# Electronic Supplementary Material (ESI) for Nanoscale Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_220347lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2177714'
loop_
_audit_author_name
_audit_author_address
'Yan-Ru Wu'
;National Tsing Hua University, Department of Chemistry
Taiwan
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_audit_creation_date             2022-05-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H55 Cl O10 Sn3'
_chemical_formula_sum            'C32 H55 Cl O10 Sn3'
_chemical_formula_weight         991.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4749(4)
_cell_length_b                   12.5391(3)
_cell_length_c                   15.0700(4)
_cell_angle_alpha                90.977(2)
_cell_angle_beta                 104.825(3)
_cell_angle_gamma                117.675(3)
_cell_volume                     1992.54(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14915
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      72.4270
_cell_measurement_theta_min      3.9950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.33a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26569
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.960
_diffrn_reflns_theta_min         3.072
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00  73.00   0.50    0.13    --   76.50  15.00  60.00   50
  2  ω     67.00 100.00   0.50    0.13    --   56.45  15.00 -30.00   66
  3  ω     59.00 115.00   0.50    0.13    --   76.50  15.00 -90.00  112
  4  ω     52.00 122.00   0.50    0.13    --   76.50  15.00-150.00  140
  5  ω     43.00  86.00   0.50    0.13    --   80.36-103.00-176.87   86
  6  ω     44.00  78.00   0.50    0.13    --   56.45-125.00-150.00   68
  7  ω     38.00  64.00   0.50    0.13    --   69.44-125.00 -30.00   52
  8  ω     67.00  94.00   0.50    0.13    --   69.44-125.00 -30.00   54
  9  ω     76.00 101.00   0.50    0.13    --   80.36-125.00-107.25   50
 10  ω     24.00  70.00   0.50    0.13    --   56.45-125.00   0.00   92
 11  ω     50.00 100.00   0.50    0.13    --   80.36-123.00  35.99  100
 12  ω     47.00  98.00   0.50    0.13    --   80.36-118.00 -12.48  102
 13  ω     46.00  93.00   0.50    0.13    --   76.50-118.00  83.00   94
 14  ω     54.00  91.00   0.50    0.13    --   69.44-118.00  83.00   74
 15  ω     50.00  97.00   0.50    0.13    --   80.36-116.00 153.17   94
 16  ω     27.00  91.00   0.50    0.13    --   69.44-125.00 150.00  128
 17  ω     25.00  51.00   0.50    0.13    --   56.45-125.00 120.00   52
 18  ω     21.00  51.00   0.50    0.13    --   56.45-118.00  83.00   60
 19  ω     44.00  97.00   0.50    0.13    --   80.36-114.00 107.42  106
 20  ω     32.00  71.00   0.50    0.13    --   76.50-111.00  60.00   78
 21  ω     48.00  91.00   0.50    0.13    --   76.50-111.00   0.00   86
 22  ω     36.00  62.00   0.50    0.13    --   76.50-111.00 -60.00   52
 23  ω     69.00  94.00   0.50    0.13    --   80.36-108.00-145.00   50
 24  ω     49.00  93.00   0.50    0.13    --   76.50-111.00-150.00   88
 25  ω   -106.00 -33.00   0.50    0.13    --  -59.20 -15.00  90.00  146
 26  ω   -110.00 -46.00   0.50    0.13    --  -75.35 -15.00  30.00  128
 27  ω   -108.00 -41.00   0.50    0.13    --  -72.19 -15.00 -30.00  134
 28  ω   -102.00 -51.00   0.50    0.13    --  -75.35 -15.00 -30.00  102
 29  ω   -110.00 -46.00   0.50    0.13    --  -75.35 -15.00 -90.00  128
 30  ω   -100.00 -67.00   0.50    0.13    --  -75.35 -15.00-150.00   66
 31  ω   -117.00 -45.00   0.50    0.13    --  -72.19 -15.00-150.00  144
 32  ω    -90.00 -31.00   0.50    0.13    --  -75.35 111.00-150.00  118
 33  ω    -55.00 -25.00   0.50    0.13    --  -59.20 125.00 -60.00   60
 34  ω    -57.00 -29.00   0.50    0.13    --  -59.20 125.00  60.00   56
 35  ω    -59.00 -20.00   0.50    0.13    --  -59.20 118.00 169.00   78
 36  ω    -87.00 -62.00   0.50    0.13    --  -75.35 118.00 169.00   50
 37  ω    -91.00 -49.00   0.50    0.13    --  -72.19 118.00 169.00   84
 38  ω    -63.00 -35.00   0.50    0.13    --  -80.00 114.00  99.93   56
 39  ω    -96.00 -57.00   0.50    0.13    --  -80.00 111.00-113.99   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1177577000
_diffrn_orient_matrix_UB_12      0.0016187000
_diffrn_orient_matrix_UB_13      -0.0629358000
_diffrn_orient_matrix_UB_21      -0.0180330000
_diffrn_orient_matrix_UB_22      0.0510377000
_diffrn_orient_matrix_UB_23      0.0854759000
_diffrn_orient_matrix_UB_31      0.0845402000
_diffrn_orient_matrix_UB_32      0.1309077000
_diffrn_orient_matrix_UB_33      -0.0142990000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6226
_reflns_number_total             7521
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7521
_refine_ls_number_restraints     317
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.288
_refine_ls_shift/su_max          4.792
_refine_ls_shift/su_mean         0.177
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C2, C3, C4, C5, C2', C3', C4', C5'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C8, C9, C10, C7', C8', C9', C10'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C13, C14, C15, C12', C13', C14', C15'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C2' \\sim C3' \\sim C4' \\sim C5': within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C7' \\sim C8' \\sim C9' \\sim C10': within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C12' \\sim C13' \\sim C14' \\sim C15':
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Same fragment restrains
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C2', C3', C4', C5'}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C7, C8, C9, C10}
{C7, C8, C9, C10} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C7', C8', C9', C10'}
{C12, C13, C14, C15} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C12', C13', C14', C15'}
5. Others
 Sof(C7')=Sof(H7')=Sof(C8')=Sof(H8'A)=Sof(H8'B)=Sof(H8'C)=Sof(C9')=Sof(H9')=
 Sof(C10')=Sof(H10C)=Sof(H10D)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=FVAR(1)
 Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14')=
 Sof(H14')=Sof(C15')=Sof(H15C)=Sof(H15D)=1-FVAR(2)
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(2)
 Sof(C2')=Sof(H2')=Sof(C3')=Sof(H3'A)=Sof(H3'B)=Sof(H3'C)=Sof(C4')=Sof(H4')=
 Sof(C5')=Sof(H5'A)=Sof(H5'B)=1-FVAR(3)
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C2'(H2'), C7(H7), C7'(H7'), C12(H12), C12'(H12'), C17(H17)
6.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C4'(H4'), C9(H9), C9'(H9'), C14(H14), C14'(H14'), C19(H19)
6.d X=CH2 refined with riding coordinates:
 C5(H5A,H5B), C5'(H5'A,H5'B), C10(H10A,H10B), C10'(H10C,H10D), C15(H15A,H15B),
 C15'(H15C,H15D), C20(H20A,H20B)
6.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C3'(H3'A,H3'B,H3'C), C8(H8A,H8B,H8C), C8'(H8'A,H8'B,H8'C),
 C13(H13A,H13B,H13C), C13'(H13D,H13E,H13F), C18(H18A,H18B,H18C), C24(H24A,H24B,
 H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.7053(8) 0.3914(9) 0.4972(6) 0.077(2) Uani 1 1 d . . . . .
C2 C 0.7953(16) 0.3564(19) 0.5588(15) 0.139(5) Uani 0.719(14) 1 d D U P A 1
H2 H 0.736602 0.274431 0.570773 0.166 Uiso 0.719(14) 1 calc R U P A 1
C3 C 0.871(3) 0.426(3) 0.6560(17) 0.164(8) Uani 0.719(14) 1 d D U P A 1
H3A H 0.954731 0.490189 0.655694 0.246 Uiso 0.719(14) 1 calc R U P A 1
H3B H 0.880194 0.370652 0.698073 0.246 Uiso 0.719(14) 1 calc R U P A 1
H3C H 0.826251 0.464076 0.677110 0.246 Uiso 0.719(14) 1 calc R U P A 1
C4 C 0.8737(19) 0.331(2) 0.5196(16) 0.156(5) Uani 0.719(14) 1 d D U P A 1
H4 H 0.932781 0.395260 0.496516 0.187 Uiso 0.719(14) 1 calc R U P A 1
C5 C 0.871(2) 0.217(2) 0.5120(19) 0.179(7) Uani 0.719(14) 1 d D U P A 1
H5A H 0.813100 0.150152 0.534285 0.215 Uiso 0.719(14) 1 calc R U P A 1
H5B H 0.926974 0.206501 0.484612 0.215 Uiso 0.719(14) 1 calc R U P A 1
C2' C 0.844(5) 0.380(4) 0.501(3) 0.156(7) Uani 0.281(14) 1 d D U P A 2
H2' H 0.879147 0.395827 0.446852 0.187 Uiso 0.281(14) 1 calc R U P A 2
C3' C 0.791(4) 0.251(4) 0.530(3) 0.142(7) Uani 0.281(14) 1 d D U P A 2
H3'A H 0.708640 0.196077 0.484153 0.213 Uiso 0.281(14) 1 calc R U P A 2
H3'B H 0.779107 0.256539 0.591143 0.213 Uiso 0.281(14) 1 calc R U P A 2
H3'C H 0.850008 0.220408 0.531487 0.213 Uiso 0.281(14) 1 calc R U P A 2
C4' C 0.912(4) 0.459(4) 0.586(4) 0.155(6) Uani 0.281(14) 1 d D U P A 2
H4' H 0.997358 0.521413 0.596590 0.186 Uiso 0.281(14) 1 calc R U P A 2
C5' C 0.852(6) 0.446(7) 0.657(4) 0.142(7) Uani 0.281(14) 1 d D U P A 2
H5'A H 0.766695 0.384066 0.646082 0.171 Uiso 0.281(14) 1 calc R U P A 2
H5'B H 0.897075 0.499301 0.714681 0.171 Uiso 0.281(14) 1 calc R U P A 2
C6 C 0.5949(9) 0.3142(9) 0.1749(7) 0.083(2) Uani 1 1 d . . . . .
C7 C 0.666(4) 0.269(4) 0.140(3) 0.197(7) Uani 0.491(13) 1 d D U P B 1
H7 H 0.630152 0.181109 0.145910 0.236 Uiso 0.491(13) 1 calc R U P B 1
C8 C 0.807(3) 0.337(4) 0.203(3) 0.206(8) Uani 0.491(13) 1 d D U P B 1
H8A H 0.824760 0.413459 0.237279 0.309 Uiso 0.491(13) 1 calc R U P B 1
H8B H 0.863463 0.355416 0.163812 0.309 Uiso 0.491(13) 1 calc R U P B 1
H8C H 0.821424 0.285115 0.246826 0.309 Uiso 0.491(13) 1 calc R U P B 1
C9 C 0.693(3) 0.283(3) 0.054(3) 0.202(8) Uani 0.491(13) 1 d D U P B 1
H9 H 0.713180 0.358453 0.031911 0.242 Uiso 0.491(13) 1 calc R U P B 1
C10 C 0.692(4) 0.190(3) 0.002(3) 0.238(12) Uani 0.491(13) 1 d D U P B 1
H10A H 0.672287 0.114027 0.022932 0.286 Uiso 0.491(13) 1 calc R U P B 1
H10B H 0.711036 0.202204 -0.055845 0.286 Uiso 0.491(13) 1 calc R U P B 1
C7' C 0.643(4) 0.235(4) 0.136(4) 0.199(7) Uani 0.509(13) 1 d D U P B 2
H7' H 0.694320 0.281479 0.094787 0.239 Uiso 0.509(13) 1 calc R U P B 2
C8' C 0.565(3) 0.098(3) 0.091(3) 0.220(10) Uani 0.509(13) 1 d D U P B 2
H8'A H 0.581725 0.048359 0.136669 0.331 Uiso 0.509(13) 1 calc R U P B 2
H8'B H 0.588756 0.085920 0.036518 0.331 Uiso 0.509(13) 1 calc R U P B 2
H8'C H 0.474060 0.073048 0.072799 0.331 Uiso 0.509(13) 1 calc R U P B 2
C9' C 0.727(3) 0.224(4) 0.216(3) 0.210(8) Uani 0.509(13) 1 d D U P B 2
H9' H 0.699185 0.194715 0.268493 0.252 Uiso 0.509(13) 1 calc R U P B 2
C10' C 0.850(3) 0.259(4) 0.214(3) 0.235(10) Uani 0.509(13) 1 d D U P B 2
H10C H 0.875659 0.288165 0.161272 0.282 Uiso 0.509(13) 1 calc R U P B 2
H10D H 0.908876 0.253268 0.265913 0.282 Uiso 0.509(13) 1 calc R U P B 2
C11 C 0.3172(7) 0.4051(7) 0.1737(5) 0.0685(18) Uani 1 1 d . . . . .
C12 C 0.180(3) 0.412(6) 0.137(3) 0.151(6) Uani 0.662(14) 1 d D U P C 1
H12 H 0.169936 0.446331 0.192431 0.181 Uiso 0.662(14) 1 calc R U P C 1
C13 C 0.0868(19) 0.2713(19) 0.1179(19) 0.157(8) Uani 0.662(14) 1 d D U P C 1
H13A H 0.087913 0.234920 0.060303 0.236 Uiso 0.662(14) 1 calc R U P C 1
H13B H 0.000780 0.256540 0.111976 0.236 Uiso 0.662(14) 1 calc R U P C 1
H13C H 0.113580 0.234415 0.169879 0.236 Uiso 0.662(14) 1 calc R U P C 1
C14 C 0.1916(18) 0.485(2) 0.0840(18) 0.156(6) Uani 0.662(14) 1 d D U P C 1
H14 H 0.233998 0.494636 0.038123 0.187 Uiso 0.662(14) 1 calc R U P C 1
C15 C 0.135(2) 0.551(2) 0.099(2) 0.205(9) Uani 0.662(14) 1 d D U P C 1
H15A H 0.094194 0.536236 0.146501 0.246 Uiso 0.662(14) 1 calc R U P C 1
H15B H 0.136331 0.612485 0.062509 0.246 Uiso 0.662(14) 1 calc R U P C 1
C12' C 0.197(5) 0.347(12) 0.107(6) 0.150(6) Uani 0.338(14) 1 d D U P C 2
H12' H 0.181900 0.267731 0.077355 0.180 Uiso 0.338(14) 1 calc R U P C 2
C13' C 0.080(4) 0.321(5) 0.162(3) 0.165(10) Uani 0.338(14) 1 d D U P C 2
H13D H 0.052716 0.381926 0.150655 0.247 Uiso 0.338(14) 1 calc R U P C 2
H13E H 0.115268 0.325556 0.228640 0.247 Uiso 0.338(14) 1 calc R U P C 2
H13F H 0.007774 0.239094 0.136047 0.247 Uiso 0.338(14) 1 calc R U P C 2
C14' C 0.170(3) 0.415(4) 0.035(3) 0.146(7) Uani 0.338(14) 1 d D U P C 2
H14' H 0.209922 0.500996 0.039783 0.175 Uiso 0.338(14) 1 calc R U P C 2
C15' C 0.079(3) 0.335(4) -0.040(3) 0.145(10) Uani 0.338(14) 1 d D U P C 2
H15C H 0.043932 0.249996 -0.039710 0.174 Uiso 0.338(14) 1 calc R U P C 2
H15D H 0.050162 0.364513 -0.094047 0.174 Uiso 0.338(14) 1 calc R U P C 2
C16 C 0.5247(7) 0.7193(7) 0.3166(5) 0.0618(16) Uani 1 1 d . . . . .
C17 C 0.4744(9) 0.8071(9) 0.2971(7) 0.083(2) Uani 1 1 d . . . . .
H17 H 0.381600 0.761303 0.290132 0.100 Uiso 1 1 calc R U . . .
C18 C 0.4889(19) 0.8593(17) 0.2108(12) 0.193(9) Uani 1 1 d . . . . .
H18A H 0.572251 0.932106 0.224221 0.290 Uiso 1 1 calc R U . . .
H18B H 0.422430 0.881576 0.186797 0.290 Uiso 1 1 calc R U . . .
H18C H 0.481427 0.798799 0.164179 0.290 Uiso 1 1 calc R U . . .
C19 C 0.5338(14) 0.9026(12) 0.3783(13) 0.155(7) Uani 1 1 d . . . . .
H19 H 0.548092 0.869580 0.433632 0.186 Uiso 1 1 calc R U . . .
C20 C 0.565(2) 0.9931(18) 0.3939(19) 0.241(12) Uani 1 1 d . . . . .
H20A H 0.556654 1.038947 0.345535 0.290 Uiso 1 1 calc R U . . .
H20B H 0.601195 1.031852 0.456910 0.290 Uiso 1 1 calc R U . . .
C21 C 0.7765(7) 0.7577(7) 0.4872(5) 0.0692(19) Uani 1 1 d . . . . .
H21A H 0.819062 0.767049 0.438467 0.083 Uiso 1 1 calc R U . . .
H21B H 0.750419 0.821248 0.486178 0.083 Uiso 1 1 calc R U . . .
C22 C 0.8705(7) 0.7798(8) 0.5800(6) 0.085(2) Uani 1 1 d . . . . .
H22A H 0.904270 0.722350 0.579397 0.102 Uiso 1 1 calc R U . . .
H22B H 0.827148 0.763755 0.628683 0.102 Uiso 1 1 calc R U . . .
C23 C 0.9809(10) 0.9110(9) 0.6037(7) 0.112(4) Uani 1 1 d . . . . .
H23A H 1.025286 0.926266 0.555601 0.134 Uiso 1 1 calc R U . . .
H23B H 0.946780 0.968328 0.602591 0.134 Uiso 1 1 calc R U . . .
C24 C 1.0745(13) 0.9354(14) 0.6975(9) 0.169(7) Uani 1 1 d . . . . .
H24A H 1.028768 0.894910 0.741596 0.254 Uiso 1 1 calc R U . . .
H24B H 1.123938 1.023490 0.719565 0.254 Uiso 1 1 calc R U . . .
H24C H 1.131584 0.903771 0.692496 0.254 Uiso 1 1 calc R U . . .
C25 C 0.3452(9) 0.1297(7) 0.3340(6) 0.080(2) Uani 1 1 d . . . . .
H25A H 0.399785 0.093478 0.359966 0.096 Uiso 1 1 calc R U . . .
H25B H 0.296926 0.125936 0.377857 0.096 Uiso 1 1 calc R U . . .
C26 C 0.2523(11) 0.0515(8) 0.2433(7) 0.112(4) Uani 1 1 d . . . . .
H26A H 0.299299 0.055056 0.198527 0.134 Uiso 1 1 calc R U . . .
H26B H 0.195067 0.085132 0.217587 0.134 Uiso 1 1 calc R U . . .
C27 C 0.1713(13) -0.0835(9) 0.2529(8) 0.134(5) Uani 1 1 d . . . . .
H27A H 0.228587 -0.111381 0.290156 0.160 Uiso 1 1 calc R U . . .
H27B H 0.112801 -0.087810 0.288116 0.160 Uiso 1 1 calc R U . . .
C28 C 0.0990(14) -0.1655(11) 0.1680(10) 0.150(6) Uani 1 1 d . . . . .
H28A H 0.035444 -0.144374 0.133205 0.225 Uiso 1 1 calc R U . . .
H28B H 0.056278 -0.248963 0.181087 0.225 Uiso 1 1 calc R U . . .
H28C H 0.155135 -0.159840 0.131100 0.225 Uiso 1 1 calc R U . . .
C29 C 0.6183(9) 0.6534(7) 0.0866(5) 0.079(2) Uani 1 1 d . . . . .
H29A H 0.628024 0.603799 0.040581 0.095 Uiso 1 1 calc R U . . .
H29B H 0.534837 0.649156 0.060692 0.095 Uiso 1 1 calc R U . . .
C30 C 0.7217(8) 0.7850(7) 0.0998(6) 0.078(2) Uani 1 1 d . . . . .
H30A H 0.717105 0.833204 0.150074 0.094 Uiso 1 1 calc R U . . .
H30B H 0.805298 0.788260 0.119936 0.094 Uiso 1 1 calc R U . . .
C31 C 0.7121(12) 0.8421(9) 0.0139(6) 0.112(4) Uani 1 1 d . . . . .
H31A H 0.629963 0.841973 -0.005336 0.135 Uiso 1 1 calc R U . . .
H31B H 0.714761 0.793401 -0.037085 0.135 Uiso 1 1 calc R U . . .
C32 C 0.8198(14) 0.9724(9) 0.0302(8) 0.143(6) Uani 1 1 d . . . . .
H32A H 0.812159 1.022700 0.076122 0.215 Uiso 1 1 calc R U . . .
H32B H 0.815540 1.005240 -0.028389 0.215 Uiso 1 1 calc R U . . .
H32C H 0.901184 0.973299 0.053384 0.215 Uiso 1 1 calc R U . . .
Cl1 Cl 0.84519(18) 0.6648(2) 0.28444(15) 0.0851(6) Uani 1 1 d . . . . .
O1 O 0.7200(4) 0.4977(5) 0.5183(3) 0.0636(11) Uani 1 1 d . . . . .
O2 O 0.6212(5) 0.3136(5) 0.4272(4) 0.0750(14) Uani 1 1 d . . . . .
O3 O 0.5335(6) 0.2640(5) 0.2285(4) 0.0841(16) Uani 1 1 d . . . . .
O4 O 0.6120(6) 0.4171(6) 0.1500(4) 0.0890(17) Uani 1 1 d . . . . .
O5 O 0.3198(5) 0.3269(5) 0.2262(3) 0.0703(13) Uani 1 1 d . . . . .
O6 O 0.4110(5) 0.4899(5) 0.1595(4) 0.0788(15) Uani 1 1 d . . . . .
O7 O 0.6028(5) 0.7218(5) 0.2767(3) 0.0657(12) Uani 1 1 d . . . . .
O8 O 0.4907(4) 0.6525(5) 0.3774(3) 0.0613(11) Uani 1 1 d . . . . .
O9 O 0.4531(4) 0.4158(4) 0.4323(3) 0.0554(10) Uani 1 1 d . . . . .
O10 O 0.5889(4) 0.4936(4) 0.3243(3) 0.0566(10) Uani 1 1 d . . . . .
Sn1 Sn 0.61050(4) 0.58295(4) 0.45324(3) 0.05277(15) Uani 1 1 d . . . . .
Sn2 Sn 0.62029(4) 0.57512(4) 0.21236(3) 0.06071(17) Uani 1 1 d . . . . .
Sn3 Sn 0.46494(4) 0.31671(4) 0.32962(3) 0.06006(16) Uani 1 1 d . . . . .


_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 1.501(15) . ?
C1 C2' 1.79(5) . ?
C1 O1 1.281(10) . ?
C1 O2 1.270(10) . ?
C2 H2 1.0000 . ?
C2 C3 1.51(3) . ?
C2 C4 1.41(3) . ?
C3 H3A 0.9801 . ?
C3 H3B 0.9801 . ?
C3 H3C 0.9801 . ?
C4 H4 0.9500 . ?
C4 C5 1.42(2) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C2' H2' 1.0000 . ?
C2' C3' 1.55(4) . ?
C2' C4' 1.41(3) . ?
C3' H3'A 1.0330 . ?
C3' H3'B 1.0464 . ?
C3' H3'C 1.0386 . ?
C4' H4' 0.9500 . ?
C4' C5' 1.42(3) . ?
C5' H5'A 0.9500 . ?
C5' H5'B 0.9500 . ?
C6 C7 1.43(3) . ?
C6 C7' 1.55(4) . ?
C6 O3 1.235(10) . ?
C6 O4 1.285(10) . ?
C7 H7 1.0000 . ?
C7 C8 1.57(3) . ?
C7 C9 1.41(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.40(3) . ?
C10 H10A 0.9500 . ?
C10 H10B 0.9500 . ?
C7' H7' 1.0000 . ?
C7' C8' 1.56(3) . ?
C7' C9' 1.44(3) . ?
C8' H8'A 0.9914 . ?
C8' H8'B 0.9905 . ?
C8' H8'C 0.9921 . ?
C9' H9' 0.9500 . ?
C9' C10' 1.41(3) . ?
C10' H10C 0.9500 . ?
C10' H10D 0.9500 . ?
C11 C12 1.70(6) . ?
C11 C12' 1.40(4) . ?
C11 O5 1.277(9) . ?
C11 O6 1.236(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.57(5) . ?
C12 C14 1.20(3) . ?
C13 H13A 0.9804 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9802 . ?
C14 H14 0.9500 . ?
C14 C15 1.37(3) . ?
C15 H15A 0.9500 . ?
C15 H15B 0.9500 . ?
C12' H12' 1.0000 . ?
C12' C13' 1.76(11) . ?
C12' C14' 1.46(8) . ?
C13' H13D 1.0494 . ?
C13' H13E 0.9807 . ?
C13' H13F 0.9809 . ?
C14' H14' 0.9500 . ?
C14' C15' 1.35(3) . ?
C15' H15C 0.9500 . ?
C15' H15D 0.9500 . ?
C16 C17 1.499(11) . ?
C16 O7 1.258(8) . ?
C16 O8 1.271(8) . ?
C17 H17 1.0000 . ?
C17 C18 1.481(15) . ?
C17 C19 1.464(16) . ?
C18 H18A 0.9801 . ?
C18 H18B 0.9801 . ?
C18 H18C 0.9801 . ?
C19 H19 0.9500 . ?
C19 C20 1.02(2) . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.500(10) . ?
C21 Sn1 2.135(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.534(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.504(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.504(13) . ?
C25 Sn3 2.129(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.550(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.418(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.519(11) . ?
C29 Sn2 2.149(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.496(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.521(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl1 Sn2 2.405(2) . ?
O1 Sn1 2.163(5) . ?
O2 Sn3 2.138(5) . ?
O3 Sn3 2.155(5) . ?
O4 Sn2 2.125(6) . ?
O5 Sn3 2.121(5) . ?
O6 Sn2 2.215(5) . ?
O7 Sn2 2.189(5) . ?
O8 Sn1 2.162(5) . ?
O9 Sn1 2.078(4) 2_666 ?
O9 Sn1 2.046(5) . ?
O9 Sn3 2.045(4) . ?
O10 Sn1 2.117(4) . ?
O10 Sn2 2.016(4) . ?
O10 Sn3 2.050(4) . ?
Sn1 Sn1 3.2674(8) 2_666 ?
Sn1 Sn3 3.2154(6) . ?

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 C1 C2 117.7(10) . . ?
O1 C1 C2' 117.5(16) . . ?
O2 C1 C2 117.3(11) . . ?
O2 C1 C2' 103.7(15) . . ?
O2 C1 O1 125.0(7) . . ?
C1 C2 H2 102.5 . . ?
C3 C2 C1 119.5(17) . . ?
C3 C2 H2 102.7 . . ?
C4 C2 C1 118.0(19) . . ?
C4 C2 H2 102.1 . . ?
C4 C2 C3 108.9(15) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 117.6 . . ?
C5 C4 C2 125(2) . . ?
C5 C4 H4 117.5 . . ?
C4 C5 H5A 119.3 . . ?
C4 C5 H5B 120.7 . . ?
H5A C5 H5B 120.0 . . ?
C1 C2' H2' 120.1 . . ?
C3' C2' C1 94(3) . . ?
C3' C2' H2' 120.9 . . ?
C4' C2' C1 92(3) . . ?
C4' C2' H2' 120.4 . . ?
C4' C2' C3' 104(2) . . ?
C2' C3' H3'A 113.9 . . ?
C2' C3' H3'B 116.6 . . ?
C2' C3' H3'C 115.1 . . ?
H3'A C3' H3'B 103.7 . . ?
H3'A C3' H3'C 103.3 . . ?
H3'B C3' H3'C 102.6 . . ?
C2' C4' H4' 120.0 . . ?
C5' C4' C2' 119(3) . . ?
C5' C4' H4' 120.7 . . ?
C4' C5' H5'A 119.9 . . ?
C4' C5' H5'B 120.1 . . ?
H5'A C5' H5'B 120.0 . . ?
O3 C6 C7 123.4(19) . . ?
O3 C6 C7' 112.1(17) . . ?
O3 C6 O4 124.4(8) . . ?
O4 C6 C7 112.0(19) . . ?
O4 C6 C7' 123.4(17) . . ?
C6 C7 H7 107.5 . . ?
C6 C7 C8 109(3) . . ?
C8 C7 H7 107.4 . . ?
C9 C7 C6 127(3) . . ?
C9 C7 H7 107.6 . . ?
C9 C7 C8 96(2) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.1 . . ?
C7 C8 H8C 109.7 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9 119.1 . . ?
C10 C9 C7 122(3) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10A 119.6 . . ?
C9 C10 H10B 120.4 . . ?
H10A C10 H10B 120.0 . . ?
C6 C7' H7' 108.3 . . ?
C8' C7' C6 127(3) . . ?
C8' C7' H7' 108.6 . . ?
C9' C7' C6 105(3) . . ?
C9' C7' H7' 108.3 . . ?
C9' C7' C8' 98(2) . . ?
C7' C8' H8'A 110.6 . . ?
C7' C8' H8'B 109.9 . . ?
C7' C8' H8'C 111.2 . . ?
H8'A C8' H8'B 108.3 . . ?
H8'A C8' H8'C 108.2 . . ?
H8'B C8' H8'C 108.5 . . ?
C7' C9' H9' 121.8 . . ?
C10' C9' C7' 117(3) . . ?
C10' C9' H9' 121.1 . . ?
C9' C10' H10C 119.4 . . ?
C9' C10' H10D 120.6 . . ?
H10C C10' H10D 120.0 . . ?
O5 C11 C12 118.2(10) . . ?
O5 C11 C12' 106(4) . . ?
O6 C11 C12 115.3(12) . . ?
O6 C11 C12' 122.7(17) . . ?
O6 C11 O5 125.3(7) . . ?
C11 C12 H12 103.9 . . ?
C13 C12 C11 97(4) . . ?
C13 C12 H12 105.1 . . ?
C14 C12 C11 110(3) . . ?
C14 C12 H12 109.2 . . ?
C14 C12 C13 129(3) . . ?
C12 C13 H13A 118.3 . . ?
C12 C13 H13B 98.9 . . ?
C12 C13 H13C 110.7 . . ?
H13A C13 H13B 109.8 . . ?
H13A C13 H13C 109.3 . . ?
H13B C13 H13C 109.3 . . ?
C12 C14 H14 130.5 . . ?
C12 C14 C15 110(5) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15A 121.3 . . ?
C14 C15 H15B 118.7 . . ?
H15A C15 H15B 120.0 . . ?
C11 C12' H12' 70.3 . . ?
C13' C12' C11 109(7) . . ?
C13' C12' H12' 75.3 . . ?
C14' C12' C11 118(6) . . ?
C14' C12' H12' 68.1 . . ?
C14' C12' C13' 102(8) . . ?
C12' C13' H13D 136.7 . . ?
C12' C13' H13E 94.8 . . ?
C12' C13' H13F 95.5 . . ?
H13D C13' H13E 114.1 . . ?
H13D C13' H13F 103.6 . . ?
H13E C13' H13F 109.4 . . ?
C12' C14' H14' 125.1 . . ?
C15' C14' C12' 109(6) . . ?
C15' C14' H14' 113.7 . . ?
C14' C15' H15C 118.5 . . ?
C14' C15' H15D 121.5 . . ?
H15C C15' H15D 120.0 . . ?
O7 C16 C17 118.5(7) . . ?
O7 C16 O8 124.6(7) . . ?
O8 C16 C17 116.8(7) . . ?
C16 C17 H17 107.2 . . ?
C18 C17 C16 114.5(8) . . ?
C18 C17 H17 107.2 . . ?
C19 C17 C16 108.6(8) . . ?
C19 C17 H17 107.5 . . ?
C19 C17 C18 111.6(13) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 H18C 109.4 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19 110.3 . . ?
C20 C19 C17 140(3) . . ?
C20 C19 H19 109.9 . . ?
C19 C20 H20A 119.4 . . ?
C19 C20 H20B 120.6 . . ?
H20A C20 H20B 120.0 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.5 . . ?
C22 C21 Sn1 114.8(5) . . ?
Sn1 C21 H21A 108.6 . . ?
Sn1 C21 H21B 108.6 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C21 C22 C23 111.9(7) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.2 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 112.5(9) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.6 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
C26 C25 Sn3 116.7(6) . . ?
Sn3 C25 H25A 108.1 . . ?
Sn3 C25 H25B 108.1 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C25 C26 C27 113.1(9) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 109.1 . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 C26 115.4(10) . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C30 C29 Sn2 113.8(5) . . ?
Sn2 C29 H29A 108.8 . . ?
Sn2 C29 H29B 108.8 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 C29 113.3(7) . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.3 . . ?
C30 C31 C32 111.2(8) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 O1 Sn1 130.3(5) . . ?
C1 O2 Sn3 130.1(5) . . ?
C6 O3 Sn3 136.8(6) . . ?
C6 O4 Sn2 134.6(5) . . ?
C11 O5 Sn3 134.3(5) . . ?
C11 O6 Sn2 138.3(5) . . ?
C16 O7 Sn2 131.5(5) . . ?
C16 O8 Sn1 119.6(4) . . ?
Sn1 O9 Sn1 104.83(19) . 2_666 ?
Sn3 O9 Sn1 148.1(3) . 2_666 ?
Sn3 O9 Sn1 103.63(19) . . ?
Sn2 O10 Sn1 124.9(2) . . ?
Sn2 O10 Sn3 129.2(2) . . ?
Sn3 O10 Sn1 100.98(18) . . ?
C21 Sn1 O1 91.2(3) . . ?
C21 Sn1 O8 93.1(3) . . ?
C21 Sn1 Sn1 137.7(2) . 2_666 ?
C21 Sn1 Sn3 145.4(2) . . ?
O1 Sn1 Sn1 89.60(13) . 2_666 ?
O1 Sn1 Sn3 76.63(13) . . ?
O8 Sn1 O1 174.28(18) . . ?
O8 Sn1 Sn1 89.69(13) . 2_666 ?
O8 Sn1 Sn3 97.70(13) . . ?
O9 Sn1 C21 100.5(2) 2_666 . ?
O9 Sn1 C21 175.2(2) . . ?
O9 Sn1 O1 86.94(18) . . ?
O9 Sn1 O1 92.39(17) 2_666 . ?
O9 Sn1 O8 89.01(18) . . ?
O9 Sn1 O8 90.49(17) 2_666 . ?
O9 Sn1 O9 75.17(19) . 2_666 ?
O9 Sn1 O10 150.01(18) 2_666 . ?
O9 Sn1 O10 74.85(17) . . ?
O9 Sn1 Sn1 37.93(12) . 2_666 ?
O9 Sn1 Sn1 37.25(13) 2_666 2_666 ?
O9 Sn1 Sn3 38.18(12) . . ?
O9 Sn1 Sn3 112.16(13) 2_666 . ?
O10 Sn1 C21 109.5(2) . . ?
O10 Sn1 O1 87.10(18) . . ?
O10 Sn1 O8 87.94(17) . . ?
O10 Sn1 Sn1 112.77(12) . 2_666 ?
O10 Sn1 Sn3 38.75(12) . . ?
Sn3 Sn1 Sn1 75.383(17) . 2_666 ?
C29 Sn2 Cl1 100.1(3) . . ?
C29 Sn2 O6 85.0(3) . . ?
C29 Sn2 O7 89.6(3) . . ?
O4 Sn2 C29 93.0(3) . . ?
O4 Sn2 Cl1 91.62(19) . . ?
O4 Sn2 O6 90.2(2) . . ?
O4 Sn2 O7 172.3(2) . . ?
O6 Sn2 Cl1 174.48(15) . . ?
O7 Sn2 Cl1 95.02(15) . . ?
O7 Sn2 O6 82.9(2) . . ?
O10 Sn2 C29 169.7(3) . . ?
O10 Sn2 Cl1 89.94(13) . . ?
O10 Sn2 O4 89.2(2) . . ?
O10 Sn2 O6 84.87(18) . . ?
O10 Sn2 O7 87.04(17) . . ?
C25 Sn3 O2 90.5(3) . . ?
C25 Sn3 O3 90.1(3) . . ?
C25 Sn3 Sn1 141.7(2) . . ?
O2 Sn3 O3 83.5(2) . . ?
O2 Sn3 Sn1 77.71(15) . . ?
O3 Sn3 Sn1 123.78(16) . . ?
O5 Sn3 C25 92.6(3) . . ?
O5 Sn3 O2 175.3(2) . . ?
O5 Sn3 O3 93.1(2) . . ?
O5 Sn3 Sn1 101.78(14) . . ?
O9 Sn3 C25 106.5(3) . . ?
O9 Sn3 O2 89.16(19) . . ?
O9 Sn3 O3 161.9(2) . . ?
O9 Sn3 O5 93.23(19) . . ?
O9 Sn3 O10 76.33(18) . . ?
O9 Sn3 Sn1 38.19(13) . . ?
O10 Sn3 C25 176.2(3) . . ?
O10 Sn3 O2 87.0(2) . . ?
O10 Sn3 O3 86.8(2) . . ?
O10 Sn3 O5 89.72(18) . . ?
O10 Sn3 Sn1 40.27(12) . . ?

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
C1 C2 C4 C5 -118(2) . . . . ?
C1 C2' C4' C5' 43(4) . . . . ?
C2 C1 O1 Sn1 -177.7(11) . . . . ?
C2 C1 O2 Sn3 173.5(11) . . . . ?
C3 C2 C4 C5 102(3) . . . . ?
C2' C1 O1 Sn1 137.0(15) . . . . ?
C2' C1 O2 Sn3 -146.3(15) . . . . ?
C3' C2' C4' C5' -51(6) . . . . ?
C6 C7 C9 C10 -141(4) . . . . ?
C6 C7' C9' C10' -126(3) . . . . ?
C7 C6 O3 Sn3 156(2) . . . . ?
C7 C6 O4 Sn2 -146(2) . . . . ?
C8 C7 C9 C10 99(4) . . . . ?
C7' C6 O3 Sn3 166(2) . . . . ?
C7' C6 O4 Sn2 -155(2) . . . . ?
C8' C7' C9' C10' 102(4) . . . . ?
C11 C12 C14 C15 -140(4) . . . . ?
C11 C12' C14' C15' 155(10) . . . . ?
C12 C11 O5 Sn3 -153(3) . . . . ?
C12 C11 O6 Sn2 160(3) . . . . ?
C13 C12 C14 C15 103(8) . . . . ?
C12' C11 O5 Sn3 168(7) . . . . ?
C12' C11 O6 Sn2 -157(9) . . . . ?
C13' C12' C14' C15' -85(8) . . . . ?
C16 C17 C19 C20 146(3) . . . . ?
C17 C16 O7 Sn2 -138.4(6) . . . . ?
C17 C16 O8 Sn1 -153.9(6) . . . . ?
C18 C17 C19 C20 19(4) . . . . ?
C21 C22 C23 C24 178.7(12) . . . . ?
C25 C26 C27 C28 -169.0(13) . . . . ?
C29 C30 C31 C32 -178.4(10) . . . . ?
O1 C1 C2 C3 19(3) . . . . ?
O1 C1 C2 C4 -117.6(17) . . . . ?
O1 C1 C2' C3' 148(2) . . . . ?
O1 C1 C2' C4' 44(3) . . . . ?
O1 C1 O2 Sn3 -7.6(13) . . . . ?
O2 C1 C2 C3 -162.3(19) . . . . ?
O2 C1 C2 C4 61(2) . . . . ?
O2 C1 C2' C3' -69(2) . . . . ?
O2 C1 C2' C4' -173(2) . . . . ?
O2 C1 O1 Sn1 3.4(12) . . . . ?
O3 C6 C7 C8 -95(3) . . . . ?
O3 C6 C7 C9 151(3) . . . . ?
O3 C6 C7' C8' 50(4) . . . . ?
O3 C6 C7' C9' -63(3) . . . . ?
O3 C6 O4 Sn2 28.4(15) . . . . ?
O4 C6 C7 C8 79(3) . . . . ?
O4 C6 C7 C9 -34(5) . . . . ?
O4 C6 C7' C8' -127(3) . . . . ?
O4 C6 C7' C9' 121(2) . . . . ?
O4 C6 O3 Sn3 -17.5(16) . . . . ?
O5 C11 C12 C13 -40(4) . . . . ?
O5 C11 C12 C14 -176(4) . . . . ?
O5 C11 C12' C13' 67(9) . . . . ?
O5 C11 C12' C14' -177(10) . . . . ?
O5 C11 O6 Sn2 -7.4(13) . . . . ?
O6 C11 C12 C13 151.4(18) . . . . ?
O6 C11 C12 C14 16(7) . . . . ?
O6 C11 C12' C13' -139(3) . . . . ?
O6 C11 C12' C14' -23(17) . . . . ?
O6 C11 O5 Sn3 14.5(12) . . . . ?
O7 C16 C17 C18 19.2(15) . . . . ?
O7 C16 C17 C19 -106.2(11) . . . . ?
O7 C16 O8 Sn1 21.4(9) . . . . ?
O8 C16 C17 C18 -165.1(11) . . . . ?
O8 C16 C17 C19 69.5(12) . . . . ?
O8 C16 O7 Sn2 46.3(10) . . . . ?
Sn1 C21 C22 C23 -174.5(7) . . . . ?
Sn2 C29 C30 C31 -174.7(8) . . . . ?
Sn3 C25 C26 C27 178.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.403
_oxdiff_exptl_absorpt_empirical_full_min 0.393
####################################################################### 
# 
# 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_210753lt_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2184478'
loop_
_audit_author_name
_audit_author_address
'Ting-An Lin'
;National Tsing Hua University, Department of Chemistry
Taiwan
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H90 Cl2 O20 Sn6'
_chemical_formula_weight         1818.27

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'
Cl Cl 0.1484 0.1585 '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                   10.7499(9)
_cell_length_b                   13.2738(11)
_cell_length_c                   14.0693(11)
_cell_angle_alpha                67.810(4)
_cell_angle_beta                 71.148(4)
_cell_angle_gamma                73.030(4)
_cell_volume                     1725.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.6743
_cell_measurement_theta_max      26.1968

_exptl_crystal_description       tabular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    2.278
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            28957
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.610
_diffrn_reflns_theta_max         26.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7053
_reflns_number_gt                5719
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0721P)²+1.1111P] 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         7053
_refine_ls_number_parameters     525
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          6.096
_refine_ls_shift/su_mean         0.163

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 0.84881(3) 0.47528(3) 0.03842(3) 0.03567(12) Uani 1 1 d . . . . .
Sn2 Sn 0.95965(3) 0.37107(3) 0.24896(3) 0.04034(13) Uani 1 1 d . . . . .
Sn3 Sn 0.59713(3) 0.46596(3) 0.28704(3) 0.04258(13) Uani 1 1 d . . . . .
Cl1 Cl 0.50871(15) 0.34796(15) 0.24306(14) 0.0620(4) Uani 1 1 d . . . . .
O1 O 1.0055(3) 0.4704(3) 0.0952(3) 0.0385(8) Uani 1 1 d . . . . .
O2 O 0.7806(3) 0.4171(3) 0.2044(3) 0.0367(8) Uani 1 1 d . . . . .
O3 O 0.9326(4) 0.3047(3) 0.0456(3) 0.0507(10) Uani 1 1 d . . . . .
O4 O 0.9971(4) 0.2292(3) 0.1988(4) 0.0557(10) Uani 1 1 d . . . . .
O5 O 0.8649(4) 0.2622(4) 0.3938(4) 0.0638(12) Uani 1 1 d . . . . .
O6 O 0.6482(4) 0.3391(4) 0.4259(3) 0.0550(10) Uani 1 1 d . . . . .
O7 O 0.8978(4) 0.4985(4) 0.3183(3) 0.0568(11) Uani 1 1 d . . . . .
O8 O 0.6867(4) 0.5814(3) 0.3108(4) 0.0569(11) Uani 1 1 d . . . . .
O9 O 0.7652(3) 0.6437(3) 0.0409(3) 0.0452(9) Uani 1 1 d . . . . .
O10 O 0.5677(4) 0.6052(3) 0.1466(3) 0.0493(9) Uani 1 1 d . . . . .
C1 C 0.7016(5) 0.4751(5) -0.0311(4) 0.0431(13) Uani 1 1 d . . . . .
H1 H 0.6202 0.5277 -0.0245 0.052 Uiso 1 1 calc R U . . .
C2 C 0.7153(8) 0.4089(7) -0.0812(7) 0.086(3) Uani 1 1 d . . . . .
H2A H 0.7955 0.3554 -0.0892 0.103 Uiso 1 1 calc R U . . .
H2B H 0.6452 0.4131 -0.1106 0.103 Uiso 1 1 calc R U . . .
C3 C 1.1429(6) 0.3253(5) 0.2919(5) 0.0557(15) Uani 1 1 d . . . . .
H3 H 1.2038 0.3746 0.2538 0.067 Uiso 1 1 calc R U . . .
C4 C 1.1817(10) 0.2385(9) 0.3637(9) 0.128(4) Uani 1 1 d . . . . .
H4A H 1.1249 0.1863 0.4044 0.153 Uiso 1 1 calc R U . . .
H4B H 1.2673 0.2262 0.3764 0.153 Uiso 1 1 calc R U . . .
C5 C 0.4194(6) 0.5337(6) 0.3816(5) 0.0589(16) Uani 1 1 d . . . . .
H5 H 0.4282 0.5698 0.4253 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3000(7) 0.5294(7) 0.3839(6) 0.080(2) Uani 1 1 d . . . . .
H6A H 0.2875 0.4940 0.3412 0.096 Uiso 1 1 calc R U . . .
H6B H 0.2246 0.5617 0.4283 0.096 Uiso 1 1 calc R U . . .
C7 C 0.9771(6) 0.2243(5) 0.1159(6) 0.0552(15) Uani 1 1 d . . . . .
C8 C 1.0065(15) 0.1140(12) 0.107(2) 0.110(4) Uani 0.652(11) 1 d D U P A 1
H8 H 0.9970 0.1211 0.0359 0.132 Uiso 0.652(11) 1 calc R U P A 1
C9 C 1.1232(16) 0.0422(11) 0.1233(15) 0.113(4) Uani 0.652(11) 1 d D U P A 1
H9A H 1.1945 0.0583 0.0585 0.170 Uiso 0.652(11) 1 calc R U P A 1
H9B H 1.1114 -0.0341 0.1426 0.170 Uiso 0.652(11) 1 calc R U P A 1
H9C H 1.1477 0.0509 0.1806 0.170 Uiso 0.652(11) 1 calc R U P A 1
C10 C 0.9142(17) 0.0380(12) 0.1919(16) 0.126(4) Uani 0.652(11) 1 d D U P A 1
H10A H 0.9445 -0.0390 0.1891 0.152 Uiso 0.652(11) 1 calc R U P A 1
H10B H 0.9093 0.0380 0.2635 0.152 Uiso 0.652(11) 1 calc R U P A 1
C11 C 0.7759(19) 0.0926(18) 0.161(2) 0.140(6) Uani 0.652(11) 1 d D U P A 1
H11A H 0.7135 0.1241 0.2160 0.210 Uiso 0.652(11) 1 calc R U P A 1
H11B H 0.7391 0.0362 0.1559 0.210 Uiso 0.652(11) 1 calc R U P A 1
H11C H 0.7888 0.1515 0.0933 0.210 Uiso 0.652(11) 1 calc R U P A 1
C8" C 1.013(3) 0.107(3) 0.102(3) 0.114(5) Uani 0.348(11) 1 d D U P A 2
H8" H 1.0596 0.0478 0.1554 0.137 Uiso 0.348(11) 1 calc R U P A 2
C9" C 1.081(3) 0.113(2) -0.002(2) 0.115(6) Uani 0.348(11) 1 d D U P A 2
H9"1 H 1.1532 0.0478 -0.0031 0.172 Uiso 0.348(11) 1 calc R U P A 2
H9"2 H 1.1186 0.1803 -0.0367 0.172 Uiso 0.348(11) 1 calc R U P A 2
H9"3 H 1.0180 0.1144 -0.0404 0.172 Uiso 0.348(11) 1 calc R U P A 2
C10" C 0.880(3) 0.085(2) 0.102(2) 0.110(4) Uani 0.348(11) 1 d D U P A 2
H10C H 0.8949 0.0167 0.0839 0.132 Uiso 0.348(11) 1 calc R U P A 2
H10D H 0.8347 0.1482 0.0518 0.132 Uiso 0.348(11) 1 calc R U P A 2
C11" C 0.797(3) 0.071(3) 0.222(3) 0.124(7) Uani 0.348(11) 1 d D U P A 2
H11D H 0.8459 0.0903 0.2585 0.186 Uiso 0.348(11) 1 calc R U P A 2
H11E H 0.7850 -0.0056 0.2573 0.186 Uiso 0.348(11) 1 calc R U P A 2
H11F H 0.7093 0.1209 0.2223 0.186 Uiso 0.348(11) 1 calc R U P A 2
C12 C 0.7462(6) 0.2650(5) 0.4472(5) 0.0550(15) Uani 1 1 d . . . . .
C13 C 0.709(7) 0.140(3) 0.556(7) 0.120(5) Uani 0.225(11) 1 d D U P B 1
H13 H 0.6623 0.1709 0.6161 0.144 Uiso 0.225(11) 1 calc R U P B 1
C14 C 0.789(5) -0.003(4) 0.625(5) 0.156(11) Uani 0.225(11) 1 d D U P B 1
H14A H 0.7616 -0.0566 0.6076 0.234 Uiso 0.225(11) 1 calc R U P B 1
H14B H 0.7599 -0.0158 0.7015 0.234 Uiso 0.225(11) 1 calc R U P B 1
H14C H 0.8863 -0.0103 0.6021 0.234 Uiso 0.225(11) 1 calc R U P B 1
C15 C 0.599(5) 0.116(4) 0.536(4) 0.121(6) Uani 0.225(11) 1 d D U P B 1
H15A H 0.5168 0.1716 0.5484 0.145 Uiso 0.225(11) 1 calc R U P B 1
H15B H 0.6207 0.1149 0.4626 0.145 Uiso 0.225(11) 1 calc R U P B 1
C16 C 0.584(5) 0.012(3) 0.607(4) 0.135(10) Uani 0.225(11) 1 d D U P B 1
H16A H 0.5980 0.0067 0.6749 0.203 Uiso 0.225(11) 1 calc R U P B 1
H16B H 0.6506 -0.0446 0.5795 0.203 Uiso 0.225(11) 1 calc R U P B 1
H16C H 0.4940 0.0014 0.6181 0.203 Uiso 0.225(11) 1 calc R U P B 1
C13" C 0.7186(19) 0.1697(10) 0.5407(18) 0.105(4) Uani 0.775(11) 1 d D U P B 2
H13" H 0.6477 0.1944 0.5982 0.126 Uiso 0.775(11) 1 calc R U P B 2
C14" C 0.6585(18) 0.0831(12) 0.4975(14) 0.137(5) Uani 0.775(11) 1 d D U P B 2
H14D H 0.7332 0.0490 0.4503 0.206 Uiso 0.775(11) 1 calc R U P B 2
H14E H 0.5889 0.1289 0.4596 0.206 Uiso 0.775(11) 1 calc R U P B 2
H14F H 0.6212 0.0250 0.5592 0.206 Uiso 0.775(11) 1 calc R U P B 2
C15" C 0.8278(15) 0.0978(12) 0.5804(13) 0.130(4) Uani 0.775(11) 1 d D U P B 2
H15C H 0.8021 0.0290 0.6349 0.155 Uiso 0.775(11) 1 calc R U P B 2
H15D H 0.9033 0.0785 0.5234 0.155 Uiso 0.775(11) 1 calc R U P B 2
C16" C 0.859(2) 0.1637(16) 0.6238(15) 0.168(6) Uani 0.775(11) 1 d D U P B 2
H16D H 0.9110 0.2167 0.5675 0.251 Uiso 0.775(11) 1 calc R U P B 2
H16E H 0.9113 0.1164 0.6758 0.251 Uiso 0.775(11) 1 calc R U P B 2
H16F H 0.7757 0.2040 0.6586 0.251 Uiso 0.775(11) 1 calc R U P B 2
C17 C 0.7981(7) 0.5764(5) 0.3244(5) 0.0551(15) Uani 1 1 d . . . . .
C18 C 0.817(4) 0.677(3) 0.338(6) 0.116(5) Uani 0.332(10) 1 d D U P C 1
H18 H 0.7450 0.6686 0.4047 0.139 Uiso 0.332(10) 1 calc R U P C 1
C19 C 0.743(4) 0.782(3) 0.286(3) 0.126(6) Uani 0.332(10) 1 d D U P C 1
H19A H 0.8026 0.8206 0.2213 0.189 Uiso 0.332(10) 1 calc R U P C 1
H19B H 0.7073 0.8276 0.3335 0.189 Uiso 0.332(10) 1 calc R U P C 1
H19C H 0.6689 0.7704 0.2678 0.189 Uiso 0.332(10) 1 calc R U P C 1
C20 C 0.925(3) 0.649(2) 0.397(3) 0.116(5) Uani 0.332(10) 1 d D U P C 1
H20A H 0.8884 0.6246 0.4744 0.139 Uiso 0.332(10) 1 calc R U P C 1
H20B H 0.9999 0.5904 0.3774 0.139 Uiso 0.332(10) 1 calc R U P C 1
C21 C 0.971(4) 0.757(3) 0.361(3) 0.142(7) Uani 0.332(10) 1 d D U P C 1
H21A H 1.0342 0.7669 0.2914 0.212 Uiso 0.332(10) 1 calc R U P C 1
H21B H 1.0161 0.7567 0.4119 0.212 Uiso 0.332(10) 1 calc R U P C 1
H21C H 0.8938 0.8185 0.3564 0.212 Uiso 0.332(10) 1 calc R U P C 1
C18" C 0.812(2) 0.6685(14) 0.360(3) 0.110(4) Uani 0.668(10) 1 d D U P C 2
H18" H 0.8293 0.6262 0.4322 0.131 Uiso 0.668(10) 1 calc R U P C 2
C19" C 0.6924(15) 0.7497(13) 0.3830(16) 0.113(4) Uani 0.668(10) 1 d D U P C 2
H19D H 0.7124 0.7992 0.4107 0.170 Uiso 0.668(10) 1 calc R U P C 2
H19E H 0.6217 0.7116 0.4356 0.170 Uiso 0.668(10) 1 calc R U P C 2
H19F H 0.6623 0.7932 0.3178 0.170 Uiso 0.668(10) 1 calc R U P C 2
C20" C 0.9470(16) 0.7048(16) 0.2964(19) 0.123(4) Uani 0.668(10) 1 d D U P C 2
H20C H 0.9674 0.7555 0.3234 0.148 Uiso 0.668(10) 1 calc R U P C 2
H20D H 1.0221 0.6406 0.2951 0.148 Uiso 0.668(10) 1 calc R U P C 2
C21" C 0.915(2) 0.7640(17) 0.1891(17) 0.162(6) Uani 0.668(10) 1 d D U P C 2
H21D H 0.9460 0.7127 0.1474 0.243 Uiso 0.668(10) 1 calc R U P C 2
H21E H 0.9594 0.8276 0.1520 0.243 Uiso 0.668(10) 1 calc R U P C 2
H21F H 0.8175 0.7897 0.1985 0.243 Uiso 0.668(10) 1 calc R U P C 2
C22 C 0.6414(6) 0.6717(5) 0.0796(5) 0.0507(14) Uani 1 1 d . . . . .
C23 C 0.575(3) 0.800(3) 0.015(3) 0.083(4) Uani 0.412(12) 1 d D U P D 1
H23 H 0.6301 0.8566 -0.0011 0.099 Uiso 0.412(12) 1 calc R U P D 1
C24 C 0.425(3) 0.806(2) 0.124(2) 0.102(6) Uani 0.412(12) 1 d D U P D 1
H24A H 0.3850 0.8830 0.1206 0.154 Uiso 0.412(12) 1 calc R U P D 1
H24B H 0.4489 0.7651 0.1919 0.154 Uiso 0.412(12) 1 calc R U P D 1
H24C H 0.3593 0.7715 0.1176 0.154 Uiso 0.412(12) 1 calc R U P D 1
C25 C 0.532(3) 0.808(2) -0.0617(19) 0.088(4) Uani 0.412(12) 1 d D U P D 1
H25A H 0.4434 0.7857 -0.0341 0.106 Uiso 0.412(12) 1 calc R U P D 1
H25B H 0.5941 0.7557 -0.0994 0.106 Uiso 0.412(12) 1 calc R U P D 1
C26 C 0.520(2) 0.9181(17) -0.135(2) 0.115(7) Uani 0.412(12) 1 d D U P D 1
H26A H 0.4637 0.9705 -0.0966 0.172 Uiso 0.412(12) 1 calc R U P D 1
H26B H 0.4780 0.9224 -0.1890 0.172 Uiso 0.412(12) 1 calc R U P D 1
H26C H 0.6087 0.9370 -0.1683 0.172 Uiso 0.412(12) 1 calc R U P D 1
C23" C 0.576(2) 0.786(2) 0.042(2) 0.083(4) Uani 0.588(12) 1 d D U P D 2
H23" H 0.6396 0.8308 0.0372 0.099 Uiso 0.588(12) 1 calc R U P D 2
C24" C 0.5841(16) 0.8048(13) -0.0982(15) 0.075(4) Uani 0.588(12) 1 d D U P D 2
H24D H 0.5133 0.7734 -0.1001 0.113 Uiso 0.588(12) 1 calc R U P D 2
H24E H 0.6716 0.7667 -0.1297 0.113 Uiso 0.588(12) 1 calc R U P D 2
H24F H 0.5716 0.8840 -0.1383 0.113 Uiso 0.588(12) 1 calc R U P D 2
C25" C 0.4588(17) 0.8389(14) 0.0768(14) 0.093(4) Uani 0.588(12) 1 d D U P D 2
H25C H 0.3879 0.7976 0.0917 0.112 Uiso 0.588(12) 1 calc R U P D 2
H25D H 0.4379 0.9141 0.0269 0.112 Uiso 0.588(12) 1 calc R U P D 2
C26" C 0.477(2) 0.8429(17) 0.1726(14) 0.120(6) Uani 0.588(12) 1 d D U P D 2
H26D H 0.5092 0.7677 0.2157 0.179 Uiso 0.588(12) 1 calc R U P D 2
H26E H 0.3913 0.8746 0.2127 0.179 Uiso 0.588(12) 1 calc R U P D 2
H26F H 0.5428 0.8891 0.1545 0.179 Uiso 0.588(12) 1 calc R U P D 2


_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 2.059(3) 2_765 ?
Sn1 O1 2.061(3) . ?
Sn1 O2 2.110(3) . ?
Sn1 C1 2.113(5) . ?
Sn1 O3 2.156(4) . ?
Sn1 O9 2.161(4) . ?
Sn1 Sn2 3.2141(6) . ?
Sn1 Sn1 3.2563(7) 2_765 ?
Sn2 O1 2.049(3) . ?
Sn2 O2 2.068(3) . ?
Sn2 C3 2.100(6) . ?
Sn2 O7 2.103(4) . ?
Sn2 O5 2.138(4) . ?
Sn2 O4 2.142(4) . ?
Sn3 O2 2.000(3) . ?
Sn3 C5 2.118(6) . ?
Sn3 O6 2.150(4) . ?
Sn3 O10 2.174(4) . ?
Sn3 O8 2.201(4) . ?
Sn3 Cl1 2.3919(16) . ?
O1 Sn1 2.059(3) 2_765 ?
O3 C7 1.248(8) . ?
O4 C7 1.278(8) . ?
O5 C12 1.252(7) . ?
O6 C12 1.243(7) . ?
O7 C17 1.260(7) . ?
O8 C17 1.252(7) . ?
O9 C22 1.266(7) . ?
O10 C22 1.263(7) . ?
C1 C2 1.271(9) . ?
C1 H1 0.9500 . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C3 C4 1.278(11) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9500 . ?
C4 H4B 0.9500 . ?
C5 C6 1.290(10) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C7 C8 1.453(15) . ?
C7 C8" 1.56(4) . ?
C8 C9 1.36(2) . ?
C8 C10 1.53(2) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.57(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8" C9" 1.39(3) . ?
C8" C10" 1.54(3) . ?
C8" H8" 1.0000 . ?
C9" H9"1 0.9815 . ?
C9" H9"2 0.9803 . ?
C9" H9"3 0.9804 . ?
C10" C11" 1.60(2) . ?
C10" H10C 0.9900 . ?
C10" H10D 0.9900 . ?
C11" H11D 0.9800 . ?
C11" H11E 0.9800 . ?
C11" H11F 0.9800 . ?
C12 C13" 1.459(16) . ?
C12 C13 1.82(5) . ?
C13 C15 1.44(4) . ?
C13 C14 1.86(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9814 . ?
C14 H14B 0.9805 . ?
C14 H14C 0.9813 . ?
C15 C16 1.38(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9873 . ?
C16 H16B 0.9921 . ?
C16 H16C 0.9906 . ?
C13" C15" 1.40(2) . ?
C13" C14" 1.82(3) . ?
C13" H13" 1.0000 . ?
C14" H14D 0.9801 . ?
C14" H14E 0.9801 . ?
C14" H14F 0.9801 . ?
C15" C16" 1.40(2) . ?
C15" H15C 0.9900 . ?
C15" H15D 0.9900 . ?
C16" H16D 0.9800 . ?
C16" H16E 0.9800 . ?
C16" H16F 0.9800 . ?
C17 C18 1.49(4) . ?
C17 C18" 1.55(2) . ?
C18 C19 1.44(3) . ?
C18 C20 1.53(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9902 . ?
C19 H19B 0.9904 . ?
C19 H19C 0.9901 . ?
C20 C21 1.50(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9813 . ?
C21 H21B 0.9813 . ?
C21 H21C 0.9813 . ?
C18" C19" 1.45(2) . ?
C18" C20" 1.54(2) . ?
C18" H18" 1.0000 . ?
C19" H19D 0.9801 . ?
C19" H19E 0.9801 . ?
C19" H19F 0.9801 . ?
C20" C21" 1.52(3) . ?
C20" H20C 0.9900 . ?
C20" H20D 0.9900 . ?
C21" H21D 0.9800 . ?
C21" H21E 0.9800 . ?
C21" H21F 0.9800 . ?
C22 C23" 1.45(2) . ?
C22 C23 1.66(3) . ?
C23 C25 1.27(3) . ?
C23 C24 1.84(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.43(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23" C25" 1.29(3) . ?
C23" C24" 1.87(3) . ?
C23" H23" 1.0000 . ?
C24" H24D 0.9800 . ?
C24" H24E 0.9800 . ?
C24" H24F 0.9800 . ?
C25" C26" 1.45(2) . ?
C25" H25C 0.9900 . ?
C25" H25D 0.9900 . ?
C26" H26D 0.9800 . ?
C26" H26E 0.9800 . ?
C26" H26F 0.9800 . ?

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 O1 75.55(15) 2_765 . ?
O1 Sn1 O2 150.83(13) 2_765 . ?
O1 Sn1 O2 75.27(13) . . ?
O1 Sn1 C1 100.24(18) 2_765 . ?
O1 Sn1 C1 174.68(17) . . ?
O2 Sn1 C1 108.88(17) . . ?
O1 Sn1 O3 91.52(15) 2_765 . ?
O1 Sn1 O3 87.24(14) . . ?
O2 Sn1 O3 87.03(15) . . ?
C1 Sn1 O3 89.64(19) . . ?
O1 Sn1 O9 90.57(14) 2_765 . ?
O1 Sn1 O9 90.67(14) . . ?
O2 Sn1 O9 89.84(14) . . ?
C1 Sn1 O9 92.64(19) . . ?
O3 Sn1 O9 176.59(15) . . ?
O1 Sn1 Sn2 112.37(9) 2_765 . ?
O1 Sn1 Sn2 38.41(10) . . ?
O2 Sn1 Sn2 39.23(9) . . ?
C1 Sn1 Sn2 144.42(15) . . ?
O3 Sn1 Sn2 76.07(11) . . ?
O9 Sn1 Sn2 100.64(11) . . ?
O1 Sn1 Sn1 37.80(9) 2_765 2_765 ?
O1 Sn1 Sn1 37.76(9) . 2_765 ?
O2 Sn1 Sn1 113.03(9) . 2_765 ?
C1 Sn1 Sn1 137.95(15) . 2_765 ?
O3 Sn1 Sn1 89.21(10) . 2_765 ?
O9 Sn1 Sn1 90.78(10) . 2_765 ?
Sn2 Sn1 Sn1 75.208(15) . 2_765 ?
O1 Sn2 O2 76.45(13) . . ?
O1 Sn2 C3 102.8(2) . . ?
O2 Sn2 C3 179.2(2) . . ?
O1 Sn2 O7 96.61(16) . . ?
O2 Sn2 O7 90.21(14) . . ?
C3 Sn2 O7 90.0(2) . . ?
O1 Sn2 O5 162.79(16) . . ?
O2 Sn2 O5 87.64(15) . . ?
C3 Sn2 O5 93.1(2) . . ?
O7 Sn2 O5 89.86(19) . . ?
O1 Sn2 O4 91.07(16) . . ?
O2 Sn2 O4 86.26(14) . . ?
C3 Sn2 O4 93.6(2) . . ?
O7 Sn2 O4 170.57(17) . . ?
O5 Sn2 O4 81.27(18) . . ?
O1 Sn2 Sn1 38.69(9) . . ?
O2 Sn2 Sn1 40.18(9) . . ?
C3 Sn2 Sn1 139.02(18) . . ?
O7 Sn2 Sn1 104.89(12) . . ?
O5 Sn2 Sn1 124.17(12) . . ?
O4 Sn2 Sn1 77.85(12) . . ?
O2 Sn3 C5 170.0(2) . . ?
O2 Sn3 O6 88.26(15) . . ?
C5 Sn3 O6 90.4(2) . . ?
O2 Sn3 O10 88.29(14) . . ?
C5 Sn3 O10 91.7(2) . . ?
O6 Sn3 O10 171.74(16) . . ?
O2 Sn3 O8 85.94(14) . . ?
C5 Sn3 O8 84.2(2) . . ?
O6 Sn3 O8 90.47(17) . . ?
O10 Sn3 O8 81.80(16) . . ?
O2 Sn3 Cl1 90.69(10) . . ?
C5 Sn3 Cl1 99.3(2) . . ?
O6 Sn3 Cl1 93.91(13) . . ?
O10 Sn3 Cl1 93.64(12) . . ?
O8 Sn3 Cl1 174.40(13) . . ?
Sn2 O1 Sn1 147.99(18) . 2_765 ?
Sn2 O1 Sn1 102.90(14) . . ?
Sn1 O1 Sn1 104.44(15) 2_765 . ?
Sn3 O2 Sn2 127.86(18) . . ?
Sn3 O2 Sn1 125.24(17) . . ?
Sn2 O2 Sn1 100.59(13) . . ?
C7 O3 Sn1 131.0(4) . . ?
C7 O4 Sn2 128.7(4) . . ?
C12 O5 Sn2 133.3(4) . . ?
C12 O6 Sn3 136.8(4) . . ?
C17 O7 Sn2 135.7(4) . . ?
C17 O8 Sn3 134.3(4) . . ?
C22 O9 Sn1 120.1(4) . . ?
C22 O10 Sn3 132.7(4) . . ?
C2 C1 Sn1 124.1(5) . . ?
C2 C1 H1 118.0 . . ?
Sn1 C1 H1 118.0 . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 H2B 120.0 . . ?
H2A C2 H2B 120.0 . . ?
C4 C3 Sn2 127.3(6) . . ?
C4 C3 H3 116.4 . . ?
Sn2 C3 H3 116.4 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 H4B 120.0 . . ?
H4A C4 H4B 120.0 . . ?
C6 C5 Sn3 124.5(6) . . ?
C6 C5 H5 117.7 . . ?
Sn3 C5 H5 117.7 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
O3 C7 O4 125.8(5) . . ?
O3 C7 C8 118.5(12) . . ?
O4 C7 C8 115.6(12) . . ?
O3 C7 C8" 117.6(16) . . ?
O4 C7 C8" 116.6(16) . . ?
C7 C8 C9 121.1(16) . . ?
C7 C8 C10 113.6(14) . . ?
C9 C8 C10 95.7(15) . . ?
C7 C8 H8 107.3 . . ?
C9 C8 H8 109.4 . . ?
C10 C8 H8 109.1 . . ?
C8 C9 H9A 112.0 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 108.3 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 102.2(16) . . ?
C11 C10 H10A 112.0 . . ?
C8 C10 H10A 110.3 . . ?
C11 C10 H10B 112.0 . . ?
C8 C10 H10B 110.4 . . ?
H10A C10 H10B 109.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9" C8" C10" 98(2) . . ?
C9" C8" C7 110(2) . . ?
C10" C8" C7 105(2) . . ?
C9" C8" H8" 113.2 . . ?
C10" C8" H8" 113.4 . . ?
C7 C8" H8" 114.9 . . ?
C8" C9" H9"1 118.9 . . ?
C8" C9" H9"2 103.5 . . ?
H9"1 C9" H9"2 110.1 . . ?
C8" C9" H9"3 105.9 . . ?
H9"1 C9" H9"3 108.8 . . ?
H9"2 C9" H9"3 109.4 . . ?
C8" C10" C11" 102(2) . . ?
C8" C10" H10C 116.6 . . ?
C11" C10" H10C 112.1 . . ?
C8" C10" H10D 103.0 . . ?
C11" C10" H10D 112.5 . . ?
H10C C10" H10D 109.8 . . ?
C10" C11" H11D 109.8 . . ?
C10" C11" H11E 109.6 . . ?
H11D C11" H11E 109.5 . . ?
C10" C11" H11F 109.0 . . ?
H11D C11" H11F 109.5 . . ?
H11E C11" H11F 109.5 . . ?
O6 C12 O5 126.3(6) . . ?
O6 C12 C13" 116.5(9) . . ?
O5 C12 C13" 117.1(9) . . ?
O6 C12 C13 116(2) . . ?
O5 C12 C13 117(2) . . ?
C15 C13 C12 104(4) . . ?
C15 C13 C14 100(2) . . ?
C12 C13 C14 142(5) . . ?
C15 C13 H13 102.5 . . ?
C12 C13 H13 101.5 . . ?
C14 C13 H13 101.4 . . ?
C13 C14 H14A 113.0 . . ?
C13 C14 H14B 103.7 . . ?
H14A C14 H14B 109.1 . . ?
C13 C14 H14C 111.8 . . ?
H14A C14 H14C 109.4 . . ?
H14B C14 H14C 109.6 . . ?
C16 C15 C13 105(3) . . ?
C16 C15 H15A 110.6 . . ?
C13 C15 H15A 106.3 . . ?
C16 C15 H15B 108.4 . . ?
C13 C15 H15B 117.9 . . ?
H15A C15 H15B 108.8 . . ?
C15 C16 H16A 107.8 . . ?
C15 C16 H16B 112.6 . . ?
H16A C16 H16B 107.7 . . ?
C15 C16 H16C 111.3 . . ?
H16A C16 H16C 109.0 . . ?
H16B C16 H16C 108.4 . . ?
C15" C13" C12 117.6(14) . . ?
C15" C13" C14" 103.2(12) . . ?
C12 C13" C14" 105.0(14) . . ?
C15" C13" H13" 110.0 . . ?
C12 C13" H13" 110.1 . . ?
C14" C13" H13" 110.5 . . ?
C13" C14" H14D 108.9 . . ?
C13" C14" H14E 109.5 . . ?
H14D C14" H14E 109.5 . . ?
C13" C14" H14F 110.0 . . ?
H14D C14" H14F 109.5 . . ?
H14E C14" H14F 109.5 . . ?
C16" C15" C13" 100.6(14) . . ?
C16" C15" H15C 111.8 . . ?
C13" C15" H15C 112.0 . . ?
C16" C15" H15D 112.0 . . ?
C13" C15" H15D 110.7 . . ?
H15C C15" H15D 109.5 . . ?
C15" C16" H16D 109.4 . . ?
C15" C16" H16E 109.4 . . ?
H16D C16" H16E 109.5 . . ?
C15" C16" H16F 109.7 . . ?
H16D C16" H16F 109.5 . . ?
H16E C16" H16F 109.5 . . ?
O8 C17 O7 125.4(5) . . ?
O8 C17 C18 116.4(13) . . ?
O7 C17 C18 117.9(15) . . ?
O8 C17 C18" 117.7(8) . . ?
O7 C17 C18" 116.7(8) . . ?
C19 C18 C17 117(3) . . ?
C19 C18 C20 131(3) . . ?
C17 C18 C20 112(2) . . ?
C19 C18 H18 91.9 . . ?
C17 C18 H18 91.8 . . ?
C20 C18 H18 91.8 . . ?
C18 C19 H19A 110.5 . . ?
C18 C19 H19B 110.7 . . ?
H19A C19 H19B 108.4 . . ?
C18 C19 H19C 110.4 . . ?
H19A C19 H19C 108.4 . . ?
H19B C19 H19C 108.3 . . ?
C21 C20 C18 103(2) . . ?
C21 C20 H20A 111.1 . . ?
C18 C20 H20A 111.2 . . ?
C21 C20 H20B 111.2 . . ?
C18 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 109.3 . . ?
C20 C21 H21C 109.8 . . ?
H21A C21 H21C 109.3 . . ?
H21B C21 H21C 109.4 . . ?
C19" C18" C20" 120.7(14) . . ?
C19" C18" C17 117.3(12) . . ?
C20" C18" C17 108.6(19) . . ?
C19" C18" H18" 102.6 . . ?
C20" C18" H18" 102.3 . . ?
C17 C18" H18" 102.2 . . ?
C18" C19" H19D 109.3 . . ?
C18" C19" H19E 109.4 . . ?
H19D C19" H19E 109.5 . . ?
C18" C19" H19F 109.8 . . ?
H19D C19" H19F 109.5 . . ?
H19E C19" H19F 109.5 . . ?
C21" C20" C18" 99.1(18) . . ?
C21" C20" H20C 112.0 . . ?
C18" C20" H20C 111.9 . . ?
C21" C20" H20D 111.9 . . ?
C18" C20" H20D 112.0 . . ?
H20C C20" H20D 109.6 . . ?
C20" C21" H21D 109.5 . . ?
C20" C21" H21E 109.4 . . ?
H21D C21" H21E 109.5 . . ?
C20" C21" H21F 109.5 . . ?
H21D C21" H21F 109.5 . . ?
H21E C21" H21F 109.5 . . ?
O10 C22 O9 124.4(5) . . ?
O10 C22 C23" 116.5(11) . . ?
O9 C22 C23" 119.1(11) . . ?
O10 C22 C23 121.0(13) . . ?
O9 C22 C23 113.3(13) . . ?
C25 C23 C22 115(3) . . ?
C25 C23 C24 104(2) . . ?
C22 C23 C24 92.8(18) . . ?
C25 C23 H23 114.3 . . ?
C22 C23 H23 114.2 . . ?
C24 C23 H23 114.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.4 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C26 112(2) . . ?
C23 C25 H25A 109.3 . . ?
C26 C25 H25A 109.4 . . ?
C23 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.6 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25" C23" C22 131(2) . . ?
C25" C23" C24" 105.3(13) . . ?
C22 C23" C24" 102.8(17) . . ?
C25" C23" H23" 105.0 . . ?
C22 C23" H23" 105.0 . . ?
C24" C23" H23" 104.9 . . ?
C23" C24" H24D 109.5 . . ?
C23" C24" H24E 109.5 . . ?
H24D C24" H24E 109.5 . . ?
C23" C24" H24F 109.5 . . ?
H24D C24" H24F 109.5 . . ?
H24E C24" H24F 109.5 . . ?
C23" C25" C26" 99.9(16) . . ?
C23" C25" H25C 111.8 . . ?
C26" C25" H25C 111.8 . . ?
C23" C25" H25D 111.8 . . ?
C26" C25" H25D 111.8 . . ?
H25C C25" H25D 109.5 . . ?
C25" C26" H26D 109.5 . . ?
C25" C26" H26E 109.4 . . ?
H26D C26" H26E 109.5 . . ?
C25" C26" H26F 109.5 . . ?
H26D C26" H26F 109.5 . . ?
H26E C26" H26F 109.5 . . ?

_refine_diff_density_max         1.401
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.330

_shelxl_version_number           2014/6



