# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_FS171
_database_code_depnum_ccdc_archive 'CCDC 1003233'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-05-01 downloaded from the CCDC.
;

#####################################################################
#                     CHEMICAL INFORMATION                          #
#####################################################################
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H24 O4 Sn'
_chemical_formula_sum            'C20 H24 O4 Sn'
_chemical_formula_weight         447.08
_chemical_melting_point          ?
_chemical_compound_source        ?

#####################################################################
#                    UNIT CELL INFORMATION                          #
#####################################################################
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   11.540(4)
_cell_length_b                   7.298(2)
_cell_length_c                   24.778(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.918(5)
_cell_angle_gamma                90.00
_cell_volume                     2034.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1653
_cell_measurement_theta_min      4.80
_cell_measurement_theta_max      23.40

#####################################################################
#                      CRYSTAL INFORMATION                          #
#####################################################################
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_special_details           ?

#####################################################################
#                      ABSORPTION CORRECTION                        #
#####################################################################
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.921

#####################################################################
#                         DATA COLLECTION                           #
#####################################################################
_diffrn_ambient_temperature      295(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 SMART 1000 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23318
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.52
_reflns_number_total             4660
_reflns_number_gt                4189
_reflns_threshold_expression     I>2σ(I)

#####################################################################
#                       COMPUTING PROGRAMS                          #
#####################################################################
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELX97-S (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 2012) and SCHAKAL99 (Keller, 1999)
;
_computing_publication_material  SHELX97-L

#####################################################################
#                     REFINEMENT INFORMATION                        #
#####################################################################
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based on F,
with F set to zero for negative F². The threshold expression of F² >
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not
relevant to the choice of reflections for refinement.  R-factors based on
F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.4495P] 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         4660
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_details ?
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.081

#####################################################################
#      ATOMIC TYPES, COORDINATES AND DISPLACEMENT PARAMETERS        #
#####################################################################
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn -0.6537 1.4246 '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'
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'

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 0.668889(11) 0.52120(2) 0.068993(6) 0.04582(7) Uani 1 1 d . . .
O1 O 0.58028(12) 0.3943(3) 0.12618(6) 0.0543(4) Uani 1 1 d . . .
O2 O 0.45945(14) 0.4144(3) 0.04492(6) 0.0567(4) Uani 1 1 d . . .
O3 O 0.81371(14) 0.5303(2) 0.13826(7) 0.0551(4) Uani 1 1 d . . .
O4 O 0.87360(15) 0.6504(3) 0.06809(7) 0.0674(5) Uani 1 1 d . . .
C1 C 0.47648(17) 0.3706(3) 0.09464(8) 0.0453(4) Uani 1 1 d . . .
C2 C 0.37952(17) 0.2979(3) 0.11888(8) 0.0431(4) Uani 1 1 d . . .
C3 C 0.26763(18) 0.2685(3) 0.08519(9) 0.0489(5) Uani 1 1 d . . .
H3 H 0.2555 0.2863 0.0472 0.059 Uiso 1 1 calc R . .
C4 C 0.17394(19) 0.2128(3) 0.10772(11) 0.0541(5) Uani 1 1 d . . .
C5 C 0.1950(2) 0.1869(3) 0.16410(11) 0.0554(5) Uani 1 1 d . . .
H5 H 0.1323 0.1495 0.1794 0.066 Uiso 1 1 calc R . .
C6 C 0.3056(2) 0.2141(3) 0.19903(9) 0.0510(5) Uani 1 1 d . . .
C7 C 0.39829(19) 0.2704(3) 0.17560(9) 0.0461(4) Uani 1 1 d . . .
H7 H 0.4734 0.2897 0.1980 0.055 Uiso 1 1 calc R . .
C8 C 0.0523(2) 0.1837(5) 0.07117(14) 0.0794(8) Uani 1 1 d . . .
H8A H 0.0408 0.2669 0.0404 0.119 Uiso 1 1 calc R . .
H8B H -0.0070 0.2057 0.0921 0.119 Uiso 1 1 calc R . .
H8C H 0.0457 0.0599 0.0577 0.119 Uiso 1 1 calc R . .
C9 C 0.3255(3) 0.1839(5) 0.26062(11) 0.0747(8) Uani 1 1 d . . .
H9A H 0.2502 0.1737 0.2707 0.112 Uiso 1 1 calc R . .
H9B H 0.3689 0.2857 0.2798 0.112 Uiso 1 1 calc R . .
H9C H 0.3702 0.0733 0.2705 0.112 Uiso 1 1 calc R . .
C10 C 0.89550(18) 0.6045(3) 0.11741(9) 0.0510(5) Uani 1 1 d . . .
C11 C 1.01481(17) 0.6299(3) 0.15497(9) 0.0476(4) Uani 1 1 d . . .
C12 C 1.03046(18) 0.5960(3) 0.21124(9) 0.0500(5) Uani 1 1 d . . .
H12 H 0.9668 0.5554 0.2253 0.060 Uiso 1 1 calc R . .
C13 C 1.1409(2) 0.6226(3) 0.24661(10) 0.0574(5) Uani 1 1 d . . .
C14 C 1.2341(2) 0.6791(3) 0.22366(12) 0.0619(6) Uani 1 1 d . . .
H14 H 1.3083 0.6975 0.2470 0.074 Uiso 1 1 calc R . .
C15 C 1.22162(19) 0.7094(3) 0.16764(12) 0.0577(6) Uani 1 1 d . . .
C16 C 1.10964(19) 0.6868(3) 0.13301(10) 0.0524(5) Uani 1 1 d . . .
H16 H 1.0983 0.7098 0.0953 0.063 Uiso 1 1 calc R . .
C17 C 1.1569(3) 0.5906(5) 0.30799(11) 0.0786(8) Uani 1 1 d . . .
H17A H 1.2400 0.5939 0.3254 0.118 Uiso 1 1 calc R . .
H17B H 1.1248 0.4730 0.3141 0.118 Uiso 1 1 calc R . .
H17C H 1.1161 0.6845 0.3235 0.118 Uiso 1 1 calc R . .
C18 C 1.3263(2) 0.7667(4) 0.14447(15) 0.0746(8) Uani 1 1 d . . .
H18A H 1.3030 0.7707 0.1048 0.112 Uiso 1 1 calc R . .
H18B H 1.3898 0.6801 0.1555 0.112 Uiso 1 1 calc R . .
H18C H 1.3528 0.8860 0.1583 0.112 Uiso 1 1 calc R . .
C19 C 0.6101(2) 0.7929(4) 0.06831(12) 0.0667(6) Uani 1 1 d . . .
H19A H 0.6012 0.8429 0.0318 0.100 Uiso 1 1 calc R . .
H19B H 0.6672 0.8640 0.0940 0.100 Uiso 1 1 calc R . .
H19C H 0.5350 0.7964 0.0788 0.100 Uiso 1 1 calc R . .
C20 C 0.7169(2) 0.2981(4) 0.02548(11) 0.0646(6) Uani 1 1 d . . .
H20A H 0.6473 0.2282 0.0094 0.097 Uiso 1 1 calc R . .
H20B H 0.7723 0.2220 0.0504 0.097 Uiso 1 1 calc R . .
H20C H 0.7533 0.3420 -0.0033 0.097 Uiso 1 1 calc R . .


#####################################################################
#                       MOLECULAR GEOMETRY                          #
#####################################################################
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 C19 2.095(3) . ?
Sn1 C20 2.095(3) . ?
Sn1 O3 2.1120(17) . ?
Sn1 O1 2.1353(15) . ?
Sn1 O2 2.4819(17) . ?
Sn1 O4 2.5483(18) . ?
O1 C1 1.287(2) . ?
O2 C1 1.245(2) . ?
O3 C10 1.292(3) . ?
O4 C10 1.237(3) . ?
C1 C2 1.481(3) . ?
C2 C7 1.388(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 C8 1.506(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(3) . ?
C6 C9 1.508(3) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.491(3) . ?
C11 C12 1.387(3) . ?
C11 C16 1.390(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(4) . ?
C13 C17 1.509(4) . ?
C14 C15 1.381(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(3) . ?
C15 C18 1.508(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
C19 Sn1 C20 148.67(11) . . ?
C19 Sn1 O3 99.94(9) . . ?
C20 Sn1 O3 100.97(9) . . ?
C19 Sn1 O1 102.35(10) . . ?
C20 Sn1 O1 103.03(10) . . ?
O3 Sn1 O1 83.32(6) . . ?
C19 Sn1 O2 89.95(9) . . ?
C20 Sn1 O2 89.31(8) . . ?
O3 Sn1 O2 139.15(6) . . ?
O1 Sn1 O2 55.82(5) . . ?
C19 Sn1 O4 87.07(9) . . ?
C20 Sn1 O4 86.01(9) . . ?
O3 Sn1 O4 55.16(6) . . ?
O1 Sn1 O4 138.48(5) . . ?
O2 Sn1 O4 165.68(5) . . ?
C1 O1 Sn1 100.02(12) . . ?
C1 O2 Sn1 85.01(12) . . ?
C10 O3 Sn1 101.79(14) . . ?
C10 O4 Sn1 82.90(13) . . ?
O2 C1 O1 119.07(18) . . ?
O2 C1 C2 121.78(18) . . ?
O1 C1 C2 119.12(18) . . ?
C7 C2 C3 120.00(19) . . ?
C7 C2 C1 120.09(18) . . ?
C3 C2 C1 119.78(19) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 C8 121.4(2) . . ?
C3 C4 C8 120.4(2) . . ?
C4 C5 C6 122.9(2) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C7 118.0(2) . . ?
C5 C6 C9 121.5(2) . . ?
C7 C6 C9 120.6(2) . . ?
C2 C7 C6 120.4(2) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 O3 120.14(19) . . ?
O4 C10 C11 122.6(2) . . ?
O3 C10 C11 117.2(2) . . ?
C12 C11 C16 120.6(2) . . ?
C12 C11 C10 119.98(19) . . ?
C16 C11 C10 119.4(2) . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 118.0(2) . . ?
C14 C13 C17 121.9(2) . . ?
C12 C13 C17 120.2(2) . . ?
C15 C14 C13 122.9(2) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 118.3(2) . . ?
C14 C15 C18 121.0(2) . . ?
C16 C15 C18 120.7(3) . . ?
C11 C16 C15 119.8(2) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Sn1 C19 H19A 109.5 . . ?
Sn1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Sn1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Sn1 C20 H20A 109.5 . . ?
Sn1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Sn1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

#####################################################################
#                  SHELXL-97 instruction file (.RES)                #
#              produced by the last cycles of refinement            #
#####################################################################
_iucr_refine_instruction_details 
;
TITL FS171 P21/c
CELL 0.71073 11.540 7.298 24.778 90.00 102.918 90.00
ZERR    4     0.004 0.002  0.008  0.00   0.005  0.00
LATT  1
SYMM -X, 0.50000+Y, 0.50000-Z
SFAC  C   H   O   SN
UNIT  80  96  16  4
SIZE  0.22 0.16 0.07
TEMP  22
MERG  2
OMIT  -2
OMIT  0 1 1
OMIT  -1 2 2
OMIT  -1 1 3
OMIT  1 0 4
L.S.  10
FMAP  2
BOND $H
ACTA
PLAN  25
WGHT    0.040000    0.449500
FVAR       0.47979
SN1   4    0.668889    0.521203    0.068993    11.00000    0.03564    0.05980 =
         0.04098    0.00402    0.00635   -0.00747
O1    3    0.580283    0.394260    0.126178    11.00000    0.03937    0.07691 =
         0.04489    0.00754    0.00573   -0.01295
O2    3    0.459447    0.414438    0.044917    11.00000    0.04579    0.07921 =
         0.04403    0.00980    0.00768   -0.01079
O3    3    0.813713    0.530321    0.138258    11.00000    0.03634    0.07940 =
         0.04719    0.00295    0.00451   -0.01213
O4    3    0.873605    0.650389    0.068094    11.00000    0.05121    0.09675 =
         0.05155    0.01008    0.00594   -0.01223
C1    1    0.476479    0.370601    0.094639    11.00000    0.03999    0.05134 =
         0.04462    0.00354    0.00958   -0.00443
C2    1    0.379522    0.297886    0.118880    11.00000    0.03743    0.04619 =
         0.04625    0.00343    0.01085   -0.00209
C3    1    0.267631    0.268469    0.085191    11.00000    0.04269    0.05539 =
         0.04626    0.00631    0.00504   -0.00299
AFIX  43
H3    2    0.255548    0.286327    0.047177    11.00000   -1.20000
AFIX   0
C4    1    0.173943    0.212791    0.107722    11.00000    0.03666    0.05727 =
         0.06695    0.00573    0.00849    0.00043
C5    1    0.195011    0.186869    0.164100    11.00000    0.04403    0.05587 =
         0.07260    0.00760    0.02635   -0.00024
AFIX  43
H5    2    0.132339    0.149469    0.179438    11.00000   -1.20000
AFIX   0
C6    1    0.305571    0.214069    0.199030    11.00000    0.05281    0.05195 =
         0.05220    0.00809    0.02011    0.00376
C7    1    0.398289    0.270364    0.175599    11.00000    0.04236    0.05085 =
         0.04418    0.00417    0.00793   -0.00206
AFIX  43
H7    2    0.473392    0.289735    0.198043    11.00000   -1.20000
AFIX   0
C8    1    0.052332    0.183666    0.071171    11.00000    0.04119    0.10443 =
         0.08775    0.00970    0.00411   -0.01024
AFIX 137
H8A   2    0.040797    0.266869    0.040422    11.00000   -1.50000
H8B   2   -0.007013    0.205665    0.092074    11.00000   -1.50000
H8C   2    0.045666    0.059893    0.057713    11.00000   -1.50000
AFIX   0
C9    1    0.325510    0.183931    0.260617    11.00000    0.08302    0.09397 =
         0.05252    0.01330    0.02641   -0.00179
AFIX 137
H9A   2    0.250173    0.173693    0.270729    11.00000   -1.50000
H9B   2    0.368898    0.285658    0.279813    11.00000   -1.50000
H9C   2    0.370156    0.073252    0.270525    11.00000   -1.50000
AFIX   0
C10   1    0.895502    0.604517    0.117408    11.00000    0.03923    0.06165 =
         0.05086   -0.00235    0.00753   -0.00611
C11   1    1.014812    0.629861    0.154971    11.00000    0.03575    0.05142 =
         0.05422   -0.00491    0.00680   -0.00322
C12   1    1.030460    0.596003    0.211240    11.00000    0.03924    0.05723 =
         0.05220   -0.00617    0.00737    0.00033
AFIX  43
H12   2    0.966775    0.555370    0.225340    11.00000   -1.20000
AFIX   0
C13   1    1.140897    0.622564    0.246606    11.00000    0.04756    0.05579 =
         0.06180   -0.01145   -0.00287    0.00258
C14   1    1.234113    0.679140    0.223655    11.00000    0.03724    0.05500 =
         0.08609   -0.01393   -0.00199   -0.00482
AFIX  43
H14   2    1.308313    0.697468    0.247035    11.00000   -1.20000
AFIX   0
C15   1    1.221622    0.709448    0.167643    11.00000    0.03857    0.04427 =
         0.08982   -0.00715    0.01339   -0.00395
C16   1    1.109640    0.686829    0.133006    11.00000    0.04336    0.05051 =
         0.06437   -0.00279    0.01392   -0.00570
AFIX  43
H16   2    1.098290    0.709771    0.095266    11.00000   -1.20000
AFIX   0
C17   1    1.156920    0.590588    0.307987    11.00000    0.07020    0.09451 =
         0.05993   -0.01150   -0.00937    0.00117
AFIX 137
H17A  2    1.240050    0.593878    0.325367    11.00000   -1.50000
H17B  2    1.124841    0.473018    0.314128    11.00000   -1.50000
H17C  2    1.116066    0.684523    0.323525    11.00000   -1.50000
AFIX   0
C18   1    1.326310    0.766740    0.144469    11.00000    0.04868    0.06096 =
         0.12024   -0.00801    0.03157   -0.00912
AFIX 137
H18A  2    1.302999    0.770673    0.104789    11.00000   -1.50000
H18B  2    1.389755    0.680062    0.155531    11.00000   -1.50000
H18C  2    1.352820    0.885957    0.158334    11.00000   -1.50000
AFIX   0
C19   1    0.610123    0.792911    0.068315    11.00000    0.05915    0.06313 =
         0.07193   -0.00302    0.00240   -0.00319
AFIX 137
H19A  2    0.601233    0.842879    0.031777    11.00000   -1.50000
H19B  2    0.667227    0.864002    0.094027    11.00000   -1.50000
H19C  2    0.534975    0.796385    0.078830    11.00000   -1.50000
AFIX   0
C20   1    0.716943    0.298128    0.025482    11.00000    0.05002    0.07490 =
         0.06556   -0.00705    0.00590    0.00257
AFIX 137
H20A  2    0.647317    0.228179    0.009419    11.00000   -1.50000
H20B  2    0.772256    0.221965    0.050408    11.00000   -1.50000
H20C  2    0.753278    0.342003   -0.003324    11.00000   -1.50000
HKLF      4
 
REM  FS171 P21/c
REM R1 =  0.0267 for   4189 Fo > 4sig(Fo)  and  0.0312 for all   4660 data
REM    232 parameters refined using      0 restraints
 
END  
     
WGHT      0.0405      0.4360 
REM Highest difference peak  0.283,  deepest hole -0.753,  1-sigma level  0.081
Q1    1   1.0990  0.6010  0.2301  11.00000  0.05    0.28
Q2    1   0.6715  0.3074 -0.0154  11.00000  0.05    0.28
Q3    1   0.0534  0.1632  0.0273  11.00000  0.05    0.27
Q4    1   0.3560  0.2158  0.1865  11.00000  0.05    0.24
Q5    1   1.0029  0.4604  0.2633  11.00000  0.05    0.23
Q6    1   1.3101  0.8850  0.1213  11.00000  0.05    0.23
Q7    1   0.9669  0.6037  0.1367  11.00000  0.05    0.23
Q8    1   1.1571  0.4623  0.2014  11.00000  0.05    0.22
Q9    1   0.4155  0.1676  0.2800  11.00000  0.05    0.22
Q10   1   1.1777  0.6004  0.2303  11.00000  0.05    0.22
Q11   1   0.2786  0.3013  0.2855  11.00000  0.05    0.22
Q12   1   0.3528  0.4952  0.0264  11.00000  0.05    0.21
Q13   1   0.9883  0.4959  0.2498  11.00000  0.05    0.21
Q14   1   0.4230  0.3426  0.1108  11.00000  0.05    0.21
Q15   1   0.6657  0.4006 -0.0368  11.00000  0.05    0.20
Q16   1   1.0374  0.5749  0.1784  11.00000  0.05    0.20
Q17   1   0.5779  0.3934  0.0105  11.00000  0.05    0.20
Q18   1   0.0593  0.2443 -0.0119  11.00000  0.05    0.20
Q19   1   0.2799  0.0520  0.2700  11.00000  0.05    0.19
Q20   1   0.8602  0.3209  0.0064  11.00000  0.05    0.19
Q21   1   0.1254  0.2034  0.0186  11.00000  0.05    0.19
Q22   1   1.1737  0.7063  0.2367  11.00000  0.05    0.18
Q23   1   0.2516  0.2416  0.1821  11.00000  0.05    0.18
Q24   1   0.4711  0.2501  0.3239  11.00000  0.05    0.18
Q25   1   1.0684  0.6370  0.1446  11.00000  0.05    0.18
;
####################################################################### 
# 
# 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_FS174
_database_code_depnum_ccdc_archive 'CCDC 1003234'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-05-01 downloaded from the CCDC.
;

#####################################################################
#                     CHEMICAL INFORMATION                          #
#####################################################################
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H36 O4 Sn'
_chemical_formula_sum            'C26 H36 O4 Sn'
_chemical_formula_weight         531.24
_chemical_melting_point          ?
_chemical_compound_source        ?

#####################################################################
#                    UNIT CELL INFORMATION                          #
#####################################################################
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

_cell_length_a                   9.566(3)
_cell_length_b                   11.892(5)
_cell_length_c                   13.438(5)
_cell_angle_alpha                104.257(6)
_cell_angle_beta                 99.468(6)
_cell_angle_gamma                109.702(8)
_cell_volume                     1342.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    48
_cell_measurement_theta_min      8.30
_cell_measurement_theta_max      20.42

#####################################################################
#                      CRYSTAL INFORMATION                          #
#####################################################################
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_special_details           ?

#####################################################################
#                      ABSORPTION CORRECTION                        #
#####################################################################
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al. (1968)'
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  0.952

#####################################################################
#                         DATA COLLECTION                           #
#####################################################################
_diffrn_ambient_temperature      295(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  'Philips PW 1100'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_standards_number         3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.02
_diffrn_reflns_number            7836
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         30.00
_reflns_number_total             7823
_reflns_number_gt                5202
_reflns_threshold_expression     I>2σ(I)

#####################################################################
#                       COMPUTING PROGRAMS                          #
#####################################################################
_computing_data_collection       'FEBO Software (Belletti, 1993)'
_computing_cell_refinement       FEBO
_computing_data_reduction        FEBO
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 2012) and SCHAKAL99 (Keller, 1999)'
_computing_publication_material  SHELX97-L

#####################################################################
#                     REFINEMENT INFORMATION                        #
#####################################################################
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based on F,
with F set to zero for negative F². The threshold expression of F² >
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not
relevant to the choice of reflections for refinement.  R-factors based on
F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0616P)²] 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         7823
_refine_ls_number_parameters     297
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.975
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_details ?
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.077

#####################################################################
#      ATOMIC TYPES, COORDINATES AND DISPLACEMENT PARAMETERS        #
#####################################################################
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn -0.6537 1.4246 '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'
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'

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 0.82167(3) -0.020056(19) 0.095283(18) 0.05034(9) Uani 1 1 d . . .
O1 O 0.6512(3) -0.0293(2) 0.1817(2) 0.0661(7) Uani 1 1 d . . .
O2 O 0.7469(4) -0.1698(3) 0.1986(3) 0.0802(8) Uani 1 1 d . . .
O3 O 0.7683(3) 0.1277(2) 0.05682(19) 0.0565(6) Uani 1 1 d . . .
O4 O 0.9426(3) 0.0956(2) -0.0192(2) 0.0580(6) Uani 1 1 d . . .
C1 C 0.6571(4) -0.1174(3) 0.2201(3) 0.0601(9) Uani 1 1 d . . .
C2 C 0.5573(4) -0.1528(3) 0.2913(3) 0.0561(8) Uani 1 1 d . . .
C3 C 0.5581(5) -0.2483(3) 0.3296(3) 0.0647(9) Uani 1 1 d . . .
H3 H 0.6236 -0.2886 0.3135 0.078 Uiso 1 1 calc R . .
C4 C 0.4625(5) -0.2862(4) 0.3926(3) 0.0705(10) Uani 1 1 d . . .
C5 C 0.3684(5) -0.2227(4) 0.4165(3) 0.0698(10) Uani 1 1 d . . .
H5 H 0.3052 -0.2462 0.4599 0.084 Uiso 1 1 calc R . .
C6 C 0.3651(4) -0.1259(4) 0.3782(3) 0.0609(9) Uani 1 1 d . . .
C7 C 0.4592(4) -0.0935(3) 0.3137(3) 0.0610(9) Uani 1 1 d . . .
H7 H 0.4565 -0.0305 0.2848 0.073 Uiso 1 1 calc R . .
C8 C 0.4635(8) -0.3942(5) 0.4353(5) 0.125(2) Uani 1 1 d . . .
H8A H 0.5418 -0.4214 0.4157 0.188 Uiso 1 1 calc R . .
H8B H 0.3646 -0.4635 0.4053 0.188 Uiso 1 1 calc R . .
H8C H 0.4847 -0.3653 0.5116 0.188 Uiso 1 1 calc R . .
C9 C 0.2587(5) -0.0617(4) 0.4031(4) 0.0811(12) Uani 1 1 d . . .
H9A H 0.2824 0.0106 0.3792 0.122 Uiso 1 1 calc R . .
H9B H 0.2715 -0.0351 0.4787 0.122 Uiso 1 1 calc R . .
H9C H 0.1540 -0.1194 0.3673 0.122 Uiso 1 1 calc R . .
C10 C 0.8567(4) 0.1539(3) -0.0028(3) 0.0459(7) Uani 1 1 d . . .
C11 C 0.8557(3) 0.2517(3) -0.0522(3) 0.0451(7) Uani 1 1 d . . .
C12 C 0.9550(4) 0.2840(3) -0.1152(2) 0.0504(7) Uani 1 1 d . . .
H12 H 1.0206 0.2427 -0.1276 0.060 Uiso 1 1 calc R . .
C13 C 0.9556(4) 0.3772(3) -0.1591(3) 0.0616(9) Uani 1 1 d . . .
C14 C 0.8557(5) 0.4355(3) -0.1425(3) 0.0638(9) Uani 1 1 d . . .
H14 H 0.8535 0.4957 -0.1749 0.077 Uiso 1 1 calc R . .
C15 C 0.7580(4) 0.4066(3) -0.0785(3) 0.0604(9) Uani 1 1 d . . .
C16 C 0.7577(4) 0.3130(3) -0.0351(3) 0.0485(7) Uani 1 1 d . . .
H16 H 0.6907 0.2908 0.0062 0.058 Uiso 1 1 calc R . .
C17 C 1.0616(6) 0.4110(5) -0.2295(4) 0.0924(14) Uani 1 1 d . . .
H17A H 1.1280 0.3658 -0.2287 0.139 Uiso 1 1 calc R . .
H17B H 1.1231 0.5001 -0.2029 0.139 Uiso 1 1 calc R . .
H17C H 1.0008 0.3883 -0.3012 0.139 Uiso 1 1 calc R . .
C18 C 0.6439(5) 0.4716(3) -0.0663(4) 0.0772(11) Uani 1 1 d . . .
H18A H 0.5992 0.4553 -0.0097 0.116 Uiso 1 1 calc R . .
H18B H 0.5637 0.4389 -0.1317 0.116 Uiso 1 1 calc R . .
H18C H 0.6977 0.5610 -0.0498 0.116 Uiso 1 1 calc R . .
C19 C 0.6921(4) -0.1793(3) -0.0407(3) 0.0769(12) Uani 1 1 d D A .
H19A H 0.7632 -0.2060 -0.0742 0.092 Uiso 1 1 calc R . .
H19B H 0.6333 -0.2474 -0.0177 0.092 Uiso 1 1 calc R . .
C20 C 0.5821(5) -0.1609(4) -0.1235(3) 0.0800(12) Uani 1 1 d D . .
H20A H 0.6397 -0.1014 -0.1548 0.096 Uiso 0.701(4) 1 calc PR A 1
H20B H 0.5159 -0.1268 -0.0903 0.096 Uiso 0.701(4) 1 calc PR A 1
H20C H 0.6263 -0.0743 -0.1229 0.096 Uiso 0.299(4) 1 calc PR A 2
H20D H 0.4867 -0.1731 -0.1032 0.096 Uiso 0.299(4) 1 calc PR A 2
C21A C 0.4817(7) -0.2910(6) -0.2123(4) 0.0808(17) Uani 0.701(4) 1 d PD A 1
H21A H 0.5475 -0.3220 -0.2487 0.097 Uiso 0.701(4) 1 calc PR A 1
H21B H 0.4302 -0.3520 -0.1801 0.097 Uiso 0.701(4) 1 calc PR A 1
C22A C 0.3629(9) -0.2766(8) -0.2918(5) 0.125(3) Uani 0.701(4) 1 d PD A 1
H22A H 0.3022 -0.3568 -0.3459 0.188 Uiso 0.701(4) 1 calc PR A 1
H22B H 0.4141 -0.2168 -0.3241 0.188 Uiso 0.701(4) 1 calc PR A 1
H22C H 0.2969 -0.2471 -0.2558 0.188 Uiso 0.701(4) 1 calc PR A 1
C21B C 0.5440(16) -0.2488(11) -0.2373(6) 0.0808(17) Uani 0.299(4) 1 d PD A 2
H21C H 0.5139 -0.2091 -0.2874 0.097 Uiso 0.299(4) 1 calc PR A 2
H21D H 0.6354 -0.2619 -0.2492 0.097 Uiso 0.299(4) 1 calc PR A 2
C22B C 0.414(2) -0.3762(11) -0.2582(12) 0.125(3) Uani 0.299(4) 1 d PD A 2
H22D H 0.3983 -0.4307 -0.3285 0.188 Uiso 0.299(4) 1 calc PR A 2
H22E H 0.3209 -0.3643 -0.2526 0.188 Uiso 0.299(4) 1 calc PR A 2
H22F H 0.4412 -0.4138 -0.2065 0.188 Uiso 0.299(4) 1 calc PR A 2
C23 C 1.0283(5) 0.0835(4) 0.2214(3) 0.0803(11) Uani 1 1 d D A .
H23A H 1.0717 0.0259 0.2395 0.096 Uiso 1 1 calc R . .
H23B H 1.1031 0.1424 0.1984 0.096 Uiso 1 1 calc R . .
C24 C 0.9958(8) 0.1550(6) 0.3185(4) 0.151(3) Uani 1 1 d D . .
H24A H 0.9263 0.1925 0.2951 0.182 Uiso 0.701(4) 1 calc PR A 1
H24B H 0.9425 0.0950 0.3510 0.182 Uiso 0.701(4) 1 calc PR A 1
H24C H 1.0583 0.1527 0.3820 0.182 Uiso 0.299(4) 1 calc PR A 2
H24D H 0.8884 0.1128 0.3159 0.182 Uiso 0.299(4) 1 calc PR A 2
C25A C 1.1330(9) 0.2560(8) 0.4013(6) 0.130(3) Uani 0.701(4) 1 d PD A 1
H25A H 1.1869 0.3165 0.3694 0.156 Uiso 0.701(4) 1 calc PR A 1
H25B H 1.2024 0.2190 0.4259 0.156 Uiso 0.701(4) 1 calc PR A 1
C26A C 1.0939(12) 0.3257(10) 0.4970(8) 0.183(6) Uani 0.701(4) 1 d PD A 1
H26A H 1.1867 0.3918 0.5460 0.275 Uiso 0.701(4) 1 calc PR A 1
H26B H 1.0466 0.2676 0.5319 0.275 Uiso 0.701(4) 1 calc PR A 1
H26C H 1.0239 0.3615 0.4733 0.275 Uiso 0.701(4) 1 calc PR A 1
C25B C 1.029(3) 0.2914(11) 0.3272(13) 0.130(3) Uani 0.299(4) 1 d PD A 2
H25C H 0.9619 0.2941 0.2659 0.156 Uiso 0.299(4) 1 calc PR A 2
H25D H 1.1347 0.3329 0.3262 0.156 Uiso 0.299(4) 1 calc PR A 2
C26B C 1.003(3) 0.3630(16) 0.4300(18) 0.183(6) Uani 0.299(4) 1 d PD A 2
H26D H 1.0065 0.4436 0.4268 0.275 Uiso 0.299(4) 1 calc PR A 2
H26E H 1.0826 0.3752 0.4904 0.275 Uiso 0.299(4) 1 calc PR A 2
H26F H 0.9043 0.3148 0.4370 0.275 Uiso 0.299(4) 1 calc PR A 2


#####################################################################
#                       MOLECULAR GEOMETRY                          #
#####################################################################
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 C19 2.105(4) . ?
Sn1 C23 2.127(4) . ?
Sn1 O3 2.141(2) . ?
Sn1 O1 2.141(2) . ?
Sn1 O4 2.480(2) . ?
Sn1 O2 2.509(3) . ?
O1 C1 1.289(4) . ?
O2 C1 1.251(4) . ?
O3 C10 1.274(4) . ?
O4 C10 1.254(3) . ?
C1 C2 1.493(5) . ?
C2 C3 1.360(4) . ?
C2 C7 1.380(5) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(6) . ?
C4 C8 1.532(5) . ?
C5 C6 1.378(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(5) . ?
C6 C9 1.497(5) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.476(4) . ?
C11 C16 1.384(4) . ?
C11 C12 1.394(4) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(5) . ?
C13 C17 1.521(5) . ?
C14 C15 1.386(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(4) . ?
C15 C18 1.543(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.512(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21B 1.529(8) . ?
C20 C21A 1.566(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C21A C22A 1.510(7) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C21B C22B 1.525(9) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C22B H22D 0.9600 . ?
C22B H22E 0.9600 . ?
C22B H22F 0.9600 . ?
C23 C24 1.513(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25A 1.484(7) . ?
C24 C25B 1.514(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C25A C26A 1.523(8) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C25B C26B 1.539(9) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?

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
C19 Sn1 C23 148.50(16) . . ?
C19 Sn1 O3 103.51(13) . . ?
C23 Sn1 O3 102.01(14) . . ?
C19 Sn1 O1 99.47(13) . . ?
C23 Sn1 O1 101.01(14) . . ?
O3 Sn1 O1 84.63(9) . . ?
C19 Sn1 O4 89.77(13) . . ?
C23 Sn1 O4 89.49(13) . . ?
O3 Sn1 O4 55.81(8) . . ?
O1 Sn1 O4 140.43(8) . . ?
C19 Sn1 O2 85.25(14) . . ?
C23 Sn1 O2 86.78(14) . . ?
O3 Sn1 O2 140.38(9) . . ?
O1 Sn1 O2 55.75(9) . . ?
O4 Sn1 O2 163.80(8) . . ?
C1 O1 Sn1 100.2(2) . . ?
C1 O2 Sn1 84.2(2) . . ?
C10 O3 Sn1 99.99(17) . . ?
C10 O4 Sn1 84.71(18) . . ?
O2 C1 O1 119.8(3) . . ?
O2 C1 C2 121.5(3) . . ?
O1 C1 C2 118.7(3) . . ?
C3 C2 C7 120.1(3) . . ?
C3 C2 C1 119.5(3) . . ?
C7 C2 C1 120.3(3) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C8 121.4(4) . . ?
C3 C4 C8 120.5(4) . . ?
C6 C5 C4 122.3(4) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C7 C6 C5 117.7(4) . . ?
C7 C6 C9 121.3(4) . . ?
C5 C6 C9 120.9(4) . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 O3 119.5(3) . . ?
O4 C10 C11 121.0(3) . . ?
O3 C10 C11 119.5(3) . . ?
C16 C11 C12 119.6(3) . . ?
C16 C11 C10 120.2(3) . . ?
C12 C11 C10 120.2(3) . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 C17 120.4(3) . . ?
C12 C13 C17 120.0(4) . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 C18 122.1(4) . . ?
C14 C15 C18 119.2(3) . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Sn1 115.7(2) . . ?
C20 C19 H19A 108.4 . . ?
Sn1 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
Sn1 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21B 115.0(6) . . ?
C19 C20 C21A 109.3(4) . . ?
C21B C20 C21A 30.6(5) . . ?
C19 C20 H20A 109.8 . . ?
C21B C20 H20A 80.0 . . ?
C21A C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C21B C20 H20B 128.0 . . ?
C21A C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C19 C20 H20C 108.5 . . ?
C21B C20 H20C 108.5 . . ?
C21A C20 H20C 134.5 . . ?
H20A C20 H20C 31.8 . . ?
H20B C20 H20C 79.5 . . ?
C19 C20 H20D 108.5 . . ?
C21B C20 H20D 108.5 . . ?
C21A C20 H20D 83.3 . . ?
H20A C20 H20D 131.8 . . ?
H20B C20 H20D 29.5 . . ?
H20C C20 H20D 107.5 . . ?
C22A C21A C20 110.2(5) . . ?
C22A C21A H21A 109.6 . . ?
C20 C21A H21A 109.6 . . ?
C22A C21A H21B 109.6 . . ?
C20 C21A H21B 109.6 . . ?
H21A C21A H21B 108.1 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C22B C21B C20 111.9(8) . . ?
C22B C21B H21C 109.2 . . ?
C20 C21B H21C 109.2 . . ?
C22B C21B H21D 109.2 . . ?
C20 C21B H21D 109.2 . . ?
H21C C21B H21D 107.9 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24 C23 Sn1 110.3(3) . . ?
C24 C23 H23A 109.6 . . ?
Sn1 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
Sn1 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25A C24 C23 115.7(5) . . ?
C25A C24 C25B 61.1(9) . . ?
C23 C24 C25B 113.3(7) . . ?
C25A C24 H24A 108.4 . . ?
C23 C24 H24A 108.4 . . ?
C25B C24 H24A 50.4 . . ?
C25A C24 H24B 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C25B C24 H24B 137.3 . . ?
H24A C24 H24B 107.4 . . ?
C25A C24 H24C 49.6 . . ?
C23 C24 H24C 108.9 . . ?
C25B C24 H24C 108.9 . . ?
H24A C24 H24C 142.4 . . ?
H24B C24 H24C 64.3 . . ?
C25A C24 H24D 134.5 . . ?
C23 C24 H24D 108.9 . . ?
C25B C24 H24D 108.9 . . ?
H24A C24 H24D 63.4 . . ?
H24B C24 H24D 46.2 . . ?
H24C C24 H24D 107.7 . . ?
C24 C25A C26A 113.6(6) . . ?
C24 C25A H25A 108.8 . . ?
C26A C25A H25A 108.8 . . ?
C24 C25A H25B 108.8 . . ?
C26A C25A H25B 108.8 . . ?
H25A C25A H25B 107.7 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24 C25B C26B 111.8(9) . . ?
C24 C25B H25C 109.3 . . ?
C26B C25B H25C 109.3 . . ?
C24 C25B H25D 109.3 . . ?
C26B C25B H25D 109.3 . . ?
H25C C25B H25D 107.9 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?

#####################################################################
#                  SHELXL-97 instruction file (.RES)                #
#              produced by the last cycles of refinement            #
#####################################################################
_iucr_refine_instruction_details 
;
TITL FS174 P-1
CELL   0.71073    9.566  11.892   13.438   104.257   99.468  109.702
ZERR         2     0.003    0.005    0.005  0.006   0.006    0.008
LATT  1
SFAC    C   H   O   SN
UNIT    52  72   8   2
SIZE  0.21 0.18 0.06
TEMP  22
MERG  2
OMIT  -2
OMIT  -1 1 12
L.S.  10
ACTA
BOND  $H
FMAP  2
PLAN  25
WGHT    0.061600
FVAR       0.90805   0.70071
SN1   4    0.821671   -0.020056    0.095283    11.00000    0.05894    0.04582 =
         0.06309    0.02653    0.02396    0.03112
O1    3    0.651224   -0.029278    0.181685    11.00000    0.08177    0.06453 =
         0.08830    0.04613    0.04911    0.04493
O2    3    0.746893   -0.169839    0.198562    11.00000    0.10169    0.08007 =
         0.10413    0.05355    0.05355    0.06126
O3    3    0.768314    0.127735    0.056818    11.00000    0.06468    0.05352 =
         0.08152    0.03895    0.03818    0.03881
O4    3    0.942613    0.095591   -0.019179    11.00000    0.06337    0.05529 =
         0.08366    0.03488    0.03514    0.04163
C1    1    0.657059   -0.117362    0.220078    11.00000    0.07038    0.05756 =
         0.06952    0.03418    0.03007    0.03115
C2    1    0.557304   -0.152755    0.291250    11.00000    0.05926    0.05320 =
         0.06495    0.02963    0.02151    0.02370
C3    1    0.558150   -0.248305    0.329636    11.00000    0.08244    0.05951 =
         0.06804    0.03135    0.02909    0.03555
AFIX  43
H3    2    0.623610   -0.288610    0.313468    11.00000   -1.20000
AFIX   0
C4    1    0.462480   -0.286198    0.392579    11.00000    0.08266    0.06919 =
         0.07290    0.04323    0.02586    0.02950
C5    1    0.368359   -0.222706    0.416491    11.00000    0.06944    0.07833 =
         0.06106    0.03274    0.02237    0.01907
AFIX  43
H5    2    0.305185   -0.246158    0.459860    11.00000   -1.20000
AFIX   0
C6    1    0.365109   -0.125949    0.378215    11.00000    0.05163    0.06358 =
         0.06096    0.01777    0.01024    0.01912
C7    1    0.459208   -0.093461    0.313686    11.00000    0.07559    0.05550 =
         0.06071    0.03161    0.01840    0.02749
AFIX  43
H7    2    0.456542   -0.030508    0.284776    11.00000   -1.20000
AFIX   0
C8    1    0.463491   -0.394172    0.435265    11.00000    0.16977    0.11583 =
         0.16650    0.11324    0.09448    0.07706
AFIX 137
H8A   2    0.541802   -0.421412    0.415714    11.00000   -1.50000
H8B   2    0.364637   -0.463492    0.405262    11.00000   -1.50000
H8C   2    0.484669   -0.365269    0.511565    11.00000   -1.50000
AFIX   0
C9    1    0.258704   -0.061733    0.403062    11.00000    0.06863    0.08981 =
         0.09335    0.02802    0.03123    0.03843
AFIX 137
H9A   2    0.282378    0.010555    0.379193    11.00000   -1.50000
H9B   2    0.271543   -0.035125    0.478658    11.00000   -1.50000
H9C   2    0.153955   -0.119448    0.367269    11.00000   -1.50000
AFIX   0
C10   1    0.856683    0.153883   -0.002828    11.00000    0.05130    0.03601 =
         0.05881    0.01597    0.02030    0.02447
C11   1    0.855726    0.251679   -0.052213    11.00000    0.04633    0.03369 =
         0.05920    0.01719    0.01377    0.01933
C12   1    0.954973    0.283984   -0.115211    11.00000    0.05888    0.04159 =
         0.05051    0.01209    0.01532    0.02157
AFIX  43
H12   2    1.020570    0.242654   -0.127560    11.00000   -1.20000
AFIX   0
C13   1    0.955615    0.377151   -0.159056    11.00000    0.07117    0.04972 =
         0.05779    0.02168    0.01532    0.01461
C14   1    0.855681    0.435462   -0.142458    11.00000    0.08485    0.04251 =
         0.06226    0.02341    0.00945    0.02326
AFIX  43
H14   2    0.853460    0.495728   -0.174879    11.00000   -1.20000
AFIX   0
C15   1    0.758014    0.406629   -0.078517    11.00000    0.06365    0.03747 =
         0.08334    0.02157    0.01040    0.02708
C16   1    0.757678    0.313033   -0.035126    11.00000    0.05074    0.03867 =
         0.05980    0.01556    0.00876    0.02521
AFIX  43
H16   2    0.690656    0.290771    0.006213    11.00000   -1.20000
AFIX   0
C17   1    1.061648    0.410976   -0.229461    11.00000    0.09518    0.09768 =
         0.08909    0.05388    0.03583    0.02200
AFIX 137
H17A  2    1.127976    0.365805   -0.228725    11.00000   -1.50000
H17B  2    1.123081    0.500145   -0.202930    11.00000   -1.50000
H17C  2    1.000804    0.388325   -0.301160    11.00000   -1.50000
AFIX   0
C18   1    0.643879    0.471595   -0.066267    11.00000    0.09693    0.05281 =
         0.08921    0.01223    0.02787    0.04474
AFIX 137
H18A  2    0.599216    0.455346   -0.009684    11.00000   -1.50000
H18B  2    0.563737    0.438865   -0.131743    11.00000   -1.50000
H18C  2    0.697680    0.560991   -0.049752    11.00000   -1.50000
AFIX   0
DFIX 1.54 0.01 C19 C20 C20 C21A C21A C22A C20 C21B C21B C22B
DFIX 2.53 0.01 C19 C21A C19 C21B C20 C22A C20 C22B
C19   1    0.692142   -0.179320   -0.040675    11.00000    0.06190    0.04692 =
         0.13058    0.02700    0.04530    0.02411
AFIX  23
H19A  2    0.763161   -0.205978   -0.074226    11.00000   -1.20000
H19B  2    0.633259   -0.247410   -0.017710    11.00000   -1.20000
AFIX   0
C20   1    0.582052   -0.160886   -0.123518    11.00000    0.06861    0.07605 =
         0.08426    0.00716    0.01682    0.03067
PART  1
AFIX  23
H20A  2    0.639698   -0.101435   -0.154827    21.00000   -1.20000
H20B  2    0.515884   -0.126813   -0.090300    21.00000   -1.20000
AFIX  23
PART  2
H20C  2    0.626320   -0.074265   -0.122888   -21.00000   -1.20000
H20D  2    0.486663   -0.173125   -0.103157   -21.00000   -1.20000
AFIX   0
PART  0
PART  1
C21A  1    0.481654   -0.290956   -0.212343    21.00000    0.08577    0.06493 =
         0.07881    0.01243    0.02472    0.02091
AFIX  23
H21A  2    0.547496   -0.321992   -0.248709    21.00000   -1.20000
H21B  2    0.430249   -0.352001   -0.180098    21.00000   -1.20000
AFIX   0
C22A  1    0.362897   -0.276582   -0.291756    21.00000    0.12477    0.13376 =
         0.08496    0.01283   -0.01021    0.04710
AFIX  33
H22A  2    0.302224   -0.356762   -0.345898    21.00000   -1.50000
H22B  2    0.414066   -0.216769   -0.324080    21.00000   -1.50000
H22C  2    0.296907   -0.247079   -0.255773    21.00000   -1.50000
AFIX   0
EADP C21A C21B
EADP C22A C22B
PART  2
C21B  1    0.543975   -0.248771   -0.237323   -21.00000    0.08577    0.06493 =
         0.07881    0.01243    0.02472    0.02091
AFIX  23
H21C  2    0.513936   -0.209116   -0.287352   -21.00000   -1.20000
H21D  2    0.635426   -0.261876   -0.249229   -21.00000   -1.20000
AFIX   0
C22B  1    0.414062   -0.376193   -0.258162   -21.00000    0.12477    0.13376 =
         0.08496    0.01283   -0.01021    0.04710
AFIX  33
H22D  2    0.398333   -0.430707   -0.328483   -21.00000   -1.50000
H22E  2    0.320882   -0.364297   -0.252650   -21.00000   -1.50000
H22F  2    0.441191   -0.413787   -0.206470   -21.00000   -1.50000
AFIX   0
PART  0
FREE C24 C26B
DFIX 1.54 0.01 C23 C24 C24 C25A C25A C26A C24 C25B C25B C26B
DFIX  2.53 .01 C23 C25A C23 C25B  C24 C26A C24 C26B
C23   1    1.028305    0.083461    0.221388    11.00000    0.08507    0.08297 =
         0.07195    0.02505    0.02200    0.03168
AFIX  23
H23A  2    1.071722    0.025898    0.239508    11.00000   -1.20000
H23B  2    1.103131    0.142411    0.198363    11.00000   -1.20000
AFIX   0
C24   1    0.995815    0.154999    0.318548    11.00000    0.14101    0.19062 =
         0.06997   -0.02269    0.02335    0.05087
PART  1
AFIX  23
H24A  2    0.926304    0.192542    0.295145    21.00000   -1.20000
H24B  2    0.942519    0.094992    0.351024    21.00000   -1.20000
AFIX  23
PART  2
H24C  2    1.058321    0.152720    0.382050   -21.00000   -1.20000
H24D  2    0.888364    0.112816    0.315892   -21.00000   -1.20000
AFIX   0
PART  0
EADP  C25A C25B
EADP  C26A C26B
PART  1
C25A  1    1.132951    0.256048    0.401318    21.00000    0.11052    0.14754 =
         0.12804    0.02632    0.01765    0.06529
AFIX  23
H25A  2    1.186870    0.316495    0.369426    21.00000   -1.20000
H25B  2    1.202371    0.218996    0.425880    21.00000   -1.20000
AFIX   0
C26A  1    1.093933    0.325664    0.496955    21.00000    0.11968    0.18505 =
         0.16552   -0.04431    0.03566    0.03768
AFIX  33
H26A  2    1.186690    0.391779    0.545972    21.00000   -1.50000
H26B  2    1.046622    0.267565    0.531900    21.00000   -1.50000
H26C  2    1.023888    0.361541    0.473291    21.00000   -1.50000
AFIX   0
PART  2
C25B  1    1.028769    0.291363    0.327154   -21.00000    0.11052    0.14754 =
         0.12804    0.02632    0.01765    0.06529
AFIX  23
H25C  2    0.961937    0.294102    0.265928   -21.00000   -1.20000
H25D  2    1.134694    0.332878    0.326178   -21.00000   -1.20000
AFIX   0
C26B  1    1.003119    0.362993    0.430000   -21.00000    0.11968    0.18505 =
         0.16552   -0.04431    0.03566    0.03768
AFIX  33
H26D  2    1.006508    0.443595    0.426783   -21.00000   -1.50000
H26E  2    1.082582    0.375216    0.490369   -21.00000   -1.50000
H26F  2    0.904267    0.314849    0.437002   -21.00000   -1.50000
PART  0
HKLF      4
 
REM  FS174 P-1
REM R1 =  0.0423 for   5202 Fo > 4sig(Fo)  and  0.0618 for all   7823 data
REM    297 parameters refined using     18 restraints
 
END  
     
WGHT      0.0619      0.0000 
REM Highest difference peak  1.240,  deepest hole -0.419,  1-sigma level  0.077
Q1    1   0.6047 -0.2470  0.0934  11.00000  0.05    1.24
Q2    1   1.0425  0.2141  0.0969  11.00000  0.05    1.17
Q3    1   0.7885 -0.0004  0.0270  11.00000  0.05    0.64
Q4    1   0.7466  0.5565 -0.0907  11.00000  0.05    0.60
Q5    1   0.8579 -0.0401  0.1671  11.00000  0.05    0.56
Q6    1   0.6815  0.2036  0.0919  11.00000  0.05    0.55
Q7    1   0.6784 -0.1691 -0.2820  11.00000  0.05    0.48
Q8    1   0.5294  0.0158 -0.0969  11.00000  0.05    0.48
Q9    1   0.5347  0.3360 -0.0837  11.00000  0.05    0.47
Q10   1   1.1002  0.5613 -0.0968  11.00000  0.05    0.46
Q11   1   0.8204 -0.2975 -0.0972  11.00000  0.05    0.45
Q12   1   0.9099  0.0110  0.1600  11.00000  0.05    0.42
Q13   1   0.9574  0.0659  0.0849  11.00000  0.05    0.42
Q14   1   0.6783 -0.1030  0.1029  11.00000  0.05    0.40
Q15   1   1.1180 -0.0582  0.2879  11.00000  0.05    0.39
Q16   1   1.2363  0.3802 -0.2815  11.00000  0.05    0.33
Q17   1   0.7023  0.5176  0.0000  11.00000  0.05    0.32
Q18   1   1.0960  0.2854 -0.2956  11.00000  0.05    0.31
Q19   1   0.4613 -0.4005 -0.2850  11.00000  0.05    0.30
Q20   1   0.6032  0.4825 -0.1066  11.00000  0.05    0.29
Q21   1   1.0323  0.1235  0.0756  11.00000  0.05    0.28
Q22   1   1.0458  0.3665  0.4342  11.00000  0.05    0.27
Q23   1   1.0260  0.2633  0.3374  11.00000  0.05    0.27
Q24   1   0.4608  0.3801 -0.0890  11.00000  0.05    0.27
Q25   1   0.7405 -0.1497  0.1362  11.00000  0.05    0.27
;
####################################################################### 
# 
# 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_FS169
_database_code_depnum_ccdc_archive 'CCDC 1003235'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-05-01 downloaded from the CCDC.
;

#####################################################################
#                     CHEMICAL INFORMATION                          #
#####################################################################
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H36 O4 Sn2'
_chemical_formula_sum            'C24 H36 O4 Sn2'
_chemical_formula_weight         625.91
_chemical_melting_point          ?
_chemical_compound_source        ?

#####################################################################
#                    UNIT CELL INFORMATION                          #
#####################################################################
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   12.041(3)
_cell_length_b                   11.466(3)
_cell_length_c                   20.435(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.367(4)
_cell_angle_gamma                90.00
_cell_volume                     2783.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3412
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      50.51

#####################################################################
#                      CRYSTAL INFORMATION                          #
#####################################################################
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_special_details           ?

#####################################################################
#                      ABSORPTION CORRECTION                        #
#####################################################################
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.886

#####################################################################
#                         DATA COLLECTION                           #
#####################################################################
_diffrn_ambient_temperature      294(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 APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25358
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.26
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.26
_reflns_number_total             5023
_reflns_number_gt                2975
_reflns_threshold_expression     I>2σ(I)

#####################################################################
#                       COMPUTING PROGRAMS                          #
#####################################################################
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_molecular_graphics    
;
ORTEP-3 for Windows (Farrugia, 2012) and SCHAKAL99 (Keller, 1999)
;
_computing_publication_material  SHELX97-L

#####################################################################
#                     REFINEMENT INFORMATION                        #
#####################################################################
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based on F,
with F set to zero for negative F². The threshold expression of F² >
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not
relevant to the choice of reflections for refinement.  R-factors based on
F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5023
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_details ?
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.084

#####################################################################
#      ATOMIC TYPES, COORDINATES AND DISPLACEMENT PARAMETERS        #
#####################################################################
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn -0.6537 1.4246 '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'
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'

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 0.08659(3) 0.28022(4) 0.519898(19) 0.05876(15) Uani 1 1 d . . .
Sn2 Sn 0.19308(3) 0.16243(4) 0.287219(18) 0.04925(13) Uani 1 1 d . . .
O1 O 0.2095(3) 0.1928(4) 0.44422(18) 0.0711(13) Uani 1 1 d . . .
O2 O 0.3227(3) 0.1613(4) 0.37169(17) 0.0594(11) Uani 1 1 d . . .
O3 O -0.0369(3) 0.3496(4) 0.57310(18) 0.0662(12) Uani 1 1 d . . .
O4 O 0.0541(3) 0.3261(4) 0.67535(19) 0.0663(12) Uani 1 1 d . . .
C1 C 0.3041(5) 0.1743(5) 0.4312(3) 0.0528(15) Uani 1 1 d . . .
C2 C 0.4046(4) 0.1646(5) 0.4838(2) 0.0478(14) Uani 1 1 d . . .
C3 C 0.3910(5) 0.1452(5) 0.5489(3) 0.0521(15) Uani 1 1 d . . .
H3 H 0.3187 0.1419 0.5594 0.063 Uiso 1 1 calc R . .
C4 C 0.4819(5) 0.1306(5) 0.5982(3) 0.0560(16) Uani 1 1 d . . .
C5 C 0.5872(5) 0.1373(5) 0.5814(3) 0.0599(17) Uani 1 1 d . . .
H5 H 0.6493 0.1291 0.6147 0.072 Uiso 1 1 calc R . .
C6 C 0.6053(5) 0.1557(5) 0.5173(3) 0.0617(17) Uani 1 1 d . . .
C7 C 0.5113(5) 0.1686(5) 0.4688(3) 0.0559(15) Uani 1 1 d . . .
H7 H 0.5209 0.1802 0.4250 0.067 Uiso 1 1 calc R . .
C8 C 0.4663(6) 0.1035(7) 0.6685(3) 0.097(2) Uani 1 1 d . . .
H8A H 0.5225 0.0486 0.6876 0.145 Uiso 1 1 calc R . .
H8B H 0.3928 0.0708 0.6683 0.145 Uiso 1 1 calc R . .
H8C H 0.4736 0.1739 0.6942 0.145 Uiso 1 1 calc R . .
C9 C 0.7219(5) 0.1600(7) 0.5021(3) 0.094(2) Uani 1 1 d . . .
H9A H 0.7731 0.1811 0.5414 0.142 Uiso 1 1 calc R . .
H9B H 0.7258 0.2168 0.4681 0.142 Uiso 1 1 calc R . .
H9C H 0.7419 0.0847 0.4871 0.142 Uiso 1 1 calc R . .
C10 C -0.0331(5) 0.3432(5) 0.6359(3) 0.0519(14) Uani 1 1 d . . .
C11 C -0.1442(4) 0.3572(4) 0.6588(2) 0.0411(13) Uani 1 1 d . . .
C12 C -0.2342(4) 0.4050(5) 0.6168(3) 0.0515(15) Uani 1 1 d . . .
H12 H -0.2251 0.4277 0.5743 0.062 Uiso 1 1 calc R . .
C13 C -0.3384(5) 0.4195(5) 0.6370(3) 0.0540(15) Uani 1 1 d . . .
C14 C -0.3503(5) 0.3818(5) 0.6995(3) 0.0620(17) Uani 1 1 d . . .
H14 H -0.4194 0.3904 0.7138 0.074 Uiso 1 1 calc R . .
C15 C -0.2617(5) 0.3312(6) 0.7416(3) 0.0648(17) Uani 1 1 d . . .
C16 C -0.1593(5) 0.3203(5) 0.7215(2) 0.0519(15) Uani 1 1 d . . .
H16 H -0.0992 0.2878 0.7501 0.062 Uiso 1 1 calc R . .
C17 C -0.4363(5) 0.4725(7) 0.5913(3) 0.092(2) Uani 1 1 d . . .
H17A H -0.4609 0.4198 0.5553 0.138 Uiso 1 1 calc R . .
H17B H -0.4134 0.5448 0.5740 0.138 Uiso 1 1 calc R . .
H17C H -0.4971 0.4865 0.6154 0.138 Uiso 1 1 calc R . .
C18 C -0.2789(7) 0.2917(9) 0.8103(3) 0.125(3) Uani 1 1 d . . .
H18A H -0.2399 0.2194 0.8210 0.187 Uiso 1 1 calc R . .
H18B H -0.3578 0.2808 0.8108 0.187 Uiso 1 1 calc R . .
H18C H -0.2498 0.3498 0.8423 0.187 Uiso 1 1 calc R . .
C19 C 0.0874(6) 0.1150(6) 0.5651(4) 0.089(2) Uani 1 1 d . . .
H19A H 0.0122 0.0950 0.5710 0.133 Uiso 1 1 calc R . .
H19B H 0.1354 0.1170 0.6075 0.133 Uiso 1 1 calc R . .
H19C H 0.1148 0.0578 0.5374 0.133 Uiso 1 1 calc R . .
C20 C 0.2136(5) 0.4051(6) 0.5446(3) 0.0751(19) Uani 1 1 d . . .
H20A H 0.2577 0.4103 0.5095 0.113 Uiso 1 1 calc R . .
H20B H 0.2611 0.3827 0.5850 0.113 Uiso 1 1 calc R . .
H20C H 0.1801 0.4796 0.5505 0.113 Uiso 1 1 calc R . .
C21 C -0.0235(5) 0.3049(7) 0.4302(3) 0.098(3) Uani 1 1 d . . .
H21A H -0.0991 0.3127 0.4389 0.147 Uiso 1 1 calc R . .
H21B H -0.0191 0.2391 0.4017 0.147 Uiso 1 1 calc R . .
H21C H -0.0026 0.3744 0.4089 0.147 Uiso 1 1 calc R . .
C22 C 0.0928(6) 0.0286(6) 0.3159(3) 0.088(2) Uani 1 1 d . . .
H22A H 0.0272 0.0617 0.3299 0.133 Uiso 1 1 calc R . .
H22B H 0.1350 -0.0143 0.3520 0.133 Uiso 1 1 calc R . .
H22C H 0.0702 -0.0228 0.2791 0.133 Uiso 1 1 calc R . .
C23 C 0.3116(5) 0.1116(8) 0.2275(3) 0.110(3) Uani 1 1 d . . .
H23A H 0.3048 0.0294 0.2188 0.164 Uiso 1 1 calc R . .
H23B H 0.3862 0.1286 0.2501 0.164 Uiso 1 1 calc R . .
H23C H 0.2980 0.1537 0.1863 0.164 Uiso 1 1 calc R . .
C24 C 0.1531(7) 0.3384(5) 0.2879(3) 0.095(3) Uani 1 1 d . . .
H24A H 0.0746 0.3488 0.2709 0.143 Uiso 1 1 calc R . .
H24B H 0.1972 0.3805 0.2607 0.143 Uiso 1 1 calc R . .
H24C H 0.1690 0.3675 0.3325 0.143 Uiso 1 1 calc R . .


#####################################################################
#                       MOLECULAR GEOMETRY                          #
#####################################################################
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 C20 2.096(6) . ?
Sn1 C21 2.100(6) . ?
Sn1 C19 2.107(7) . ?
Sn1 O3 2.134(4) . ?
Sn1 O1 2.517(4) . ?
Sn2 C24 2.075(6) . ?
Sn2 C22 2.094(6) . ?
Sn2 C23 2.106(6) . ?
Sn2 O2 2.130(3) . ?
O1 C1 1.229(6) . ?
O2 C1 1.280(6) . ?
O3 C10 1.278(6) . ?
O4 C10 1.231(6) . ?
C1 C2 1.487(7) . ?
C2 C7 1.370(7) . ?
C2 C3 1.384(7) . ?
C3 C4 1.372(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(8) . ?
C4 C8 1.510(8) . ?
C5 C6 1.379(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(7) . ?
C6 C9 1.486(8) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.496(7) . ?
C11 C12 1.382(7) . ?
C11 C16 1.389(7) . ?
C12 C13 1.394(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(8) . ?
C13 C17 1.508(7) . ?
C14 C15 1.383(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(7) . ?
C15 C18 1.521(8) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
C20 Sn1 C21 116.7(3) . . ?
C20 Sn1 C19 123.9(3) . . ?
C21 Sn1 C19 117.5(3) . . ?
C20 Sn1 O3 99.4(2) . . ?
C21 Sn1 O3 90.1(2) . . ?
C19 Sn1 O3 93.8(2) . . ?
C20 Sn1 O1 86.6(2) . . ?
C21 Sn1 O1 82.42(19) . . ?
C19 Sn1 O1 87.1(2) . . ?
O3 Sn1 O1 171.94(14) . . ?
C24 Sn2 C22 124.4(3) . . ?
C24 Sn2 C23 116.9(3) . . ?
C22 Sn2 C23 115.8(3) . . ?
C24 Sn2 O2 98.1(2) . . ?
C22 Sn2 O2 98.5(2) . . ?
C23 Sn2 O2 89.5(2) . . ?
C1 O1 Sn1 149.3(4) . . ?
C1 O2 Sn2 123.4(3) . . ?
C10 O3 Sn1 125.2(4) . . ?
O1 C1 O2 122.5(5) . . ?
O1 C1 C2 122.0(5) . . ?
O2 C1 C2 115.5(5) . . ?
C7 C2 C3 118.9(5) . . ?
C7 C2 C1 121.2(5) . . ?
C3 C2 C1 119.8(5) . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 118.1(5) . . ?
C5 C4 C8 120.9(6) . . ?
C3 C4 C8 121.0(6) . . ?
C4 C5 C6 122.9(5) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C7 117.3(6) . . ?
C5 C6 C9 120.3(6) . . ?
C7 C6 C9 122.4(6) . . ?
C2 C7 C6 121.5(5) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 O3 123.7(5) . . ?
O4 C10 C11 121.4(5) . . ?
O3 C10 C11 114.9(5) . . ?
C12 C11 C16 119.1(5) . . ?
C12 C11 C10 119.9(5) . . ?
C16 C11 C10 121.0(5) . . ?
C11 C12 C13 121.0(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 118.1(5) . . ?
C14 C13 C17 120.8(5) . . ?
C12 C13 C17 121.0(5) . . ?
C13 C14 C15 121.5(6) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 C18 121.0(6) . . ?
C14 C15 C18 119.5(6) . . ?
C15 C16 C11 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Sn1 C19 H19A 109.5 . . ?
Sn1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Sn1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Sn1 C20 H20A 109.5 . . ?
Sn1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Sn1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Sn1 C21 H21A 109.5 . . ?
Sn1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Sn1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Sn2 C22 H22A 109.5 . . ?
Sn2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Sn2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Sn2 C23 H23A 109.5 . . ?
Sn2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Sn2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Sn2 C24 H24A 109.5 . . ?
Sn2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Sn2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

#####################################################################
#                  SHELXL-97 instruction file (.RES)                #
#              produced by the last cycles of refinement            #
#####################################################################
_iucr_refine_instruction_details 
;
TITL FS169 P21/c
CELL 0.71073 12.041 11.466 20.435 90.00 99.367 90.00
ZERR     4    0.003  0.003  0.005  0.00  0.004  0.00
LATT  1
SYMM -X, 0.50000+Y, 0.50000-Z
SFAC    C   H   O   SN
UNIT    96  144  16   8
TEMP  21
SIZE  0.18 0.10 0.07
MERG  2
OMIT  -2
L.S.  10
FMAP  2
PLAN  25
BOND $H
ACTA
WGHT    0.035600
FVAR       0.09458
SN1   4    0.086586    0.280221    0.519898    11.00000    0.04399    0.08973 =
         0.04267   -0.00573    0.00742   -0.00154
SN2   4    0.193079    0.162435    0.287219    11.00000    0.04468    0.06068 =
         0.04254   -0.00071    0.00759   -0.00063
O1    3    0.209524    0.192759    0.444221    11.00000    0.04339    0.11968 =
         0.05062   -0.01017    0.00840    0.01077
O2    3    0.322673    0.161327    0.371694    11.00000    0.04683    0.09120 =
         0.03844   -0.00735    0.00218    0.00534
O3    3   -0.036903    0.349645    0.573096    11.00000    0.05650    0.10419 =
         0.04137    0.00023    0.01869    0.00992
O4    3    0.054053    0.326083    0.675354    11.00000    0.04365    0.09751 =
         0.05530   -0.00555    0.00118    0.00750
C1    1    0.304060    0.174314    0.431176    11.00000    0.04932    0.06173 =
         0.04596   -0.00392    0.00345    0.00063
C2    1    0.404571    0.164623    0.483835    11.00000    0.04456    0.05818 =
         0.03840   -0.01388   -0.00003    0.00448
C3    1    0.390957    0.145157    0.548921    11.00000    0.04285    0.05797 =
         0.05415    0.00026    0.00407    0.00685
AFIX  43
H3    2    0.318724    0.141899    0.559438    11.00000   -1.20000
AFIX   0
C4    1    0.481878    0.130575    0.598220    11.00000    0.06346    0.05289 =
         0.04815    0.00037   -0.00114    0.00276
C5    1    0.587244    0.137293    0.581436    11.00000    0.05686    0.06135 =
         0.05493   -0.00888   -0.01008    0.01431
AFIX  43
H5    2    0.649320    0.129055    0.614726    11.00000   -1.20000
AFIX   0
C6    1    0.605323    0.155743    0.517314    11.00000    0.04959    0.06782 =
         0.06262   -0.02229   -0.00612    0.00703
C7    1    0.511285    0.168588    0.468755    11.00000    0.05638    0.06082 =
         0.04986   -0.01268    0.00714   -0.00131
AFIX  43
H7    2    0.520868    0.180151    0.424975    11.00000   -1.20000
AFIX   0
C8    1    0.466283    0.103493    0.668465    11.00000    0.10154    0.13132 =
         0.05183    0.02054   -0.00560    0.00503
AFIX 137
H8A   2    0.522508    0.048564    0.687589    11.00000   -1.50000
H8B   2    0.392845    0.070764    0.668265    11.00000   -1.50000
H8C   2    0.473582    0.173933    0.694202    11.00000   -1.50000
AFIX   0
C9    1    0.721851    0.159970    0.502118    11.00000    0.04308    0.14290 =
         0.09545   -0.03082    0.00508   -0.00164
AFIX 137
H9A   2    0.773058    0.181096    0.541382    11.00000   -1.50000
H9B   2    0.725807    0.216816    0.468084    11.00000   -1.50000
H9C   2    0.741948    0.084727    0.487073    11.00000   -1.50000
AFIX   0
C10   1   -0.033124    0.343233    0.635852    11.00000    0.04767    0.05499 =
         0.05271   -0.00657    0.00734    0.00295
C11   1   -0.144170    0.357153    0.658826    11.00000    0.04239    0.04417 =
         0.03675   -0.00751    0.00617    0.00073
C12   1   -0.234214    0.404950    0.616766    11.00000    0.05039    0.06115 =
         0.04263    0.00062    0.00657   -0.00143
AFIX  43
H12   2   -0.225118    0.427725    0.574281    11.00000   -1.20000
AFIX   0
C13   1   -0.338425    0.419547    0.637030    11.00000    0.04873    0.05827 =
         0.05391   -0.00313    0.00494    0.00309
C14   1   -0.350273    0.381767    0.699542    11.00000    0.04742    0.08273 =
         0.05618   -0.00494    0.00916    0.00373
AFIX  43
H14   2   -0.419353    0.390444    0.713762    11.00000   -1.20000
AFIX   0
C15   1   -0.261742    0.331243    0.741598    11.00000    0.06212    0.09126 =
         0.04128    0.00370    0.00920    0.00296
C16   1   -0.159297    0.320276    0.721496    11.00000    0.04452    0.06653 =
         0.04282   -0.00209    0.00161    0.00802
AFIX  43
H16   2   -0.099232    0.287825    0.750064    11.00000   -1.20000
AFIX   0
C17   1   -0.436334    0.472474    0.591288    11.00000    0.05972    0.11105 =
         0.10280    0.03084    0.00529    0.02679
AFIX 137
H17A  2   -0.460887    0.419761    0.555342    11.00000   -1.50000
H17B  2   -0.413379    0.544825    0.573974    11.00000   -1.50000
H17C  2   -0.497076    0.486536    0.615423    11.00000   -1.50000
AFIX   0
C18   1   -0.278904    0.291667    0.810272    11.00000    0.08819    0.23037 =
         0.06279    0.03290    0.03136    0.01415
AFIX 137
H18A  2   -0.239914    0.219396    0.820993    11.00000   -1.50000
H18B  2   -0.357793    0.280804    0.810845    11.00000   -1.50000
H18C  2   -0.249838    0.349816    0.842332    11.00000   -1.50000
AFIX   0
C19   1    0.087374    0.114988    0.565102    11.00000    0.08349    0.08234 =
         0.10967   -0.01151    0.04177   -0.01279
AFIX 137
H19A  2    0.012240    0.094963    0.571036    11.00000   -1.50000
H19B  2    0.135395    0.116958    0.607473    11.00000   -1.50000
H19C  2    0.114846    0.057764    0.537390    11.00000   -1.50000
AFIX   0
C20   1    0.213550    0.405128    0.544559    11.00000    0.07621    0.08610 =
         0.06601    0.00670    0.02101   -0.01146
AFIX 137
H20A  2    0.257654    0.410298    0.509533    11.00000   -1.50000
H20B  2    0.261071    0.382722    0.584973    11.00000   -1.50000
H20C  2    0.180089    0.479585    0.550471    11.00000   -1.50000
AFIX   0
C21   1   -0.023496    0.304939    0.430169    11.00000    0.05720    0.18172 =
         0.05199   -0.02081    0.00023    0.03359
AFIX 137
H21A  2   -0.099112    0.312709    0.438896    11.00000   -1.50000
H21B  2   -0.019071    0.239058    0.401717    11.00000   -1.50000
H21C  2   -0.002637    0.374353    0.408868    11.00000   -1.50000
AFIX   0
C22   1    0.092792    0.028643    0.315943    11.00000    0.09133    0.08570 =
         0.08105    0.02468   -0.00796   -0.03159
AFIX 137
H22A  2    0.027227    0.061721    0.329891    11.00000   -1.50000
H22B  2    0.135012   -0.014317    0.351983    11.00000   -1.50000
H22C  2    0.070170   -0.022801    0.279120    11.00000   -1.50000
AFIX   0
C23   1    0.311635    0.111620    0.227453    11.00000    0.06210    0.21896 =
         0.05092    0.01175    0.01953    0.04753
AFIX 137
H23A  2    0.304824    0.029432    0.218757    11.00000   -1.50000
H23B  2    0.386152    0.128615    0.250064    11.00000   -1.50000
H23C  2    0.297962    0.153652    0.186297    11.00000   -1.50000
AFIX   0
C24   1    0.153107    0.338441    0.287935    11.00000    0.12655    0.05231 =
         0.09524    0.00807   -0.01758   -0.01537
AFIX 137
H24A  2    0.074596    0.348777    0.270926    11.00000   -1.50000
H24B  2    0.197238    0.380487    0.260669    11.00000   -1.50000
H24C  2    0.168998    0.367478    0.332543    11.00000   -1.50000
HKLF      4
 
REM  FS169 P21/c
REM R1 =  0.0335 for   2975 Fo > 4sig(Fo)  and  0.0876 for all   5023 data
REM    281 parameters refined using      0 restraints
 
END  
     
WGHT      0.0355      0.0000 
REM Highest difference peak  0.890,  deepest hole -0.390,  1-sigma level  0.084
Q1    1   0.2965  0.2112  0.5540  11.00000  0.05    0.89
Q2    1  -0.0244  0.3966  0.7547  11.00000  0.05    0.67
Q3    1   0.0843  0.0338  0.5092  11.00000  0.05    0.44
Q4    1   0.0946  0.3986  0.5251  11.00000  0.05    0.44
Q5    1   0.1170  0.2984  0.5312  11.00000  0.05    0.41
Q6    1   0.0569  0.2917  0.5137  11.00000  0.05    0.40
Q7    1   0.5204  0.2193  0.4227  11.00000  0.05    0.40
Q8    1   0.1444 -0.0742  0.3149  11.00000  0.05    0.38
Q9    1   0.1004  0.1141  0.5089  11.00000  0.05    0.38
Q10   1   0.5253  0.2205  0.3738  11.00000  0.05    0.36
Q11   1   0.1168  0.2752  0.4812  11.00000  0.05    0.35
Q12   1   0.2037  0.3622  0.2194  11.00000  0.05    0.35
Q13   1   0.1951  0.2818  0.2846  11.00000  0.05    0.34
Q14   1  -0.3687  0.2802  0.6766  11.00000  0.05    0.33
Q15   1  -0.0219  0.3377  0.2554  11.00000  0.05    0.33
Q16   1   0.0574  0.2429  0.3490  11.00000  0.05    0.32
Q17   1   0.1146  0.3603  0.2352  11.00000  0.05    0.32
Q18   1  -0.0329  0.2617  0.5464  11.00000  0.05    0.32
Q19   1   0.0532  0.2935  0.5613  11.00000  0.05    0.31
Q20   1   0.1238  0.2070  0.5137  11.00000  0.05    0.31
Q21   1   0.1672  0.0589  0.5525  11.00000  0.05    0.31
Q22   1   0.0386  0.3823  0.4734  11.00000  0.05    0.31
Q23   1   0.1973  0.4337  0.2967  11.00000  0.05    0.30
Q24   1  -0.1036  0.3399  0.5436  11.00000  0.05    0.30
Q25   1   0.2986  0.2262  0.2263  11.00000  0.05    0.30
;

