) . .
C42 C43 H43A 110.6 . .
C44 C43 H43A 110.6 . .
C42 C43 H43B 110.6 . .
C44 C43 H43B 110.6 . .
H43A C43 H43B 108.8 . .
O6 C44 C43 106.7(4) . .
O6 C44 H44A 110.4 . .
C43 C44 H44A 110.4 . .
O6 C44 H44B 110.4 . .
C43 C44 H44B 110.4 . .
H44A C44 H44B 108.6 . .
C46 C45 O7 111.9(7) . .
C46 C45 C46F 26.3(6) . .
O7 C45 C46F 105.0(4) . .
C46 C45 H45A 109.2 . .
O7 C45 H45A 109.2 . .
C46F C45 H45A 133.4 . .
C46 C45 H45B 109.2 . .
O7 C45 H45B 109.2 . .
C46F C45 H45B 89 . .
H45A C45 H45B 107.9 . .
C46 C45 H45C 97.8 . .
O7 C45 H45C 109.6 . .
C46F C45 H45C 123.2 . .
H45A C45 H45C 12.9 . .
H45B C45 H45C 118.6 . .
C46 C45 H45D 119 . .
O7 C45 H45D 109.6 . .
C46F C45 H45D 100.6 . .
H45A C45 H45D 96.7 . .
H45B C45 H45D 12.3 . .
H45C C45 H45D 108.1 . .
C45 C46 C47 99.6(10) . .
C45 C46 H46A 111.8 . .
C47 C46 H46A 111.8 . .
C45 C46 H46B 111.9 . .
C47 C46 H46B 111.9 . .
H46A C46 H46B 109.6 . .
C48 C47 C46 107.9(8) . .
C48 C47 H47A 110.1 . .
C46 C47 H47A 110.1 . .
C48 C47 H47B 110.1 . .
C46 C47 H47B 110.1 . .
H47A C47 H47B 108.4 . .
C45 C46F C47F 106.9(5) . .
C45 C46F H46C 110.3 . .
C47F C46F H46C 110.3 . .
C45 C46F H46D 110.3 . .
C47F C46F H46D 110.3 . .
H46C C46F H46D 108.6 . .
C48 C47F C46F 103.2(4) . .
C48 C47F H47C 111.1 . .
C46F C47F H47C 111.1 . .
C48 C47F H47D 111.1 . .
C46F C47F H47D 111.1 . .
H47C C47F H47D 109.1 . .
O7 C48 C47 99.6(6) . .
O7 C48 C47F 110.4(3) . .
C47 C48 C47F 39.3(6) . .
O7 C48 H48A 111.9 . .
C47 C48 H48A 111.8 . .
C47F C48 H48A 132.4 . .
O7 C48 H48B 111.9 . .
C47 C48 H48B 111.9 . .
C47F C48 H48B 72.9 . .
H48A C48 H48B 109.6 . .
O7 C48 H48C 109.6 . .
C47 C48 H48C 78.7 . .
C47F C48 H48C 109.4 . .
H48A C48 H48C 34.6 . .
H48B C48 H48C 134.4 . .
O7 C48 H48D 109.6 . .
C47 C48 H48D 144.9 . .
C47F C48 H48D 109.8 . .
H48A C48 H48D 75.2 . .
H48B C48 H48D 39.2 . .
H48C C48 H48D 108.1 . .
O8 C49 C50 105.8(4) . .
O8 C49 H49A 110.6 . .
C50 C49 H49A 110.6 . .
O8 C49 H49B 110.6 . .
C50 C49 H49B 110.6 . .
H49A C49 H49B 108.7 . .
C49 C50 C51 103.2(3) . .
C49 C50 H50A 111.1 . .
C51 C50 H50A 111.1 . .
C49 C50 H50B 111.1 . .
C51 C50 H50B 111.1 . .
H50A C50 H50B 109.1 . .
C50 C51 C52F 102.2(4) . .
C50 C51 C52 105.6(6) . .
C52F C51 C52 30.9(8) . .
C50 C51 H51A 110.6 . .
C52F C51 H51A 83.9 . .
C52 C51 H51A 110.6 . .
C50 C51 H51B 110.6 . .
C52F C51 H51B 136.8 . .
C52 C51 H51B 110.6 . .
H51A C51 H51B 108.8 . .
C50 C51 H51C 112.1 . .
C52F C51 H51C 106.9 . .
C52 C51 H51C 77.4 . .
H51A C51 H51C 132.1 . .
H51B C51 H51C 34.7 . .
C50 C51 H51D 111.9 . .
C52F C51 H51D 113.9 . .
C52 C51 H51D 134.6 . .
H51A C51 H51D 31.9 . .
H51B C51 H51D 79.2 . .
H51C C51 H51D 109.6 . .
O8 C52 C51 102.0(10) . .
O8 C52 H52A 111.4 . .
C51 C52 H52A 111.4 . .
O8 C52 H52B 111.4 . .
C51 C52 H52B 111.4 . .
H52A C52 H52B 109.2 . .
C51 C52F O8 104.3(5) . .
C51 C52F H52C 110.9 . .
O8 C52F H52C 110.9 . .
C51 C52F H52D 110.9 . .
O8 C52F H52D 110.9 . .
H52C C52F H52D 108.9 . .
O9 C53 C54 107.0(6) . .
O9 C53 H53A 110.3 . .
C54 C53 H53A 110.3 . .
O9 C53 H53B 110.3 . .
C54 C53 H53B 110.3 . .
H53A C53 H53B 108.6 . .
C55 C54 C53 104.3(6) . .
C55 C54 H54A 110.9 . .
C53 C54 H54A 110.9 . .
C55 C54 H54B 110.9 . .
C53 C54 H54B 110.9 . .
H54A C54 H54B 108.9 . .
C54 C55 C56 103.7(5) . .
C54 C55 H55A 111 . .
C56 C55 H55A 111 . .
C54 C55 H55B 111 . .
C56 C55 H55B 111 . .
H55A C55 H55B 109 . .
O9 C56 C55 101.7(5) . .
O9 C56 H56A 111.4 . .
C55 C56 H56A 111.4 . .
O9 C56 H56B 111.4 . .
C55 C56 H56B 111.4 . .
H56A C56 H56B 109.3 . .
O9 C53F C54F 99.2(13) . .
O9 C53F H53C 111.9 . .
C54F C53F H53C 111.9 . .
O9 C53F H53D 111.9 . .
C54F C53F H53D 111.9 . .
H53C C53F H53D 109.6 . .
C53F C54F C55F 101.8(14) . .
C53F C54F H54C 111.4 . .
C55F C54F H54C 111.4 . .
C53F C54F H54D 111.4 . .
C55F C54F H54D 111.4 . .
H54C C54F H54D 109.3 . .
C56F C55F C54F 106.3(15) . .
C56F C55F H55C 110.5 . .
C54F C55F H55C 110.5 . .
C56F C55F H55D 110.5 . .
C54F C55F H55D 110.5 . .
H55C C55F H55D 108.7 . .
C55F C56F O9 97.9(12) . .
C55F C56F H56C 112.2 . .
O9 C56F H56C 112.2 . .
C55F C56F H56D 112.2 . .
O9 C56F H56D 112.2 . .
H56C C56F H56D 109.8 . .
C4 O1 C1 107.4(2) . .
C12 O2 C9 106.8(2) . .
C20 O3 C17 107.09(19) . .
C28 O4 C25 107.0(2) . .
C33 O5 C36 106.5(2) . .
C44 O6 C41 108.1(3) . .
C44 O6 Li1 127.0(2) . .
C41 O6 Li1 124.1(2) . .
C45 O7 C48 108.6(3) . .
C45 O7 Li1 122.9(2) . .
C48 O7 Li1 121.3(2) . .
C49 O8 C52 102.1(8) . .
C49 O8 C52F 108.7(3) . .
C52 O8 C52F 31.6(8) . .
C49 O8 Li2 127.8(2) . .
C52 O8 Li2 120.9(6) . .
C52F O8 Li2 123.5(3) . .
C53F O9 C56F 109.2(11) . .
C53F O9 C53 24.1(7) . .
C56F O9 C53 107.9(8) . .
C53F O9 C56 115.4(8) . .
C56F O9 C56 28.6(5) . .
C53 O9 C56 102.1(6) . .
C53F O9 Li2 123.6(8) . .
C56F O9 Li2 123.9(7) . .
C53 O9 Li2 127.9(4) . .
C56 O9 Li2 120.1(3) . .
C25 Sn1 C17 110.45(10) . .
C25 Sn1 C33 118.78(10) . .
C17 Sn1 C33 130.72(10) . .
C25 Sn1 C9 91.95(10) . .
C17 Sn1 C9 89.22(11) . .
C33 Sn1 C9 87.21(10) . .
C25 Sn1 C1 94.42(10) . .
C17 Sn1 C1 90.69(14) . .
C33 Sn1 C1 87.72(11) . .
C9 Sn1 C1 173.22(10) . .
O7 Li1 O7 108.3(4) 2_656 .
O7 Li1 O6 109.66(10) 2_656 .
O7 Li1 O6 109.10(9) . .
O7 Li1 O6 109.10(9) 2_656 2_656
O7 Li1 O6 109.66(10) . 2_656
O6 Li1 O6 111.0(4) . 2_656
O8 Li2 O8 107.2(4) . 2_657
O8 Li2 O9 112.96(12) . 2_657
O8 Li2 O9 109.16(12) 2_657 2_657
O8 Li2 O9 109.16(12) . .
O8 Li2 O9 112.96(12) 2_657 .
O9 Li2 O9 105.5(4) 2_657 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.348(4) .
C1 O1 1.407(4) .
C1 Sn1 2.262(2) .
C2 C3 1.440(4) .
C2 H2 0.95 .
C3 C4 1.391(4) .
C3 C8 1.395(4) .
C4 O1 1.362(3) .
C4 C5 1.377(4) .
C5 C6 1.382(4) .
C5 H5 0.95 .
C6 C7 1.378(5) .
C6 H6 0.95 .
C7 C8 1.378(5) .
C7 H7 0.95 .
C8 H8 0.95 .
C9 C10 1.350(4) .
C9 O2 1.412(3) .
C9 Sn1 2.260(3) .
C10 C11 1.435(4) .
C10 H10 0.95 .
C11 C12 1.377(4) .
C11 C16 1.396(4) .
C12 O2 1.377(3) .
C12 C13 1.382(4) .
C13 C14 1.376(5) .
C13 H13 0.95 .
C14 C15 1.383(5) .
C14 H14 0.95 .
C15 C16 1.382(5) .
C15 H15 0.95 .
C16 H16 0.95 .
C17 C18 1.336(4) .
C17 O3 1.392(3) .
C17 Sn1 2.169(3) .
C18 C19 1.422(4) .
C18 H18 0.95 .
C19 C24 1.386(4) .
C19 C20 1.402(4) .
C20 O3 1.373(3) .
C20 C21 1.380(4) .
C21 C22 1.366(4) .
C21 H21 0.95 .
C22 C23 1.394(4) .
C22 H22 0.95 .
C23 C24 1.368(4) .
C23 H23 0.95 .
C24 H24 0.95 .
C25 C26 1.344(4) .
C25 O4 1.397(3) .
C25 Sn1 2.152(3) .
C26 C27 1.437(4) .
C26 H26 0.95 .
C27 C32 1.398(4) .
C27 C28 1.400(4) .
C28 C29 1.370(4) .
C28 O4 1.370(3) .
C29 C30 1.382(4) .
C29 H29 0.95 .
C30 C31 1.386(4) .
C30 H30 0.95 .
C31 C32 1.367(4) .
C31 H31 0.95 .
C32 H32 0.95 .
C33 C34 1.331(4) .
C33 O5 1.381(3) .
C33 Sn1 2.187(3) .
C34 C35 1.431(3) .
C34 H34 0.95 .
C35 C36 1.384(4) .
C35 C40 1.388(4) .
C36 C37 1.388(4) .
C36 O5 1.393(3) .
C37 C38 1.388(5) .
C37 H37 0.95 .
C38 C39 1.389(6) .
C38 H38 0.95 .
C39 C40 1.372(5) .
C39 H39 0.95 .
C40 H40 0.95 .
C41 O6 1.430(5) .
C41 C42 1.478(6) .
C41 H41A 0.99 .
C41 H41B 0.99 .
C42 C43 1.410(7) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C43 C44 1.499(6) .
C43 H43A 0.99 .
C43 H43B 0.99 .
C44 O6 1.407(5) .
C44 H44A 0.99 .
C44 H44B 0.99 .
C45 C46 1.390(12) .
C45 O7 1.420(4) .
C45 C46F 1.512(7) .
C45 H45A 0.99 .
C45 H45B 0.99 .
C45 H45C 0.99 .
C45 H45D 0.99 .
C46 C47 1.495(19) .
C46 H46A 0.99 .
C46 H46B 0.99 .
C47 C48 1.471(11) .
C47 H47A 0.99 .
C47 H47B 0.99 .
C46F C47F 1.518(8) .
C46F H46C 0.99 .
C46F H46D 0.99 .
C47F C48 1.477(7) .
C47F H47C 0.99 .
C47F H47D 0.99 .
C48 O7 1.434(4) .
C48 H48A 0.99 .
C48 H48B 0.99 .
C48 H48C 0.99 .
C48 H48D 0.99 .
C49 O8 1.398(4) .
C49 C50 1.478(5) .
C49 H49A 0.99 .
C49 H49B 0.99 .
C50 C51 1.479(6) .
C50 H50A 0.99 .
C50 H50B 0.99 .
C51 C52F 1.486(7) .
C51 C52 1.539(15) .
C51 H51A 0.99 .
C51 H51B 0.99 .
C51 H51C 0.99 .
C51 H51D 0.99 .
C52 O8 1.482(14) .
C52 H52A 0.99 .
C52 H52B 0.99 .
C52F O8 1.487(7) .
C52F H52C 0.99 .
C52F H52D 0.99 .
C53 O9 1.438(7) .
C53 C54 1.505(8) .
C53 H53A 0.99 .
C53 H53B 0.99 .
C54 C55 1.499(8) .
C54 H54A 0.99 .
C54 H54B 0.99 .
C55 C56 1.541(8) .
C55 H55A 0.99 .
C55 H55B 0.99 .
C56 O9 1.464(6) .
C56 H56A 0.99 .
C56 H56B 0.99 .
C53F O9 1.383(14) .
C53F C54F 1.49(3) .
C53F H53C 0.99 .
C53F H53D 0.99 .
C54F C55F 1.59(2) .
C54F H54C 0.99 .
C54F H54D 0.99 .
C55F C56F 1.40(2) .
C55F H55C 0.99 .
C55F H55D 0.99 .
C56F O9 1.425(13) .
C56F H56C 0.99 .
C56F H56D 0.99 .
O6 Li1 1.927(5) .
O7 Li1 1.913(5) .
O8 Li2 1.885(5) .
O9 Li2 1.904(5) .
Li1 O7 1.913(5) 2_656
Li1 O6 1.927(5) 2_656
Li2 O8 1.885(5) 2_657
Li2 O9 1.904(5) 2_657
