# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x2024
_database_code_depnum_ccdc_archive 'CCDC 1536225'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_date             2016-09-15T15:31:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H15 O5 Sn, C12 H32 N4 Li'
_chemical_formula_sum            'C32 H47 Li N4 O5 Sn'
_chemical_formula_weight         693.37
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.8337(3)
_cell_length_b                   38.6027(9)
_cell_length_c                   14.7550(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.519(3)
_cell_angle_gamma                90
_cell_volume                     6740.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5205
_cell_measurement_theta_min      2.512
_cell_measurement_theta_max      25.093

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.9056
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0598787
_diffrn_orient_matrix_ub_12      -0.0008161
_diffrn_orient_matrix_ub_13      -0.0015076
_diffrn_orient_matrix_ub_21      0.0003968
_diffrn_orient_matrix_ub_22      0.0062782
_diffrn_orient_matrix_ub_23      -0.0452016
_diffrn_orient_matrix_ub_31      0.0029603
_diffrn_orient_matrix_ub_32      -0.0172434
_diffrn_orient_matrix_ub_33      -0.0163113
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_number            58498
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.1
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             23534
_reflns_number_gt                19107
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_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.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0314P)²+10.0624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         23534
_refine_ls_number_parameters     1528
_refine_ls_number_restraints     485
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.398(19)
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_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 -0.0136(6) 0.71833(17) 1.1174(6) 0.0300(16) Uani 1 1 d U . .
C2 C -0.0836(7) 0.7299(2) 1.1832(6) 0.0410(18) Uani 1 1 d U . .
H2 H -0.1391 0.7475 1.1765 0.049 Uiso 1 1 calc R . .
C3 C -0.0592(7) 0.7109(2) 1.2650(6) 0.048(2) Uani 1 1 d U . .
H3 H -0.0953 0.7135 1.3218 0.058 Uiso 1 1 calc R . .
C4 C 0.0237(8) 0.6888(2) 1.2457(6) 0.051(2) Uani 1 1 d U . .
H4 H 0.0561 0.6725 1.2865 0.061 Uiso 1 1 calc R . .
C5 C -0.1556(7) 0.75863(19) 0.9776(6) 0.0331(18) Uani 1 1 d U . .
C6 C -0.2523(6) 0.7475(2) 1.0157(6) 0.038(2) Uani 1 1 d U . .
H6 H -0.2626 0.7261 1.0461 0.046 Uiso 1 1 calc R . .
C7 C -0.3345(7) 0.7729(2) 1.0026(7) 0.047(2) Uani 1 1 d U . .
H7 H -0.4107 0.7717 1.022 0.056 Uiso 1 1 calc R . .
C8 C -0.2893(8) 0.7984(2) 0.9595(7) 0.055(3) Uani 1 1 d U . .
H8 H -0.3271 0.8192 0.9431 0.066 Uiso 1 1 calc R . .
C9 C 0.1655(7) 0.75866(18) 1.0140(6) 0.0329(18) Uani 1 1 d U . .
C10 C 0.2229(7) 0.7581(2) 1.0924(6) 0.041(2) Uani 1 1 d U . .
H10 H 0.2015 0.7458 1.1455 0.049 Uiso 1 1 calc R . .
C11 C 0.3213(7) 0.7788(2) 1.0831(7) 0.043(2) Uani 1 1 d U . .
H11 H 0.3779 0.783 1.1279 0.052 Uiso 1 1 calc R . .
C12 C 0.3182(8) 0.7910(2) 1.0010(7) 0.054(2) Uani 1 1 d U . .
H12 H 0.3733 0.8061 0.9764 0.065 Uiso 1 1 calc R . .
C13 C 0.0092(7) 0.67955(19) 0.9372(6) 0.0314(17) Uani 1 1 d U . .
C14 C -0.0073(6) 0.65165(18) 0.9866(6) 0.035(2) Uani 1 1 d U . .
H14 H -0.0208 0.6515 1.05 0.043 Uiso 1 1 calc R . .
C15 C -0.0020(8) 0.6220(2) 0.9310(7) 0.049(2) Uani 1 1 d U . .
H15 H -0.0116 0.5987 0.9502 0.059 Uiso 1 1 calc R . .
C16 C 0.0186(7) 0.63228(19) 0.8477(6) 0.043(2) Uani 1 1 d U . .
H16 H 0.0279 0.6176 0.7966 0.052 Uiso 1 1 calc R . .
C17 C 0.0227(6) 0.75128(17) 0.8257(6) 0.0266(17) Uani 1 1 d U . .
C18 C -0.0543(7) 0.7568(2) 0.7612(6) 0.040(2) Uani 1 1 d U . .
H18 H -0.1339 0.7554 0.7685 0.048 Uiso 1 1 calc R . .
C19 C 0.0025(8) 0.7651(2) 0.6794(6) 0.043(2) Uani 1 1 d U . .
H19 H -0.0326 0.7707 0.6231 0.051 Uiso 1 1 calc R . .
C20 C 0.1102(8) 0.7638(2) 0.6948(6) 0.046(2) Uani 1 1 d U . .
H20 H 0.1675 0.7678 0.6513 0.055 Uiso 1 1 calc R . .
C21 C -0.0007(6) 0.55502(18) 0.6623(6) 0.0312(19) Uani 1 1 d . . .
C22 C 0.0598(7) 0.53931(19) 0.7292(6) 0.041(2) Uani 1 1 d . . .
H22 H 0.1355 0.5313 0.7253 0.049 Uiso 1 1 calc R . .
C23 C -0.0121(8) 0.53707(19) 0.8069(6) 0.041(2) Uani 1 1 d . . .
H23 H 0.0067 0.5266 0.8633 0.05 Uiso 1 1 calc R . .
C24 C -0.1095(8) 0.5523(2) 0.7858(6) 0.045(2) Uani 1 1 d . . .
H24 H -0.1719 0.555 0.8253 0.054 Uiso 1 1 calc R . .
C25 C -0.1075(7) 0.53251(19) 0.4843(6) 0.0335(19) Uani 1 1 d . . .
C26 C -0.1723(7) 0.5121(2) 0.5353(6) 0.042(2) Uani 1 1 d . . .
H26 H -0.1674 0.5098 0.5993 0.051 Uiso 1 1 calc R . .
C27 C -0.2494(7) 0.4946(2) 0.4776(7) 0.046(2) Uani 1 1 d . . .
H27 H -0.3055 0.4785 0.4958 0.055 Uiso 1 1 calc R . .
C28 C -0.2295(7) 0.5047(2) 0.3948(7) 0.048(2) Uani 1 1 d . . .
H28 H -0.2692 0.4969 0.3423 0.058 Uiso 1 1 calc R . .
C29 C 0.2023(7) 0.5443(2) 0.5315(6) 0.0372(19) Uani 1 1 d U . .
C30 C 0.3048(7) 0.5548(2) 0.5090(6) 0.0442(19) Uani 1 1 d U . .
H30 H 0.3202 0.5751 0.4748 0.053 Uiso 1 1 calc R . .
C31 C 0.3881(7) 0.5320(2) 0.5423(6) 0.044(2) Uani 1 1 d U . .
H31 H 0.4678 0.5339 0.5373 0.053 Uiso 1 1 calc R . .
C32 C 0.3332(7) 0.5087(2) 0.5799(7) 0.060(2) Uani 1 1 d U . .
H32 H 0.3666 0.4891 0.6085 0.072 Uiso 1 1 calc R . .
C33 C 0.0181(7) 0.6215(2) 0.5350(6) 0.0400(18) Uani 1 1 d U . .
C34 C 0.0338(8) 0.6472(2) 0.4766(7) 0.049(2) Uani 1 1 d U . .
H34 H 0.0534 0.6452 0.4145 0.058 Uiso 1 1 calc R . .
C35 C 0.0155(8) 0.6784(2) 0.5257(8) 0.062(2) Uani 1 1 d U . .
H35 H 0.016 0.7011 0.5009 0.074 Uiso 1 1 calc R . .
C36 C -0.0014(8) 0.6710(2) 0.6062(9) 0.062(2) Uani 1 1 d U . .
H36 H -0.0132 0.6876 0.6526 0.074 Uiso 1 1 calc R . .
C37 C 0.0620(7) 0.57392(19) 0.3661(6) 0.0339(17) Uani 1 1 d U . .
C38 C 0.0138(6) 0.5966(2) 0.3076(6) 0.0317(16) Uani 1 1 d U . .
H38 H -0.0361 0.6148 0.3242 0.038 Uiso 1 1 calc R . .
C39 C 0.0475(8) 0.5894(3) 0.2207(7) 0.050(2) Uani 1 1 d U . .
H39 H 0.025 0.6018 0.1679 0.06 Uiso 1 1 calc R . .
C40 C 0.1142(8) 0.5633(3) 0.2225(6) 0.058(2) Uani 1 1 d U . .
H40 H 0.1492 0.553 0.1714 0.07 Uiso 1 1 calc R . .
C41 C 0.4324(7) 0.9807(2) 1.1110(7) 0.041(2) Uani 1 1 d . . .
C42 C 0.4661(7) 0.95672(19) 1.1746(6) 0.038(2) Uani 1 1 d . . .
H42 H 0.5074 0.9364 1.1604 0.045 Uiso 1 1 calc R . .
C43 C 0.4324(8) 0.9656(2) 1.2640(6) 0.043(2) Uani 1 1 d . . .
H43 H 0.4453 0.9526 1.3178 0.051 Uiso 1 1 calc R . .
C44 C 0.3787(8) 0.9960(3) 1.2563(6) 0.049(2) Uani 1 1 d . . .
H44 H 0.349 1.0089 1.3055 0.059 Uiso 1 1 calc R . .
C45 C 0.2907(7) 1.00941(19) 0.9444(6) 0.034(2) Uani 1 1 d . . .
C46 C 0.2022(7) 1.0161(2) 0.9972(7) 0.052(3) Uani 1 1 d . . .
H46 H 0.2007 1.0142 1.0614 0.063 Uiso 1 1 calc R . .
C47 C 0.1103(7) 1.0265(2) 0.9402(7) 0.050(2) Uani 1 1 d . . .
H47 H 0.0365 1.0326 0.9595 0.06 Uiso 1 1 calc R . .
C48 C 0.1456(6) 1.0261(2) 0.8570(7) 0.044(2) Uani 1 1 d . . .
H48 H 0.1014 1.0325 0.8056 0.053 Uiso 1 1 calc R . .
C49 C 0.4871(7) 0.9366(2) 0.9397(6) 0.0336(17) Uani 1 1 d U . .
C50 C 0.5294(7) 0.9209(2) 0.8649(6) 0.0417(18) Uani 1 1 d U . .
H50 H 0.5616 0.9319 0.8138 0.05 Uiso 1 1 calc R . .
C51 C 0.5160(7) 0.8846(2) 0.8779(7) 0.0451(19) Uani 1 1 d U . .
H51 H 0.5368 0.8668 0.837 0.054 Uiso 1 1 calc R . .
C52 C 0.4684(8) 0.8805(2) 0.9588(7) 0.052(2) Uani 1 1 d U . .
H52 H 0.4503 0.8587 0.9851 0.062 Uiso 1 1 calc R . .
C53 C 0.5970(7) 1.02558(18) 1.0179(6) 0.0344(19) Uani 1 1 d U . .
C54 C 0.6480(7) 1.0277(2) 1.0987(6) 0.040(2) Uani 1 1 d U . .
H54 H 0.6305 1.014 1.1503 0.047 Uiso 1 1 calc R . .
C55 C 0.7321(8) 1.0535(2) 1.0952(7) 0.050(2) Uani 1 1 d U . .
H55 H 0.7815 1.0602 1.1432 0.06 Uiso 1 1 calc R . .
C56 C 0.7290(7) 1.0665(2) 1.0125(7) 0.051(2) Uani 1 1 d U . .
H56 H 0.7767 1.0845 0.991 0.061 Uiso 1 1 calc R . .
C57 C 0.5151(7) 1.0015(2) 0.8241(6) 0.0382(18) Uani 1 1 d U . .
C58 C 0.6177(9) 1.0112(3) 0.7879(7) 0.062(2) Uani 1 1 d U . .
H58 H 0.6836 1.0168 0.8221 0.074 Uiso 1 1 calc R . .
C59 C 0.6095(8) 1.0115(3) 0.6931(7) 0.055(2) Uani 1 1 d U . .
H59 H 0.6673 1.0171 0.6513 0.066 Uiso 1 1 calc R . .
C60 C 0.5068(8) 1.0027(3) 0.6747(6) 0.056(2) Uani 1 1 d U . .
H60 H 0.4757 1.0008 0.6153 0.068 Uiso 1 1 calc R . .
C61 C 0.4893(7) 0.79792(17) 0.6191(6) 0.033(2) Uani 1 1 d . . .
C62 C 0.5659(6) 0.79057(18) 0.6836(6) 0.0338(19) Uani 1 1 d . . .
H62 H 0.645 0.7887 0.6745 0.041 Uiso 1 1 calc R . .
C63 C 0.5100(8) 0.7859(2) 0.7688(6) 0.045(2) Uani 1 1 d . . .
H63 H 0.5436 0.7795 0.8251 0.054 Uiso 1 1 calc R . .
C64 C 0.4000(9) 0.7925(2) 0.7520(6) 0.042(2) Uani 1 1 d . . .
H64 H 0.342 0.7921 0.7961 0.05 Uiso 1 1 calc R . .
C65 C 0.5059(7) 0.8698(2) 0.5153(7) 0.045(2) Uani 1 1 d . . .
C66 C 0.5261(7) 0.89851(18) 0.4687(6) 0.040(2) Uani 1 1 d . . .
H66 H 0.5442 0.8993 0.4062 0.048 Uiso 1 1 calc R . .
C67 C 0.5169(7) 0.9272(2) 0.5248(7) 0.049(2) Uani 1 1 d . . .
H67 H 0.5262 0.9507 0.5076 0.058 Uiso 1 1 calc R . .
C68 C 0.4927(7) 0.9156(2) 0.6073(7) 0.045(2) Uani 1 1 d . . .
H68 H 0.4821 0.9294 0.6598 0.054 Uiso 1 1 calc R . .
C69 C 0.3464(7) 0.7915(2) 0.4321(6) 0.036(2) Uani 1 1 d . . .
C70 C 0.2903(7) 0.7912(2) 0.3519(6) 0.038(2) Uani 1 1 d . . .
H70 H 0.311 0.8036 0.2988 0.046 Uiso 1 1 calc R . .
C71 C 0.1978(7) 0.7699(2) 0.3609(7) 0.043(2) Uani 1 1 d . . .
H71 H 0.1441 0.7642 0.315 0.052 Uiso 1 1 calc R . .
C72 C 0.1981(8) 0.7588(3) 0.4458(7) 0.059(3) Uani 1 1 d . . .
H72 H 0.142 0.7443 0.4712 0.07 Uiso 1 1 calc R . .
C73 C 0.6686(7) 0.79004(18) 0.4681(6) 0.035(2) Uani 1 1 d . . .
C74 C 0.7628(7) 0.7990(2) 0.4274(7) 0.052(3) Uani 1 1 d . . .
H74 H 0.7739 0.8194 0.3925 0.062 Uiso 1 1 calc R . .
C75 C 0.8435(7) 0.7735(2) 0.4445(7) 0.056(3) Uani 1 1 d . . .
H75 H 0.9194 0.7732 0.4241 0.067 Uiso 1 1 calc R . .
C76 C 0.7939(7) 0.7498(2) 0.4943(7) 0.050(2) Uani 1 1 d . . .
H76 H 0.8292 0.7292 0.5157 0.06 Uiso 1 1 calc R . .
C77 C 0.5285(7) 0.8315(2) 0.3280(6) 0.042(2) Uani 1 1 d . . .
C78 C 0.5871(7) 0.8183(2) 0.2633(6) 0.037(2) Uani 1 1 d . . .
H78 H 0.6388 0.7996 0.271 0.045 Uiso 1 1 calc R . .
C79 C 0.5658(8) 0.8344(2) 0.1818(7) 0.054(3) Uani 1 1 d . . .
H79 H 0.5971 0.8284 0.1248 0.065 Uiso 1 1 calc R . .
C80 C 0.4929(9) 0.8600(2) 0.1981(6) 0.050(2) Uani 1 1 d . . .
H80 H 0.4648 0.8763 0.1554 0.06 Uiso 1 1 calc R . .
C81 C 0.3339(9) 0.6510(2) 0.5979(7) 0.064(3) Uani 1 1 d . . .
H81A H 0.3882 0.6527 0.5484 0.096 Uiso 1 1 calc R . .
H81B H 0.2581 0.6566 0.5751 0.096 Uiso 1 1 calc R . .
H81C H 0.3342 0.6273 0.622 0.096 Uiso 1 1 calc R . .
C82 C 0.3946(8) 0.7078(3) 0.6269(7) 0.063(3) Uani 1 1 d . . .
H82A H 0.4243 0.7239 0.6724 0.094 Uiso 1 1 calc R . .
H82B H 0.327 0.7177 0.5981 0.094 Uiso 1 1 calc R . .
H82C H 0.4522 0.7036 0.5808 0.094 Uiso 1 1 calc R . .
C83 C 0.2705(7) 0.6802(2) 0.7319(6) 0.040(2) Uani 1 1 d . . .
H83A H 0.2386 0.6573 0.7478 0.048 Uiso 1 1 calc R . .
H83B H 0.2106 0.6937 0.7006 0.048 Uiso 1 1 calc R . .
C84 C 0.3054(7) 0.6991(2) 0.8184(6) 0.046(2) Uani 1 1 d . . .
H84A H 0.3373 0.722 0.8027 0.055 Uiso 1 1 calc R . .
H84B H 0.238 0.7029 0.8564 0.055 Uiso 1 1 calc R . .
C85 C 0.3365(8) 0.6501(2) 0.9168(6) 0.051(2) Uani 1 1 d . . .
H85A H 0.2661 0.658 0.9445 0.077 Uiso 1 1 calc R . .
H85B H 0.3874 0.6412 0.9641 0.077 Uiso 1 1 calc R . .
H85C H 0.3197 0.6317 0.8731 0.077 Uiso 1 1 calc R . .
C86 C 0.4379(8) 0.7022(2) 0.9380(7) 0.059(3) Uani 1 1 d . . .
H86A H 0.4891 0.6893 0.9781 0.089 Uiso 1 1 calc R . .
H86B H 0.377 0.7124 0.9737 0.089 Uiso 1 1 calc R . .
H86C H 0.48 0.7207 0.9077 0.089 Uiso 1 1 calc R . .
C87 C 0.5642(8) 0.5961(2) 0.8586(6) 0.046(2) Uani 1 1 d . . .
H87A H 0.6178 0.6118 0.8887 0.069 Uiso 1 1 calc R . .
H87B H 0.5962 0.5728 0.8563 0.069 Uiso 1 1 calc R . .
H87C H 0.4934 0.5957 0.8925 0.069 Uiso 1 1 calc R . .
C88 C 0.4681(9) 0.5831(2) 0.7188(7) 0.067(3) Uani 1 1 d . . .
H88A H 0.5027 0.5601 0.7228 0.1 Uiso 1 1 calc R . .
H88B H 0.4587 0.5896 0.655 0.1 Uiso 1 1 calc R . .
H88C H 0.394 0.5827 0.748 0.1 Uiso 1 1 calc R . .
C89 C 0.6486(9) 0.6123(3) 0.7148(7) 0.064(3) Uani 1 1 d . . .
H89A H 0.6895 0.5899 0.7159 0.077 Uiso 1 1 calc R . .
H89B H 0.6313 0.618 0.6508 0.077 Uiso 1 1 calc R . .
C90 C 0.7223(8) 0.6395(3) 0.7535(8) 0.069(3) Uani 1 1 d . . .
H90A H 0.792 0.6413 0.7173 0.083 Uiso 1 1 calc R . .
H90B H 0.7442 0.6331 0.8162 0.083 Uiso 1 1 calc R . .
C91 C 0.6807(9) 0.6904(3) 0.6668(8) 0.081(4) Uani 1 1 d . . .
H91A H 0.6523 0.6754 0.6179 0.122 Uiso 1 1 calc R . .
H91B H 0.7615 0.6946 0.6583 0.122 Uiso 1 1 calc R . .
H91C H 0.6399 0.7125 0.6656 0.122 Uiso 1 1 calc R . .
C92 C 0.7092(10) 0.6940(3) 0.8268(9) 0.085(4) Uani 1 1 d . . .
H92A H 0.6683 0.716 0.8301 0.128 Uiso 1 1 calc R . .
H92B H 0.7894 0.6985 0.8158 0.128 Uiso 1 1 calc R . .
H92C H 0.7011 0.6815 0.8842 0.128 Uiso 1 1 calc R . .
C93A C 0.5873(18) 0.7190(4) 0.1978(13) 0.062(2) Uani 0.497(13) 1 d PD A 1
H93A H 0.6699 0.7176 0.2019 0.094 Uiso 0.497(13) 1 calc PR A 1
H93B H 0.564 0.7433 0.1995 0.094 Uiso 0.497(13) 1 calc PR A 1
H93C H 0.5615 0.7085 0.1408 0.094 Uiso 0.497(13) 1 calc PR A 1
C94A C 0.5854(18) 0.7168(5) 0.3538(14) 0.062(2) Uani 0.497(13) 1 d PD A 1
H94A H 0.6642 0.7093 0.3605 0.094 Uiso 0.497(13) 1 calc PR A 1
H94B H 0.5439 0.711 0.4089 0.094 Uiso 0.497(13) 1 calc PR A 1
H94C H 0.5829 0.7419 0.3438 0.094 Uiso 0.497(13) 1 calc PR A 1
C93B C 0.6264(15) 0.7239(4) 0.2531(17) 0.062(2) Uani 0.503(13) 1 d PD A 2
H93D H 0.699 0.715 0.2756 0.094 Uiso 0.503(13) 1 calc PR A 2
H93E H 0.6116 0.7466 0.2802 0.094 Uiso 0.503(13) 1 calc PR A 2
H93F H 0.6291 0.7262 0.187 0.094 Uiso 0.503(13) 1 calc PR A 2
C94B C 0.531(2) 0.7056(5) 0.3775(11) 0.062(2) Uani 0.503(13) 1 d PD A 2
H94D H 0.6071 0.7022 0.4035 0.094 Uiso 0.503(13) 1 calc PR A 2
H94E H 0.4788 0.6892 0.4052 0.094 Uiso 0.503(13) 1 calc PR A 2
H94F H 0.5062 0.7293 0.3892 0.094 Uiso 0.503(13) 1 calc PR A 2
C95 C 0.4197(8) 0.7062(2) 0.2527(10) 0.081(4) Uani 1 1 d . A .
H95A H 0.3965 0.7288 0.2781 0.097 Uiso 1 1 calc R . .
H95B H 0.4141 0.7078 0.1859 0.097 Uiso 1 1 calc R . .
C96 C 0.3438(8) 0.6800(3) 0.2836(10) 0.081(4) Uani 1 1 d . A .
H96A H 0.2677 0.6851 0.2584 0.097 Uiso 1 1 calc R . .
H96B H 0.3389 0.6817 0.3504 0.097 Uiso 1 1 calc R . .
C97 C 0.3349(8) 0.6368(3) 0.1679(7) 0.068(3) Uani 1 1 d . A .
H97A H 0.2532 0.6404 0.163 0.101 Uiso 1 1 calc R . .
H97B H 0.3526 0.6126 0.1535 0.101 Uiso 1 1 calc R . .
H97C H 0.3736 0.6521 0.1252 0.101 Uiso 1 1 calc R . .
C98 C 0.3226(9) 0.6205(3) 0.3237(7) 0.077(4) Uani 1 1 d . A .
H98A H 0.2401 0.6219 0.3189 0.115 Uiso 1 1 calc R . .
H98B H 0.3465 0.6265 0.3855 0.115 Uiso 1 1 calc R . .
H98C H 0.3473 0.5969 0.3096 0.115 Uiso 1 1 calc R . .
C99 C 0.5900(8) 0.5971(2) 0.1120(7) 0.057(3) Uani 1 1 d . A .
H99A H 0.5523 0.5822 0.1563 0.086 Uiso 1 1 calc R . .
H99B H 0.6435 0.5833 0.0769 0.086 Uiso 1 1 calc R . .
H99C H 0.5334 0.6073 0.0711 0.086 Uiso 1 1 calc R . .
C100 C 0.6979(9) 0.6496(3) 0.0907(7) 0.068(3) Uani 1 1 d . A .
H10A H 0.7602 0.6383 0.0588 0.102 Uiso 1 1 calc R . .
H10B H 0.7256 0.6707 0.1205 0.102 Uiso 1 1 calc R . .
H10C H 0.638 0.6556 0.0473 0.102 Uiso 1 1 calc R . .
C101 C 0.7465(8) 0.6108(2) 0.2116(7) 0.054(3) Uani 1 1 d . A .
H10D H 0.7883 0.5944 0.1726 0.065 Uiso 1 1 calc R . .
H10E H 0.7989 0.6296 0.2295 0.065 Uiso 1 1 calc R . .
C102 C 0.7088(8) 0.5927(2) 0.2922(7) 0.061(3) Uani 1 1 d . A .
H10F H 0.775 0.5822 0.3229 0.073 Uiso 1 1 calc R . .
H10G H 0.657 0.5738 0.2739 0.073 Uiso 1 1 calc R . .
C103 C 0.5905(8) 0.5934(3) 0.4235(7) 0.068(3) Uani 1 1 d . A .
H10H H 0.5485 0.6078 0.4664 0.102 Uiso 1 1 calc R . .
H10I H 0.6463 0.5794 0.4567 0.102 Uiso 1 1 calc R . .
H10J H 0.538 0.5781 0.391 0.102 Uiso 1 1 calc R . .
C104 C 0.7267(10) 0.6372(3) 0.4111(8) 0.089(4) Uani 1 1 d . A .
H10K H 0.7853 0.6224 0.4382 0.134 Uiso 1 1 calc R . .
H10L H 0.685 0.6489 0.4593 0.134 Uiso 1 1 calc R . .
H10M H 0.762 0.6545 0.3718 0.134 Uiso 1 1 calc R . .
C105 C -0.0581(9) 0.9625(2) 0.5870(7) 0.058(3) Uani 1 1 d . . .
H10N H 0.0222 0.9685 0.5831 0.087 Uiso 1 1 calc R . .
H10O H -0.1029 0.9838 0.5917 0.087 Uiso 1 1 calc R . .
H10P H -0.0811 0.9497 0.5326 0.087 Uiso 1 1 calc R . .
C106 C -0.0530(12) 0.9605(3) 0.7447(7) 0.089(4) Uani 1 1 d . . .
H10Q H -0.1099 0.9788 0.7513 0.133 Uiso 1 1 calc R . .
H10R H 0.0221 0.971 0.7401 0.133 Uiso 1 1 calc R . .
H10S H -0.055 0.9452 0.7977 0.133 Uiso 1 1 calc R . .
C107 C -0.1981(8) 0.9297(3) 0.6586(10) 0.081(4) Uani 1 1 d . . .
H10T H -0.2477 0.9492 0.676 0.098 Uiso 1 1 calc R . .
H10U H -0.2151 0.9239 0.5946 0.098 Uiso 1 1 calc R . .
C108 C -0.2231(8) 0.9015(2) 0.7120(9) 0.078(4) Uani 1 1 d . . .
H10V H -0.3029 0.8949 0.701 0.093 Uiso 1 1 calc R . .
H10W H -0.2158 0.9084 0.7764 0.093 Uiso 1 1 calc R . .
C109 C -0.1701(9) 0.8465(3) 0.7717(8) 0.074(3) Uani 1 1 d . . .
H09A H -0.1306 0.8247 0.759 0.112 Uiso 1 1 calc R . .
H09B H -0.2512 0.8419 0.7779 0.112 Uiso 1 1 calc R . .
H09C H -0.1406 0.8565 0.8282 0.112 Uiso 1 1 calc R . .
C110 C -0.1846(8) 0.8518(3) 0.6133(7) 0.065(3) Uani 1 1 d . . .
H11A H -0.1607 0.865 0.5601 0.098 Uiso 1 1 calc R . .
H11B H -0.2667 0.8487 0.6114 0.098 Uiso 1 1 calc R . .
H11C H -0.1476 0.8291 0.6132 0.098 Uiso 1 1 calc R . .
C111 C 0.1759(16) 0.9112(6) 0.8413(14) 0.063(2) Uani 0.68(5) 1 d PD B 1
H11D H 0.2445 0.9029 0.872 0.095 Uiso 0.68(5) 1 calc PR B 1
H11E H 0.1146 0.913 0.8852 0.095 Uiso 0.68(5) 1 calc PR B 1
H11F H 0.1904 0.934 0.8145 0.095 Uiso 0.68(5) 1 calc PR B 1
C112 C 0.1139(17) 0.8536(5) 0.8171(16) 0.063(2) Uani 0.68(5) 1 d PD B 1
H11G H 0.0528 0.8577 0.8603 0.095 Uiso 0.68(5) 1 calc PR B 1
H11H H 0.1803 0.8445 0.8495 0.095 Uiso 0.68(5) 1 calc PR B 1
H11I H 0.0889 0.8367 0.7715 0.095 Uiso 0.68(5) 1 calc PR B 1
C011 C 0.188(3) 0.9193(8) 0.813(3) 0.063(2) Uani 0.32(5) 1 d PD B 2
H01A H 0.2609 0.9146 0.8416 0.095 Uiso 0.32(5) 1 calc PR B 2
H01B H 0.1342 0.9275 0.8581 0.095 Uiso 0.32(5) 1 calc PR B 2
H01C H 0.1967 0.937 0.7656 0.095 Uiso 0.32(5) 1 calc PR B 2
C012 C 0.134(4) 0.8620(11) 0.846(3) 0.063(2) Uani 0.32(5) 1 d PD B 2
H01D H 0.0542 0.8603 0.8637 0.095 Uiso 0.32(5) 1 calc PR B 2
H01E H 0.1795 0.8696 0.8975 0.095 Uiso 0.32(5) 1 calc PR B 2
H01F H 0.1599 0.8392 0.8253 0.095 Uiso 0.32(5) 1 calc PR B 2
C113 C 0.2386(7) 0.8783(3) 0.7106(6) 0.061(3) Uani 1 1 d . B .
H11J H 0.2959 0.8651 0.7456 0.074 Uiso 1 1 calc R . .
H11K H 0.2746 0.9 0.6897 0.074 Uiso 1 1 calc R . .
C114 C 0.2040(7) 0.8577(2) 0.6306(6) 0.046(2) Uani 1 1 d . B .
H11L H 0.1734 0.8352 0.6511 0.055 Uiso 1 1 calc R . .
H11M H 0.2713 0.853 0.5932 0.055 Uiso 1 1 calc R . .
C115 C 0.1654(9) 0.9045(2) 0.5252(7) 0.061(3) Uani 1 1 d . B .
H11N H 0.1064 0.9158 0.4887 0.091 Uiso 1 1 calc R . .
H11O H 0.2252 0.8961 0.4854 0.091 Uiso 1 1 calc R . .
H11P H 0.1971 0.9212 0.5685 0.091 Uiso 1 1 calc R . .
C116 C 0.0792(8) 0.8502(3) 0.5070(7) 0.061(3) Uani 1 1 d . B .
H11Q H 0.1393 0.8462 0.463 0.091 Uiso 1 1 calc R . .
H11R H 0.0117 0.8589 0.4756 0.091 Uiso 1 1 calc R . .
H11S H 0.0612 0.8283 0.5377 0.091 Uiso 1 1 calc R . .
C117 C 0.9233(15) 0.9486(4) 0.3163(13) 0.0572(11) Uani 0.527(7) 1 d PD C 1
H11T H 0.8763 0.9679 0.3373 0.086 Uiso 0.527(7) 1 calc PR C 1
H11U H 0.9778 0.9572 0.272 0.086 Uiso 0.527(7) 1 calc PR C 1
H11V H 0.9639 0.9384 0.368 0.086 Uiso 0.527(7) 1 calc PR C 1
C118 C 0.8041(16) 0.9007(5) 0.3498(11) 0.0572(11) Uani 0.527(7) 1 d PD C 1
H11W H 0.7588 0.8811 0.328 0.086 Uiso 0.527(7) 1 calc PR C 1
H11X H 0.7573 0.9158 0.3874 0.086 Uiso 0.527(7) 1 calc PR C 1
H11Y H 0.8681 0.8921 0.3859 0.086 Uiso 0.527(7) 1 calc PR C 1
C119 C 0.7466(12) 0.9338(5) 0.2227(10) 0.0572(11) Uani 0.527(7) 1 d PD C 1
H11Z H 0.7079 0.9516 0.2594 0.069 Uiso 0.527(7) 1 calc PR C 1
H111 H 0.6929 0.9147 0.2099 0.069 Uiso 0.527(7) 1 calc PR C 1
C120 C 0.7888(16) 0.9495(4) 0.1347(10) 0.0572(11) Uani 0.527(7) 1 d PD C 1
H12A H 0.7237 0.9596 0.1014 0.069 Uiso 0.527(7) 1 calc PR C 1
H12B H 0.8417 0.9686 0.1494 0.069 Uiso 0.527(7) 1 calc PR C 1
C121 C 0.8212(15) 0.9032(4) -0.0086(11) 0.0572(11) Uani 0.527(7) 1 d PD C 1
H12C H 0.767 0.9158 -0.047 0.086 Uiso 0.527(7) 1 calc PR C 1
H12D H 0.7884 0.881 0.0096 0.086 Uiso 0.527(7) 1 calc PR C 1
H12E H 0.8907 0.8991 -0.0425 0.086 Uiso 0.527(7) 1 calc PR C 1
C122 C 0.8852(16) 0.9575(4) 0.0365(14) 0.0572(11) Uani 0.527(7) 1 d PD C 1
H12F H 0.8284 0.9662 -0.0065 0.086 Uiso 0.527(7) 1 calc PR C 1
H12G H 0.9573 0.9544 0.0055 0.086 Uiso 0.527(7) 1 calc PR C 1
H12H H 0.8949 0.9742 0.0861 0.086 Uiso 0.527(7) 1 calc PR C 1
C017 C 0.8719(18) 0.9411(5) 0.3531(12) 0.0572(11) Uani 0.473(7) 1 d PD C 2
H01G H 0.8027 0.944 0.3883 0.086 Uiso 0.473(7) 1 calc PR C 2
H01H H 0.9009 0.9638 0.3355 0.086 Uiso 0.473(7) 1 calc PR C 2
H01I H 0.9288 0.929 0.3901 0.086 Uiso 0.473(7) 1 calc PR C 2
C018 C 0.7825(16) 0.8879(4) 0.2962(15) 0.0572(11) Uani 0.473(7) 1 d PD C 2
H01J H 0.7057 0.8941 0.3145 0.086 Uiso 0.473(7) 1 calc PR C 2
H01K H 0.8213 0.8762 0.3464 0.086 Uiso 0.473(7) 1 calc PR C 2
H01L H 0.7789 0.8724 0.2436 0.086 Uiso 0.473(7) 1 calc PR C 2
C019 C 0.7763(16) 0.9463(4) 0.2155(11) 0.0572(11) Uani 0.473(7) 1 d PD C 2
H01M H 0.8216 0.9672 0.2023 0.069 Uiso 0.473(7) 1 calc PR C 2
H01N H 0.7088 0.9534 0.25 0.069 Uiso 0.473(7) 1 calc PR C 2
C020 C 0.7394(12) 0.9283(6) 0.1247(11) 0.0572(11) Uani 0.473(7) 1 d PD C 2
H02A H 0.7041 0.9055 0.1366 0.069 Uiso 0.473(7) 1 calc PR C 2
H02B H 0.6851 0.9429 0.0906 0.069 Uiso 0.473(7) 1 calc PR C 2
C021 C 0.7645(15) 0.8997(5) 0.0413(14) 0.0572(11) Uani 0.473(7) 1 d PD C 2
H02C H 0.7507 0.9033 -0.0235 0.086 Uiso 0.473(7) 1 calc PR C 2
H02D H 0.6939 0.9029 0.0745 0.086 Uiso 0.473(7) 1 calc PR C 2
H02E H 0.7925 0.876 0.0512 0.086 Uiso 0.473(7) 1 calc PR C 2
C022 C 0.8975(17) 0.9412(5) -0.0059(12) 0.0572(11) Uani 0.473(7) 1 d PD C 2
H02F H 0.8417 0.9568 -0.0335 0.086 Uiso 0.473(7) 1 calc PR C 2
H02G H 0.9198 0.9236 -0.0501 0.086 Uiso 0.473(7) 1 calc PR C 2
H02H H 0.964 0.9545 0.0132 0.086 Uiso 0.473(7) 1 calc PR C 2
C123 C 1.1435(16) 0.9274(5) 0.2668(11) 0.0763(14) Uani 0.639(10) 1 d PD C 1
H12I H 1.2127 0.9182 0.2946 0.114 Uiso 0.639(10) 1 calc PR C 1
H12J H 1.0787 0.9218 0.3051 0.114 Uiso 0.639(10) 1 calc PR C 1
H12K H 1.15 0.9526 0.2608 0.114 Uiso 0.639(10) 1 calc PR C 1
C124 C 1.1707(17) 0.9351(5) 0.1018(12) 0.0763(14) Uani 0.639(10) 1 d PD C 1
H12L H 1.1356 0.9291 0.0435 0.114 Uiso 0.639(10) 1 calc PR C 1
H12M H 1.2528 0.9324 0.0977 0.114 Uiso 0.639(10) 1 calc PR C 1
H12N H 1.1525 0.9591 0.1172 0.114 Uiso 0.639(10) 1 calc PR C 1
C125 C 1.1634(14) 0.8789(4) 0.1334(13) 0.0763(14) Uani 0.639(10) 1 d PD C 1
H12O H 1.247 0.8777 0.1335 0.092 Uiso 0.639(10) 1 calc PR C 1
H12P H 1.1362 0.8774 0.0699 0.092 Uiso 0.639(10) 1 calc PR C 1
C126 C 1.1129(11) 0.8475(4) 0.1914(13) 0.0763(14) Uani 0.639(10) 1 d PD C 1
H12Q H 1.1475 0.8252 0.1735 0.092 Uiso 0.639(10) 1 calc PR C 1
H12R H 1.1257 0.8512 0.2571 0.092 Uiso 0.639(10) 1 calc PR C 1
C127 C 0.9444(15) 0.8297(5) 0.2519(12) 0.0763(14) Uani 0.639(10) 1 d PD C 1
H12S H 0.9527 0.8444 0.3057 0.114 Uiso 0.639(10) 1 calc PR C 1
H12T H 0.9838 0.8077 0.2623 0.114 Uiso 0.639(10) 1 calc PR C 1
H12U H 0.8641 0.8252 0.2403 0.114 Uiso 0.639(10) 1 calc PR C 1
C128 C 0.9484(15) 0.8304(5) 0.0895(12) 0.0763(14) Uani 0.639(10) 1 d PD C 1
H12V H 0.9858 0.8079 0.082 0.114 Uiso 0.639(10) 1 calc PR C 1
H12W H 0.9607 0.8446 0.0354 0.114 Uiso 0.639(10) 1 calc PR C 1
H12X H 0.8672 0.8268 0.0977 0.114 Uiso 0.639(10) 1 calc PR C 1
C023 C 1.187(3) 0.9093(9) 0.2631(16) 0.0763(14) Uani 0.361(10) 1 d PD C 2
H02I H 1.2353 0.9297 0.2707 0.114 Uiso 0.361(10) 1 calc PR C 2
H02J H 1.2332 0.8883 0.265 0.114 Uiso 0.361(10) 1 calc PR C 2
H02K H 1.1314 0.9086 0.3121 0.114 Uiso 0.361(10) 1 calc PR C 2
C024 C 1.151(3) 0.9473(5) 0.136(2) 0.0763(14) Uani 0.361(10) 1 d PD C 2
H02L H 1.1203 0.9491 0.0746 0.114 Uiso 0.361(10) 1 calc PR C 2
H02M H 1.2333 0.951 0.1348 0.114 Uiso 0.361(10) 1 calc PR C 2
H02N H 1.1166 0.9649 0.1748 0.114 Uiso 0.361(10) 1 calc PR C 2
C025 C 1.1808(19) 0.8803(5) 0.192(2) 0.0763(14) Uani 0.361(10) 1 d PD C 2
H02O H 1.1904 0.8777 0.2585 0.092 Uiso 0.361(10) 1 calc PR C 2
H02P H 1.2569 0.8808 0.1648 0.092 Uiso 0.361(10) 1 calc PR C 2
C026 C 1.1124(14) 0.8483(6) 0.153(2) 0.0763(14) Uani 0.361(10) 1 d PD C 2
H02Q H 1.1238 0.8473 0.0868 0.092 Uiso 0.361(10) 1 calc PR C 2
H02R H 1.1452 0.8269 0.1793 0.092 Uiso 0.361(10) 1 calc PR C 2
C027 C 0.962(3) 0.8151(5) 0.208(2) 0.0763(14) Uani 0.361(10) 1 d PD C 2
H02S H 0.922 0.819 0.2645 0.114 Uiso 0.361(10) 1 calc PR C 2
H02T H 1.0294 0.801 0.2195 0.114 Uiso 0.361(10) 1 calc PR C 2
H02U H 0.9123 0.803 0.1647 0.114 Uiso 0.361(10) 1 calc PR C 2
C028 C 1.018(3) 0.8455(8) 0.0689(14) 0.0763(14) Uani 0.361(10) 1 d PD C 2
H02V H 0.9502 0.8371 0.0377 0.114 Uiso 0.361(10) 1 calc PR C 2
H02W H 1.0805 0.8292 0.0587 0.114 Uiso 0.361(10) 1 calc PR C 2
H02$ H 1.0387 0.8683 0.0453 0.114 Uiso 0.361(10) 1 calc PR C 2
N1 N 0.3656(6) 0.67530(17) 0.6701(5) 0.0420(18) Uani 1 1 d . . .
N2 N 0.3902(5) 0.67901(15) 0.8705(5) 0.0330(16) Uani 1 1 d . . .
N3 N 0.5415(6) 0.60859(16) 0.7650(5) 0.0420(18) Uani 1 1 d . . .
N4 N 0.6632(6) 0.67334(19) 0.7538(6) 0.050(2) Uani 1 1 d . . .
N5 N 0.5349(7) 0.69949(18) 0.2780(7) 0.062(2) Uani 1 1 d D . .
N6 N 0.3730(6) 0.64455(19) 0.2603(5) 0.0469(19) Uani 1 1 d . . .
N7 N 0.6520(5) 0.62535(16) 0.1605(5) 0.0385(17) Uani 1 1 d . . .
N8 N 0.6493(6) 0.61600(19) 0.3579(5) 0.050(2) Uani 1 1 d . . .
N9 N -0.0763(6) 0.94127(17) 0.6662(6) 0.047(2) Uani 1 1 d . . .
N10 N -0.1522(6) 0.87088(17) 0.6970(6) 0.053(2) Uani 1 1 d . . .
N11 N 0.1441(7) 0.8872(2) 0.7711(6) 0.063(2) Uani 1 1 d D . .
N12 N 0.1172(5) 0.87563(17) 0.5739(5) 0.0397(17) Uani 1 1 d . . .
N13 N 0.8468(6) 0.9206(2) 0.2713(5) 0.0572(11) Uani 1 1 d D . .
N14 N 0.8476(6) 0.9241(2) 0.0735(5) 0.0572(11) Uani 1 1 d D . .
N15 N 1.1264(8) 0.9114(2) 0.1741(7) 0.0763(14) Uani 1 1 d D . .
N16 N 0.9959(8) 0.8482(2) 0.1695(7) 0.0763(14) Uani 1 1 d D . .
O1 O 0.0544(5) 0.69354(15) 1.1578(4) 0.0508(15) Uani 1 1 d U . .
O2 O -0.1765(5) 0.79080(15) 0.9405(5) 0.0531(17) Uani 1 1 d U . .
O3 O 0.2247(5) 0.77908(15) 0.9543(4) 0.0483(15) Uani 1 1 d U . .
O4 O 0.0245(5) 0.66846(13) 0.8474(4) 0.0440(14) Uani 1 1 d U . .
O5 O 0.1281(5) 0.75577(15) 0.7843(4) 0.0400(14) Uani 1 1 d U . .
O6 O -0.1051(4) 0.56353(16) 0.6968(4) 0.0471(15) Uani 1 1 d . . .
O7 O -0.1418(5) 0.52837(14) 0.3948(4) 0.0416(15) Uani 1 1 d . . .
O8 O 0.2177(5) 0.51438(16) 0.5752(6) 0.0702(19) Uani 1 1 d U . .
O9 O -0.0009(6) 0.63516(15) 0.6205(5) 0.0623(17) Uani 1 1 d U . .
O10 O 0.1269(6) 0.55229(17) 0.3142(5) 0.0605(17) Uani 1 1 d U . .
O11 O 0.3729(5) 1.00602(14) 1.1651(4) 0.0428(15) Uani 1 1 d . . .
O12 O 0.2554(4) 1.01518(15) 0.8539(4) 0.0467(15) Uani 1 1 d . . .
O13 O 0.4492(5) 0.91185(14) 0.9985(4) 0.0463(14) Uani 1 1 d U . .
O14 O 0.6463(5) 1.05023(14) 0.9623(4) 0.0475(15) Uani 1 1 d U . .
O15 O 0.4488(5) 0.99643(18) 0.7529(4) 0.0568(15) Uani 1 1 d U . .
O16 O 0.3843(5) 0.80006(15) 0.6624(4) 0.0438(15) Uani 1 1 d . . .
O17 O 0.4855(6) 0.87938(14) 0.6033(5) 0.0528(18) Uani 1 1 d . . .
O18 O 0.2895(5) 0.77114(16) 0.4918(5) 0.0558(18) Uani 1 1 d . . .
O19 O 0.6850(5) 0.75881(15) 0.5108(4) 0.0495(16) Uani 1 1 d . . .
O20 O 0.4662(7) 0.85820(18) 0.2888(5) 0.072(2) Uani 1 1 d . . .
Sn1 Sn 0.00858(4) 0.733603(11) 0.97124(4) 0.02769(14) Uani 1 1 d . . .
Sn2 Sn 0.03448(4) 0.565927(12) 0.51445(4) 0.03024(14) Uani 1 1 d . . .
Sn3 Sn 0.46229(4) 0.991524(12) 0.96764(4) 0.02813(13) Uani 1 1 d . . .
Sn4 Sn 0.50411(4) 0.816047(11) 0.47562(4) 0.02946(14) Uani 1 1 d . . .
Li1 Li 0.4908(10) 0.6600(3) 0.7678(9) 0.030(3) Uani 1 1 d . . .
Li2 Li 0.5548(9) 0.6460(3) 0.2652(10) 0.028(3) Uani 1 1 d . A .
Li3 Li 0.0092(11) 0.8934(3) 0.6779(10) 0.036(3) Uani 1 1 d . B .
Li4 Li 0.9524(17) 0.9005(5) 0.1715(15) 0.0763(14) Uani 1 1 d . C .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.358(11) . ?
C1 O1 1.383(9) . ?
C1 Sn1 2.253(8) . ?
C2 C3 1.439(12) . ?
C2 H2 0.95 . ?
C3 C4 1.331(12) . ?
C3 H3 0.95 . ?
C4 O1 1.362(10) . ?
C4 H4 0.95 . ?
C5 C6 1.349(11) . ?
C5 O2 1.378(9) . ?
C5 Sn1 2.172(8) . ?
C6 C7 1.392(11) . ?
C6 H6 0.95 . ?
C7 C8 1.289(12) . ?
C7 H7 0.95 . ?
C8 O2 1.398(10) . ?
C8 H8 0.95 . ?
C9 C10 1.337(12) . ?
C9 O3 1.379(10) . ?
C9 Sn1 2.181(8) . ?
C10 C11 1.422(12) . ?
C10 H10 0.95 . ?
C11 C12 1.299(13) . ?
C11 H11 0.95 . ?
C12 O3 1.378(11) . ?
C12 H12 0.95 . ?
C13 C14 1.316(11) . ?
C13 O4 1.407(10) . ?
C13 Sn1 2.146(7) . ?
C14 C15 1.410(11) . ?
C14 H14 0.95 . ?
C15 C16 1.315(12) . ?
C15 H15 0.95 . ?
C16 O4 1.398(9) . ?
C16 H16 0.95 . ?
C17 C18 1.329(11) . ?
C17 O5 1.405(9) . ?
C17 Sn1 2.261(8) . ?
C18 C19 1.425(12) . ?
C18 H18 0.95 . ?
C19 C20 1.293(12) . ?
C19 H19 0.95 . ?
C20 O5 1.372(10) . ?
C20 H20 0.95 . ?
C21 C22 1.357(11) . ?
C21 O6 1.380(8) . ?
C21 Sn2 2.264(8) . ?
C22 C23 1.437(12) . ?
C22 H22 0.95 . ?
C23 C24 1.328(12) . ?
C23 H23 0.95 . ?
C24 O6 1.384(10) . ?
C24 H24 0.95 . ?
C25 C26 1.336(11) . ?
C25 O7 1.386(10) . ?
C25 Sn2 2.162(8) . ?
C26 C27 1.414(12) . ?
C26 H26 0.95 . ?
C27 C28 1.307(12) . ?
C27 H27 0.95 . ?
C28 O7 1.382(9) . ?
C28 H28 0.95 . ?
C29 C30 1.324(11) . ?
C29 O8 1.336(10) . ?
C29 Sn2 2.166(9) . ?
C30 C31 1.408(11) . ?
C30 H30 0.95 . ?
C31 C32 1.243(11) . ?
C31 H31 0.95 . ?
C32 O8 1.386(10) . ?
C32 H32 0.95 . ?
C33 C34 1.328(12) . ?
C33 O9 1.387(11) . ?
C33 Sn2 2.177(8) . ?
C34 C35 1.421(13) . ?
C34 H34 0.95 . ?
C35 C36 1.240(14) . ?
C35 H35 0.95 . ?
C36 O9 1.399(11) . ?
C36 H36 0.95 . ?
C37 C38 1.352(11) . ?
C37 O10 1.372(9) . ?
C37 Sn2 2.238(9) . ?
C38 C39 1.375(12) . ?
C38 H38 0.95 . ?
C39 C40 1.280(13) . ?
C39 H39 0.95 . ?
C40 O10 1.425(11) . ?
C40 H40 0.95 . ?
C41 C42 1.374(11) . ?
C41 O11 1.450(10) . ?
C41 Sn3 2.189(10) . ?
C42 C43 1.422(12) . ?
C42 H42 0.95 . ?
C43 C44 1.339(12) . ?
C43 H43 0.95 . ?
C44 O11 1.401(10) . ?
C44 H44 0.95 . ?
C45 C46 1.336(11) . ?
C45 O12 1.413(10) . ?
C45 Sn3 2.169(8) . ?
C46 C47 1.427(12) . ?
C46 H46 0.95 . ?
C47 C48 1.300(12) . ?
C47 H47 0.95 . ?
C48 O12 1.366(9) . ?
C48 H48 0.95 . ?
C49 C50 1.360(12) . ?
C49 O13 1.369(9) . ?
C49 Sn3 2.180(8) . ?
C50 C51 1.423(11) . ?
C50 H50 0.95 . ?
C51 C52 1.334(13) . ?
C51 H51 0.95 . ?
C52 O13 1.366(10) . ?
C52 H52 0.95 . ?
C53 C54 1.334(11) . ?
C53 O14 1.389(9) . ?
C53 Sn3 2.190(8) . ?
C54 C55 1.408(12) . ?
C54 H54 0.95 . ?
C55 C56 1.321(13) . ?
C55 H55 0.95 . ?
C56 O14 1.375(10) . ?
C56 H56 0.95 . ?
C57 O15 1.321(10) . ?
C57 C58 1.383(12) . ?
C57 Sn3 2.246(9) . ?
C58 C59 1.401(14) . ?
C58 H58 0.95 . ?
C59 C60 1.289(13) . ?
C59 H59 0.95 . ?
C60 O15 1.369(10) . ?
C60 H60 0.95 . ?
C61 C62 1.338(11) . ?
C61 O16 1.405(9) . ?
C61 Sn4 2.238(9) . ?
C62 C63 1.437(11) . ?
C62 H62 0.95 . ?
C63 C64 1.347(13) . ?
C63 H63 0.95 . ?
C64 O16 1.364(10) . ?
C64 H64 0.95 . ?
C65 C66 1.327(11) . ?
C65 O17 1.374(11) . ?
C65 Sn4 2.156(9) . ?
C66 C67 1.386(11) . ?
C66 H66 0.95 . ?
C67 C68 1.331(12) . ?
C67 H67 0.95 . ?
C68 O17 1.401(9) . ?
C68 H68 0.95 . ?
C69 C70 1.352(12) . ?
C69 O18 1.361(10) . ?
C69 Sn4 2.186(8) . ?
C70 C71 1.378(11) . ?
C70 H70 0.95 . ?
C71 C72 1.324(13) . ?
C71 H71 0.95 . ?
C72 O18 1.357(11) . ?
C72 H72 0.95 . ?
C73 C74 1.318(11) . ?
C73 O19 1.373(9) . ?
C73 Sn4 2.194(8) . ?
C74 C75 1.394(11) . ?
C74 H74 0.95 . ?
C75 C76 1.314(12) . ?
C75 H75 0.95 . ?
C76 O19 1.359(10) . ?
C76 H76 0.95 . ?
C77 C78 1.291(11) . ?
C77 O20 1.389(10) . ?
C77 Sn4 2.280(9) . ?
C78 C79 1.375(12) . ?
C78 H78 0.95 . ?
C79 C80 1.335(12) . ?
C79 H79 0.95 . ?
C80 O20 1.379(10) . ?
C80 H80 0.95 . ?
C81 N1 1.467(11) . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C82 N1 1.449(11) . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
C83 N1 1.468(10) . ?
C83 C84 1.524(12) . ?
C83 Li1 2.768(15) . ?
C83 H83A 0.99 . ?
C83 H83B 0.99 . ?
C84 N2 1.478(10) . ?
C84 Li1 2.770(15) . ?
C84 H84A 0.99 . ?
C84 H84B 0.99 . ?
C85 N2 1.457(10) . ?
C85 H85A 0.98 . ?
C85 H85B 0.98 . ?
C85 H85C 0.98 . ?
C86 N2 1.450(10) . ?
C86 H86A 0.98 . ?
C86 H86B 0.98 . ?
C86 H86C 0.98 . ?
C87 N3 1.484(11) . ?
C87 H87A 0.98 . ?
C87 H87B 0.98 . ?
C87 H87C 0.98 . ?
C88 N3 1.475(11) . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 0.98 . ?
C89 C90 1.476(14) . ?
C89 N3 1.481(12) . ?
C89 Li1 2.743(15) . ?
C89 H89A 0.99 . ?
C89 H89B 0.99 . ?
C90 N4 1.482(11) . ?
C90 H90A 0.99 . ?
C90 H90B 0.99 . ?
C91 N4 1.459(12) . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C92 N4 1.443(13) . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?
C93A N5 1.539(16) . ?
C93A H93A 0.98 . ?
C93A H93B 0.98 . ?
C93A H93C 0.98 . ?
C94A N5 1.429(16) . ?
C94A H94A 0.98 . ?
C94A H94B 0.98 . ?
C94A H94C 0.98 . ?
C93B N5 1.485(15) . ?
C93B H93D 0.98 . ?
C93B H93E 0.98 . ?
C93B H93F 0.98 . ?
C94B N5 1.487(17) . ?
C94B H94D 0.98 . ?
C94B H94E 0.98 . ?
C94B H94F 0.98 . ?
C95 C96 1.428(14) . ?
C95 N5 1.434(12) . ?
C95 H95A 0.99 . ?
C95 H95B 0.99 . ?
C96 N6 1.454(12) . ?
C96 H96A 0.99 . ?
C96 H96B 0.99 . ?
C97 N6 1.464(12) . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?
C98 N6 1.450(12) . ?
C98 H98A 0.98 . ?
C98 H98B 0.98 . ?
C98 H98C 0.98 . ?
C99 N7 1.493(10) . ?
C99 H99A 0.98 . ?
C99 H99B 0.98 . ?
C99 H99C 0.98 . ?
C100 N7 1.496(11) . ?
C100 H10A 0.98 . ?
C100 H10B 0.98 . ?
C100 H10C 0.98 . ?
C101 C102 1.451(13) . ?
C101 N7 1.457(10) . ?
C101 Li2 2.767(15) . ?
C101 H10D 0.99 . ?
C101 H10E 0.99 . ?
C102 N8 1.502(12) . ?
C102 Li2 2.775(14) . ?
C102 H10F 0.99 . ?
C102 H10G 0.99 . ?
C103 N8 1.481(11) . ?
C103 H10H 0.98 . ?
C103 H10I 0.98 . ?
C103 H10J 0.98 . ?
C104 N8 1.452(13) . ?
C104 H10K 0.98 . ?
C104 H10L 0.98 . ?
C104 H10M 0.98 . ?
C105 N9 1.445(11) . ?
C105 H10N 0.98 . ?
C105 H10O 0.98 . ?
C105 H10P 0.98 . ?
C106 N9 1.402(12) . ?
C106 H10Q 0.98 . ?
C106 H10R 0.98 . ?
C106 H10S 0.98 . ?
C107 C108 1.378(14) . ?
C107 N9 1.513(12) . ?
C107 H10T 0.99 . ?
C107 H10U 0.99 . ?
C108 N10 1.467(10) . ?
C108 H10V 0.99 . ?
C108 H10W 0.99 . ?
C109 N10 1.467(12) . ?
C109 H09A 0.98 . ?
C109 H09B 0.98 . ?
C109 H09C 0.98 . ?
C110 N10 1.485(12) . ?
C110 H11A 0.98 . ?
C110 H11B 0.98 . ?
C110 H11C 0.98 . ?
C111 N11 1.436(14) . ?
C111 H11D 0.98 . ?
C111 H11E 0.98 . ?
C111 H11F 0.98 . ?
C112 N11 1.509(15) . ?
C112 H11G 0.98 . ?
C112 H11H 0.98 . ?
C112 H11I 0.98 . ?
C011 N11 1.471(19) . ?
C011 H01A 0.98 . ?
C011 H01B 0.98 . ?
C011 H01C 0.98 . ?
C012 N11 1.475(19) . ?
C012 H01D 0.98 . ?
C012 H01E 0.98 . ?
C012 H01F 0.98 . ?
C113 N11 1.478(11) . ?
C113 C114 1.479(13) . ?
C113 H11J 0.99 . ?
C113 H11K 0.99 . ?
C114 N12 1.489(10) . ?
C114 Li3 2.780(15) . ?
C114 H11L 0.99 . ?
C114 H11M 0.99 . ?
C115 N12 1.445(10) . ?
C115 H11N 0.98 . ?
C115 H11O 0.98 . ?
C115 H11P 0.98 . ?
C116 N12 1.460(11) . ?
C116 H11Q 0.98 . ?
C116 H11R 0.98 . ?
C116 H11S 0.98 . ?
C117 N13 1.554(16) . ?
C117 H11T 0.98 . ?
C117 H11U 0.98 . ?
C117 H11V 0.98 . ?
C118 N13 1.481(15) . ?
C118 H11W 0.98 . ?
C118 H11X 0.98 . ?
C118 H11Y 0.98 . ?
C119 N13 1.472(13) . ?
C119 C120 1.521(17) . ?
C119 H11Z 0.99 . ?
C119 H111 0.99 . ?
C120 N14 1.506(13) . ?
C120 Li4 2.76(3) . ?
C120 H12A 0.99 . ?
C120 H12B 0.99 . ?
C121 N14 1.486(15) . ?
C121 H12C 0.98 . ?
C121 H12D 0.98 . ?
C121 H12E 0.98 . ?
C122 N14 1.469(15) . ?
C122 H12F 0.98 . ?
C122 H12G 0.98 . ?
C122 H12H 0.98 . ?
C017 N13 1.470(16) . ?
C017 H01G 0.98 . ?
C017 H01H 0.98 . ?
C017 H01I 0.98 . ?
C018 N13 1.520(16) . ?
C018 H01J 0.98 . ?
C018 H01K 0.98 . ?
C018 H01L 0.98 . ?
C019 N13 1.532(14) . ?
C019 C020 1.567(19) . ?
C019 H01M 0.99 . ?
C019 H01N 0.99 . ?
C020 N14 1.501(14) . ?
C020 H02A 0.99 . ?
C020 H02B 0.99 . ?
C021 N14 1.441(16) . ?
C021 H02C 0.98 . ?
C021 H02D 0.98 . ?
C021 H02E 0.98 . ?
C022 N14 1.471(16) . ?
C022 H02F 0.98 . ?
C022 H02G 0.98 . ?
C022 H02H 0.98 . ?
C123 N15 1.514(16) . ?
C123 H12I 0.98 . ?
C123 H12J 0.98 . ?
C123 H12K 0.98 . ?
C124 N15 1.502(15) . ?
C124 H12L 0.98 . ?
C124 H12M 0.98 . ?
C124 H12N 0.98 . ?
C125 N15 1.459(14) . ?
C125 C126 1.603(18) . ?
C125 Li4 2.70(2) . ?
C125 H12O 0.99 . ?
C125 H12P 0.99 . ?
C126 N16 1.420(14) . ?
C126 H12Q 0.99 . ?
C126 H12R 0.99 . ?
C127 N16 1.540(16) . ?
C127 H12S 0.98 . ?
C127 H12T 0.98 . ?
C127 H12U 0.98 . ?
C128 N16 1.472(16) . ?
C128 H12V 0.98 . ?
C128 H12W 0.98 . ?
C128 H12X 0.98 . ?
C023 N15 1.49(2) . ?
C023 H02I 0.98 . ?
C023 H02J 0.98 . ?
C023 H02K 0.98 . ?
C024 N15 1.525(19) . ?
C024 H02L 0.98 . ?
C024 H02M 0.98 . ?
C024 H02N 0.98 . ?
C025 N15 1.385(16) . ?
C025 C026 1.58(2) . ?
C025 H02O 0.99 . ?
C025 H02P 0.99 . ?
C026 N16 1.402(16) . ?
C026 Li4 2.78(3) . ?
C026 H02Q 0.99 . ?
C026 H02R 0.99 . ?
C027 N16 1.452(19) . ?
C027 H02S 0.98 . ?
C027 H02T 0.98 . ?
C027 H02U 0.98 . ?
C028 N16 1.51(2) . ?
C028 H02V 0.98 . ?
C028 H02W 0.98 . ?
C028 H02$ 0.98 . ?
N1 Li1 2.140(15) . ?
N2 Li1 2.070(14) . ?
N3 Li1 2.074(13) . ?
N4 Li1 2.116(14) . ?
N5 Li2 2.086(14) . ?
N6 Li2 2.153(13) . ?
N7 Li2 2.092(15) . ?
N8 Li2 2.107(14) . ?
N9 Li3 2.113(14) . ?
N10 Li3 2.119(15) . ?
N11 Li3 2.112(17) . ?
N12 Li3 2.121(14) . ?
N13 Li4 2.09(2) . ?
N14 Li4 2.11(2) . ?
N15 Li4 2.10(2) . ?
N16 Li4 2.08(2) . ?

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
C2 C1 O1 106.0(7) . . ?
C2 C1 Sn1 132.5(6) . . ?
O1 C1 Sn1 121.4(5) . . ?
C1 C2 C3 108.2(8) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
C4 C3 C2 106.8(8) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C3 C4 O1 108.8(8) . . ?
C3 C4 H4 125.6 . . ?
O1 C4 H4 125.6 . . ?
C6 C5 O2 107.5(7) . . ?
C6 C5 Sn1 129.7(6) . . ?
O2 C5 Sn1 122.8(6) . . ?
C5 C6 C7 108.3(8) . . ?
C5 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
C8 C7 C6 108.2(8) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
C7 C8 O2 109.8(8) . . ?
C7 C8 H8 125.1 . . ?
O2 C8 H8 125.1 . . ?
C10 C9 O3 107.8(7) . . ?
C10 C9 Sn1 131.8(6) . . ?
O3 C9 Sn1 120.3(6) . . ?
C9 C10 C11 108.5(8) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 H10 125.8 . . ?
C12 C11 C10 106.2(9) . . ?
C12 C11 H11 126.9 . . ?
C10 C11 H11 126.9 . . ?
C11 C12 O3 111.2(8) . . ?
C11 C12 H12 124.4 . . ?
O3 C12 H12 124.4 . . ?
C14 C13 O4 107.1(7) . . ?
C14 C13 Sn1 131.7(7) . . ?
O4 C13 Sn1 121.1(5) . . ?
C13 C14 C15 109.5(8) . . ?
C13 C14 H14 125.2 . . ?
C15 C14 H14 125.2 . . ?
C16 C15 C14 108.0(8) . . ?
C16 C15 H15 126 . . ?
C14 C15 H15 126 . . ?
C15 C16 O4 108.3(8) . . ?
C15 C16 H16 125.8 . . ?
O4 C16 H16 125.8 . . ?
C18 C17 O5 106.0(7) . . ?
C18 C17 Sn1 132.3(6) . . ?
O5 C17 Sn1 121.6(5) . . ?
C17 C18 C19 108.5(8) . . ?
C17 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
C20 C19 C18 108.3(8) . . ?
C20 C19 H19 125.8 . . ?
C18 C19 H19 125.8 . . ?
C19 C20 O5 108.8(8) . . ?
C19 C20 H20 125.6 . . ?
O5 C20 H20 125.6 . . ?
C22 C21 O6 107.8(7) . . ?
C22 C21 Sn2 133.1(6) . . ?
O6 C21 Sn2 119.0(6) . . ?
C21 C22 C23 107.1(8) . . ?
C21 C22 H22 126.4 . . ?
C23 C22 H22 126.4 . . ?
C24 C23 C22 107.8(8) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
C23 C24 O6 108.7(8) . . ?
C23 C24 H24 125.7 . . ?
O6 C24 H24 125.7 . . ?
C26 C25 O7 107.7(7) . . ?
C26 C25 Sn2 133.2(7) . . ?
O7 C25 Sn2 119.0(5) . . ?
C25 C26 C27 108.3(8) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 H26 125.9 . . ?
C28 C27 C26 107.4(8) . . ?
C28 C27 H27 126.3 . . ?
C26 C27 H27 126.3 . . ?
C27 C28 O7 109.8(8) . . ?
C27 C28 H28 125.1 . . ?
O7 C28 H28 125.1 . . ?
C30 C29 O8 105.3(8) . . ?
C30 C29 Sn2 134.0(6) . . ?
O8 C29 Sn2 120.7(6) . . ?
C29 C30 C31 111.2(8) . . ?
C29 C30 H30 124.4 . . ?
C31 C30 H30 124.4 . . ?
C32 C31 C30 104.0(8) . . ?
C32 C31 H31 128 . . ?
C30 C31 H31 128 . . ?
C31 C32 O8 112.4(8) . . ?
C31 C32 H32 123.8 . . ?
O8 C32 H32 123.8 . . ?
C34 C33 O9 109.4(8) . . ?
C34 C33 Sn2 129.2(7) . . ?
O9 C33 Sn2 121.1(6) . . ?
C33 C34 C35 106.1(9) . . ?
C33 C34 H34 127 . . ?
C35 C34 H34 127 . . ?
C36 C35 C34 108.7(9) . . ?
C36 C35 H35 125.6 . . ?
C34 C35 H35 125.6 . . ?
C35 C36 O9 111.7(9) . . ?
C35 C36 H36 124.1 . . ?
O9 C36 H36 124.1 . . ?
C38 C37 O10 105.9(8) . . ?
C38 C37 Sn2 130.4(6) . . ?
O10 C37 Sn2 123.3(6) . . ?
C37 C38 C39 109.9(8) . . ?
C37 C38 H38 125.1 . . ?
C39 C38 H38 125.1 . . ?
C40 C39 C38 108.8(10) . . ?
C40 C39 H39 125.6 . . ?
C38 C39 H39 125.6 . . ?
C39 C40 O10 108.4(9) . . ?
C39 C40 H40 125.8 . . ?
O10 C40 H40 125.8 . . ?
C42 C41 O11 102.5(8) . . ?
C42 C41 Sn3 137.8(7) . . ?
O11 C41 Sn3 119.1(5) . . ?
C41 C42 C43 113.0(8) . . ?
C41 C42 H42 123.5 . . ?
C43 C42 H42 123.5 . . ?
C44 C43 C42 105.6(8) . . ?
C44 C43 H43 127.2 . . ?
C42 C43 H43 127.2 . . ?
C43 C44 O11 110.1(8) . . ?
C43 C44 H44 125 . . ?
O11 C44 H44 125 . . ?
C46 C45 O12 107.1(7) . . ?
C46 C45 Sn3 134.9(7) . . ?
O12 C45 Sn3 117.9(5) . . ?
C45 C46 C47 107.9(9) . . ?
C45 C46 H46 126.1 . . ?
C47 C46 H46 126.1 . . ?
C48 C47 C46 107.6(8) . . ?
C48 C47 H47 126.2 . . ?
C46 C47 H47 126.2 . . ?
C47 C48 O12 110.5(8) . . ?
C47 C48 H48 124.8 . . ?
O12 C48 H48 124.8 . . ?
C50 C49 O13 109.1(7) . . ?
C50 C49 Sn3 129.7(6) . . ?
O13 C49 Sn3 120.9(6) . . ?
C49 C50 C51 106.7(8) . . ?
C49 C50 H50 126.6 . . ?
C51 C50 H50 126.6 . . ?
C52 C51 C50 106.7(8) . . ?
C52 C51 H51 126.6 . . ?
C50 C51 H51 126.6 . . ?
C51 C52 O13 110.5(8) . . ?
C51 C52 H52 124.7 . . ?
O13 C52 H52 124.7 . . ?
C54 C53 O14 107.3(7) . . ?
C54 C53 Sn3 131.4(6) . . ?
O14 C53 Sn3 121.3(6) . . ?
C53 C54 C55 108.9(8) . . ?
C53 C54 H54 125.6 . . ?
C55 C54 H54 125.6 . . ?
C56 C55 C54 106.9(9) . . ?
C56 C55 H55 126.5 . . ?
C54 C55 H55 126.5 . . ?
C55 C56 O14 109.6(8) . . ?
C55 C56 H56 125.2 . . ?
O14 C56 H56 125.2 . . ?
O15 C57 C58 104.5(8) . . ?
O15 C57 Sn3 123.8(6) . . ?
C58 C57 Sn3 131.6(7) . . ?
C57 C58 C59 109.6(10) . . ?
C57 C58 H58 125.2 . . ?
C59 C58 H58 125.2 . . ?
C60 C59 C58 105.3(9) . . ?
C60 C59 H59 127.3 . . ?
C58 C59 H59 127.3 . . ?
C59 C60 O15 110.4(9) . . ?
C59 C60 H60 124.8 . . ?
O15 C60 H60 124.8 . . ?
C62 C61 O16 106.6(7) . . ?
C62 C61 Sn4 132.9(6) . . ?
O16 C61 Sn4 119.3(5) . . ?
C61 C62 C63 109.6(7) . . ?
C61 C62 H62 125.2 . . ?
C63 C62 H62 125.2 . . ?
C64 C63 C62 105.5(8) . . ?
C64 C63 H63 127.3 . . ?
C62 C63 H63 127.3 . . ?
C63 C64 O16 110.0(8) . . ?
C63 C64 H64 125 . . ?
O16 C64 H64 125 . . ?
C66 C65 O17 107.4(8) . . ?
C66 C65 Sn4 131.7(8) . . ?
O17 C65 Sn4 121.0(6) . . ?
C65 C66 C67 110.0(8) . . ?
C65 C66 H66 125 . . ?
C67 C66 H66 125 . . ?
C68 C67 C66 107.2(8) . . ?
C68 C67 H67 126.4 . . ?
C66 C67 H67 126.4 . . ?
C67 C68 O17 108.0(8) . . ?
C67 C68 H68 126 . . ?
O17 C68 H68 126 . . ?
C70 C69 O18 108.7(7) . . ?
C70 C69 Sn4 132.2(7) . . ?
O18 C69 Sn4 119.1(6) . . ?
C69 C70 C71 107.7(8) . . ?
C69 C70 H70 126.2 . . ?
C71 C70 H70 126.2 . . ?
C72 C71 C70 106.8(8) . . ?
C72 C71 H71 126.6 . . ?
C70 C71 H71 126.6 . . ?
C71 C72 O18 110.9(8) . . ?
C71 C72 H72 124.6 . . ?
O18 C72 H72 124.6 . . ?
C74 C73 O19 108.9(7) . . ?
C74 C73 Sn4 131.1(6) . . ?
O19 C73 Sn4 120.0(6) . . ?
C73 C74 C75 108.2(8) . . ?
C73 C74 H74 125.9 . . ?
C75 C74 H74 125.9 . . ?
C76 C75 C74 106.5(8) . . ?
C76 C75 H75 126.7 . . ?
C74 C75 H75 126.7 . . ?
C75 C76 O19 110.6(8) . . ?
C75 C76 H76 124.7 . . ?
O19 C76 H76 124.7 . . ?
C78 C77 O20 105.8(8) . . ?
C78 C77 Sn4 132.5(7) . . ?
O20 C77 Sn4 121.4(7) . . ?
C77 C78 C79 111.8(8) . . ?
C77 C78 H78 124.1 . . ?
C79 C78 H78 124.1 . . ?
C80 C79 C78 106.9(8) . . ?
C80 C79 H79 126.5 . . ?
C78 C79 H79 126.5 . . ?
C79 C80 O20 107.0(8) . . ?
C79 C80 H80 126.5 . . ?
O20 C80 H80 126.5 . . ?
N1 C81 H81A 109.5 . . ?
N1 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N1 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N1 C82 H82A 109.5 . . ?
N1 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N1 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N1 C83 C84 112.2(7) . . ?
N1 C83 Li1 49.9(5) . . ?
C84 C83 Li1 74.1(5) . . ?
N1 C83 H83A 109.2 . . ?
C84 C83 H83A 109.2 . . ?
Li1 C83 H83A 93.6 . . ?
N1 C83 H83B 109.2 . . ?
C84 C83 H83B 109.2 . . ?
Li1 C83 H83B 155 . . ?
H83A C83 H83B 107.9 . . ?
N2 C84 C83 111.3(7) . . ?
N2 C84 Li1 47.1(5) . . ?
C83 C84 Li1 74.0(5) . . ?
N2 C84 H84A 109.4 . . ?
C83 C84 H84A 109.4 . . ?
Li1 C84 H84A 96.8 . . ?
N2 C84 H84B 109.4 . . ?
C83 C84 H84B 109.4 . . ?
Li1 C84 H84B 151.5 . . ?
H84A C84 H84B 108 . . ?
N2 C85 H85A 109.5 . . ?
N2 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N2 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N2 C86 H86A 109.5 . . ?
N2 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N2 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N3 C87 H87A 109.5 . . ?
N3 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
N3 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N3 C88 H88A 109.5 . . ?
N3 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N3 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 N3 112.3(8) . . ?
C90 C89 Li1 79.2(6) . . ?
N3 C89 Li1 48.2(5) . . ?
C90 C89 H89A 109.1 . . ?
N3 C89 H89A 109.1 . . ?
Li1 C89 H89A 156.2 . . ?
C90 C89 H89B 109.1 . . ?
N3 C89 H89B 109.1 . . ?
Li1 C89 H89B 89.3 . . ?
H89A C89 H89B 107.9 . . ?
C89 C90 N4 110.6(8) . . ?
C89 C90 H90A 109.5 . . ?
N4 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
N4 C90 H90B 109.5 . . ?
H90A C90 H90B 108.1 . . ?
N4 C91 H91A 109.5 . . ?
N4 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N4 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N4 C92 H92A 109.5 . . ?
N4 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N4 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N5 C93A H93A 109.5 . . ?
N5 C93A H93B 109.5 . . ?
H93A C93A H93B 109.5 . . ?
N5 C93A H93C 109.5 . . ?
H93A C93A H93C 109.5 . . ?
H93B C93A H93C 109.5 . . ?
N5 C94A H94A 109.5 . . ?
N5 C94A H94B 109.5 . . ?
H94A C94A H94B 109.5 . . ?
N5 C94A H94C 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
N5 C93B H93D 109.5 . . ?
N5 C93B H93E 109.5 . . ?
H93D C93B H93E 109.5 . . ?
N5 C93B H93F 109.5 . . ?
H93D C93B H93F 109.5 . . ?
H93E C93B H93F 109.5 . . ?
N5 C94B H94D 109.5 . . ?
N5 C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
N5 C94B H94F 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
C96 C95 N5 112.9(9) . . ?
C96 C95 H95A 109 . . ?
N5 C95 H95A 109 . . ?
C96 C95 H95B 109 . . ?
N5 C95 H95B 109 . . ?
H95A C95 H95B 107.8 . . ?
C95 C96 N6 116.0(9) . . ?
C95 C96 H96A 108.3 . . ?
N6 C96 H96A 108.3 . . ?
C95 C96 H96B 108.3 . . ?
N6 C96 H96B 108.3 . . ?
H96A C96 H96B 107.4 . . ?
N6 C97 H97A 109.5 . . ?
N6 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N6 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N6 C98 H98A 109.5 . . ?
N6 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N6 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N7 C99 H99A 109.5 . . ?
N7 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N7 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N7 C100 H10A 109.5 . . ?
N7 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
N7 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C102 C101 N7 111.7(8) . . ?
C102 C101 Li2 75.1(6) . . ?
N7 C101 Li2 47.9(5) . . ?
C102 C101 H10D 109.3 . . ?
N7 C101 H10D 109.3 . . ?
Li2 C101 H10D 153.5 . . ?
C102 C101 H10E 109.3 . . ?
N7 C101 H10E 109.3 . . ?
Li2 C101 H10E 94.3 . . ?
H10D C101 H10E 107.9 . . ?
C101 C102 N8 113.1(7) . . ?
C101 C102 Li2 74.5(5) . . ?
N8 C102 Li2 48.6(5) . . ?
C101 C102 H10F 109 . . ?
N8 C102 H10F 109 . . ?
Li2 C102 H10F 152.6 . . ?
C101 C102 H10G 109 . . ?
N8 C102 H10G 109 . . ?
Li2 C102 H10G 96 . . ?
H10F C102 H10G 107.8 . . ?
N8 C103 H10H 109.5 . . ?
N8 C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
N8 C103 H10J 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
N8 C104 H10K 109.5 . . ?
N8 C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
N8 C104 H10M 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
N9 C105 H10N 109.5 . . ?
N9 C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
N9 C105 H10P 109.5 . . ?
H10N C105 H10P 109.5 . . ?
H10O C105 H10P 109.5 . . ?
N9 C106 H10Q 109.5 . . ?
N9 C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
N9 C106 H10S 109.5 . . ?
H10Q C106 H10S 109.5 . . ?
H10R C106 H10S 109.5 . . ?
C108 C107 N9 113.6(9) . . ?
C108 C107 H10T 108.8 . . ?
N9 C107 H10T 108.8 . . ?
C108 C107 H10U 108.8 . . ?
N9 C107 H10U 108.8 . . ?
H10T C107 H10U 107.7 . . ?
C107 C108 N10 115.1(10) . . ?
C107 C108 H10V 108.5 . . ?
N10 C108 H10V 108.5 . . ?
C107 C108 H10W 108.5 . . ?
N10 C108 H10W 108.5 . . ?
H10V C108 H10W 107.5 . . ?
N10 C109 H09A 109.5 . . ?
N10 C109 H09B 109.5 . . ?
H09A C109 H09B 109.5 . . ?
N10 C109 H09C 109.5 . . ?
H09A C109 H09C 109.5 . . ?
H09B C109 H09C 109.5 . . ?
N10 C110 H11A 109.5 . . ?
N10 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
N10 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N11 C111 H11D 109.5 . . ?
N11 C111 H11E 109.5 . . ?
N11 C111 H11F 109.5 . . ?
N11 C112 H11G 109.5 . . ?
N11 C112 H11H 109.5 . . ?
N11 C112 H11I 109.5 . . ?
N11 C011 H01A 109.5 . . ?
N11 C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
N11 C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
N11 C012 H01D 109.5 . . ?
N11 C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
N11 C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
N11 C113 C114 113.6(8) . . ?
N11 C113 H11J 108.8 . . ?
C114 C113 H11J 108.8 . . ?
N11 C113 H11K 108.8 . . ?
C114 C113 H11K 108.8 . . ?
H11J C113 H11K 107.7 . . ?
C113 C114 N12 112.6(7) . . ?
C113 C114 Li3 75.9(6) . . ?
N12 C114 Li3 48.8(5) . . ?
C113 C114 H11L 109.1 . . ?
N12 C114 H11L 109.1 . . ?
Li3 C114 H11L 92.9 . . ?
C113 C114 H11M 109.1 . . ?
N12 C114 H11M 109.1 . . ?
Li3 C114 H11M 154.8 . . ?
H11L C114 H11M 107.8 . . ?
N12 C115 H11N 109.5 . . ?
N12 C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
N12 C115 H11P 109.5 . . ?
H11N C115 H11P 109.5 . . ?
H11O C115 H11P 109.5 . . ?
N12 C116 H11Q 109.5 . . ?
N12 C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
N12 C116 H11S 109.5 . . ?
H11Q C116 H11S 109.5 . . ?
H11R C116 H11S 109.5 . . ?
N13 C117 H11T 109.5 . . ?
N13 C117 H11U 109.5 . . ?
N13 C117 H11V 109.5 . . ?
N13 C118 H11W 109.5 . . ?
N13 C118 H11X 109.5 . . ?
N13 C118 H11Y 109.5 . . ?
N13 C119 C120 106.6(11) . . ?
N13 C119 H11Z 110.4 . . ?
C120 C119 H11Z 110.4 . . ?
N13 C119 H111 110.4 . . ?
C120 C119 H111 110.4 . . ?
H11Z C119 H111 108.6 . . ?
N14 C120 C119 114.2(12) . . ?
N14 C120 Li4 49.1(7) . . ?
C119 C120 Li4 78.1(9) . . ?
N14 C120 H12A 108.7 . . ?
C119 C120 H12A 108.7 . . ?
Li4 C120 H12A 155.5 . . ?
N14 C120 H12B 108.7 . . ?
C119 C120 H12B 108.7 . . ?
Li4 C120 H12B 91.5 . . ?
H12A C120 H12B 107.6 . . ?
N14 C121 H12C 109.5 . . ?
N14 C121 H12D 109.5 . . ?
N14 C121 H12E 109.5 . . ?
N14 C122 H12F 109.5 . . ?
N14 C122 H12G 109.5 . . ?
N14 C122 H12H 109.5 . . ?
N13 C017 H01G 109.5 . . ?
N13 C017 H01H 109.5 . . ?
H01G C017 H01H 109.5 . . ?
N13 C017 H01I 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
N13 C018 H01J 109.5 . . ?
N13 C018 H01K 109.5 . . ?
H01J C018 H01K 109.5 . . ?
N13 C018 H01L 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
N13 C019 C020 108.6(12) . . ?
N13 C019 H01M 110 . . ?
C020 C019 H01M 110 . . ?
N13 C019 H01N 110 . . ?
C020 C019 H01N 110 . . ?
H01M C019 H01N 108.3 . . ?
N14 C020 C019 104.2(12) . . ?
N14 C020 H02A 110.9 . . ?
C019 C020 H02A 110.9 . . ?
N14 C020 H02B 110.9 . . ?
C019 C020 H02B 110.9 . . ?
H02A C020 H02B 108.9 . . ?
N14 C021 H02C 109.5 . . ?
N14 C021 H02D 109.5 . . ?
H02C C021 H02D 109.5 . . ?
N14 C021 H02E 109.5 . . ?
H02C C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
N14 C022 H02F 109.5 . . ?
N14 C022 H02G 109.5 . . ?
H02F C022 H02G 109.5 . . ?
N14 C022 H02H 109.5 . . ?
H02F C022 H02H 109.5 . . ?
H02G C022 H02H 109.5 . . ?
N15 C123 H12I 109.5 . . ?
N15 C123 H12J 109.5 . . ?
N15 C123 H12K 109.5 . . ?
N15 C124 H12L 109.5 . . ?
N15 C124 H12M 109.5 . . ?
N15 C124 H12N 109.5 . . ?
N15 C125 C126 108.4(12) . . ?
N15 C125 Li4 50.7(8) . . ?
C126 C125 Li4 76.8(9) . . ?
N15 C125 H12O 110 . . ?
C126 C125 H12O 110 . . ?
Li4 C125 H12O 160.2 . . ?
N15 C125 H12P 110 . . ?
C126 C125 H12P 110 . . ?
Li4 C125 H12P 85.5 . . ?
H12O C125 H12P 108.4 . . ?
N16 C126 C125 103.4(12) . . ?
N16 C126 H12Q 111.1 . . ?
C125 C126 H12Q 111.1 . . ?
N16 C126 H12R 111.1 . . ?
C125 C126 H12R 111.1 . . ?
H12Q C126 H12R 109 . . ?
N16 C127 H12S 109.5 . . ?
N16 C127 H12T 109.5 . . ?
N16 C127 H12U 109.5 . . ?
N16 C128 H12V 109.5 . . ?
N16 C128 H12W 109.5 . . ?
N16 C128 H12X 109.5 . . ?
N15 C023 H02I 109.5 . . ?
N15 C023 H02J 109.5 . . ?
H02I C023 H02J 109.5 . . ?
N15 C023 H02K 109.5 . . ?
H02I C023 H02K 109.5 . . ?
H02J C023 H02K 109.5 . . ?
N15 C024 H02L 109.5 . . ?
N15 C024 H02M 109.5 . . ?
H02L C024 H02M 109.5 . . ?
N15 C024 H02N 109.5 . . ?
H02L C024 H02N 109.5 . . ?
H02M C024 H02N 109.5 . . ?
N15 C025 C026 111.8(17) . . ?
N15 C025 H02O 109.3 . . ?
C026 C025 H02O 109.3 . . ?
N15 C025 H02P 109.3 . . ?
C026 C025 H02P 109.3 . . ?
H02O C025 H02P 107.9 . . ?
N16 C026 C025 116.1(16) . . ?
N16 C026 Li4 46.7(9) . . ?
C025 C026 Li4 75.2(11) . . ?
N16 C026 H02Q 108.3 . . ?
C025 C026 H02Q 108.3 . . ?
Li4 C026 H02Q 102.8 . . ?
N16 C026 H02R 108.3 . . ?
C025 C026 H02R 108.3 . . ?
Li4 C026 H02R 146.3 . . ?
H02Q C026 H02R 107.4 . . ?
N16 C027 H02S 109.5 . . ?
N16 C027 H02T 109.5 . . ?
H02S C027 H02T 109.5 . . ?
N16 C027 H02U 109.5 . . ?
H02S C027 H02U 109.5 . . ?
H02T C027 H02U 109.5 . . ?
N16 C028 H02V 109.5 . . ?
N16 C028 H02W 109.5 . . ?
H02V C028 H02W 109.5 . . ?
N16 C028 H02$ 109.5 . . ?
H02V C028 H02$ 109.5 . . ?
H02W C028 H02$ 109.5 . . ?
C82 N1 C81 107.1(8) . . ?
C82 N1 C83 110.3(7) . . ?
C81 N1 C83 110.0(7) . . ?
C82 N1 Li1 111.7(7) . . ?
C81 N1 Li1 118.9(6) . . ?
C83 N1 Li1 98.5(6) . . ?
C86 N2 C85 108.7(7) . . ?
C86 N2 C84 106.9(6) . . ?
C85 N2 C84 110.3(7) . . ?
C86 N2 Li1 119.9(7) . . ?
C85 N2 Li1 109.2(6) . . ?
C84 N2 Li1 101.3(6) . . ?
C88 N3 C89 109.7(8) . . ?
C88 N3 C87 108.3(7) . . ?
C89 N3 C87 110.4(7) . . ?
C88 N3 Li1 118.5(7) . . ?
C89 N3 Li1 99.6(6) . . ?
C87 N3 Li1 109.9(6) . . ?
C92 N4 C91 110.7(9) . . ?
C92 N4 C90 108.4(9) . . ?
C91 N4 C90 108.9(8) . . ?
C92 N4 Li1 114.8(7) . . ?
C91 N4 Li1 109.9(7) . . ?
C90 N4 Li1 103.9(6) . . ?
C94A N5 C95 120.7(12) . . ?
C94A N5 C93B 66.1(12) . . ?
C95 N5 C93B 121.0(11) . . ?
C94A N5 C94B 33.8(9) . . ?
C95 N5 C94B 101.2(12) . . ?
C93B N5 C94B 99.8(12) . . ?
C94A N5 C93A 101.8(12) . . ?
C95 N5 C93A 95.8(11) . . ?
C93B N5 C93A 36.7(9) . . ?
C94B N5 C93A 134.2(12) . . ?
C94A N5 Li2 119.1(10) . . ?
C95 N5 Li2 105.2(7) . . ?
C93B N5 Li2 121.5(9) . . ?
C94B N5 Li2 104.5(10) . . ?
C93A N5 Li2 111.6(9) . . ?
C98 N6 C96 110.6(9) . . ?
C98 N6 C97 110.2(8) . . ?
C96 N6 C97 110.0(9) . . ?
C98 N6 Li2 114.3(7) . . ?
C96 N6 Li2 101.9(6) . . ?
C97 N6 Li2 109.6(7) . . ?
C101 N7 C99 109.7(7) . . ?
C101 N7 C100 108.4(7) . . ?
C99 N7 C100 107.9(7) . . ?
C101 N7 Li2 100.9(7) . . ?
C99 N7 Li2 111.2(6) . . ?
C100 N7 Li2 118.3(6) . . ?
C104 N8 C103 106.0(8) . . ?
C104 N8 C102 112.9(8) . . ?
C103 N8 C102 107.2(7) . . ?
C104 N8 Li2 111.7(7) . . ?
C103 N8 Li2 119.9(6) . . ?
C102 N8 Li2 99.1(7) . . ?
C106 N9 C105 109.7(8) . . ?
C106 N9 C107 113.4(9) . . ?
C105 N9 C107 104.9(8) . . ?
C106 N9 Li3 107.8(7) . . ?
C105 N9 Li3 119.2(7) . . ?
C107 N9 Li3 101.7(6) . . ?
C109 N10 C108 108.5(8) . . ?
C109 N10 C110 105.6(7) . . ?
C108 N10 C110 112.4(9) . . ?
C109 N10 Li3 120.0(8) . . ?
C108 N10 Li3 101.9(6) . . ?
C110 N10 Li3 108.6(7) . . ?
C111 N11 C011 21.6(15) . . ?
C111 N11 C012 84.9(18) . . ?
C011 N11 C012 106.1(16) . . ?
C111 N11 C113 112.9(12) . . ?
C011 N11 C113 100(2) . . ?
C012 N11 C113 111.6(17) . . ?
C111 N11 C112 107.0(10) . . ?
C011 N11 C112 128.3(17) . . ?
C012 N11 C112 22.3(17) . . ?
C113 N11 C112 104.9(10) . . ?
C111 N11 Li3 126.0(10) . . ?
C011 N11 Li3 115.8(18) . . ?
C012 N11 Li3 119(2) . . ?
C113 N11 Li3 101.8(6) . . ?
C112 N11 Li3 102.1(12) . . ?
C115 N12 C116 107.7(8) . . ?
C115 N12 C114 111.3(7) . . ?
C116 N12 C114 105.9(7) . . ?
C115 N12 Li3 110.7(6) . . ?
C116 N12 Li3 121.5(7) . . ?
C114 N12 Li3 99.3(6) . . ?
C017 N13 C119 111.7(12) . . ?
C017 N13 C118 72.8(12) . . ?
C119 N13 C118 106.4(11) . . ?
C017 N13 C018 110.2(12) . . ?
C119 N13 C018 90.1(12) . . ?
C118 N13 C018 37.5(9) . . ?
C017 N13 C019 101.4(11) . . ?
C119 N13 C019 23.2(10) . . ?
C118 N13 C019 124.6(12) . . ?
C018 N13 C019 113.3(13) . . ?
C017 N13 C117 33.2(8) . . ?
C119 N13 C117 115.5(12) . . ?
C118 N13 C117 103.2(11) . . ?
C018 N13 C117 139.9(13) . . ?
C019 N13 C117 95.2(11) . . ?
C017 N13 Li4 131.4(11) . . ?
C119 N13 Li4 105.6(9) . . ?
C118 N13 Li4 124.7(10) . . ?
C018 N13 Li4 99.5(11) . . ?
C019 N13 Li4 100.8(10) . . ?
C117 N13 Li4 102.1(10) . . ?
C021 N14 C122 131.4(14) . . ?
C021 N14 C022 108.0(13) . . ?
C122 N14 C022 35.7(9) . . ?
C021 N14 C121 40.3(9) . . ?
C122 N14 C121 103.7(12) . . ?
C022 N14 C121 71.2(12) . . ?
C021 N14 C020 69.7(11) . . ?
C122 N14 C020 110.8(12) . . ?
C022 N14 C020 134.7(13) . . ?
C121 N14 C020 107.1(11) . . ?
C021 N14 C120 107.8(12) . . ?
C122 N14 C120 78.2(10) . . ?
C022 N14 C120 112.2(11) . . ?
C121 N14 C120 138.3(12) . . ?
C020 N14 C120 39.5(9) . . ?
C021 N14 Li4 109.7(11) . . ?
C122 N14 Li4 117.2(11) . . ?
C022 N14 Li4 120.2(11) . . ?
C121 N14 Li4 116.2(10) . . ?
C020 N14 Li4 101.5(10) . . ?
C120 N14 Li4 98.2(10) . . ?
C025 N15 C125 36.4(14) . . ?
C025 N15 C023 64.3(18) . . ?
C125 N15 C023 100.0(17) . . ?
C025 N15 C124 119.9(18) . . ?
C125 N15 C124 97.1(11) . . ?
C023 N15 C124 119.4(18) . . ?
C025 N15 C123 97.0(17) . . ?
C125 N15 C123 133.2(14) . . ?
C023 N15 C123 33.5(12) . . ?
C124 N15 C123 110.4(12) . . ?
C025 N15 C024 140.0(19) . . ?
C125 N15 C024 124.8(15) . . ?
C023 N15 C024 106(2) . . ?
C124 N15 C024 27.9(11) . . ?
C123 N15 C024 86.3(16) . . ?
C025 N15 Li4 106.5(12) . . ?
C125 N15 Li4 96.8(10) . . ?
C023 N15 Li4 117.8(16) . . ?
C124 N15 Li4 117.2(12) . . ?
C123 N15 Li4 102.7(11) . . ?
C024 N15 Li4 111.6(16) . . ?
C026 N16 C126 23.1(16) . . ?
C026 N16 C027 110.1(18) . . ?
C126 N16 C027 99.6(15) . . ?
C026 N16 C128 103.4(15) . . ?
C126 N16 C128 122.5(13) . . ?
C027 N16 C128 78.3(15) . . ?
C026 N16 C028 69.5(18) . . ?
C126 N16 C028 92.4(16) . . ?
C027 N16 C028 111.8(17) . . ?
C128 N16 C028 41.5(11) . . ?
C026 N16 C127 122.2(18) . . ?
C126 N16 C127 101.8(12) . . ?
C027 N16 C127 34.4(11) . . ?
C128 N16 C127 105.5(12) . . ?
C028 N16 C127 144.8(16) . . ?
C026 N16 Li4 104.1(12) . . ?
C126 N16 Li4 104.8(10) . . ?
C027 N16 Li4 141.0(15) . . ?
C128 N16 Li4 111.8(11) . . ?
C028 N16 Li4 97.2(15) . . ?
C127 N16 Li4 109.7(10) . . ?
C4 O1 C1 110.1(7) . . ?
C5 O2 C8 106.2(7) . . ?
C12 O3 C9 106.4(7) . . ?
C16 O4 C13 107.1(6) . . ?
C20 O5 C17 108.4(7) . . ?
C21 O6 C24 108.5(7) . . ?
C28 O7 C25 106.9(7) . . ?
C29 O8 C32 107.0(7) . . ?
C33 O9 C36 103.8(8) . . ?
C37 O10 C40 107.0(8) . . ?
C44 O11 C41 108.8(7) . . ?
C48 O12 C45 106.8(7) . . ?
C52 O13 C49 106.9(7) . . ?
C56 O14 C53 107.3(7) . . ?
C57 O15 C60 110.2(7) . . ?
C64 O16 C61 108.3(7) . . ?
C65 O17 C68 107.3(7) . . ?
C72 O18 C69 105.9(7) . . ?
C76 O19 C73 105.8(7) . . ?
C80 O20 C77 108.4(7) . . ?
C13 Sn1 C5 116.6(3) . . ?
C13 Sn1 C9 119.6(3) . . ?
C5 Sn1 C9 123.3(3) . . ?
C13 Sn1 C1 88.3(3) . . ?
C5 Sn1 C1 87.9(3) . . ?
C9 Sn1 C1 86.9(3) . . ?
C13 Sn1 C17 94.1(3) . . ?
C5 Sn1 C17 88.9(3) . . ?
C9 Sn1 C17 94.1(3) . . ?
C1 Sn1 C17 176.6(3) . . ?
C25 Sn2 C29 120.3(3) . . ?
C25 Sn2 C33 123.2(3) . . ?
C29 Sn2 C33 116.5(3) . . ?
C25 Sn2 C37 90.0(3) . . ?
C29 Sn2 C37 91.4(3) . . ?
C33 Sn2 C37 90.8(3) . . ?
C25 Sn2 C21 86.5(3) . . ?
C29 Sn2 C21 89.6(3) . . ?
C33 Sn2 C21 91.8(3) . . ?
C37 Sn2 C21 176.4(3) . . ?
C45 Sn3 C49 114.0(3) . . ?
C45 Sn3 C41 93.1(3) . . ?
C49 Sn3 C41 91.1(3) . . ?
C45 Sn3 C53 122.7(3) . . ?
C49 Sn3 C53 123.3(3) . . ?
C41 Sn3 C53 84.9(3) . . ?
C45 Sn3 C57 93.7(3) . . ?
C49 Sn3 C57 87.1(3) . . ?
C41 Sn3 C57 173.1(3) . . ?
C53 Sn3 C57 90.5(3) . . ?
C65 Sn4 C69 120.3(3) . . ?
C65 Sn4 C73 116.6(3) . . ?
C69 Sn4 C73 122.8(3) . . ?
C65 Sn4 C61 92.6(3) . . ?
C69 Sn4 C61 93.9(3) . . ?
C73 Sn4 C61 88.9(3) . . ?
C65 Sn4 C77 90.3(4) . . ?
C69 Sn4 C77 87.0(3) . . ?
C73 Sn4 C77 87.2(3) . . ?
C61 Sn4 C77 176.0(3) . . ?
N2 Li1 N3 121.5(7) . . ?
N2 Li1 N4 123.1(6) . . ?
N3 Li1 N4 87.2(5) . . ?
N2 Li1 N1 89.8(5) . . ?
N3 Li1 N1 116.7(6) . . ?
N4 Li1 N1 122.0(7) . . ?
N2 Li1 C89 147.6(7) . . ?
N3 Li1 C89 32.2(3) . . ?
N4 Li1 C89 58.4(4) . . ?
N1 Li1 C89 117.5(6) . . ?
N2 Li1 C83 59.6(4) . . ?
N3 Li1 C83 122.6(6) . . ?
N4 Li1 C83 145.1(6) . . ?
N1 Li1 C83 31.6(3) . . ?
C89 Li1 C83 141.0(6) . . ?
N2 Li1 C84 31.5(3) . . ?
N3 Li1 C84 139.1(6) . . ?
N4 Li1 C84 131.3(6) . . ?
N1 Li1 C84 59.1(4) . . ?
C89 Li1 C84 170.3(6) . . ?
C83 Li1 C84 31.9(3) . . ?
N5 Li2 N7 120.5(6) . . ?
N5 Li2 N8 123.1(7) . . ?
N7 Li2 N8 88.7(5) . . ?
N5 Li2 N6 85.1(5) . . ?
N7 Li2 N6 121.4(7) . . ?
N8 Li2 N6 122.1(6) . . ?
N5 Li2 C101 127.3(6) . . ?
N7 Li2 C101 31.1(3) . . ?
N8 Li2 C101 58.9(4) . . ?
N6 Li2 C101 143.0(6) . . ?
N5 Li2 C102 142.7(6) . . ?
N7 Li2 C102 57.2(4) . . ?
N8 Li2 C102 32.3(3) . . ?
N6 Li2 C102 129.8(6) . . ?
C101 Li2 C102 30.4(3) . . ?
N11 Li3 N9 120.7(7) . . ?
N11 Li3 N10 122.9(8) . . ?
N9 Li3 N10 86.5(5) . . ?
N11 Li3 N12 88.7(6) . . ?
N9 Li3 N12 121.0(7) . . ?
N10 Li3 N12 120.9(7) . . ?
N11 Li3 C114 58.9(4) . . ?
N9 Li3 C114 144.1(7) . . ?
N10 Li3 C114 125.5(6) . . ?
N12 Li3 C114 31.9(3) . . ?
N16 Li4 N13 121.3(10) . . ?
N16 Li4 N15 87.3(8) . . ?
N13 Li4 N15 120.3(11) . . ?
N16 Li4 N14 123.7(11) . . ?
N13 Li4 N14 88.3(8) . . ?
N15 Li4 N14 119.8(10) . . ?
N16 Li4 C125 57.9(6) . . ?
N13 Li4 C125 145.3(11) . . ?
N15 Li4 C125 32.5(5) . . ?
N14 Li4 C125 122.1(10) . . ?
N16 Li4 C120 146.6(11) . . ?
N13 Li4 C120 57.4(6) . . ?
N15 Li4 C120 123.5(10) . . ?
N14 Li4 C120 32.7(5) . . ?
C125 Li4 C120 145.1(10) . . ?
N16 Li4 C026 29.3(5) . . ?
N13 Li4 C026 138.6(12) . . ?
N15 Li4 C026 58.6(6) . . ?
N14 Li4 C026 130.2(12) . . ?
C125 Li4 C026 28.7(6) . . ?
C120 Li4 C026 162.9(12) . . ?
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x2334
_database_code_depnum_ccdc_archive 'CCDC 1536227'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_date             2016-09-12T10:05:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C72 H78 K2 O12 Sn, C64 H62 K2 O10 Sn'
_chemical_formula_sum            'C136 H140 K4 O22 Sn2'
_chemical_formula_weight         2520.26

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3438(4)
_cell_length_b                   16.2908(6)
_cell_length_c                   17.5765(7)
_cell_angle_alpha                99.033(3)
_cell_angle_beta                 93.473(3)
_cell_angle_gamma                109.331(3)
_cell_volume                     3004.84(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6350
_cell_measurement_theta_min      2.696
_cell_measurement_theta_max      25.622

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.625
_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_absorpt_correction_T_min  0.92876
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0052467
_diffrn_orient_matrix_ub_12      -0.0126705
_diffrn_orient_matrix_ub_13      0.0365125
_diffrn_orient_matrix_ub_21      0.0647397
_diffrn_orient_matrix_ub_22      0.0264826
_diffrn_orient_matrix_ub_23      0.006421
_diffrn_orient_matrix_ub_31      -0.0153964
_diffrn_orient_matrix_ub_32      0.0366761
_diffrn_orient_matrix_ub_33      0.0178888
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_number            23588
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             12285
_reflns_number_gt                8604
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_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.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.7581P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12285
_refine_ls_number_parameters     931
_refine_ls_number_restraints     784
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.072

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
K K 0.2009 0.2494 '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_
_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 0.4675(3) 0.5257(2) 0.12673(19) 0.0289(8) Uani 1 1 d . A .
C2 C 0.5179(4) 0.5969(2) 0.1836(2) 0.0358(9) Uani 1 1 d . . .
H2 H 0.5877 0.6478 0.1805 0.043 Uiso 1 1 calc R . .
C3 C 0.4501(4) 0.5847(2) 0.25030(19) 0.0341(8) Uani 1 1 d . . .
C4 C 0.3583(4) 0.5024(3) 0.2287(2) 0.0388(9) Uani 1 1 d . A .
C5 C 0.2721(5) 0.4650(3) 0.2765(3) 0.0623(13) Uani 1 1 d . . .
H5 H 0.2102 0.4078 0.2604 0.075 Uiso 1 1 calc R . .
C6 C 0.2803(5) 0.5150(3) 0.3493(3) 0.0636(13) Uani 1 1 d . . .
H6 H 0.2229 0.4915 0.3841 0.076 Uiso 1 1 calc R . .
C7 C 0.3695(5) 0.5975(3) 0.3720(2) 0.0563(12) Uani 1 1 d . . .
H7 H 0.3721 0.6302 0.4222 0.068 Uiso 1 1 calc R . .
C8 C 0.4559(4) 0.6344(3) 0.3236(2) 0.0483(11) Uani 1 1 d . . .
H8 H 0.5173 0.6918 0.3399 0.058 Uiso 1 1 calc R . .
C9 C 0.6584(3) 0.4504(2) 0.02775(18) 0.0265(7) Uani 1 1 d . A .
C10 C 0.7561(3) 0.4450(2) -0.0089(2) 0.0339(8) Uani 1 1 d . . .
H10 H 0.7725 0.4615 -0.0578 0.041 Uiso 1 1 calc R . .
C11 C 0.8329(4) 0.4109(2) 0.0359(2) 0.0324(8) Uani 1 1 d . . .
C12 C 0.7716(4) 0.3944(3) 0.0998(2) 0.0393(9) Uani 1 1 d . A .
C13 C 0.8135(5) 0.3593(4) 0.1582(3) 0.0674(15) Uani 1 1 d . . .
H13 H 0.7687 0.3479 0.2016 0.081 Uiso 1 1 calc R . .
C14 C 0.9228(5) 0.3416(3) 0.1507(3) 0.0637(14) Uani 1 1 d . . .
H14 H 0.9541 0.3168 0.1893 0.076 Uiso 1 1 calc R . .
C15 C 0.9878(4) 0.3590(3) 0.0881(3) 0.0544(12) Uani 1 1 d . . .
H15 H 1.0642 0.3474 0.0848 0.065 Uiso 1 1 calc R . .
C16 C 0.9439(4) 0.3930(3) 0.0306(3) 0.0499(11) Uani 1 1 d . . .
H16 H 0.989 0.4042 -0.0127 0.06 Uiso 1 1 calc R . .
C17 C 0.3613(3) 0.3598(2) -0.01995(19) 0.0316(8) Uani 1 1 d DU . .
O3 O 0.3965(11) 0.2872(9) -0.0184(7) 0.039(3) Uani 0.649(16) 1 d PDU A 1
C18 C 0.2356(18) 0.3315(13) -0.0356(15) 0.035(3) Uani 0.649(16) 1 d PDU A 1
H18 H 0.188 0.3687 -0.0421 0.042 Uiso 0.649(16) 1 calc PR A 1
O3F O 0.233(2) 0.3345(15) -0.0206(18) 0.034(4) Uani 0.351(16) 1 d PDU A 2
C18F C 0.392(3) 0.284(2) -0.0365(19) 0.033(4) Uani 0.351(16) 1 d PDU A 2
H18F H 0.4734 0.2825 -0.0456 0.039 Uiso 0.351(16) 1 calc PR A 2
C19 C 0.1845(4) 0.2396(3) -0.0410(2) 0.0457(10) Uani 1 1 d DU . .
C20 C 0.2854(4) 0.2115(3) -0.0374(2) 0.0453(10) Uani 1 1 d DU A .
C21 C 0.2665(7) 0.1216(4) -0.0460(3) 0.0906(18) Uani 1 1 d U . .
H21 H 0.3357 0.1011 -0.0455 0.109 Uiso 1 1 calc R A .
C22 C 0.1466(9) 0.0641(4) -0.0550(4) 0.115(3) Uani 1 1 d U A .
H22 H 0.1325 0.0025 -0.0598 0.138 Uiso 1 1 calc R . .
C23 C 0.0475(7) 0.0913(5) -0.0573(4) 0.113(2) Uani 1 1 d U . .
H23 H -0.0351 0.0489 -0.0634 0.136 Uiso 1 1 calc R A .
C24 C 0.0630(5) 0.1794(4) -0.0512(3) 0.0859(17) Uani 1 1 d U A .
H24 H -0.0075 0.1985 -0.0539 0.103 Uiso 1 1 calc R . .
O4 O 0.5680(10) 0.3685(5) 0.2889(4) 0.066(2) Uani 0.730(12) 1 d PDU A 1
C25 C 0.6511(12) 0.4569(6) 0.3074(5) 0.079(3) Uani 0.730(12) 1 d PDU A 1
H25A H 0.6302 0.4918 0.2707 0.095 Uiso 0.730(12) 1 calc PR A 1
H25B H 0.7389 0.4592 0.3037 0.095 Uiso 0.730(12) 1 calc PR A 1
C26 C 0.6372(12) 0.4941(6) 0.3886(5) 0.099(3) Uani 0.730(12) 1 d PDU A 1
H26A H 0.6085 0.5454 0.3896 0.119 Uiso 0.730(12) 1 calc PR A 1
H26B H 0.7179 0.5131 0.4227 0.119 Uiso 0.730(12) 1 calc PR A 1
C27 C 0.5399(11) 0.4187(7) 0.4138(4) 0.102(3) Uani 0.730(12) 1 d PDU A 1
H27A H 0.4556 0.4241 0.4075 0.122 Uiso 0.730(12) 1 calc PR A 1
H27B H 0.5616 0.4164 0.4686 0.122 Uiso 0.730(12) 1 calc PR A 1
C28 C 0.5439(9) 0.3382(6) 0.3602(4) 0.070(2) Uani 0.730(12) 1 d PDU A 1
H28A H 0.6119 0.3186 0.3797 0.084 Uiso 0.730(12) 1 calc PR A 1
H28B H 0.4627 0.2887 0.354 0.084 Uiso 0.730(12) 1 calc PR A 1
O4F O 0.613(3) 0.3999(19) 0.2941(11) 0.079(6) Uani 0.270(12) 1 d PDU A 2
C25F C 0.700(3) 0.4853(18) 0.2980(12) 0.074(6) Uani 0.270(12) 1 d PDU A 2
H25C H 0.6662 0.5164 0.2629 0.088 Uiso 0.270(12) 1 calc PR A 2
H25D H 0.7799 0.4818 0.2811 0.088 Uiso 0.270(12) 1 calc PR A 2
C26F C 0.723(3) 0.5354(16) 0.3791(12) 0.106(8) Uani 0.270(12) 1 d PDU A 2
H26C H 0.6926 0.5862 0.3826 0.128 Uiso 0.270(12) 1 calc PR A 2
H26D H 0.8133 0.5574 0.3989 0.128 Uiso 0.270(12) 1 calc PR A 2
C27F C 0.648(4) 0.4684(18) 0.4234(12) 0.112(9) Uani 0.270(12) 1 d PDU A 2
H27C H 0.7053 0.4581 0.4628 0.134 Uiso 0.270(12) 1 calc PR A 2
H27D H 0.5875 0.4904 0.4504 0.134 Uiso 0.270(12) 1 calc PR A 2
C28F C 0.581(3) 0.3851(19) 0.3685(13) 0.093(7) Uani 0.270(12) 1 d PDU A 2
H28C H 0.6059 0.3363 0.3826 0.112 Uiso 0.270(12) 1 calc PR A 2
H28D H 0.4886 0.3693 0.3693 0.112 Uiso 0.270(12) 1 calc PR A 2
O5 O 0.1916(9) 0.2588(6) 0.1927(5) 0.068(3) Uani 0.374(6) 1 d PDU A 1
C29 C 0.1983(19) 0.2452(8) 0.2718(6) 0.074(4) Uani 0.374(6) 1 d PDU A 1
H29A H 0.1235 0.2502 0.2957 0.089 Uiso 0.374(6) 1 calc PR A 1
H29B H 0.2747 0.2897 0.3031 0.089 Uiso 0.374(6) 1 calc PR A 1
C30 C 0.203(2) 0.1524(9) 0.2677(7) 0.088(4) Uani 0.374(6) 1 d PDU A 1
H30A H 0.2895 0.1544 0.2822 0.105 Uiso 0.374(6) 1 calc PR A 1
H30B H 0.1468 0.1204 0.3026 0.105 Uiso 0.374(6) 1 calc PR A 1
C31 C 0.1580(18) 0.1088(8) 0.1846(7) 0.084(4) Uani 0.374(6) 1 d PDU A 1
H31A H 0.0887 0.0515 0.1805 0.101 Uiso 0.374(6) 1 calc PR A 1
H31B H 0.2274 0.0986 0.1576 0.101 Uiso 0.374(6) 1 calc PR A 1
C32 C 0.1119(15) 0.1756(8) 0.1507(8) 0.067(3) Uani 0.374(6) 1 d PDU A 1
H32A H 0.12 0.1708 0.0946 0.081 Uiso 0.374(6) 1 calc PR A 1
H32B H 0.0229 0.1659 0.1584 0.081 Uiso 0.374(6) 1 calc PR A 1
O5F O 0.2746(5) 0.2165(4) 0.2122(3) 0.0684(18) Uani 0.626(6) 1 d PU A 2
C29F C 0.2251(12) 0.2080(9) 0.2823(6) 0.094(3) Uani 0.626(6) 1 d PU A 2
H29C H 0.2673 0.2617 0.3224 0.113 Uiso 0.626(6) 1 calc PR A 2
H29D H 0.2338 0.1559 0.3013 0.113 Uiso 0.626(6) 1 calc PR A 2
C30F C 0.0829(9) 0.1954(7) 0.2614(6) 0.086(3) Uani 0.626(6) 1 d PU A 2
H30C H 0.0285 0.1537 0.2908 0.103 Uiso 0.626(6) 1 calc PR A 2
H30D H 0.069 0.2527 0.273 0.103 Uiso 0.626(6) 1 calc PR A 2
C31F C 0.0584(11) 0.1620(9) 0.1838(7) 0.100(3) Uani 0.626(6) 1 d PU A 2
H31C H 0.0251 0.1997 0.1563 0.12 Uiso 0.626(6) 1 calc PR A 2
H31D H -0.0046 0.1013 0.1738 0.12 Uiso 0.626(6) 1 calc PR A 2
C32F C 0.1767(12) 0.1605(10) 0.1572(7) 0.108(4) Uani 0.626(6) 1 d PU A 2
H32C H 0.1787 0.0995 0.1501 0.129 Uiso 0.626(6) 1 calc PR A 2
H32D H 0.1854 0.1803 0.1068 0.129 Uiso 0.626(6) 1 calc PR A 2
C33 C 0.5279(6) 0.1273(4) 0.1874(3) 0.0737(15) Uani 1 1 d . A .
H33A H 0.4415 0.094 0.1969 0.088 Uiso 1 1 calc R . .
H33B H 0.5741 0.1667 0.2365 0.088 Uiso 1 1 calc R . .
C34 C 0.5948(6) 0.0641(4) 0.1580(3) 0.0718(15) Uani 1 1 d . . .
H34A H 0.6499 0.0576 0.2009 0.086 Uiso 0.70(2) 1 calc PR B 1
H34B H 0.5333 0.005 0.1345 0.086 Uiso 0.70(2) 1 calc PR B 1
H34C H 0.6817 0.0829 0.1844 0.086 Uiso 0.30(2) 1 d PR B 2
H34D H 0.5479 0.0026 0.1635 0.086 Uiso 0.30(2) 1 d PR B 2
C35 C 0.6710(14) 0.1052(7) 0.0984(7) 0.076(3) Uani 0.70(2) 1 d PU A 1
H35A H 0.757 0.1431 0.1224 0.091 Uiso 0.70(2) 1 calc PR B 1
H35B H 0.6773 0.0589 0.0567 0.091 Uiso 0.70(2) 1 calc PR B 1
C36 C 0.6059(16) 0.1578(8) 0.0674(6) 0.081(4) Uani 0.70(2) 1 d PU A 1
H36A H 0.5528 0.1246 0.0181 0.097 Uiso 0.70(2) 1 calc PR B 1
H36B H 0.6667 0.2137 0.0577 0.097 Uiso 0.70(2) 1 calc PR B 1
C35F C 0.593(4) 0.074(2) 0.0776(14) 0.090(7) Uani 0.30(2) 1 d PU A 2
H35C H 0.6797 0.1018 0.0654 0.108 Uiso 0.30(2) 1 calc PR B 2
H35D H 0.5546 0.0155 0.043 0.108 Uiso 0.30(2) 1 calc PR B 2
C36F C 0.525(4) 0.125(2) 0.0677(16) 0.090(8) Uani 0.30(2) 1 d PU A 2
H36C H 0.5596 0.1611 0.0284 0.108 Uiso 0.30(2) 1 calc PR B 2
H36D H 0.4376 0.0871 0.0474 0.108 Uiso 0.30(2) 1 calc PR B 2
C37 C 0.3734(4) 1.0809(3) 0.4971(2) 0.0424(10) Uani 1 1 d . C .
C38 C 0.3991(4) 1.1684(3) 0.5055(2) 0.0472(10) Uani 1 1 d . . .
H38 H 0.4806 1.2122 0.5186 0.057 Uiso 1 1 calc R . .
C39 C 0.2852(4) 1.1856(3) 0.4919(2) 0.0483(11) Uani 1 1 d . . .
C40 C 0.1917(4) 1.1041(3) 0.4742(2) 0.0449(10) Uani 1 1 d . C .
C41 C 0.0649(5) 1.0907(4) 0.4554(3) 0.0645(14) Uani 1 1 d . . .
H41 H 0.0029 1.0331 0.4431 0.077 Uiso 1 1 calc R . .
C42 C 0.0349(6) 1.1659(5) 0.4557(3) 0.0816(18) Uani 1 1 d . . .
H42 H -0.0502 1.1601 0.4424 0.098 Uiso 1 1 calc R . .
C43 C 0.1245(7) 1.2490(5) 0.4748(3) 0.0800(18) Uani 1 1 d . . .
H43 H 0.0993 1.2992 0.4762 0.096 Uiso 1 1 calc R . .
C44 C 0.2502(6) 1.2615(4) 0.4920(3) 0.0734(16) Uani 1 1 d . . .
H44 H 0.3116 1.3194 0.5036 0.088 Uiso 1 1 calc R . .
C45 C 0.3538(4) 0.8887(3) 0.5421(2) 0.0436(10) Uani 1 1 d . C .
C46 C 0.3223(4) 0.8773(3) 0.6130(2) 0.0431(10) Uani 1 1 d . . .
H46 H 0.3521 0.9219 0.6584 0.052 Uiso 1 1 calc R . .
C47 C 0.2387(4) 0.7901(3) 0.6114(2) 0.0429(10) Uani 1 1 d . . .
C48 C 0.2195(4) 0.7477(3) 0.5348(2) 0.0448(10) Uani 1 1 d . C .
C49 C 0.1416(5) 0.6616(3) 0.5078(3) 0.0624(13) Uani 1 1 d . . .
H49 H 0.131 0.6349 0.4546 0.075 Uiso 1 1 calc R . .
C50 C 0.0793(5) 0.6158(3) 0.5622(3) 0.0663(14) Uani 1 1 d . . .
H50 H 0.0239 0.5564 0.5462 0.08 Uiso 1 1 calc R . .
C51 C 0.0974(5) 0.6560(3) 0.6395(3) 0.0628(13) Uani 1 1 d . . .
H51 H 0.0553 0.623 0.676 0.075 Uiso 1 1 calc R . .
C52 C 0.1740(5) 0.7420(3) 0.6647(3) 0.0555(12) Uani 1 1 d . . .
H52 H 0.1834 0.7689 0.7177 0.067 Uiso 1 1 calc R . .
C53 C 0.4257(4) 0.9403(3) 0.3737(2) 0.0469(10) Uani 1 1 d DU . .
O9 O 0.350(5) 0.964(4) 0.325(3) 0.046(3) Uani 0.318(17) 1 d PDU C 1
C54 C 0.467(7) 0.879(4) 0.335(4) 0.051(7) Uani 0.318(17) 1 d PDU C 1
H54 H 0.527 0.8557 0.3539 0.061 Uiso 0.318(17) 1 calc PR C 1
O9F O 0.4488(19) 0.8695(12) 0.3319(12) 0.045(3) Uani 0.682(17) 1 d PDU C 2
C54F C 0.361(3) 0.970(3) 0.324(2) 0.046(3) Uani 0.682(17) 1 d PDU C 2
H54F H 0.3346 1.0194 0.3373 0.056 Uiso 0.682(17) 1 calc PR C 2
C55 C 0.3987(4) 0.8557(3) 0.2556(2) 0.0434(10) Uani 1 1 d U . .
C56 C 0.3368(4) 0.9138(3) 0.2491(2) 0.0417(9) Uani 1 1 d U C .
C57 C 0.2725(4) 0.9097(3) 0.1776(3) 0.0616(13) Uani 1 1 d . . .
H57 H 0.227 0.9483 0.1716 0.074 Uiso 1 1 calc R C .
C58 C 0.2774(4) 0.8475(4) 0.1158(2) 0.0623(14) Uani 1 1 d . C .
H58 H 0.2355 0.844 0.0663 0.075 Uiso 1 1 calc R . .
C59 C 0.3413(5) 0.7909(3) 0.1244(3) 0.0654(14) Uani 1 1 d . . .
H59 H 0.3418 0.7487 0.0806 0.078 Uiso 1 1 calc R C .
C60 C 0.4044(5) 0.7931(3) 0.1938(3) 0.0636(14) Uani 1 1 d . C .
H60 H 0.4496 0.7542 0.1994 0.076 Uiso 1 1 calc R . .
C61 C -0.1942(7) 0.8388(6) 0.3126(4) 0.129(3) Uani 1 1 d U C .
H61A H -0.2248 0.8272 0.3628 0.154 Uiso 1 1 calc R . .
H61B H -0.2157 0.7815 0.2764 0.154 Uiso 1 1 calc R . .
C62 C -0.2509(8) 0.8949(7) 0.2812(6) 0.172(4) Uani 1 1 d U . .
H62A H -0.3042 0.9134 0.318 0.206 Uiso 1 1 calc R . .
H62B H -0.3042 0.863 0.2317 0.206 Uiso 1 1 calc R . .
C63 C -0.1505(7) 0.9710(6) 0.2686(5) 0.124(2) Uani 1 1 d U . .
H63A H -0.1392 1.0233 0.3093 0.148 Uiso 1 1 calc R . .
H63B H -0.1667 0.9853 0.2171 0.148 Uiso 1 1 calc R . .
C64 C -0.0381(6) 0.9424(5) 0.2728(4) 0.0981(19) Uani 1 1 d U C .
H64A H -0.0282 0.9132 0.221 0.118 Uiso 1 1 calc R . .
H64B H 0.0395 0.9939 0.2925 0.118 Uiso 1 1 calc R . .
O11 O 0.0588(9) 0.6952(8) 0.3225(5) 0.085(4) Uani 0.526(8) 1 d PDU C 1
C65 C -0.0670(9) 0.6353(8) 0.3038(6) 0.103(4) Uani 0.526(8) 1 d PDU C 1
H65A H -0.1269 0.6629 0.3246 0.124 Uiso 0.526(8) 1 calc PR C 1
H65B H -0.0779 0.5808 0.325 0.124 Uiso 0.526(8) 1 calc PR C 1
C66 C -0.0869(11) 0.6149(11) 0.2170(7) 0.116(4) Uani 0.526(8) 1 d PDU C 1
H66A H -0.1183 0.658 0.1964 0.139 Uiso 0.526(8) 1 calc PR C 1
H66B H -0.1484 0.5546 0.1979 0.139 Uiso 0.526(8) 1 calc PR C 1
C67 C 0.0412(13) 0.6219(13) 0.1924(7) 0.104(4) Uani 0.526(8) 1 d PDU C 1
H67A H 0.0481 0.5626 0.1779 0.125 Uiso 0.526(8) 1 calc PR C 1
H67B H 0.0578 0.653 0.1479 0.125 Uiso 0.526(8) 1 calc PR C 1
C68 C 0.1289(10) 0.6740(11) 0.2626(7) 0.098(4) Uani 0.526(8) 1 d PDU C 1
H68A H 0.1786 0.6392 0.2801 0.118 Uiso 0.526(8) 1 calc PR C 1
H68B H 0.1879 0.7291 0.2504 0.118 Uiso 0.526(8) 1 calc PR C 1
O11F O 0.0451(12) 0.7072(9) 0.2973(7) 0.086(4) Uani 0.474(8) 1 d PDU C 2
C65F C -0.0466(15) 0.6933(10) 0.2333(8) 0.113(4) Uani 0.474(8) 1 d PDU C 2
H65C H -0.1321 0.6737 0.2494 0.136 Uiso 0.474(8) 1 calc PR C 2
H65D H -0.033 0.7489 0.2135 0.136 Uiso 0.474(8) 1 calc PR C 2
C66F C -0.0336(18) 0.6272(12) 0.1749(9) 0.114(4) Uani 0.474(8) 1 d PDU C 2
H66C H -0.0178 0.6502 0.1262 0.137 Uiso 0.474(8) 1 calc PR C 2
H66D H -0.1119 0.5748 0.1645 0.137 Uiso 0.474(8) 1 calc PR C 2
C67F C 0.0748(18) 0.6016(14) 0.2027(10) 0.107(4) Uani 0.474(8) 1 d PDU C 2
H67C H 0.0518 0.5364 0.1941 0.128 Uiso 0.474(8) 1 calc PR C 2
H67D H 0.1492 0.6268 0.176 0.128 Uiso 0.474(8) 1 calc PR C 2
C68F C 0.0981(15) 0.6384(10) 0.2824(8) 0.087(3) Uani 0.474(8) 1 d PDU C 2
H68C H 0.1899 0.663 0.2988 0.104 Uiso 0.474(8) 1 calc PR C 2
H68D H 0.0601 0.5918 0.3125 0.104 Uiso 0.474(8) 1 calc PR C 2
O1 O 0.3669(2) 0.46420(16) 0.15440(14) 0.0397(6) Uani 1 1 d . . .
O2 O 0.6658(2) 0.41805(18) 0.09709(14) 0.0433(7) Uani 1 1 d . . .
O6 O 0.5243(4) 0.1768(2) 0.1299(2) 0.0862(13) Uani 1 1 d . . .
O7 O 0.2409(3) 1.03789(18) 0.47735(15) 0.0458(7) Uani 1 1 d . . .
O8 O 0.2878(3) 0.80616(19) 0.49082(15) 0.0505(7) Uani 1 1 d . . .
O10 O -0.0619(4) 0.8840(3) 0.3234(2) 0.0831(11) Uani 1 1 d U . .
K1 K 0.45160(11) 0.32102(6) 0.14794(6) 0.0589(3) Uani 1 1 d . A .
K2 K 0.13293(11) 0.85997(7) 0.39831(6) 0.0642(3) Uani 1 1 d . . .
Sn1 Sn 0.5 0.5 0 0.02405(9) Uani 1 2 d S . .
Sn2 Sn 0.5 1 0.5 0.03853(12) Uani 1 2 d S . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.341(5) . ?
C1 O1 1.417(4) . ?
C1 Sn1 2.276(3) . ?
C1 K1 3.360(3) . ?
C2 C3 1.444(5) . ?
C2 H2 0.95 . ?
C3 C4 1.376(5) . ?
C3 C8 1.396(5) . ?
C4 O1 1.379(4) . ?
C4 C5 1.379(5) . ?
C5 C6 1.383(6) . ?
C5 H5 0.95 . ?
C6 C7 1.368(6) . ?
C6 H6 0.95 . ?
C7 C8 1.385(6) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 C10 1.336(5) . ?
C9 O2 1.410(4) . ?
C9 Sn1 2.258(3) . ?
C10 C11 1.436(5) . ?
C10 H10 0.95 . ?
C11 C12 1.373(5) . ?
C11 C16 1.389(5) . ?
C12 O2 1.377(4) . ?
C12 C13 1.382(5) . ?
C13 C14 1.372(6) . ?
C13 H13 0.95 . ?
C14 C15 1.374(6) . ?
C14 H14 0.95 . ?
C15 C16 1.369(6) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C18 1.34(2) . ?
C17 O3F 1.37(2) . ?
C17 O3 1.370(16) . ?
C17 C18F 1.38(5) . ?
C17 Sn1 2.263(3) . ?
C17 K1 3.287(4) . ?
O3 C20 1.418(11) . ?
O3 K1 2.879(12) . ?
C18 C19 1.40(2) . ?
C18 H18 0.95 . ?
O3F C19 1.44(2) . ?
C18F C20 1.38(3) . ?
C18F K1 3.19(3) . ?
C18F H18F 0.95 . ?
C19 C20 1.368(6) . ?
C19 C24 1.383(6) . ?
C20 C21 1.390(6) . ?
C21 C22 1.355(9) . ?
C21 H21 0.95 . ?
C22 C23 1.340(10) . ?
C22 H22 0.95 . ?
C23 C24 1.373(9) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
O4 C25 1.409(7) . ?
O4 C28 1.427(6) . ?
O4 K1 2.608(8) . ?
C25 C26 1.500(8) . ?
C25 K1 3.441(10) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.501(8) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.505(7) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
O4F C25F 1.401(17) . ?
O4F C28F 1.416(16) . ?
O4F K1 2.91(2) . ?
C25F C26F 1.488(17) . ?
C25F H25C 0.99 . ?
C25F H25D 0.99 . ?
C26F C27F 1.498(19) . ?
C26F H26C 0.99 . ?
C26F H26D 0.99 . ?
C27F C28F 1.472(18) . ?
C27F H27C 0.99 . ?
C27F H27D 0.99 . ?
C28F H28C 0.99 . ?
C28F H28D 0.99 . ?
O5 C32 1.412(9) . ?
O5 C29 1.444(9) . ?
O5 K1 2.983(9) . ?
C29 C30 1.521(9) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.497(9) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.533(9) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
O5F C32F 1.386(13) . ?
O5F C29F 1.394(12) . ?
O5F K1 2.611(5) . ?
C29F C30F 1.570(15) . ?
C29F H29C 0.99 . ?
C29F H29D 0.99 . ?
C30F C31F 1.361(13) . ?
C30F H30C 0.99 . ?
C30F H30D 0.99 . ?
C31F C32F 1.453(14) . ?
C31F H31C 0.99 . ?
C31F H31D 0.99 . ?
C32F K1 3.374(12) . ?
C32F H32C 0.99 . ?
C32F H32D 0.99 . ?
C33 O6 1.394(5) . ?
C33 C34 1.517(7) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35F 1.45(2) . ?
C34 C35 1.497(11) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C34 H34C 0.99 . ?
C34 H34D 0.99 . ?
C35 C36 1.446(14) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 O6 1.538(11) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C35F C36F 1.33(3) . ?
C35F H35C 0.99 . ?
C35F H35D 0.99 . ?
C36F O6 1.27(3) . ?
C36F H36C 0.99 . ?
C36F H36D 0.99 . ?
C37 C38 1.339(5) . ?
C37 O7 1.425(5) . ?
C37 Sn2 2.251(4) . ?
C38 C39 1.425(6) . ?
C38 H38 0.95 . ?
C39 C40 1.372(6) . ?
C39 C44 1.417(6) . ?
C40 O7 1.375(5) . ?
C40 C41 1.392(6) . ?
C41 C42 1.374(7) . ?
C41 H41 0.95 . ?
C42 C43 1.372(8) . ?
C42 K2 3.284(5) 2_576 ?
C42 H42 0.95 . ?
C43 C44 1.379(8) . ?
C43 H43 0.95 . ?
C44 H44 0.95 . ?
C45 C46 1.341(5) . ?
C45 O8 1.432(5) . ?
C45 Sn2 2.273(4) . ?
C45 K2 3.312(4) . ?
C46 C47 1.418(6) . ?
C46 H46 0.95 . ?
C47 C48 1.383(5) . ?
C47 C52 1.401(6) . ?
C48 C49 1.376(6) . ?
C48 O8 1.385(5) . ?
C48 K2 3.513(4) . ?
C49 C50 1.389(7) . ?
C49 H49 0.95 . ?
C50 C51 1.384(6) . ?
C50 H50 0.95 . ?
C51 C52 1.366(6) . ?
C51 H51 0.95 . ?
C52 H52 0.95 . ?
C53 C54F 1.35(2) . ?
C53 C54 1.35(3) . ?
C53 O9 1.36(3) . ?
C53 O9F 1.378(12) . ?
C53 Sn2 2.266(4) . ?
C53 K2 3.226(5) . ?
O9 C56 1.42(6) . ?
O9 K2 2.98(6) . ?
C54 C55 1.48(8) . ?
C54 H54 0.95 . ?
O9F C55 1.38(2) . ?
C54F C56 1.44(4) . ?
C54F K2 3.10(4) . ?
C54F H54F 0.95 . ?
C55 C56 1.366(5) . ?
C55 C60 1.389(5) . ?
C56 C57 1.395(6) . ?
C57 C58 1.381(7) . ?
C57 H57 0.95 . ?
C58 C59 1.367(7) . ?
C58 H58 0.95 . ?
C59 C60 1.366(6) . ?
C59 H59 0.95 . ?
C60 H60 0.95 . ?
C61 O10 1.421(7) . ?
C61 C62 1.435(11) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 C63 1.437(10) . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C63 C64 1.498(9) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 O10 1.377(6) . ?
C64 H64A 0.99 . ?
C64 H64B 0.99 . ?
O11 C65 1.420(8) . ?
O11 C68 1.424(8) . ?
O11 K2 2.634(11) . ?
C65 C66 1.496(9) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 C67 1.514(9) . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C67 C68 1.482(8) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C68 K2 3.535(13) . ?
C68 H68A 0.99 . ?
C68 H68B 0.99 . ?
O11F C65F 1.422(13) . ?
O11F C68F 1.436(14) . ?
O11F K2 2.663(11) . ?
C65F C66F 1.418(15) . ?
C65F H65C 0.99 . ?
C65F H65D 0.99 . ?
C66F C67F 1.501(16) . ?
C66F H66C 0.99 . ?
C66F H66D 0.99 . ?
C67F C68F 1.405(14) . ?
C67F H67C 0.99 . ?
C67F H67D 0.99 . ?
C68F H68C 0.99 . ?
C68F H68D 0.99 . ?
O1 K1 2.791(3) . ?
O2 K1 2.714(3) . ?
O6 K1 2.718(3) . ?
O7 K2 2.830(3) . ?
O8 K2 2.761(3) . ?
O10 K2 2.674(4) . ?
K2 C42 3.284(5) 2_576 ?
Sn1 C9 2.258(3) 2_665 ?
Sn1 C17 2.263(3) 2_665 ?
Sn1 C1 2.276(3) 2_665 ?
Sn1 K1 4.1302(9) 2_665 ?
Sn2 C37 2.251(4) 2_676 ?
Sn2 C53 2.266(4) 2_676 ?
Sn2 C45 2.273(4) 2_676 ?
Sn2 K2 4.1553(11) 2_676 ?

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
C2 C1 O1 107.7(3) . . ?
C2 C1 Sn1 131.9(3) . . ?
O1 C1 Sn1 119.8(2) . . ?
C2 C1 K1 122.8(2) . . ?
O1 C1 K1 54.66(16) . . ?
Sn1 C1 K1 92.20(10) . . ?
C1 C2 C3 109.9(3) . . ?
C1 C2 H2 125.1 . . ?
C3 C2 H2 125.1 . . ?
C4 C3 C8 119.1(3) . . ?
C4 C3 C2 104.7(3) . . ?
C8 C3 C2 136.2(4) . . ?
C3 C4 O1 110.5(3) . . ?
C3 C4 C5 123.3(3) . . ?
O1 C4 C5 126.1(4) . . ?
C4 C5 C6 116.7(4) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 121.6(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C3 118.0(4) . . ?
C7 C8 H8 121 . . ?
C3 C8 H8 121 . . ?
C10 C9 O2 107.5(3) . . ?
C10 C9 Sn1 133.0(3) . . ?
O2 C9 Sn1 119.5(2) . . ?
C9 C10 C11 110.5(3) . . ?
C9 C10 H10 124.8 . . ?
C11 C10 H10 124.8 . . ?
C12 C11 C16 118.1(3) . . ?
C12 C11 C10 104.2(3) . . ?
C16 C11 C10 137.6(3) . . ?
C11 C12 O2 110.7(3) . . ?
C11 C12 C13 123.3(4) . . ?
O2 C12 C13 126.0(4) . . ?
C14 C13 C12 117.0(4) . . ?
C14 C13 H13 121.5 . . ?
C12 C13 H13 121.5 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 119.5(4) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C18 C17 O3F 11(2) . . ?
C18 C17 O3 108.1(7) . . ?
O3F C17 O3 108.8(13) . . ?
C18 C17 C18F 104.9(19) . . ?
O3F C17 C18F 108.2(10) . . ?
O3 C17 C18F 13.0(19) . . ?
C18 C17 Sn1 128.6(9) . . ?
O3F C17 Sn1 126.8(10) . . ?
O3 C17 Sn1 123.4(5) . . ?
C18F C17 Sn1 124.9(12) . . ?
C18 C17 K1 112.2(11) . . ?
O3F C17 K1 102.5(13) . . ?
O3 C17 K1 60.8(5) . . ?
C18F C17 K1 73.8(15) . . ?
Sn1 C17 K1 94.38(11) . . ?
C17 O3 C20 107.1(9) . . ?
C17 O3 K1 94.6(6) . . ?
C20 O3 K1 106.0(6) . . ?
C17 C18 C19 110.5(15) . . ?
C17 C18 H18 124.8 . . ?
C19 C18 H18 124.8 . . ?
C17 O3F C19 106.8(15) . . ?
C17 C18F C20 108(3) . . ?
C17 C18F K1 81.6(14) . . ?
C20 C18F K1 93.0(15) . . ?
C17 C18F H18F 125.9 . . ?
C20 C18F H18F 125.9 . . ?
K1 C18F H18F 94.6 . . ?
C20 C19 C24 120.5(4) . . ?
C20 C19 C18 105.5(9) . . ?
C24 C19 C18 133.9(10) . . ?
C20 C19 O3F 106.9(10) . . ?
C24 C19 O3F 131.9(10) . . ?
C18 C19 O3F 11(2) . . ?
C19 C20 C18F 107(2) . . ?
C19 C20 C21 120.1(5) . . ?
C18F C20 C21 132(2) . . ?
C19 C20 O3 108.2(7) . . ?
C18F C20 O3 12.7(18) . . ?
C21 C20 O3 131.5(8) . . ?
C22 C21 C20 118.2(6) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C23 C22 C21 122.0(6) . . ?
C23 C22 H22 119 . . ?
C21 C22 H22 119 . . ?
C22 C23 C24 121.2(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 118.0(6) . . ?
C23 C24 H24 121 . . ?
C19 C24 H24 121 . . ?
C25 O4 C28 107.4(6) . . ?
C25 O4 K1 114.5(6) . . ?
C28 O4 K1 134.9(5) . . ?
O4 C25 C26 107.7(6) . . ?
O4 C25 K1 43.6(4) . . ?
C26 C25 K1 136.0(7) . . ?
O4 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
K1 C25 H25A 68.8 . . ?
O4 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
K1 C25 H25B 111.4 . . ?
H25A C25 H25B 108.5 . . ?
C25 C26 C27 104.2(6) . . ?
C25 C26 H26A 110.9 . . ?
C27 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
C27 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
C26 C27 C28 103.6(6) . . ?
C26 C27 H27A 111 . . ?
C28 C27 H27A 111 . . ?
C26 C27 H27B 111 . . ?
C28 C27 H27B 111 . . ?
H27A C27 H27B 109 . . ?
O4 C28 C27 103.2(6) . . ?
O4 C28 H28A 111.1 . . ?
C27 C28 H28A 111.1 . . ?
O4 C28 H28B 111.1 . . ?
C27 C28 H28B 111.1 . . ?
H28A C28 H28B 109.1 . . ?
C25F O4F C28F 111.3(15) . . ?
C25F O4F K1 115.7(16) . . ?
C28F O4F K1 126.0(17) . . ?
O4F C25F C26F 109.5(15) . . ?
O4F C25F H25C 109.8 . . ?
C26F C25F H25C 109.8 . . ?
O4F C25F H25D 109.8 . . ?
C26F C25F H25D 109.8 . . ?
H25C C25F H25D 108.2 . . ?
C25F C26F C27F 103.7(15) . . ?
C25F C26F H26C 111 . . ?
C27F C26F H26C 111 . . ?
C25F C26F H26D 111 . . ?
C27F C26F H26D 111 . . ?
H26C C26F H26D 109 . . ?
C28F C27F C26F 108.7(15) . . ?
C28F C27F H27C 109.9 . . ?
C26F C27F H27C 109.9 . . ?
C28F C27F H27D 109.9 . . ?
C26F C27F H27D 109.9 . . ?
H27C C27F H27D 108.3 . . ?
O4F C28F C27F 106.6(15) . . ?
O4F C28F H28C 110.4 . . ?
C27F C28F H28C 110.4 . . ?
O4F C28F H28D 110.4 . . ?
C27F C28F H28D 110.4 . . ?
H28C C28F H28D 108.6 . . ?
C32 O5 C29 103.5(8) . . ?
C32 O5 K1 115.2(9) . . ?
C29 O5 K1 108.9(9) . . ?
O5 C29 C30 106.0(8) . . ?
O5 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O5 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C31 C30 C29 104.2(7) . . ?
C31 C30 H30A 110.9 . . ?
C29 C30 H30A 110.9 . . ?
C31 C30 H30B 110.9 . . ?
C29 C30 H30B 110.9 . . ?
H30A C30 H30B 108.9 . . ?
C30 C31 C32 103.7(7) . . ?
C30 C31 H31A 111 . . ?
C32 C31 H31A 111 . . ?
C30 C31 H31B 111 . . ?
C32 C31 H31B 111 . . ?
H31A C31 H31B 109 . . ?
O5 C32 C31 104.2(8) . . ?
O5 C32 H32A 110.9 . . ?
C31 C32 H32A 110.9 . . ?
O5 C32 H32B 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C32F O5F C29F 103.6(8) . . ?
C32F O5F K1 111.5(6) . . ?
C29F O5F K1 142.6(6) . . ?
O5F C29F C30F 103.4(8) . . ?
O5F C29F H29C 111.1 . . ?
C30F C29F H29C 111.1 . . ?
O5F C29F H29D 111.1 . . ?
C30F C29F H29D 111.1 . . ?
H29C C29F H29D 109 . . ?
C31F C30F C29F 104.5(8) . . ?
C31F C30F H30C 110.8 . . ?
C29F C30F H30C 110.8 . . ?
C31F C30F H30D 110.8 . . ?
C29F C30F H30D 110.8 . . ?
H30C C30F H30D 108.9 . . ?
C30F C31F C32F 106.9(10) . . ?
C30F C31F H31C 110.3 . . ?
C32F C31F H31C 110.3 . . ?
C30F C31F H31D 110.3 . . ?
C32F C31F H31D 110.3 . . ?
H31C C31F H31D 108.6 . . ?
O5F C32F C31F 108.7(10) . . ?
O5F C32F K1 46.1(4) . . ?
C31F C32F K1 133.1(10) . . ?
O5F C32F H32C 110 . . ?
C31F C32F H32C 110 . . ?
K1 C32F H32C 115.8 . . ?
O5F C32F H32D 110 . . ?
C31F C32F H32D 110 . . ?
K1 C32F H32D 64.9 . . ?
H32C C32F H32D 108.3 . . ?
O6 C33 C34 106.7(4) . . ?
O6 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
O6 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C35F C34 C35 34.9(14) . . ?
C35F C34 C33 99.1(11) . . ?
C35 C34 C33 105.1(5) . . ?
C35F C34 H34A 141.2 . . ?
C35 C34 H34A 110.7 . . ?
C33 C34 H34A 110.7 . . ?
C35F C34 H34B 81.6 . . ?
C35 C34 H34B 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
C35F C34 H34C 111.9 . . ?
C35 C34 H34C 78.1 . . ?
C33 C34 H34C 111.9 . . ?
H34A C34 H34C 34 . . ?
H34B C34 H34C 132 . . ?
C35F C34 H34D 112 . . ?
C35 C34 H34D 134.7 . . ?
C33 C34 H34D 111.9 . . ?
H34A C34 H34D 79.7 . . ?
H34B C34 H34D 31.5 . . ?
H34C C34 H34D 109.6 . . ?
C36 C35 C34 106.2(7) . . ?
C36 C35 H35A 110.5 . . ?
C34 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
C34 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C35 C36 O6 105.2(7) . . ?
C35 C36 H36A 110.7 . . ?
O6 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
O6 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C36F C35F C34 107(2) . . ?
C36F C35F H35C 110.3 . . ?
C34 C35F H35C 110.3 . . ?
C36F C35F H35D 110.3 . . ?
C34 C35F H35D 110.3 . . ?
H35C C35F H35D 108.6 . . ?
O6 C36F C35F 113(2) . . ?
O6 C36F H36C 108.9 . . ?
C35F C36F H36C 108.9 . . ?
O6 C36F H36D 108.9 . . ?
C35F C36F H36D 108.9 . . ?
H36C C36F H36D 107.8 . . ?
C38 C37 O7 108.2(3) . . ?
C38 C37 Sn2 131.5(3) . . ?
O7 C37 Sn2 120.0(3) . . ?
C37 C38 C39 109.4(4) . . ?
C37 C38 H38 125.3 . . ?
C39 C38 H38 125.3 . . ?
C40 C39 C44 117.9(4) . . ?
C40 C39 C38 105.6(4) . . ?
C44 C39 C38 136.5(5) . . ?
C39 C40 O7 110.6(4) . . ?
C39 C40 C41 124.4(4) . . ?
O7 C40 C41 125.0(4) . . ?
C42 C41 C40 115.9(5) . . ?
C42 C41 H41 122 . . ?
C40 C41 H41 122 . . ?
C43 C42 C41 121.8(5) . . ?
C43 C42 K2 106.7(4) . 2_576 ?
C41 C42 K2 95.5(3) . 2_576 ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
K2 C42 H42 66.8 2_576 . ?
C42 C43 C44 121.8(5) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C39 118.1(5) . . ?
C43 C44 H44 121 . . ?
C39 C44 H44 121 . . ?
C46 C45 O8 106.3(4) . . ?
C46 C45 Sn2 132.3(3) . . ?
O8 C45 Sn2 120.8(3) . . ?
C46 C45 K2 120.0(3) . . ?
O8 C45 K2 55.31(18) . . ?
Sn2 C45 K2 94.30(13) . . ?
C45 C46 C47 111.2(4) . . ?
C45 C46 H46 124.4 . . ?
C47 C46 H46 124.4 . . ?
C48 C47 C52 117.5(4) . . ?
C48 C47 C46 105.5(4) . . ?
C52 C47 C46 136.9(4) . . ?
C49 C48 C47 124.3(4) . . ?
C49 C48 O8 126.5(4) . . ?
C47 C48 O8 109.2(4) . . ?
C49 C48 K2 102.3(3) . . ?
C47 C48 K2 115.7(3) . . ?
O8 C48 K2 46.98(18) . . ?
C48 C49 C50 116.6(4) . . ?
C48 C49 H49 121.7 . . ?
C50 C49 H49 121.7 . . ?
C51 C50 C49 120.6(5) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 121.6(5) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C47 119.3(4) . . ?
C51 C52 H52 120.3 . . ?
C47 C52 H52 120.3 . . ?
C54F C53 C54 111(4) . . ?
C54F C53 O9 6(5) . . ?
C54 C53 O9 111(4) . . ?
C54F C53 O9F 107(2) . . ?
C54 C53 O9F 9(4) . . ?
O9 C53 O9F 107(3) . . ?
C54F C53 Sn2 127.7(18) . . ?
C54 C53 Sn2 120(3) . . ?
O9 C53 Sn2 129(2) . . ?
O9F C53 Sn2 124.8(9) . . ?
C54F C53 K2 72.7(19) . . ?
C54 C53 K2 112(4) . . ?
O9 C53 K2 67(3) . . ?
O9F C53 K2 103.8(9) . . ?
Sn2 C53 K2 96.78(13) . . ?
C53 O9 C56 109(3) . . ?
C53 O9 K2 88(3) . . ?
C56 O9 K2 105(3) . . ?
C53 C54 C55 105(4) . . ?
C53 C54 H54 127.5 . . ?
C55 C54 H54 127.5 . . ?
C55 O9F C53 109.3(12) . . ?
C53 C54F C56 109(2) . . ?
C53 C54F K2 82.8(19) . . ?
C56 C54F K2 99(2) . . ?
C53 C54F H54F 125.5 . . ?
C56 C54F H54F 125.5 . . ?
K2 C54F H54F 88.4 . . ?
C56 C55 O9F 108.6(5) . . ?
C56 C55 C60 123.4(4) . . ?
O9F C55 C60 128.0(6) . . ?
C56 C55 C54 108.3(16) . . ?
O9F C55 C54 7(4) . . ?
C60 C55 C54 127.9(15) . . ?
C55 C56 C57 119.3(4) . . ?
C55 C56 O9 106.0(13) . . ?
C57 C56 O9 134.6(13) . . ?
C55 C56 C54F 105.5(10) . . ?
C57 C56 C54F 135.1(10) . . ?
O9 C56 C54F 5(4) . . ?
C58 C57 C56 117.7(5) . . ?
C58 C57 H57 121.2 . . ?
C56 C57 H57 121.2 . . ?
C59 C58 C57 121.4(4) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C60 C59 C58 122.2(4) . . ?
C60 C59 H59 118.9 . . ?
C58 C59 H59 118.9 . . ?
C59 C60 C55 116.0(4) . . ?
C59 C60 H60 122 . . ?
C55 C60 H60 122 . . ?
O10 C61 C62 107.2(7) . . ?
O10 C61 H61A 110.3 . . ?
C62 C61 H61A 110.3 . . ?
O10 C61 H61B 110.3 . . ?
C62 C61 H61B 110.3 . . ?
H61A C61 H61B 108.5 . . ?
C61 C62 C63 107.2(7) . . ?
C61 C62 H62A 110.3 . . ?
C63 C62 H62A 110.3 . . ?
C61 C62 H62B 110.3 . . ?
C63 C62 H62B 110.3 . . ?
H62A C62 H62B 108.5 . . ?
C62 C63 C64 103.2(7) . . ?
C62 C63 H63A 111.1 . . ?
C64 C63 H63A 111.1 . . ?
C62 C63 H63B 111.1 . . ?
C64 C63 H63B 111.1 . . ?
H63A C63 H63B 109.1 . . ?
O10 C64 C63 105.0(5) . . ?
O10 C64 H64A 110.7 . . ?
C63 C64 H64A 110.7 . . ?
O10 C64 H64B 110.7 . . ?
C63 C64 H64B 110.7 . . ?
H64A C64 H64B 108.8 . . ?
C65 O11 C68 107.6(7) . . ?
C65 O11 K2 126.8(8) . . ?
C68 O11 K2 118.1(9) . . ?
O11 C65 C66 104.4(8) . . ?
O11 C65 H65A 110.9 . . ?
C66 C65 H65A 110.9 . . ?
O11 C65 H65B 110.9 . . ?
C66 C65 H65B 110.9 . . ?
H65A C65 H65B 108.9 . . ?
C65 C66 C67 105.2(9) . . ?
C65 C66 H66A 110.7 . . ?
C67 C66 H66A 110.7 . . ?
C65 C66 H66B 110.7 . . ?
C67 C66 H66B 110.7 . . ?
H66A C66 H66B 108.8 . . ?
C68 C67 C66 103.3(8) . . ?
C68 C67 H67A 111.1 . . ?
C66 C67 H67A 111.1 . . ?
C68 C67 H67B 111.1 . . ?
C66 C67 H67B 111.1 . . ?
H67A C67 H67B 109.1 . . ?
O11 C68 C67 109.4(8) . . ?
O11 C68 K2 41.1(6) . . ?
C67 C68 K2 131.9(9) . . ?
O11 C68 H68A 109.8 . . ?
C67 C68 H68A 109.8 . . ?
K2 C68 H68A 115.9 . . ?
O11 C68 H68B 109.8 . . ?
C67 C68 H68B 109.8 . . ?
K2 C68 H68B 69.5 . . ?
H68A C68 H68B 108.3 . . ?
C65F O11F C68F 107.1(9) . . ?
C65F O11F K2 121.6(9) . . ?
C68F O11F K2 129.2(8) . . ?
C66F C65F O11F 107.4(11) . . ?
C66F C65F H65C 110.2 . . ?
O11F C65F H65C 110.2 . . ?
C66F C65F H65D 110.2 . . ?
O11F C65F H65D 110.2 . . ?
H65C C65F H65D 108.5 . . ?
C65F C66F C67F 108.5(11) . . ?
C65F C66F H66C 110 . . ?
C67F C66F H66C 110 . . ?
C65F C66F H66D 110 . . ?
C67F C66F H66D 110 . . ?
H66C C66F H66D 108.4 . . ?
C68F C67F C66F 103.4(11) . . ?
C68F C67F H67C 111.1 . . ?
C66F C67F H67C 111.1 . . ?
C68F C67F H67D 111.1 . . ?
C66F C67F H67D 111.1 . . ?
H67C C67F H67D 109.1 . . ?
C67F C68F O11F 109.6(11) . . ?
C67F C68F H68C 109.8 . . ?
O11F C68F H68C 109.8 . . ?
C67F C68F H68D 109.8 . . ?
O11F C68F H68D 109.8 . . ?
H68C C68F H68D 108.2 . . ?
C4 O1 C1 107.2(3) . . ?
C4 O1 K1 113.8(2) . . ?
C1 O1 K1 100.88(19) . . ?
C12 O2 C9 107.1(3) . . ?
C12 O2 K1 121.2(2) . . ?
C9 O2 K1 119.6(2) . . ?
C36F O6 C33 103.6(14) . . ?
C36F O6 C36 35.5(17) . . ?
C33 O6 C36 109.5(5) . . ?
C36F O6 K1 129.0(12) . . ?
C33 O6 K1 124.4(3) . . ?
C36 O6 K1 123.3(4) . . ?
C40 O7 C37 106.2(3) . . ?
C40 O7 K2 126.3(3) . . ?
C37 O7 K2 122.4(2) . . ?
C48 O8 C45 107.7(3) . . ?
C48 O8 K2 111.5(2) . . ?
C45 O8 K2 99.4(2) . . ?
C64 O10 C61 106.3(5) . . ?
C64 O10 K2 118.6(3) . . ?
C61 O10 K2 134.2(4) . . ?
O4 K1 O5F 83.1(2) . . ?
O4 K1 O2 89.15(19) . . ?
O5F K1 O2 168.84(15) . . ?
O4 K1 O6 88.7(2) . . ?
O5F K1 O6 80.89(17) . . ?
O2 K1 O6 90.99(11) . . ?
O4 K1 O1 95.9(2) . . ?
O5F K1 O1 99.54(15) . . ?
O2 K1 O1 89.18(8) . . ?
O6 K1 O1 175.40(10) . . ?
O4 K1 O3 163.4(3) . . ?
O5F K1 O3 112.0(2) . . ?
O2 K1 O3 74.9(2) . . ?
O6 K1 O3 87.1(3) . . ?
O1 K1 O3 88.5(3) . . ?
O4 K1 O4F 10.4(5) . . ?
O5F K1 O4F 93.3(5) . . ?
O2 K1 O4F 79.3(5) . . ?
O6 K1 O4F 92.4(7) . . ?
O1 K1 O4F 92.2(7) . . ?
O3 K1 O4F 154.2(5) . . ?
O4 K1 O5 96.3(3) . . ?
O5F K1 O5 27.86(18) . . ?
O2 K1 O5 162.61(17) . . ?
O6 K1 O5 105.58(19) . . ?
O1 K1 O5 73.88(17) . . ?
O3 K1 O5 100.3(3) . . ?
O4F K1 O5 104.7(6) . . ?
O4 K1 C18F 163.0(6) . . ?
O5F K1 C18F 112.4(5) . . ?
O2 K1 C18F 74.5(5) . . ?
O6 K1 C18F 87.0(8) . . ?
O1 K1 C18F 88.6(9) . . ?
O3 K1 C18F 0.4(8) . . ?
O4F K1 C18F 153.8(7) . . ?
O5 K1 C18F 100.7(6) . . ?
O4 K1 C17 153.7(2) . . ?
O5F K1 C17 115.51(15) . . ?
O2 K1 C17 74.56(8) . . ?
O6 K1 C17 111.61(10) . . ?
O1 K1 C17 64.03(8) . . ?
O3 K1 C17 24.6(3) . . ?
O4F K1 C17 144.4(6) . . ?
O5 K1 C17 94.04(17) . . ?
C18F K1 C17 24.6(8) . . ?
O4 K1 C1 95.6(2) . . ?
O5F K1 C1 123.87(15) . . ?
O2 K1 C1 64.73(8) . . ?
O6 K1 C1 155.18(11) . . ?
O1 K1 C1 24.46(7) . . ?
O3 K1 C1 81.8(3) . . ?
O4F K1 C1 88.3(6) . . ?
O5 K1 C1 98.22(18) . . ?
C18F K1 C1 81.7(8) . . ?
C17 K1 C1 58.90(8) . . ?
O4 K1 C32F 105.4(3) . . ?
O5F K1 C32F 22.5(2) . . ?
O2 K1 C32F 162.3(2) . . ?
O6 K1 C32F 79.5(3) . . ?
O1 K1 C32F 99.1(3) . . ?
O3 K1 C32F 89.6(3) . . ?
O4F K1 C32F 115.7(5) . . ?
O5 K1 C32F 27.8(3) . . ?
C18F K1 C32F 89.9(5) . . ?
C17 K1 C32F 94.9(3) . . ?
C1 K1 C32F 122.3(3) . . ?
O11 K2 O11F 11.8(4) . . ?
O11 K2 O10 90.1(3) . . ?
O11F K2 O10 80.7(3) . . ?
O11 K2 O8 84.1(3) . . ?
O11F K2 O8 94.8(3) . . ?
O10 K2 O8 165.86(12) . . ?
O11 K2 O7 173.5(2) . . ?
O11F K2 O7 167.8(3) . . ?
O10 K2 O7 94.89(11) . . ?
O8 K2 O7 92.03(9) . . ?
O11 K2 O9 107.0(11) . . ?
O11F K2 O9 101.9(11) . . ?
O10 K2 O9 102.3(5) . . ?
O8 K2 O9 91.7(5) . . ?
O7 K2 O9 67.8(11) . . ?
O11 K2 C54F 107.7(8) . . ?
O11F K2 C54F 102.6(8) . . ?
O10 K2 C54F 102.8(4) . . ?
O8 K2 C54F 91.2(4) . . ?
O7 K2 C54F 67.1(8) . . ?
O9 K2 C54F 0.9(16) . . ?
O11 K2 C53 104.2(2) . . ?
O11F K2 C53 104.2(3) . . ?
O10 K2 C53 127.29(12) . . ?
O8 K2 C53 66.76(10) . . ?
O7 K2 C53 69.42(9) . . ?
O9 K2 C53 25.0(5) . . ?
C54F K2 C53 24.5(4) . . ?
O11 K2 C42 100.2(3) . 2_576 ?
O11F K2 C42 106.5(4) . 2_576 ?
O10 K2 C42 86.42(13) . 2_576 ?
O8 K2 C42 82.00(11) . 2_576 ?
O7 K2 C42 84.43(15) . 2_576 ?
O9 K2 C42 151.3(11) . 2_576 ?
C54F K2 C42 150.5(7) . 2_576 ?
C53 K2 C42 137.56(14) . 2_576 ?
O11 K2 C45 109.3(3) . . ?
O11F K2 C45 119.8(3) . . ?
O10 K2 C45 157.54(12) . . ?
O8 K2 C45 25.24(9) . . ?
O7 K2 C45 66.81(9) . . ?
O9 K2 C45 83.3(6) . . ?
C54F K2 C45 82.6(4) . . ?
C53 K2 C45 60.19(10) . . ?
C42 K2 C45 79.19(13) 2_576 . ?
O11 K2 C48 77.0(3) . . ?
O11F K2 C48 88.8(3) . . ?
O10 K2 C48 144.36(12) . . ?
O8 K2 C48 21.52(9) . . ?
O7 K2 C48 101.12(9) . . ?
O9 K2 C48 113.2(5) . . ?
C54F K2 C48 112.7(4) . . ?
C53 K2 C48 88.26(11) . . ?
C42 K2 C48 64.01(11) 2_576 . ?
C45 K2 C48 38.80(11) . . ?
O11 K2 C68 20.8(3) . . ?
O11F K2 C68 19.8(4) . . ?
O10 K2 C68 95.8(2) . . ?
O8 K2 C68 83.2(3) . . ?
O7 K2 C68 153.5(2) . . ?
O9 K2 C68 86.2(11) . . ?
C54F K2 C68 86.9(8) . . ?
C53 K2 C68 84.83(19) . . ?
C42 K2 C68 120.4(3) 2_576 . ?
C45 K2 C68 106.3(2) . . ?
C48 K2 C68 83.8(3) . . ?
C9 Sn1 C9 180 2_665 . ?
C9 Sn1 C17 89.99(12) 2_665 2_665 ?
C9 Sn1 C17 90.01(12) . 2_665 ?
C9 Sn1 C17 90.01(12) 2_665 . ?
C9 Sn1 C17 89.99(12) . . ?
C17 Sn1 C17 180 2_665 . ?
C9 Sn1 C1 92.70(12) 2_665 2_665 ?
C9 Sn1 C1 87.30(12) . 2_665 ?
C17 Sn1 C1 92.14(12) 2_665 2_665 ?
C17 Sn1 C1 87.86(12) . 2_665 ?
C9 Sn1 C1 87.30(12) 2_665 . ?
C9 Sn1 C1 92.70(12) . . ?
C17 Sn1 C1 87.86(12) 2_665 . ?
C17 Sn1 C1 92.14(12) . . ?
C1 Sn1 C1 180.0000(10) 2_665 . ?
C9 Sn1 K1 61.07(8) 2_665 2_665 ?
C9 Sn1 K1 118.93(8) . 2_665 ?
C17 Sn1 K1 52.51(9) 2_665 2_665 ?
C17 Sn1 K1 127.49(9) . 2_665 ?
C1 Sn1 K1 54.38(9) 2_665 2_665 ?
C1 Sn1 K1 125.62(9) . 2_665 ?
C9 Sn1 K1 118.93(8) 2_665 . ?
C9 Sn1 K1 61.07(8) . . ?
C17 Sn1 K1 127.49(9) 2_665 . ?
C17 Sn1 K1 52.51(9) . . ?
C1 Sn1 K1 125.62(9) 2_665 . ?
C1 Sn1 K1 54.38(9) . . ?
K1 Sn1 K1 180 2_665 . ?
C37 Sn2 C37 180.000(2) . 2_676 ?
C37 Sn2 C53 92.29(14) . 2_676 ?
C37 Sn2 C53 87.71(14) 2_676 2_676 ?
C37 Sn2 C53 87.71(14) . . ?
C37 Sn2 C53 92.29(14) 2_676 . ?
C53 Sn2 C53 180.0000(10) 2_676 . ?
C37 Sn2 C45 86.70(15) . 2_676 ?
C37 Sn2 C45 93.30(15) 2_676 2_676 ?
C53 Sn2 C45 92.51(15) 2_676 2_676 ?
C53 Sn2 C45 87.49(15) . 2_676 ?
C37 Sn2 C45 93.30(15) . . ?
C37 Sn2 C45 86.70(15) 2_676 . ?
C53 Sn2 C45 87.49(15) 2_676 . ?
C53 Sn2 C45 92.51(15) . . ?
C45 Sn2 C45 180.0000(10) 2_676 . ?
C37 Sn2 K2 64.81(11) . . ?
C37 Sn2 K2 115.19(11) 2_676 . ?
C53 Sn2 K2 129.57(11) 2_676 . ?
C53 Sn2 K2 50.43(11) . . ?
C45 Sn2 K2 127.36(10) 2_676 . ?
C45 Sn2 K2 52.64(10) . . ?
C37 Sn2 K2 115.19(11) . 2_676 ?
C37 Sn2 K2 64.81(11) 2_676 2_676 ?
C53 Sn2 K2 50.43(11) 2_676 2_676 ?
C53 Sn2 K2 129.57(11) . 2_676 ?
C45 Sn2 K2 52.64(10) 2_676 2_676 ?
C45 Sn2 K2 127.36(10) . 2_676 ?
K2 Sn2 K2 180 . 2_676 ?
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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# Please retain this information to preserve the provenance of 
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data_x2264
_database_code_depnum_ccdc_archive 'CCDC 1536228'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_date             2016-09-18T14:36:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H12 O4 Sn'
_chemical_formula_sum            'C16 H12 O4 Sn'
_chemical_formula_weight         386.95
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   10.9577(2)
_cell_length_b                   10.9577(2)
_cell_length_c                   6.2808(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     754.14(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2173
_cell_measurement_theta_min      2.608
_cell_measurement_theta_max      31.367

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needles
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             380
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.706
_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_absorpt_correction_T_min  0.69237
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.029582
_diffrn_orient_matrix_ub_12      -0.0570112
_diffrn_orient_matrix_ub_13      0.0139808
_diffrn_orient_matrix_ub_21      -0.0568117
_diffrn_orient_matrix_ub_22      -0.0303664
_diffrn_orient_matrix_ub_23      -0.0110648
_diffrn_orient_matrix_ub_31      0.0093249
_diffrn_orient_matrix_ub_32      -0.0041773
_diffrn_orient_matrix_ub_33      -0.1115231
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_number            6800
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             1142
_reflns_number_gt                918
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_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.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0131P)²+0.9368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1142
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0536
_refine_ls_wR_factor_gt          0.05
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.067

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 1 0 0 0.02172(9) Uani 1 4 d S . .
C1 C 0.8428(3) 0.0172(3) 0.1929(5) 0.0233(6) Uani 1 1 d . . .
C2 C 0.8111(3) 0.1031(3) 0.3340(6) 0.0387(8) Uani 1 1 d . . .
H2 H 0.8549 0.1755 0.3677 0.046 Uiso 1 1 calc R . .
C3 C 0.6965(4) 0.0632(5) 0.4246(6) 0.0506(12) Uani 1 1 d . . .
H3 H 0.6513 0.1035 0.5329 0.061 Uiso 1 1 calc R . .
C4 C 0.6669(3) -0.0388(4) 0.3294(7) 0.0457(10) Uani 1 1 d . . .
H4 H 0.5947 -0.0841 0.3571 0.055 Uiso 1 1 calc R . .
O1 O 0.7543(2) -0.0712(2) 0.1843(5) 0.0408(6) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sn1 C1 2.114(3) 2_755 ?
Sn1 C1 2.114(3) 3_665 ?
Sn1 C1 2.114(3) . ?
Sn1 C1 2.114(3) 4_645 ?
C1 C2 1.339(4) . ?
C1 O1 1.372(4) . ?
C2 C3 1.446(6) . ?
C2 H2 0.95 . ?
C3 C4 1.309(6) . ?
C3 H3 0.95 . ?
C4 O1 1.369(4) . ?
C4 H4 0.95 . ?

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
C1 Sn1 C1 109.17(8) 2_755 3_665 ?
C1 Sn1 C1 110.08(15) 2_755 . ?
C1 Sn1 C1 109.17(8) 3_665 . ?
C1 Sn1 C1 109.17(8) 2_755 4_645 ?
C1 Sn1 C1 110.08(15) 3_665 4_645 ?
C1 Sn1 C1 109.17(8) . 4_645 ?
C2 C1 O1 109.8(3) . . ?
C2 C1 Sn1 130.8(3) . . ?
O1 C1 Sn1 119.4(2) . . ?
C1 C2 C3 105.9(3) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 H2 127.1 . . ?
C4 C3 C2 107.1(3) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C3 C4 O1 110.6(4) . . ?
C3 C4 H4 124.7 . . ?
O1 C4 H4 124.7 . . ?
C4 O1 C1 106.6(3) . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x2129
_database_code_depnum_ccdc_archive 'CCDC 1536224'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_date             2016-09-14T09:19:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H38 Li2 O8 Sn'
_chemical_formula_sum            'C32 H38 Li2 O8 Sn'
_chemical_formula_weight         683.19

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5043(4)
_cell_length_b                   10.5786(4)
_cell_length_c                   16.1355(5)
_cell_angle_alpha                101.143(3)
_cell_angle_beta                 90.176(3)
_cell_angle_gamma                102.155(3)
_cell_volume                     1554.41(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    8767
_cell_measurement_theta_min      2.792
_cell_measurement_theta_max      32.531

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_T_max  0.8451

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0273134
_diffrn_orient_matrix_ub_12      -0.0438339
_diffrn_orient_matrix_ub_13      -0.0383718
_diffrn_orient_matrix_ub_21      0.0637555
_diffrn_orient_matrix_ub_22      -0.0250991
_diffrn_orient_matrix_ub_23      -0.0023627
_diffrn_orient_matrix_ub_31      -0.0320821
_diffrn_orient_matrix_ub_32      -0.0484319
_diffrn_orient_matrix_ub_33      0.0230991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_number            17098
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             9487
_reflns_number_gt                7067
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_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.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0266P)²+0.3712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9487
_refine_ls_number_parameters     395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 -0.1447(2) 0.29831(18) 0.50166(12) 0.0188(4) Uani 1 1 d . . .
C2 C -0.1453(3) 0.1775(2) 0.45593(14) 0.0310(5) Uani 1 1 d . . .
H2 H -0.0806 0.1582 0.4128 0.037 Uiso 1 1 calc R . .
C3 C -0.2581(3) 0.0823(2) 0.48209(14) 0.0298(5) Uani 1 1 d . . .
H3 H -0.282 -0.01 0.46 0.036 Uiso 1 1 calc R . .
C4 C -0.3225(2) 0.14831(19) 0.54309(13) 0.0241(4) Uani 1 1 d . . .
H4 H -0.4018 0.1103 0.5725 0.029 Uiso 1 1 calc R . .
C5 C -0.0432(2) 0.47240(18) 0.35928(12) 0.0182(4) Uani 1 1 d . . .
C6 C -0.1624(2) 0.4383(2) 0.30699(13) 0.0260(4) Uani 1 1 d . . .
H6 H -0.2587 0.417 0.3241 0.031 Uiso 1 1 calc R . .
C7 C -0.1212(3) 0.4394(2) 0.22188(13) 0.0293(5) Uani 1 1 d . . .
H7 H -0.1835 0.4196 0.1728 0.035 Uiso 1 1 calc R . .
C8 C 0.0219(3) 0.4739(2) 0.22523(12) 0.0261(4) Uani 1 1 d . . .
H8 H 0.0792 0.4825 0.1777 0.031 Uiso 1 1 calc R . .
C9 C 0.1906(2) 0.40246(18) 0.47712(12) 0.0190(4) Uani 1 1 d . . .
C10 C 0.2311(3) 0.3019(2) 0.50316(16) 0.0379(6) Uani 1 1 d . . .
H10 H 0.1762 0.2479 0.5374 0.045 Uiso 1 1 calc R . .
C11 C 0.3684(3) 0.2876(2) 0.47202(14) 0.0309(5) Uani 1 1 d . . .
H11 H 0.4212 0.2246 0.4818 0.037 Uiso 1 1 calc R . .
C12 C 0.4070(2) 0.3793(2) 0.42698(15) 0.0312(5) Uani 1 1 d . . .
H12 H 0.4945 0.3938 0.3985 0.037 Uiso 1 1 calc R . .
C13 C 0.3654(2) -0.20153(18) 0.01173(12) 0.0196(4) Uani 1 1 d . . .
C14 C 0.3885(3) -0.3256(2) -0.01026(14) 0.0278(5) Uani 1 1 d . . .
H14 H 0.4707 -0.3484 -0.0375 0.033 Uiso 1 1 calc R . .
C15 C 0.2704(3) -0.4167(2) 0.01390(14) 0.0298(5) Uani 1 1 d . . .
H15 H 0.2596 -0.5096 0.0058 0.036 Uiso 1 1 calc R . .
C16 C 0.1790(2) -0.3468(2) 0.04970(15) 0.0301(5) Uani 1 1 d . . .
H16 H 0.0897 -0.3826 0.0713 0.036 Uiso 1 1 calc R . .
C17 C 0.5165(2) 0.05729(18) 0.14165(12) 0.0192(4) Uani 1 1 d . . .
C18 C 0.6215(2) 0.1221(2) 0.20007(13) 0.0252(4) Uani 1 1 d . . .
H18 H 0.7186 0.1562 0.1885 0.03 Uiso 1 1 calc R . .
C19 C 0.5639(3) 0.1315(2) 0.28256(13) 0.0296(5) Uani 1 1 d . . .
H19 H 0.6146 0.1722 0.335 0.036 Uiso 1 1 calc R . .
C20 C 0.4262(3) 0.0723(2) 0.27116(13) 0.0285(5) Uani 1 1 d . . .
H20 H 0.3607 0.064 0.3152 0.034 Uiso 1 1 calc R . .
C21 C 0.6971(2) -0.08768(19) 0.00326(12) 0.0195(4) Uani 1 1 d . . .
C22 C 0.7333(2) -0.1668(2) 0.05232(13) 0.0275(5) Uani 1 1 d . . .
H22 H 0.6795 -0.1941 0.0977 0.033 Uiso 1 1 calc R . .
C23 C 0.8642(2) -0.2032(2) 0.02573(13) 0.0268(4) Uani 1 1 d . . .
H23 H 0.9129 -0.2586 0.0494 0.032 Uiso 1 1 calc R . .
C24 C 0.9051(2) -0.1448(2) -0.03851(14) 0.0277(5) Uani 1 1 d . . .
H24 H 0.9897 -0.1514 -0.0687 0.033 Uiso 1 1 calc R . .
C25 C -0.4429(2) 0.2713(2) 0.75408(14) 0.0275(5) Uani 1 1 d . . .
H25A H -0.4424 0.2713 0.8154 0.033 Uiso 1 1 calc R . .
H25B H -0.377 0.2154 0.7281 0.033 Uiso 1 1 calc R . .
C26 C -0.5918(3) 0.2131(2) 0.71654(16) 0.0377(6) Uani 1 1 d . . .
H26A H -0.6599 0.2598 0.7479 0.057 Uiso 1 1 calc R . .
H26B H -0.6176 0.1196 0.7198 0.057 Uiso 1 1 calc R . .
H26C H -0.5954 0.2218 0.6572 0.057 Uiso 1 1 calc R . .
C27 C -0.4695(3) 0.4949(2) 0.78743(15) 0.0314(5) Uani 1 1 d . . .
H27A H -0.4961 0.4709 0.8425 0.038 Uiso 1 1 calc R . .
H27B H -0.5593 0.4909 0.7548 0.038 Uiso 1 1 calc R . .
C28 C -0.3784(3) 0.6315(2) 0.80142(15) 0.0345(5) Uani 1 1 d . . .
H28A H -0.294 0.637 0.838 0.052 Uiso 1 1 calc R . .
H28B H -0.4346 0.6946 0.8284 0.052 Uiso 1 1 calc R . .
H28C H -0.3468 0.6525 0.747 0.052 Uiso 1 1 calc R . .
C29 C -0.0298(2) 0.0237(2) 0.23083(15) 0.0287(5) Uani 1 1 d . . .
H29A H -0.097 -0.0012 0.2745 0.034 Uiso 1 1 calc R . .
H29B H -0.0871 0.0192 0.1786 0.034 Uiso 1 1 calc R . .
C30 C 0.0561(3) 0.1601(2) 0.26038(15) 0.0339(5) Uani 1 1 d . . .
H30A H 0.1085 0.1651 0.3137 0.051 Uiso 1 1 calc R . .
H30B H -0.0085 0.222 0.2692 0.051 Uiso 1 1 calc R . .
H30C H 0.1249 0.183 0.2177 0.051 Uiso 1 1 calc R . .
C31 C 0.0115(3) -0.1916(2) 0.23640(16) 0.0372(6) Uani 1 1 d . . .
H31A H 0.0747 -0.2522 0.2138 0.045 Uiso 1 1 calc R . .
H31B H -0.0854 -0.2285 0.2086 0.045 Uiso 1 1 calc R . .
C32 C 0.0008(3) -0.1870(3) 0.32780(15) 0.0439(6) Uani 1 1 d . . .
H32A H 0.0943 -0.1433 0.3567 0.066 Uiso 1 1 calc R . .
H32B H -0.0267 -0.277 0.3382 0.066 Uiso 1 1 calc R . .
H32C H -0.0721 -0.1376 0.3495 0.066 Uiso 1 1 calc R . .
O1 O -0.25765(16) 0.28024(13) 0.55775(9) 0.0230(3) Uani 1 1 d . . .
O2 O 0.07497(15) 0.49529(13) 0.30707(8) 0.0205(3) Uani 1 1 d . . .
O3 O 0.30255(16) 0.45109(14) 0.42715(10) 0.0283(3) Uani 1 1 d . . .
O4 O 0.80709(16) -0.07322(14) -0.05494(9) 0.0245(3) Uani 1 1 d . . .
O5 O 0.23194(16) -0.21418(13) 0.05118(10) 0.0268(3) Uani 1 1 d . . .
O6 O 0.39112(16) 0.02451(14) 0.18654(8) 0.0232(3) Uani 1 1 d . . .
O7 O -0.39040(16) 0.40386(13) 0.74180(9) 0.0239(3) Uani 1 1 d . . .
O8 O 0.06668(17) -0.06584(14) 0.21446(9) 0.0271(3) Uani 1 1 d . . .
Sn1 Sn 0 0.5 0.5 0.01503(5) Uani 1 2 d S . .
Sn2 Sn 0.5 0 0 0.01574(5) Uani 1 2 d S . .
Li1 Li -0.2705(4) 0.4327(3) 0.6464(2) 0.0231(7) Uani 1 1 d . . .
Li2 Li 0.2047(4) -0.0505(3) 0.1279(2) 0.0252(8) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.346(3) . ?
C1 O1 1.412(2) . ?
C1 Sn1 2.2871(18) . ?
C2 C3 1.434(3) . ?
C2 H2 0.95 . ?
C3 C4 1.322(3) . ?
C3 H3 0.95 . ?
C4 O1 1.376(2) . ?
C4 H4 0.95 . ?
C5 C6 1.353(3) . ?
C5 O2 1.415(2) . ?
C5 Sn1 2.2577(19) . ?
C6 C7 1.431(3) . ?
C6 H6 0.95 . ?
C7 C8 1.330(3) . ?
C7 H7 0.95 . ?
C8 O2 1.372(2) . ?
C8 H8 0.95 . ?
C9 C10 1.342(3) . ?
C9 O3 1.408(2) . ?
C9 Sn1 2.2643(19) . ?
C10 C11 1.426(3) . ?
C10 H10 0.95 . ?
C11 C12 1.315(3) . ?
C11 H11 0.95 . ?
C12 O3 1.370(2) . ?
C12 H12 0.95 . ?
C13 C14 1.356(3) . ?
C13 O5 1.414(2) . ?
C13 Sn2 2.2862(18) . ?
C14 C15 1.426(3) . ?
C14 H14 0.95 . ?
C15 C16 1.320(3) . ?
C15 H15 0.95 . ?
C16 O5 1.383(2) . ?
C16 H16 0.95 . ?
C17 C18 1.346(3) . ?
C17 O6 1.412(2) . ?
C17 Sn2 2.2446(19) . ?
C18 C19 1.435(3) . ?
C18 H18 0.95 . ?
C19 C20 1.322(3) . ?
C19 H19 0.95 . ?
C20 O6 1.375(2) . ?
C20 H20 0.95 . ?
C21 C22 1.350(3) . ?
C21 O4 1.412(2) . ?
C21 Sn2 2.263(2) . ?
C22 C23 1.422(3) . ?
C22 H22 0.95 . ?
C23 C24 1.326(3) . ?
C23 H23 0.95 . ?
C24 O4 1.372(2) . ?
C24 H24 0.95 . ?
C25 O7 1.438(2) . ?
C25 C26 1.494(3) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 O7 1.439(2) . ?
C27 C28 1.495(3) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 O8 1.442(2) . ?
C29 C30 1.486(3) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 O8 1.435(3) . ?
C31 C32 1.471(3) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
O1 Li1 1.963(4) . ?
O2 Li1 1.942(4) 2_566 ?
O3 Li1 1.931(4) 2_566 ?
O4 Li2 1.941(4) 2_655 ?
O5 Li2 1.990(4) . ?
O6 Li2 1.942(4) . ?
O7 Li1 1.951(4) . ?
O8 Li2 1.925(4) . ?
Sn1 C5 2.2577(19) 2_566 ?
Sn1 C9 2.2643(19) 2_566 ?
Sn1 C1 2.2871(18) 2_566 ?
Sn2 C17 2.2446(19) 2_655 ?
Sn2 C21 2.263(2) 2_655 ?
Sn2 C13 2.2862(18) 2_655 ?
Li1 O3 1.931(4) 2_566 ?
Li1 O2 1.942(4) 2_566 ?
Li2 O4 1.941(4) 2_655 ?

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
C2 C1 O1 105.66(16) . . ?
C2 C1 Sn1 131.55(15) . . ?
O1 C1 Sn1 122.78(12) . . ?
C1 C2 C3 109.70(19) . . ?
C1 C2 H2 125.2 . . ?
C3 C2 H2 125.2 . . ?
C4 C3 C2 106.36(18) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
C3 C4 O1 109.98(18) . . ?
C3 C4 H4 125 . . ?
O1 C4 H4 125 . . ?
C6 C5 O2 105.94(16) . . ?
C6 C5 Sn1 135.31(15) . . ?
O2 C5 Sn1 118.75(13) . . ?
C5 C6 C7 109.48(19) . . ?
C5 C6 H6 125.3 . . ?
C7 C6 H6 125.3 . . ?
C8 C7 C6 106.24(19) . . ?
C8 C7 H7 126.9 . . ?
C6 C7 H7 126.9 . . ?
C7 C8 O2 110.38(18) . . ?
C7 C8 H8 124.8 . . ?
O2 C8 H8 124.8 . . ?
C10 C9 O3 104.97(17) . . ?
C10 C9 Sn1 134.64(15) . . ?
O3 C9 Sn1 120.35(12) . . ?
C9 C10 C11 110.29(19) . . ?
C9 C10 H10 124.9 . . ?
C11 C10 H10 124.9 . . ?
C12 C11 C10 106.06(19) . . ?
C12 C11 H11 127 . . ?
C10 C11 H11 127 . . ?
C11 C12 O3 110.07(19) . . ?
C11 C12 H12 125 . . ?
O3 C12 H12 125 . . ?
C14 C13 O5 105.82(16) . . ?
C14 C13 Sn2 132.53(15) . . ?
O5 C13 Sn2 121.60(12) . . ?
C13 C14 C15 109.49(19) . . ?
C13 C14 H14 125.3 . . ?
C15 C14 H14 125.3 . . ?
C16 C15 C14 106.75(19) . . ?
C16 C15 H15 126.6 . . ?
C14 C15 H15 126.6 . . ?
C15 C16 O5 110.21(19) . . ?
C15 C16 H16 124.9 . . ?
O5 C16 H16 124.9 . . ?
C18 C17 O6 106.24(16) . . ?
C18 C17 Sn2 135.51(15) . . ?
O6 C17 Sn2 118.24(13) . . ?
C17 C18 C19 109.3(2) . . ?
C17 C18 H18 125.4 . . ?
C19 C18 H18 125.4 . . ?
C20 C19 C18 106.38(19) . . ?
C20 C19 H19 126.8 . . ?
C18 C19 H19 126.8 . . ?
C19 C20 O6 110.33(18) . . ?
C19 C20 H20 124.8 . . ?
O6 C20 H20 124.8 . . ?
C22 C21 O4 105.68(17) . . ?
C22 C21 Sn2 131.06(15) . . ?
O4 C21 Sn2 123.14(13) . . ?
C21 C22 C23 109.66(18) . . ?
C21 C22 H22 125.2 . . ?
C23 C22 H22 125.2 . . ?
C24 C23 C22 106.57(19) . . ?
C24 C23 H23 126.7 . . ?
C22 C23 H23 126.7 . . ?
C23 C24 O4 109.98(19) . . ?
C23 C24 H24 125 . . ?
O4 C24 H24 125 . . ?
O7 C25 C26 112.61(19) . . ?
O7 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
O7 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 C28 109.29(18) . . ?
O7 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
O7 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 C29 C30 109.05(19) . . ?
O8 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
O8 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 C32 114.2(2) . . ?
O8 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
O8 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C4 O1 C1 108.30(15) . . ?
C4 O1 Li1 134.08(15) . . ?
C1 O1 Li1 116.85(15) . . ?
C8 O2 C5 107.96(16) . . ?
C8 O2 Li1 129.55(16) . 2_566 ?
C5 O2 Li1 122.00(15) . 2_566 ?
C12 O3 C9 108.58(15) . . ?
C12 O3 Li1 130.17(17) . 2_566 ?
C9 O3 Li1 119.42(16) . 2_566 ?
C24 O4 C21 108.12(15) . . ?
C24 O4 Li2 136.04(17) . 2_655 ?
C21 O4 Li2 115.50(16) . 2_655 ?
C16 O5 C13 107.71(15) . . ?
C16 O5 Li2 132.99(16) . . ?
C13 O5 Li2 114.45(15) . . ?
C20 O6 C17 107.79(16) . . ?
C20 O6 Li2 130.36(17) . . ?
C17 O6 Li2 121.19(15) . . ?
C25 O7 C27 112.34(15) . . ?
C25 O7 Li1 119.12(15) . . ?
C27 O7 Li1 125.79(16) . . ?
C31 O8 C29 113.76(16) . . ?
C31 O8 Li2 120.14(16) . . ?
C29 O8 Li2 120.42(16) . . ?
C5 Sn1 C5 180 2_566 . ?
C5 Sn1 C9 90.50(7) 2_566 2_566 ?
C5 Sn1 C9 89.50(7) . 2_566 ?
C5 Sn1 C9 89.50(7) 2_566 . ?
C5 Sn1 C9 90.50(7) . . ?
C9 Sn1 C9 180.00(10) 2_566 . ?
C5 Sn1 C1 89.05(7) 2_566 . ?
C5 Sn1 C1 90.95(7) . . ?
C9 Sn1 C1 90.74(7) 2_566 . ?
C9 Sn1 C1 89.26(7) . . ?
C5 Sn1 C1 90.95(7) 2_566 2_566 ?
C5 Sn1 C1 89.05(7) . 2_566 ?
C9 Sn1 C1 89.26(7) 2_566 2_566 ?
C9 Sn1 C1 90.74(7) . 2_566 ?
C1 Sn1 C1 180 . 2_566 ?
C17 Sn2 C17 180.00(3) . 2_655 ?
C17 Sn2 C21 89.63(7) . . ?
C17 Sn2 C21 90.37(7) 2_655 . ?
C17 Sn2 C21 90.37(7) . 2_655 ?
C17 Sn2 C21 89.63(7) 2_655 2_655 ?
C21 Sn2 C21 180.00(8) . 2_655 ?
C17 Sn2 C13 88.86(7) . . ?
C17 Sn2 C13 91.14(7) 2_655 . ?
C21 Sn2 C13 87.38(7) . . ?
C21 Sn2 C13 92.62(7) 2_655 . ?
C17 Sn2 C13 91.14(7) . 2_655 ?
C17 Sn2 C13 88.86(7) 2_655 2_655 ?
C21 Sn2 C13 92.62(7) . 2_655 ?
C21 Sn2 C13 87.38(7) 2_655 2_655 ?
C13 Sn2 C13 180.00(14) . 2_655 ?
O3 Li1 O2 104.67(17) 2_566 2_566 ?
O3 Li1 O7 122.38(19) 2_566 . ?
O2 Li1 O7 106.55(18) 2_566 . ?
O3 Li1 O1 97.42(17) 2_566 . ?
O2 Li1 O1 105.37(18) 2_566 . ?
O7 Li1 O1 118.65(17) . . ?
O8 Li2 O4 117.85(19) . 2_655 ?
O8 Li2 O6 106.13(18) . . ?
O4 Li2 O6 102.17(17) 2_655 . ?
O8 Li2 O5 118.61(18) . . ?
O4 Li2 O5 105.49(17) 2_655 . ?
O6 Li2 O5 104.56(18) . . ?
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x2294
_database_code_depnum_ccdc_archive 'CCDC 1536229'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_date             2016-09-18T16:02:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H20 O4 Sn'
_chemical_formula_sum            'C32 H20 O4 Sn'
_chemical_formula_weight         587.17

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4701(6)
_cell_length_b                   11.1005(6)
_cell_length_c                   11.5891(8)
_cell_angle_alpha                70.115(6)
_cell_angle_beta                 74.760(5)
_cell_angle_gamma                74.926(5)
_cell_volume                     1200.26(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2199
_cell_measurement_theta_min      2.551
_cell_measurement_theta_max      24.063

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.103
_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_absorpt_correction_T_min  0.99065
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0336106
_diffrn_orient_matrix_ub_12      -0.0536746
_diffrn_orient_matrix_ub_13      0.0213016
_diffrn_orient_matrix_ub_21      0.020448
_diffrn_orient_matrix_ub_22      -0.0190024
_diffrn_orient_matrix_ub_23      0.0583441
_diffrn_orient_matrix_ub_31      -0.0596915
_diffrn_orient_matrix_ub_32      0.0392982
_diffrn_orient_matrix_ub_33      0.0232482
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_number            8995
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             4900
_reflns_number_gt                3742
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_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.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0246P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4900
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.05
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.116

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'

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 0.5801(4) 0.4880(4) 0.2741(4) 0.0256(10) Uani 1 1 d . . .
C2 C 0.5161(4) 0.6135(4) 0.2497(4) 0.0248(10) Uani 1 1 d . . .
H2 H 0.5353 0.6797 0.2737 0.03 Uiso 1 1 calc R . .
C3 C 0.4137(4) 0.6296(4) 0.1810(4) 0.0239(10) Uani 1 1 d . . .
C4 C 0.4232(4) 0.5072(4) 0.1687(4) 0.0279(11) Uani 1 1 d . . .
C5 C 0.3415(5) 0.4787(4) 0.1099(5) 0.0399(13) Uani 1 1 d . . .
H5 H 0.3507 0.3937 0.1037 0.048 Uiso 1 1 calc R . .
C6 C 0.2455(5) 0.5813(4) 0.0607(5) 0.0367(13) Uani 1 1 d . . .
H6 H 0.1867 0.5667 0.0189 0.044 Uiso 1 1 calc R . .
C7 C 0.2322(4) 0.7048(4) 0.0705(4) 0.0311(12) Uani 1 1 d . . .
H7 H 0.1642 0.7728 0.036 0.037 Uiso 1 1 calc R . .
C8 C 0.3158(4) 0.7308(4) 0.1294(4) 0.0282(11) Uani 1 1 d . . .
H8 H 0.3068 0.8163 0.1347 0.034 Uiso 1 1 calc R . .
C9 C 0.8131(4) 0.5150(4) 0.4161(4) 0.0295(11) Uani 1 1 d . . .
C10 C 0.9163(4) 0.5719(4) 0.3527(4) 0.0241(10) Uani 1 1 d . . .
H10 H 0.9768 0.5537 0.281 0.029 Uiso 1 1 calc R . .
C11 C 0.9222(4) 0.6641(4) 0.4085(4) 0.0300(11) Uani 1 1 d . . .
C12 C 0.8164(4) 0.6604(4) 0.5077(4) 0.0265(11) Uani 1 1 d . . .
C13 C 0.7876(5) 0.7379(5) 0.5844(5) 0.0384(13) Uani 1 1 d . . .
H13 H 0.7127 0.7328 0.652 0.046 Uiso 1 1 calc R . .
C14 C 0.8729(5) 0.8239(5) 0.5585(5) 0.0402(13) Uani 1 1 d . . .
H14 H 0.8566 0.8795 0.6096 0.048 Uiso 1 1 calc R . .
C15 C 0.9804(5) 0.8308(4) 0.4607(5) 0.0424(14) Uani 1 1 d . . .
H15 H 1.0369 0.8914 0.4447 0.051 Uiso 1 1 calc R . .
C16 C 1.0076(5) 0.7513(5) 0.3855(5) 0.0429(14) Uani 1 1 d . . .
H16 H 1.0834 0.7554 0.3187 0.051 Uiso 1 1 calc R . .
C17 C 0.6451(4) 0.2324(4) 0.5150(4) 0.0259(11) Uani 1 1 d . . .
C18 C 0.5337(4) 0.1972(4) 0.5123(4) 0.0280(11) Uani 1 1 d . . .
H18 H 0.4807 0.237 0.4492 0.034 Uiso 1 1 calc R . .
C19 C 0.5078(4) 0.0907(4) 0.6190(4) 0.0267(11) Uani 1 1 d . . .
C20 C 0.6086(4) 0.0677(4) 0.6841(4) 0.0276(11) Uani 1 1 d . . .
C21 C 0.6213(5) -0.0301(4) 0.7949(5) 0.0357(12) Uani 1 1 d . . .
H21 H 0.6925 -0.0436 0.8372 0.043 Uiso 1 1 calc R . .
C22 C 0.5241(5) -0.1070(4) 0.8404(5) 0.0357(12) Uani 1 1 d . . .
H22 H 0.5277 -0.1751 0.9167 0.043 Uiso 1 1 calc R . .
C23 C 0.4219(5) -0.0873(4) 0.7775(5) 0.0376(13) Uani 1 1 d . . .
H23 H 0.3579 -0.1434 0.8105 0.045 Uiso 1 1 calc R . .
C24 C 0.4107(4) 0.0114(5) 0.6684(5) 0.0348(12) Uani 1 1 d . . .
H24 H 0.3384 0.0256 0.6272 0.042 Uiso 1 1 calc R . .
C25 C 0.8875(4) 0.2883(5) 0.2540(4) 0.0303(12) Uani 1 1 d . . .
C26 C 0.9068(4) 0.1686(4) 0.2467(4) 0.0235(10) Uani 1 1 d . . .
H26 H 0.8578 0.1033 0.3019 0.028 Uiso 1 1 calc R . .
C27 C 1.0103(4) 0.1522(4) 0.1454(4) 0.0261(11) Uani 1 1 d . . .
C28 C 1.0521(4) 0.2707(4) 0.0917(4) 0.0297(11) Uani 1 1 d . . .
C29 C 1.1498(5) 0.2964(4) -0.0146(5) 0.0384(13) Uani 1 1 d . . .
H29 H 1.1769 0.3787 -0.0493 0.046 Uiso 1 1 calc R . .
C30 C 1.2067(5) 0.1955(5) -0.0683(5) 0.0382(13) Uani 1 1 d . . .
H30 H 1.2747 0.2082 -0.1417 0.046 Uiso 1 1 calc R . .
C31 C 1.1648(4) 0.0760(4) -0.0155(5) 0.0345(12) Uani 1 1 d . . .
H31 H 1.2047 0.0088 -0.0544 0.041 Uiso 1 1 calc R . .
C32 C 1.0683(4) 0.0523(4) 0.0902(4) 0.0312(12) Uani 1 1 d . . .
H32 H 1.0414 -0.0301 0.1252 0.037 Uiso 1 1 calc R . .
O1 O 0.5240(3) 0.4183(3) 0.2256(3) 0.0360(8) Uani 1 1 d . . .
O2 O 0.7465(3) 0.5667(3) 0.5136(3) 0.0445(9) Uani 1 1 d . . .
O3 O 0.6965(3) 0.1537(3) 0.6213(3) 0.0302(8) Uani 1 1 d . . .
O4 O 0.9753(3) 0.3565(3) 0.1590(3) 0.0392(9) Uani 1 1 d . . .
Sn1 Sn 0.73696(3) 0.38033(3) 0.37387(3) 0.02490(11) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.348(5) . ?
C1 O1 1.402(5) . ?
C1 Sn1 2.121(4) . ?
C2 C3 1.438(6) . ?
C2 H2 0.95 . ?
C3 C4 1.390(6) . ?
C3 C8 1.392(5) . ?
C4 C5 1.373(6) . ?
C4 O1 1.380(5) . ?
C5 C6 1.377(5) . ?
C5 H5 0.95 . ?
C6 C7 1.381(6) . ?
C6 H6 0.95 . ?
C7 C8 1.377(6) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 C10 1.315(6) . ?
C9 O2 1.383(5) . ?
C9 Sn1 2.105(5) . ?
C10 C11 1.406(6) . ?
C10 H10 0.95 . ?
C11 C12 1.367(6) . ?
C11 C16 1.399(6) . ?
C12 C13 1.365(6) . ?
C12 O2 1.394(5) . ?
C13 C14 1.381(6) . ?
C13 H13 0.95 . ?
C14 C15 1.368(7) . ?
C14 H14 0.95 . ?
C15 C16 1.371(7) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C18 1.334(6) . ?
C17 O3 1.394(5) . ?
C17 Sn1 2.113(4) . ?
C18 C19 1.413(6) . ?
C18 H18 0.95 . ?
C19 C20 1.376(6) . ?
C19 C24 1.398(6) . ?
C20 C21 1.383(6) . ?
C20 O3 1.386(5) . ?
C21 C22 1.380(6) . ?
C21 H21 0.95 . ?
C22 C23 1.380(6) . ?
C22 H22 0.95 . ?
C23 C24 1.372(6) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C26 1.320(6) . ?
C25 O4 1.376(5) . ?
C25 Sn1 2.106(4) . ?
C26 C27 1.399(6) . ?
C26 H26 0.95 . ?
C27 C28 1.381(6) . ?
C27 C32 1.392(6) . ?
C28 C29 1.377(6) . ?
C28 O4 1.394(5) . ?
C29 C30 1.389(6) . ?
C29 H29 0.95 . ?
C30 C31 1.392(6) . ?
C30 H30 0.95 . ?
C31 C32 1.363(6) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?

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
C2 C1 O1 110.2(4) . . ?
C2 C1 Sn1 133.1(4) . . ?
O1 C1 Sn1 116.7(3) . . ?
C1 C2 C3 108.0(4) . . ?
C1 C2 H2 126 . . ?
C3 C2 H2 126 . . ?
C4 C3 C8 118.0(4) . . ?
C4 C3 C2 105.3(4) . . ?
C8 C3 C2 136.7(4) . . ?
C5 C4 O1 125.0(4) . . ?
C5 C4 C3 124.4(4) . . ?
O1 C4 C3 110.6(4) . . ?
C4 C5 C6 115.8(4) . . ?
C4 C5 H5 122.1 . . ?
C6 C5 H5 122.1 . . ?
C5 C6 C7 121.9(5) . . ?
C5 C6 H6 119 . . ?
C7 C6 H6 119 . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C3 118.7(4) . . ?
C7 C8 H8 120.6 . . ?
C3 C8 H8 120.6 . . ?
C10 C9 O2 109.9(4) . . ?
C10 C9 Sn1 128.2(4) . . ?
O2 C9 Sn1 121.5(3) . . ?
C9 C10 C11 108.6(4) . . ?
C9 C10 H10 125.7 . . ?
C11 C10 H10 125.7 . . ?
C12 C11 C16 117.9(4) . . ?
C12 C11 C10 106.9(4) . . ?
C16 C11 C10 135.2(5) . . ?
C13 C12 C11 124.2(5) . . ?
C13 C12 O2 127.7(4) . . ?
C11 C12 O2 108.1(4) . . ?
C12 C13 C14 116.5(5) . . ?
C12 C13 H13 121.7 . . ?
C14 C13 H13 121.7 . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.9(5) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 119.0(5) . . ?
C15 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
C18 C17 O3 110.5(4) . . ?
C18 C17 Sn1 125.0(3) . . ?
O3 C17 Sn1 124.5(3) . . ?
C17 C18 C19 108.4(4) . . ?
C17 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
C20 C19 C24 118.2(4) . . ?
C20 C19 C18 105.6(4) . . ?
C24 C19 C18 136.2(4) . . ?
C19 C20 C21 124.3(4) . . ?
C19 C20 O3 110.5(4) . . ?
C21 C20 O3 125.2(4) . . ?
C22 C21 C20 115.9(5) . . ?
C22 C21 H21 122.1 . . ?
C20 C21 H21 122.1 . . ?
C23 C22 C21 121.5(5) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 118.7(5) . . ?
C23 C24 H24 120.7 . . ?
C19 C24 H24 120.7 . . ?
C26 C25 O4 109.6(4) . . ?
C26 C25 Sn1 128.9(4) . . ?
O4 C25 Sn1 121.2(3) . . ?
C25 C26 C27 109.8(4) . . ?
C25 C26 H26 125.1 . . ?
C27 C26 H26 125.1 . . ?
C28 C27 C32 119.1(4) . . ?
C28 C27 C26 105.5(4) . . ?
C32 C27 C26 135.2(4) . . ?
C29 C28 C27 123.6(4) . . ?
C29 C28 O4 127.6(4) . . ?
C27 C28 O4 108.7(4) . . ?
C28 C29 C30 116.4(5) . . ?
C28 C29 H29 121.8 . . ?
C30 C29 H29 121.8 . . ?
C29 C30 C31 120.5(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 122.2(4) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C27 118.2(4) . . ?
C31 C32 H32 120.9 . . ?
C27 C32 H32 120.9 . . ?
C4 O1 C1 105.9(3) . . ?
C9 O2 C12 106.5(4) . . ?
C20 O3 C17 105.0(3) . . ?
C25 O4 C28 106.4(4) . . ?
C9 Sn1 C25 109.97(18) . . ?
C9 Sn1 C17 122.03(18) . . ?
C25 Sn1 C17 106.86(17) . . ?
C9 Sn1 C1 107.21(16) . . ?
C25 Sn1 C1 107.19(16) . . ?
C17 Sn1 C1 102.55(16) . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x2033
_database_code_depnum_ccdc_archive 'CCDC 1536230'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_date             2016-09-19T13:22:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H44 Li4 O8'
_chemical_formula_sum            'C32 H44 Li4 O8'
_chemical_formula_weight         584.43
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   16.8107(3)
_cell_length_b                   16.8107(3)
_cell_length_c                   11.8355(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3344.71(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    2703
_cell_measurement_theta_min      3.197
_cell_measurement_theta_max      19.787

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.89246
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0401645
_diffrn_orient_matrix_ub_12      0.002687
_diffrn_orient_matrix_ub_13      -0.0179079
_diffrn_orient_matrix_ub_21      0.012139
_diffrn_orient_matrix_ub_22      -0.0061719
_diffrn_orient_matrix_ub_23      -0.0567268
_diffrn_orient_matrix_ub_31      -0.0043699
_diffrn_orient_matrix_ub_32      -0.0416657
_diffrn_orient_matrix_ub_33      0.0072177
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_number            34756
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.1
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             6126
_reflns_number_gt                2868
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_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.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 The absolute structure parameter is meaningless because the compound is a 
 weak anomalous scatterer. Hence the absolute structure parameter has been 
 removed from the CIF.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0391P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6126
_refine_ls_number_parameters     545
_refine_ls_number_restraints     477
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.076
_refine_ls_wR_factor_ref         0.1591
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.097
_refine_diff_density_min         -0.12
_refine_diff_density_rms         0.026

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.7093(3) 0.8334(3) 0.3286(5) 0.0620(14) Uani 1 1 d U A .
C2 C 0.6765(4) 0.8834(4) 0.2491(6) 0.0786(18) Uani 1 1 d U . .
H2 H 0.6814 0.8761 0.1698 0.086(18) Uiso 1 1 calc R . .
C3 C 0.6352(4) 0.9463(4) 0.2990(6) 0.086(2) Uani 1 1 d U . .
H3 H 0.6078 0.9879 0.2611 0.078(16) Uiso 1 1 calc R . .
C4 C 0.6416(3) 0.9366(4) 0.4090(7) 0.0778(18) Uani 1 1 d U . .
H4 H 0.6199 0.9713 0.4644 0.10(2) Uiso 1 1 calc R . .
C5 C 0.8223(3) 0.6522(3) 0.3271(5) 0.0638(14) Uani 1 1 d U A .
C6 C 0.8607(3) 0.6045(4) 0.2535(6) 0.0719(17) Uani 1 1 d U . .
H6 H 0.8618 0.6129 0.1741 0.070(16) Uiso 1 1 calc R . .
C7 C 0.8993(3) 0.5403(4) 0.3083(6) 0.0765(16) Uani 1 1 d U . .
H7 H 0.9303 0.4998 0.2736 0.083(16) Uiso 1 1 calc R . .
C8 C 0.8838(3) 0.5480(3) 0.4169(6) 0.0687(15) Uani 1 1 d U . .
H8 H 0.9016 0.5128 0.4745 0.056(13) Uiso 1 1 calc R . .
C9 C 0.6709(3) 0.6824(3) 0.5625(5) 0.0585(14) Uani 1 1 d U . .
C10 C 0.6208(3) 0.6436(3) 0.6309(6) 0.0733(17) Uani 1 1 d U . .
H10 H 0.6264 0.6417 0.7107 0.090(19) Uiso 1 1 calc R . .
C11 C 0.5581(3) 0.6054(3) 0.5704(6) 0.0794(18) Uani 1 1 d U . .
H11 H 0.5152 0.5756 0.6011 0.066(14) Uiso 1 1 calc R . .
C12 C 0.5723(3) 0.6204(3) 0.4625(6) 0.0723(16) Uani 1 1 d U . .
H12 H 0.5409 0.6016 0.4013 0.089(18) Uiso 1 1 calc R . .
C13 C 0.8506(3) 0.7987(3) 0.5691(5) 0.0589(13) Uani 1 1 d U . .
C14 C 0.8945(4) 0.8340(3) 0.6501(6) 0.0724(17) Uani 1 1 d U . .
H14 H 0.8819 0.8326 0.7283 0.10(2) Uiso 1 1 calc R . .
C15 C 0.9618(4) 0.8736(3) 0.6043(6) 0.0776(18) Uani 1 1 d U . .
H15 H 1.0015 0.9019 0.6449 0.081(16) Uiso 1 1 calc R . .
C16 C 0.9582(4) 0.8632(4) 0.4948(7) 0.0834(19) Uani 1 1 d U . .
H16 H 0.9955 0.8836 0.442 0.22(4) Uiso 1 1 calc R . .
O5 O 0.8378(15) 0.6037(15) 0.6845(14) 0.064(6) Uani 0.367(14) 1 d PDU A 1
C17 C 0.806(2) 0.5269(16) 0.7095(16) 0.073(7) Uani 0.367(14) 1 d PDU A 1
H17A H 0.8294 0.4861 0.6596 0.088 Uiso 0.367(14) 1 calc PR A 1
H17B H 0.7473 0.5268 0.6984 0.088 Uiso 0.367(14) 1 calc PR A 1
C18 C 0.8260(16) 0.5099(9) 0.8324(18) 0.088(8) Uani 0.367(14) 1 d PDU A 1
H18A H 0.7844 0.4775 0.8696 0.106 Uiso 0.367(14) 1 calc PR A 1
H18B H 0.8781 0.483 0.8398 0.106 Uiso 0.367(14) 1 calc PR A 1
C19 C 0.8284(14) 0.5941(10) 0.8788(12) 0.086(3) Uani 0.367(14) 1 d PDU A 1
H19A H 0.856 0.5971 0.9525 0.103 Uiso 0.367(14) 1 calc PR A 1
H19B H 0.7747 0.6178 0.8852 0.103 Uiso 0.367(14) 1 calc PR A 1
C20 C 0.8771(16) 0.6317(12) 0.7831(16) 0.086(3) Uani 0.367(14) 1 d PDU A 1
H20A H 0.8758 0.6905 0.7874 0.103 Uiso 0.367(14) 1 calc PR A 1
H20B H 0.9332 0.6136 0.7854 0.103 Uiso 0.367(14) 1 calc PR A 1
O5F O 0.8383(9) 0.6175(9) 0.6987(8) 0.061(3) Uani 0.633(14) 1 d PDU A 2
C17F C 0.8057(12) 0.5397(10) 0.7116(12) 0.083(5) Uani 0.633(14) 1 d PDU A 2
H17C H 0.8426 0.4992 0.6809 0.1 Uiso 0.633(14) 1 calc PR A 2
H17D H 0.7542 0.5354 0.6714 0.1 Uiso 0.633(14) 1 calc PR A 2
C18F C 0.7942(8) 0.5281(8) 0.8380(13) 0.091(5) Uani 0.633(14) 1 d PDU A 2
H18C H 0.7445 0.5532 0.8653 0.109 Uiso 0.633(14) 1 calc PR A 2
H18D H 0.7947 0.4712 0.8594 0.109 Uiso 0.633(14) 1 calc PR A 2
C19F C 0.8673(7) 0.5715(7) 0.8801(9) 0.099(4) Uani 0.633(14) 1 d PDU A 2
H19C H 0.9169 0.5416 0.8642 0.119 Uiso 0.633(14) 1 calc PR A 2
H19D H 0.8641 0.5839 0.9617 0.119 Uiso 0.633(14) 1 calc PR A 2
C20F C 0.8597(10) 0.6460(6) 0.8066(9) 0.086(3) Uani 0.633(14) 1 d PDU A 2
H20C H 0.8183 0.682 0.8368 0.103 Uiso 0.633(14) 1 calc PR A 2
H20D H 0.9109 0.6751 0.8034 0.103 Uiso 0.633(14) 1 calc PR A 2
O6 O 0.6722(8) 0.8609(6) 0.6936(7) 0.065(3) Uani 0.690(14) 1 d PDU A 1
C21 C 0.6546(7) 0.8229(5) 0.7992(7) 0.091(4) Uani 0.690(14) 1 d PDU A 1
H21A H 0.6847 0.7726 0.8077 0.109 Uiso 0.690(14) 1 calc PR A 1
H21B H 0.597 0.8118 0.8067 0.109 Uiso 0.690(14) 1 calc PR A 1
C22 C 0.6821(6) 0.8854(5) 0.8855(7) 0.097(4) Uani 0.690(14) 1 d PDU A 1
H22A H 0.6596 0.8757 0.9616 0.116 Uiso 0.690(14) 1 calc PR A 1
H22B H 0.7407 0.889 0.8902 0.116 Uiso 0.690(14) 1 calc PR A 1
C23 C 0.6455(10) 0.9580(5) 0.8289(9) 0.130(6) Uani 0.690(14) 1 d PDU A 1
H23A H 0.6636 1.0085 0.8632 0.156 Uiso 0.690(14) 1 calc PR A 1
H23B H 0.5866 0.956 0.8279 0.156 Uiso 0.690(14) 1 calc PR A 1
C24 C 0.6818(8) 0.9438(5) 0.7115(9) 0.095(5) Uani 0.690(14) 1 d PDU A 1
H24A H 0.6533 0.9748 0.653 0.114 Uiso 0.690(14) 1 calc PR A 1
H24B H 0.7387 0.9588 0.7103 0.114 Uiso 0.690(14) 1 calc PR A 1
O6F O 0.687(2) 0.8673(16) 0.6946(19) 0.096(6) Uani 0.310(14) 1 d PDU A 2
C21F C 0.6987(15) 0.8317(13) 0.804(2) 0.096(6) Uani 0.310(14) 1 d PDU A 2
H21C H 0.7535 0.8403 0.8323 0.115 Uiso 0.310(14) 1 calc PR A 2
H21D H 0.6868 0.7741 0.8032 0.115 Uiso 0.310(14) 1 calc PR A 2
C22F C 0.6365(15) 0.8791(12) 0.8743(19) 0.096(6) Uani 0.310(14) 1 d PDU A 2
H22C H 0.5811 0.8701 0.8491 0.115 Uiso 0.310(14) 1 calc PR A 2
H22D H 0.6414 0.8702 0.9567 0.115 Uiso 0.310(14) 1 calc PR A 2
C23F C 0.670(2) 0.9591(12) 0.836(2) 0.096(6) Uani 0.310(14) 1 d PDU A 2
H23C H 0.7271 0.9655 0.8547 0.115 Uiso 0.310(14) 1 calc PR A 2
H23D H 0.6392 1.0049 0.8657 0.115 Uiso 0.310(14) 1 calc PR A 2
C24F C 0.655(2) 0.9436(17) 0.709(2) 0.096(6) Uani 0.310(14) 1 d PDU A 2
H24C H 0.5977 0.9448 0.6909 0.115 Uiso 0.310(14) 1 calc PR A 2
H24D H 0.6833 0.9832 0.6614 0.115 Uiso 0.310(14) 1 calc PR A 2
O7 O 0.8983(17) 0.8032(18) 0.1966(15) 0.069(7) Uani 0.32(2) 1 d PDU B 1
C25 C 0.9690(18) 0.848(2) 0.175(3) 0.081(9) Uani 0.32(2) 1 d PDU B 1
H25A H 1.0164 0.8134 0.1814 0.098 Uiso 0.32(2) 1 calc PR B 1
H25B H 0.974 0.8921 0.2294 0.098 Uiso 0.32(2) 1 calc PR B 1
C26 C 0.9623(18) 0.8801(17) 0.056(3) 0.104(10) Uani 0.32(2) 1 d PDU B 1
H26A H 0.9544 0.9385 0.0575 0.125 Uiso 0.32(2) 1 calc PR B 1
H26B H 1.011 0.8681 0.0124 0.125 Uiso 0.32(2) 1 calc PR B 1
C27 C 0.892(2) 0.8398(17) 0.0050(19) 0.096(10) Uani 0.32(2) 1 d PDU B 1
H27A H 0.9062 0.8147 -0.0679 0.115 Uiso 0.32(2) 1 calc PR B 1
H27B H 0.8482 0.8782 -0.008 0.115 Uiso 0.32(2) 1 calc PR B 1
C28 C 0.8674(14) 0.7774(15) 0.0906(16) 0.070(6) Uani 0.32(2) 1 d PDU B 1
H28A H 0.8087 0.7729 0.094 0.084 Uiso 0.32(2) 1 calc PR B 1
H28B H 0.8897 0.7248 0.07 0.084 Uiso 0.32(2) 1 calc PR B 1
O7F O 0.8859(8) 0.8280(9) 0.2025(8) 0.069(3) Uani 0.68(2) 1 d PDU B 2
C25F C 0.9712(7) 0.8309(10) 0.1906(11) 0.060(3) Uani 0.68(2) 1 d PDU B 2
H25C H 0.9952 0.7786 0.2084 0.072 Uiso 0.68(2) 1 calc PR B 2
H25D H 0.9944 0.8716 0.2412 0.072 Uiso 0.68(2) 1 calc PR B 2
C26F C 0.9846(6) 0.8524(9) 0.0681(11) 0.079(4) Uani 0.68(2) 1 d PDU B 2
H26C H 0.9857 0.9108 0.0575 0.094 Uiso 0.68(2) 1 calc PR B 2
H26D H 1.035 0.8295 0.0396 0.094 Uiso 0.68(2) 1 calc PR B 2
C27F C 0.9164(7) 0.8172(9) 0.0120(10) 0.075(4) Uani 0.68(2) 1 d PDU B 2
H27C H 0.9253 0.7599 -0.0022 0.09 Uiso 0.68(2) 1 calc PR B 2
H27D H 0.9056 0.8441 -0.0607 0.09 Uiso 0.68(2) 1 calc PR B 2
C28F C 0.8474(5) 0.8297(11) 0.0953(9) 0.086(4) Uani 0.68(2) 1 d PDU B 2
H28C H 0.8209 0.8815 0.0822 0.103 Uiso 0.68(2) 1 calc PR B 2
H28D H 0.8076 0.7866 0.0888 0.103 Uiso 0.68(2) 1 calc PR B 2
O8 O 0.6416(9) 0.6707(10) 0.1963(8) 0.081(5) Uani 0.707(15) 1 d PDU A 1
C29 C 0.5620(8) 0.7007(9) 0.1844(9) 0.096(5) Uani 0.707(15) 1 d PDU A 1
H29A H 0.5587 0.7559 0.2131 0.116 Uiso 0.707(15) 1 calc PR A 1
H29B H 0.5242 0.6673 0.2276 0.116 Uiso 0.707(15) 1 calc PR A 1
C30 C 0.5424(7) 0.6983(9) 0.0603(10) 0.094(4) Uani 0.707(15) 1 d PDU A 1
H30A H 0.5575 0.7485 0.0223 0.113 Uiso 0.707(15) 1 calc PR A 1
H30B H 0.4851 0.6881 0.0478 0.113 Uiso 0.707(15) 1 calc PR A 1
C31 C 0.5929(7) 0.6294(7) 0.0195(9) 0.104(4) Uani 0.707(15) 1 d PDU A 1
H31A H 0.6052 0.6341 -0.062 0.125 Uiso 0.707(15) 1 calc PR A 1
H31B H 0.5664 0.5777 0.0337 0.125 Uiso 0.707(15) 1 calc PR A 1
C32 C 0.6671(6) 0.6389(7) 0.0916(10) 0.086(4) Uani 0.707(15) 1 d PDU A 1
H32A H 0.6934 0.5868 0.103 0.104 Uiso 0.707(15) 1 calc PR A 1
H32B H 0.7053 0.6753 0.0546 0.104 Uiso 0.707(15) 1 calc PR A 1
O8F O 0.6264(18) 0.6589(18) 0.1935(15) 0.041(5) Uani 0.293(15) 1 d PDU A 2
C29F C 0.5573(15) 0.7047(13) 0.159(2) 0.042(5) Uani 0.293(15) 1 d PDU A 2
H29C H 0.5683 0.7625 0.1624 0.051 Uiso 0.293(15) 1 calc PR A 2
H29D H 0.5108 0.6925 0.207 0.051 Uiso 0.293(15) 1 calc PR A 2
C30F C 0.5426(15) 0.679(2) 0.039(2) 0.070(5) Uani 0.293(15) 1 d PDU A 2
H30C H 0.5163 0.7209 -0.0064 0.083 Uiso 0.293(15) 1 calc PR A 2
H30D H 0.5109 0.6292 0.0348 0.083 Uiso 0.293(15) 1 calc PR A 2
C31F C 0.6282(13) 0.6656(15) 0.0018(14) 0.070(5) Uani 0.293(15) 1 d PDU A 2
H31C H 0.6587 0.7159 -0.0019 0.083 Uiso 0.293(15) 1 calc PR A 2
H31D H 0.6318 0.6373 -0.0714 0.083 Uiso 0.293(15) 1 calc PR A 2
C32F C 0.6537(16) 0.6133(17) 0.1012(18) 0.070(5) Uani 0.293(15) 1 d PDU A 2
H32C H 0.6276 0.5605 0.0986 0.083 Uiso 0.293(15) 1 calc PR A 2
H32D H 0.7121 0.6062 0.1034 0.083 Uiso 0.293(15) 1 calc PR A 2
O1 O 0.6844(2) 0.8687(2) 0.4316(3) 0.0683(11) Uani 1 1 d U . .
O2 O 0.8384(2) 0.6137(2) 0.4339(3) 0.0675(11) Uani 1 1 d U . .
O3 O 0.6378(2) 0.6665(2) 0.4519(3) 0.0656(11) Uani 1 1 d U . .
O4 O 0.8929(2) 0.8186(2) 0.4672(3) 0.0672(11) Uani 1 1 d U B .
Li1 Li 0.8311(5) 0.7813(5) 0.3336(8) 0.065(2) Uani 1 1 d . . .
Li2 Li 0.7025(5) 0.7032(5) 0.3221(8) 0.063(2) Uani 1 1 d . A .
Li3 Li 0.7189(5) 0.8050(6) 0.5627(9) 0.074(3) Uani 1 1 d . A .
Li4 Li 0.8025(4) 0.6765(5) 0.5657(9) 0.061(2) Uani 1 1 d . A .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.377(8) . ?
C1 O1 1.420(6) . ?
C1 Li2 2.193(9) . ?
C1 Li1 2.228(9) . ?
C2 C3 1.396(9) . ?
C2 H2 0.95 . ?
C3 C4 1.316(8) . ?
C3 H3 0.95 . ?
C4 O1 1.377(6) . ?
C4 H4 0.95 . ?
C5 C6 1.349(8) . ?
C5 O2 1.446(7) . ?
C5 Li1 2.176(10) . ?
C5 Li2 2.189(10) . ?
C6 C7 1.416(8) . ?
C6 H6 0.95 . ?
C7 C8 1.319(8) . ?
C7 H7 0.95 . ?
C8 O2 1.357(6) . ?
C8 H8 0.95 . ?
C9 C10 1.338(7) . ?
C9 O3 1.447(6) . ?
C9 Li3 2.212(11) . ?
C9 Li4 2.214(9) . ?
C10 C11 1.427(8) . ?
C10 H10 0.95 . ?
C11 C12 1.324(8) . ?
C11 H11 0.95 . ?
C12 O3 1.352(6) . ?
C12 H12 0.95 . ?
C13 C14 1.347(8) . ?
C13 O4 1.440(6) . ?
C13 Li4 2.209(9) . ?
C13 Li3 2.218(9) . ?
C14 C15 1.421(8) . ?
C14 H14 0.95 . ?
C15 C16 1.309(8) . ?
C15 H15 0.95 . ?
C16 O4 1.368(6) . ?
C16 H16 0.95 . ?
O5 C20 1.423(9) . ?
O5 C17 1.430(9) . ?
O5 Li4 1.96(2) . ?
C17 C18 1.521(10) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.519(10) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.534(10) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
O5F C20F 1.411(8) . ?
O5F C17F 1.426(7) . ?
O5F Li4 1.955(13) . ?
C17F C18F 1.522(9) . ?
C17F H17C 0.99 . ?
C17F H17D 0.99 . ?
C18F C19F 1.514(9) . ?
C18F H18C 0.99 . ?
C18F H18D 0.99 . ?
C19F C20F 1.531(9) . ?
C19F H19C 0.99 . ?
C19F H19D 0.99 . ?
C20F H20C 0.99 . ?
C20F H20D 0.99 . ?
O6 C24 1.420(7) . ?
O6 C21 1.435(7) . ?
O6 Li3 1.975(13) . ?
C21 C22 1.536(8) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.523(8) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.536(8) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
O6F C24F 1.400(17) . ?
O6F C21F 1.441(16) . ?
O6F Li3 1.96(2) . ?
C21F C22F 1.555(17) . ?
C21F H21C 0.99 . ?
C21F H21D 0.99 . ?
C22F C23F 1.526(19) . ?
C22F H22C 0.99 . ?
C22F H22D 0.99 . ?
C23F C24F 1.550(18) . ?
C23F H23C 0.99 . ?
C23F H23D 0.99 . ?
C24F H24C 0.99 . ?
C24F H24D 0.99 . ?
O7 C28 1.426(8) . ?
O7 C25 1.430(8) . ?
O7 Li1 2.01(2) . ?
C25 C26 1.507(8) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.492(8) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.516(9) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
O7F C28F 1.425(10) . ?
O7F C25F 1.441(12) . ?
O7F Li1 1.968(14) . ?
C25F C26F 1.511(10) . ?
C25F H25C 0.99 . ?
C25F H25D 0.99 . ?
C26F C27F 1.451(10) . ?
C26F H26C 0.99 . ?
C26F H26D 0.99 . ?
C27F C28F 1.536(12) . ?
C27F H27C 0.99 . ?
C27F H27D 0.99 . ?
C28F H28C 0.99 . ?
C28F H28D 0.99 . ?
O8 C32 1.417(7) . ?
O8 C29 1.436(7) . ?
O8 Li2 1.888(13) . ?
C29 C30 1.505(7) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.516(8) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.520(8) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
O8F C32F 1.412(14) . ?
O8F C29F 1.454(15) . ?
O8F Li2 2.12(3) . ?
C29F C30F 1.506(16) . ?
C29F H29C 0.99 . ?
C29F H29D 0.99 . ?
C30F C31F 1.518(19) . ?
C30F H30C 0.99 . ?
C30F H30D 0.99 . ?
C31F C32F 1.530(18) . ?
C31F H31C 0.99 . ?
C31F H31D 0.99 . ?
C32F H32C 0.99 . ?
C32F H32D 0.99 . ?
O1 Li3 1.972(11) . ?
O2 Li4 1.978(10) . ?
O3 Li2 1.982(9) . ?
O4 Li1 1.993(9) . ?
Li1 Li2 2.532(12) . ?
Li1 Li4 3.299(10) . ?
Li1 Li3 3.327(10) . ?
Li2 Li3 3.333(11) . ?
Li2 Li4 3.367(10) . ?
Li3 Li4 2.577(12) . ?

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
C2 C1 O1 102.3(5) . . ?
C2 C1 Li2 124.4(5) . . ?
O1 C1 Li2 115.5(4) . . ?
C2 C1 Li1 128.8(5) . . ?
O1 C1 Li1 114.4(4) . . ?
Li2 C1 Li1 69.9(4) . . ?
C1 C2 C3 111.9(7) . . ?
C1 C2 H2 124.1 . . ?
C3 C2 H2 124.1 . . ?
C4 C3 C2 106.5(6) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
C3 C4 O1 109.7(6) . . ?
C3 C4 H4 125.1 . . ?
O1 C4 H4 125.1 . . ?
C6 C5 O2 102.0(5) . . ?
C6 C5 Li1 125.6(5) . . ?
O2 C5 Li1 113.8(5) . . ?
C6 C5 Li2 131.0(5) . . ?
O2 C5 Li2 111.8(4) . . ?
Li1 C5 Li2 70.9(3) . . ?
C5 C6 C7 112.1(6) . . ?
C5 C6 H6 123.9 . . ?
C7 C6 H6 123.9 . . ?
C8 C7 C6 106.4(6) . . ?
C8 C7 H7 126.8 . . ?
C6 C7 H7 126.8 . . ?
C7 C8 O2 109.5(6) . . ?
C7 C8 H8 125.2 . . ?
O2 C8 H8 125.2 . . ?
C10 C9 O3 102.4(5) . . ?
C10 C9 Li3 133.0(5) . . ?
O3 C9 Li3 108.3(4) . . ?
C10 C9 Li4 126.6(5) . . ?
O3 C9 Li4 113.1(4) . . ?
Li3 C9 Li4 71.2(3) . . ?
C9 C10 C11 112.4(6) . . ?
C9 C10 H10 123.8 . . ?
C11 C10 H10 123.8 . . ?
C12 C11 C10 105.4(6) . . ?
C12 C11 H11 127.3 . . ?
C10 C11 H11 127.3 . . ?
C11 C12 O3 110.2(6) . . ?
C11 C12 H12 124.9 . . ?
O3 C12 H12 124.9 . . ?
C14 C13 O4 102.9(5) . . ?
C14 C13 Li4 128.6(5) . . ?
O4 C13 Li4 112.5(4) . . ?
C14 C13 Li3 123.3(5) . . ?
O4 C13 Li3 116.9(5) . . ?
Li4 C13 Li3 71.2(3) . . ?
C13 C14 C15 111.8(6) . . ?
C13 C14 H14 124.1 . . ?
C15 C14 H14 124.1 . . ?
C16 C15 C14 106.1(6) . . ?
C16 C15 H15 126.9 . . ?
C14 C15 H15 126.9 . . ?
C15 C16 O4 110.3(6) . . ?
C15 C16 H16 124.8 . . ?
O4 C16 H16 124.8 . . ?
C20 O5 C17 107.7(9) . . ?
C20 O5 Li4 121.6(17) . . ?
C17 O5 Li4 126.8(17) . . ?
O5 C17 C18 106.4(9) . . ?
O5 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
O5 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C19 C18 C17 100.2(10) . . ?
C19 C18 H18A 111.7 . . ?
C17 C18 H18A 111.7 . . ?
C19 C18 H18B 111.7 . . ?
C17 C18 H18B 111.7 . . ?
H18A C18 H18B 109.5 . . ?
C18 C19 C20 97.5(11) . . ?
C18 C19 H19A 112.3 . . ?
C20 C19 H19A 112.3 . . ?
C18 C19 H19B 112.3 . . ?
C20 C19 H19B 112.3 . . ?
H19A C19 H19B 109.9 . . ?
O5 C20 C19 102.8(11) . . ?
O5 C20 H20A 111.2 . . ?
C19 C20 H20A 111.2 . . ?
O5 C20 H20B 111.2 . . ?
C19 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
C20F O5F C17F 108.2(7) . . ?
C20F O5F Li4 129.5(10) . . ?
C17F O5F Li4 115.6(10) . . ?
O5F C17F C18F 105.7(7) . . ?
O5F C17F H17C 110.6 . . ?
C18F C17F H17C 110.6 . . ?
O5F C17F H17D 110.6 . . ?
C18F C17F H17D 110.6 . . ?
H17C C17F H17D 108.7 . . ?
C19F C18F C17F 99.1(8) . . ?
C19F C18F H18C 111.9 . . ?
C17F C18F H18C 111.9 . . ?
C19F C18F H18D 111.9 . . ?
C17F C18F H18D 111.9 . . ?
H18C C18F H18D 109.6 . . ?
C18F C19F C20F 98.0(8) . . ?
C18F C19F H19C 112.2 . . ?
C20F C19F H19C 112.2 . . ?
C18F C19F H19D 112.2 . . ?
C20F C19F H19D 112.2 . . ?
H19C C19F H19D 109.8 . . ?
O5F C20F C19F 104.9(7) . . ?
O5F C20F H20C 110.8 . . ?
C19F C20F H20C 110.8 . . ?
O5F C20F H20D 110.8 . . ?
C19F C20F H20D 110.8 . . ?
H20C C20F H20D 108.8 . . ?
C24 O6 C21 109.3(6) . . ?
C24 O6 Li3 122.6(8) . . ?
C21 O6 Li3 123.6(8) . . ?
O6 C21 C22 102.3(6) . . ?
O6 C21 H21A 111.3 . . ?
C22 C21 H21A 111.3 . . ?
O6 C21 H21B 111.3 . . ?
C22 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C23 C22 C21 97.7(7) . . ?
C23 C22 H22A 112.2 . . ?
C21 C22 H22A 112.2 . . ?
C23 C22 H22B 112.2 . . ?
C21 C22 H22B 112.2 . . ?
H22A C22 H22B 109.8 . . ?
C22 C23 C24 96.5(8) . . ?
C22 C23 H23A 112.4 . . ?
C24 C23 H23A 112.5 . . ?
C22 C23 H23B 112.4 . . ?
C24 C23 H23B 112.4 . . ?
H23A C23 H23B 110 . . ?
O6 C24 C23 104.0(7) . . ?
O6 C24 H24A 111 . . ?
C23 C24 H24A 111 . . ?
O6 C24 H24B 111 . . ?
C23 C24 H24B 111 . . ?
H24A C24 H24B 109 . . ?
C24F O6F C21F 108.9(14) . . ?
C24F O6F Li3 133.9(18) . . ?
C21F O6F Li3 117.2(19) . . ?
O6F C21F C22F 100.2(15) . . ?
O6F C21F H21C 111.7 . . ?
C22F C21F H21C 111.7 . . ?
O6F C21F H21D 111.7 . . ?
C22F C21F H21D 111.7 . . ?
H21C C21F H21D 109.5 . . ?
C23F C22F C21F 92.6(16) . . ?
C23F C22F H22C 113.2 . . ?
C21F C22F H22C 113.2 . . ?
C23F C22F H22D 113.2 . . ?
C21F C22F H22D 113.2 . . ?
H22C C22F H22D 110.5 . . ?
C22F C23F C24F 94.5(18) . . ?
C22F C23F H23C 112.8 . . ?
C24F C23F H23C 112.8 . . ?
C22F C23F H23D 112.8 . . ?
C24F C23F H23D 112.8 . . ?
H23C C23F H23D 110.3 . . ?
O6F C24F C23F 102.2(17) . . ?
O6F C24F H24C 111.3 . . ?
C23F C24F H24C 111.3 . . ?
O6F C24F H24D 111.3 . . ?
C23F C24F H24D 111.3 . . ?
H24C C24F H24D 109.2 . . ?
C28 O7 C25 107.6(10) . . ?
C28 O7 Li1 116.7(15) . . ?
C25 O7 Li1 135.3(17) . . ?
O7 C25 C26 107.2(8) . . ?
O7 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O7 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
C27 C26 C25 105.8(8) . . ?
C27 C26 H26A 110.6 . . ?
C25 C26 H26A 110.6 . . ?
C27 C26 H26B 110.6 . . ?
C25 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C26 C27 C28 105.0(8) . . ?
C26 C27 H27A 110.7 . . ?
C28 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
C28 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
O7 C28 C27 106.1(9) . . ?
O7 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
O7 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C28F O7F C25F 111.3(7) . . ?
C28F O7F Li1 119.8(9) . . ?
C25F O7F Li1 123.8(9) . . ?
O7F C25F C26F 104.5(7) . . ?
O7F C25F H25C 110.9 . . ?
C26F C25F H25C 110.9 . . ?
O7F C25F H25D 110.9 . . ?
C26F C25F H25D 110.9 . . ?
H25C C25F H25D 108.9 . . ?
C27F C26F C25F 102.9(7) . . ?
C27F C26F H26C 111.2 . . ?
C25F C26F H26C 111.2 . . ?
C27F C26F H26D 111.2 . . ?
C25F C26F H26D 111.2 . . ?
H26C C26F H26D 109.1 . . ?
C26F C27F C28F 104.3(8) . . ?
C26F C27F H27C 110.9 . . ?
C28F C27F H27C 110.9 . . ?
C26F C27F H27D 110.9 . . ?
C28F C27F H27D 110.9 . . ?
H27C C27F H27D 108.9 . . ?
O7F C28F C27F 103.1(8) . . ?
O7F C28F H28C 111.2 . . ?
C27F C28F H28C 111.2 . . ?
O7F C28F H28D 111.2 . . ?
C27F C28F H28D 111.2 . . ?
H28C C28F H28D 109.1 . . ?
C32 O8 C29 109.2(6) . . ?
C32 O8 Li2 129.4(10) . . ?
C29 O8 Li2 118.8(9) . . ?
O8 C29 C30 106.9(6) . . ?
O8 C29 H29A 110.3 . . ?
C30 C29 H29A 110.3 . . ?
O8 C29 H29B 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
C29 C30 C31 102.0(7) . . ?
C29 C30 H30A 111.4 . . ?
C31 C30 H30A 111.4 . . ?
C29 C30 H30B 111.4 . . ?
C31 C30 H30B 111.4 . . ?
H30A C30 H30B 109.2 . . ?
C30 C31 C32 101.6(7) . . ?
C30 C31 H31A 111.5 . . ?
C32 C31 H31A 111.5 . . ?
C30 C31 H31B 111.5 . . ?
C32 C31 H31B 111.5 . . ?
H31A C31 H31B 109.3 . . ?
O8 C32 C31 106.4(7) . . ?
O8 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
O8 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.6 . . ?
C32F O8F C29F 109.1(12) . . ?
C32F O8F Li2 123.4(18) . . ?
C29F O8F Li2 120.0(18) . . ?
O8F C29F C30F 104.2(13) . . ?
O8F C29F H29C 110.9 . . ?
C30F C29F H29C 110.9 . . ?
O8F C29F H29D 110.9 . . ?
C30F C29F H29D 110.9 . . ?
H29C C29F H29D 108.9 . . ?
C29F C30F C31F 99.1(16) . . ?
C29F C30F H30C 112 . . ?
C31F C30F H30C 112 . . ?
C29F C30F H30D 112 . . ?
C31F C30F H30D 112 . . ?
H30C C30F H30D 109.6 . . ?
C30F C31F C32F 97.4(17) . . ?
C30F C31F H31C 112.3 . . ?
C32F C31F H31C 112.3 . . ?
C30F C31F H31D 112.3 . . ?
C32F C31F H31D 112.3 . . ?
H31C C31F H31D 109.9 . . ?
O8F C32F C31F 101.0(15) . . ?
O8F C32F H32C 111.6 . . ?
C31F C32F H32C 111.6 . . ?
O8F C32F H32D 111.6 . . ?
C31F C32F H32D 111.6 . . ?
H32C C32F H32D 109.4 . . ?
C4 O1 C1 109.5(5) . . ?
C4 O1 Li3 139.3(5) . . ?
C1 O1 Li3 111.2(4) . . ?
C8 O2 C5 109.9(5) . . ?
C8 O2 Li4 136.3(5) . . ?
C5 O2 Li4 113.1(4) . . ?
C12 O3 C9 109.7(4) . . ?
C12 O3 Li2 134.2(5) . . ?
C9 O3 Li2 115.6(4) . . ?
C16 O4 C13 108.9(5) . . ?
C16 O4 Li1 141.2(5) . . ?
C13 O4 Li1 109.5(4) . . ?
O7F Li1 O4 104.8(5) . . ?
O7F Li1 O7 13.6(12) . . ?
O4 Li1 O7 106.8(7) . . ?
O7F Li1 C5 113.7(6) . . ?
O4 Li1 C5 112.2(5) . . ?
O7 Li1 C5 101.1(10) . . ?
O7F Li1 C1 104.6(6) . . ?
O4 Li1 C1 112.1(5) . . ?
O7 Li1 C1 115.0(10) . . ?
C5 Li1 C1 109.2(4) . . ?
O7F Li1 Li2 124.4(5) . . ?
O4 Li1 Li2 130.6(4) . . ?
O7 Li1 Li2 122.1(7) . . ?
C5 Li1 Li2 54.8(3) . . ?
C1 Li1 Li2 54.4(3) . . ?
O7F Li1 Li4 159.7(6) . . ?
O4 Li1 Li4 65.4(3) . . ?
O7 Li1 Li4 148.4(10) . . ?
C5 Li1 Li4 59.1(3) . . ?
C1 Li1 Li4 95.6(3) . . ?
Li2 Li1 Li4 69.1(3) . . ?
O7F Li1 Li3 149.3(6) . . ?
O4 Li1 Li3 67.1(3) . . ?
O7 Li1 Li3 162.5(10) . . ?
C5 Li1 Li3 96.3(4) . . ?
C1 Li1 Li3 56.9(3) . . ?
Li2 Li1 Li3 67.8(3) . . ?
Li4 Li1 Li3 45.8(2) . . ?
O8 Li2 O3 102.9(6) . . ?
O8 Li2 O8F 6.4(13) . . ?
O3 Li2 O8F 96.6(9) . . ?
O8 Li2 C5 114.0(6) . . ?
O3 Li2 C5 111.2(5) . . ?
O8F Li2 C5 115.8(8) . . ?
O8 Li2 C1 110.1(7) . . ?
O3 Li2 C1 108.2(5) . . ?
O8F Li2 C1 114.0(9) . . ?
C5 Li2 C1 110.0(4) . . ?
O8 Li2 Li1 130.9(7) . . ?
O3 Li2 Li1 126.1(4) . . ?
O8F Li2 Li1 137.3(9) . . ?
C5 Li2 Li1 54.3(3) . . ?
C1 Li2 Li1 55.7(3) . . ?
O8 Li2 Li3 150.1(6) . . ?
O3 Li2 Li3 62.8(3) . . ?
O8F Li2 Li3 147.4(8) . . ?
C5 Li2 Li3 95.9(4) . . ?
C1 Li2 Li3 56.9(3) . . ?
Li1 Li2 Li3 67.5(3) . . ?
O8 Li2 Li4 155.1(6) . . ?
O3 Li2 Li4 64.5(3) . . ?
O8F Li2 Li4 150.2(9) . . ?
C5 Li2 Li4 57.7(3) . . ?
C1 Li2 Li4 94.5(4) . . ?
Li1 Li2 Li4 66.3(3) . . ?
Li3 Li2 Li4 45.2(2) . . ?
O6F Li3 O1 104.8(10) . . ?
O6F Li3 O6 7.9(14) . . ?
O1 Li3 O6 104.0(5) . . ?
O6F Li3 C9 113.6(10) . . ?
O1 Li3 C9 113.4(5) . . ?
O6 Li3 C9 107.4(5) . . ?
O6F Li3 C13 105.8(13) . . ?
O1 Li3 C13 110.3(5) . . ?
O6 Li3 C13 113.1(6) . . ?
C9 Li3 C13 108.6(4) . . ?
O6F Li3 Li4 126.0(10) . . ?
O1 Li3 Li4 128.8(5) . . ?
O6 Li3 Li4 127.2(6) . . ?
C9 Li3 Li4 54.4(3) . . ?
C13 Li3 Li4 54.2(3) . . ?
O6F Li3 Li1 150.5(11) . . ?
O1 Li3 Li1 65.9(3) . . ?
O6 Li3 Li1 157.2(5) . . ?
C9 Li3 Li1 95.4(4) . . ?
C13 Li3 Li1 57.1(3) . . ?
Li4 Li3 Li1 66.5(3) . . ?
O6F Li3 Li2 159.2(12) . . ?
O1 Li3 Li2 65.3(3) . . ?
O6 Li3 Li2 151.8(6) . . ?
C9 Li3 Li2 59.4(3) . . ?
C13 Li3 Li2 95.0(4) . . ?
Li4 Li3 Li2 68.1(3) . . ?
Li1 Li3 Li2 44.7(2) . . ?
O5F Li4 O5 8.4(11) . . ?
O5F Li4 O2 105.7(6) . . ?
O5 Li4 O2 98.1(8) . . ?
O5F Li4 C13 110.1(6) . . ?
O5 Li4 C13 117.3(8) . . ?
O2 Li4 C13 113.5(5) . . ?
O5F Li4 C9 110.1(6) . . ?
O5 Li4 C9 110.1(8) . . ?
O2 Li4 C9 108.4(4) . . ?
C13 Li4 C9 108.9(3) . . ?
O5F Li4 Li3 127.1(6) . . ?
O5 Li4 Li3 134.4(8) . . ?
O2 Li4 Li3 127.1(4) . . ?
C13 Li4 Li3 54.6(3) . . ?
C9 Li4 Li3 54.4(3) . . ?
O5F Li4 Li1 153.7(6) . . ?
O5 Li4 Li1 152.7(8) . . ?
O2 Li4 Li1 65.4(3) . . ?
C13 Li4 Li1 57.6(3) . . ?
C9 Li4 Li1 96.1(4) . . ?
Li3 Li4 Li1 67.7(3) . . ?
O5F Li4 Li2 155.6(6) . . ?
O5 Li4 Li2 148.2(8) . . ?
O2 Li4 Li2 63.2(3) . . ?
C13 Li4 Li2 94.2(4) . . ?
C9 Li4 Li2 58.7(3) . . ?
Li3 Li4 Li2 66.7(3) . . ?
Li1 Li4 Li2 44.6(2) . . ?

_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x2300
_database_code_depnum_ccdc_archive 'CCDC 1536226'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_date             2016-09-15T19:20:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H25 O5 Sn, C16 H32 Li'
_chemical_formula_sum            'C56 H57 Li O9 Sn'
_chemical_formula_weight         999.65
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
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'

_cell_length_a                   22.8955(5)
_cell_length_b                   12.0287(2)
_cell_length_c                   18.1593(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.657(3)
_cell_angle_gamma                90
_cell_volume                     4838.38(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    10417
_cell_measurement_theta_min      2.822
_cell_measurement_theta_max      29.777

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2072
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.586
_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_absorpt_correction_T_min  0.98443
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_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_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_number            24508
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             12765
_reflns_number_gt                10966
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_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.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12765
_refine_ls_number_parameters     653
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.07
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.020(11)
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
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 ?

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
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 . ?
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
