# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_h10alj27
_database_code_depnum_ccdc_archive 'CCDC 1487174'
_audit_update_record             
;
2016-06-22 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H76 O6 Sn2'
_chemical_formula_weight         1418.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.49000(10)
_cell_length_b                   13.0510(2)
_cell_length_c                   40.6560(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1630(10)
_cell_angle_gamma                90.00
_cell_volume                     6622.49(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15167
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      27.51

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_T_max  0.8880
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa CCD Diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            88285
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.51
_reflns_number_total             15167
_reflns_number_gt                11918
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Kappa CCD'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP 3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0125P)²+11.6167P] 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_extinction_coef       ?
_refine_ls_number_reflns         15167
_refine_ls_number_parameters     820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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 0.292105(15) 0.430155(16) 0.689348(5) 0.01958(5) Uani 1 1 d . . .
Sn2 Sn 0.272603(16) 0.516489(16) 0.607237(5) 0.02022(5) Uani 1 1 d . . .
O1 O 0.30086(15) 0.28138(15) 0.67359(5) 0.0222(4) Uani 1 1 d . . .
O4 O 0.38772(15) 0.47516(15) 0.64781(5) 0.0193(4) Uani 1 1 d . . .
O3 O 0.27583(16) 0.37024(16) 0.58926(5) 0.0248(5) Uani 1 1 d . . .
O2 O 0.17567(15) 0.46546(15) 0.64789(5) 0.0191(4) Uani 1 1 d . . .
C1 C 0.3031(2) 0.1936(2) 0.69434(7) 0.0191(6) Uani 1 1 d . . .
C105 C 0.1268(3) 0.2677(3) 0.76563(8) 0.0314(8) Uani 1 1 d . . .
H105 H 0.0526 0.2684 0.7701 0.038 Uiso 1 1 calc R . .
C114 C 0.1953(2) 0.0265(2) 0.69667(8) 0.0273(7) Uani 1 1 d . . .
H114 H 0.2138 0.0222 0.7195 0.033 Uiso 1 1 calc R . .
C101 C 0.2681(2) 0.2254(2) 0.72873(7) 0.0211(6) Uani 1 1 d . . .
C107 C 0.4165(2) 0.1459(2) 0.69436(7) 0.0208(6) Uani 1 1 d . . .
C108 C 0.4760(2) 0.1563(2) 0.66632(8) 0.0249(7) Uani 1 1 d . . .
H108 H 0.4472 0.1945 0.6482 0.030 Uiso 1 1 calc R . .
C113 C 0.2294(2) 0.1102(2) 0.67849(7) 0.0215(6) Uani 1 1 d . . .
C417 C 0.6239(2) 0.3508(2) 0.71292(8) 0.0264(7) Uani 1 1 d . . .
H417 H 0.6155 0.2828 0.7207 0.032 Uiso 1 1 calc R . .
C103 C 0.3080(3) 0.3046(2) 0.78178(8) 0.0264(7) Uani 1 1 d . . .
H103 H 0.3594 0.3305 0.7975 0.032 Uiso 1 1 calc R . .
C413 C 0.5597(2) 0.4917(2) 0.67896(7) 0.0204(6) Uani 1 1 d . . .
C401 C 0.4591(2) 0.6464(2) 0.65559(8) 0.0224(6) Uani 1 1 d . . .
C407 C 0.5523(2) 0.5108(2) 0.62008(7) 0.0233(7) Uani 1 1 d . . .
C213 C 0.0264(2) 0.5750(2) 0.62860(7) 0.0223(6) Uani 1 1 d . . .
C216 C -0.0528(3) 0.7031(3) 0.57817(9) 0.0355(8) Uani 1 1 d . . .
H216 H -0.0772 0.7478 0.5610 0.043 Uiso 1 1 calc R . .
C212 C 0.0326(2) 0.5071(3) 0.71702(8) 0.0279(7) Uani 1 1 d . . .
H212 H -0.0154 0.4509 0.7145 0.033 Uiso 1 1 calc R . .
C415 C 0.7218(2) 0.5085(2) 0.71295(7) 0.0253(7) Uani 1 1 d . . .
H415 H 0.7812 0.5487 0.7205 0.030 Uiso 1 1 calc R . .
C2 C 0.0673(2) 0.4993(2) 0.65510(7) 0.0216(6) Uani 1 1 d . . .
C414 C 0.6468(2) 0.5492(2) 0.69061(7) 0.0232(7) Uani 1 1 d . . .
H414 H 0.6550 0.6176 0.6831 0.028 Uiso 1 1 calc R . .
C207 C 0.0778(2) 0.5492(2) 0.68947(7) 0.0229(7) Uani 1 1 d . . .
C203 C -0.0407(2) 0.2254(3) 0.66106(8) 0.0291(7) Uani 1 1 d . . .
H203 H -0.0137 0.1582 0.6649 0.035 Uiso 1 1 calc R . .
C106 C 0.1599(2) 0.2281(2) 0.73615(8) 0.0249(7) Uani 1 1 d . . .
H106 H 0.1079 0.2022 0.7206 0.030 Uiso 1 1 calc R . .
C313 C 0.3501(2) 0.2632(2) 0.54764(8) 0.0242(7) Uani 1 1 d . . .
C110 C 0.6197(3) 0.0561(3) 0.69054(8) 0.0311(8) Uani 1 1 d . . .
H110 H 0.6892 0.0270 0.6895 0.037 Uiso 1 1 calc R . .
C204 C -0.1495(3) 0.2407(3) 0.65658(8) 0.0306(8) Uani 1 1 d . . .
H204 H -0.1974 0.1843 0.6574 0.037 Uiso 1 1 calc R . .
C201 C -0.0085(2) 0.4069(2) 0.65495(7) 0.0220(6) Uani 1 1 d . . .
C102 C 0.3412(2) 0.2656(2) 0.75223(7) 0.0226(6) Uani 1 1 d . . .
H102 H 0.4153 0.2662 0.7478 0.027 Uiso 1 1 calc R . .
C208 C 0.1462(2) 0.6341(2) 0.69384(8) 0.0261(7) Uani 1 1 d . . .
H208 H 0.1767 0.6652 0.6752 0.031 Uiso 1 1 calc R . .
C209 C 0.1694(3) 0.6726(3) 0.72470(8) 0.0322(8) Uani 1 1 d . . .
H209 H 0.2161 0.7297 0.7273 0.039 Uiso 1 1 calc R . .
C109 C 0.5765(2) 0.1121(2) 0.66430(8) 0.0296(7) Uani 1 1 d . . .
H109 H 0.6157 0.1202 0.6449 0.036 Uiso 1 1 calc R . .
C115 C 0.1346(3) -0.0503(3) 0.68162(9) 0.0343(8) Uani 1 1 d . . .
H115 H 0.1105 -0.1064 0.6943 0.041 Uiso 1 1 calc R . .
C104 C 0.1999(3) 0.3061(2) 0.78862(8) 0.0296(7) Uani 1 1 d . . .
H104 H 0.1768 0.3332 0.8088 0.035 Uiso 1 1 calc R . .
C310 C -0.0473(3) 0.2028(3) 0.53829(9) 0.0379(9) Uani 1 1 d . . .
H310 H -0.1162 0.1733 0.5346 0.045 Uiso 1 1 calc R . .
C312 C 0.1190(3) 0.2614(2) 0.51760(8) 0.0287(7) Uani 1 1 d . . .
H312 H 0.1643 0.2711 0.4996 0.034 Uiso 1 1 calc R . .
C307 C 0.1538(2) 0.2920(2) 0.54907(8) 0.0239(7) Uani 1 1 d . . .
C408 C 0.5417(2) 0.4172(3) 0.60409(8) 0.0302(8) Uani 1 1 d . . .
H408 H 0.4869 0.3710 0.6100 0.036 Uiso 1 1 calc R . .
C318 C 0.3904(3) 0.2001(3) 0.57261(9) 0.0317(8) Uani 1 1 d . . .
H318 H 0.3659 0.2081 0.5943 0.038 Uiso 1 1 calc R . .
C302 C 0.1877(3) 0.4970(2) 0.52326(8) 0.0305(7) Uani 1 1 d . . .
H302 H 0.1181 0.4680 0.5242 0.037 Uiso 1 1 calc R . .
C218 C 0.0232(2) 0.5425(3) 0.59571(8) 0.0265(7) Uani 1 1 d . . .
H218 H 0.0480 0.4759 0.5904 0.032 Uiso 1 1 calc R . .
C412 C 0.6336(3) 0.5767(3) 0.61094(8) 0.0362(8) Uani 1 1 d . . .
H412 H 0.6425 0.6409 0.6217 0.043 Uiso 1 1 calc R . .
C210 C 0.1250(3) 0.6288(3) 0.75225(9) 0.0365(9) Uani 1 1 d . . .
H210 H 0.1417 0.6555 0.7736 0.044 Uiso 1 1 calc R . .
C416 C 0.7101(2) 0.4089(2) 0.72428(8) 0.0271(7) Uani 1 1 d . . .
H416 H 0.7609 0.3809 0.7397 0.033 Uiso 1 1 calc R . .
C4 C 0.4865(2) 0.5330(2) 0.65070(7) 0.0199(6) Uani 1 1 d . . .
C3 C 0.2638(2) 0.3432(2) 0.55533(7) 0.0238(7) Uani 1 1 d . . .
C202 C 0.0298(2) 0.3078(2) 0.66003(7) 0.0245(7) Uani 1 1 d . . .
H202 H 0.1047 0.2963 0.6628 0.029 Uiso 1 1 calc R . .
C418 C 0.5498(2) 0.3911(2) 0.69030(8) 0.0236(7) Uani 1 1 d . . .
H418 H 0.4916 0.3500 0.6824 0.028 Uiso 1 1 calc R . .
C118 C 0.2035(2) 0.1147(3) 0.64501(8) 0.0279(7) Uani 1 1 d . . .
H118 H 0.2266 0.1712 0.6323 0.033 Uiso 1 1 calc R . .
C215 C -0.0543(3) 0.7343(3) 0.61047(10) 0.0375(9) Uani 1 1 d . . .
H215 H -0.0824 0.7997 0.6157 0.045 Uiso 1 1 calc R . .
C217 C -0.0155(2) 0.6064(3) 0.57081(9) 0.0335(8) Uani 1 1 d . . .
H217 H -0.0166 0.5836 0.5486 0.040 Uiso 1 1 calc R . .
C305 C 0.3885(3) 0.5837(3) 0.51941(9) 0.0389(9) Uani 1 1 d . . .
H305 H 0.4579 0.6127 0.5181 0.047 Uiso 1 1 calc R . .
C301 C 0.2752(2) 0.4418(2) 0.53487(7) 0.0255(7) Uani 1 1 d . . .
C211 C 0.0567(3) 0.5465(3) 0.74836(8) 0.0357(8) Uani 1 1 d . . .
H211 H 0.0259 0.5164 0.7671 0.043 Uiso 1 1 calc R . .
C411 C 0.7014(3) 0.5497(4) 0.58633(9) 0.0513(11) Uani 1 1 d . . .
H411 H 0.7559 0.5959 0.5802 0.062 Uiso 1 1 calc R . .
C306 C 0.3769(3) 0.4861(3) 0.53244(8) 0.0313(7) Uani 1 1 d . . .
H306 H 0.4387 0.4489 0.5398 0.038 Uiso 1 1 calc R . .
C111 C 0.5606(3) 0.0429(2) 0.71833(8) 0.0293(7) Uani 1 1 d . . .
H111 H 0.5892 0.0037 0.7363 0.035 Uiso 1 1 calc R . .
C214 C -0.0149(3) 0.6706(3) 0.63555(9) 0.0310(8) Uani 1 1 d . . .
H214 H -0.0164 0.6930 0.6578 0.037 Uiso 1 1 calc R . .
C402 C 0.4459(3) 0.7145(2) 0.62936(9) 0.0306(8) Uani 1 1 d . . .
H402 H 0.4567 0.6910 0.6076 0.037 Uiso 1 1 calc R . .
C311 C 0.0190(3) 0.2168(3) 0.51227(9) 0.0342(8) Uani 1 1 d . . .
H311 H -0.0039 0.1960 0.4907 0.041 Uiso 1 1 calc R . .
C314 C 0.3870(3) 0.2490(3) 0.51605(8) 0.0322(8) Uani 1 1 d . . .
H314 H 0.3599 0.2910 0.4985 0.039 Uiso 1 1 calc R . .
C206 C -0.1186(2) 0.4207(3) 0.65025(8) 0.0274(7) Uani 1 1 d . . .
H206 H -0.1462 0.4877 0.6465 0.033 Uiso 1 1 calc R . .
C112 C 0.4594(2) 0.0870(2) 0.72012(8) 0.0246(7) Uani 1 1 d . . .
H112 H 0.4191 0.0766 0.7392 0.030 Uiso 1 1 calc R . .
C308 C 0.0866(2) 0.2757(2) 0.57494(8) 0.0273(7) Uani 1 1 d . . .
H308 H 0.1095 0.2948 0.5966 0.033 Uiso 1 1 calc R . .
C304 C 0.3006(3) 0.6384(3) 0.50849(9) 0.0426(9) Uani 1 1 d . . .
H304 H 0.3088 0.7054 0.4998 0.051 Uiso 1 1 calc R . .
C303 C 0.1999(3) 0.5951(3) 0.51018(9) 0.0383(9) Uani 1 1 d . . .
H303 H 0.1386 0.6323 0.5024 0.046 Uiso 1 1 calc R . .
C406 C 0.4395(2) 0.6839(2) 0.68695(8) 0.0266(7) Uani 1 1 d . . .
H406 H 0.4460 0.6390 0.7053 0.032 Uiso 1 1 calc R . .
C409 C 0.6105(3) 0.3905(3) 0.57948(9) 0.0481(11) Uani 1 1 d . . .
H409 H 0.6028 0.3263 0.5686 0.058 Uiso 1 1 calc R . .
C205 C -0.1884(3) 0.3387(3) 0.65094(8) 0.0332(8) Uani 1 1 d . . .
H205 H -0.2633 0.3496 0.6475 0.040 Uiso 1 1 calc R . .
C405 C 0.4108(2) 0.7850(3) 0.69192(9) 0.0332(8) Uani 1 1 d . . .
H405 H 0.3985 0.8088 0.7135 0.040 Uiso 1 1 calc R . .
C309 C -0.0142(3) 0.2314(3) 0.56950(9) 0.0358(8) Uani 1 1 d . . .
H309 H -0.0598 0.2210 0.5874 0.043 Uiso 1 1 calc R . .
C404 C 0.4000(3) 0.8515(3) 0.66561(10) 0.0398(9) Uani 1 1 d . . .
H404 H 0.3807 0.9211 0.6690 0.048 Uiso 1 1 calc R . .
C317 C 0.4658(3) 0.1254(3) 0.56634(10) 0.0410(9) Uani 1 1 d . . .
H317 H 0.4924 0.0828 0.5838 0.049 Uiso 1 1 calc R . .
C117 C 0.1438(3) 0.0366(3) 0.63007(9) 0.0379(9) Uani 1 1 d . . .
H117 H 0.1269 0.0396 0.6071 0.046 Uiso 1 1 calc R . .
C316 C 0.5028(3) 0.1122(3) 0.53506(10) 0.0424(9) Uani 1 1 d . . .
H316 H 0.5549 0.0614 0.5308 0.051 Uiso 1 1 calc R . .
C116 C 0.1088(3) -0.0456(3) 0.64823(9) 0.0381(9) Uani 1 1 d . . .
H116 H 0.0674 -0.0984 0.6379 0.046 Uiso 1 1 calc R . .
C403 C 0.4176(3) 0.8154(3) 0.63437(10) 0.0399(9) Uani 1 1 d . . .
H403 H 0.4102 0.8605 0.6161 0.048 Uiso 1 1 calc R . .
C315 C 0.4624(3) 0.1747(3) 0.50984(10) 0.0399(9) Uani 1 1 d . . .
H315 H 0.4868 0.1663 0.4882 0.048 Uiso 1 1 calc R . .
C410 C 0.69097(13) 0.45794(13) 0.57081(4) 0.0590(13) Uani 1 1 d . . .
H410 H 0.7385 0.4398 0.5541 0.071 Uiso 1 1 calc R . .
O1S O 0.10055(13) 0.90264(13) 0.55604(4) 0.0506(7) Uani 1 1 d R . .
O2S O -0.21245(13) -0.04966(13) 0.62654(4) 0.0603(8) Uani 1 1 d R . .
C4S C 0.18795(13) 0.84145(13) 0.56694(4) 0.0455(10) Uani 1 1 d R . .
H4S1 H 0.1821 0.7721 0.5572 0.055 Uiso 1 1 calc R . .
H4S2 H 0.1894 0.8349 0.5912 0.055 Uiso 1 1 calc R . .
C1S C 0.1387(3) 0.9815(3) 0.53472(11) 0.0545(11) Uani 1 1 d . . .
H1S1 H 0.1413 1.0483 0.5463 0.065 Uiso 1 1 calc R . .
H1S2 H 0.0908 0.9881 0.5149 0.065 Uiso 1 1 calc R . .
C3S C 0.2885(3) 0.8941(3) 0.55604(10) 0.0524(11) Uani 1 1 d . . .
H3S1 H 0.3450 0.8436 0.5512 0.063 Uiso 1 1 calc R . .
H3S2 H 0.3166 0.9426 0.5730 0.063 Uiso 1 1 calc R . .
C2S C 0.2497(3) 0.9499(4) 0.52524(11) 0.0590(12) Uani 1 1 d . . .
H2S1 H 0.2951 1.0101 0.5207 0.071 Uiso 1 1 calc R . .
H2S2 H 0.2473 0.9040 0.5058 0.071 Uiso 1 1 calc R . .
C5S C -0.3044(4) -0.1081(4) 0.61806(12) 0.0636(13) Uani 1 1 d . . .
H5S1 H -0.3692 -0.0743 0.6262 0.076 Uiso 1 1 calc R . .
H5S2 H -0.2986 -0.1772 0.6281 0.076 Uiso 1 1 calc R . .
C6S C -0.3120(5) -0.1164(4) 0.58157(14) 0.0827(16) Uani 1 1 d . . .
H6S1 H -0.3845 -0.0972 0.5730 0.099 Uiso 1 1 calc R . .
H6S2 H -0.2961 -0.1871 0.5744 0.099 Uiso 1 1 calc R . .
C8S C -0.1858(5) 0.0089(4) 0.59922(14) 0.0822(17) Uani 1 1 d . . .
H8S1 H -0.1070 0.0150 0.5982 0.099 Uiso 1 1 calc R . .
H8S2 H -0.2164 0.0786 0.6008 0.099 Uiso 1 1 calc R . .
C7S C -0.2298(6) -0.0429(6) 0.56986(15) 0.110(2) Uani 1 1 d . . .
H7S1 H -0.1727 -0.0800 0.5586 0.131 Uiso 1 1 calc R . .
H7S2 H -0.2631 0.0073 0.5543 0.131 Uiso 1 1 calc R . .


_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 O1 2.049(2) . ?
Sn1 O4 2.1854(19) . ?
Sn1 O2 2.2324(19) . ?
Sn2 O3 2.045(2) . ?
Sn2 O2 2.1890(19) . ?
Sn2 O4 2.2135(19) . ?
O1 C1 1.422(3) . ?
O4 C4 1.447(3) . ?
O3 C3 1.426(3) . ?
O2 C2 1.464(3) . ?
C1 C101 1.537(4) . ?
C1 C107 1.547(4) . ?
C1 C113 1.550(4) . ?
C105 C104 1.377(5) . ?
C105 C106 1.383(4) . ?
C105 H105 0.9500 . ?
C114 C115 1.386(4) . ?
C114 C113 1.395(4) . ?
C114 H114 0.9500 . ?
C101 C106 1.397(4) . ?
C101 C102 1.399(4) . ?
C107 C112 1.390(4) . ?
C107 C108 1.391(4) . ?
C108 C109 1.387(4) . ?
C108 H108 0.9500 . ?
C113 C118 1.388(4) . ?
C417 C416 1.381(4) . ?
C417 C418 1.384(4) . ?
C417 H417 0.9500 . ?
C103 C102 1.382(4) . ?
C103 C104 1.389(4) . ?
C103 H103 0.9500 . ?
C413 C414 1.390(4) . ?
C413 C418 1.399(4) . ?
C413 C4 1.539(4) . ?
C401 C402 1.393(4) . ?
C401 C406 1.396(4) . ?
C401 C4 1.533(4) . ?
C407 C408 1.388(4) . ?
C407 C412 1.393(4) . ?
C407 C4 1.545(4) . ?
C213 C214 1.383(4) . ?
C213 C218 1.402(4) . ?
C213 C2 1.535(4) . ?
C216 C215 1.376(5) . ?
C216 C217 1.382(5) . ?
C216 H216 0.9500 . ?
C212 C207 1.387(4) . ?
C212 C211 1.396(5) . ?
C212 H212 0.9500 . ?
C415 C414 1.386(4) . ?
C415 C416 1.388(4) . ?
C415 H415 0.9500 . ?
C2 C201 1.533(4) . ?
C2 C207 1.543(4) . ?
C414 H414 0.9500 . ?
C207 C208 1.407(4) . ?
C203 C204 1.379(4) . ?
C203 C202 1.391(4) . ?
C203 H203 0.9500 . ?
C106 H106 0.9500 . ?
C313 C318 1.387(5) . ?
C313 C314 1.393(4) . ?
C313 C3 1.542(4) . ?
C110 C109 1.385(5) . ?
C110 C111 1.383(5) . ?
C110 H110 0.9500 . ?
C204 C205 1.384(5) . ?
C204 H204 0.9500 . ?
C201 C206 1.393(4) . ?
C201 C202 1.392(4) . ?
C102 H102 0.9500 . ?
C208 C209 1.372(4) . ?
C208 H208 0.9500 . ?
C209 C210 1.391(5) . ?
C209 H209 0.9500 . ?
C109 H109 0.9500 . ?
C115 C116 1.385(5) . ?
C115 H115 0.9500 . ?
C104 H104 0.9500 . ?
C310 C309 1.371(5) . ?
C310 C311 1.379(5) . ?
C310 H310 0.9500 . ?
C312 C311 1.388(5) . ?
C312 C307 1.394(4) . ?
C312 H312 0.9500 . ?
C307 C308 1.387(4) . ?
C307 C3 1.540(4) . ?
C408 C409 1.388(4) . ?
C408 H408 0.9500 . ?
C318 C317 1.386(5) . ?
C318 H318 0.9500 . ?
C302 C301 1.378(4) . ?
C302 C303 1.396(5) . ?
C302 H302 0.9500 . ?
C218 C217 1.384(4) . ?
C218 H218 0.9500 . ?
C412 C411 1.380(5) . ?
C412 H412 0.9500 . ?
C210 C211 1.378(5) . ?
C210 H210 0.9500 . ?
C416 H416 0.9500 . ?
C3 C301 1.542(4) . ?
C202 H202 0.9500 . ?
C418 H418 0.9500 . ?
C118 C117 1.390(5) . ?
C118 H118 0.9500 . ?
C215 C214 1.391(5) . ?
C215 H215 0.9500 . ?
C217 H217 0.9500 . ?
C305 C304 1.369(5) . ?
C305 C306 1.389(5) . ?
C305 H305 0.9500 . ?
C301 C306 1.402(4) . ?
C211 H211 0.9500 . ?
C411 C410 1.358(5) . ?
C411 H411 0.9500 . ?
C306 H306 0.9500 . ?
C111 C112 1.393(4) . ?
C111 H111 0.9500 . ?
C214 H214 0.9500 . ?
C402 C403 1.381(5) . ?
C402 H402 0.9500 . ?
C311 H311 0.9500 . ?
C314 C315 1.382(5) . ?
C314 H314 0.9500 . ?
C206 C205 1.381(4) . ?
C206 H206 0.9500 . ?
C112 H112 0.9500 . ?
C308 C309 1.395(4) . ?
C308 H308 0.9500 . ?
C304 C303 1.383(5) . ?
C304 H304 0.9500 . ?
C303 H303 0.9500 . ?
C406 C405 1.384(4) . ?
C406 H406 0.9500 . ?
C409 C410 1.391(4) . ?
C409 H409 0.9500 . ?
C205 H205 0.9500 . ?
C405 C404 1.380(5) . ?
C405 H405 0.9500 . ?
C309 H309 0.9500 . ?
C404 C403 1.380(5) . ?
C404 H404 0.9500 . ?
C317 C316 1.380(5) . ?
C317 H317 0.9500 . ?
C117 C116 1.382(5) . ?
C117 H117 0.9500 . ?
C316 C315 1.390(5) . ?
C316 H316 0.9500 . ?
C116 H116 0.9500 . ?
C403 H403 0.9500 . ?
C315 H315 0.9500 . ?
C410 H410 0.9500 . ?
O1S C4S 1.4104 . ?
O1S C1S 1.439(5) . ?
O2S C8S 1.399(5) . ?
O2S C5S 1.411(4) . ?
C4S C3S 1.513(4) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C1S C2S 1.510(6) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C3S C2S 1.513(6) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C5S C6S 1.487(7) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S C7S 1.496(8) . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
C8S C7S 1.461(8) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?

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
O1 Sn1 O4 88.62(8) . . ?
O1 Sn1 O2 90.02(8) . . ?
O4 Sn1 O2 73.76(7) . . ?
O3 Sn2 O2 90.27(8) . . ?
O3 Sn2 O4 91.02(8) . . ?
O2 Sn2 O4 74.07(7) . . ?
C1 O1 Sn1 125.28(17) . . ?
C4 O4 Sn1 124.50(16) . . ?
C4 O4 Sn2 117.46(16) . . ?
Sn1 O4 Sn2 106.43(8) . . ?
C3 O3 Sn2 125.01(18) . . ?
C2 O2 Sn2 126.95(16) . . ?
C2 O2 Sn1 119.47(16) . . ?
Sn2 O2 Sn1 105.65(8) . . ?
O1 C1 C101 108.8(2) . . ?
O1 C1 C107 108.8(2) . . ?
C101 C1 C107 113.6(2) . . ?
O1 C1 C113 108.7(2) . . ?
C101 C1 C113 112.5(2) . . ?
C107 C1 C113 104.3(2) . . ?
C104 C105 C106 120.8(3) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C115 C114 C113 120.4(3) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C106 C101 C102 117.1(3) . . ?
C106 C101 C1 120.9(3) . . ?
C102 C101 C1 121.4(3) . . ?
C112 C107 C108 117.9(3) . . ?
C112 C107 C1 123.4(3) . . ?
C108 C107 C1 118.5(3) . . ?
C109 C108 C107 121.4(3) . . ?
C109 C108 H108 119.3 . . ?
C107 C108 H108 119.3 . . ?
C118 C113 C114 119.2(3) . . ?
C118 C113 C1 119.4(3) . . ?
C114 C113 C1 121.2(3) . . ?
C416 C417 C418 120.5(3) . . ?
C416 C417 H417 119.8 . . ?
C418 C417 H417 119.8 . . ?
C102 C103 C104 120.3(3) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C414 C413 C418 118.2(3) . . ?
C414 C413 C4 120.0(3) . . ?
C418 C413 C4 121.2(3) . . ?
C402 C401 C406 117.1(3) . . ?
C402 C401 C4 122.5(3) . . ?
C406 C401 C4 120.3(3) . . ?
C408 C407 C412 118.5(3) . . ?
C408 C407 C4 119.9(3) . . ?
C412 C407 C4 121.0(3) . . ?
C214 C213 C218 118.1(3) . . ?
C214 C213 C2 123.6(3) . . ?
C218 C213 C2 118.1(3) . . ?
C215 C216 C217 119.6(3) . . ?
C215 C216 H216 120.2 . . ?
C217 C216 H216 120.2 . . ?
C207 C212 C211 120.7(3) . . ?
C207 C212 H212 119.6 . . ?
C211 C212 H212 119.6 . . ?
C414 C415 C416 119.9(3) . . ?
C414 C415 H415 120.0 . . ?
C416 C415 H415 120.0 . . ?
O2 C2 C201 109.7(2) . . ?
O2 C2 C213 109.9(2) . . ?
C201 C2 C213 108.3(2) . . ?
O2 C2 C207 105.1(2) . . ?
C201 C2 C207 111.5(2) . . ?
C213 C2 C207 112.3(2) . . ?
C415 C414 C413 121.1(3) . . ?
C415 C414 H414 119.4 . . ?
C413 C414 H414 119.4 . . ?
C212 C207 C208 118.3(3) . . ?
C212 C207 C2 122.8(3) . . ?
C208 C207 C2 118.5(3) . . ?
C204 C203 C202 120.4(3) . . ?
C204 C203 H203 119.8 . . ?
C202 C203 H203 119.8 . . ?
C105 C106 C101 121.3(3) . . ?
C105 C106 H106 119.3 . . ?
C101 C106 H106 119.3 . . ?
C318 C313 C314 118.2(3) . . ?
C318 C313 C3 119.4(3) . . ?
C314 C313 C3 122.3(3) . . ?
C109 C110 C111 119.4(3) . . ?
C109 C110 H110 120.3 . . ?
C111 C110 H110 120.3 . . ?
C203 C204 C205 119.6(3) . . ?
C203 C204 H204 120.2 . . ?
C205 C204 H204 120.2 . . ?
C206 C201 C202 118.2(3) . . ?
C206 C201 C2 120.4(3) . . ?
C202 C201 C2 121.4(3) . . ?
C103 C102 C101 121.5(3) . . ?
C103 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
C209 C208 C207 120.6(3) . . ?
C209 C208 H208 119.7 . . ?
C207 C208 H208 119.7 . . ?
C208 C209 C210 120.7(3) . . ?
C208 C209 H209 119.7 . . ?
C210 C209 H209 119.7 . . ?
C110 C109 C108 120.1(3) . . ?
C110 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C116 C115 C114 120.3(3) . . ?
C116 C115 H115 119.9 . . ?
C114 C115 H115 119.9 . . ?
C105 C104 C103 119.0(3) . . ?
C105 C104 H104 120.5 . . ?
C103 C104 H104 120.5 . . ?
C309 C310 C311 120.3(3) . . ?
C309 C310 H310 119.8 . . ?
C311 C310 H310 119.8 . . ?
C311 C312 C307 120.7(3) . . ?
C311 C312 H312 119.6 . . ?
C307 C312 H312 119.6 . . ?
C308 C307 C312 118.4(3) . . ?
C308 C307 C3 120.2(3) . . ?
C312 C307 C3 121.4(3) . . ?
C409 C408 C407 120.6(3) . . ?
C409 C408 H408 119.7 . . ?
C407 C408 H408 119.7 . . ?
C313 C318 C317 120.9(3) . . ?
C313 C318 H318 119.6 . . ?
C317 C318 H318 119.6 . . ?
C301 C302 C303 120.9(3) . . ?
C301 C302 H302 119.6 . . ?
C303 C302 H302 119.6 . . ?
C217 C218 C213 120.8(3) . . ?
C217 C218 H218 119.6 . . ?
C213 C218 H218 119.6 . . ?
C411 C412 C407 120.6(4) . . ?
C411 C412 H412 119.7 . . ?
C407 C412 H412 119.7 . . ?
C211 C210 C209 119.5(3) . . ?
C211 C210 H210 120.3 . . ?
C209 C210 H210 120.3 . . ?
C417 C416 C415 119.6(3) . . ?
C417 C416 H416 120.2 . . ?
C415 C416 H416 120.2 . . ?
O4 C4 C401 108.7(2) . . ?
O4 C4 C413 111.0(2) . . ?
C401 C4 C413 111.7(2) . . ?
O4 C4 C407 108.3(2) . . ?
C401 C4 C407 114.4(2) . . ?
C413 C4 C407 102.5(2) . . ?
O3 C3 C307 109.2(2) . . ?
O3 C3 C301 107.9(2) . . ?
C307 C3 C301 111.9(3) . . ?
O3 C3 C313 108.3(2) . . ?
C307 C3 C313 107.4(2) . . ?
C301 C3 C313 112.1(2) . . ?
C203 C202 C201 120.5(3) . . ?
C203 C202 H202 119.7 . . ?
C201 C202 H202 119.7 . . ?
C417 C418 C413 120.7(3) . . ?
C417 C418 H418 119.7 . . ?
C413 C418 H418 119.7 . . ?
C113 C118 C117 119.9(3) . . ?
C113 C118 H118 120.0 . . ?
C117 C118 H118 120.0 . . ?
C216 C215 C214 120.4(3) . . ?
C216 C215 H215 119.8 . . ?
C214 C215 H215 119.8 . . ?
C216 C217 C218 120.2(3) . . ?
C216 C217 H217 119.9 . . ?
C218 C217 H217 119.9 . . ?
C304 C305 C306 120.5(3) . . ?
C304 C305 H305 119.7 . . ?
C306 C305 H305 119.7 . . ?
C302 C301 C306 118.0(3) . . ?
C302 C301 C3 122.2(3) . . ?
C306 C301 C3 119.0(3) . . ?
C210 C211 C212 120.2(3) . . ?
C210 C211 H211 119.9 . . ?
C212 C211 H211 119.9 . . ?
C410 C411 C412 120.8(3) . . ?
C410 C411 H411 119.6 . . ?
C412 C411 H411 119.6 . . ?
C305 C306 C301 120.8(3) . . ?
C305 C306 H306 119.6 . . ?
C301 C306 H306 119.6 . . ?
C110 C111 C112 120.3(3) . . ?
C110 C111 H111 119.9 . . ?
C112 C111 H111 119.9 . . ?
C213 C214 C215 120.9(3) . . ?
C213 C214 H214 119.6 . . ?
C215 C214 H214 119.6 . . ?
C403 C402 C401 121.3(3) . . ?
C403 C402 H402 119.4 . . ?
C401 C402 H402 119.4 . . ?
C310 C311 C312 119.9(3) . . ?
C310 C311 H311 120.1 . . ?
C312 C311 H311 120.1 . . ?
C315 C314 C313 120.8(3) . . ?
C315 C314 H314 119.6 . . ?
C313 C314 H314 119.6 . . ?
C205 C206 C201 121.2(3) . . ?
C205 C206 H206 119.4 . . ?
C201 C206 H206 119.4 . . ?
C107 C112 C111 120.9(3) . . ?
C107 C112 H112 119.5 . . ?
C111 C112 H112 119.5 . . ?
C307 C308 C309 120.8(3) . . ?
C307 C308 H308 119.6 . . ?
C309 C308 H308 119.6 . . ?
C305 C304 C303 119.4(3) . . ?
C305 C304 H304 120.3 . . ?
C303 C304 H304 120.3 . . ?
C304 C303 C302 120.4(4) . . ?
C304 C303 H303 119.8 . . ?
C302 C303 H303 119.8 . . ?
C405 C406 C401 121.6(3) . . ?
C405 C406 H406 119.2 . . ?
C401 C406 H406 119.2 . . ?
C408 C409 C410 119.8(3) . . ?
C408 C409 H409 120.1 . . ?
C410 C409 H409 120.1 . . ?
C206 C205 C204 120.0(3) . . ?
C206 C205 H205 120.0 . . ?
C204 C205 H205 120.0 . . ?
C404 C405 C406 120.3(3) . . ?
C404 C405 H405 119.9 . . ?
C406 C405 H405 119.9 . . ?
C310 C309 C308 119.9(3) . . ?
C310 C309 H309 120.1 . . ?
C308 C309 H309 120.1 . . ?
C405 C404 C403 118.9(3) . . ?
C405 C404 H404 120.5 . . ?
C403 C404 H404 120.5 . . ?
C316 C317 C318 120.7(4) . . ?
C316 C317 H317 119.7 . . ?
C318 C317 H317 119.7 . . ?
C116 C117 C118 120.7(3) . . ?
C116 C117 H117 119.6 . . ?
C118 C117 H117 119.6 . . ?
C317 C316 C315 118.8(3) . . ?
C317 C316 H316 120.6 . . ?
C315 C316 H316 120.6 . . ?
C117 C116 C115 119.4(3) . . ?
C117 C116 H116 120.3 . . ?
C115 C116 H116 120.3 . . ?
C402 C403 C404 120.8(3) . . ?
C402 C403 H403 119.6 . . ?
C404 C403 H403 119.6 . . ?
C314 C315 C316 120.5(3) . . ?
C314 C315 H315 119.7 . . ?
C316 C315 H315 119.7 . . ?
C411 C410 C409 119.9(2) . . ?
C411 C410 H410 120.1 . . ?
C409 C410 H410 120.1 . . ?
C4S O1S C1S 108.93(19) . . ?
C8S O2S C5S 108.5(4) . . ?
O1S C4S C3S 107.00(18) . . ?
O1S C4S H4S1 110.3 . . ?
C3S C4S H4S1 110.3 . . ?
O1S C4S H4S2 110.3 . . ?
C3S C4S H4S2 110.3 . . ?
H4S1 C4S H4S2 108.6 . . ?
O1S C1S C2S 106.6(3) . . ?
O1S C1S H1S1 110.4 . . ?
C2S C1S H1S1 110.4 . . ?
O1S C1S H1S2 110.4 . . ?
C2S C1S H1S2 110.4 . . ?
H1S1 C1S H1S2 108.6 . . ?
C4S C3S C2S 102.6(3) . . ?
C4S C3S H3S1 111.3 . . ?
C2S C3S H3S1 111.3 . . ?
C4S C3S H3S2 111.3 . . ?
C2S C3S H3S2 111.3 . . ?
H3S1 C3S H3S2 109.2 . . ?
C1S C2S C3S 100.9(3) . . ?
C1S C2S H2S1 111.6 . . ?
C3S C2S H2S1 111.6 . . ?
C1S C2S H2S2 111.6 . . ?
C3S C2S H2S2 111.6 . . ?
H2S1 C2S H2S2 109.4 . . ?
O2S C5S C6S 107.7(4) . . ?
O2S C5S H5S1 110.2 . . ?
C6S C5S H5S1 110.2 . . ?
O2S C5S H5S2 110.2 . . ?
C6S C5S H5S2 110.2 . . ?
H5S1 C5S H5S2 108.5 . . ?
C5S C6S C7S 104.6(5) . . ?
C5S C6S H6S1 110.8 . . ?
C7S C6S H6S1 110.8 . . ?
C5S C6S H6S2 110.8 . . ?
C7S C6S H6S2 110.8 . . ?
H6S1 C6S H6S2 108.9 . . ?
O2S C8S C7S 107.6(4) . . ?
O2S C8S H8S1 110.2 . . ?
C7S C8S H8S1 110.2 . . ?
O2S C8S H8S2 110.2 . . ?
C7S C8S H8S2 110.2 . . ?
H8S1 C8S H8S2 108.5 . . ?
C8S C7S C6S 106.2(5) . . ?
C8S C7S H7S1 110.5 . . ?
C6S C7S H7S1 110.5 . . ?
C8S C7S H7S2 110.5 . . ?
C6S C7S H7S2 110.5 . . ?
H7S1 C7S H7S2 108.7 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.603
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.089
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF
_chemical_properties_physical    ', Air-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_e16alj03
_database_code_depnum_ccdc_archive 'CCDC 1508117'
_audit_update_record             
;
2016-10-04 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H44 O4 Sn2'
_chemical_formula_sum            'C52 H44 O4 Sn2'
_chemical_formula_weight         970.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7376(7)
_cell_length_b                   10.0924(6)
_cell_length_c                   12.1457(9)
_cell_angle_alpha                77.187(6)
_cell_angle_beta                 68.707(7)
_cell_angle_gamma                87.128(6)
_cell_volume                     1083.84(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3467
_cell_measurement_theta_min      3.7100
_cell_measurement_theta_max      27.3580

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.175
_exptl_absorpt_coefficient_mu    1.197
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_T_min  0.91760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.855
_oxdiff_exptl_absorpt_empirical_full_max 1.178
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            8636
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.384
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4970
_reflns_number_gt                3977
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
the two heaviest peaks are 1.4 and 2.1 A away from Sn and are artefacts
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+0.8315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4970
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.63004(4) 0.87468(3) 0.48654(3) 0.03997(14) Uani 1 1 d . . . . .
O1 O 0.5158(4) 0.7963(4) 0.4055(3) 0.0500(9) Uani 1 1 d . . . . .
O2 O 0.4167(3) 0.9302(3) 0.6001(2) 0.0367(7) Uani 1 1 d . . . . .
C1 C 0.5462(5) 0.6666(5) 0.3749(4) 0.0384(11) Uani 1 1 d . . . . .
H1 H 0.5662 0.6026 0.4427 0.046 Uiso 1 1 calc R U . . .
C2 C 0.3110(5) 0.8305(5) 0.6910(4) 0.0364(10) Uani 1 1 d . . . . .
H2 H 0.3131 0.7485 0.6569 0.044 Uiso 1 1 calc R U . . .
C101 C 0.6800(5) 0.6745(5) 0.2606(4) 0.0384(10) Uani 1 1 d . . . . .
C102 C 0.6789(6) 0.7502(6) 0.1506(4) 0.0510(13) Uani 1 1 d . . . . .
H102 H 0.5940 0.7992 0.1475 0.061 Uiso 1 1 calc R U . . .
C103 C 0.8000(7) 0.7549(7) 0.0454(5) 0.0700(19) Uani 1 1 d . . . . .
H103 H 0.7978 0.8068 -0.0294 0.084 Uiso 1 1 calc R U . . .
C104 C 0.9219(7) 0.6859(9) 0.0483(6) 0.078(2) Uani 1 1 d . . . . .
H104 H 1.0041 0.6882 -0.0245 0.093 Uiso 1 1 calc R U . . .
C105 C 0.9269(6) 0.6134(8) 0.1555(6) 0.0707(19) Uani 1 1 d . . . . .
H105 H 1.0135 0.5667 0.1572 0.085 Uiso 1 1 calc R U . . .
C106 C 0.8051(6) 0.6070(6) 0.2635(5) 0.0527(13) Uani 1 1 d . . . . .
H106 H 0.8092 0.5564 0.3380 0.063 Uiso 1 1 calc R U . . .
C111 C 0.4092(5) 0.6140(5) 0.3632(4) 0.0362(10) Uani 1 1 d . . . . .
C112 C 0.4156(6) 0.4933(5) 0.3252(4) 0.0413(11) Uani 1 1 d . . . . .
H112 H 0.5050 0.4459 0.3059 0.050 Uiso 1 1 calc R U . . .
C113 C 0.2919(6) 0.4409(5) 0.3151(4) 0.0465(13) Uani 1 1 d . . . . .
H113 H 0.2980 0.3584 0.2884 0.056 Uiso 1 1 calc R U . . .
C114 C 0.1649(7) 0.5059(6) 0.3428(5) 0.0564(15) Uani 1 1 d . . . . .
H114 H 0.0807 0.4686 0.3371 0.068 Uiso 1 1 calc R U . . .
C115 C 0.1559(6) 0.6257(7) 0.3793(5) 0.0600(16) Uani 1 1 d . . . . .
H115 H 0.0656 0.6719 0.3981 0.072 Uiso 1 1 calc R U . . .
C116 C 0.2788(6) 0.6809(5) 0.3892(5) 0.0474(12) Uani 1 1 d . . . . .
H116 H 0.2721 0.7647 0.4140 0.057 Uiso 1 1 calc R U . . .
C201 C 0.3518(5) 0.7879(5) 0.8021(4) 0.0337(10) Uani 1 1 d . . . . .
C202 C 0.3060(5) 0.6596(5) 0.8780(4) 0.0379(10) Uani 1 1 d . . . . .
H202 H 0.2515 0.5997 0.8576 0.046 Uiso 1 1 calc R U . . .
C203 C 0.3380(6) 0.6184(5) 0.9810(4) 0.0474(12) Uani 1 1 d . . . . .
H203 H 0.3044 0.5314 1.0320 0.057 Uiso 1 1 calc R U . . .
C204 C 0.4189(7) 0.7034(6) 1.0102(5) 0.0585(15) Uani 1 1 d . . . . .
H204 H 0.4414 0.6752 1.0816 0.070 Uiso 1 1 calc R U . . .
C205 C 0.4670(7) 0.8285(6) 0.9366(5) 0.0543(14) Uani 1 1 d . . . . .
H205 H 0.5226 0.8869 0.9574 0.065 Uiso 1 1 calc R U . . .
C206 C 0.4354(6) 0.8713(5) 0.8319(4) 0.0470(12) Uani 1 1 d . . . . .
H206 H 0.4711 0.9577 0.7806 0.056 Uiso 1 1 calc R U . . .
C211 C 0.1584(6) 0.8886(5) 0.7174(4) 0.0448(12) Uani 1 1 d . . . . .
C212 C 0.0651(7) 0.8505(7) 0.6660(5) 0.0599(16) Uani 1 1 d . . . . .
H212 H 0.0942 0.7831 0.6192 0.072 Uiso 1 1 calc R U . . .
C213 C -0.0707(8) 0.9099(9) 0.6821(7) 0.080(2) Uani 1 1 d . . . . .
H213 H -0.1346 0.8815 0.6477 0.096 Uiso 1 1 calc R U . . .
C214 C -0.1121(7) 1.0077(8) 0.7463(8) 0.083(3) Uani 1 1 d . . . . .
H214 H -0.2038 1.0499 0.7549 0.100 Uiso 1 1 calc R U . . .
C215 C -0.0223(7) 1.0469(6) 0.7998(7) 0.0724(19) Uani 1 1 d . . . . .
H215 H -0.0525 1.1143 0.8467 0.087 Uiso 1 1 calc R U . . .
C216 C 0.1125(6) 0.9867(6) 0.7843(5) 0.0535(14) Uani 1 1 d . . . . .
H216 H 0.1747 1.0139 0.8208 0.064 Uiso 1 1 calc R U . . .


_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 O1 2.015(3) . ?
Sn1 O2 2.128(3) 2_676 ?
Sn1 O2 2.163(3) . ?
O1 C1 1.427(6) . ?
O2 C2 1.441(5) . ?
O2 Sn1 2.128(3) 2_676 ?
C1 C101 1.510(7) . ?
C1 C111 1.525(6) . ?
C1 H1 1.0000 . ?
C2 C201 1.510(6) . ?
C2 C211 1.519(7) . ?
C2 H2 1.0000 . ?
C101 C106 1.373(7) . ?
C101 C102 1.388(7) . ?
C102 C103 1.382(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.353(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.361(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.404(8) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C116 1.373(7) . ?
C111 C112 1.385(7) . ?
C112 C113 1.394(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.337(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.366(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.399(8) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C201 C206 1.386(6) . ?
C201 C202 1.398(6) . ?
C202 C203 1.369(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.374(8) . ?
C203 H203 0.9500 . ?
C204 C205 1.367(8) . ?
C204 H204 0.9500 . ?
C205 C206 1.388(7) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C211 C216 1.375(8) . ?
C211 C212 1.384(7) . ?
C212 C213 1.389(10) . ?
C212 H212 0.9500 . ?
C213 C214 1.349(11) . ?
C213 H213 0.9500 . ?
C214 C215 1.381(10) . ?
C214 H214 0.9500 . ?
C215 C216 1.385(8) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?

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
O1 Sn1 O2 86.85(13) . 2_676 ?
O1 Sn1 O2 84.95(14) . . ?
O2 Sn1 O2 72.05(12) 2_676 . ?
C1 O1 Sn1 122.1(3) . . ?
C2 O2 Sn1 126.6(3) . 2_676 ?
C2 O2 Sn1 122.0(3) . . ?
Sn1 O2 Sn1 107.95(12) 2_676 . ?
O1 C1 C101 111.3(4) . . ?
O1 C1 C111 108.3(4) . . ?
C101 C1 C111 111.8(4) . . ?
O1 C1 H1 108.4 . . ?
C101 C1 H1 108.4 . . ?
C111 C1 H1 108.4 . . ?
O2 C2 C201 110.6(4) . . ?
O2 C2 C211 108.5(4) . . ?
C201 C2 C211 113.2(4) . . ?
O2 C2 H2 108.1 . . ?
C201 C2 H2 108.1 . . ?
C211 C2 H2 108.1 . . ?
C106 C101 C102 118.8(5) . . ?
C106 C101 C1 120.6(4) . . ?
C102 C101 C1 120.6(5) . . ?
C103 C102 C101 120.6(6) . . ?
C103 C102 H102 119.7 . . ?
C101 C102 H102 119.7 . . ?
C104 C103 C102 120.3(6) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C103 C104 C105 120.1(6) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C104 C105 C106 120.5(6) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C101 C106 C105 119.6(5) . . ?
C101 C106 H106 120.2 . . ?
C105 C106 H106 120.2 . . ?
C116 C111 C112 118.3(5) . . ?
C116 C111 C1 122.7(4) . . ?
C112 C111 C1 119.0(4) . . ?
C111 C112 C113 120.6(5) . . ?
C111 C112 H112 119.7 . . ?
C113 C112 H112 119.7 . . ?
C114 C113 C112 120.4(5) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C113 C114 C115 120.2(5) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C114 C115 C116 120.4(5) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C111 C116 C115 120.0(5) . . ?
C111 C116 H116 120.0 . . ?
C115 C116 H116 120.0 . . ?
C206 C201 C202 118.0(4) . . ?
C206 C201 C2 122.3(4) . . ?
C202 C201 C2 119.7(4) . . ?
C203 C202 C201 121.4(5) . . ?
C203 C202 H202 119.3 . . ?
C201 C202 H202 119.3 . . ?
C202 C203 C204 119.7(5) . . ?
C202 C203 H203 120.1 . . ?
C204 C203 H203 120.1 . . ?
C205 C204 C203 120.0(5) . . ?
C205 C204 H204 120.0 . . ?
C203 C204 H204 120.0 . . ?
C204 C205 C206 120.8(5) . . ?
C204 C205 H205 119.6 . . ?
C206 C205 H205 119.6 . . ?
C201 C206 C205 120.0(5) . . ?
C201 C206 H206 120.0 . . ?
C205 C206 H206 120.0 . . ?
C216 C211 C212 118.0(6) . . ?
C216 C211 C2 121.9(4) . . ?
C212 C211 C2 119.9(5) . . ?
C211 C212 C213 120.7(7) . . ?
C211 C212 H212 119.6 . . ?
C213 C212 H212 119.6 . . ?
C214 C213 C212 120.2(6) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C213 C214 C215 120.5(7) . . ?
C213 C214 H214 119.8 . . ?
C215 C214 H214 119.8 . . ?
C214 C215 C216 119.1(7) . . ?
C214 C215 H215 120.4 . . ?
C216 C215 H215 120.4 . . ?
C211 C216 C215 121.5(6) . . ?
C211 C216 H216 119.3 . . ?
C215 C216 H216 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 O1 C1 C101 -78.8(4) . . . . ?
Sn1 O1 C1 C111 157.9(3) . . . . ?
Sn1 O2 C2 C201 -125.7(3) 2_676 . . . ?
Sn1 O2 C2 C201 78.0(4) . . . . ?
Sn1 O2 C2 C211 -1.0(5) 2_676 . . . ?
Sn1 O2 C2 C211 -157.4(3) . . . . ?
O1 C1 C101 C106 115.3(5) . . . . ?
C111 C1 C101 C106 -123.4(5) . . . . ?
O1 C1 C101 C102 -64.7(6) . . . . ?
C111 C1 C101 C102 56.6(6) . . . . ?
C106 C101 C102 C103 1.5(8) . . . . ?
C1 C101 C102 C103 -178.5(5) . . . . ?
C101 C102 C103 C104 -0.2(10) . . . . ?
C102 C103 C104 C105 -1.2(11) . . . . ?
C103 C104 C105 C106 1.3(11) . . . . ?
C102 C101 C106 C105 -1.5(8) . . . . ?
C1 C101 C106 C105 178.5(5) . . . . ?
C104 C105 C106 C101 0.1(10) . . . . ?
O1 C1 C111 C116 -5.0(6) . . . . ?
C101 C1 C111 C116 -128.0(5) . . . . ?
O1 C1 C111 C112 175.3(4) . . . . ?
C101 C1 C111 C112 52.3(6) . . . . ?
C116 C111 C112 C113 -0.7(7) . . . . ?
C1 C111 C112 C113 179.0(4) . . . . ?
C111 C112 C113 C114 -0.5(7) . . . . ?
C112 C113 C114 C115 1.1(8) . . . . ?
C113 C114 C115 C116 -0.6(9) . . . . ?
C112 C111 C116 C115 1.2(7) . . . . ?
C1 C111 C116 C115 -178.5(4) . . . . ?
C114 C115 C116 C111 -0.6(8) . . . . ?
O2 C2 C201 C206 25.3(7) . . . . ?
C211 C2 C201 C206 -96.7(5) . . . . ?
O2 C2 C201 C202 -154.0(4) . . . . ?
C211 C2 C201 C202 84.1(5) . . . . ?
C206 C201 C202 C203 2.2(7) . . . . ?
C2 C201 C202 C203 -178.6(5) . . . . ?
C201 C202 C203 C204 -1.1(8) . . . . ?
C202 C203 C204 C205 0.0(9) . . . . ?
C203 C204 C205 C206 -0.1(9) . . . . ?
C202 C201 C206 C205 -2.2(8) . . . . ?
C2 C201 C206 C205 178.5(5) . . . . ?
C204 C205 C206 C201 1.3(9) . . . . ?
O2 C2 C211 C216 -74.6(5) . . . . ?
C201 C2 C211 C216 48.5(6) . . . . ?
O2 C2 C211 C212 100.4(5) . . . . ?
C201 C2 C211 C212 -136.5(5) . . . . ?
C216 C211 C212 C213 -0.1(8) . . . . ?
C2 C211 C212 C213 -175.4(5) . . . . ?
C211 C212 C213 C214 1.3(9) . . . . ?
C212 C213 C214 C215 -2.0(10) . . . . ?
C213 C214 C215 C216 1.5(10) . . . . ?
C212 C211 C216 C215 -0.4(8) . . . . ?
C2 C211 C216 C215 174.8(5) . . . . ?
C214 C215 C216 C211 -0.3(9) . . . . ?

_refine_diff_density_max         2.210
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.110

