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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_SnNum2
_database_code_depnum_ccdc_archive 'CCDC 1501994'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-11-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMX01_I                   
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*2.00
RESPONSE: The alert was mainly due to there is q peak that not 
assigned toany element. However, when observed closely the 
electron density appears to be around phenyl ring and also near 
to the metal centres. Thus, such residual density is likely not from
 unaccounted atom types.
;
_vrf_PLAT097_I                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density
RESPONSE: The alert was mainly due to there is q peak that not 
assigned toany element. However, when observed closely the 
electron density appears to be around phenyl ring and also near 
to the metal centres. Thus, such residual density is likely not from
 unaccounted atom types.
;
_vrf_PLAT971_I                   
;
PROBLEM: Check Calcd Residual Density  1.95A From
RESPONSE: The alert was mainly due to there is q peak that not 
assigned toany element. However, when observed closely the 
electron density appears to be around phenyl ring and also near 
to the metal centres. Thus, such residual density is likely not from
 unaccounted atom types.
;
_vrf_PLAT306_I                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check 
RESPONSE: Hydrogen atoms of waters not located, see _refine_special_details
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Compound 7'
_chemical_name_common            'Compound 7'
_chemical_melting_point          269
_chemical_formula_moiety         'C36 H16 F24 O6 Sn2, 2(C16 H36 N)'
_chemical_formula_sum            'C68 H88 F24 N2 O6 Sn2'
_chemical_formula_weight         1722.78

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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'

_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'
'-y, x+1/2, z+1/4'
'y, -x+1/2, z+1/4'
'-x, y, z+1/2'
'x, -y, z+1/2'
'y+1/2, x, z+1/4'
'-y+1/2, -x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'y+1/2, -x+1, z+3/4'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
'y+1, x+1/2, z+3/4'
'-y+1, -x+1/2, z+3/4'

_cell_length_a                   20.2864(3)
_cell_length_b                   20.2864(3)
_cell_length_c                   36.4947(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15019.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    23319
_cell_measurement_theta_min      3.0515
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             6992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.600
_exptl_absorpt_coefficient_mu    0.774
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.654
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724 (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            55543
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.175
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8556
_reflns_number_gt                8380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.992
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.5000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0283
	          2theta: -19.7510
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.5000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0283
	          2theta: -19.7510

;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_orient_matrix_UB_11      0.0477
_diffrn_orient_matrix_UB_12      -0.0020
_diffrn_orient_matrix_UB_13      -0.0123
_diffrn_orient_matrix_UB_21      -0.0114
_diffrn_orient_matrix_UB_22      0.0127
_diffrn_orient_matrix_UB_23      -0.0462
_diffrn_orient_matrix_UB_31      0.0028
_diffrn_orient_matrix_UB_32      0.0264
_diffrn_orient_matrix_UB_33      0.0066
_diffrn_orient_matrix_type       d*Trek
_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       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1241P)²+477.2022P] 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_abs_structure_details 
;
 Flack x determined using 3886 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8556
_refine_ls_number_parameters     460
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2334
_refine_ls_wR_factor_gt          0.2323
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.44116(4) 0.03376(4) -0.00081(3) 0.0135(2) Uani 1 1 d . . . . .
C1 C 0.3726(6) 0.0362(7) -0.0459(4) 0.017(2) Uani 1 1 d . . . . .
C2 C 0.3232(7) -0.0098(7) -0.0526(4) 0.020(3) Uani 1 1 d . . . . .
H1 H 0.3189 -0.0470 -0.0370 0.024 Uiso 1 1 calc R U . . .
C3 C 0.2808(8) -0.0025(8) -0.0814(4) 0.026(3) Uani 1 1 d . . . . .
H2 H 0.2475 -0.0345 -0.0859 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2867(7) 0.0521(7) -0.1039(4) 0.022(3) Uani 1 1 d . . . . .
H3 H 0.2570 0.0576 -0.1238 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3357(7) 0.0988(7) -0.0977(4) 0.020(3) Uani 1 1 d . . . . .
H4 H 0.3392 0.1364 -0.1131 0.024 Uiso 1 1 calc R U . . .
C6 C 0.3795(6) 0.0900(6) -0.0688(4) 0.017(2) Uani 1 1 d . . . . .
C7 C 0.4371(7) 0.1375(7) -0.0604(4) 0.017(3) Uani 1 1 d . . . . .
O1 O 0.4712(5) 0.1230(4) -0.0288(3) 0.0196(19) Uani 1 1 d . . . . .
C8 C 0.4093(9) 0.2103(8) -0.0540(5) 0.036(4) Uani 1 1 d . . . . .
F1 F 0.3635(5) 0.2095(5) -0.0293(4) 0.051(3) Uani 1 1 d . . . . .
F2 F 0.3804(7) 0.2353(5) -0.0837(4) 0.062(4) Uani 1 1 d . . . . .
F3 F 0.4570(6) 0.2518(5) -0.0442(4) 0.054(3) Uani 1 1 d . . . . .
C9 C 0.4864(9) 0.1377(10) -0.0927(5) 0.037(4) Uani 1 1 d . . . . .
F4 F 0.5111(6) 0.0750(7) -0.0940(3) 0.051(3) Uani 1 1 d . . . . .
F5 F 0.5365(6) 0.1786(8) -0.0873(3) 0.059(4) Uani 1 1 d . . . . .
F6 F 0.4611(7) 0.1493(9) -0.1244(3) 0.070(5) Uani 1 1 d . . . . .
C10 C 0.4161(6) 0.0839(6) 0.0477(3) 0.013(2) Uani 1 1 d . . . . .
C11 C 0.4373(7) 0.1480(7) 0.0590(5) 0.024(3) Uani 1 1 d . . . . .
H5 H 0.4643 0.1734 0.0431 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4188(8) 0.1738(7) 0.0932(4) 0.027(3) Uani 1 1 d . . . . .
H6 H 0.4353 0.2153 0.1011 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3774(7) 0.1392(7) 0.1147(4) 0.026(3) Uani 1 1 d . . . . .
H7 H 0.3633 0.1581 0.1372 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3542(7) 0.0765(8) 0.1053(4) 0.022(3) Uani 1 1 d . . . . .
H8 H 0.3235 0.0538 0.1204 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3778(6) 0.0484(6) 0.0729(3) 0.013(2) Uani 1 1 d . . . . .
C16 C 0.3583(7) -0.0222(6) 0.0605(3) 0.015(2) Uani 1 1 d . . . . .
O2 O 0.3889(5) -0.0424(5) 0.0287(2) 0.0188(19) Uani 1 1 d . . . . .
C17 C 0.2831(8) -0.0271(8) 0.0527(5) 0.032(3) Uani 1 1 d . . . . .
F7 F 0.2655(5) 0.0207(5) 0.0290(3) 0.041(2) Uani 1 1 d . . . . .
F8 F 0.2456(5) -0.0176(8) 0.0825(4) 0.056(3) Uani 1 1 d . . . . .
F9 F 0.2656(5) -0.0829(6) 0.0368(4) 0.048(3) Uani 1 1 d . . . . .
C18 C 0.3777(9) -0.0729(8) 0.0905(4) 0.029(3) Uani 1 1 d . . . . .
F10 F 0.4416(6) -0.0674(6) 0.0982(3) 0.041(2) Uani 1 1 d . . . . .
F11 F 0.3659(7) -0.1348(5) 0.0805(3) 0.043(3) Uani 1 1 d . . . . .
F12 F 0.3449(6) -0.0653(5) 0.1225(3) 0.040(2) Uani 1 1 d . . . . .
N1 N 0.1488(5) 0.3667(5) 0.2402(3) 0.020(2) Uani 1 1 d . . . . .
C19 C 0.1979(7) 0.3620(7) 0.2087(4) 0.021(3) Uani 1 1 d . . . . .
H9 H 0.1939 0.4025 0.1937 0.025 Uiso 1 1 calc R U . . .
H10 H 0.2429 0.3615 0.2192 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1910(7) 0.3036(7) 0.1837(4) 0.027(3) Uani 1 1 d . . . . .
H11 H 0.1490 0.3069 0.1700 0.032 Uiso 1 1 calc R U . . .
H12 H 0.1896 0.2627 0.1985 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2483(8) 0.2996(9) 0.1567(5) 0.034(3) Uani 1 1 d . . . . .
H13 H 0.2393 0.2634 0.1391 0.040 Uiso 1 1 calc R U . . .
H14 H 0.2497 0.3412 0.1425 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3144(9) 0.2884(9) 0.1731(6) 0.041(4) Uani 1 1 d . . . . .
H15 H 0.3476 0.2867 0.1537 0.061 Uiso 1 1 calc R U . . .
H16 H 0.3248 0.3246 0.1900 0.061 Uiso 1 1 calc R U . . .
H17 H 0.3143 0.2467 0.1866 0.061 Uiso 1 1 calc R U . . .
C23 C 0.1574(7) 0.3077(8) 0.2662(5) 0.030(3) Uani 1 1 d . . . . .
H18 H 0.1322 0.3171 0.2889 0.036 Uiso 1 1 calc R U . . .
H19 H 0.1368 0.2687 0.2545 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2254(8) 0.2892(9) 0.2771(5) 0.037(4) Uani 1 1 d . . . . .
H20 H 0.2471 0.3267 0.2896 0.045 Uiso 1 1 calc R U . . .
H21 H 0.2516 0.2778 0.2551 0.045 Uiso 1 1 calc R U . . .
C25 C 0.2216(10) 0.2309(10) 0.3025(6) 0.046(5) Uani 1 1 d . . . . .
H22 H 0.2009 0.2451 0.3257 0.056 Uiso 1 1 calc R U . . .
H23 H 0.1928 0.1971 0.2913 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2868(9) 0.2004(10) 0.3108(7) 0.048(5) Uani 1 1 d . . . . .
H24 H 0.2805 0.1629 0.3274 0.072 Uiso 1 1 calc R U . . .
H25 H 0.3072 0.1850 0.2881 0.072 Uiso 1 1 calc R U . . .
H26 H 0.3154 0.2331 0.3225 0.072 Uiso 1 1 calc R U . . .
C27 C 0.1641(6) 0.4311(7) 0.2599(3) 0.019(3) Uani 1 1 d . . . . .
H27 H 0.2102 0.4290 0.2687 0.023 Uiso 1 1 calc R U . . .
H28 H 0.1616 0.4673 0.2418 0.023 Uiso 1 1 calc R U . . .
C28 C 0.1204(7) 0.4490(8) 0.2921(4) 0.027(3) Uani 1 1 d . . . . .
H29 H 0.0739 0.4520 0.2841 0.032 Uiso 1 1 calc R U . . .
H30 H 0.1237 0.4148 0.3114 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1430(7) 0.5144(9) 0.3070(4) 0.029(3) Uani 1 1 d . . . . .
H31 H 0.1460 0.5463 0.2865 0.035 Uiso 1 1 calc R U . . .
H32 H 0.1877 0.5092 0.3174 0.035 Uiso 1 1 calc R U . . .
C30 C 0.0975(10) 0.5430(11) 0.3365(5) 0.044(4) Uani 1 1 d . . . . .
H33 H 0.1150 0.5854 0.3449 0.067 Uiso 1 1 calc R U . . .
H34 H 0.0533 0.5495 0.3263 0.067 Uiso 1 1 calc R U . . .
H35 H 0.0950 0.5124 0.3572 0.067 Uiso 1 1 calc R U . . .
C31 C 0.0782(6) 0.3632(7) 0.2276(4) 0.024(3) Uani 1 1 d . . . . .
H36 H 0.0495 0.3608 0.2495 0.029 Uiso 1 1 calc R U . . .
H37 H 0.0722 0.3218 0.2137 0.029 Uiso 1 1 calc R U . . .
C32 C 0.0549(7) 0.4213(7) 0.2035(4) 0.024(3) Uani 1 1 d . . . . .
H38 H 0.0520 0.4617 0.2186 0.029 Uiso 1 1 calc R U . . .
H39 H 0.0874 0.4292 0.1838 0.029 Uiso 1 1 calc R U . . .
C33 C -0.0123(8) 0.4062(9) 0.1867(5) 0.033(4) Uani 1 1 d . . . . .
H40 H -0.0072 0.3693 0.1693 0.040 Uiso 1 1 calc R U . . .
H41 H -0.0269 0.4452 0.1726 0.040 Uiso 1 1 calc R U . . .
C34 C -0.0664(8) 0.3883(11) 0.2142(6) 0.046(5) Uani 1 1 d . . . . .
H42 H -0.1076 0.3795 0.2011 0.069 Uiso 1 1 calc R U . . .
H43 H -0.0532 0.3489 0.2279 0.069 Uiso 1 1 calc R U . . .
H44 H -0.0730 0.4251 0.2313 0.069 Uiso 1 1 calc R U . . .
O3 O 0.5885(5) 0.1707(5) 0.0005(3) 0.0259(19) 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
Sn1 C10 2.104(11) . ?
Sn1 C1 2.155(13) . ?
Sn1 O2 2.162(9) . ?
Sn1 O1 2.166(9) . ?
Sn1 Sn1 2.7522(14) 2_655 ?
C1 C6 1.382(19) . ?
C1 C2 1.392(18) . ?
C2 C3 1.36(2) . ?
C2 H1 0.9500 . ?
C3 C4 1.38(2) . ?
C3 H2 0.9500 . ?
C4 C5 1.39(2) . ?
C4 H3 0.9500 . ?
C5 C6 1.392(18) . ?
C5 H4 0.9500 . ?
C6 C7 1.545(18) . ?
C7 O1 1.377(16) . ?
C7 C9 1.54(2) . ?
C7 C8 1.60(2) . ?
C8 F1 1.29(2) . ?
C8 F3 1.33(2) . ?
C8 F2 1.33(2) . ?
C9 F6 1.29(2) . ?
C9 F5 1.33(2) . ?
C9 F4 1.37(2) . ?
C10 C15 1.402(16) . ?
C10 C11 1.430(18) . ?
C11 C12 1.41(2) . ?
C11 H5 0.9500 . ?
C12 C13 1.35(2) . ?
C12 H6 0.9500 . ?
C13 C14 1.40(2) . ?
C13 H7 0.9500 . ?
C14 C15 1.396(17) . ?
C14 H8 0.9500 . ?
C15 C16 1.553(17) . ?
C16 O2 1.376(14) . ?
C16 C18 1.553(19) . ?
C16 C17 1.56(2) . ?
C17 F9 1.32(2) . ?
C17 F8 1.34(2) . ?
C17 F7 1.35(2) . ?
C18 F11 1.329(18) . ?
C18 F10 1.33(2) . ?
C18 F12 1.355(18) . ?
N1 C31 1.505(16) . ?
N1 C27 1.523(17) . ?
N1 C19 1.523(17) . ?
N1 C23 1.540(17) . ?
C19 C20 1.503(19) . ?
C19 H9 0.9900 . ?
C19 H10 0.9900 . ?
C20 C21 1.53(2) . ?
C20 H11 0.9900 . ?
C20 H12 0.9900 . ?
C21 C22 1.49(2) . ?
C21 H13 0.9900 . ?
C21 H14 0.9900 . ?
C22 H15 0.9800 . ?
C22 H16 0.9800 . ?
C22 H17 0.9800 . ?
C23 C24 1.48(2) . ?
C23 H18 0.9900 . ?
C23 H19 0.9900 . ?
C24 C25 1.50(2) . ?
C24 H20 0.9900 . ?
C24 H21 0.9900 . ?
C25 C26 1.49(3) . ?
C25 H22 0.9900 . ?
C25 H23 0.9900 . ?
C26 H24 0.9800 . ?
C26 H25 0.9800 . ?
C26 H26 0.9800 . ?
C27 C28 1.516(19) . ?
C27 H27 0.9900 . ?
C27 H28 0.9900 . ?
C28 C29 1.50(2) . ?
C28 H29 0.9900 . ?
C28 H30 0.9900 . ?
C29 C30 1.53(2) . ?
C29 H31 0.9900 . ?
C29 H32 0.9900 . ?
C30 H33 0.9800 . ?
C30 H34 0.9800 . ?
C30 H35 0.9800 . ?
C31 C32 1.55(2) . ?
C31 H36 0.9900 . ?
C31 H37 0.9900 . ?
C32 C33 1.527(19) . ?
C32 H38 0.9900 . ?
C32 H39 0.9900 . ?
C33 C34 1.53(3) . ?
C33 H40 0.9900 . ?
C33 H41 0.9900 . ?
C34 H42 0.9800 . ?
C34 H43 0.9800 . ?
C34 H44 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
C10 Sn1 C1 118.4(5) . . ?
C10 Sn1 O2 78.8(4) . . ?
C1 Sn1 O2 94.6(4) . . ?
C10 Sn1 O1 93.5(4) . . ?
C1 Sn1 O1 78.6(4) . . ?
O2 Sn1 O1 166.0(4) . . ?
C10 Sn1 Sn1 116.7(3) . 2_655 ?
C1 Sn1 Sn1 124.9(4) . 2_655 ?
O2 Sn1 Sn1 94.0(3) . 2_655 ?
O1 Sn1 Sn1 99.9(3) . 2_655 ?
C6 C1 C2 119.8(12) . . ?
C6 C1 Sn1 114.4(9) . . ?
C2 C1 Sn1 125.7(10) . . ?
C3 C2 C1 121.1(14) . . ?
C3 C2 H1 119.5 . . ?
C1 C2 H1 119.5 . . ?
C2 C3 C4 119.3(14) . . ?
C2 C3 H2 120.4 . . ?
C4 C3 H2 120.3 . . ?
C3 C4 C5 120.7(13) . . ?
C3 C4 H3 119.7 . . ?
C5 C4 H3 119.7 . . ?
C4 C5 C6 119.5(13) . . ?
C4 C5 H4 120.3 . . ?
C6 C5 H4 120.3 . . ?
C1 C6 C5 119.6(12) . . ?
C1 C6 C7 116.8(11) . . ?
C5 C6 C7 123.6(12) . . ?
O1 C7 C9 108.4(12) . . ?
O1 C7 C6 114.2(11) . . ?
C9 C7 C6 109.9(12) . . ?
O1 C7 C8 104.6(11) . . ?
C9 C7 C8 109.8(13) . . ?
C6 C7 C8 109.7(12) . . ?
C7 O1 Sn1 115.7(8) . . ?
F1 C8 F3 109.9(15) . . ?
F1 C8 F2 104.8(16) . . ?
F3 C8 F2 107.3(15) . . ?
F1 C8 C7 110.2(14) . . ?
F3 C8 C7 111.5(14) . . ?
F2 C8 C7 112.8(14) . . ?
F6 C9 F5 109.0(14) . . ?
F6 C9 F4 106.6(17) . . ?
F5 C9 F4 107.7(16) . . ?
F6 C9 C7 115.4(16) . . ?
F5 C9 C7 112.5(15) . . ?
F4 C9 C7 105.1(13) . . ?
C15 C10 C11 116.4(12) . . ?
C15 C10 Sn1 116.0(8) . . ?
C11 C10 Sn1 127.4(10) . . ?
C12 C11 C10 120.9(14) . . ?
C12 C11 H5 119.5 . . ?
C10 C11 H5 119.5 . . ?
C13 C12 C11 119.3(14) . . ?
C13 C12 H6 120.3 . . ?
C11 C12 H6 120.3 . . ?
C12 C13 C14 122.6(13) . . ?
C12 C13 H7 118.7 . . ?
C14 C13 H7 118.7 . . ?
C15 C14 C13 117.7(13) . . ?
C15 C14 H8 121.1 . . ?
C13 C14 H8 121.1 . . ?
C14 C15 C10 122.4(12) . . ?
C14 C15 C16 122.4(11) . . ?
C10 C15 C16 115.0(10) . . ?
O2 C16 C18 106.4(11) . . ?
O2 C16 C15 114.0(10) . . ?
C18 C16 C15 109.9(11) . . ?
O2 C16 C17 105.6(11) . . ?
C18 C16 C17 109.6(12) . . ?
C15 C16 C17 111.2(11) . . ?
C16 O2 Sn1 115.4(8) . . ?
F9 C17 F8 109.1(15) . . ?
F9 C17 F7 105.4(14) . . ?
F8 C17 F7 105.5(14) . . ?
F9 C17 C16 113.5(13) . . ?
F8 C17 C16 113.4(13) . . ?
F7 C17 C16 109.3(13) . . ?
F11 C18 F10 108.2(15) . . ?
F11 C18 F12 104.8(12) . . ?
F10 C18 F12 106.6(13) . . ?
F11 C18 C16 112.9(12) . . ?
F10 C18 C16 110.0(12) . . ?
F12 C18 C16 114.1(13) . . ?
C31 N1 C27 112.3(10) . . ?
C31 N1 C19 112.9(11) . . ?
C27 N1 C19 106.1(9) . . ?
C31 N1 C23 105.0(10) . . ?
C27 N1 C23 110.6(11) . . ?
C19 N1 C23 110.1(11) . . ?
C20 C19 N1 116.5(11) . . ?
C20 C19 H9 108.2 . . ?
N1 C19 H9 108.2 . . ?
C20 C19 H10 108.2 . . ?
N1 C19 H10 108.2 . . ?
H9 C19 H10 107.3 . . ?
C19 C20 C21 111.3(12) . . ?
C19 C20 H11 109.4 . . ?
C21 C20 H11 109.4 . . ?
C19 C20 H12 109.4 . . ?
C21 C20 H12 109.4 . . ?
H11 C20 H12 108.0 . . ?
C22 C21 C20 115.6(15) . . ?
C22 C21 H13 108.4 . . ?
C20 C21 H13 108.4 . . ?
C22 C21 H14 108.4 . . ?
C20 C21 H14 108.4 . . ?
H13 C21 H14 107.4 . . ?
C21 C22 H15 109.5 . . ?
C21 C22 H16 109.5 . . ?
H15 C22 H16 109.5 . . ?
C21 C22 H17 109.5 . . ?
H15 C22 H17 109.5 . . ?
H16 C22 H17 109.5 . . ?
C24 C23 N1 117.8(12) . . ?
C24 C23 H18 107.9 . . ?
N1 C23 H18 107.9 . . ?
C24 C23 H19 107.9 . . ?
N1 C23 H19 107.9 . . ?
H18 C23 H19 107.2 . . ?
C23 C24 C25 108.4(14) . . ?
C23 C24 H20 110.0 . . ?
C25 C24 H20 110.0 . . ?
C23 C24 H21 110.0 . . ?
C25 C24 H21 110.0 . . ?
H20 C24 H21 108.4 . . ?
C26 C25 C24 114.1(16) . . ?
C26 C25 H22 108.7 . . ?
C24 C25 H22 108.7 . . ?
C26 C25 H23 108.7 . . ?
C24 C25 H23 108.7 . . ?
H22 C25 H23 107.6 . . ?
C25 C26 H24 109.5 . . ?
C25 C26 H25 109.5 . . ?
H24 C26 H25 109.5 . . ?
C25 C26 H26 109.5 . . ?
H24 C26 H26 109.5 . . ?
H25 C26 H26 109.5 . . ?
C28 C27 N1 117.0(11) . . ?
C28 C27 H27 108.1 . . ?
N1 C27 H27 108.1 . . ?
C28 C27 H28 108.1 . . ?
N1 C27 H28 108.1 . . ?
H27 C27 H28 107.3 . . ?
C29 C28 C27 108.3(12) . . ?
C29 C28 H29 110.0 . . ?
C27 C28 H29 110.0 . . ?
C29 C28 H30 110.0 . . ?
C27 C28 H30 110.0 . . ?
H29 C28 H30 108.4 . . ?
C28 C29 C30 113.8(14) . . ?
C28 C29 H31 108.8 . . ?
C30 C29 H31 108.8 . . ?
C28 C29 H32 108.8 . . ?
C30 C29 H32 108.8 . . ?
H31 C29 H32 107.7 . . ?
C29 C30 H33 109.5 . . ?
C29 C30 H34 109.5 . . ?
H33 C30 H34 109.5 . . ?
C29 C30 H35 109.5 . . ?
H33 C30 H35 109.5 . . ?
H34 C30 H35 109.5 . . ?
N1 C31 C32 115.3(11) . . ?
N1 C31 H36 108.4 . . ?
C32 C31 H36 108.4 . . ?
N1 C31 H37 108.4 . . ?
C32 C31 H37 108.4 . . ?
H36 C31 H37 107.5 . . ?
C33 C32 C31 110.5(13) . . ?
C33 C32 H38 109.6 . . ?
C31 C32 H38 109.6 . . ?
C33 C32 H39 109.6 . . ?
C31 C32 H39 109.6 . . ?
H38 C32 H39 108.1 . . ?
C32 C33 C34 115.2(14) . . ?
C32 C33 H40 108.5 . . ?
C34 C33 H40 108.5 . . ?
C32 C33 H41 108.5 . . ?
C34 C33 H41 108.5 . . ?
H40 C33 H41 107.5 . . ?
C33 C34 H42 109.5 . . ?
C33 C34 H43 109.5 . . ?
H42 C34 H43 109.5 . . ?
C33 C34 H44 109.5 . . ?
H42 C34 H44 109.5 . . ?
H43 C34 H44 109.5 . . ?

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
C6 C1 C2 C3 -1(2) . . . . ?
Sn1 C1 C2 C3 177.8(10) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C2 C1 C6 C5 2(2) . . . . ?
Sn1 C1 C6 C5 -176.6(10) . . . . ?
C2 C1 C6 C7 -177.7(12) . . . . ?
Sn1 C1 C6 C7 3.7(15) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C4 C5 C6 C7 177.7(12) . . . . ?
C1 C6 C7 O1 -5.4(18) . . . . ?
C5 C6 C7 O1 174.8(12) . . . . ?
C1 C6 C7 C9 116.6(14) . . . . ?
C5 C6 C7 C9 -63.1(18) . . . . ?
C1 C6 C7 C8 -122.6(14) . . . . ?
C5 C6 C7 C8 57.7(17) . . . . ?
C9 C7 O1 Sn1 -118.4(11) . . . . ?
C6 C7 O1 Sn1 4.4(15) . . . . ?
C8 C7 O1 Sn1 124.5(10) . . . . ?
O1 C7 C8 F1 -69.8(15) . . . . ?
C9 C7 C8 F1 174.1(13) . . . . ?
C6 C7 C8 F1 53.2(16) . . . . ?
O1 C7 C8 F3 52.6(17) . . . . ?
C9 C7 C8 F3 -63.5(18) . . . . ?
C6 C7 C8 F3 175.6(13) . . . . ?
O1 C7 C8 F2 173.5(14) . . . . ?
C9 C7 C8 F2 57.3(19) . . . . ?
C6 C7 C8 F2 -63.6(18) . . . . ?
O1 C7 C9 F6 178.5(15) . . . . ?
C6 C7 C9 F6 53(2) . . . . ?
C8 C7 C9 F6 -67.7(19) . . . . ?
O1 C7 C9 F5 -55.5(19) . . . . ?
C6 C7 C9 F5 179.0(14) . . . . ?
C8 C7 C9 F5 58.2(19) . . . . ?
O1 C7 C9 F4 61.4(15) . . . . ?
C6 C7 C9 F4 -64.1(15) . . . . ?
C8 C7 C9 F4 175.1(12) . . . . ?
C15 C10 C11 C12 -2(2) . . . . ?
Sn1 C10 C11 C12 -176.9(11) . . . . ?
C10 C11 C12 C13 -4(2) . . . . ?
C11 C12 C13 C14 3(2) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C13 C14 C15 C10 -8.6(19) . . . . ?
C13 C14 C15 C16 177.0(12) . . . . ?
C11 C10 C15 C14 7.9(19) . . . . ?
Sn1 C10 C15 C14 -176.2(10) . . . . ?
C11 C10 C15 C16 -177.4(11) . . . . ?
Sn1 C10 C15 C16 -1.5(14) . . . . ?
C14 C15 C16 O2 -177.2(12) . . . . ?
C10 C15 C16 O2 8.1(16) . . . . ?
C14 C15 C16 C18 -57.9(16) . . . . ?
C10 C15 C16 C18 127.4(12) . . . . ?
C14 C15 C16 C17 63.7(16) . . . . ?
C10 C15 C16 C17 -111.1(13) . . . . ?
C18 C16 O2 Sn1 -131.9(9) . . . . ?
C15 C16 O2 Sn1 -10.7(13) . . . . ?
C17 C16 O2 Sn1 111.6(10) . . . . ?
O2 C16 C17 F9 46.4(17) . . . . ?
C18 C16 C17 F9 -67.8(17) . . . . ?
C15 C16 C17 F9 170.4(13) . . . . ?
O2 C16 C17 F8 171.5(13) . . . . ?
C18 C16 C17 F8 57.3(17) . . . . ?
C15 C16 C17 F8 -64.4(17) . . . . ?
O2 C16 C17 F7 -71.0(14) . . . . ?
C18 C16 C17 F7 174.8(12) . . . . ?
C15 C16 C17 F7 53.1(15) . . . . ?
O2 C16 C18 F11 -52.4(17) . . . . ?
C15 C16 C18 F11 -176.2(12) . . . . ?
C17 C16 C18 F11 61.3(17) . . . . ?
O2 C16 C18 F10 68.5(15) . . . . ?
C15 C16 C18 F10 -55.3(15) . . . . ?
C17 C16 C18 F10 -177.8(12) . . . . ?
O2 C16 C18 F12 -171.8(12) . . . . ?
C15 C16 C18 F12 64.3(16) . . . . ?
C17 C16 C18 F12 -58.2(16) . . . . ?
C31 N1 C19 C20 -54.0(15) . . . . ?
C27 N1 C19 C20 -177.3(12) . . . . ?
C23 N1 C19 C20 62.9(15) . . . . ?
N1 C19 C20 C21 -172.3(12) . . . . ?
C19 C20 C21 C22 64.2(19) . . . . ?
C31 N1 C23 C24 167.2(15) . . . . ?
C27 N1 C23 C24 -71.4(18) . . . . ?
C19 N1 C23 C24 45.5(19) . . . . ?
N1 C23 C24 C25 179.8(16) . . . . ?
C23 C24 C25 C26 171(2) . . . . ?
C31 N1 C27 C28 54.4(16) . . . . ?
C19 N1 C27 C28 178.2(12) . . . . ?
C23 N1 C27 C28 -62.5(15) . . . . ?
N1 C27 C28 C29 -178.8(12) . . . . ?
C27 C28 C29 C30 172.4(14) . . . . ?
C27 N1 C31 C32 54.6(15) . . . . ?
C19 N1 C31 C32 -65.3(15) . . . . ?
C23 N1 C31 C32 174.8(12) . . . . ?
N1 C31 C32 C33 169.5(12) . . . . ?
C31 C32 C33 C34 55.3(18) . . . . ?

_refine_diff_density_max         14.440
_refine_diff_density_min         -1.912
_refine_diff_density_rms         0.283


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone/hexane'
