# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_lhd525_0m_a_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1990095'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_audit_creation_date             2017-10-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H18 F36 K2 O9 Sn'
_chemical_formula_sum            'C27 H18 F36 K2 O9 Sn'
_chemical_formula_weight         1367.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   10.869(2)
_cell_length_b                   18.441(4)
_cell_length_c                   21.954(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4400.4(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5858
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.309
_cell_measurement_theta_min      2.159
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_correction_T_min  0.5105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0517 before and 0.0457 after correction. The Ratio of minimum to maximum transmission is 0.9063. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20285
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4236
_reflns_number_total             5458
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+16.0022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.7500 0.2500 0.62713(2) 0.00999(8) Uani 1 2 d S T P . .
K1 K 0.42324(7) 0.24977(5) 0.62182(4) 0.01909(16) Uani 1 1 d . . . . .
F12 F 0.8391(2) 0.29537(12) 0.48464(9) 0.0191(5) Uani 1 1 d . . . . .
F1 F 0.6611(2) 0.42223(12) 0.66400(10) 0.0219(5) Uani 1 1 d . . . . .
F10 F 0.8847(2) 0.40497(13) 0.45894(10) 0.0248(6) Uani 1 1 d . . . . .
F7 F 0.8606(3) 0.48009(13) 0.63577(11) 0.0293(6) Uani 1 1 d . . . . .
F13 F 0.8307(2) 0.37634(13) 0.73490(10) 0.0254(6) Uani 1 1 d . . . . .
F6 F 0.6425(3) 0.35352(13) 0.45465(10) 0.0280(6) Uani 1 1 d . . . . .
F2 F 0.6155(3) 0.50162(13) 0.59574(12) 0.0277(6) Uani 1 1 d . . . . .
F9 F 1.0047(2) 0.45687(13) 0.57367(13) 0.0318(6) Uani 1 1 d . . . . .
F3 F 0.4930(2) 0.41310(13) 0.61527(12) 0.0289(6) Uani 1 1 d . . . . .
O3 O 0.8627(3) 0.22616(15) 0.69874(11) 0.0151(6) Uani 1 1 d . . . . .
F11 F 1.0076(2) 0.34176(13) 0.51438(10) 0.0244(5) Uani 1 1 d . . . . .
F4 F 0.4952(3) 0.40495(15) 0.50183(12) 0.0345(7) Uani 1 1 d . . . . .
F5 F 0.6554(3) 0.46631(14) 0.47736(12) 0.0338(7) Uani 1 1 d . . . . .
F8 F 0.8436(3) 0.51135(13) 0.54192(12) 0.0326(7) Uani 1 1 d . . . . .
O1 O 0.6381(2) 0.31168(13) 0.57352(11) 0.0118(5) Uani 1 1 d . . . . .
F14 F 0.8875(3) 0.34500(16) 0.82449(11) 0.0443(8) Uani 1 1 d . . . . .
F17 F 0.8743(3) 0.12731(15) 0.78728(12) 0.0376(7) Uani 1 1 d . . . . .
F18 F 0.8398(4) 0.2044(2) 0.85853(12) 0.0611(11) Uani 1 1 d . . . . .
F16 F 1.0059(3) 0.20806(17) 0.80747(14) 0.0485(8) Uani 1 1 d . . . . .
O2 O 0.8620(2) 0.33665(14) 0.60927(10) 0.0125(5) Uani 1 1 d . . . . .
F15 F 1.0026(3) 0.32425(15) 0.74740(13) 0.0350(7) Uani 1 1 d . . . . .
O4 O 0.2500 0.2500 0.52941(18) 0.0327(10) Uani 1 2 d S T P . .
O5 O 0.2502(3) 0.15734(16) 0.66790(14) 0.0290(7) Uani 1 1 d . . . . .
C8 C 0.8257(4) 0.2483(3) 0.75572(15) 0.0204(8) Uani 1 1 d . . . . .
C5 C 0.8250(4) 0.3838(2) 0.56448(17) 0.0154(8) Uani 1 1 d . . . . .
C2 C 0.6748(4) 0.3814(2) 0.56033(17) 0.0147(8) Uani 1 1 d . . . . .
C1 C 0.6118(4) 0.4308(2) 0.60945(18) 0.0185(8) Uani 1 1 d . . . . .
C4 C 0.8887(4) 0.3566(2) 0.50442(17) 0.0170(8) Uani 1 1 d . . . . .
C6 C 0.8829(4) 0.4593(2) 0.57915(18) 0.0200(9) Uani 1 1 d . . . . .
C9 C 0.8850(5) 0.1961(3) 0.80317(18) 0.0295(11) Uani 1 1 d . . . . .
C7 C 0.8859(4) 0.3243(3) 0.76628(17) 0.0255(10) Uani 1 1 d . . . . .
C3 C 0.6184(4) 0.4018(2) 0.49758(19) 0.0231(9) Uani 1 1 d . . . . .
C10 C 0.2500 0.2500 0.4742(3) 0.0259(13) Uani 1 2 d S T P . .
C11 C 0.2294(6) 0.1826(3) 0.4388(3) 0.0471(15) Uani 1 1 d . . . . .
H11A H 0.2243 0.1412 0.4667 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.2979 0.1753 0.4105 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.1524 0.1867 0.4159 0.071 Uiso 1 1 calc GR . . . .
C12 C 0.2477(5) 0.0997(3) 0.6941(2) 0.0318(10) Uani 1 1 d . . . . .
C13 C 0.2665(6) 0.0304(3) 0.6609(4) 0.067(2) Uani 1 1 d . . . . .
H13A H 0.2698 0.0399 0.6170 0.101 Uiso 1 1 calc GR . . . .
H13B H 0.1980 -0.0026 0.6697 0.101 Uiso 1 1 calc GR . . . .
H13C H 0.3439 0.0081 0.6740 0.101 Uiso 1 1 calc GR . . . .
C14 C 0.2271(7) 0.0957(5) 0.7604(3) 0.087(3) Uani 1 1 d . . . . .
H14A H 0.2259 0.1448 0.7774 0.131 Uiso 1 1 calc GR . . . .
H14B H 0.2936 0.0678 0.7794 0.131 Uiso 1 1 calc GR . . . .
H14C H 0.1481 0.0719 0.7684 0.131 Uiso 1 1 calc GR . . . .


_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 K1 3.5535(10) 2_655 ?
Sn1 K1 3.5535(10) . ?
Sn1 O3 2.041(3) . ?
Sn1 O3 2.041(3) 2_655 ?
Sn1 O1 2.039(2) 2_655 ?
Sn1 O1 2.039(2) . ?
Sn1 O2 2.047(3) . ?
Sn1 O2 2.047(3) 2_655 ?
K1 K1 3.7660(17) 2 ?
K1 F3 3.109(3) . ?
K1 O3 2.909(3) 2_655 ?
K1 F11 2.996(3) 2_655 ?
K1 O1 2.808(3) . ?
K1 O2 2.840(3) 2_655 ?
K1 F15 3.180(3) 2_655 ?
K1 O4 2.768(3) . ?
K1 O5 2.741(3) 2 ?
K1 O5 2.732(3) . ?
F12 C4 1.324(5) . ?
F1 C1 1.321(5) . ?
F10 C4 1.340(4) . ?
F7 C6 1.323(4) . ?
F13 C7 1.325(5) . ?
F6 C3 1.322(5) . ?
F2 C1 1.341(4) . ?
F9 C6 1.330(5) . ?
F3 C1 1.338(5) . ?
O3 K1 2.909(3) 2_655 ?
O3 C8 1.376(4) . ?
F11 K1 2.996(3) 2_655 ?
F11 C4 1.340(5) . ?
F4 C3 1.344(5) . ?
F5 C3 1.332(5) . ?
F8 C6 1.331(5) . ?
O1 C2 1.377(5) . ?
F14 C7 1.334(4) . ?
F17 C9 1.321(6) . ?
F18 C9 1.319(5) . ?
F16 C9 1.336(6) . ?
O2 K1 2.840(3) 2_655 ?
O2 C5 1.373(4) . ?
F15 K1 3.180(3) 2_655 ?
F15 C7 1.335(5) . ?
O4 K1 2.768(3) 2 ?
O4 C10 1.213(7) . ?
O5 K1 2.741(3) 2 ?
O5 C12 1.209(5) . ?
C8 C8 1.648(8) 2_655 ?
C8 C9 1.557(6) . ?
C8 C7 1.564(6) . ?
C5 C2 1.635(5) . ?
C5 C4 1.571(5) . ?
C5 C6 1.560(6) . ?
C2 C1 1.569(5) . ?
C2 C3 1.554(5) . ?
C10 C11 1.483(6) 2 ?
C10 C11 1.483(6) . ?
C12 C13 1.486(8) . ?
C12 C14 1.474(8) . ?

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
K1 Sn1 K1 176.24(3) 2_655 . ?
O3 Sn1 K1 128.68(8) 2_655 2_655 ?
O3 Sn1 K1 128.68(8) . . ?
O3 Sn1 K1 54.94(8) 2_655 . ?
O3 Sn1 K1 54.94(8) . 2_655 ?
O3 Sn1 O3 79.25(15) . 2_655 ?
O3 Sn1 O2 87.63(10) 2_655 2_655 ?
O3 Sn1 O2 109.66(10) . 2_655 ?
O3 Sn1 O2 87.62(10) . . ?
O3 Sn1 O2 109.66(10) 2_655 . ?
O1 Sn1 K1 125.19(7) . 2_655 ?
O1 Sn1 K1 52.10(7) . . ?
O1 Sn1 K1 52.10(7) 2_655 2_655 ?
O1 Sn1 K1 125.19(7) 2_655 . ?
O1 Sn1 O3 157.33(10) 2_655 2_655 ?
O1 Sn1 O3 88.08(10) . 2_655 ?
O1 Sn1 O3 88.08(10) 2_655 . ?
O1 Sn1 O3 157.33(10) . . ?
O1 Sn1 O1 109.49(14) . 2_655 ?
O1 Sn1 O2 88.29(10) 2_655 . ?
O1 Sn1 O2 78.97(10) . . ?
O1 Sn1 O2 78.97(10) 2_655 2_655 ?
O1 Sn1 O2 88.29(10) . 2_655 ?
O2 Sn1 K1 53.00(7) . 2_655 ?
O2 Sn1 K1 53.00(7) 2_655 . ?
O2 Sn1 K1 126.10(7) . . ?
O2 Sn1 K1 126.10(7) 2_655 2_655 ?
O2 Sn1 O2 157.91(13) . 2_655 ?
Sn1 K1 K1 178.109(16) . 2 ?
F3 K1 Sn1 75.92(5) . . ?
F3 K1 K1 103.98(6) . 2 ?
F3 K1 F15 113.21(8) . 2_655 ?
O3 K1 Sn1 35.06(5) 2_655 . ?
O3 K1 K1 143.08(5) 2_655 2 ?
O3 K1 F3 71.58(7) 2_655 . ?
O3 K1 F11 110.03(7) 2_655 2_655 ?
O3 K1 F15 50.17(7) 2_655 2_655 ?
F11 K1 Sn1 77.05(5) 2_655 . ?
F11 K1 K1 104.60(5) 2_655 2 ?
F11 K1 F3 116.63(7) 2_655 . ?
F11 K1 F15 112.16(8) 2_655 2_655 ?
O1 K1 Sn1 34.96(5) . . ?
O1 K1 K1 146.20(6) . 2 ?
O1 K1 F3 52.11(7) . . ?
O1 K1 O3 59.46(7) . 2_655 ?
O1 K1 F11 73.93(7) . 2_655 ?
O1 K1 O2 60.51(7) . 2_655 ?
O1 K1 F15 106.92(7) . 2_655 ?
O2 K1 Sn1 35.15(5) 2_655 . ?
O2 K1 K1 145.41(7) 2_655 2 ?
O2 K1 F3 109.80(7) 2_655 . ?
O2 K1 O3 58.97(7) 2_655 2_655 ?
O2 K1 F11 53.23(7) 2_655 2_655 ?
O2 K1 F15 68.59(7) 2_655 2_655 ?
F15 K1 Sn1 73.67(5) 2_655 . ?
F15 K1 K1 104.74(5) 2_655 2 ?
O4 K1 Sn1 134.75(6) . . ?
O4 K1 K1 47.13(6) . 2 ?
O4 K1 F3 97.50(6) . . ?
O4 K1 O3 165.78(8) . 2_655 ?
O4 K1 F11 66.07(7) . 2_655 ?
O4 K1 O1 106.77(8) . . ?
O4 K1 O2 119.27(7) . 2_655 ?
O4 K1 F15 143.95(7) . 2_655 ?
O5 K1 Sn1 132.57(7) . . ?
O5 K1 Sn1 132.42(7) 2 . ?
O5 K1 K1 46.43(7) 2 2 ?
O5 K1 K1 46.61(7) . 2 ?
O5 K1 F3 142.11(9) . . ?
O5 K1 F3 65.12(8) 2 . ?
O5 K1 O3 103.91(9) 2 2_655 ?
O5 K1 O3 115.51(9) . 2_655 ?
O5 K1 F11 96.47(9) . 2_655 ?
O5 K1 F11 144.60(9) 2 2_655 ?
O5 K1 O1 165.04(9) . . ?
O5 K1 O1 117.22(9) 2 . ?
O5 K1 O2 104.57(9) . 2_655 ?
O5 K1 O2 162.17(9) 2 2_655 ?
O5 K1 F15 97.04(9) 2 2_655 ?
O5 K1 F15 65.52(8) . 2_655 ?
O5 K1 O4 78.56(8) 2 . ?
O5 K1 O4 78.70(8) . . ?
O5 K1 O5 77.27(11) . 2 ?
C1 F3 K1 118.4(2) . . ?
Sn1 O3 K1 90.00(9) . 2_655 ?
C8 O3 Sn1 117.5(2) . . ?
C8 O3 K1 135.8(2) . 2_655 ?
C4 F11 K1 119.0(2) . 2_655 ?
Sn1 O1 K1 92.94(9) . . ?
C2 O1 Sn1 118.0(2) . . ?
C2 O1 K1 134.4(2) . . ?
Sn1 O2 K1 91.85(9) . 2_655 ?
C5 O2 Sn1 117.2(2) . . ?
C5 O2 K1 131.7(2) . 2_655 ?
C7 F15 K1 120.7(2) . 2_655 ?
K1 O4 K1 85.73(12) 2 . ?
C10 O4 K1 137.13(6) . 2 ?
C10 O4 K1 137.14(6) . . ?
K1 O5 K1 86.96(8) . 2 ?
C12 O5 K1 137.7(3) . . ?
C12 O5 K1 135.2(3) . 2 ?
O3 C8 C8 107.7(2) . 2_655 ?
O3 C8 C9 107.7(4) . . ?
O3 C8 C7 106.2(3) . . ?
C9 C8 C8 115.9(4) . 2_655 ?
C9 C8 C7 106.4(3) . . ?
C7 C8 C8 112.5(5) . 2_655 ?
O2 C5 C2 108.4(3) . . ?
O2 C5 C4 105.6(3) . . ?
O2 C5 C6 107.4(3) . . ?
C4 C5 C2 112.6(3) . . ?
C6 C5 C2 116.0(3) . . ?
C6 C5 C4 106.3(3) . . ?
O1 C2 C5 107.6(3) . . ?
O1 C2 C1 105.7(3) . . ?
O1 C2 C3 107.3(3) . . ?
C1 C2 C5 112.5(3) . . ?
C3 C2 C5 115.9(3) . . ?
C3 C2 C1 107.3(3) . . ?
F1 C1 F2 107.9(3) . . ?
F1 C1 F3 106.0(3) . . ?
F1 C1 C2 112.1(3) . . ?
F2 C1 C2 113.4(3) . . ?
F3 C1 F2 106.7(3) . . ?
F3 C1 C2 110.2(3) . . ?
F12 C4 F10 108.1(3) . . ?
F12 C4 F11 105.8(3) . . ?
F12 C4 C5 111.6(3) . . ?
F10 C4 F11 106.8(3) . . ?
F10 C4 C5 113.5(3) . . ?
F11 C4 C5 110.7(3) . . ?
F7 C6 F9 106.1(4) . . ?
F7 C6 F8 108.0(3) . . ?
F7 C6 C5 112.3(3) . . ?
F9 C6 F8 106.7(3) . . ?
F9 C6 C5 110.7(3) . . ?
F8 C6 C5 112.8(3) . . ?
F17 C9 F16 105.3(4) . . ?
F17 C9 C8 112.4(3) . . ?
F18 C9 F17 108.7(4) . . ?
F18 C9 F16 106.4(4) . . ?
F18 C9 C8 113.0(4) . . ?
F16 C9 C8 110.6(4) . . ?
F13 C7 F14 107.3(4) . . ?
F13 C7 F15 105.6(4) . . ?
F13 C7 C8 112.5(3) . . ?
F14 C7 F15 106.6(4) . . ?
F14 C7 C8 113.8(4) . . ?
F15 C7 C8 110.5(4) . . ?
F6 C3 F4 106.0(4) . . ?
F6 C3 F5 107.7(3) . . ?
F6 C3 C2 113.1(3) . . ?
F4 C3 C2 110.0(3) . . ?
F5 C3 F4 106.5(3) . . ?
F5 C3 C2 113.1(4) . . ?
O4 C10 C11 121.6(3) . . ?
O4 C10 C11 121.6(3) . 2 ?
C11 C10 C11 116.9(6) . 2 ?
O5 C12 C13 121.3(5) . . ?
O5 C12 C14 121.1(6) . . ?
C14 C12 C13 117.6(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lhd568_0m_a_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1990099'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_audit_creation_date             2018-06-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 F24 O4 Sn, 2(C20 H40 K O10), 2(C4 H8 O)'
_chemical_formula_sum            'C60 H96 F24 K2 O26 Sn'
_chemical_formula_weight         1886.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.5254(11)
_cell_length_b                   10.7470(4)
_cell_length_c                   28.7368(15)
_cell_angle_alpha                90
_cell_angle_beta                 114.007(2)
_cell_angle_gamma                90
_cell_volume                     7765.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3755
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.597
_cell_measurement_theta_min      2.373
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0524 before and 0.0486 after correction. The Ratio of minimum to maximum transmission is 0.9324. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         1.620
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6116
_reflns_number_total             7963
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+4.8090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C11(H11A,H11B), C24(H24A,H24B), C16(H16A,H16B), C25(H25A,
 H25B), C28(H28A,H28B), C22(H22A,H22B), C26(H26A,H26B), C20(H20A,H20B),
 C19(H19A,H19B), C17(H17A,H17B), C12(H12A,H12B), C18(H18A,H18B), C23(H23A,H23B),
  C21(H21A,H21B), C29(H29A,H29B), C30(H30A,H30B), C14(H14A,H14B), C15(H15A,
 H15B), C13(H13A,H13B), C9(H9A,H9B), C8(H8A,H8B), C10(H10A,H10B), C7(H7A,H7B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.500000 0.60937(2) 0.250000 0.01203(7) Uani 1 2 d S T P . .
K1 K 0.31120(2) 1.00540(5) 0.40646(2) 0.01258(13) Uani 1 1 d . . . . .
F10 F 0.52163(6) 0.29214(14) 0.30194(5) 0.0180(4) Uani 1 1 d . . . . .
F11 F 0.58115(6) 0.33515(15) 0.37556(6) 0.0227(4) Uani 1 1 d . . . . .
F12 F 0.50883(6) 0.24549(14) 0.36933(5) 0.0194(4) Uani 1 1 d . . . . .
F5 F 0.42286(6) 0.25235(14) 0.28097(5) 0.0209(4) Uani 1 1 d . . . . .
F4 F 0.35575(6) 0.37081(15) 0.26580(6) 0.0241(4) Uani 1 1 d . . . . .
F6 F 0.40504(6) 0.32097(15) 0.34294(5) 0.0220(4) Uani 1 1 d . . . . .
F1 F 0.36555(6) 0.60464(16) 0.26822(6) 0.0273(4) Uani 1 1 d . . . . .
F2 F 0.43896(6) 0.68912(14) 0.31617(6) 0.0223(4) Uani 1 1 d . . . . .
O2 O 0.44335(6) 0.48262(16) 0.25520(6) 0.0123(4) Uani 1 1 d . . . . .
F9 F 0.48137(7) 0.43086(16) 0.41903(5) 0.0269(4) Uani 1 1 d . . . . .
F7 F 0.50015(6) 0.61777(15) 0.40537(5) 0.0264(4) Uani 1 1 d . . . . .
F8 F 0.56185(6) 0.48155(16) 0.43441(5) 0.0281(4) Uani 1 1 d . . . . .
O1 O 0.53227(7) 0.54693(16) 0.33131(6) 0.0129(4) Uani 1 1 d . . . . .
F3 F 0.39694(7) 0.57180(16) 0.34906(6) 0.0301(4) Uani 1 1 d . . . . .
O10 O 0.32193(7) 0.95190(17) 0.50627(6) 0.0152(4) Uani 1 1 d . . . . .
O3 O 0.31566(7) 1.25838(17) 0.43766(6) 0.0157(4) Uani 1 1 d . . . . .
O4 O 0.26384(7) 1.18800(17) 0.33285(6) 0.0154(4) Uani 1 1 d . . . . .
O11 O 0.38011(7) 0.81225(17) 0.46002(6) 0.0170(4) Uani 1 1 d . . . . .
O9 O 0.22860(7) 1.07955(17) 0.43790(6) 0.0157(4) Uani 1 1 d . . . . .
O7 O 0.41383(7) 1.12146(18) 0.47129(6) 0.0188(4) Uani 1 1 d . . . . .
O8 O 0.20506(7) 0.91929(17) 0.35247(6) 0.0170(4) Uani 1 1 d . . . . .
O12 O 0.27768(7) 0.72209(18) 0.39770(6) 0.0199(4) Uani 1 1 d . . . . .
O5 O 0.30209(7) 0.96086(18) 0.30470(6) 0.0183(4) Uani 1 1 d . . . . .
O6 O 0.40170(7) 1.03620(17) 0.37417(6) 0.0170(4) Uani 1 1 d . . . . .
C27 C 0.17695(10) 1.0246(3) 0.41188(10) 0.0179(6) Uani 1 1 d . . . . .
H27A H 0.149213 1.079898 0.414135 0.021 Uiso 1 1 calc R . . . .
H27B H 0.175207 0.943575 0.427500 0.021 Uiso 1 1 calc R . . . .
O13 O 0.63768(9) -0.0442(3) 0.34856(10) 0.0541(7) Uani 1 1 d . . . . .
C11 C 0.34635(11) 0.9714(3) 0.29095(10) 0.0231(7) Uani 1 1 d . . . . .
H11A H 0.348100 1.056590 0.278603 0.028 Uiso 1 1 calc R . . . .
H11B H 0.342464 0.911874 0.263362 0.028 Uiso 1 1 calc R . . . .
C24 C 0.35372(11) 0.8465(3) 0.53039(10) 0.0170(6) Uani 1 1 d . . . . .
H24A H 0.331877 0.769931 0.520879 0.020 Uiso 1 1 calc R . . . .
H24B H 0.368149 0.855984 0.567866 0.020 Uiso 1 1 calc R . . . .
C6 C 0.52810(10) 0.3332(3) 0.34767(9) 0.0161(6) Uani 1 1 d . . . . .
C16 C 0.36617(11) 1.3181(3) 0.45506(10) 0.0208(7) Uani 1 1 d . . . . .
H16A H 0.364910 1.399313 0.470767 0.025 Uiso 1 1 calc R . . . .
H16B H 0.376431 1.332512 0.426236 0.025 Uiso 1 1 calc R . . . .
C25 C 0.27544(11) 0.9612(3) 0.51604(10) 0.0176(6) Uani 1 1 d . . . . .
H25A H 0.285200 0.963016 0.553214 0.021 Uiso 1 1 calc R . . . .
H25B H 0.252037 0.888612 0.501459 0.021 Uiso 1 1 calc R . . . .
C28 C 0.16822(10) 1.0068(3) 0.35715(9) 0.0180(6) Uani 1 1 d . . . . .
H28A H 0.131488 0.976945 0.337435 0.022 Uiso 1 1 calc R . . . .
H28B H 0.172328 1.087688 0.342657 0.022 Uiso 1 1 calc R . . . .
C22 C 0.36887(11) 0.6838(3) 0.44728(10) 0.0214(7) Uani 1 1 d . . . . .
H22A H 0.358205 0.642718 0.472523 0.026 Uiso 1 1 calc R . . . .
H22B H 0.401026 0.641465 0.447788 0.026 Uiso 1 1 calc R . . . .
C1 C 0.40679(11) 0.3523(3) 0.29834(9) 0.0170(6) Uani 1 1 d . . . . .
C26 C 0.24704(11) 1.0794(3) 0.49187(9) 0.0191(7) Uani 1 1 d . . . . .
H26A H 0.216335 1.091277 0.501011 0.023 Uiso 1 1 calc R . . . .
H26B H 0.271489 1.150640 0.505885 0.023 Uiso 1 1 calc R . . . .
C20 C 0.25621(11) 1.0303(3) 0.27226(9) 0.0181(6) Uani 1 1 d . . . . .
H20A H 0.224606 0.998956 0.276818 0.022 Uiso 1 1 calc R . . . .
H20B H 0.250293 1.016129 0.236307 0.022 Uiso 1 1 calc R . . . .
C19 C 0.26164(11) 1.1680(3) 0.28304(9) 0.0183(6) Uani 1 1 d . . . . .
H19A H 0.294459 1.199743 0.280942 0.022 Uiso 1 1 calc R . . . .
H19B H 0.230864 1.212814 0.257595 0.022 Uiso 1 1 calc R . . . .
C17 C 0.27309(11) 1.3264(3) 0.40014(9) 0.0179(6) Uani 1 1 d . . . . .
H17A H 0.276737 1.415364 0.409879 0.022 Uiso 1 1 calc R . . . .
H17B H 0.238979 1.296338 0.399880 0.022 Uiso 1 1 calc R . . . .
C12 C 0.39613(11) 0.9434(3) 0.33734(10) 0.0214(7) Uani 1 1 d . . . . .
H12A H 0.393538 0.860172 0.350925 0.026 Uiso 1 1 calc R . . . .
H12B H 0.427360 0.944063 0.328531 0.026 Uiso 1 1 calc R . . . .
C18 C 0.27120(11) 1.3149(2) 0.34723(9) 0.0168(6) Uani 1 1 d . . . . .
H18A H 0.241506 1.365179 0.323093 0.020 Uiso 1 1 calc R . . . .
H18B H 0.304810 1.345815 0.346608 0.020 Uiso 1 1 calc R . . . .
C23 C 0.39824(10) 0.8375(3) 0.51340(9) 0.0184(6) Uani 1 1 d . . . . .
H23A H 0.418357 0.916699 0.521272 0.022 Uiso 1 1 calc R . . . .
H23B H 0.422826 0.770533 0.532822 0.022 Uiso 1 1 calc R . . . .
C2 C 0.44142(10) 0.4684(2) 0.30152(9) 0.0112(6) Uani 1 1 d . . . . .
C21 C 0.32472(11) 0.6745(3) 0.39517(10) 0.0217(7) Uani 1 1 d . . . . .
H21A H 0.333662 0.723325 0.370505 0.026 Uiso 1 1 calc R . . . .
H21B H 0.319376 0.586702 0.383828 0.026 Uiso 1 1 calc R . . . .
C29 C 0.18944(11) 0.7936(3) 0.35278(10) 0.0195(6) Uani 1 1 d . . . . .
H29A H 0.155529 0.777394 0.323143 0.023 Uiso 1 1 calc R . . . .
H29B H 0.184219 0.776064 0.384262 0.023 Uiso 1 1 calc R . . . .
C30 C 0.23233(11) 0.7124(3) 0.35033(10) 0.0217(7) Uani 1 1 d . . . . .
H30A H 0.219991 0.625015 0.344172 0.026 Uiso 1 1 calc R . . . .
H30B H 0.241679 0.739357 0.322063 0.026 Uiso 1 1 calc R . . . .
C14 C 0.45384(11) 1.1342(3) 0.45196(10) 0.0207(7) Uani 1 1 d . . . . .
H14A H 0.489444 1.136398 0.480522 0.025 Uiso 1 1 calc R . . . .
H14B H 0.448574 1.212906 0.432640 0.025 Uiso 1 1 calc R . . . .
C3 C 0.41094(11) 0.5834(3) 0.30933(10) 0.0201(7) Uani 1 1 d . . . . .
C15 C 0.40560(11) 1.2332(3) 0.49369(10) 0.0242(7) Uani 1 1 d . . . . .
H15A H 0.439943 1.277333 0.510478 0.029 Uiso 1 1 calc R . . . .
H15B H 0.392606 1.212125 0.520178 0.029 Uiso 1 1 calc R . . . .
C5 C 0.50371(10) 0.4657(2) 0.34513(9) 0.0120(6) Uani 1 1 d . . . . .
C13 C 0.45034(11) 1.0262(3) 0.41786(10) 0.0213(7) Uani 1 1 d . . . . .
H13A H 0.480689 1.027476 0.407742 0.026 Uiso 1 1 calc R . . . .
H13B H 0.451406 0.946988 0.435857 0.026 Uiso 1 1 calc R . . . .
C4 C 0.51072(11) 0.4979(3) 0.40072(10) 0.0206(7) Uani 1 1 d . . . . .
C9 C 0.56982(13) -0.1222(3) 0.36958(11) 0.0385(9) Uani 1 1 d . . . . .
H9A H 0.573710 -0.077893 0.401113 0.046 Uiso 1 1 calc R . . . .
H9B H 0.548659 -0.198740 0.366288 0.046 Uiso 1 1 calc R . . . .
C8 C 0.54441(13) -0.0391(3) 0.32311(12) 0.0325(8) Uani 1 1 d . . . . .
H8A H 0.517272 -0.085418 0.294552 0.039 Uiso 1 1 calc R . . . .
H8B H 0.527395 0.034174 0.331104 0.039 Uiso 1 1 calc R . . . .
C10 C 0.62257(14) -0.1514(3) 0.36947(14) 0.0454(10) Uani 1 1 d . . . . .
H10A H 0.649030 -0.167727 0.404550 0.055 Uiso 1 1 calc R . . . .
H10B H 0.620139 -0.225795 0.348320 0.055 Uiso 1 1 calc R . . . .
C7 C 0.58967(14) -0.0002(4) 0.31001(14) 0.0528(11) Uani 1 1 d . . . . .
H7A H 0.584993 -0.035494 0.276635 0.063 Uiso 1 1 calc R . . . .
H7B H 0.590659 0.091645 0.307764 0.063 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O2 2.1209(17) 2_655 ?
Sn1 O2 2.1209(17) . ?
Sn1 O1 2.2385(16) . ?
Sn1 O1 2.2384(16) 2_655 ?
K1 O10 2.8204(18) . ?
K1 O3 2.8498(19) . ?
K1 O4 2.7896(18) . ?
K1 O11 2.8106(18) . ?
K1 O9 2.8795(19) . ?
K1 O7 2.9537(18) . ?
K1 O8 2.8480(18) . ?
K1 O12 3.162(2) . ?
K1 O5 2.8718(18) . ?
K1 O6 3.0093(19) . ?
K1 C20 3.533(3) . ?
F10 C6 1.328(3) . ?
F11 C6 1.350(3) . ?
F12 C6 1.351(3) . ?
F5 C1 1.334(3) . ?
F4 C1 1.348(3) . ?
F6 C1 1.345(3) . ?
F1 C3 1.345(3) . ?
F2 C3 1.342(3) . ?
O2 C2 1.362(3) . ?
F9 C4 1.339(3) . ?
F7 C4 1.339(3) . ?
F8 C4 1.357(3) . ?
O1 C5 1.339(3) . ?
F3 C3 1.351(3) . ?
O10 C24 1.427(3) . ?
O10 C25 1.421(3) . ?
O3 C16 1.424(3) . ?
O3 C17 1.429(3) . ?
O4 C19 1.424(3) . ?
O4 C18 1.415(3) . ?
O11 C22 1.430(3) . ?
O11 C23 1.433(3) . ?
O9 C27 1.437(3) . ?
O9 C26 1.422(3) . ?
O7 C14 1.427(3) . ?
O7 C15 1.424(3) . ?
O8 C28 1.429(3) . ?
O8 C29 1.419(3) . ?
O12 C21 1.421(3) . ?
O12 C30 1.428(3) . ?
O5 C11 1.430(3) . ?
O5 C20 1.436(3) . ?
O6 C12 1.417(3) . ?
O6 C13 1.419(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.503(4) . ?
O13 C10 1.437(4) . ?
O13 C7 1.416(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.503(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.495(4) . ?
C6 C5 1.563(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.504(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.505(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.499(4) . ?
C1 C2 1.549(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.507(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.505(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C2 C3 1.561(4) . ?
C2 C5 1.662(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.492(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.497(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C5 C4 1.568(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.520(4) . ?
C9 C10 1.487(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.500(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sn1 O2 100.08(10) 2_655 . ?
O2 Sn1 O1 83.69(6) 2_655 . ?
O2 Sn1 O1 83.69(6) . 2_655 ?
O2 Sn1 O1 74.03(6) . . ?
O2 Sn1 O1 74.02(6) 2_655 2_655 ?
O1 Sn1 O1 145.11(9) 2_655 . ?
O10 K1 O3 84.33(5) . . ?
O10 K1 O9 60.44(5) . . ?
O10 K1 O7 76.53(5) . . ?
O10 K1 O8 98.48(5) . . ?
O10 K1 O12 77.94(5) . . ?
O10 K1 O5 158.62(6) . . ?
O10 K1 O6 125.35(5) . . ?
O10 K1 C20 161.16(6) . . ?
O3 K1 O9 64.89(5) . . ?
O3 K1 O7 59.40(5) . . ?
O3 K1 O12 156.58(5) . . ?
O3 K1 O5 117.01(5) . . ?
O3 K1 O6 93.27(5) . . ?
O3 K1 C20 102.46(6) . . ?
O4 K1 O10 137.55(6) . . ?
O4 K1 O3 60.95(5) . . ?
O4 K1 O11 159.70(6) . . ?
O4 K1 O9 81.85(5) . . ?
O4 K1 O7 102.31(5) . . ?
O4 K1 O8 75.88(5) . . ?
O4 K1 O12 125.86(5) . . ?
O4 K1 O5 61.63(5) . . ?
O4 K1 O6 83.05(5) . . ?
O4 K1 C20 42.15(6) . . ?
O11 K1 O10 61.61(5) . . ?
O11 K1 O3 126.82(5) . . ?
O11 K1 O9 118.40(5) . . ?
O11 K1 O7 72.98(5) . . ?
O11 K1 O8 111.87(6) . . ?
O11 K1 O12 56.11(5) . . ?
O11 K1 O5 101.21(5) . . ?
O11 K1 O6 77.95(5) . . ?
O11 K1 C20 123.19(6) . . ?
O9 K1 O7 111.09(5) . . ?
O9 K1 O12 92.83(5) . . ?
O9 K1 O6 157.60(5) . . ?
O9 K1 C20 106.21(6) . . ?
O7 K1 O12 129.06(5) . . ?
O7 K1 O6 56.55(5) . . ?
O7 K1 C20 122.11(6) . . ?
O8 K1 O3 112.63(5) . . ?
O8 K1 O9 59.66(5) . . ?
O8 K1 O7 170.65(6) . . ?
O8 K1 O12 56.10(5) . . ?
O8 K1 O5 75.28(5) . . ?
O8 K1 O6 131.46(5) . . ?
O8 K1 C20 62.68(6) . . ?
O12 K1 C20 90.25(6) . . ?
O5 K1 O9 127.78(5) . . ?
O5 K1 O7 112.18(5) . . ?
O5 K1 O12 81.76(5) . . ?
O5 K1 O6 56.27(5) . . ?
O5 K1 C20 23.08(6) . . ?
O6 K1 O12 109.44(5) . . ?
O6 K1 C20 72.30(6) . . ?
C2 O2 Sn1 117.60(15) . . ?
C5 O1 Sn1 118.27(14) . . ?
C24 O10 K1 116.47(14) . . ?
C25 O10 K1 117.16(13) . . ?
C25 O10 C24 112.6(2) . . ?
C16 O3 K1 116.81(15) . . ?
C16 O3 C17 114.7(2) . . ?
C17 O3 K1 109.47(14) . . ?
C19 O4 K1 118.14(15) . . ?
C18 O4 K1 119.28(13) . . ?
C18 O4 C19 112.4(2) . . ?
C22 O11 K1 123.07(15) . . ?
C22 O11 C23 113.7(2) . . ?
C23 O11 K1 108.05(15) . . ?
C27 O9 K1 117.62(15) . . ?
C26 O9 K1 111.41(15) . . ?
C26 O9 C27 113.9(2) . . ?
C14 O7 K1 119.09(14) . . ?
C15 O7 K1 110.74(15) . . ?
C15 O7 C14 112.7(2) . . ?
C28 O8 K1 110.17(14) . . ?
C29 O8 K1 123.52(15) . . ?
C29 O8 C28 113.4(2) . . ?
C21 O12 K1 96.19(15) . . ?
C21 O12 C30 112.7(2) . . ?
C30 O12 K1 105.05(15) . . ?
C11 O5 K1 122.47(14) . . ?
C11 O5 C20 113.7(2) . . ?
C20 O5 K1 105.30(14) . . ?
C12 O6 K1 107.54(15) . . ?
C12 O6 C13 112.6(2) . . ?
C13 O6 K1 108.68(15) . . ?
O9 C27 H27A 110.2 . . ?
O9 C27 H27B 110.2 . . ?
O9 C27 C28 107.5(2) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C7 O13 C10 105.0(3) . . ?
O5 C11 H11A 110.1 . . ?
O5 C11 H11B 110.1 . . ?
O5 C11 C12 108.1(2) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
O10 C24 H24A 110.0 . . ?
O10 C24 H24B 110.0 . . ?
O10 C24 C23 108.4(2) . . ?
H24A C24 H24B 108.4 . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
F10 C6 F11 105.7(2) . . ?
F10 C6 F12 107.7(2) . . ?
F10 C6 C5 112.0(2) . . ?
F11 C6 F12 105.6(2) . . ?
F11 C6 C5 110.7(2) . . ?
F12 C6 C5 114.5(2) . . ?
O3 C16 H16A 110.3 . . ?
O3 C16 H16B 110.3 . . ?
O3 C16 C15 107.1(2) . . ?
H16A C16 H16B 108.5 . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
O10 C25 H25A 110.1 . . ?
O10 C25 H25B 110.1 . . ?
O10 C25 C26 108.0(2) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
O8 C28 C27 111.4(2) . . ?
O8 C28 H28A 109.3 . . ?
O8 C28 H28B 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
O11 C22 H22A 109.9 . . ?
O11 C22 H22B 109.9 . . ?
O11 C22 C21 108.8(2) . . ?
H22A C22 H22B 108.3 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
F5 C1 F4 105.6(2) . . ?
F5 C1 F6 107.5(2) . . ?
F5 C1 C2 112.4(2) . . ?
F4 C1 C2 111.4(2) . . ?
F6 C1 F4 105.5(2) . . ?
F6 C1 C2 113.9(2) . . ?
O9 C26 C25 113.1(2) . . ?
O9 C26 H26A 109.0 . . ?
O9 C26 H26B 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
K1 C20 H20A 80.7 . . ?
K1 C20 H20B 160.6 . . ?
O5 C20 K1 51.62(11) . . ?
O5 C20 H20A 109.0 . . ?
O5 C20 H20B 109.0 . . ?
O5 C20 C19 112.9(2) . . ?
H20A C20 H20B 107.8 . . ?
C19 C20 K1 83.54(14) . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
O4 C19 C20 108.3(2) . . ?
O4 C19 H19A 110.0 . . ?
O4 C19 H19B 110.0 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O3 C17 H17A 108.8 . . ?
O3 C17 H17B 108.8 . . ?
O3 C17 C18 113.6(2) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
O6 C12 C11 107.7(2) . . ?
O6 C12 H12A 110.2 . . ?
O6 C12 H12B 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O4 C18 C17 108.4(2) . . ?
O4 C18 H18A 110.0 . . ?
O4 C18 H18B 110.0 . . ?
C17 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O11 C23 C24 112.8(2) . . ?
O11 C23 H23A 109.0 . . ?
O11 C23 H23B 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
O2 C2 C1 107.5(2) . . ?
O2 C2 C3 106.8(2) . . ?
O2 C2 C5 107.5(2) . . ?
C1 C2 C3 107.0(2) . . ?
C1 C2 C5 116.9(2) . . ?
C3 C2 C5 110.8(2) . . ?
O12 C21 C22 108.1(2) . . ?
O12 C21 H21A 110.1 . . ?
O12 C21 H21B 110.1 . . ?
C22 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O8 C29 H29A 110.1 . . ?
O8 C29 H29B 110.1 . . ?
O8 C29 C30 108.0(2) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
O12 C30 C29 108.3(2) . . ?
O12 C30 H30A 110.0 . . ?
O12 C30 H30B 110.0 . . ?
C29 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O7 C14 H14A 109.9 . . ?
O7 C14 H14B 109.9 . . ?
O7 C14 C13 109.1(2) . . ?
H14A C14 H14B 108.3 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
F1 C3 F3 106.0(2) . . ?
F1 C3 C2 111.7(2) . . ?
F2 C3 F1 105.0(2) . . ?
F2 C3 F3 107.4(2) . . ?
F2 C3 C2 112.4(2) . . ?
F3 C3 C2 113.8(2) . . ?
O7 C15 C16 112.2(2) . . ?
O7 C15 H15A 109.2 . . ?
O7 C15 H15B 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O1 C5 C6 108.4(2) . . ?
O1 C5 C2 108.38(19) . . ?
O1 C5 C4 108.3(2) . . ?
C6 C5 C2 110.0(2) . . ?
C6 C5 C4 106.3(2) . . ?
C4 C5 C2 115.2(2) . . ?
O6 C13 C14 107.9(2) . . ?
O6 C13 H13A 110.1 . . ?
O6 C13 H13B 110.1 . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
F9 C4 F8 105.5(2) . . ?
F9 C4 C5 115.9(2) . . ?
F7 C4 F9 106.7(2) . . ?
F7 C4 F8 104.9(2) . . ?
F7 C4 C5 111.9(2) . . ?
F8 C4 C5 111.1(2) . . ?
H9A C9 H9B 109.1 . . ?
C8 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
C10 C9 H9A 111.2 . . ?
C10 C9 H9B 111.2 . . ?
C10 C9 C8 102.9(3) . . ?
C9 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C7 C8 C9 104.6(3) . . ?
C7 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
O13 C10 C9 106.3(3) . . ?
O13 C10 H10A 110.5 . . ?
O13 C10 H10B 110.5 . . ?
C9 C10 H10A 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
O13 C7 C8 108.4(3) . . ?
O13 C7 H7A 110.0 . . ?
O13 C7 H7B 110.0 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
###END
####################################################################### 
# 
# 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_lhd534_a_sq_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1990097'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_audit_creation_date             2020-04-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H12 F36 K O9 Sn, C15 H30 K O7'
_chemical_formula_sum            'C39 H42 F36 K2 O16 Sn'
_chemical_formula_weight         1647.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1378(16)
_cell_length_b                   16.2438(16)
_cell_length_c                   16.2454(16)
_cell_angle_alpha                99.540(3)
_cell_angle_beta                 114.932(3)
_cell_angle_gamma                112.822(3)
_cell_volume                     3068.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0449 before and 0.0406 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1584 before and 0.0617 after correction.
 The Ratio of minimum to maximum transmission is 0.75.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 68084 reflections, Rint = 0.0495
 (34871 with I > 3sig(I), Rint = 0.0420)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47361
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.421
_diffrn_reflns_theta_min         1.480
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9851
_reflns_number_total             11297
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.576
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         11297
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+8.2804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3AA-C0AA
 1.5 with sigma of 0.002
 C0AA-C5AA
 1.5 with sigma of 0.002
 C2AA-C1AA
 1.5 with sigma of 0.002
3. Others
 Fixed Sof: C2AA(0.6) H2AA(0.6) H2AB(0.6) H2AC(0.6) C4AA(0.4) H4AA(0.4)
 H4AB(0.4) H4AC(0.4) O0AA(0.6) O1AA(0.4) C0AA(0.6) C1AA(0.4) C3AA(0.6)
 H3AA(0.6) H3AB(0.6) H3AC(0.6) C5AA(0.4) H5AA(0.4) H5AB(0.4) H5AC(0.4)
4.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C22(H22A,H22B), C23(H23A,H23B), C21(H21A,H21B), C25(H25A,
 H25B), C35(H35A,H35B), C26(H26A,H26B), C24(H24A,H24B), C30(H30A,H30B),
 C33(H33A,H33B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B),
  C32(H32A,H32B), C34(H34A,H34B)
4.b Me refined with riding coordinates:
 C2AA(H2AA,H2AB,H2AC), C4AA(H4AA,H4AB,H4AC), C3AA(H3AA,H3AB,H3AC), C5AA(H5AA,
 H5AB,H5AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.59665(2) 0.82598(2) 0.42892(2) 0.02009(8) Uani 1 1 d . . . . .
K1 K 1.0000 1.0000 1.0000 0.0354(3) Uani 1 2 d S T P . .
K2 K 0.5000 1.0000 0.5000 0.0424(3) Uani 1 2 d S T P . .
K3 K 0.76959(10) 0.47461(7) 0.23142(9) 0.0482(3) Uani 1 1 d . . . . .
O1 O 0.6785(2) 0.93751(17) 0.56407(17) 0.0239(5) Uani 1 1 d . . . . .
F34 F 0.3588(2) 0.76244(19) 0.20960(18) 0.0463(6) Uani 1 1 d . . . . .
F22 F 0.5259(2) 0.77470(18) 0.19085(17) 0.0430(6) Uani 1 1 d . . . . .
O6 O 0.5732(2) 0.92067(18) 0.36385(18) 0.0254(5) Uani 1 1 d . . . . .
O3 O 0.7121(2) 0.8569(2) 0.38744(19) 0.0290(6) Uani 1 1 d . . . . .
O4 O 0.4910(2) 0.68747(18) 0.32349(18) 0.0266(6) Uani 1 1 d . . . . .
F12 F 0.8189(2) 0.8264(2) 0.78192(19) 0.0518(7) Uani 1 1 d . . . . .
F7 F 0.9589(2) 0.9227(2) 0.72529(18) 0.0476(7) Uani 1 1 d . . . . .
F20 F 0.4491(2) 0.63368(18) 0.47212(19) 0.0458(6) Uani 1 1 d . . . . .
F3 F 0.6734(2) 0.8919(2) 0.76783(18) 0.0484(7) Uani 1 1 d . . . . .
O2 O 0.6724(2) 0.77294(17) 0.52421(18) 0.0255(5) Uani 1 1 d . . . . .
F4 F 0.8872(2) 1.00990(19) 0.81549(17) 0.0485(7) Uani 1 1 d . . . . .
O5 O 0.4450(2) 0.79428(17) 0.41794(18) 0.0249(5) Uani 1 1 d . . . . .
F1 F 0.5445(2) 0.8046(2) 0.61381(18) 0.0448(6) Uani 1 1 d . . . . .
F11 F 0.6491(2) 0.7172(2) 0.6671(2) 0.0562(8) Uani 1 1 d . . . . .
F13 F 0.1695(2) 0.5884(2) 0.3051(2) 0.0609(8) Uani 1 1 d . . . . .
F32 F 0.4951(2) 0.9163(2) 0.17805(19) 0.0533(7) Uani 1 1 d . . . . .
F8 F 0.8836(2) 0.9338(2) 0.58448(19) 0.0487(7) Uani 1 1 d . . . . .
F31 F 0.5615(3) 1.0575(2) 0.2775(2) 0.0557(7) Uani 1 1 d . . . . .
F19 F 0.2957(2) 0.50457(19) 0.3522(2) 0.0594(8) Uani 1 1 d . . . . .
F33 F 0.6540(3) 1.0334(2) 0.2166(2) 0.0556(7) Uani 1 1 d . . . . .
F25 F 0.8386(2) 1.0252(2) 0.3006(2) 0.0613(8) Uani 1 1 d . . . . .
F35 F 0.1915(2) 0.6810(2) 0.1817(2) 0.0592(8) Uani 1 1 d . . . . .
F36 F 0.3066(3) 0.8290(2) 0.2882(2) 0.0610(8) Uani 1 1 d . . . . .
F28 F 0.8048(3) 1.13872(19) 0.4149(2) 0.0631(8) Uani 1 1 d . . . . .
F30 F 0.8080(2) 1.06276(19) 0.51122(19) 0.0557(8) Uani 1 1 d . . . . .
F6 F 0.9048(2) 1.06316(19) 0.7083(2) 0.0588(8) Uani 1 1 d . . . . .
F2 F 0.5966(3) 0.9536(2) 0.6741(2) 0.0558(7) Uani 1 1 d . . . . .
F9 F 0.8798(2) 0.8028(2) 0.5901(2) 0.0591(8) Uani 1 1 d . . . . .
F17 F 0.3167(3) 0.5952(2) 0.1370(2) 0.0634(8) Uani 1 1 d . . . . .
F15 F 0.2169(2) 0.7357(2) 0.3686(2) 0.0578(8) Uani 1 1 d . . . . .
F14 F 0.3013(2) 0.6766(2) 0.4573(2) 0.0577(8) Uani 1 1 d . . . . .
F10 F 0.7870(3) 0.7125(2) 0.6673(2) 0.0635(8) Uani 1 1 d . . . . .
F21 F 0.4572(3) 0.5370(2) 0.3744(3) 0.0610(8) Uani 1 1 d . . . . .
F24 F 0.6672(3) 0.7611(2) 0.2135(2) 0.0613(8) Uani 1 1 d . . . . .
F23 F 0.6375(2) 0.8604(2) 0.15014(19) 0.0515(7) Uani 1 1 d . . . . .
F29 F 0.6859(3) 1.10656(19) 0.4602(2) 0.0625(8) Uani 1 1 d . . . . .
F16 F 0.1974(2) 0.5121(2) 0.1705(2) 0.0700(10) Uani 1 1 d . . . . .
F5 F 0.8009(3) 1.0818(2) 0.7563(2) 0.0691(10) Uani 1 1 d . . . . .
F26 F 0.9073(2) 1.0167(3) 0.4415(2) 0.0748(11) Uani 1 1 d . . . . .
F27 F 0.8614(3) 0.9066(3) 0.3158(3) 0.0779(11) Uani 1 1 d . . . . .
F18 F 0.3328(3) 0.4884(2) 0.1904(2) 0.0669(9) Uani 1 1 d . . . . .
O15 O 0.9160(3) 0.6049(2) 0.1944(3) 0.0530(9) Uani 1 1 d . . . . .
O10 O 0.8355(3) 0.6709(2) 0.2994(3) 0.0556(9) Uani 1 1 d . . . . .
O14 O 0.7934(3) 0.4076(3) 0.0765(2) 0.0567(9) Uani 1 1 d . . . . .
O9 O 1.1979(3) 1.0754(3) 0.9983(3) 0.0549(9) Uani 1 1 d . . . . .
O7 O 0.9029(3) 0.8117(2) 0.9952(2) 0.0513(8) Uani 1 1 d . . . . .
O8 O 1.0733(3) 0.8756(3) 0.9543(3) 0.0541(9) Uani 1 1 d . . . . .
C3 C 0.7247(3) 0.9206(3) 0.6472(3) 0.0245(8) Uani 1 1 d . . . . .
O13 O 0.6706(3) 0.2730(3) 0.1331(3) 0.0671(11) Uani 1 1 d . . . . .
C6 C 0.7525(3) 0.8344(3) 0.6211(3) 0.0260(8) Uani 1 1 d . . . . .
C10 C 0.7079(3) 0.9058(3) 0.3259(3) 0.0308(9) Uani 1 1 d . . . . .
C17 C 0.3866(3) 0.6356(3) 0.3098(3) 0.0294(8) Uani 1 1 d . . . . .
O11 O 0.7147(4) 0.5426(3) 0.3592(3) 0.0745(13) Uani 1 1 d . . . . .
C13 C 0.3013(4) 0.7458(3) 0.2532(3) 0.0406(10) Uani 1 1 d . . . . .
C4 C 0.7510(4) 0.7722(3) 0.6846(3) 0.0364(10) Uani 1 1 d . . . . .
C14 C 0.3489(3) 0.7126(3) 0.3389(3) 0.0282(8) Uani 1 1 d . . . . .
C16 C 0.3964(4) 0.5773(3) 0.3781(4) 0.0399(10) Uani 1 1 d . . . . .
C9 C 0.6514(3) 0.9710(3) 0.3423(3) 0.0276(8) Uani 1 1 d . . . . .
O12 O 0.5987(4) 0.3412(3) 0.2472(5) 0.0914(16) Uani 1 1 d . . . . .
C2 C 0.8305(4) 1.0196(3) 0.7325(3) 0.0380(10) Uani 1 1 d . . . . .
C1 C 0.6349(4) 0.8916(3) 0.6770(3) 0.0356(9) Uani 1 1 d . . . . .
C5 C 0.8704(3) 0.8750(3) 0.6309(3) 0.0374(10) Uani 1 1 d . . . . .
C8 C 0.5904(4) 0.9941(3) 0.2527(3) 0.0386(10) Uani 1 1 d . . . . .
C12 C 0.6339(4) 0.8256(3) 0.2191(3) 0.0402(10) Uani 1 1 d . . . . .
C15 C 0.2591(3) 0.6775(3) 0.3682(3) 0.0399(10) Uani 1 1 d . . . . .
C36 C 0.8285(6) 0.7035(4) 0.3818(4) 0.0686(17) Uani 1 1 d . . . . .
H36A H 0.8356 0.7681 0.3914 0.082 Uiso 1 1 calc R . . . .
H36B H 0.8913 0.7099 0.4421 0.082 Uiso 1 1 calc R . . . .
C7 C 0.7400(4) 1.0706(3) 0.4332(3) 0.0434(11) Uani 1 1 d . . . . .
C11 C 0.8298(4) 0.9644(4) 0.3471(4) 0.0469(12) Uani 1 1 d . . . . .
C22 C 0.9228(5) 0.7461(4) 0.9476(4) 0.0595(15) Uani 1 1 d . . . . .
H22A H 0.8754 0.7246 0.8751 0.071 Uiso 1 1 calc R . . . .
H22B H 0.9021 0.6881 0.9640 0.071 Uiso 1 1 calc R . . . .
C20 C 1.1886(5) 0.9247(5) 0.9824(5) 0.0656(16) Uani 1 1 d . . . . .
C19 C 1.2115(5) 1.0062(5) 0.9483(5) 0.0638(16) Uani 1 1 d . . . . .
C23 C 0.7893(5) 0.7706(4) 0.9687(4) 0.0633(15) Uani 1 1 d . . . . .
H23A H 0.7656 0.7105 0.9814 0.076 Uiso 1 1 calc R . . . .
H23B H 0.7397 0.7533 0.8974 0.076 Uiso 1 1 calc R . . . .
C18 C 0.3064(4) 0.5576(3) 0.2003(4) 0.0451(11) Uani 1 1 d . . . . .
C21 C 1.0448(6) 0.7951(4) 0.9808(4) 0.0637(16) Uani 1 1 d . . . . .
H21A H 1.0920 0.8170 1.0533 0.076 Uiso 1 1 calc R . . . .
H21B H 1.0599 0.7487 0.9497 0.076 Uiso 1 1 calc R . . . .
C25 C 0.9426(5) 0.7319(4) 0.3130(5) 0.0656(16) Uani 1 1 d . . . . .
H25A H 1.0028 0.7276 0.3658 0.079 Uiso 1 1 calc R . . . .
H25B H 0.9612 0.8003 0.3329 0.079 Uiso 1 1 calc R . . . .
C35 C 0.7184(6) 0.6331(4) 0.3646(4) 0.0650(16) Uani 1 1 d . . . . .
H35A H 0.7103 0.6579 0.4194 0.078 Uiso 1 1 calc R . . . .
H35B H 0.6555 0.6237 0.3022 0.078 Uiso 1 1 calc R . . . .
C26 C 0.9365(5) 0.6997(4) 0.2190(5) 0.0700(17) Uani 1 1 d . . . . .
H26A H 0.8748 0.7022 0.1658 0.084 Uiso 1 1 calc R . . . .
H26B H 1.0088 0.7436 0.2261 0.084 Uiso 1 1 calc R . . . .
C24 C 0.7779(5) 0.8424(4) 1.0281(5) 0.0657(16) Uani 1 1 d . . . . .
H24A H 0.6999 0.8121 1.0147 0.079 Uiso 1 1 calc R . . . .
H24B H 0.8314 0.8632 1.0994 0.079 Uiso 1 1 calc R . . . .
C30 C 0.6612(6) 0.2472(5) 0.0429(5) 0.086(2) Uani 1 1 d . . . . .
H30A H 0.6002 0.2537 -0.0060 0.104 Uiso 1 1 calc R . . . .
H30B H 0.6409 0.1785 0.0189 0.104 Uiso 1 1 calc R . . . .
C33 C 0.6135(8) 0.3811(6) 0.3405(8) 0.113(3) Uani 1 1 d . . . . .
H33A H 0.6854 0.3917 0.3944 0.135 Uiso 1 1 calc R . . . .
H33B H 0.5503 0.3353 0.3440 0.135 Uiso 1 1 calc R . . . .
C27 C 0.9106(5) 0.5673(5) 0.1060(4) 0.0633(16) Uani 1 1 d . . . . .
H27A H 0.9809 0.6117 0.1104 0.076 Uiso 1 1 calc R . . . .
H27B H 0.8458 0.5633 0.0495 0.076 Uiso 1 1 calc R . . . .
C28 C 0.8972(5) 0.4709(5) 0.0892(4) 0.0670(16) Uani 1 1 d . . . . .
H28A H 0.8983 0.4471 0.0297 0.080 Uiso 1 1 calc R . . . .
H28B H 0.9604 0.4739 0.1465 0.080 Uiso 1 1 calc R . . . .
C29 C 0.7694(7) 0.3102(5) 0.0529(4) 0.075(2) Uani 1 1 d . . . . .
H29A H 0.8315 0.3077 0.1055 0.091 Uiso 1 1 calc R . . . .
H29B H 0.7648 0.2864 -0.0098 0.091 Uiso 1 1 calc R . . . .
C31 C 0.5705(6) 0.2145(4) 0.1312(7) 0.103(3) Uani 1 1 d . . . . .
H31A H 0.5526 0.1463 0.1126 0.124 Uiso 1 1 calc R . . . .
H31B H 0.5060 0.2164 0.0810 0.124 Uiso 1 1 calc R . . . .
C32 C 0.5861(8) 0.2496(6) 0.2280(8) 0.111(3) Uani 1 1 d . . . . .
H32A H 0.5195 0.2047 0.2281 0.133 Uiso 1 1 calc R . . . .
H32B H 0.6543 0.2531 0.2795 0.133 Uiso 1 1 calc R . . . .
C34 C 0.6162(8) 0.4735(6) 0.3518(7) 0.108(3) Uani 1 1 d . . . . .
H34A H 0.5478 0.4638 0.2942 0.129 Uiso 1 1 calc R . . . .
H34B H 0.6162 0.4976 0.4119 0.129 Uiso 1 1 calc R . . . .
C2AA C 0.922(2) 0.299(2) 0.352(3) 0.42(4) Uani 0.6 1 d D . . A 2
H2AA H 0.9629 0.2648 0.3508 0.628 Uiso 0.6 1 calc R . . A 2
H2AB H 0.9162 0.3045 0.4100 0.628 Uiso 0.6 1 calc R . . A 2
H2AC H 0.8463 0.2629 0.2919 0.628 Uiso 0.6 1 calc R . . A 2
C4AA C 1.100(2) 0.446(3) 0.435(3) 0.21(2) Uani 0.4 1 d . . . A 2
H4AA H 1.1347 0.4082 0.4238 0.315 Uiso 0.4 1 calc R . . A 2
H4AB H 1.1422 0.5112 0.4387 0.315 Uiso 0.4 1 calc R . . A 2
H4AC H 1.1036 0.4501 0.4972 0.315 Uiso 0.4 1 calc R . . A 2
O0AA O 0.9339(14) 0.4347(12) 0.3217(11) 0.082(4) Uani 0.6 1 d . . . B 1
O1AA O 0.921(3) 0.440(3) 0.357(2) 0.134(11) Uani 0.4 1 d . . . A 2
C0AA C 0.968(2) 0.3912(16) 0.3691(18) 0.101(12) Uani 0.6 1 d D . . B 1
H20A H 1.205(4) 0.881(4) 0.950(4) 0.060(15) Uiso 1 1 d . . . . .
C1AA C 0.986(3) 0.399(2) 0.356(3) 0.094(12) Uani 0.4 1 d D . . A 2
C3AA C 1.0466(19) 0.3715(18) 0.3474(19) 0.177(11) Uani 0.6 1 d D . . B 1
H3AA H 1.0730 0.3365 0.3862 0.265 Uiso 0.6 1 calc R . . B 1
H3AB H 1.0062 0.3318 0.2769 0.265 Uiso 0.6 1 calc R . . B 1
H3AC H 1.1118 0.4331 0.3649 0.265 Uiso 0.6 1 calc R . . B 1
H19A H 1.156(5) 0.978(4) 0.877(4) 0.060(16) Uiso 1 1 d . . . . .
H19B H 1.293(6) 1.039(5) 0.959(5) 0.09(2) Uiso 1 1 d . . . . .
H20B H 1.240(6) 0.956(5) 1.055(5) 0.09(2) Uiso 1 1 d . . . . .
C5AA C 0.952(2) 0.3725(16) 0.4505(18) 0.128(10) Uani 0.4 1 d D . . B 1
H5AA H 0.9878 0.3360 0.4760 0.193 Uiso 0.4 1 calc R . . B 1
H5AB H 0.9866 0.4346 0.5039 0.193 Uiso 0.4 1 calc R . . B 1
H5AC H 0.8706 0.3347 0.4249 0.193 Uiso 0.4 1 calc R . . B 1


_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 K2 3.8749(4) . ?
Sn1 O1 2.070(2) . ?
Sn1 O6 2.063(2) . ?
Sn1 O3 2.045(2) . ?
Sn1 O4 2.043(2) . ?
Sn1 O2 2.041(2) . ?
Sn1 O5 2.068(2) . ?
K1 F12 3.244(3) . ?
K1 F12 3.244(3) 2_777 ?
K1 F4 2.825(2) . ?
K1 F4 2.825(2) 2_777 ?
K1 O9 2.777(3) 2_777 ?
K1 O9 2.777(3) . ?
K1 O7 2.804(3) . ?
K1 O7 2.804(3) 2_777 ?
K1 O8 2.793(3) . ?
K1 O8 2.793(3) 2_777 ?
K2 O1 3.086(2) . ?
K2 O1 3.086(2) 2_676 ?
K2 O6 3.163(2) 2_676 ?
K2 O6 3.163(2) . ?
K2 O5 3.011(2) 2_676 ?
K2 O5 3.011(2) . ?
K2 F36 3.186(3) 2_676 ?
K2 F36 3.186(3) . ?
K2 F2 2.964(3) 2_676 ?
K2 F2 2.964(3) . ?
K2 F29 3.075(3) . ?
K2 F29 3.075(3) 2_676 ?
K3 O15 2.768(3) . ?
K3 O10 2.795(3) . ?
K3 O14 2.794(4) . ?
K3 O13 2.821(4) . ?
K3 O11 2.761(4) . ?
K3 O12 2.802(4) . ?
K3 O0AA 2.693(17) . ?
K3 O1AA 2.68(3) . ?
O1 C3 1.365(4) . ?
F34 C13 1.316(5) . ?
F22 C12 1.327(5) . ?
O6 C9 1.374(4) . ?
O3 C10 1.372(4) . ?
O4 C17 1.365(4) . ?
F12 C4 1.341(5) . ?
F7 C5 1.347(5) . ?
F20 C16 1.323(5) . ?
F3 C1 1.337(5) . ?
O2 C6 1.369(4) . ?
F4 C2 1.334(5) . ?
O5 C14 1.374(4) . ?
F1 C1 1.326(5) . ?
F11 C4 1.317(5) . ?
F13 C15 1.341(5) . ?
F32 C8 1.323(5) . ?
F8 C5 1.318(5) . ?
F31 C8 1.331(5) . ?
F19 C16 1.340(5) . ?
F33 C8 1.342(5) . ?
F25 C11 1.339(5) . ?
F35 C13 1.353(5) . ?
F36 C13 1.335(5) . ?
F28 C7 1.338(5) . ?
F30 C7 1.318(5) . ?
F6 C2 1.329(5) . ?
F2 C1 1.341(5) . ?
F9 C5 1.337(5) . ?
F17 C18 1.314(6) . ?
F15 C15 1.333(5) . ?
F14 C15 1.318(5) . ?
F10 C4 1.329(5) . ?
F21 C16 1.333(5) . ?
F24 C12 1.333(5) . ?
F23 C12 1.347(5) . ?
F29 C7 1.338(6) . ?
F16 C18 1.329(5) . ?
F5 C2 1.317(5) . ?
F26 C11 1.315(6) . ?
F27 C11 1.329(6) . ?
F18 C18 1.339(5) . ?
O15 C26 1.396(7) . ?
O15 C27 1.419(6) . ?
O10 C36 1.418(7) . ?
O10 C25 1.428(7) . ?
O14 C28 1.405(7) . ?
O14 C29 1.421(7) . ?
O9 C19 1.410(7) . ?
O9 C24 1.429(6) 2_777 ?
O7 C22 1.413(6) . ?
O7 C23 1.406(7) . ?
O8 C20 1.421(7) . ?
O8 C21 1.410(7) . ?
C3 C6 1.650(5) . ?
C3 C2 1.570(5) . ?
C3 C1 1.562(6) . ?
O13 C30 1.385(8) . ?
O13 C31 1.426(8) . ?
C6 C4 1.559(5) . ?
C6 C5 1.568(5) . ?
C10 C9 1.650(6) . ?
C10 C12 1.564(6) . ?
C10 C11 1.558(6) . ?
C17 C14 1.644(5) . ?
C17 C16 1.572(6) . ?
C17 C18 1.575(6) . ?
O11 C35 1.435(6) . ?
O11 C34 1.415(8) . ?
C13 C14 1.565(6) . ?
C14 C15 1.561(6) . ?
C9 C8 1.558(6) . ?
C9 C7 1.566(6) . ?
O12 C33 1.429(10) . ?
O12 C32 1.387(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.479(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.488(9) . ?
C20 C19 1.493(9) . ?
C20 H20A 0.99(6) . ?
C20 H20B 0.99(7) . ?
C19 H19A 0.98(6) . ?
C19 H19B 1.05(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.499(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.481(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C24 O9 1.429(6) 2_777 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.476(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.465(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.461(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.462(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C2AA C1AA 1.500(2) . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C4AA H4AC 0.9800 . ?
C4AA C1AA 1.41(5) . ?
O0AA C0AA 1.22(3) . ?
O1AA C1AA 1.39(6) . ?
C0AA C3AA 1.500(2) . ?
C0AA C5AA 1.500(2) . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 K2 52.46(7) . . ?
O6 Sn1 K2 54.59(7) . . ?
O6 Sn1 O1 87.66(10) . . ?
O6 Sn1 O5 84.39(10) . . ?
O3 Sn1 K2 125.41(8) . . ?
O3 Sn1 O1 105.32(10) . . ?
O3 Sn1 O6 78.69(10) . . ?
O3 Sn1 O5 157.86(10) . . ?
O4 Sn1 K2 125.19(7) . . ?
O4 Sn1 O1 157.42(10) . . ?
O4 Sn1 O6 108.88(10) . . ?
O4 Sn1 O3 93.25(10) . . ?
O4 Sn1 O5 78.76(10) . . ?
O2 Sn1 K2 122.38(7) . . ?
O2 Sn1 O1 78.44(9) . . ?
O2 Sn1 O6 160.74(10) . . ?
O2 Sn1 O3 92.08(10) . . ?
O2 Sn1 O4 88.31(10) . . ?
O2 Sn1 O5 108.12(10) . . ?
O5 Sn1 K2 50.35(7) . . ?
O5 Sn1 O1 88.00(10) . . ?
F12 K1 F12 180.0 . 2_777 ?
F4 K1 F12 50.51(7) . . ?
F4 K1 F12 50.51(7) 2_777 2_777 ?
F4 K1 F12 129.49(7) 2_777 . ?
F4 K1 F12 129.49(7) . 2_777 ?
F4 K1 F4 180.0 2_777 . ?
O9 K1 F12 78.20(9) 2_777 . ?
O9 K1 F12 101.80(9) . . ?
O9 K1 F12 78.20(9) . 2_777 ?
O9 K1 F12 101.80(9) 2_777 2_777 ?
O9 K1 F4 88.79(9) 2_777 2_777 ?
O9 K1 F4 88.79(9) . . ?
O9 K1 F4 91.21(9) . 2_777 ?
O9 K1 F4 91.21(9) 2_777 . ?
O9 K1 O9 180.0 . 2_777 ?
O9 K1 O7 119.34(11) . . ?
O9 K1 O7 60.66(11) 2_777 . ?
O9 K1 O7 60.66(11) . 2_777 ?
O9 K1 O7 119.34(11) 2_777 2_777 ?
O9 K1 O8 60.83(11) . . ?
O9 K1 O8 119.17(11) 2_777 . ?
O9 K1 O8 119.17(11) . 2_777 ?
O9 K1 O8 60.83(11) 2_777 2_777 ?
O7 K1 F12 64.23(8) . . ?
O7 K1 F12 115.77(8) 2_777 . ?
O7 K1 F12 64.23(8) 2_777 2_777 ?
O7 K1 F12 115.77(8) . 2_777 ?
O7 K1 F4 113.15(9) . . ?
O7 K1 F4 113.15(9) 2_777 2_777 ?
O7 K1 F4 66.85(9) . 2_777 ?
O7 K1 F4 66.85(9) 2_777 . ?
O7 K1 O7 180.0 . 2_777 ?
O8 K1 F12 66.45(9) . . ?
O8 K1 F12 113.55(9) . 2_777 ?
O8 K1 F12 113.55(9) 2_777 . ?
O8 K1 F12 66.45(9) 2_777 2_777 ?
O8 K1 F4 101.08(9) . . ?
O8 K1 F4 78.92(9) . 2_777 ?
O8 K1 F4 78.92(9) 2_777 . ?
O8 K1 F4 101.08(9) 2_777 2_777 ?
O8 K1 O7 120.25(11) 2_777 . ?
O8 K1 O7 59.75(11) . . ?
O8 K1 O7 120.25(11) . 2_777 ?
O8 K1 O7 59.75(11) 2_777 2_777 ?
O8 K1 O8 180.00(12) . 2_777 ?
O1 K2 O1 180.0 . 2_676 ?
O1 K2 O6 125.51(6) . 2_676 ?
O1 K2 O6 54.49(6) . . ?
O1 K2 O6 125.51(6) 2_676 . ?
O1 K2 O6 54.49(6) 2_676 2_676 ?
O1 K2 F36 100.62(7) . . ?
O1 K2 F36 79.38(7) 2_676 . ?
O1 K2 F36 100.62(7) 2_676 2_676 ?
O1 K2 F36 79.38(7) . 2_676 ?
O6 K2 O6 180.0 2_676 . ?
O6 K2 F36 118.42(8) 2_676 . ?
O6 K2 F36 118.42(7) . 2_676 ?
O6 K2 F36 61.58(7) . . ?
O6 K2 F36 61.57(7) 2_676 2_676 ?
O5 K2 O1 123.76(6) 2_676 . ?
O5 K2 O1 56.24(6) 2_676 2_676 ?
O5 K2 O1 56.24(6) . . ?
O5 K2 O1 123.76(6) . 2_676 ?
O5 K2 O6 126.66(7) 2_676 . ?
O5 K2 O6 53.34(6) . . ?
O5 K2 O6 126.66(7) . 2_676 ?
O5 K2 O6 53.34(7) 2_676 2_676 ?
O5 K2 O5 180.00(11) 2_676 . ?
O5 K2 F36 130.58(7) 2_676 . ?
O5 K2 F36 49.42(7) 2_676 2_676 ?
O5 K2 F36 49.42(7) . . ?
O5 K2 F36 130.58(7) . 2_676 ?
O5 K2 F29 100.46(7) . . ?
O5 K2 F29 79.54(7) . 2_676 ?
O5 K2 F29 100.46(7) 2_676 2_676 ?
O5 K2 F29 79.54(7) 2_676 . ?
F36 K2 F36 180.00(11) . 2_676 ?
F2 K2 O1 50.90(7) 2_676 2_676 ?
F2 K2 O1 129.10(7) 2_676 . ?
F2 K2 O1 50.90(7) . . ?
F2 K2 O1 129.10(7) . 2_676 ?
F2 K2 O6 103.83(7) 2_676 2_676 ?
F2 K2 O6 76.17(7) 2_676 . ?
F2 K2 O6 103.83(7) . . ?
F2 K2 O6 76.17(7) . 2_676 ?
F2 K2 O5 74.43(7) 2_676 2_676 ?
F2 K2 O5 105.57(7) . 2_676 ?
F2 K2 O5 74.43(7) . . ?
F2 K2 O5 105.57(7) 2_676 . ?
F2 K2 F36 60.03(8) . 2_676 ?
F2 K2 F36 60.03(8) 2_676 . ?
F2 K2 F36 119.97(8) 2_676 2_676 ?
F2 K2 F36 119.97(8) . . ?
F2 K2 F2 180.00(12) 2_676 . ?
F2 K2 F29 70.62(9) 2_676 . ?
F2 K2 F29 70.62(9) . 2_676 ?
F2 K2 F29 109.38(9) . . ?
F2 K2 F29 109.38(9) 2_676 2_676 ?
F29 K2 O1 67.94(8) 2_676 2_676 ?
F29 K2 O1 67.94(8) . . ?
F29 K2 O1 112.06(8) . 2_676 ?
F29 K2 O1 112.06(8) 2_676 . ?
F29 K2 O6 48.86(7) . . ?
F29 K2 O6 48.86(7) 2_676 2_676 ?
F29 K2 O6 131.14(7) . 2_676 ?
F29 K2 O6 131.14(7) 2_676 . ?
F29 K2 F36 100.91(8) 2_676 2_676 ?
F29 K2 F36 79.09(8) 2_676 . ?
F29 K2 F36 79.09(8) . 2_676 ?
F29 K2 F36 100.91(8) . . ?
F29 K2 F29 180.0 . 2_676 ?
O15 K3 O10 59.85(11) . . ?
O15 K3 O14 60.01(11) . . ?
O15 K3 O13 119.95(13) . . ?
O15 K3 O12 172.58(14) . . ?
O10 K3 O13 169.88(12) . . ?
O10 K3 O12 119.11(13) . . ?
O14 K3 O10 116.56(12) . . ?
O14 K3 O13 60.62(13) . . ?
O14 K3 O12 117.78(15) . . ?
O11 K3 O15 119.72(12) . . ?
O11 K3 O10 60.52(12) . . ?
O11 K3 O14 169.69(13) . . ?
O11 K3 O13 120.29(14) . . ?
O11 K3 O12 60.99(15) . . ?
O12 K3 O13 59.58(14) . . ?
O0AA K3 O15 86.5(3) . . ?
O0AA K3 O10 115.4(4) . . ?
O0AA K3 O14 78.8(3) . . ?
O0AA K3 O13 74.2(4) . . ?
O0AA K3 O11 111.5(3) . . ?
O0AA K3 O12 100.2(3) . . ?
O1AA K3 O15 96.5(7) . . ?
O1AA K3 O10 111.7(8) . . ?
O1AA K3 O14 93.1(6) . . ?
O1AA K3 O13 78.4(8) . . ?
O1AA K3 O11 97.1(6) . . ?
O1AA K3 O12 90.6(7) . . ?
Sn1 O1 K2 95.42(8) . . ?
C3 O1 Sn1 117.7(2) . . ?
C3 O1 K2 127.5(2) . . ?
Sn1 O6 K2 93.30(8) . . ?
C9 O6 Sn1 117.8(2) . . ?
C9 O6 K2 129.5(2) . . ?
C10 O3 Sn1 118.2(2) . . ?
C17 O4 Sn1 117.6(2) . . ?
C4 F12 K1 166.1(2) . . ?
C6 O2 Sn1 118.7(2) . . ?
C2 F4 K1 174.1(3) . . ?
Sn1 O5 K2 97.72(9) . . ?
C14 O5 Sn1 116.7(2) . . ?
C14 O5 K2 132.0(2) . . ?
C13 F36 K2 125.6(2) . . ?
C1 F2 K2 124.2(2) . . ?
C7 F29 K2 126.9(2) . . ?
C26 O15 K3 118.6(3) . . ?
C26 O15 C27 114.1(4) . . ?
C27 O15 K3 116.4(3) . . ?
C36 O10 K3 114.9(3) . . ?
C36 O10 C25 112.9(4) . . ?
C25 O10 K3 111.9(3) . . ?
C28 O14 K3 113.2(3) . . ?
C28 O14 C29 112.4(5) . . ?
C29 O14 K3 113.3(3) . . ?
C19 O9 K1 115.1(3) . . ?
C19 O9 C24 112.2(4) . 2_777 ?
C24 O9 K1 114.7(3) 2_777 . ?
C22 O7 K1 116.2(3) . . ?
C23 O7 K1 114.5(3) . . ?
C23 O7 C22 112.9(4) . . ?
C20 O8 K1 113.7(3) . . ?
C21 O8 K1 115.9(3) . . ?
C21 O8 C20 112.7(4) . . ?
O1 C3 C6 108.4(3) . . ?
O1 C3 C2 108.1(3) . . ?
O1 C3 C1 105.6(3) . . ?
C2 C3 C6 114.8(3) . . ?
C1 C3 C6 113.5(3) . . ?
C1 C3 C2 106.0(3) . . ?
C30 O13 K3 113.8(4) . . ?
C30 O13 C31 114.2(6) . . ?
C31 O13 K3 114.2(4) . . ?
O2 C6 C3 107.7(3) . . ?
O2 C6 C4 107.8(3) . . ?
O2 C6 C5 106.4(3) . . ?
C4 C6 C3 115.3(3) . . ?
C4 C6 C5 106.6(3) . . ?
C5 C6 C3 112.6(3) . . ?
O3 C10 C9 108.2(3) . . ?
O3 C10 C12 105.6(3) . . ?
O3 C10 C11 107.7(3) . . ?
C12 C10 C9 112.7(3) . . ?
C11 C10 C9 115.5(3) . . ?
C11 C10 C12 106.6(3) . . ?
O4 C17 C14 108.0(3) . . ?
O4 C17 C16 107.9(3) . . ?
O4 C17 C18 106.7(3) . . ?
C16 C17 C14 111.5(3) . . ?
C16 C17 C18 106.3(3) . . ?
C18 C17 C14 116.1(3) . . ?
C35 O11 K3 114.9(3) . . ?
C34 O11 K3 115.7(4) . . ?
C34 O11 C35 112.2(5) . . ?
F34 C13 F35 106.9(4) . . ?
F34 C13 F36 106.0(4) . . ?
F34 C13 C14 113.4(3) . . ?
F35 C13 C14 113.2(4) . . ?
F36 C13 F35 106.6(4) . . ?
F36 C13 C14 110.2(3) . . ?
F12 C4 C6 112.8(3) . . ?
F11 C4 F12 106.8(4) . . ?
F11 C4 F10 106.3(4) . . ?
F11 C4 C6 113.1(3) . . ?
F10 C4 F12 105.7(3) . . ?
F10 C4 C6 111.6(3) . . ?
O5 C14 C17 107.4(3) . . ?
O5 C14 C13 106.7(3) . . ?
O5 C14 C15 107.3(3) . . ?
C13 C14 C17 111.7(3) . . ?
C15 C14 C17 116.7(3) . . ?
C15 C14 C13 106.5(3) . . ?
F20 C16 F19 108.0(4) . . ?
F20 C16 F21 105.8(4) . . ?
F20 C16 C17 112.3(3) . . ?
F19 C16 C17 113.0(4) . . ?
F21 C16 F19 106.4(3) . . ?
F21 C16 C17 110.9(4) . . ?
O6 C9 C10 107.6(3) . . ?
O6 C9 C8 107.7(3) . . ?
O6 C9 C7 105.6(3) . . ?
C8 C9 C10 115.9(3) . . ?
C8 C9 C7 106.7(3) . . ?
C7 C9 C10 112.7(3) . . ?
C33 O12 K3 110.3(4) . . ?
C32 O12 K3 114.5(4) . . ?
C32 O12 C33 112.1(6) . . ?
F4 C2 C3 113.0(3) . . ?
F6 C2 F4 106.6(4) . . ?
F6 C2 C3 112.6(3) . . ?
F5 C2 F4 106.1(3) . . ?
F5 C2 F6 106.4(4) . . ?
F5 C2 C3 111.6(3) . . ?
F3 C1 F2 106.3(3) . . ?
F3 C1 C3 114.6(3) . . ?
F1 C1 F3 108.0(3) . . ?
F1 C1 F2 105.8(3) . . ?
F1 C1 C3 111.5(3) . . ?
F2 C1 C3 110.2(3) . . ?
F7 C5 C6 113.3(3) . . ?
F8 C5 F7 108.2(4) . . ?
F8 C5 F9 106.3(4) . . ?
F8 C5 C6 111.7(3) . . ?
F9 C5 F7 106.2(3) . . ?
F9 C5 C6 110.8(4) . . ?
F32 C8 F31 106.0(4) . . ?
F32 C8 F33 106.8(4) . . ?
F32 C8 C9 112.6(3) . . ?
F31 C8 F33 105.9(3) . . ?
F31 C8 C9 111.1(3) . . ?
F33 C8 C9 113.8(4) . . ?
F22 C12 F24 105.7(4) . . ?
F22 C12 F23 107.5(4) . . ?
F22 C12 C10 111.7(3) . . ?
F24 C12 F23 106.1(3) . . ?
F24 C12 C10 111.5(4) . . ?
F23 C12 C10 113.8(4) . . ?
F13 C15 C14 113.0(3) . . ?
F15 C15 F13 105.6(3) . . ?
F15 C15 C14 111.0(4) . . ?
F14 C15 F13 107.5(4) . . ?
F14 C15 F15 106.1(4) . . ?
F14 C15 C14 113.0(3) . . ?
O10 C36 H36A 109.8 . . ?
O10 C36 H36B 109.8 . . ?
O10 C36 C35 109.5(5) . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
F28 C7 F29 106.1(4) . . ?
F28 C7 C9 113.6(4) . . ?
F30 C7 F28 107.7(4) . . ?
F30 C7 F29 106.5(4) . . ?
F30 C7 C9 112.8(4) . . ?
F29 C7 C9 109.7(4) . . ?
F25 C11 C10 112.6(4) . . ?
F26 C11 F25 107.0(4) . . ?
F26 C11 F27 106.4(4) . . ?
F26 C11 C10 113.2(4) . . ?
F27 C11 F25 105.3(4) . . ?
F27 C11 C10 111.8(4) . . ?
O7 C22 H22A 109.8 . . ?
O7 C22 H22B 109.8 . . ?
O7 C22 C21 109.3(4) . . ?
H22A C22 H22B 108.3 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
O8 C20 C19 109.8(5) . . ?
O8 C20 H20A 111(3) . . ?
O8 C20 H20B 111(4) . . ?
C19 C20 H20A 106(3) . . ?
C19 C20 H20B 105(4) . . ?
H20A C20 H20B 113(5) . . ?
O9 C19 C20 108.9(5) . . ?
O9 C19 H19A 111(3) . . ?
O9 C19 H19B 110(4) . . ?
C20 C19 H19A 107(3) . . ?
C20 C19 H19B 113(4) . . ?
H19A C19 H19B 107(5) . . ?
O7 C23 H23A 109.8 . . ?
O7 C23 H23B 109.8 . . ?
O7 C23 C24 109.2(4) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
F17 C18 F16 107.9(4) . . ?
F17 C18 F18 105.7(4) . . ?
F17 C18 C17 112.3(4) . . ?
F16 C18 F18 106.2(4) . . ?
F16 C18 C17 113.6(4) . . ?
F18 C18 C17 110.6(4) . . ?
O8 C21 C22 109.9(4) . . ?
O8 C21 H21A 109.7 . . ?
O8 C21 H21B 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
O10 C25 H25A 109.9 . . ?
O10 C25 H25B 109.9 . . ?
O10 C25 C26 108.8(4) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
O11 C35 C36 108.4(5) . . ?
O11 C35 H35A 110.0 . . ?
O11 C35 H35B 110.0 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
O15 C26 C25 109.4(5) . . ?
O15 C26 H26A 109.8 . . ?
O15 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
O9 C24 C23 108.9(4) 2_777 . ?
O9 C24 H24A 109.9 2_777 . ?
O9 C24 H24B 109.9 2_777 . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O13 C30 H30A 109.6 . . ?
O13 C30 H30B 109.6 . . ?
O13 C30 C29 110.2(5) . . ?
H30A C30 H30B 108.1 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
O12 C33 H33A 109.9 . . ?
O12 C33 H33B 109.9 . . ?
O12 C33 C34 108.9(6) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
O15 C27 H27A 109.5 . . ?
O15 C27 H27B 109.5 . . ?
O15 C27 C28 110.7(5) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
O14 C28 C27 108.5(4) . . ?
O14 C28 H28A 110.0 . . ?
O14 C28 H28B 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O14 C29 C30 110.3(5) . . ?
O14 C29 H29A 109.6 . . ?
O14 C29 H29B 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
O13 C31 H31A 109.5 . . ?
O13 C31 H31B 109.5 . . ?
O13 C31 C32 110.5(6) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
O12 C32 C31 108.2(7) . . ?
O12 C32 H32A 110.1 . . ?
O12 C32 H32B 110.1 . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
O11 C34 C33 109.7(6) . . ?
O11 C34 H34A 109.7 . . ?
O11 C34 H34B 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C1AA C2AA H2AA 109.5 . . ?
C1AA C2AA H2AB 109.5 . . ?
C1AA C2AA H2AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C1AA C4AA H4AA 109.5 . . ?
C1AA C4AA H4AB 109.5 . . ?
C1AA C4AA H4AC 109.5 . . ?
C0AA O0AA K3 148.9(13) . . ?
C1AA O1AA K3 139(3) . . ?
O0AA C0AA C3AA 110.8(17) . . ?
O0AA C0AA C5AA 126.3(19) . . ?
C3AA C0AA C5AA 122(2) . . ?
C4AA C1AA C2AA 109(3) . . ?
O1AA C1AA C2AA 104(3) . . ?
O1AA C1AA C4AA 119(4) . . ?
C0AA C3AA H3AA 109.5 . . ?
C0AA C3AA H3AB 109.5 . . ?
C0AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C0AA C5AA H5AA 109.5 . . ?
C0AA C5AA H5AB 109.5 . . ?
C0AA C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.130 0.183 0.221 20.4 0.9 ?
2 0.130 0.817 0.779 20.4 1.0 ?
3 0.500 0.500 0.000 135.8 33.0 ?
4 0.500 1.000 0.000 23.1 0.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lhd553_0m_a_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1990098'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_audit_creation_date             2020-04-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C40 H32 F48 K4 O12 Sn2)'
_chemical_formula_sum            'C20 H16 F24 K2 O6 Sn'
_chemical_formula_weight         1005.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.6806(14)
_cell_length_b                   12.1477(10)
_cell_length_c                   14.6638(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.237(5)
_cell_angle_gamma                90
_cell_volume                     2958.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0793 before and 0.0746 after correction. The Ratio of minimum to maximum transmission is 0.9161. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11885
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3119
_reflns_number_total             3676
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+11.8516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2AA) = Uanis(C4AA)
Uanis(C1AA) = Uanis(C4AA)
Uanis(C3AA) = Uanis(C2AA)
3. Others
 Fixed Sof: H3AA(0.4) H3AB(0.4) H3AC(0.6) H3AD(0.6) H1AA(0.4) H1AB(0.4)
 H1AC(0.6) H1AD(0.6) C4AA(0.4) H4AA(0.4) H4AB(0.4) C2AA(0.6) H2AA(0.6) H2AB(0.6)
4.a Secondary CH2 refined with riding coordinates:
 C3AA(H3AA,H3AB), C3AA(H3AC,H3AD), C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C1AA(H1AC,
 H1AD), C4AA(H4AA,H4AB), C2AA(H2AA,H2AB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.5000 0.55897(2) 0.2500 0.01263(10) Uani 1 2 d S T P . .
K1 K 0.45098(4) 0.36101(7) 0.45171(5) 0.02013(17) Uani 1 1 d . . . . .
F10 F 0.44701(11) 0.26828(16) 0.16903(15) 0.0210(4) Uani 1 1 d . . . . .
F12 F 0.39170(12) 0.22759(17) 0.29071(16) 0.0242(5) Uani 1 1 d . . . . .
F11 F 0.32241(12) 0.21742(18) 0.16028(16) 0.0266(5) Uani 1 1 d . . . . .
F5 F 0.24988(12) 0.3672(2) 0.03719(16) 0.0287(5) Uani 1 1 d . . . . .
F7 F 0.24948(12) 0.50033(18) 0.28892(15) 0.0226(5) Uani 1 1 d . . . . .
F2 F 0.32289(13) 0.64671(19) 0.05698(16) 0.0286(5) Uani 1 1 d . . . . .
F1 F 0.32717(12) 0.63740(17) 0.20230(15) 0.0219(5) Uani 1 1 d . . . . .
F3 F 0.22722(12) 0.5649(2) 0.11797(16) 0.0273(5) Uani 1 1 d . . . . .
F6 F 0.37239(12) 0.3239(2) 0.01635(16) 0.0278(5) Uani 1 1 d . . . . .
F8 F 0.27741(12) 0.33871(18) 0.34047(15) 0.0241(5) Uani 1 1 d . . . . .
F9 F 0.21117(12) 0.3583(2) 0.20841(16) 0.0283(5) Uani 1 1 d . . . . .
O2 O 0.41004(13) 0.44542(19) 0.28427(16) 0.0142(5) Uani 1 1 d . . . . .
O1 O 0.43540(13) 0.49718(19) 0.11451(16) 0.0144(5) Uani 1 1 d . . . . .
F4 F 0.32261(14) 0.4748(2) -0.03733(16) 0.0325(5) Uani 1 1 d . . . . .
C3 C 0.3072(2) 0.5795(3) 0.1260(3) 0.0192(7) Uani 1 1 d . . . . .
C6 C 0.3778(2) 0.2778(3) 0.2088(3) 0.0182(7) Uani 1 1 d . . . . .
C2 C 0.35430(18) 0.4011(3) 0.2204(2) 0.0149(6) Uani 1 1 d . . . . .
C4 C 0.3243(2) 0.4074(3) 0.0355(3) 0.0215(7) Uani 1 1 d . . . . .
C1 C 0.35692(19) 0.4699(3) 0.1237(2) 0.0156(7) Uani 1 1 d . . . . .
C5 C 0.2719(2) 0.4007(3) 0.2637(3) 0.0203(7) Uani 1 1 d . . . . .
O3 O 0.4730(2) 0.1753(4) 0.5493(4) 0.0853(17) Uani 1 1 d . . . . .
C3AA C 0.5452(4) 0.1403(7) 0.6040(7) 0.099(3) Uani 1 1 d . . . . .
H3AA H 0.5467 0.1622 0.6692 0.118 Uiso 0.4 1 calc R . . A 1
H3AB H 0.5956 0.1616 0.5778 0.118 Uiso 0.4 1 calc R . . A 1
H3AC H 0.5912 0.1367 0.5659 0.118 Uiso 0.6 1 calc R . . B 2
H3AD H 0.5587 0.1928 0.6547 0.118 Uiso 0.6 1 calc R . . B 2
C0AA C 0.4087(4) 0.1177(7) 0.5888(8) 0.113(4) Uani 1 1 d . . . . .
H0AA H 0.3885 0.1628 0.6381 0.136 Uiso 1 1 calc R . . . .
H0AB H 0.3635 0.1049 0.5413 0.136 Uiso 1 1 calc R . . . .
C1AA C 0.4383(6) 0.0148(9) 0.6252(11) 0.178(7) Uani 1 1 d . . . . .
H1AA H 0.3963 -0.0424 0.6137 0.214 Uiso 0.4 1 calc R . . C 1
H1AB H 0.4511 0.0214 0.6922 0.214 Uiso 0.4 1 calc R . . C 1
H1AC H 0.4250 -0.0460 0.5814 0.214 Uiso 0.6 1 calc R . . D 2
H1AD H 0.4157 -0.0022 0.6837 0.214 Uiso 0.6 1 calc R . . D 2
C4AA C 0.5136(17) -0.019(2) 0.581(3) 0.178(7) Uani 0.4 1 d . . . E 1
H4AA H 0.5042 -0.0398 0.5154 0.214 Uiso 0.4 1 calc R . . E 1
H4AB H 0.5481 -0.0735 0.6162 0.214 Uiso 0.4 1 calc R . . E 1
C2AA C 0.5288(7) 0.0330(12) 0.6397(12) 0.099(3) Uani 0.6 1 d . . . E 2
H2AA H 0.5472 0.0292 0.7058 0.118 Uiso 0.6 1 calc R . . E 2
H2AB H 0.5574 -0.0243 0.6073 0.118 Uiso 0.6 1 calc R . . E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 K1 3.9550(8) 2_655 ?
Sn1 K1 3.9550(8) . ?
Sn1 O2 2.132(2) 2_655 ?
Sn1 O2 2.132(2) . ?
Sn1 O1 2.298(2) . ?
Sn1 O1 2.298(2) 2_655 ?
K1 K1 3.9572(16) 5_666 ?
K1 F10 2.802(2) 2_655 ?
K1 F12 2.958(2) . ?
K1 F2 2.749(2) 6_566 ?
K1 F6 2.975(2) 2_655 ?
K1 F8 3.202(2) . ?
K1 O2 2.691(2) . ?
K1 O1 2.974(2) 6_566 ?
K1 O1 2.758(2) 2_655 ?
K1 F4 2.942(3) 6_566 ?
K1 O3 2.679(4) . ?
F10 K1 2.802(2) 2_655 ?
F10 C6 1.345(4) . ?
F12 C6 1.348(4) . ?
F11 C6 1.334(4) . ?
F5 C4 1.336(4) . ?
F7 C5 1.330(4) . ?
F2 K1 2.749(2) 6_565 ?
F2 C3 1.345(4) . ?
F1 C3 1.338(4) . ?
F3 C3 1.340(4) . ?
F6 K1 2.975(2) 2_655 ?
F6 C4 1.339(4) . ?
F8 C5 1.351(4) . ?
F9 C5 1.341(4) . ?
O2 C2 1.369(4) . ?
O1 K1 2.974(2) 6_565 ?
O1 K1 2.758(2) 2_655 ?
O1 C1 1.369(4) . ?
F4 K1 2.942(3) 6_565 ?
F4 C4 1.344(5) . ?
C3 C1 1.571(5) . ?
C6 C2 1.562(5) . ?
C2 C1 1.649(5) . ?
C2 C5 1.565(4) . ?
C4 C1 1.555(5) . ?
O3 C3AA 1.449(8) . ?
O3 C0AA 1.445(8) . ?
C3AA C4AA 2.03(3) . ?
C3AA C2AA 1.440(14) . ?
C0AA C1AA 1.430(11) . ?
C1AA C4AA 1.52(3) . ?
C1AA C2AA 1.522(15) . ?

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
K1 Sn1 K1 105.11(3) . 2_655 ?
O2 Sn1 K1 88.91(6) 2_655 . ?
O2 Sn1 K1 39.85(6) 2_655 2_655 ?
O2 Sn1 K1 88.91(6) . 2_655 ?
O2 Sn1 K1 39.85(6) . . ?
O2 Sn1 O2 99.36(12) 2_655 . ?
O2 Sn1 O1 73.01(8) 2_655 2_655 ?
O2 Sn1 O1 82.50(8) . 2_655 ?
O2 Sn1 O1 73.01(8) . . ?
O2 Sn1 O1 82.50(8) 2_655 . ?
O1 Sn1 K1 42.90(5) . 2_655 ?
O1 Sn1 K1 42.90(6) 2_655 . ?
O1 Sn1 K1 109.59(6) . . ?
O1 Sn1 K1 109.59(6) 2_655 2_655 ?
O1 Sn1 O1 141.87(12) . 2_655 ?
Sn1 K1 K1 69.02(2) . 5_666 ?
F10 K1 Sn1 65.98(4) 2_655 . ?
F10 K1 K1 108.31(5) 2_655 5_666 ?
F10 K1 F12 56.87(6) 2_655 . ?
F10 K1 F6 52.31(6) 2_655 2_655 ?
F10 K1 F8 102.54(6) 2_655 . ?
F10 K1 O1 147.42(6) 2_655 6_566 ?
F10 K1 F4 142.59(7) 2_655 6_566 ?
F12 K1 Sn1 79.23(4) . . ?
F12 K1 K1 148.23(5) . 5_666 ?
F12 K1 F6 107.25(7) . 2_655 ?
F12 K1 F8 47.65(6) . . ?
F12 K1 O1 155.57(6) . 6_566 ?
F2 K1 Sn1 131.68(6) 6_566 . ?
F2 K1 K1 98.35(5) 6_566 5_666 ?
F2 K1 F10 152.75(7) 6_566 2_655 ?
F2 K1 F12 102.07(6) 6_566 . ?
F2 K1 F6 135.69(7) 6_566 2_655 ?
F2 K1 F8 64.55(6) 6_566 . ?
F2 K1 O1 144.33(7) 6_566 2_655 ?
F2 K1 O1 55.93(6) 6_566 6_566 ?
F2 K1 F4 52.09(7) 6_566 6_566 ?
F6 K1 Sn1 86.59(4) 2_655 . ?
F6 K1 K1 72.67(5) 2_655 5_666 ?
F6 K1 F8 154.64(7) 2_655 . ?
F8 K1 Sn1 84.81(4) . . ?
F8 K1 K1 125.41(5) . 5_666 ?
O2 K1 Sn1 30.50(5) . . ?
O2 K1 K1 93.64(6) . 5_666 ?
O2 K1 F10 72.23(7) . 2_655 ?
O2 K1 F12 56.09(7) . . ?
O2 K1 F2 112.33(7) . 6_566 ?
O2 K1 F6 111.51(7) . 2_655 ?
O2 K1 F8 54.91(6) . . ?
O2 K1 O1 118.57(7) . 6_566 ?
O2 K1 O1 64.88(7) . 2_655 ?
O2 K1 F4 70.49(7) . 6_566 ?
O1 K1 Sn1 106.70(5) 6_566 . ?
O1 K1 Sn1 34.55(5) 2_655 . ?
O1 K1 K1 48.66(5) 2_655 5_666 ?
O1 K1 K1 44.12(5) 6_566 5_666 ?
O1 K1 F10 62.75(6) 2_655 2_655 ?
O1 K1 F12 103.76(7) 2_655 . ?
O1 K1 F6 96.85(7) 6_566 2_655 ?
O1 K1 F6 56.22(6) 2_655 2_655 ?
O1 K1 F8 119.32(7) 2_655 . ?
O1 K1 F8 108.46(6) 6_566 . ?
O1 K1 O1 92.78(7) 2_655 6_566 ?
O1 K1 F4 98.02(7) 2_655 6_566 ?
F4 K1 Sn1 80.20(5) 6_566 . ?
F4 K1 K1 71.39(5) 6_566 5_666 ?
F4 K1 F12 102.90(6) 6_566 . ?
F4 K1 F6 144.06(8) 6_566 2_655 ?
F4 K1 F8 57.07(6) 6_566 . ?
F4 K1 O1 56.36(6) 6_566 6_566 ?
O3 K1 Sn1 152.13(12) . . ?
O3 K1 K1 119.70(13) . 5_666 ?
O3 K1 F10 86.42(13) . 2_655 ?
O3 K1 F12 89.11(14) . . ?
O3 K1 F2 75.33(12) . 6_566 ?
O3 K1 F6 72.72(9) . 2_655 ?
O3 K1 F8 105.92(10) . . ?
O3 K1 O2 145.02(15) . . ?
O3 K1 O1 94.40(15) . 6_566 ?
O3 K1 O1 128.92(10) . 2_655 ?
O3 K1 F4 127.35(12) . 6_566 ?
C6 F10 K1 146.6(2) . 2_655 ?
C6 F12 K1 118.74(19) . . ?
C3 F2 K1 128.09(19) . 6_565 ?
C4 F6 K1 117.1(2) . 2_655 ?
C5 F8 K1 111.52(18) . . ?
Sn1 O2 K1 109.65(9) . . ?
C2 O2 Sn1 122.8(2) . . ?
C2 O2 K1 125.08(19) . . ?
Sn1 O1 K1 115.87(9) . 6_565 ?
Sn1 O1 K1 102.55(8) . 2_655 ?
K1 O1 K1 87.22(7) 2_655 6_565 ?
C1 O1 Sn1 111.78(19) . . ?
C1 O1 K1 111.95(19) . 6_565 ?
C1 O1 K1 125.70(19) . 2_655 ?
C4 F4 K1 119.6(2) . 6_565 ?
F2 C3 C1 111.0(3) . . ?
F1 C3 F2 105.0(3) . . ?
F1 C3 F3 108.3(3) . . ?
F1 C3 C1 111.8(3) . . ?
F3 C3 F2 106.0(3) . . ?
F3 C3 C1 114.2(3) . . ?
F10 C6 F12 105.3(3) . . ?
F10 C6 C2 111.3(3) . . ?
F12 C6 C2 111.2(3) . . ?
F11 C6 F10 107.5(3) . . ?
F11 C6 F12 106.3(3) . . ?
F11 C6 C2 114.6(3) . . ?
O2 C2 C6 106.8(3) . . ?
O2 C2 C1 108.6(3) . . ?
O2 C2 C5 106.9(3) . . ?
C6 C2 C1 111.5(3) . . ?
C6 C2 C5 106.2(3) . . ?
C5 C2 C1 116.3(3) . . ?
F5 C4 F6 107.6(3) . . ?
F5 C4 F4 106.6(3) . . ?
F5 C4 C1 114.7(3) . . ?
F6 C4 F4 105.3(3) . . ?
F6 C4 C1 111.9(3) . . ?
F4 C4 C1 110.1(3) . . ?
O1 C1 C3 108.0(3) . . ?
O1 C1 C2 107.9(3) . . ?
O1 C1 C4 107.6(3) . . ?
C3 C1 C2 110.8(3) . . ?
C4 C1 C3 106.6(3) . . ?
C4 C1 C2 115.6(3) . . ?
F7 C5 F8 105.9(3) . . ?
F7 C5 F9 107.5(3) . . ?
F7 C5 C2 112.9(3) . . ?
F8 C5 C2 110.2(3) . . ?
F9 C5 F8 106.2(3) . . ?
F9 C5 C2 113.5(3) . . ?
C3AA O3 K1 127.5(4) . . ?
C0AA O3 K1 123.5(4) . . ?
C0AA O3 C3AA 104.3(5) . . ?
O3 C3AA C4AA 89.8(10) . . ?
C2AA C3AA O3 106.9(7) . . ?
C1AA C0AA O3 109.2(6) . . ?
C0AA C1AA C4AA 110.3(12) . . ?
C0AA C1AA C2AA 103.3(8) . . ?
C1AA C4AA C3AA 83.2(17) . . ?
C3AA C2AA C1AA 107.5(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lhd528_0m_a_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1990096'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2020-04-17 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_audit_creation_date             2017-11-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 F36 O6 Sn, 2(C6 H16 N), 2(C3 H6 O)'
_chemical_formula_sum            'C36 H44 F36 N2 O8 Sn'
_chemical_formula_weight         1435.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3859(9)
_cell_length_b                   14.3035(11)
_cell_length_c                   15.7748(13)
_cell_angle_alpha                82.239(2)
_cell_angle_beta                 80.467(2)
_cell_angle_gamma                70.003(2)
_cell_volume                     2580.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6660
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.438
_cell_measurement_theta_min      2.331
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_correction_T_min  0.5193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0467 before and 0.0433 after correction. The Ratio of minimum to maximum transmission is 0.9219. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34045
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         1.764
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9984
_reflns_number_total             12802
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         12802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+0.5754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C28(H28A,H28B), C26(H26A,H26B), C21(H21A,H21B), C23(H23A,
 H23B), C20(H20A,H20B)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C27(H27A,H27B,H27C), C19(H19A,H19B,H19C), C22(H22A,H22B,
 H22C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C36(H36A,H36B,H36C), C34(H34A,
 H34B,H34C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.21883(2) 0.29957(2) 0.24627(2) 0.01071(5) Uani 1 1 d . . . . .
F12 F 0.07480(12) 0.13910(10) 0.22489(9) 0.0184(3) Uani 1 1 d . . . . .
F1 F 0.31354(12) 0.32116(10) 0.03140(9) 0.0200(3) Uani 1 1 d . . . . .
F10 F 0.02365(12) 0.12925(10) 0.10258(9) 0.0225(3) Uani 1 1 d . . . . .
F4 F 0.24335(12) 0.01696(10) 0.14531(9) 0.0224(3) Uani 1 1 d . . . . .
F17 F 0.04187(11) 0.59486(10) 0.15840(9) 0.0190(3) Uani 1 1 d . . . . .
F20 F 0.53259(12) 0.42271(11) 0.12659(10) 0.0270(4) Uani 1 1 d . . . . .
F14 F 0.24380(12) 0.65953(10) 0.25816(10) 0.0235(3) Uani 1 1 d . . . . .
F16 F 0.18096(11) 0.48909(9) 0.08764(9) 0.0161(3) Uani 1 1 d . . . . .
F21 F 0.38640(12) 0.48248(10) 0.05830(9) 0.0222(3) Uani 1 1 d . . . . .
F11 F -0.06862(12) 0.25439(10) 0.17768(10) 0.0218(3) Uani 1 1 d . . . . .
F15 F 0.07030(12) 0.65555(10) 0.28962(10) 0.0225(3) Uani 1 1 d . . . . .
F8 F 0.09532(13) 0.23538(10) -0.03962(9) 0.0245(3) Uani 1 1 d . . . . .
F32 F 0.23677(13) 0.05919(10) 0.32330(9) 0.0233(3) Uani 1 1 d . . . . .
O3 O 0.15072(13) 0.44776(11) 0.26911(10) 0.0123(3) Uani 1 1 d . . . . .
F6 F 0.24130(13) 0.06066(10) 0.00929(9) 0.0255(4) Uani 1 1 d . . . . .
F23 F 0.51768(12) 0.36191(11) 0.28400(10) 0.0278(4) Uani 1 1 d . . . . .
F18 F 0.19488(12) 0.63231(10) 0.10437(9) 0.0200(3) Uani 1 1 d . . . . .
F7 F 0.11513(13) 0.37222(10) -0.01458(9) 0.0238(3) Uani 1 1 d . . . . .
F2 F 0.32134(13) 0.21339(11) -0.05466(9) 0.0243(3) Uani 1 1 d . . . . .
F13 F 0.19888(13) 0.56751(10) 0.36866(9) 0.0257(4) Uani 1 1 d . . . . .
F33 F 0.40222(13) 0.02319(10) 0.36447(10) 0.0286(4) Uani 1 1 d . . . . .
F30 F 0.15363(12) 0.38426(10) 0.44601(9) 0.0235(3) Uani 1 1 d . . . . .
F19 F 0.42184(13) 0.57483(10) 0.13983(10) 0.0262(4) Uani 1 1 d . . . . .
O2 O 0.10718(13) 0.32571(11) 0.15651(10) 0.0119(3) Uani 1 1 d . . . . .
F5 F 0.39870(12) 0.02167(10) 0.06612(10) 0.0267(4) Uani 1 1 d . . . . .
F24 F 0.35512(13) 0.39954(10) 0.36358(9) 0.0237(3) Uani 1 1 d . . . . .
F29 F 0.08155(13) 0.30700(11) 0.55583(9) 0.0297(4) Uani 1 1 d . . . . .
F3 F 0.44749(12) 0.18041(11) 0.03325(9) 0.0234(3) Uani 1 1 d . . . . .
O4 O 0.35526(13) 0.34935(11) 0.19642(10) 0.0127(3) Uani 1 1 d . . . . .
F31 F 0.26028(14) 0.00420(11) 0.45564(10) 0.0308(4) Uani 1 1 d . . . . .
F9 F -0.04261(12) 0.34262(11) 0.03241(9) 0.0258(4) Uani 1 1 d . . . . .
F22 F 0.42860(13) 0.51446(10) 0.30906(10) 0.0269(4) Uani 1 1 d . . . . .
F34 F 0.26689(14) 0.13121(12) 0.56493(10) 0.0347(4) Uani 1 1 d . . . . .
O6 O 0.09183(14) 0.27119(11) 0.33631(10) 0.0146(4) Uani 1 1 d . . . . .
F25 F 0.06281(15) 0.12847(12) 0.53641(10) 0.0371(4) Uani 1 1 d . . . . .
F27 F 0.03841(14) 0.10705(11) 0.40943(10) 0.0306(4) Uani 1 1 d . . . . .
F28 F -0.02316(12) 0.39238(11) 0.45812(10) 0.0276(4) Uani 1 1 d . . . . .
F35 F 0.31991(13) 0.25710(11) 0.50942(10) 0.0303(4) Uani 1 1 d . . . . .
F36 F 0.42867(14) 0.10982(12) 0.48322(10) 0.0359(4) Uani 1 1 d . . . . .
O1 O 0.29742(13) 0.17798(11) 0.17479(10) 0.0132(4) Uani 1 1 d . . . . .
O5 O 0.31250(14) 0.22120(11) 0.34473(10) 0.0153(4) Uani 1 1 d . . . . .
F26 F -0.07425(13) 0.23488(12) 0.47183(11) 0.0353(4) Uani 1 1 d . . . . .
N2 N 0.77859(17) 0.52409(14) 0.28090(13) 0.0161(4) Uani 1 1 d . . . . .
H2 H 0.695401 0.566826 0.282964 0.019 Uiso 1 1 calc R . . . .
N1 N 0.65494(18) 0.09922(15) 0.21400(14) 0.0203(5) Uani 1 1 d . . . . .
H1 H 0.738875 0.058134 0.207212 0.024 Uiso 1 1 calc R . . . .
C5 C 0.1200(2) 0.25048(17) 0.10662(15) 0.0125(5) Uani 1 1 d . . . . .
C8 C 0.2101(2) 0.51022(17) 0.22948(15) 0.0131(5) Uani 1 1 d . . . . .
C2 C 0.2582(2) 0.18016(17) 0.09830(15) 0.0130(5) Uani 1 1 d . . . . .
C10 C 0.4208(2) 0.48261(18) 0.13334(17) 0.0190(6) Uani 1 1 d . . . . .
C14 C 0.1181(2) 0.23676(18) 0.41807(15) 0.0175(5) Uani 1 1 d . . . . .
C30 C 0.8062(2) 0.68903(17) 0.27983(17) 0.0211(6) Uani 1 1 d . . . . .
H30A H 0.826663 0.692486 0.217027 0.032 Uiso 1 1 calc GR . . . .
H30B H 0.846755 0.724358 0.305055 0.032 Uiso 1 1 calc GR . . . .
H30C H 0.722360 0.720268 0.294005 0.032 Uiso 1 1 calc GR . . . .
C4 C 0.0376(2) 0.19233(17) 0.15319(16) 0.0171(5) Uani 1 1 d . . . . .
C3 C 0.2839(2) 0.06987(18) 0.07930(16) 0.0186(6) Uani 1 1 d . . . . .
C29 C 0.8414(2) 0.58064(18) 0.31606(16) 0.0187(5) Uani 1 1 d . . . . .
H29A H 0.925996 0.548991 0.301125 0.022 Uiso 1 1 calc R . . . .
H29B H 0.823945 0.577364 0.379729 0.022 Uiso 1 1 calc R . . . .
C7 C 0.1818(2) 0.59781(18) 0.28734(16) 0.0175(5) Uani 1 1 d . . . . .
C28 C 0.8247(2) 0.50560(19) 0.18791(16) 0.0184(5) Uani 1 1 d . . . . .
H28A H 0.897274 0.447935 0.185240 0.022 Uiso 1 1 calc R . . . .
H28B H 0.843012 0.564805 0.157937 0.022 Uiso 1 1 calc R . . . .
C12 C 0.4115(2) 0.43131(18) 0.29301(18) 0.0204(6) Uani 1 1 d . . . . .
C9 C 0.1582(2) 0.55708(17) 0.14358(16) 0.0149(5) Uani 1 1 d . . . . .
C13 C 0.0831(2) 0.33061(19) 0.47000(16) 0.0215(6) Uani 1 1 d . . . . .
C11 C 0.3486(2) 0.44314(17) 0.21164(16) 0.0144(5) Uani 1 1 d . . . . .
C6 C 0.0726(2) 0.30012(18) 0.02002(16) 0.0171(5) Uani 1 1 d . . . . .
C27 C 0.7381(2) 0.4848(2) 0.14228(17) 0.0244(6) Uani 1 1 d . . . . .
H27A H 0.767661 0.479279 0.080930 0.037 Uiso 1 1 calc GR . . . .
H27B H 0.664268 0.539522 0.148541 0.037 Uiso 1 1 calc GR . . . .
H27C H 0.726324 0.422090 0.167816 0.037 Uiso 1 1 calc GR . . . .
C1 C 0.3346(2) 0.22503(18) 0.02597(16) 0.0182(5) Uani 1 1 d . . . . .
C26 C 0.7829(2) 0.42800(18) 0.33449(18) 0.0246(6) Uani 1 1 d . . . . .
H26A H 0.863955 0.390966 0.344566 0.029 Uiso 1 1 calc R . . . .
H26B H 0.757322 0.386354 0.302153 0.029 Uiso 1 1 calc R . . . .
C18 C 0.2880(2) 0.06465(19) 0.38927(17) 0.0222(6) Uani 1 1 d . . . . .
C19 C 0.6300(2) -0.06756(19) 0.21695(19) 0.0291(7) Uani 1 1 d . . . . .
H19A H 0.588521 -0.103244 0.193202 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.614795 -0.073684 0.280077 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.713400 -0.096435 0.198870 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.2587(2) 0.17494(18) 0.41164(16) 0.0177(5) Uani 1 1 d . . . . .
O8 O 0.55035(18) 0.66681(16) 0.2864(2) 0.0711(9) Uani 1 1 d . . . . .
C16 C 0.3173(2) 0.1690(2) 0.49345(17) 0.0257(6) Uani 1 1 d . . . . .
C22 C 0.7031(3) 0.1463(2) 0.3480(2) 0.0389(8) Uani 1 1 d . . . . .
H22A H 0.707140 0.210808 0.320392 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.779884 0.095541 0.339554 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.677547 0.151674 0.409889 0.058 Uiso 1 1 calc GR . . . .
C25 C 0.7072(3) 0.4446(2) 0.42067(19) 0.0375(8) Uani 1 1 d . . . . .
H25A H 0.627653 0.484630 0.411212 0.056 Uiso 1 1 calc GR . . . .
H25B H 0.736965 0.479955 0.455383 0.056 Uiso 1 1 calc GR . . . .
H25C H 0.708006 0.380013 0.451148 0.056 Uiso 1 1 calc GR . . . .
C15 C 0.0372(2) 0.1752(2) 0.45922(18) 0.0262(6) Uani 1 1 d . . . . .
C21 C 0.6177(2) 0.1165(2) 0.30810(17) 0.0260(6) Uani 1 1 d . . . . .
H21A H 0.608434 0.054626 0.340053 0.031 Uiso 1 1 calc R . . . .
H21B H 0.541383 0.169664 0.314323 0.031 Uiso 1 1 calc R . . . .
C23 C 0.6422(2) 0.19627(18) 0.15932(17) 0.0252(6) Uani 1 1 d . . . . .
H23A H 0.668724 0.239632 0.188962 0.030 Uiso 1 1 calc R . . . .
H23B H 0.559175 0.230686 0.153562 0.030 Uiso 1 1 calc R . . . .
C20 C 0.5891(2) 0.04149(18) 0.18409(17) 0.0224(6) Uani 1 1 d . . . . .
H20A H 0.598671 0.047071 0.120245 0.027 Uiso 1 1 calc R . . . .
H20B H 0.505551 0.071071 0.204592 0.027 Uiso 1 1 calc R . . . .
C24 C 0.7104(2) 0.1825(2) 0.06972(19) 0.0329(7) Uani 1 1 d . . . . .
H24A H 0.703570 0.248060 0.038715 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.679564 0.145153 0.037878 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.792164 0.145524 0.074869 0.049 Uiso 1 1 calc GR . . . .
O7 O 0.88617(19) -0.02330(17) 0.1847(2) 0.0829(11) Uani 1 1 d . . . . .
C36 C 1.0630(3) -0.1149(2) 0.1111(2) 0.0401(8) Uani 1 1 d . . . . .
H36A H 1.016727 -0.101720 0.063385 0.060 Uiso 1 1 calc GR . . . .
H36B H 1.096980 -0.187209 0.123859 0.060 Uiso 1 1 calc GR . . . .
H36C H 1.124937 -0.085435 0.094808 0.060 Uiso 1 1 calc GR . . . .
C34 C 1.0419(3) -0.0838(2) 0.2691(2) 0.0548(11) Uani 1 1 d . . . . .
H34A H 0.987008 -0.042005 0.312166 0.082 Uiso 1 1 calc GR . . . .
H34B H 1.111803 -0.064239 0.256026 0.082 Uiso 1 1 calc GR . . . .
H34C H 1.062726 -0.154009 0.291788 0.082 Uiso 1 1 calc GR . . . .
C32 C 0.4586(3) 0.7318(2) 0.2957(2) 0.0378(8) Uani 1 1 d . . . . .
C35 C 0.9875(3) -0.0702(2) 0.1888(2) 0.0389(9) Uani 1 1 d . . . . .
C31 C 0.4091(3) 0.7957(3) 0.2211(3) 0.0687(13) Uani 1 1 d . . . . .
H31A H 0.394532 0.865782 0.229642 0.103 Uiso 1 1 calc GR . . . .
H31B H 0.336121 0.786139 0.215222 0.103 Uiso 1 1 calc GR . . . .
H31C H 0.463711 0.777760 0.168657 0.103 Uiso 1 1 calc GR . . . .
C33 C 0.3912(4) 0.7504(3) 0.3822(3) 0.0835(15) Uani 1 1 d . . . . .
H33A H 0.436302 0.706486 0.426255 0.125 Uiso 1 1 calc GR . . . .
H33B H 0.318353 0.736757 0.384634 0.125 Uiso 1 1 calc GR . . . .
H33C H 0.374386 0.820206 0.392831 0.125 Uiso 1 1 calc GR . . . .


_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 O3 2.0536(15) . ?
Sn1 O2 2.0516(15) . ?
Sn1 O4 2.0525(16) . ?
Sn1 O6 2.0487(16) . ?
Sn1 O1 2.0620(15) . ?
Sn1 O5 2.0620(16) . ?
F12 C4 1.331(3) . ?
F1 C1 1.321(3) . ?
F10 C4 1.352(3) . ?
F4 C3 1.336(3) . ?
F17 C9 1.346(3) . ?
F20 C10 1.351(3) . ?
F14 C7 1.348(3) . ?
F16 C9 1.329(3) . ?
F21 C10 1.323(3) . ?
F11 C4 1.340(3) . ?
F15 C7 1.343(3) . ?
F8 C6 1.338(3) . ?
F32 C18 1.329(3) . ?
O3 C8 1.370(3) . ?
F6 C3 1.340(3) . ?
F23 C12 1.349(3) . ?
F18 C9 1.345(3) . ?
F7 C6 1.328(3) . ?
F2 C1 1.348(3) . ?
F13 C7 1.325(3) . ?
F33 C18 1.346(3) . ?
F30 C13 1.329(3) . ?
F19 C10 1.341(3) . ?
O2 C5 1.368(3) . ?
F5 C3 1.345(3) . ?
F24 C12 1.325(3) . ?
F29 C13 1.349(3) . ?
F3 C1 1.341(3) . ?
O4 C11 1.367(3) . ?
F31 C18 1.342(3) . ?
F9 C6 1.338(3) . ?
F22 C12 1.340(3) . ?
F34 C16 1.336(3) . ?
O6 C14 1.367(3) . ?
F25 C15 1.339(3) . ?
F27 C15 1.327(3) . ?
F28 C13 1.338(3) . ?
F35 C16 1.331(3) . ?
F36 C16 1.345(3) . ?
O1 C2 1.366(3) . ?
O5 C17 1.369(3) . ?
F26 C15 1.350(3) . ?
N2 H2 1.0000 . ?
N2 C29 1.504(3) . ?
N2 C28 1.507(3) . ?
N2 C26 1.502(3) . ?
N1 H1 1.0000 . ?
N1 C21 1.507(3) . ?
N1 C23 1.506(3) . ?
N1 C20 1.505(3) . ?
C5 C2 1.656(3) . ?
C5 C4 1.562(3) . ?
C5 C6 1.560(3) . ?
C8 C7 1.558(3) . ?
C8 C9 1.565(3) . ?
C8 C11 1.651(3) . ?
C2 C3 1.559(3) . ?
C2 C1 1.572(3) . ?
C10 C11 1.561(3) . ?
C14 C13 1.563(3) . ?
C14 C17 1.655(3) . ?
C14 C15 1.561(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.517(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.513(3) . ?
C12 C11 1.570(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.515(4) . ?
C18 C17 1.569(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.512(3) . ?
C17 C16 1.561(4) . ?
O8 C32 1.198(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C21 1.516(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O7 C35 1.212(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.486(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.491(5) . ?
C32 C31 1.471(5) . ?
C32 C33 1.483(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
O3 Sn1 O1 157.01(6) . . ?
O3 Sn1 O5 109.14(6) . . ?
O2 Sn1 O3 89.09(6) . . ?
O2 Sn1 O4 110.43(6) . . ?
O2 Sn1 O1 78.37(6) . . ?
O2 Sn1 O5 156.49(6) . . ?
O4 Sn1 O3 78.50(6) . . ?
O4 Sn1 O1 87.85(6) . . ?
O4 Sn1 O5 88.27(6) . . ?
O6 Sn1 O3 89.32(6) . . ?
O6 Sn1 O2 87.33(6) . . ?
O6 Sn1 O4 158.03(6) . . ?
O6 Sn1 O1 109.00(6) . . ?
O6 Sn1 O5 78.45(6) . . ?
O1 Sn1 O5 88.60(6) . . ?
C8 O3 Sn1 117.96(13) . . ?
C5 O2 Sn1 118.29(13) . . ?
C11 O4 Sn1 118.53(14) . . ?
C14 O6 Sn1 118.00(15) . . ?
C2 O1 Sn1 117.65(13) . . ?
C17 O5 Sn1 118.20(14) . . ?
C29 N2 H2 107.5 . . ?
C29 N2 C28 110.99(18) . . ?
C28 N2 H2 107.5 . . ?
C26 N2 H2 107.5 . . ?
C26 N2 C29 112.07(19) . . ?
C26 N2 C28 110.97(19) . . ?
C21 N1 H1 107.8 . . ?
C23 N1 H1 107.8 . . ?
C23 N1 C21 111.19(19) . . ?
C20 N1 H1 107.8 . . ?
C20 N1 C21 111.0(2) . . ?
C20 N1 C23 111.1(2) . . ?
O2 C5 C2 107.26(18) . . ?
O2 C5 C4 106.84(18) . . ?
O2 C5 C6 107.35(18) . . ?
C4 C5 C2 112.65(18) . . ?
C6 C5 C2 115.80(19) . . ?
C6 C5 C4 106.50(19) . . ?
O3 C8 C7 107.75(19) . . ?
O3 C8 C9 106.98(19) . . ?
O3 C8 C11 107.97(17) . . ?
C7 C8 C9 106.50(18) . . ?
C7 C8 C11 115.33(19) . . ?
C9 C8 C11 111.94(19) . . ?
O1 C2 C5 107.70(17) . . ?
O1 C2 C3 107.46(19) . . ?
O1 C2 C1 107.15(19) . . ?
C3 C2 C5 115.61(19) . . ?
C3 C2 C1 106.57(18) . . ?
C1 C2 C5 111.97(18) . . ?
F20 C10 C11 110.2(2) . . ?
F21 C10 F20 105.1(2) . . ?
F21 C10 F19 107.8(2) . . ?
F21 C10 C11 113.3(2) . . ?
F19 C10 F20 106.36(19) . . ?
F19 C10 C11 113.5(2) . . ?
O6 C14 C13 106.52(19) . . ?
O6 C14 C17 107.99(18) . . ?
O6 C14 C15 107.5(2) . . ?
C13 C14 C17 112.0(2) . . ?
C15 C14 C13 106.9(2) . . ?
C15 C14 C17 115.6(2) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
F12 C4 F10 107.52(18) . . ?
F12 C4 F11 105.7(2) . . ?
F12 C4 C5 112.4(2) . . ?
F10 C4 C5 112.8(2) . . ?
F11 C4 F10 106.28(19) . . ?
F11 C4 C5 111.65(19) . . ?
F4 C3 F6 107.2(2) . . ?
F4 C3 F5 105.2(2) . . ?
F4 C3 C2 112.54(19) . . ?
F6 C3 F5 106.27(19) . . ?
F6 C3 C2 114.0(2) . . ?
F5 C3 C2 111.0(2) . . ?
N2 C29 C30 111.3(2) . . ?
N2 C29 H29A 109.4 . . ?
N2 C29 H29B 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
F14 C7 C8 112.8(2) . . ?
F15 C7 F14 105.56(19) . . ?
F15 C7 C8 111.24(19) . . ?
F13 C7 F14 107.4(2) . . ?
F13 C7 F15 106.0(2) . . ?
F13 C7 C8 113.32(19) . . ?
N2 C28 H28A 109.3 . . ?
N2 C28 H28B 109.3 . . ?
N2 C28 C27 111.6(2) . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
F23 C12 C11 111.1(2) . . ?
F24 C12 F23 105.4(2) . . ?
F24 C12 F22 108.1(2) . . ?
F24 C12 C11 111.8(2) . . ?
F22 C12 F23 105.4(2) . . ?
F22 C12 C11 114.5(2) . . ?
F17 C9 C8 110.68(19) . . ?
F16 C9 F17 105.57(19) . . ?
F16 C9 F18 108.33(19) . . ?
F16 C9 C8 111.74(18) . . ?
F18 C9 F17 106.36(18) . . ?
F18 C9 C8 113.7(2) . . ?
F30 C13 F29 107.5(2) . . ?
F30 C13 F28 106.0(2) . . ?
F30 C13 C14 112.4(2) . . ?
F29 C13 C14 112.7(2) . . ?
F28 C13 F29 106.25(19) . . ?
F28 C13 C14 111.5(2) . . ?
O4 C11 C8 107.89(18) . . ?
O4 C11 C10 107.12(19) . . ?
O4 C11 C12 106.76(18) . . ?
C10 C11 C8 115.86(19) . . ?
C10 C11 C12 107.3(2) . . ?
C12 C11 C8 111.50(19) . . ?
F8 C6 C5 113.27(19) . . ?
F7 C6 F8 107.4(2) . . ?
F7 C6 F9 106.25(19) . . ?
F7 C6 C5 112.1(2) . . ?
F9 C6 F8 106.53(19) . . ?
F9 C6 C5 110.9(2) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F1 C1 F2 107.7(2) . . ?
F1 C1 F3 106.0(2) . . ?
F1 C1 C2 112.19(19) . . ?
F2 C1 C2 113.5(2) . . ?
F3 C1 F2 106.17(18) . . ?
F3 C1 C2 110.7(2) . . ?
N2 C26 H26A 109.1 . . ?
N2 C26 H26B 109.1 . . ?
N2 C26 C25 112.5(2) . . ?
H26A C26 H26B 107.8 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
F32 C18 F33 105.2(2) . . ?
F32 C18 F31 107.9(2) . . ?
F32 C18 C17 112.4(2) . . ?
F33 C18 C17 111.0(2) . . ?
F31 C18 F33 106.13(19) . . ?
F31 C18 C17 113.8(2) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
O5 C17 C14 107.35(18) . . ?
O5 C17 C18 106.67(19) . . ?
O5 C17 C16 107.7(2) . . ?
C18 C17 C14 111.9(2) . . ?
C16 C17 C14 116.30(19) . . ?
C16 C17 C18 106.5(2) . . ?
F34 C16 F36 106.3(2) . . ?
F34 C16 C17 113.4(2) . . ?
F35 C16 F34 107.6(2) . . ?
F35 C16 F36 105.4(2) . . ?
F35 C16 C17 112.8(2) . . ?
F36 C16 C17 110.8(2) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F25 C15 F26 106.2(2) . . ?
F25 C15 C14 113.2(2) . . ?
F27 C15 F25 107.6(2) . . ?
F27 C15 F26 105.6(2) . . ?
F27 C15 C14 112.8(2) . . ?
F26 C15 C14 111.0(2) . . ?
N1 C21 C22 113.0(2) . . ?
N1 C21 H21A 109.0 . . ?
N1 C21 H21B 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N1 C23 H23A 109.0 . . ?
N1 C23 H23B 109.0 . . ?
N1 C23 C24 113.1(2) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
N1 C20 C19 112.0(2) . . ?
N1 C20 H20A 109.2 . . ?
N1 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
O8 C32 C31 120.7(4) . . ?
O8 C32 C33 121.5(4) . . ?
C31 C32 C33 117.8(3) . . ?
O7 C35 C36 119.8(4) . . ?
O7 C35 C34 122.6(3) . . ?
C36 C35 C34 117.6(3) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
