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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2195054'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H41 N2 O P Sn'
_chemical_formula_sum            'C30 H41 N2 O P Sn'
_chemical_formula_weight         595.31
_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'
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'
P P 0.1023 0.0942 '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                   9.076(11)
_cell_length_b                   11.89(2)
_cell_length_c                   14.910(14)
_cell_angle_alpha                96.70(9)
_cell_angle_beta                 98.19(9)
_cell_angle_gamma                110.74(12)
_cell_volume                     1465(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    512
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.605
_cell_measurement_theta_min      2.467
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  0.844391
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.0605 before and 0.0259 after correction.
The Ratio of minimum to maximum transmission is 0.8444.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11230
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         1.403
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5237
_reflns_number_total             5633
_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 v6.28A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.879
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.080
_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)+(0.0594P)²+1.0638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C17(H17), C26(H26), C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C21(H21), C22(H22), C11(H11), C9(H9), C23(H23), C10(H10)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C),
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C)
;
_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 -0.03969(2) 0.54833(2) 0.73009(2) 0.03190(9) Uani 1 1 d . . . . .
P1 P -0.07874(14) 0.58588(10) 0.90383(8) 0.0535(3) Uani 1 1 d . . . . .
N2 N 0.0688(3) 0.4202(2) 0.76782(17) 0.0314(6) Uani 1 1 d . . . . .
N1 N 0.2030(3) 0.6871(2) 0.77163(18) 0.0322(6) Uani 1 1 d . . . . .
C20 C -0.1425(4) 0.2150(3) 0.7532(2) 0.0394(8) Uani 1 1 d . . . . .
C3 C 0.3078(4) 0.6806(3) 0.8407(2) 0.0340(7) Uani 1 1 d . . . . .
C4 C 0.2893(4) 0.5747(3) 0.8765(2) 0.0376(7) Uani 1 1 d . . . . .
H4 H 0.350232 0.586369 0.934942 0.045 Uiso 1 1 calc R U . . .
C19 C -0.0128(4) 0.2941(3) 0.7214(2) 0.0339(7) Uani 1 1 d . . . . .
C8 C 0.3121(5) 0.7933(4) 0.6493(3) 0.0460(9) Uani 1 1 d . . . . .
C7 C 0.2402(4) 0.7930(3) 0.7276(2) 0.0357(7) Uani 1 1 d . . . . .
C24 C 0.0359(5) 0.2562(3) 0.6413(2) 0.0436(8) Uani 1 1 d . . . . .
C5 C 0.1927(4) 0.4533(3) 0.8375(2) 0.0352(7) Uani 1 1 d . . . . .
C29 C -0.2006(4) 0.2525(3) 0.8385(3) 0.0448(8) Uani 1 1 d . . . . .
H29 H -0.123259 0.333481 0.869592 0.054 Uiso 1 1 calc R U . . .
C21 C -0.2213(5) 0.0966(3) 0.7038(3) 0.0524(10) Uani 1 1 d . . . . .
H21 H -0.307921 0.042834 0.723391 0.063 Uiso 1 1 calc R U . . .
C12 C 0.1977(4) 0.8903(3) 0.7595(2) 0.0404(8) Uani 1 1 d . . . . .
C2 C 0.4562(4) 0.7923(4) 0.8830(3) 0.0488(9) Uani 1 1 d . . . . .
H2A H 0.522032 0.814272 0.837945 0.073 Uiso 1 1 calc R U . . .
H2B H 0.515701 0.775041 0.934569 0.073 Uiso 1 1 calc R U . . .
H2C H 0.425397 0.858860 0.903474 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2385(5) 0.3561(4) 0.8762(3) 0.0465(9) Uani 1 1 d . . . . .
H6A H 0.151576 0.305301 0.900960 0.070 Uiso 1 1 calc R U . . .
H6B H 0.332614 0.394037 0.924114 0.070 Uiso 1 1 calc R U . . .
H6C H 0.260583 0.306947 0.828082 0.070 Uiso 1 1 calc R U . . .
C17 C 0.1211(5) 0.8948(3) 0.8434(3) 0.0466(9) Uani 1 1 d . . . . .
H17 H 0.122701 0.825712 0.872937 0.056 Uiso 1 1 calc R U . . .
C22 C -0.1743(6) 0.0574(4) 0.6268(3) 0.0631(13) Uani 1 1 d . . . . .
H22 H -0.228471 -0.022504 0.595221 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2266(5) 0.9869(4) 0.7112(3) 0.0540(10) Uani 1 1 d . . . . .
H11 H 0.197252 1.051798 0.730497 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3404(6) 0.8932(4) 0.6052(3) 0.0617(12) Uani 1 1 d . . . . .
H9 H 0.389163 0.895598 0.554327 0.074 Uiso 1 1 calc R U . . .
C23 C -0.0472(6) 0.1353(4) 0.5958(3) 0.0578(11) Uani 1 1 d . . . . .
H23 H -0.016179 0.107020 0.543729 0.069 Uiso 1 1 calc R U . . .
C26 C 0.1703(6) 0.3415(4) 0.6029(3) 0.0561(11) Uani 1 1 d . . . . .
H26 H 0.174967 0.424566 0.622051 0.067 Uiso 1 1 calc R U . . .
C1 C -0.2543(7) 0.5786(5) 0.8606(4) 0.0790(16) Uani 1 1 d . . . . .
C28 C -0.2102(7) 0.1644(4) 0.9067(3) 0.0668(13) Uani 1 1 d . . . . .
H28A H -0.289756 0.085215 0.878828 0.100 Uiso 1 1 calc R U . . .
H28B H -0.239364 0.194722 0.961193 0.100 Uiso 1 1 calc R U . . .
H28C H -0.107553 0.158048 0.922693 0.100 Uiso 1 1 calc R U . . .
C30 C -0.3631(5) 0.2625(5) 0.8111(4) 0.0710(14) Uani 1 1 d . . . . .
H30A H -0.353632 0.321953 0.771587 0.107 Uiso 1 1 calc R U . . .
H30B H -0.397417 0.287449 0.865358 0.107 Uiso 1 1 calc R U . . .
H30C H -0.440506 0.184542 0.779009 0.107 Uiso 1 1 calc R U . . .
C18 C 0.2178(7) 1.0129(4) 0.9142(3) 0.0721(15) Uani 1 1 d . . . . .
H18A H 0.326497 1.018560 0.931694 0.108 Uiso 1 1 calc R U . . .
H18B H 0.169852 1.011349 0.967648 0.108 Uiso 1 1 calc R U . . .
H18C H 0.217290 1.082347 0.887322 0.108 Uiso 1 1 calc R U . . .
C14 C 0.3563(6) 0.6886(4) 0.6114(3) 0.0635(13) Uani 1 1 d . . . . .
H14 H 0.294448 0.617154 0.635735 0.076 Uiso 1 1 calc R U . . .
C10 C 0.2976(6) 0.9885(4) 0.6355(3) 0.0635(12) Uani 1 1 d . . . . .
H10 H 0.316604 1.054441 0.604757 0.076 Uiso 1 1 calc R U . . .
C16 C -0.0537(6) 0.8798(5) 0.8155(4) 0.0762(15) Uani 1 1 d . . . . .
H16A H -0.059194 0.945509 0.785126 0.114 Uiso 1 1 calc R U . . .
H16B H -0.100145 0.881049 0.869337 0.114 Uiso 1 1 calc R U . . .
H16C H -0.112027 0.803213 0.774253 0.114 Uiso 1 1 calc R U . . .
O1 O -0.3839(5) 0.5725(6) 0.8315(5) 0.142(2) Uani 1 1 d . . . . .
C25 C 0.3305(7) 0.3412(7) 0.6382(5) 0.104(2) Uani 1 1 d . . . . .
H25A H 0.353140 0.359770 0.704335 0.157 Uiso 1 1 calc R U . . .
H25B H 0.410259 0.401734 0.615065 0.157 Uiso 1 1 calc R U . . .
H25C H 0.332209 0.262046 0.618315 0.157 Uiso 1 1 calc R U . . .
C27 C 0.1384(8) 0.3166(9) 0.4986(4) 0.137(4) Uani 1 1 d . . . . .
H27A H 0.202583 0.387581 0.477176 0.205 Uiso 1 1 calc R U . . .
H27B H 0.026720 0.297940 0.475074 0.205 Uiso 1 1 calc R U . . .
H27C H 0.165793 0.248488 0.477526 0.205 Uiso 1 1 calc R U . . .
C15 C 0.5287(9) 0.7107(7) 0.6418(5) 0.111(2) Uani 1 1 d . . . . .
H15A H 0.550769 0.643102 0.613543 0.166 Uiso 1 1 calc R U . . .
H15B H 0.553174 0.718719 0.707571 0.166 Uiso 1 1 calc R U . . .
H15C H 0.593721 0.784432 0.623877 0.166 Uiso 1 1 calc R U . . .
C13 C 0.3119(11) 0.6550(9) 0.5085(5) 0.156(4) Uani 1 1 d . . . . .
H13A H 0.368637 0.723511 0.482004 0.234 Uiso 1 1 calc R U . . .
H13B H 0.198227 0.632814 0.489063 0.234 Uiso 1 1 calc R U . . .
H13C H 0.340247 0.586994 0.488491 0.234 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 P1 2.672(3) . ?
Sn1 N2 2.171(4) . ?
Sn1 N1 2.181(5) . ?
P1 C1 1.599(7) . ?
N2 C19 1.449(5) . ?
N2 C5 1.326(5) . ?
N1 C3 1.328(4) . ?
N1 C7 1.445(5) . ?
C20 C19 1.405(5) . ?
C20 C29 1.523(5) . ?
C20 C21 1.390(6) . ?
C3 C4 1.388(6) . ?
C3 C2 1.507(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(6) . ?
C19 C24 1.411(5) . ?
C8 C7 1.416(5) . ?
C8 C9 1.386(6) . ?
C8 C14 1.511(6) . ?
C7 C12 1.397(5) . ?
C24 C23 1.397(6) . ?
C24 C26 1.518(6) . ?
C5 C6 1.505(5) . ?
C29 H29 0.9800 . ?
C29 C28 1.532(6) . ?
C29 C30 1.523(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(6) . ?
C12 C17 1.520(5) . ?
C12 C11 1.394(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.540(6) . ?
C17 C16 1.521(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.375(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(7) . ?
C23 H23 0.9300 . ?
C26 H26 0.9800 . ?
C26 C25 1.475(8) . ?
C26 C27 1.514(7) . ?
C1 O1 1.169(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.484(8) . ?
C14 C13 1.498(8) . ?
C10 H10 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 P1 88.25(11) . . ?
N2 Sn1 N1 85.70(17) . . ?
N1 Sn1 P1 88.95(14) . . ?
C1 P1 Sn1 86.1(2) . . ?
C19 N2 Sn1 116.9(2) . . ?
C5 N2 Sn1 121.1(3) . . ?
C5 N2 C19 121.6(3) . . ?
C3 N1 Sn1 121.4(2) . . ?
C3 N1 C7 120.9(3) . . ?
C7 N1 Sn1 117.3(2) . . ?
C19 C20 C29 123.4(3) . . ?
C21 C20 C19 117.9(4) . . ?
C21 C20 C29 118.7(4) . . ?
N1 C3 C4 123.4(3) . . ?
N1 C3 C2 119.3(3) . . ?
C4 C3 C2 117.3(3) . . ?
C3 C4 H4 115.2 . . ?
C3 C4 C5 129.6(3) . . ?
C5 C4 H4 115.2 . . ?
C20 C19 N2 120.2(3) . . ?
C20 C19 C24 121.6(3) . . ?
C24 C19 N2 118.1(3) . . ?
C7 C8 C14 122.6(4) . . ?
C9 C8 C7 118.3(4) . . ?
C9 C8 C14 119.1(4) . . ?
C8 C7 N1 118.9(3) . . ?
C12 C7 N1 119.9(3) . . ?
C12 C7 C8 121.1(3) . . ?
C19 C24 C26 122.7(4) . . ?
C23 C24 C19 117.4(4) . . ?
C23 C24 C26 119.9(4) . . ?
N2 C5 C4 124.0(3) . . ?
N2 C5 C6 119.2(3) . . ?
C4 C5 C6 116.8(3) . . ?
C20 C29 H29 107.9 . . ?
C20 C29 C28 112.3(4) . . ?
C28 C29 H29 107.9 . . ?
C30 C29 C20 110.4(4) . . ?
C30 C29 H29 107.9 . . ?
C30 C29 C28 110.3(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C7 C12 C17 123.2(3) . . ?
C11 C12 C7 117.8(4) . . ?
C11 C12 C17 118.9(4) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C17 H17 107.6 . . ?
C12 C17 C18 111.3(4) . . ?
C12 C17 C16 111.0(4) . . ?
C18 C17 H17 107.6 . . ?
C16 C17 H17 107.6 . . ?
C16 C17 C18 111.5(4) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.5(4) . . ?
C10 C11 H11 119.3 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.5 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C26 H26 107.0 . . ?
C25 C26 C24 114.0(4) . . ?
C25 C26 H26 107.0 . . ?
C25 C26 C27 109.0(5) . . ?
C27 C26 C24 112.5(5) . . ?
C27 C26 H26 107.0 . . ?
O1 C1 P1 177.9(6) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C14 H14 107.0 . . ?
C15 C14 C8 113.1(4) . . ?
C15 C14 H14 107.0 . . ?
C15 C14 C13 109.3(5) . . ?
C13 C14 C8 113.1(5) . . ?
C13 C14 H14 107.0 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 N2 C19 C20 -83.1(3) . . . . ?
Sn1 N2 C19 C24 93.4(3) . . . . ?
Sn1 N2 C5 C4 -17.2(4) . . . . ?
Sn1 N2 C5 C6 165.2(2) . . . . ?
Sn1 N1 C3 C4 16.5(4) . . . . ?
Sn1 N1 C3 C2 -164.1(2) . . . . ?
Sn1 N1 C7 C8 -94.4(3) . . . . ?
Sn1 N1 C7 C12 82.4(3) . . . . ?
N2 C19 C24 C23 -178.1(3) . . . . ?
N2 C19 C24 C26 0.6(5) . . . . ?
N1 C3 C4 C5 18.7(6) . . . . ?
N1 C7 C12 C17 3.6(5) . . . . ?
N1 C7 C12 C11 -175.9(3) . . . . ?
C20 C19 C24 C23 -1.7(5) . . . . ?
C20 C19 C24 C26 177.0(3) . . . . ?
C20 C21 C22 C23 -0.5(7) . . . . ?
C3 N1 C7 C8 91.9(4) . . . . ?
C3 N1 C7 C12 -91.3(4) . . . . ?
C3 C4 C5 N2 -18.4(6) . . . . ?
C3 C4 C5 C6 159.3(4) . . . . ?
C19 N2 C5 C4 170.9(3) . . . . ?
C19 N2 C5 C6 -6.8(5) . . . . ?
C19 C20 C29 C28 -127.0(4) . . . . ?
C19 C20 C29 C30 109.4(4) . . . . ?
C19 C20 C21 C22 0.4(6) . . . . ?
C19 C24 C23 C22 1.6(6) . . . . ?
C19 C24 C26 C25 91.1(5) . . . . ?
C19 C24 C26 C27 -144.2(5) . . . . ?
C8 C7 C12 C17 -179.7(3) . . . . ?
C8 C7 C12 C11 0.8(5) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C7 N1 C3 C4 -170.1(3) . . . . ?
C7 N1 C3 C2 9.3(5) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C7 C8 C14 C15 -98.5(5) . . . . ?
C7 C8 C14 C13 136.5(6) . . . . ?
C7 C12 C17 C18 125.3(4) . . . . ?
C7 C12 C17 C16 -109.9(4) . . . . ?
C7 C12 C11 C10 -1.3(6) . . . . ?
C5 N2 C19 C20 89.2(4) . . . . ?
C5 N2 C19 C24 -94.3(4) . . . . ?
C29 C20 C19 N2 -2.8(5) . . . . ?
C29 C20 C19 C24 -179.1(3) . . . . ?
C29 C20 C21 C22 -179.7(4) . . . . ?
C21 C20 C19 N2 177.1(3) . . . . ?
C21 C20 C19 C24 0.7(5) . . . . ?
C21 C20 C29 C28 53.1(5) . . . . ?
C21 C20 C29 C30 -70.4(5) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C12 C11 C10 C9 0.7(7) . . . . ?
C2 C3 C4 C5 -160.7(4) . . . . ?
C17 C12 C11 C10 179.1(4) . . . . ?
C11 C12 C17 C18 -55.2(5) . . . . ?
C11 C12 C17 C16 69.7(5) . . . . ?
C9 C8 C7 N1 177.1(3) . . . . ?
C9 C8 C7 C12 0.4(5) . . . . ?
C9 C8 C14 C15 82.6(6) . . . . ?
C9 C8 C14 C13 -42.4(7) . . . . ?
C23 C24 C26 C25 -90.3(6) . . . . ?
C23 C24 C26 C27 34.5(6) . . . . ?
C26 C24 C23 C22 -177.1(4) . . . . ?
C14 C8 C7 N1 -1.8(5) . . . . ?
C14 C8 C7 C12 -178.6(4) . . . . ?
C14 C8 C9 C10 177.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12345
_database_code_depnum_ccdc_archive 'CCDC 2263624'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-01-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H7 B F15 O5 P Sn, C7 H8'
_chemical_formula_sum            'C32 H15 B F15 O5 P Sn'
_chemical_formula_weight         924.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5863(5)
_cell_length_b                   12.5598(6)
_cell_length_c                   13.4404(6)
_cell_angle_alpha                99.900(3)
_cell_angle_beta                 114.828(2)
_cell_angle_gamma                103.138(2)
_cell_volume                     1647.63(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.428
_cell_measurement_theta_min      3.792
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.817
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0775 after correction.
The Ratio of minimum to maximum transmission is 0.7743.
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    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0287
_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       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61002
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.455
_diffrn_reflns_theta_min         3.791
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5637
_reflns_number_total             6035
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+0.6232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00W(H00W)
2.b Aromatic/amide H refined with riding coordinates:
 C013(H013), C019(H019), C01B(H01G), C01G(H01H), C01I(H01I)
2.c Idealised Me refined as rotating group:
 C015(H01A,H01B,H01C), C01D(H01D,H01E,H01F), C01J(H01J,H01K,H01L)
;
_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
Sn01 Sn -0.18863(2) -0.11975(2) 0.07613(2) 0.02593(6) Uani 1 1 d . . . . .
P002 P 0.23759(5) 0.14091(5) 0.15085(5) 0.02166(12) Uani 1 1 d . . . . .
F003 F 0.28357(14) 0.12037(12) 0.40101(13) 0.0343(3) Uani 1 1 d . . . . .
F004 F 0.64845(13) 0.39604(12) 0.41206(13) 0.0357(3) Uani 1 1 d . . . . .
F005 F 0.49916(14) 0.25360(12) 0.17867(13) 0.0329(3) Uani 1 1 d . . . . .
F006 F 0.08147(15) 0.28616(14) 0.12492(13) 0.0406(4) Uani 1 1 d . . . . .
F007 F 0.35105(15) 0.36080(13) 0.52421(12) 0.0353(3) Uani 1 1 d . . . . .
F008 F 0.32370(15) 0.52817(12) 0.29620(14) 0.0366(3) Uani 1 1 d . . . . .
O009 O -0.02507(15) 0.03218(13) 0.12153(14) 0.0254(3) Uani 1 1 d . . . . .
F00A F 0.62015(16) 0.40390(14) 0.10399(15) 0.0437(4) Uani 1 1 d . . . . .
F00B F 0.43763(17) 0.67156(13) 0.21473(15) 0.0444(4) Uani 1 1 d . . . . .
F00C F 0.15623(18) 0.40400(14) 0.55908(15) 0.0456(4) Uani 1 1 d . . . . .
F00D F 0.58676(18) 0.61203(14) 0.11638(15) 0.0459(4) Uani 1 1 d . . . . .
O00E O 0.41660(17) -0.09313(15) 0.12495(15) 0.0307(4) Uani 1 1 d . . . . .
F00F F 0.46061(19) 0.06315(15) 0.56833(15) 0.0463(4) Uani 1 1 d . . . . .
O00G O -0.03394(16) -0.21132(14) 0.09991(15) 0.0296(4) Uani 1 1 d . . . . .
F00H F 0.81958(15) 0.33226(16) 0.57075(15) 0.0506(4) Uani 1 1 d . . . . .
O00I O 0.29500(17) -0.02519(15) -0.01148(15) 0.0302(4) Uani 1 1 d . . . . .
F00J F 0.7305(2) 0.16087(18) 0.64797(15) 0.0577(5) Uani 1 1 d . . . . .
F00K F -0.07818(17) 0.39437(16) 0.38009(19) 0.0570(5) Uani 1 1 d . . . . .
F00L F -0.11244(17) 0.33440(18) 0.16233(17) 0.0611(5) Uani 1 1 d . . . . .
O00M O 0.15751(17) -0.23793(14) 0.11451(16) 0.0321(4) Uani 1 1 d . . . . .
C00N C 0.0919(2) 0.03172(19) 0.13895(19) 0.0215(4) Uani 1 1 d . . . . .
C00O C 0.4541(2) 0.25899(19) 0.3937(2) 0.0243(5) Uani 1 1 d . . . . .
C00P C 0.4166(2) 0.1756(2) 0.4408(2) 0.0276(5) Uani 1 1 d . . . . .
C00Q C 0.4027(2) 0.38130(19) 0.23976(19) 0.0231(5) Uani 1 1 d . . . . .
C00R C 0.1515(2) -0.05219(19) 0.1435(2) 0.0234(5) Uani 1 1 d . . . . .
C00S C 0.3922(2) 0.4898(2) 0.2459(2) 0.0260(5) Uani 1 1 d . . . . .
C00T C 0.0851(2) -0.1709(2) 0.1186(2) 0.0251(5) Uani 1 1 d . . . . .
C00U C 0.2249(2) 0.31676(19) 0.3211(2) 0.0245(5) Uani 1 1 d . . . . .
C00V C 0.3348(2) -0.03546(19) 0.0851(2) 0.0246(5) Uani 1 1 d . . . . .
C00W C 0.2946(2) 0.01319(19) 0.1712(2) 0.0241(5) Uani 1 1 d . . . . .
H00W H 0.362643 0.025725 0.252412 0.029 Uiso 1 1 calc R U . . .
C00X C 0.5938(2) 0.3102(2) 0.4434(2) 0.0273(5) Uani 1 1 d . . . . .
C00Y C 0.4793(2) 0.35736(19) 0.1880(2) 0.0267(5) Uani 1 1 d . . . . .
C00Z C 0.5426(3) 0.4320(2) 0.1481(2) 0.0314(5) Uani 1 1 d . . . . .
C010 C 0.5272(3) 0.5382(2) 0.1559(2) 0.0335(6) Uani 1 1 d . . . . .
C011 C 0.2366(2) 0.3491(2) 0.4298(2) 0.0282(5) Uani 1 1 d . . . . .
C012 C 0.1030(2) 0.3138(2) 0.2343(2) 0.0319(6) Uani 1 1 d . . . . .
C013 C 1.0056(3) 0.9396(3) 0.3609(2) 0.0433(7) Uani 1 1 d . . . . .
H013 H 1.094558 0.951723 0.371569 0.052 Uiso 1 1 calc R U . . .
C014 C 0.0014(3) 0.3385(2) 0.2522(3) 0.0393(6) Uani 1 1 d . . . . .
C015 C 0.4477(3) -0.1550(2) 0.0430(3) 0.0370(6) Uani 1 1 d . . . . .
H01A H 0.363632 -0.205574 -0.025041 0.056 Uiso 1 1 calc R U . . .
H01B H 0.501675 -0.200899 0.078649 0.056 Uiso 1 1 calc R U . . .
H01C H 0.498932 -0.100076 0.020200 0.056 Uiso 1 1 calc R U . . .
C016 C 0.4516(3) 0.5671(2) 0.2050(2) 0.0309(5) Uani 1 1 d . . . . .
C017 C 0.5052(3) 0.1442(2) 0.5268(2) 0.0342(6) Uani 1 1 d . . . . .
C018 C 0.6422(3) 0.1951(2) 0.5686(2) 0.0376(6) Uani 1 1 d . . . . .
C019 C 0.7456(3) 0.9041(3) 0.3275(2) 0.0439(7) Uani 1 1 d . . . . .
H019 H 0.656081 0.890806 0.315548 0.053 Uiso 1 1 calc R U . . .
C01A C 0.1374(3) 0.3741(2) 0.4514(2) 0.0336(6) Uani 1 1 d . . . . .
C01B C 0.9302(3) 0.8343(3) 0.3574(3) 0.0455(7) Uani 1 1 d . . . . .
H01G H 0.967639 0.774466 0.366342 0.055 Uiso 1 1 calc R U . . .
C01C C 0.6864(3) 0.2792(2) 0.5282(2) 0.0350(6) Uani 1 1 d . . . . .
C01D C 0.0958(3) -0.3587(2) 0.0938(3) 0.0483(8) Uani 1 1 d . . . . .
H01D H 0.007997 -0.387871 0.023979 0.072 Uiso 1 1 calc R U . . .
H01E H 0.083343 -0.370052 0.159382 0.072 Uiso 1 1 calc R U . . .
H01F H 0.154312 -0.400155 0.083820 0.072 Uiso 1 1 calc R U . . .
B01E B 0.3393(2) 0.2879(2) 0.2904(2) 0.0221(5) Uani 1 1 d . . . . .
C01F C 0.0187(3) 0.3693(2) 0.3612(3) 0.0394(7) Uani 1 1 d . . . . .
C01G C 0.8009(3) 0.8171(3) 0.3408(3) 0.0457(7) Uani 1 1 d . . . . .
H01H H 0.749225 0.745226 0.338461 0.055 Uiso 1 1 calc R U . . .
C01H C 0.8195(3) 1.0106(3) 0.3315(2) 0.0421(7) Uani 1 1 d . . . . .
C01I C 0.9510(3) 1.0267(3) 0.3487(2) 0.0428(7) Uani 1 1 d . . . . .
H01I H 1.003605 1.098674 0.352127 0.051 Uiso 1 1 calc R U . . .
C01J C 0.7607(4) 1.1058(3) 0.3184(4) 0.0650(10) Uani 1 1 d . . . . .
H01J H 0.753900 1.124985 0.248909 0.098 Uiso 1 1 calc R U . . .
H01K H 0.819367 1.173554 0.385714 0.098 Uiso 1 1 calc R U . . .
H01L H 0.670749 1.080876 0.312054 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn01 P002 2.8105(6) 2 ?
Sn01 O009 2.1422(16) . ?
Sn01 O00G 2.2847(16) . ?
Sn01 O00I 2.5004(16) 2 ?
P002 C00N 1.844(2) . ?
P002 C00W 1.888(2) . ?
P002 B01E 2.069(3) . ?
F003 C00P 1.355(3) . ?
F004 C00X 1.346(3) . ?
F005 C00Y 1.368(3) . ?
F006 C012 1.349(3) . ?
F007 C011 1.351(3) . ?
F008 C00S 1.353(3) . ?
O009 C00N 1.277(3) . ?
F00A C00Z 1.343(3) . ?
F00B C016 1.349(3) . ?
F00C C01A 1.339(3) . ?
F00D C010 1.343(3) . ?
O00E C00V 1.315(3) . ?
O00E C015 1.454(3) . ?
F00F C017 1.347(3) . ?
O00G C00T 1.253(3) . ?
F00H C01C 1.346(3) . ?
O00I C00V 1.223(3) . ?
F00J C018 1.346(3) . ?
F00K C01F 1.340(3) . ?
F00L C014 1.346(3) . ?
O00M C00T 1.327(3) . ?
O00M C01D 1.443(3) . ?
C00N C00R 1.382(3) . ?
C00O C00P 1.392(3) . ?
C00O C00X 1.396(3) . ?
C00O B01E 1.635(3) . ?
C00P C017 1.375(4) . ?
C00Q C00S 1.387(3) . ?
C00Q C00Y 1.389(3) . ?
C00Q B01E 1.637(3) . ?
C00R C00T 1.420(3) . ?
C00R C00W 1.522(3) . ?
C00S C016 1.384(4) . ?
C00U C011 1.386(4) . ?
C00U C012 1.390(3) . ?
C00U B01E 1.639(3) . ?
C00V C00W 1.506(3) . ?
C00W H00W 1.0000 . ?
C00X C01C 1.384(3) . ?
C00Y C00Z 1.377(4) . ?
C00Z C010 1.378(4) . ?
C010 C016 1.373(4) . ?
C011 C01A 1.385(4) . ?
C012 C014 1.386(4) . ?
C013 H013 0.9500 . ?
C013 C01B 1.391(4) . ?
C013 C01I 1.382(5) . ?
C014 C01F 1.363(4) . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C017 C018 1.381(4) . ?
C018 C01C 1.364(4) . ?
C019 H019 0.9500 . ?
C019 C01G 1.387(5) . ?
C019 C01H 1.393(4) . ?
C01A C01F 1.380(4) . ?
C01B H01G 0.9500 . ?
C01B C01G 1.377(4) . ?
C01D H01D 0.9800 . ?
C01D H01E 0.9800 . ?
C01D H01F 0.9800 . ?
C01G H01H 0.9500 . ?
C01H C01I 1.402(4) . ?
C01H C01J 1.506(5) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9800 . ?
C01J H01K 0.9800 . ?
C01J H01L 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
O009 Sn01 P002 85.06(5) . 2 ?
O009 Sn01 O00G 85.11(6) . . ?
O009 Sn01 O00I 74.19(6) . 2 ?
O00G Sn01 P002 89.49(5) . 2 ?
O00G Sn01 O00I 153.15(6) . 2 ?
O00I Sn01 P002 72.14(4) 2 2 ?
C00N P002 Sn01 105.62(7) . 2 ?
C00N P002 C00W 75.17(10) . . ?
C00N P002 B01E 118.91(11) . . ?
C00W P002 Sn01 99.41(8) . 2 ?
C00W P002 B01E 116.52(10) . . ?
B01E P002 Sn01 127.76(8) . 2 ?
C00N O009 Sn01 123.40(14) . . ?
C00V O00E C015 115.8(2) . . ?
C00T O00G Sn01 128.17(15) . . ?
C00V O00I Sn01 124.75(15) . 2 ?
C00T O00M C01D 117.1(2) . . ?
O009 C00N P002 132.32(17) . . ?
O009 C00N C00R 133.9(2) . . ?
C00R C00N P002 93.51(15) . . ?
C00P C00O C00X 113.1(2) . . ?
C00P C00O B01E 120.4(2) . . ?
C00X C00O B01E 126.5(2) . . ?
F003 C00P C00O 119.0(2) . . ?
F003 C00P C017 116.2(2) . . ?
C017 C00P C00O 124.8(2) . . ?
C00S C00Q C00Y 113.1(2) . . ?
C00S C00Q B01E 126.2(2) . . ?
C00Y C00Q B01E 120.6(2) . . ?
C00N C00R C00T 125.5(2) . . ?
C00N C00R C00W 103.14(19) . . ?
C00T C00R C00W 131.2(2) . . ?
F008 C00S C00Q 120.9(2) . . ?
F008 C00S C016 115.2(2) . . ?
C016 C00S C00Q 123.9(2) . . ?
O00G C00T O00M 121.4(2) . . ?
O00G C00T C00R 123.4(2) . . ?
O00M C00T C00R 115.2(2) . . ?
C011 C00U C012 113.2(2) . . ?
C011 C00U B01E 126.5(2) . . ?
C012 C00U B01E 120.3(2) . . ?
O00E C00V C00W 112.0(2) . . ?
O00I C00V O00E 123.3(2) . . ?
O00I C00V C00W 124.8(2) . . ?
P002 C00W H00W 112.8 . . ?
C00R C00W P002 87.41(13) . . ?
C00R C00W H00W 112.8 . . ?
C00V C00W P002 115.18(17) . . ?
C00V C00W C00R 113.58(19) . . ?
C00V C00W H00W 112.8 . . ?
F004 C00X C00O 121.4(2) . . ?
F004 C00X C01C 114.7(2) . . ?
C01C C00X C00O 123.9(2) . . ?
F005 C00Y C00Q 118.8(2) . . ?
F005 C00Y C00Z 116.0(2) . . ?
C00Z C00Y C00Q 125.2(2) . . ?
F00A C00Z C00Y 121.4(2) . . ?
F00A C00Z C010 119.8(2) . . ?
C00Y C00Z C010 118.8(2) . . ?
F00D C010 C00Z 119.9(2) . . ?
F00D C010 C016 121.0(2) . . ?
C016 C010 C00Z 119.1(2) . . ?
F007 C011 C00U 120.7(2) . . ?
F007 C011 C01A 115.0(2) . . ?
C01A C011 C00U 124.3(2) . . ?
F006 C012 C00U 118.5(2) . . ?
F006 C012 C014 117.1(2) . . ?
C014 C012 C00U 124.4(3) . . ?
C01B C013 H013 120.0 . . ?
C01I C013 H013 120.0 . . ?
C01I C013 C01B 119.9(3) . . ?
F00L C014 C012 119.9(3) . . ?
F00L C014 C01F 120.4(2) . . ?
C01F C014 C012 119.7(2) . . ?
O00E C015 H01A 109.5 . . ?
O00E C015 H01B 109.5 . . ?
O00E C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
F00B C016 C00S 120.5(2) . . ?
F00B C016 C010 119.6(2) . . ?
C010 C016 C00S 119.9(2) . . ?
F00F C017 C00P 121.2(2) . . ?
F00F C017 C018 119.9(2) . . ?
C00P C017 C018 118.9(2) . . ?
F00J C018 C017 119.9(3) . . ?
F00J C018 C01C 120.6(3) . . ?
C01C C018 C017 119.5(2) . . ?
C01G C019 H019 119.5 . . ?
C01G C019 C01H 121.0(3) . . ?
C01H C019 H019 119.5 . . ?
F00C C01A C011 120.7(2) . . ?
F00C C01A C01F 119.8(2) . . ?
C01F C01A C011 119.6(3) . . ?
C013 C01B H01G 120.2 . . ?
C01G C01B C013 119.7(3) . . ?
C01G C01B H01G 120.2 . . ?
F00H C01C C00X 120.1(3) . . ?
F00H C01C C018 120.2(2) . . ?
C018 C01C C00X 119.7(2) . . ?
O00M C01D H01D 109.5 . . ?
O00M C01D H01E 109.5 . . ?
O00M C01D H01F 109.5 . . ?
H01D C01D H01E 109.5 . . ?
H01D C01D H01F 109.5 . . ?
H01E C01D H01F 109.5 . . ?
C00O B01E P002 106.86(15) . . ?
C00O B01E C00Q 113.28(18) . . ?
C00O B01E C00U 113.3(2) . . ?
C00Q B01E P002 102.43(15) . . ?
C00Q B01E C00U 113.84(18) . . ?
C00U B01E P002 105.97(15) . . ?
F00K C01F C014 120.5(3) . . ?
F00K C01F C01A 120.7(3) . . ?
C014 C01F C01A 118.9(2) . . ?
C019 C01G H01H 119.8 . . ?
C01B C01G C019 120.4(3) . . ?
C01B C01G H01H 119.8 . . ?
C019 C01H C01I 117.8(3) . . ?
C019 C01H C01J 121.3(3) . . ?
C01I C01H C01J 120.8(3) . . ?
C013 C01I C01H 121.1(3) . . ?
C013 C01I H01I 119.4 . . ?
C01H C01I H01I 119.4 . . ?
C01H C01J H01J 109.5 . . ?
C01H C01J H01K 109.5 . . ?
C01H C01J H01L 109.5 . . ?
H01J C01J H01K 109.5 . . ?
H01J C01J H01L 109.5 . . ?
H01K C01J H01L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn01 P002 C00N O009 -84.4(2) 2 . . . ?
Sn01 P002 C00N C00R 89.66(14) 2 . . . ?
Sn01 P002 C00W C00R -98.21(12) 2 . . . ?
Sn01 P002 C00W C00V 16.70(17) 2 . . . ?
Sn01 O009 C00N P002 166.38(13) . . . . ?
Sn01 O009 C00N C00R -5.3(4) . . . . ?
Sn01 O00G C00T O00M -170.34(16) . . . . ?
Sn01 O00G C00T C00R 8.6(3) . . . . ?
Sn01 O00I C00V O00E -164.06(16) 2 . . . ?
Sn01 O00I C00V C00W 17.4(3) 2 . . . ?
P002 C00N C00R C00T -168.3(2) . . . . ?
P002 C00N C00R C00W 7.60(18) . . . . ?
F003 C00P C017 F00F -0.2(4) . . . . ?
F003 C00P C017 C018 178.2(2) . . . . ?
F004 C00X C01C F00H -1.4(4) . . . . ?
F004 C00X C01C C018 178.4(2) . . . . ?
F005 C00Y C00Z F00A -0.7(3) . . . . ?
F005 C00Y C00Z C010 -179.6(2) . . . . ?
F006 C012 C014 F00L 0.0(4) . . . . ?
F006 C012 C014 C01F -178.6(2) . . . . ?
F007 C011 C01A F00C -1.9(3) . . . . ?
F007 C011 C01A C01F 177.4(2) . . . . ?
F008 C00S C016 F00B -1.0(3) . . . . ?
F008 C00S C016 C010 177.8(2) . . . . ?
O009 C00N C00R C00T 5.5(4) . . . . ?
O009 C00N C00R C00W -178.5(2) . . . . ?
F00A C00Z C010 F00D 1.9(4) . . . . ?
F00A C00Z C010 C016 -177.7(2) . . . . ?
F00C C01A C01F F00K 0.0(4) . . . . ?
F00C C01A C01F C014 -179.9(2) . . . . ?
F00D C010 C016 F00B -0.6(4) . . . . ?
F00D C010 C016 C00S -179.4(2) . . . . ?
O00E C00V C00W P002 156.98(16) . . . . ?
O00E C00V C00W C00R -104.4(2) . . . . ?
F00F C017 C018 F00J 2.3(4) . . . . ?
F00F C017 C018 C01C -178.3(2) . . . . ?
O00I C00V C00W P002 -24.3(3) . . . . ?
O00I C00V C00W C00R 74.4(3) . . . . ?
F00J C018 C01C F00H -2.7(4) . . . . ?
F00J C018 C01C C00X 177.6(2) . . . . ?
F00L C014 C01F F00K 0.9(4) . . . . ?
F00L C014 C01F C01A -179.1(3) . . . . ?
C00N P002 C00W C00R 5.59(13) . . . . ?
C00N P002 C00W C00V 120.50(18) . . . . ?
C00N C00R C00T O00G -7.0(4) . . . . ?
C00N C00R C00T O00M 172.0(2) . . . . ?
C00N C00R C00W P002 -7.41(17) . . . . ?
C00N C00R C00W C00V -123.8(2) . . . . ?
C00O C00P C017 F00F 179.5(2) . . . . ?
C00O C00P C017 C018 -2.1(4) . . . . ?
C00O C00X C01C F00H 179.3(2) . . . . ?
C00O C00X C01C C018 -1.0(4) . . . . ?
C00P C00O C00X F004 -177.2(2) . . . . ?
C00P C00O C00X C01C 2.1(4) . . . . ?
C00P C00O B01E P002 -63.7(2) . . . . ?
C00P C00O B01E C00Q -175.8(2) . . . . ?
C00P C00O B01E C00U 52.6(3) . . . . ?
C00P C017 C018 F00J -176.1(2) . . . . ?
C00P C017 C018 C01C 3.3(4) . . . . ?
C00Q C00S C016 F00B -179.5(2) . . . . ?
C00Q C00S C016 C010 -0.7(4) . . . . ?
C00Q C00Y C00Z F00A 176.8(2) . . . . ?
C00Q C00Y C00Z C010 -2.0(4) . . . . ?
C00S C00Q C00Y F005 178.86(19) . . . . ?
C00S C00Q C00Y C00Z 1.4(3) . . . . ?
C00S C00Q B01E P002 129.5(2) . . . . ?
C00S C00Q B01E C00O -115.8(2) . . . . ?
C00S C00Q B01E C00U 15.6(3) . . . . ?
C00T C00R C00W P002 168.2(2) . . . . ?
C00T C00R C00W C00V 51.8(3) . . . . ?
C00U C011 C01A F00C 179.5(2) . . . . ?
C00U C011 C01A C01F -1.2(4) . . . . ?
C00U C012 C014 F00L 179.3(2) . . . . ?
C00U C012 C014 C01F 0.7(4) . . . . ?
C00W P002 C00N O009 179.8(2) . . . . ?
C00W P002 C00N C00R -6.16(14) . . . . ?
C00W C00R C00T O00G 178.3(2) . . . . ?
C00W C00R C00T O00M -2.8(4) . . . . ?
C00X C00O C00P F003 179.1(2) . . . . ?
C00X C00O C00P C017 -0.6(4) . . . . ?
C00X C00O B01E P002 116.0(2) . . . . ?
C00X C00O B01E C00Q 4.0(3) . . . . ?
C00X C00O B01E C00U -127.7(2) . . . . ?
C00Y C00Q C00S F008 -178.4(2) . . . . ?
C00Y C00Q C00S C016 0.0(3) . . . . ?
C00Y C00Q B01E P002 -52.9(2) . . . . ?
C00Y C00Q B01E C00O 61.9(3) . . . . ?
C00Y C00Q B01E C00U -166.8(2) . . . . ?
C00Y C00Z C010 F00D -179.3(2) . . . . ?
C00Y C00Z C010 C016 1.2(4) . . . . ?
C00Z C010 C016 F00B 178.9(2) . . . . ?
C00Z C010 C016 C00S 0.1(4) . . . . ?
C011 C00U C012 F006 178.3(2) . . . . ?
C011 C00U C012 C014 -0.9(4) . . . . ?
C011 C00U B01E P002 135.9(2) . . . . ?
C011 C00U B01E C00O 19.0(3) . . . . ?
C011 C00U B01E C00Q -112.3(3) . . . . ?
C011 C01A C01F F00K -179.3(2) . . . . ?
C011 C01A C01F C014 0.8(4) . . . . ?
C012 C00U C011 F007 -177.3(2) . . . . ?
C012 C00U C011 C01A 1.2(3) . . . . ?
C012 C00U B01E P002 -46.4(2) . . . . ?
C012 C00U B01E C00O -163.2(2) . . . . ?
C012 C00U B01E C00Q 65.4(3) . . . . ?
C012 C014 C01F F00K 179.5(3) . . . . ?
C012 C014 C01F C01A -0.6(4) . . . . ?
C013 C01B C01G C019 0.1(4) . . . . ?
C015 O00E C00V O00I -6.0(3) . . . . ?
C015 O00E C00V C00W 172.8(2) . . . . ?
C017 C018 C01C F00H 177.9(2) . . . . ?
C017 C018 C01C C00X -1.9(4) . . . . ?
C019 C01H C01I C013 0.3(4) . . . . ?
C01B C013 C01I C01H -0.7(4) . . . . ?
C01D O00M C00T O00G -3.3(4) . . . . ?
C01D O00M C00T C00R 177.7(2) . . . . ?
B01E P002 C00N O009 67.4(2) . . . . ?
B01E P002 C00N C00R -118.59(15) . . . . ?
B01E P002 C00W C00R 120.86(14) . . . . ?
B01E P002 C00W C00V -124.23(17) . . . . ?
B01E C00O C00P F003 -1.1(3) . . . . ?
B01E C00O C00P C017 179.2(2) . . . . ?
B01E C00O C00X F004 3.0(4) . . . . ?
B01E C00O C00X C01C -177.6(2) . . . . ?
B01E C00Q C00S F008 -0.6(3) . . . . ?
B01E C00Q C00S C016 177.8(2) . . . . ?
B01E C00Q C00Y F005 0.9(3) . . . . ?
B01E C00Q C00Y C00Z -176.5(2) . . . . ?
B01E C00U C011 F007 0.5(3) . . . . ?
B01E C00U C011 C01A 179.1(2) . . . . ?
B01E C00U C012 F006 0.3(3) . . . . ?
B01E C00U C012 C014 -179.0(2) . . . . ?
C01G C019 C01H C01I 0.3(4) . . . . ?
C01G C019 C01H C01J -179.3(3) . . . . ?
C01H C019 C01G C01B -0.5(4) . . . . ?
C01I C013 C01B C01G 0.6(4) . . . . ?
C01J C01H C01I C013 180.0(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_7
_database_code_depnum_ccdc_archive 'CCDC 2263626'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H47 B F15 N2 O P Sn'
_chemical_formula_sum            'C56 H47 B F15 N2 O P Sn'
_chemical_formula_weight         1209.42
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4575(3)
_cell_length_b                   15.5646(4)
_cell_length_c                   16.0433(5)
_cell_angle_alpha                84.280(2)
_cell_angle_beta                 75.467(2)
_cell_angle_gamma                86.6760(10)
_cell_volume                     2754.08(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      70.07
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.772
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            67812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.170
_diffrn_reflns_theta_min         2.855
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9382
_reflns_number_total             10422
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+0.9756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00W(H00W), C012(H012), C015(H015), C01N(H01N), C020(H020)
2.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C019(H019), C01B(H01B), C01F(H01F), C01G(H01G), C01I(H01I),
 C01M(H01M), C01O(H01O), C01R(H01R), C01U(H01U), C01W(H01W), C01Y(H01Y)
2.c Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00C), C00Z(H00D,H00E,H00F), C01P(H01A,H01C,H01D), C01V(H01E,
 H01H,H01J), C01X(H01K,H01L,H01P), C022(H02A,H02B,H02C), C023(H02D,H02E,H02F),
 C024(H02G,H02H,H02I), C025(H02J,H02K,H02L), C026(H02M,H02N,H02O)
;
_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 0.30033(2) 0.31398(2) 0.60514(2) 0.02514(5) Uani 1 1 d . . . . .
P1 P 0.43177(5) 0.10545(3) 0.46864(4) 0.02635(12) Uani 1 1 d . . . . .
F003 F 0.05262(13) 0.37869(9) 0.35613(9) 0.0387(3) Uani 1 1 d . . . . .
F004 F 0.29713(14) 0.16465(9) 0.09492(10) 0.0406(3) Uani 1 1 d . . . . .
O1 O 0.32083(14) 0.26691(9) 0.48594(10) 0.0268(3) Uani 1 1 d . . . . .
F006 F 0.46571(13) 0.38597(10) 0.20575(10) 0.0415(3) Uani 1 1 d . . . . .
F007 F 0.15673(14) 0.31609(11) 0.07433(9) 0.0441(4) Uani 1 1 d . . . . .
F008 F 0.06453(14) 0.18747(10) 0.36193(10) 0.0425(3) Uani 1 1 d . . . . .
F009 F 0.32538(15) 0.44867(10) 0.08467(10) 0.0475(4) Uani 1 1 d . . . . .
F00A F 0.51094(16) 0.13063(11) -0.00667(10) 0.0524(4) Uani 1 1 d . . . . .
F00B F 0.70759(16) 0.21865(13) -0.00260(12) 0.0649(5) Uani 1 1 d . . . . .
F00C F -0.04311(17) 0.25184(15) 0.05112(13) 0.0688(5) Uani 1 1 d . . . . .
F00D F -0.04342(16) 0.53703(11) 0.34995(13) 0.0592(5) Uani 1 1 d . . . . .
F00E F 0.68142(15) 0.34679(13) 0.10598(12) 0.0604(5) Uani 1 1 d . . . . .
F00F F -0.13159(17) 0.12575(12) 0.33811(14) 0.0647(5) Uani 1 1 d . . . . .
N2 N 0.49086(16) 0.26732(11) 0.59692(12) 0.0247(4) Uani 1 1 d . . . . .
F00H F 0.2270(2) 0.60561(11) 0.08134(13) 0.0682(5) Uani 1 1 d . . . . .
N1 N 0.25010(16) 0.18207(12) 0.66555(12) 0.0265(4) Uani 1 1 d . . . . .
F00J F 0.0387(2) 0.65296(11) 0.21212(16) 0.0787(6) Uani 1 1 d . . . . .
F00K F -0.19065(17) 0.15554(15) 0.18276(15) 0.0767(6) Uani 1 1 d . . . . .
C00L C 0.57882(19) 0.33388(14) 0.59003(15) 0.0260(4) Uani 1 1 d . . . . .
C00M C 0.1981(2) 0.40428(14) 0.22254(15) 0.0285(5) Uani 1 1 d . . . . .
C00N C 0.3162(2) 0.11472(14) 0.63984(14) 0.0243(4) Uani 1 1 d . . . . .
C00O C 0.33688(19) 0.20808(14) 0.35189(14) 0.0249(4) Uani 1 1 d . . . . .
C00P C 0.2762(2) 0.27706(14) 0.32315(14) 0.0259(4) Uani 1 1 d . . . . .
H00P H 0.247326 0.318453 0.363893 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.3682(2) 0.27939(15) 0.15534(14) 0.0283(5) Uani 1 1 d . . . . .
C00R C 0.0455(2) 0.20451(15) 0.28207(17) 0.0344(5) Uani 1 1 d . . . . .
C00S C 0.6421(2) 0.36783(15) 0.50778(16) 0.0297(5) Uani 1 1 d . . . . .
C00T C 0.1249(2) 0.25293(14) 0.21802(15) 0.0294(5) Uani 1 1 d . . . . .
C00U C 0.2687(2) 0.02552(15) 0.66254(17) 0.0343(5) Uani 1 1 d . . . . .
H00A H 0.250999 0.011987 0.725328 0.052 Uiso 1 1 calc R U . . .
H00B H 0.329276 -0.016285 0.634170 0.052 Uiso 1 1 calc R U . . .
H00C H 0.194715 0.022496 0.642963 0.052 Uiso 1 1 calc R U . . .
C00V C 0.1289(2) 0.16920(15) 0.72106(15) 0.0296(5) Uani 1 1 d . . . . .
C00W C 0.44122(19) 0.11939(13) 0.58501(14) 0.0231(4) Uani 1 1 d . . . . .
H00W H 0.482997 0.065118 0.603020 0.028 Uiso 1 1 calc R U . . .
C00X C 0.1028(2) 0.43292(15) 0.28627(16) 0.0319(5) Uani 1 1 d . . . . .
C00Y C 0.35881(19) 0.20150(14) 0.43987(14) 0.0239(4) Uani 1 1 d . . . . .
C00Z C 0.6563(2) 0.15901(16) 0.56215(17) 0.0339(5) Uani 1 1 d . . . . .
H00D H 0.706616 0.206786 0.565405 0.051 Uiso 1 1 calc R U . . .
H00E H 0.679217 0.139978 0.503640 0.051 Uiso 1 1 calc R U . . .
H00F H 0.668137 0.110819 0.603758 0.051 Uiso 1 1 calc R U . . .
C010 C 0.0885(2) 0.26786(17) 0.14118(17) 0.0367(5) Uani 1 1 d . . . . .
C011 C 0.3836(2) 0.13305(14) 0.29934(14) 0.0268(5) Uani 1 1 d . . . . .
C012 C 0.0437(2) 0.17648(16) 0.58681(16) 0.0334(5) Uani 1 1 d . . . . .
H012 H 0.131614 0.177724 0.557316 0.040 Uiso 1 1 calc R U . . .
C013 C 0.52561(19) 0.18890(14) 0.58311(14) 0.0242(4) Uani 1 1 d . . . . .
C014 C 0.0315(2) 0.16790(16) 0.68371(16) 0.0319(5) Uani 1 1 d . . . . .
C015 C 0.5221(2) 0.32752(16) 0.75489(16) 0.0364(5) Uani 1 1 d . . . . .
H015 H 0.445433 0.305204 0.747760 0.044 Uiso 1 1 calc R U . . .
C016 C 0.3878(2) 0.21535(16) 0.09862(15) 0.0328(5) Uani 1 1 d . . . . .
C017 C 0.5928(2) 0.36360(15) 0.66627(16) 0.0307(5) Uani 1 1 d . . . . .
B1 B 0.2444(2) 0.30083(16) 0.22937(17) 0.0266(5) Uani 1 1 d . . . . .
C019 C 0.4691(3) -0.00100(17) 0.19376(18) 0.0457(7) Uani 1 1 d . . . . .
H019 H 0.497739 -0.045991 0.157104 0.055 Uiso 1 1 calc R U . . .
C01A C 0.2359(2) 0.46638(16) 0.15397(16) 0.0361(5) Uani 1 1 d . . . . .
C01B C 0.7269(2) 0.42961(17) 0.50450(18) 0.0382(6) Uani 1 1 d . . . . .
H01B H 0.772800 0.452696 0.449847 0.046 Uiso 1 1 calc R U . . .
C01C C 0.0496(2) 0.51469(17) 0.28459(19) 0.0410(6) Uani 1 1 d . . . . .
C01D C -0.0588(2) 0.17128(17) 0.2711(2) 0.0440(6) Uani 1 1 d . . . . .
C01E C 0.4726(2) 0.32228(16) 0.15304(15) 0.0329(5) Uani 1 1 d . . . . .
C01F C 0.3064(2) 0.07134(15) 0.29009(17) 0.0364(5) Uani 1 1 d . . . . .
H01F H 0.223626 0.074497 0.319927 0.044 Uiso 1 1 calc R U . . .
C01G C -0.0824(2) 0.15646(19) 0.73948(18) 0.0433(6) Uani 1 1 d . . . . .
H01G H -0.150291 0.155580 0.715701 0.052 Uiso 1 1 calc R U . . .
C01H C 0.4989(3) 0.19564(17) 0.04514(16) 0.0389(6) Uani 1 1 d . . . . .
C01I C 0.3493(3) 0.00469(16) 0.23738(19) 0.0439(6) Uani 1 1 d . . . . .
H01I H 0.295490 -0.037192 0.231452 0.053 Uiso 1 1 calc R U . . .
C01J C -0.0148(3) 0.2359(2) 0.1278(2) 0.0472(7) Uani 1 1 d . . . . .
C01K C 0.1141(2) 0.15715(19) 0.81096(17) 0.0414(6) Uani 1 1 d . . . . .
C01L C 0.0909(3) 0.57323(16) 0.2153(2) 0.0471(7) Uani 1 1 d . . . . .
C01M C 0.6782(2) 0.42645(17) 0.65840(17) 0.0387(6) Uani 1 1 d . . . . .
H01M H 0.689984 0.447810 0.709021 0.046 Uiso 1 1 calc R U . . .
C01N C 0.6168(2) 0.34500(17) 0.42464(16) 0.0367(5) Uani 1 1 d . . . . .
H01N H 0.567397 0.292208 0.438407 0.044 Uiso 1 1 calc R U . . .
C01O C 0.5474(3) 0.05953(17) 0.20388(17) 0.0408(6) Uani 1 1 d . . . . .
H01O H 0.630189 0.055828 0.174192 0.049 Uiso 1 1 calc R U . . .
C01P C -0.0160(3) 0.26106(19) 0.5591(2) 0.0503(7) Uani 1 1 d . . . . .
H01A H -0.101705 0.262456 0.589172 0.075 Uiso 1 1 calc R U . . .
H01C H -0.007690 0.265206 0.496512 0.075 Uiso 1 1 calc R U . . .
H01D H 0.023210 0.309820 0.573702 0.075 Uiso 1 1 calc R U . . .
C01Q C 0.1847(3) 0.54940(17) 0.14986(19) 0.0451(7) Uani 1 1 d . . . . .
C01R C 0.5057(2) 0.12538(16) 0.25697(16) 0.0328(5) Uani 1 1 d . . . . .
H01R H 0.560530 0.165653 0.264657 0.039 Uiso 1 1 calc R U . . .
C01S C 0.5981(3) 0.2397(2) 0.04652(17) 0.0447(6) Uani 1 1 d . . . . .
C01T C 0.5849(2) 0.30410(19) 0.10155(17) 0.0415(6) Uani 1 1 d . . . . .
C01U C -0.0994(2) 0.1464(2) 0.82740(19) 0.0483(7) Uani 1 1 d . . . . .
H01U H -0.178229 0.139385 0.863776 0.058 Uiso 1 1 calc R U . . .
C01V C -0.0088(3) 0.09882(17) 0.55870(18) 0.0414(6) Uani 1 1 d . . . . .
H01E H 0.033782 0.045638 0.574503 0.062 Uiso 1 1 calc R U . . .
H01H H 0.001176 0.105636 0.495950 0.062 Uiso 1 1 calc R U . . .
H01J H -0.094731 0.095594 0.587705 0.062 Uiso 1 1 calc R U . . .
C01W C 0.7456(2) 0.45802(18) 0.57854(19) 0.0429(6) Uani 1 1 d . . . . .
H01W H 0.804964 0.499384 0.574596 0.051 Uiso 1 1 calc R U . . .
C01X C 0.5428(3) 0.4174(2) 0.3902(2) 0.0607(9) Uani 1 1 d . . . . .
H01K H 0.469382 0.429191 0.434881 0.091 Uiso 1 1 calc R U . . .
H01L H 0.520804 0.400303 0.339146 0.091 Uiso 1 1 calc R U . . .
H01P H 0.590284 0.469561 0.374343 0.091 Uiso 1 1 calc R U . . .
C01Y C -0.0019(3) 0.1466(2) 0.86284(18) 0.0500(7) Uani 1 1 d . . . . .
H01Y H -0.014119 0.139460 0.923889 0.060 Uiso 1 1 calc R U . . .
C020 C 0.2190(3) 0.1576(3) 0.85308(19) 0.0600(9) Uani 1 1 d . . . . .
H020 H 0.294690 0.145233 0.808311 0.072 Uiso 1 1 calc R U . . .
C021 C -0.0886(3) 0.1867(2) 0.1939(2) 0.0530(8) Uani 1 1 d . . . . .
C022 C 0.4881(3) 0.3954(2) 0.8201(2) 0.0607(9) Uani 1 1 d . . . . .
H02A H 0.561162 0.413741 0.833703 0.091 Uiso 1 1 calc R U . . .
H02B H 0.433222 0.370720 0.873087 0.091 Uiso 1 1 calc R U . . .
H02C H 0.448160 0.445441 0.795438 0.091 Uiso 1 1 calc R U . . .
C023 C 0.7315(3) 0.3245(3) 0.3566(2) 0.0694(10) Uani 1 1 d . . . . .
H02D H 0.777965 0.376909 0.337689 0.104 Uiso 1 1 calc R U . . .
H02E H 0.710224 0.303400 0.306993 0.104 Uiso 1 1 calc R U . . .
H02F H 0.780203 0.280011 0.381419 0.104 Uiso 1 1 calc R U . . .
C024 C 0.5911(4) 0.2519(2) 0.7892(2) 0.0686(10) Uani 1 1 d . . . . .
H02G H 0.608651 0.207740 0.747970 0.103 Uiso 1 1 calc R U . . .
H02H H 0.542303 0.227378 0.844833 0.103 Uiso 1 1 calc R U . . .
H02I H 0.666865 0.271812 0.797181 0.103 Uiso 1 1 calc R U . . .
C025 C 0.2117(4) 0.0889(3) 0.9288(2) 0.0795(12) Uani 1 1 d . . . . .
H02J H 0.147553 0.105522 0.978183 0.119 Uiso 1 1 calc R U . . .
H02K H 0.288952 0.083871 0.945031 0.119 Uiso 1 1 calc R U . . .
H02L H 0.193881 0.033256 0.911976 0.119 Uiso 1 1 calc R U . . .
C026 C 0.2276(4) 0.2468(3) 0.8803(3) 0.0874(14) Uani 1 1 d . . . . .
H02M H 0.239322 0.288892 0.829492 0.131 Uiso 1 1 calc R U . . .
H02N H 0.295986 0.247449 0.906546 0.131 Uiso 1 1 calc R U . . .
H02O H 0.152919 0.261741 0.922356 0.131 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O1 2.0696(15) . ?
Sn1 N2 2.2363(17) . ?
Sn1 N1 2.2240(19) . ?
P1 C00W 1.931(2) . ?
P1 C00Y 1.749(2) . ?
F003 C00X 1.358(3) . ?
F004 C016 1.357(3) . ?
O1 C00Y 1.307(3) . ?
F006 C01E 1.352(3) . ?
F007 C010 1.346(3) . ?
F008 C00R 1.351(3) . ?
F009 C01A 1.349(3) . ?
F00A C01H 1.352(3) . ?
F00B C01S 1.346(3) . ?
F00C C01J 1.345(3) . ?
F00D C01C 1.351(3) . ?
F00E C01T 1.343(3) . ?
F00F C01D 1.349(3) . ?
N2 C00L 1.464(3) . ?
N2 C013 1.285(3) . ?
F00H C01Q 1.341(3) . ?
N1 C00N 1.296(3) . ?
N1 C00V 1.462(3) . ?
F00J C01L 1.348(3) . ?
F00K C021 1.350(3) . ?
C00L C00S 1.404(3) . ?
C00L C017 1.398(3) . ?
C00M C00X 1.382(3) . ?
C00M B1 1.668(3) . ?
C00M C01A 1.389(3) . ?
C00N C00U 1.498(3) . ?
C00N C00W 1.482(3) . ?
C00O C00P 1.351(3) . ?
C00O C00Y 1.487(3) . ?
C00O C011 1.503(3) . ?
C00P H00P 0.9500 . ?
C00P B1 1.638(3) . ?
C00Q C016 1.387(3) . ?
C00Q B1 1.647(3) . ?
C00Q C01E 1.394(3) . ?
C00R C00T 1.381(3) . ?
C00R C01D 1.387(4) . ?
C00S C01B 1.394(3) . ?
C00S C01N 1.513(3) . ?
C00T C010 1.391(3) . ?
C00T B1 1.654(3) . ?
C00U H00A 0.9800 . ?
C00U H00B 0.9800 . ?
C00U H00C 0.9800 . ?
C00V C014 1.394(3) . ?
C00V C01K 1.404(4) . ?
C00W H00W 1.0000 . ?
C00W C013 1.485(3) . ?
C00X C01C 1.380(3) . ?
C00Z H00D 0.9800 . ?
C00Z H00E 0.9800 . ?
C00Z H00F 0.9800 . ?
C00Z C013 1.507(3) . ?
C010 C01J 1.384(4) . ?
C011 C01F 1.385(3) . ?
C011 C01R 1.398(3) . ?
C012 H012 1.0000 . ?
C012 C014 1.518(3) . ?
C012 C01P 1.526(4) . ?
C012 C01V 1.535(3) . ?
C014 C01G 1.394(3) . ?
C015 H015 1.0000 . ?
C015 C017 1.519(4) . ?
C015 C022 1.527(4) . ?
C015 C024 1.514(4) . ?
C016 C01H 1.382(4) . ?
C017 C01M 1.398(3) . ?
C019 H019 0.9500 . ?
C019 C01I 1.377(4) . ?
C019 C01O 1.386(4) . ?
C01A C01Q 1.390(4) . ?
C01B H01B 0.9500 . ?
C01B C01W 1.377(4) . ?
C01C C01L 1.369(4) . ?
C01D C021 1.361(5) . ?
C01E C01T 1.374(4) . ?
C01F H01F 0.9500 . ?
C01F C01I 1.393(4) . ?
C01G H01G 0.9500 . ?
C01G C01U 1.369(4) . ?
C01H C01S 1.366(4) . ?
C01I H01I 0.9500 . ?
C01J C021 1.375(5) . ?
C01K C01Y 1.389(4) . ?
C01K C020 1.520(4) . ?
C01L C01Q 1.364(4) . ?
C01M H01M 0.9500 . ?
C01M C01W 1.379(4) . ?
C01N H01N 1.0000 . ?
C01N C01X 1.515(4) . ?
C01N C023 1.523(4) . ?
C01O H01O 0.9500 . ?
C01O C01R 1.385(3) . ?
C01P H01A 0.9800 . ?
C01P H01C 0.9800 . ?
C01P H01D 0.9800 . ?
C01R H01R 0.9500 . ?
C01S C01T 1.378(4) . ?
C01U H01U 0.9500 . ?
C01U C01Y 1.375(4) . ?
C01V H01E 0.9800 . ?
C01V H01H 0.9800 . ?
C01V H01J 0.9800 . ?
C01W H01W 0.9500 . ?
C01X H01K 0.9800 . ?
C01X H01L 0.9800 . ?
C01X H01P 0.9800 . ?
C01Y H01Y 0.9500 . ?
C020 H020 1.0000 . ?
C020 C025 1.525(5) . ?
C020 C026 1.511(6) . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C024 H02G 0.9800 . ?
C024 H02H 0.9800 . ?
C024 H02I 0.9800 . ?
C025 H02J 0.9800 . ?
C025 H02K 0.9800 . ?
C025 H02L 0.9800 . ?
C026 H02M 0.9800 . ?
C026 H02N 0.9800 . ?
C026 H02O 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 N2 86.45(6) . . ?
O1 Sn1 N1 87.93(6) . . ?
N1 Sn1 N2 85.65(7) . . ?
C00Y P1 C00W 103.10(10) . . ?
C00Y O1 Sn1 145.31(14) . . ?
C00L N2 Sn1 116.32(13) . . ?
C013 N2 Sn1 121.72(14) . . ?
C013 N2 C00L 120.79(18) . . ?
C00N N1 Sn1 121.08(15) . . ?
C00N N1 C00V 118.55(19) . . ?
C00V N1 Sn1 119.02(14) . . ?
C00S C00L N2 119.19(19) . . ?
C017 C00L N2 118.2(2) . . ?
C017 C00L C00S 122.5(2) . . ?
C00X C00M B1 119.1(2) . . ?
C00X C00M C01A 113.2(2) . . ?
C01A C00M B1 127.3(2) . . ?
N1 C00N C00U 121.3(2) . . ?
N1 C00N C00W 123.53(19) . . ?
C00W C00N C00U 115.13(19) . . ?
C00P C00O C00Y 121.03(19) . . ?
C00P C00O C011 123.1(2) . . ?
C00Y C00O C011 115.88(18) . . ?
C00O C00P H00P 114.8 . . ?
C00O C00P B1 130.4(2) . . ?
B1 C00P H00P 114.8 . . ?
C016 C00Q B1 127.9(2) . . ?
C016 C00Q C01E 113.0(2) . . ?
C01E C00Q B1 118.7(2) . . ?
F008 C00R C00T 121.1(2) . . ?
F008 C00R C01D 115.0(2) . . ?
C00T C00R C01D 123.9(3) . . ?
C00L C00S C01N 123.4(2) . . ?
C01B C00S C00L 117.1(2) . . ?
C01B C00S C01N 119.4(2) . . ?
C00R C00T C010 113.5(2) . . ?
C00R C00T B1 126.1(2) . . ?
C010 C00T B1 120.0(2) . . ?
C00N C00U H00A 109.5 . . ?
C00N C00U H00B 109.5 . . ?
C00N C00U H00C 109.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
C014 C00V N1 119.5(2) . . ?
C014 C00V C01K 121.7(2) . . ?
C01K C00V N1 118.8(2) . . ?
P1 C00W H00W 104.7 . . ?
C00N C00W P1 106.47(14) . . ?
C00N C00W H00W 104.7 . . ?
C00N C00W C013 125.05(18) . . ?
C013 C00W P1 109.43(15) . . ?
C013 C00W H00W 104.7 . . ?
F003 C00X C00M 120.2(2) . . ?
F003 C00X C01C 114.9(2) . . ?
C01C C00X C00M 124.8(2) . . ?
O1 C00Y P1 128.27(17) . . ?
O1 C00Y C00O 116.74(19) . . ?
C00O C00Y P1 114.98(15) . . ?
H00D C00Z H00E 109.5 . . ?
H00D C00Z H00F 109.5 . . ?
H00E C00Z H00F 109.5 . . ?
C013 C00Z H00D 109.5 . . ?
C013 C00Z H00E 109.5 . . ?
C013 C00Z H00F 109.5 . . ?
F007 C010 C00T 119.3(2) . . ?
F007 C010 C01J 116.4(2) . . ?
C01J C010 C00T 124.3(3) . . ?
C01F C011 C00O 120.9(2) . . ?
C01F C011 C01R 118.6(2) . . ?
C01R C011 C00O 120.4(2) . . ?
C014 C012 H012 108.0 . . ?
C014 C012 C01P 110.7(2) . . ?
C014 C012 C01V 111.2(2) . . ?
C01P C012 H012 108.0 . . ?
C01P C012 C01V 111.0(2) . . ?
C01V C012 H012 108.0 . . ?
N2 C013 C00W 123.36(19) . . ?
N2 C013 C00Z 123.1(2) . . ?
C00W C013 C00Z 113.57(18) . . ?
C00V C014 C012 123.7(2) . . ?
C00V C014 C01G 117.3(2) . . ?
C01G C014 C012 119.1(2) . . ?
C017 C015 H015 107.5 . . ?
C017 C015 C022 113.2(2) . . ?
C022 C015 H015 107.5 . . ?
C024 C015 H015 107.5 . . ?
C024 C015 C017 110.5(2) . . ?
C024 C015 C022 110.5(3) . . ?
F004 C016 C00Q 120.9(2) . . ?
F004 C016 C01H 115.1(2) . . ?
C01H C016 C00Q 123.9(2) . . ?
C00L C017 C015 122.1(2) . . ?
C01M C017 C00L 117.4(2) . . ?
C01M C017 C015 120.5(2) . . ?
C00P B1 C00M 108.65(17) . . ?
C00P B1 C00Q 106.44(18) . . ?
C00P B1 C00T 114.49(19) . . ?
C00Q B1 C00M 113.26(19) . . ?
C00Q B1 C00T 113.23(18) . . ?
C00T B1 C00M 100.83(18) . . ?
C01I C019 H019 120.3 . . ?
C01I C019 C01O 119.4(2) . . ?
C01O C019 H019 120.3 . . ?
F009 C01A C00M 121.2(2) . . ?
F009 C01A C01Q 115.0(2) . . ?
C00M C01A C01Q 123.8(3) . . ?
C00S C01B H01B 119.2 . . ?
C01W C01B C00S 121.6(2) . . ?
C01W C01B H01B 119.2 . . ?
F00D C01C C00X 120.7(3) . . ?
F00D C01C C01L 119.9(2) . . ?
C01L C01C C00X 119.4(3) . . ?
F00F C01D C00R 119.5(3) . . ?
F00F C01D C021 120.6(3) . . ?
C021 C01D C00R 119.9(3) . . ?
F006 C01E C00Q 118.8(2) . . ?
F006 C01E C01T 116.2(2) . . ?
C01T C01E C00Q 124.9(2) . . ?
C011 C01F H01F 119.8 . . ?
C011 C01F C01I 120.5(2) . . ?
C01I C01F H01F 119.8 . . ?
C014 C01G H01G 119.0 . . ?
C01U C01G C014 122.1(3) . . ?
C01U C01G H01G 119.0 . . ?
F00A C01H C016 120.2(2) . . ?
F00A C01H C01S 119.6(2) . . ?
C01S C01H C016 120.2(2) . . ?
C019 C01I C01F 120.6(2) . . ?
C019 C01I H01I 119.7 . . ?
C01F C01I H01I 119.7 . . ?
F00C C01J C010 120.9(3) . . ?
F00C C01J C021 120.0(2) . . ?
C021 C01J C010 119.1(3) . . ?
C00V C01K C020 122.7(2) . . ?
C01Y C01K C00V 118.0(2) . . ?
C01Y C01K C020 119.3(2) . . ?
F00J C01L C01C 120.1(3) . . ?
F00J C01L C01Q 120.9(3) . . ?
C01Q C01L C01C 119.0(2) . . ?
C017 C01M H01M 119.4 . . ?
C01W C01M C017 121.2(2) . . ?
C01W C01M H01M 119.4 . . ?
C00S C01N H01N 107.8 . . ?
C00S C01N C01X 109.8(2) . . ?
C00S C01N C023 112.6(2) . . ?
C01X C01N H01N 107.8 . . ?
C01X C01N C023 110.9(3) . . ?
C023 C01N H01N 107.8 . . ?
C019 C01O H01O 119.8 . . ?
C01R C01O C019 120.4(3) . . ?
C01R C01O H01O 119.8 . . ?
C012 C01P H01A 109.5 . . ?
C012 C01P H01C 109.5 . . ?
C012 C01P H01D 109.5 . . ?
H01A C01P H01C 109.5 . . ?
H01A C01P H01D 109.5 . . ?
H01C C01P H01D 109.5 . . ?
F00H C01Q C01A 120.0(3) . . ?
F00H C01Q C01L 120.2(3) . . ?
C01L C01Q C01A 119.8(2) . . ?
C011 C01R H01R 119.8 . . ?
C01O C01R C011 120.5(2) . . ?
C01O C01R H01R 119.8 . . ?
F00B C01S C01H 120.8(3) . . ?
F00B C01S C01T 120.4(3) . . ?
C01H C01S C01T 118.8(2) . . ?
F00E C01T C01E 120.8(2) . . ?
F00E C01T C01S 120.1(2) . . ?
C01E C01T C01S 119.1(2) . . ?
C01G C01U H01U 120.1 . . ?
C01G C01U C01Y 119.7(3) . . ?
C01Y C01U H01U 120.1 . . ?
C012 C01V H01E 109.5 . . ?
C012 C01V H01H 109.5 . . ?
C012 C01V H01J 109.5 . . ?
H01E C01V H01H 109.5 . . ?
H01E C01V H01J 109.5 . . ?
H01H C01V H01J 109.5 . . ?
C01B C01W C01M 120.0(2) . . ?
C01B C01W H01W 120.0 . . ?
C01M C01W H01W 120.0 . . ?
C01N C01X H01K 109.5 . . ?
C01N C01X H01L 109.5 . . ?
C01N C01X H01P 109.5 . . ?
H01K C01X H01L 109.5 . . ?
H01K C01X H01P 109.5 . . ?
H01L C01X H01P 109.5 . . ?
C01K C01Y H01Y 119.4 . . ?
C01U C01Y C01K 121.2(3) . . ?
C01U C01Y H01Y 119.4 . . ?
C01K C020 H020 107.6 . . ?
C01K C020 C025 113.4(3) . . ?
C025 C020 H020 107.6 . . ?
C026 C020 C01K 109.3(3) . . ?
C026 C020 H020 107.6 . . ?
C026 C020 C025 111.2(3) . . ?
F00K C021 C01D 120.5(3) . . ?
F00K C021 C01J 120.2(3) . . ?
C01D C021 C01J 119.3(2) . . ?
C015 C022 H02A 109.5 . . ?
C015 C022 H02B 109.5 . . ?
C015 C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01N C023 H02D 109.5 . . ?
C01N C023 H02E 109.5 . . ?
C01N C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
C015 C024 H02G 109.5 . . ?
C015 C024 H02H 109.5 . . ?
C015 C024 H02I 109.5 . . ?
H02G C024 H02H 109.5 . . ?
H02G C024 H02I 109.5 . . ?
H02H C024 H02I 109.5 . . ?
C020 C025 H02J 109.5 . . ?
C020 C025 H02K 109.5 . . ?
C020 C025 H02L 109.5 . . ?
H02J C025 H02K 109.5 . . ?
H02J C025 H02L 109.5 . . ?
H02K C025 H02L 109.5 . . ?
C020 C026 H02M 109.5 . . ?
C020 C026 H02N 109.5 . . ?
C020 C026 H02O 109.5 . . ?
H02M C026 H02N 109.5 . . ?
H02M C026 H02O 109.5 . . ?
H02N C026 H02O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 O1 C00Y P1 -4.0(4) . . . . ?
Sn1 O1 C00Y C00O 175.33(17) . . . . ?
Sn1 N2 C00L C00S -91.7(2) . . . . ?
Sn1 N2 C00L C017 85.8(2) . . . . ?
Sn1 N2 C013 C00W -9.8(3) . . . . ?
Sn1 N2 C013 C00Z 169.25(17) . . . . ?
Sn1 N1 C00N C00U -163.76(16) . . . . ?
Sn1 N1 C00N C00W 14.7(3) . . . . ?
Sn1 N1 C00V C014 76.1(2) . . . . ?
Sn1 N1 C00V C01K -104.9(2) . . . . ?
P1 C00W C013 N2 96.9(2) . . . . ?
P1 C00W C013 C00Z -82.3(2) . . . . ?
F003 C00X C01C F00D 1.5(3) . . . . ?
F003 C00X C01C C01L -177.6(2) . . . . ?
F004 C016 C01H F00A 0.8(3) . . . . ?
F004 C016 C01H C01S -176.8(2) . . . . ?
F006 C01E C01T F00E 1.4(4) . . . . ?
F006 C01E C01T C01S 179.8(2) . . . . ?
F007 C010 C01J F00C 0.9(4) . . . . ?
F007 C010 C01J C021 -179.5(3) . . . . ?
F008 C00R C00T C010 -177.0(2) . . . . ?
F008 C00R C00T B1 -4.1(4) . . . . ?
F008 C00R C01D F00F -0.1(3) . . . . ?
F008 C00R C01D C021 178.2(2) . . . . ?
F009 C01A C01Q F00H -1.6(4) . . . . ?
F009 C01A C01Q C01L 177.9(2) . . . . ?
F00A C01H C01S F00B -0.5(4) . . . . ?
F00A C01H C01S C01T -178.1(2) . . . . ?
F00B C01S C01T F00E 0.5(4) . . . . ?
F00B C01S C01T C01E -177.9(2) . . . . ?
F00C C01J C021 F00K -1.2(5) . . . . ?
F00C C01J C021 C01D -179.8(3) . . . . ?
F00D C01C C01L F00J -0.1(4) . . . . ?
F00D C01C C01L C01Q -179.9(3) . . . . ?
F00F C01D C021 F00K -0.9(4) . . . . ?
F00F C01D C021 C01J 177.7(3) . . . . ?
N2 C00L C00S C01B -178.6(2) . . . . ?
N2 C00L C00S C01N 5.5(3) . . . . ?
N2 C00L C017 C015 1.5(3) . . . . ?
N2 C00L C017 C01M 179.3(2) . . . . ?
N1 C00N C00W P1 -101.0(2) . . . . ?
N1 C00N C00W C013 28.2(3) . . . . ?
N1 C00V C014 C012 1.9(3) . . . . ?
N1 C00V C014 C01G -179.3(2) . . . . ?
N1 C00V C01K C01Y 178.8(2) . . . . ?
N1 C00V C01K C020 0.4(4) . . . . ?
F00J C01L C01Q F00H 0.4(4) . . . . ?
F00J C01L C01Q C01A -179.1(3) . . . . ?
C00L N2 C013 C00W -177.0(2) . . . . ?
C00L N2 C013 C00Z 2.1(3) . . . . ?
C00L C00S C01B C01W -1.7(4) . . . . ?
C00L C00S C01N C01X 101.7(3) . . . . ?
C00L C00S C01N C023 -134.2(3) . . . . ?
C00L C017 C01M C01W 0.2(4) . . . . ?
C00M C00X C01C F00D 180.0(2) . . . . ?
C00M C00X C01C C01L 0.8(4) . . . . ?
C00M C01A C01Q F00H 179.7(2) . . . . ?
C00M C01A C01Q C01L -0.8(4) . . . . ?
C00N N1 C00V C014 -90.8(3) . . . . ?
C00N N1 C00V C01K 88.2(3) . . . . ?
C00N C00W C013 N2 -31.0(3) . . . . ?
C00N C00W C013 C00Z 149.8(2) . . . . ?
C00O C00P B1 C00M -166.1(2) . . . . ?
C00O C00P B1 C00Q -43.9(3) . . . . ?
C00O C00P B1 C00T 82.0(3) . . . . ?
C00O C011 C01F C01I 176.4(2) . . . . ?
C00O C011 C01R C01O -175.7(2) . . . . ?
C00P C00O C00Y P1 176.80(17) . . . . ?
C00P C00O C00Y O1 -2.6(3) . . . . ?
C00P C00O C011 C01F -76.4(3) . . . . ?
C00P C00O C011 C01R 102.0(3) . . . . ?
C00Q C016 C01H F00A 178.3(2) . . . . ?
C00Q C016 C01H C01S 0.6(4) . . . . ?
C00Q C01E C01T F00E -177.5(2) . . . . ?
C00Q C01E C01T C01S 0.8(4) . . . . ?
C00R C00T C010 F007 178.4(2) . . . . ?
C00R C00T C010 C01J -1.8(4) . . . . ?
C00R C00T B1 C00M -108.8(2) . . . . ?
C00R C00T B1 C00P 7.6(3) . . . . ?
C00R C00T B1 C00Q 129.9(2) . . . . ?
C00R C01D C021 F00K -179.2(3) . . . . ?
C00R C01D C021 C01J -0.6(4) . . . . ?
C00S C00L C017 C015 178.9(2) . . . . ?
C00S C00L C017 C01M -3.3(3) . . . . ?
C00S C01B C01W C01M -1.2(4) . . . . ?
C00T C00R C01D F00F -179.0(2) . . . . ?
C00T C00R C01D C021 -0.7(4) . . . . ?
C00T C010 C01J F00C -178.9(3) . . . . ?
C00T C010 C01J C021 0.7(4) . . . . ?
C00U C00N C00W P1 77.6(2) . . . . ?
C00U C00N C00W C013 -153.3(2) . . . . ?
C00V N1 C00N C00U 2.8(3) . . . . ?
C00V N1 C00N C00W -178.70(19) . . . . ?
C00V C014 C01G C01U -0.3(4) . . . . ?
C00V C01K C01Y C01U 1.2(5) . . . . ?
C00V C01K C020 C025 -139.7(3) . . . . ?
C00V C01K C020 C026 95.7(3) . . . . ?
C00W P1 C00Y O1 0.4(2) . . . . ?
C00W P1 C00Y C00O -178.91(15) . . . . ?
C00X C00M B1 C00P -55.1(3) . . . . ?
C00X C00M B1 C00Q -173.2(2) . . . . ?
C00X C00M B1 C00T 65.6(2) . . . . ?
C00X C00M C01A F009 -177.8(2) . . . . ?
C00X C00M C01A C01Q 0.8(4) . . . . ?
C00X C01C C01L F00J 179.1(3) . . . . ?
C00X C01C C01L C01Q -0.7(4) . . . . ?
C00Y C00O C00P B1 177.9(2) . . . . ?
C00Y C00O C011 C01F 102.2(3) . . . . ?
C00Y C00O C011 C01R -79.4(3) . . . . ?
C010 C00T B1 C00M 63.6(3) . . . . ?
C010 C00T B1 C00P -180.0(2) . . . . ?
C010 C00T B1 C00Q -57.7(3) . . . . ?
C010 C01J C021 F00K 179.2(3) . . . . ?
C010 C01J C021 C01D 0.6(5) . . . . ?
C011 C00O C00P B1 -3.6(4) . . . . ?
C011 C00O C00Y P1 -1.8(2) . . . . ?
C011 C00O C00Y O1 178.76(19) . . . . ?
C011 C01F C01I C019 0.1(4) . . . . ?
C012 C014 C01G C01U 178.6(3) . . . . ?
C013 N2 C00L C00S 76.1(3) . . . . ?
C013 N2 C00L C017 -106.4(2) . . . . ?
C014 C00V C01K C01Y -2.2(4) . . . . ?
C014 C00V C01K C020 179.5(3) . . . . ?
C014 C01G C01U C01Y -0.7(5) . . . . ?
C015 C017 C01M C01W 178.1(2) . . . . ?
C016 C00Q B1 C00M -128.0(2) . . . . ?
C016 C00Q B1 C00P 112.7(3) . . . . ?
C016 C00Q B1 C00T -14.0(3) . . . . ?
C016 C00Q C01E F006 -179.6(2) . . . . ?
C016 C00Q C01E C01T -0.7(4) . . . . ?
C016 C01H C01S F00B 177.2(2) . . . . ?
C016 C01H C01S C01T -0.4(4) . . . . ?
C017 C00L C00S C01B 4.0(3) . . . . ?
C017 C00L C00S C01N -171.8(2) . . . . ?
C017 C01M C01W C01B 2.0(4) . . . . ?
B1 C00M C00X F003 4.0(3) . . . . ?
B1 C00M C00X C01C -174.4(2) . . . . ?
B1 C00M C01A F009 -4.9(4) . . . . ?
B1 C00M C01A C01Q 173.7(2) . . . . ?
B1 C00Q C016 F004 4.9(4) . . . . ?
B1 C00Q C016 C01H -172.4(2) . . . . ?
B1 C00Q C01E F006 -6.5(3) . . . . ?
B1 C00Q C01E C01T 172.4(2) . . . . ?
B1 C00T C010 F007 5.1(3) . . . . ?
B1 C00T C010 C01J -175.1(2) . . . . ?
C019 C01O C01R C011 -1.7(4) . . . . ?
C01A C00M C00X F003 177.6(2) . . . . ?
C01A C00M C00X C01C -0.8(3) . . . . ?
C01A C00M B1 C00P 132.3(2) . . . . ?
C01A C00M B1 C00Q 14.3(3) . . . . ?
C01A C00M B1 C00T -107.0(3) . . . . ?
C01B C00S C01N C01X -74.1(3) . . . . ?
C01B C00S C01N C023 50.0(3) . . . . ?
C01C C01L C01Q F00H -179.8(3) . . . . ?
C01C C01L C01Q C01A 0.7(4) . . . . ?
C01D C00R C00T C010 1.8(4) . . . . ?
C01D C00R C00T B1 174.7(2) . . . . ?
C01E C00Q C016 F004 177.3(2) . . . . ?
C01E C00Q C016 C01H 0.0(4) . . . . ?
C01E C00Q B1 C00M 60.1(3) . . . . ?
C01E C00Q B1 C00P -59.3(3) . . . . ?
C01E C00Q B1 C00T 174.1(2) . . . . ?
C01F C011 C01R C01O 2.8(4) . . . . ?
C01G C01U C01Y C01K 0.2(5) . . . . ?
C01H C01S C01T F00E 178.1(2) . . . . ?
C01H C01S C01T C01E -0.2(4) . . . . ?
C01I C019 C01O C01R -0.3(4) . . . . ?
C01K C00V C014 C012 -177.1(2) . . . . ?
C01K C00V C014 C01G 1.7(4) . . . . ?
C01N C00S C01B C01W 174.3(2) . . . . ?
C01O C019 C01I C01F 1.1(4) . . . . ?
C01P C012 C014 C00V -113.1(3) . . . . ?
C01P C012 C014 C01G 68.1(3) . . . . ?
C01R C011 C01F C01I -2.0(4) . . . . ?
C01V C012 C014 C00V 123.0(3) . . . . ?
C01V C012 C014 C01G -55.7(3) . . . . ?
C01Y C01K C020 C025 42.0(4) . . . . ?
C01Y C01K C020 C026 -82.7(4) . . . . ?
C020 C01K C01Y C01U 179.6(3) . . . . ?
C022 C015 C017 C00L -144.8(3) . . . . ?
C022 C015 C017 C01M 37.4(4) . . . . ?
C024 C015 C017 C00L 90.7(3) . . . . ?
C024 C015 C017 C01M -87.1(3) . . . . ?

_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 0.135 0.026 0.112 29.8 1.5 ?
2 -0.135 -0.026 0.888 29.8 1.5 ?
3 0.000 0.500 1.000 172.8 48.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_f3
_database_code_depnum_ccdc_archive 'CCDC 2263625'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H51 B F15 N2 O5 P Sn, 1.6(C H2 Cl2), C H2 Cl0.5'
_chemical_formula_sum            'C58.60 H56.20 B Cl3.70 F15 N2 O5 P Sn'
_chemical_formula_weight         1445.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9857(3)
_cell_length_b                   18.8170(4)
_cell_length_c                   24.5153(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.8090(10)
_cell_angle_gamma                90
_cell_volume                     6418.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.624
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2919
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            113733
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         3.494
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9403
_reflns_number_total             11344
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.797
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         11344
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.041
_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)+(0.0755P)²+9.2113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C9 \\sim C8-C10
 with sigma of 0.02
 Cl03-C02A \\sim Cl-C02B
 with sigma of 0.02
 Cl00-C02A \\sim Cl6-C02B
 with sigma of 0.02
 Cl03-Cl00 \\sim Cl-Cl6
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C60 \\sim Cl2 \\sim Cl3: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Cl4 \\sim C59 \\sim Cl5: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Cl \\sim C02B \\sim Cl6: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Cl03 \\sim C02A \\sim Cl00: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Others
 Sof(H8BC)=Sof(H8BD)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(1)
 Sof(H8AA)=Sof(H8AB)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
 Fixed Sof: Cl03(0.9) Cl00(0.9) C02A(0.9) H02A(0.9) H02B(0.9) Cl4(0.4)
 Cl5(0.4) C59(0.4) H59A(0.4) H59B(0.4) Cl1(0.5) Cl3(0.2) Cl2(0.2) C60(0.2)
 H60A(0.2) H60B(0.2) Cl(0.1) C02B(0.1) H02C(0.1) H02D(0.1) Cl6(0.1)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C23(H23), C35(H35), C26(H26), C38(H38)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8AA,H8AB), C8(H8BC,H8BD), C02A(H02A,H02B), C59(H59A,H59B),
 C58(H58A,H58B), C60(H60A,H60B), C02B(H02C,H02D)
5.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C20(H20), C18(H18), C30(H30), C19(H19)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C36(H36A,H36B,H36C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C37(H37A,
 H37B,H37C), C25(H25A,H25B,H25C), C6(H6A,H6B,H6C), C39(H39A,H39B,H39C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C)
;
_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 0.38286(2) 0.29022(2) 0.45437(2) 0.04782(11) Uani 1 1 d . . . . .
P1 P 0.45535(8) 0.26291(5) 0.55481(5) 0.0452(2) Uani 1 1 d . . . . .
Cl03 Cl -0.12475(15) 0.06868(14) 0.48886(13) 0.1107(7) Uani 0.9 1 d D U P A 1
F6 F 0.1343(2) 0.19164(14) 0.65961(12) 0.0612(7) Uani 1 1 d . . . . .
Cl00 Cl -0.0983(2) 0.02315(15) 0.60091(16) 0.1429(11) Uani 0.9 1 d D U P A 1
O3 O 0.2951(2) 0.22972(14) 0.61667(12) 0.0457(6) Uani 1 1 d . . . . .
F5 F 0.2523(2) 0.36632(16) 0.55237(13) 0.0714(8) Uani 1 1 d . . . . .
O5 O 0.2963(2) 0.07398(16) 0.61959(15) 0.0580(8) Uani 1 1 d . . . . .
F15 F 0.2648(2) 0.37335(17) 0.75282(14) 0.0792(9) Uani 1 1 d . . . . .
F1 F 0.4748(2) 0.36085(19) 0.71130(14) 0.0799(9) Uani 1 1 d . . . . .
F7 F -0.0531(2) 0.2185(2) 0.64944(16) 0.0892(11) Uani 1 1 d . . . . .
O4 O 0.4288(2) 0.02468(16) 0.58975(15) 0.0609(8) Uani 1 1 d . . . . .
F11 F 0.3983(3) 0.15804(18) 0.69734(14) 0.0911(11) Uani 1 1 d . . . . .
O2 O 0.6498(2) 0.1290(2) 0.56044(16) 0.0667(9) Uani 1 1 d . . . . .
F4 F 0.3503(3) 0.47216(18) 0.51305(16) 0.1004(13) Uani 1 1 d . . . . .
F10 F 0.1944(3) 0.43855(16) 0.65208(18) 0.0956(12) Uani 1 1 d . . . . .
F14 F 0.3112(3) 0.3367(3) 0.85667(15) 0.1029(13) Uani 1 1 d . . . . .
N1 N 0.5319(2) 0.24738(18) 0.44244(15) 0.0465(8) Uani 1 1 d . . . . .
F3 F 0.5092(4) 0.52514(18) 0.5722(2) 0.1156(17) Uani 1 1 d . . . . .
O1 O 0.5720(3) 0.1604(2) 0.63160(16) 0.0748(10) Uani 1 1 d . . . . .
F13 F 0.3961(3) 0.2092(2) 0.88247(14) 0.1084(15) Uani 1 1 d . . . . .
N2 N 0.3384(2) 0.17475(18) 0.43659(15) 0.0454(8) Uani 1 1 d . . . . .
F8 F -0.1194(3) 0.3541(3) 0.64206(16) 0.1095(15) Uani 1 1 d . . . . .
F9 F 0.0084(3) 0.4631(2) 0.6448(2) 0.1208(16) Uani 1 1 d . . . . .
F12 F 0.4357(4) 0.1204(2) 0.80033(17) 0.1112(14) Uani 1 1 d . . . . .
C3 C 0.3633(3) 0.2129(2) 0.58745(17) 0.0429(9) Uani 1 1 d . . . . .
F2 F 0.5684(3) 0.4673(2) 0.6718(2) 0.1094(14) Uani 1 1 d . . . . .
C40 C 0.3562(4) 0.3586(2) 0.6346(2) 0.0538(11) Uani 1 1 d . . . . .
C13 C 0.4898(3) 0.1366(2) 0.48552(19) 0.0456(9) Uani 1 1 d . . . . .
H13 H 0.521973 0.089149 0.489676 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3954(3) 0.1465(2) 0.57378(18) 0.0445(9) Uani 1 1 d . . . . .
C52 C 0.3256(3) 0.2665(2) 0.71860(18) 0.0501(10) Uani 1 1 d . . . . .
C47 C 0.1073(4) 0.2604(3) 0.65316(19) 0.0543(11) Uani 1 1 d . . . . .
C28 C 0.2460(3) 0.1626(2) 0.40475(19) 0.0492(10) Uani 1 1 d . . . . .
C33 C 0.1616(3) 0.1790(3) 0.4285(2) 0.0548(11) Uani 1 1 d . . . . .
C4 C 0.3768(3) 0.0759(2) 0.59469(19) 0.0484(10) Uani 1 1 d . . . . .
C12 C 0.5537(3) 0.1826(2) 0.45265(18) 0.0472(10) Uani 1 1 d . . . . .
C1 C 0.4836(3) 0.1649(2) 0.54480(18) 0.0449(9) Uani 1 1 d . . . . .
C11 C 0.6406(3) 0.1475(3) 0.4345(2) 0.0580(12) Uani 1 1 d . . . . .
H11A H 0.678136 0.182365 0.415932 0.087 Uiso 1 1 calc R U . . .
H11B H 0.620832 0.108767 0.409112 0.087 Uiso 1 1 calc R U . . .
H11C H 0.679987 0.128356 0.466454 0.087 Uiso 1 1 calc R U . . .
C14 C 0.3898(3) 0.1227(2) 0.45668(16) 0.0415(9) Uani 1 1 d . . . . .
C21 C 0.6715(3) 0.3275(2) 0.4563(2) 0.0563(11) Uani 1 1 d . . . . .
C48 C 0.0087(4) 0.2721(3) 0.6485(2) 0.0663(14) Uani 1 1 d . . . . .
C15 C 0.3611(3) 0.0461(2) 0.4541(2) 0.0548(11) Uani 1 1 d . . . . .
H15A H 0.294689 0.041939 0.437361 0.082 Uiso 1 1 calc R U . . .
H15B H 0.365996 0.026345 0.491280 0.082 Uiso 1 1 calc R U . . .
H15C H 0.403844 0.019836 0.432025 0.082 Uiso 1 1 calc R U . . .
C46 C 0.1757(4) 0.3127(2) 0.65248(19) 0.0532(11) Uani 1 1 d . . . . .
C23 C 0.6939(4) 0.3063(3) 0.5150(2) 0.0605(12) Uani 1 1 d . . . . .
H23 H 0.646295 0.269054 0.523100 0.073 Uiso 1 1 calc R U . . .
C32 C 0.0744(4) 0.1681(3) 0.3972(2) 0.0674(14) Uani 1 1 d . . . . .
H32 H 0.016339 0.178976 0.412429 0.081 Uiso 1 1 calc R U . . .
C31 C 0.0700(4) 0.1417(4) 0.3445(2) 0.0750(15) Uani 1 1 d . . . . .
H31 H 0.009617 0.134523 0.323818 0.090 Uiso 1 1 calc R U . . .
C53 C 0.3708(4) 0.2031(3) 0.7348(2) 0.0614(12) Uani 1 1 d . . . . .
C7 C 0.5789(3) 0.1488(2) 0.5795(2) 0.0518(10) Uani 1 1 d . . . . .
C17 C 0.5806(4) 0.3190(3) 0.3656(2) 0.0608(12) Uani 1 1 d . . . . .
C35 C 0.1619(3) 0.2024(3) 0.4878(2) 0.0570(11) Uani 1 1 d . . . . .
H35 H 0.227840 0.220280 0.500295 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5973(3) 0.2978(2) 0.4201(2) 0.0529(11) Uani 1 1 d . . . . .
C43 C 0.4603(6) 0.4711(3) 0.5926(3) 0.082(2) Uani 1 1 d . . . . .
C45 C 0.4381(4) 0.3866(3) 0.6624(2) 0.0635(13) Uani 1 1 d . . . . .
C36 C 0.1427(4) 0.1389(4) 0.5229(2) 0.0771(16) Uani 1 1 d . . . . .
H36A H 0.077976 0.120645 0.512024 0.116 Uiso 1 1 calc R U . . .
H36B H 0.147686 0.153186 0.561569 0.116 Uiso 1 1 calc R U . . .
H36C H 0.190090 0.101672 0.517988 0.116 Uiso 1 1 calc R U . . .
B01K B 0.2915(4) 0.2928(2) 0.6550(2) 0.0484(11) Uani 1 1 d . . . . .
C22 C 0.6828(4) 0.3683(3) 0.5542(3) 0.0703(14) Uani 1 1 d . . . . .
H22A H 0.731072 0.404725 0.548750 0.105 Uiso 1 1 calc R U . . .
H22B H 0.691897 0.351230 0.592106 0.105 Uiso 1 1 calc R U . . .
H22C H 0.618372 0.388798 0.546770 0.105 Uiso 1 1 calc R U . . .
C57 C 0.3067(4) 0.3092(3) 0.7629(2) 0.0593(12) Uani 1 1 d . . . . .
C5 C 0.2752(5) 0.0089(3) 0.6479(3) 0.0777(17) Uani 1 1 d . . . . .
H5A H 0.331087 -0.005531 0.673535 0.093 Uiso 1 1 calc R U . . .
H5B H 0.259982 -0.030018 0.621246 0.093 Uiso 1 1 calc R U . . .
C49 C -0.0234(4) 0.3420(4) 0.6453(2) 0.0788(18) Uani 1 1 d . . . . .
C20 C 0.7288(4) 0.3795(3) 0.4344(3) 0.0648(13) Uani 1 1 d . . . . .
H20 H 0.779742 0.400490 0.457453 0.078 Uiso 1 1 calc R U . . .
C41 C 0.3303(4) 0.3899(2) 0.5840(2) 0.0614(13) Uani 1 1 d . . . . .
C18 C 0.6409(4) 0.3714(3) 0.3468(3) 0.0728(15) Uani 1 1 d . . . . .
H18 H 0.631124 0.386557 0.309671 0.087 Uiso 1 1 calc R U . . .
C55 C 0.3297(4) 0.2909(3) 0.8169(2) 0.0694(16) Uani 1 1 d . . . . .
C29 C 0.2425(4) 0.1355(3) 0.3512(2) 0.0589(11) Uani 1 1 d . . . . .
C26 C 0.5081(4) 0.2841(3) 0.3248(2) 0.0670(13) Uani 1 1 d . . . . .
H26 H 0.462976 0.256432 0.345813 0.080 Uiso 1 1 calc R U . . .
C30 C 0.1532(4) 0.1261(3) 0.3222(2) 0.0676(13) Uani 1 1 d . . . . .
H30 H 0.149608 0.108216 0.285762 0.081 Uiso 1 1 calc R U . . .
C56 C 0.3727(4) 0.2272(4) 0.8296(2) 0.0738(17) Uani 1 1 d . . . . .
C50 C 0.0405(5) 0.3955(4) 0.6466(3) 0.0825(19) Uani 1 1 d . . . . .
C54 C 0.3931(5) 0.1835(3) 0.7882(2) 0.0747(15) Uani 1 1 d . . . . .
C19 C 0.7136(4) 0.4008(3) 0.3811(3) 0.0751(16) Uani 1 1 d . . . . .
H19 H 0.753520 0.436268 0.367684 0.090 Uiso 1 1 calc R U . . .
C24 C 0.7952(4) 0.2727(3) 0.5252(3) 0.0761(16) Uani 1 1 d . . . . .
H24A H 0.802622 0.236333 0.497303 0.114 Uiso 1 1 calc R U . . .
H24B H 0.803015 0.250922 0.561637 0.114 Uiso 1 1 calc R U . . .
H24C H 0.844021 0.309672 0.522941 0.114 Uiso 1 1 calc R U . . .
C44 C 0.4895(5) 0.4424(3) 0.6424(3) 0.0824(19) Uani 1 1 d . . . . .
C51 C 0.1372(4) 0.3810(3) 0.6504(2) 0.0675(14) Uani 1 1 d . . . . .
C42 C 0.3801(5) 0.4448(3) 0.5631(3) 0.0748(17) Uani 1 1 d . . . . .
C27 C 0.5609(5) 0.2313(4) 0.2913(3) 0.092(2) Uani 1 1 d . . . . .
H27A H 0.608444 0.256737 0.271867 0.138 Uiso 1 1 calc R U . . .
H27B H 0.514628 0.207596 0.264594 0.138 Uiso 1 1 calc R U . . .
H27C H 0.593542 0.195829 0.315774 0.138 Uiso 1 1 calc R U . . .
C38 C 0.3315(5) 0.1146(4) 0.3227(3) 0.094(2) Uani 1 1 d . . . . .
H38 H 0.390422 0.129321 0.346534 0.113 Uiso 1 1 calc R U . . .
C8 C 0.6610(5) 0.1578(5) 0.6686(3) 0.102(2) Uani 1 1 d D . . . .
H8AA H 0.692277 0.111077 0.665114 0.122 Uiso 0.60(3) 1 calc R U P B 1
H8AB H 0.705627 0.194940 0.657755 0.122 Uiso 0.60(3) 1 calc R U P B 1
H8BC H 0.652849 0.127208 0.700602 0.122 Uiso 0.40(3) 1 calc R U P B 2
H8BD H 0.714357 0.138743 0.649297 0.122 Uiso 0.40(3) 1 calc R U P B 2
C34 C 0.0915(5) 0.2627(4) 0.4948(3) 0.090(2) Uani 1 1 d . . . . .
H34A H 0.107364 0.303346 0.472419 0.135 Uiso 1 1 calc R U . . .
H34B H 0.095880 0.276845 0.533441 0.135 Uiso 1 1 calc R U . . .
H34C H 0.026006 0.246634 0.483029 0.135 Uiso 1 1 calc R U . . .
C02A C -0.1177(6) 0.0937(4) 0.5599(4) 0.101(2) Uani 0.9 1 d D U P A 1
H02A H -0.064891 0.128390 0.567897 0.121 Uiso 0.9 1 calc R U P A 1
H02B H -0.178497 0.117079 0.567346 0.121 Uiso 0.9 1 calc R U P A 1
C37 C 0.3352(6) 0.0334(5) 0.3132(4) 0.123(3) Uani 1 1 d . . . . .
H37A H 0.336161 0.008699 0.348493 0.185 Uiso 1 1 calc R U . . .
H37B H 0.393448 0.021437 0.296046 0.185 Uiso 1 1 calc R U . . .
H37C H 0.278498 0.018555 0.289190 0.185 Uiso 1 1 calc R U . . .
C25 C 0.4492(6) 0.3370(5) 0.2891(4) 0.116(3) Uani 1 1 d . . . . .
H25A H 0.431138 0.376869 0.311616 0.174 Uiso 1 1 calc R U . . .
H25B H 0.390963 0.313688 0.272019 0.174 Uiso 1 1 calc R U . . .
H25C H 0.487186 0.354604 0.260471 0.174 Uiso 1 1 calc R U . . .
C6 C 0.1901(7) 0.0246(4) 0.6787(4) 0.139(4) Uani 1 1 d . . . . .
H6A H 0.136043 0.040282 0.652964 0.208 Uiso 1 1 calc R U . . .
H6B H 0.206844 0.062250 0.705655 0.208 Uiso 1 1 calc R U . . .
H6C H 0.171845 -0.018393 0.697694 0.208 Uiso 1 1 calc R U . . .
C39 C 0.3296(7) 0.1530(7) 0.2686(3) 0.147(5) Uani 1 1 d . . . . .
H39A H 0.274617 0.136387 0.243914 0.221 Uiso 1 1 calc R U . . .
H39B H 0.389221 0.143280 0.252130 0.221 Uiso 1 1 calc R U . . .
H39C H 0.323663 0.204232 0.274578 0.221 Uiso 1 1 calc R U . . .
C9 C 0.6429(13) 0.169(2) 0.7256(7) 0.21(2) Uani 0.60(3) 1 d D . P B 1
H9A H 0.702456 0.161545 0.749597 0.311 Uiso 0.60(3) 1 calc R U P B 1
H9B H 0.593978 0.135247 0.735374 0.311 Uiso 0.60(3) 1 calc R U P B 1
H9C H 0.619946 0.217638 0.730182 0.311 Uiso 0.60(3) 1 calc R U P B 1
C10 C 0.6808(19) 0.2300(10) 0.6858(13) 0.138(14) Uani 0.40(3) 1 d D . P B 2
H10A H 0.686220 0.259911 0.653552 0.207 Uiso 0.40(3) 1 calc R U P B 2
H10B H 0.741325 0.231568 0.709742 0.207 Uiso 0.40(3) 1 calc R U P B 2
H10C H 0.628444 0.247519 0.705854 0.207 Uiso 0.40(3) 1 calc R U P B 2
Cl4 Cl 0.6545(7) 0.1703(5) 0.8544(5) 0.153(4) Uani 0.4 1 d . U P C 1
Cl5 Cl 0.7350(7) 0.0330(4) 0.8438(5) 0.160(3) Uani 0.4 1 d . U P C 1
C59 C 0.649(2) 0.0906(14) 0.8736(17) 0.158(5) Uani 0.4 1 d . U P C 1
H59A H 0.583416 0.072336 0.863287 0.190 Uiso 0.4 1 calc R U P C 1
H59B H 0.661452 0.088656 0.914027 0.190 Uiso 0.4 1 calc R U P C 1
Cl1 Cl 0.4851(5) 0.0701(3) 0.9929(4) 0.206(4) Uani 0.5 1 d . . P . .
C58 C 0.5909(6) 0.0190(4) 1.0030(5) 0.135(4) Uani 1 1 d . . . . .
H58A H 0.631043 0.030344 1.037478 0.162 Uiso 1 1 calc R U . . .
H58B H 0.629798 0.020191 0.971414 0.162 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7248(12) 0.0433(7) 0.8834(8) 0.143(5) Uani 0.2 1 d . U P C -1
Cl2 Cl 0.6715(13) 0.1723(7) 0.8267(5) 0.099(4) Uani 0.2 1 d . U P C -1
C60 C 0.656(4) 0.076(2) 0.838(2) 0.121(5) Uani 0.2 1 d . U P C -1
H60A H 0.589016 0.067680 0.847246 0.145 Uiso 0.2 1 calc R U P C -1
H60B H 0.663013 0.050499 0.803519 0.145 Uiso 0.2 1 calc R U P C -1
Cl Cl -0.114(2) 0.0399(15) 0.5330(12) 0.130(7) Uani 0.1 1 d D U P D 2
C02B C -0.043(4) 0.066(5) 0.5956(15) 0.138(10) Uani 0.1 1 d D U P D 2
H02C H 0.015986 0.036172 0.600791 0.166 Uiso 0.1 1 calc R U P D 2
H02D H -0.022525 0.116064 0.592754 0.166 Uiso 0.1 1 calc R U P D 2
Cl6 Cl -0.105(2) 0.0566(13) 0.6494(13) 0.152(9) Uani 0.1 1 d D U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 P1 2.6172(12) . ?
Sn1 N1 2.281(3) . ?
Sn1 N2 2.290(3) . ?
P1 C3 1.841(4) . ?
P1 C1 1.907(4) . ?
Cl03 C02A 1.797(10) . ?
F6 C47 1.353(5) . ?
Cl00 C02A 1.672(9) . ?
O3 C3 1.289(5) . ?
O3 B01K 1.517(5) . ?
F5 C41 1.347(7) . ?
O5 C4 1.335(5) . ?
O5 C5 1.452(6) . ?
F15 C57 1.354(6) . ?
F1 C45 1.346(7) . ?
F7 C48 1.331(7) . ?
O4 C4 1.220(5) . ?
F11 C53 1.336(6) . ?
O2 C7 1.197(5) . ?
F4 C42 1.357(7) . ?
F10 C51 1.345(7) . ?
F14 C55 1.346(6) . ?
N1 C12 1.275(6) . ?
N1 C16 1.462(6) . ?
F3 C43 1.350(6) . ?
O1 C7 1.309(6) . ?
O1 C8 1.465(7) . ?
F13 C56 1.346(6) . ?
N2 C28 1.459(6) . ?
N2 C14 1.283(5) . ?
F8 C49 1.357(7) . ?
F9 C50 1.349(7) . ?
F12 C54 1.348(7) . ?
C3 C2 1.381(5) . ?
F2 C44 1.340(8) . ?
C40 C45 1.376(8) . ?
C40 B01K 1.642(7) . ?
C40 C41 1.388(7) . ?
C13 H13 1.0000 . ?
C13 C12 1.532(6) . ?
C13 C1 1.559(6) . ?
C13 C14 1.524(6) . ?
C2 C4 1.457(6) . ?
C2 C1 1.525(6) . ?
C52 C53 1.389(7) . ?
C52 B01K 1.660(7) . ?
C52 C57 1.397(6) . ?
C47 C48 1.390(7) . ?
C47 C46 1.373(7) . ?
C28 C33 1.402(6) . ?
C28 C29 1.405(7) . ?
C33 C32 1.389(7) . ?
C33 C35 1.520(7) . ?
C12 C11 1.490(6) . ?
C1 C7 1.537(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 C15 1.495(6) . ?
C21 C23 1.497(8) . ?
C21 C16 1.410(7) . ?
C21 C20 1.405(7) . ?
C48 C49 1.388(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C46 B01K 1.658(7) . ?
C46 C51 1.393(7) . ?
C23 H23 1.0000 . ?
C23 C22 1.529(7) . ?
C23 C24 1.548(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.379(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.366(8) . ?
C53 C54 1.365(8) . ?
C17 C16 1.391(7) . ?
C17 C18 1.405(7) . ?
C17 C26 1.502(8) . ?
C35 H35 1.0000 . ?
C35 C36 1.513(8) . ?
C35 C34 1.522(7) . ?
C43 C44 1.360(10) . ?
C43 C42 1.364(10) . ?
C45 C44 1.389(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C57 C55 1.374(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.503(8) . ?
C49 C50 1.344(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.362(9) . ?
C41 C42 1.374(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.369(9) . ?
C55 C56 1.364(9) . ?
C29 C30 1.385(7) . ?
C29 C38 1.538(7) . ?
C26 H26 1.0000 . ?
C26 C27 1.526(8) . ?
C26 C25 1.514(9) . ?
C30 H30 0.9500 . ?
C56 C54 1.360(9) . ?
C50 C51 1.373(8) . ?
C19 H19 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C37 1.549(11) . ?
C38 C39 1.508(12) . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 C9 1.462(17) . ?
C8 C10 1.440(18) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C02A H02A 0.9900 . ?
C02A H02B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Cl4 C59 1.58(3) . ?
Cl4 Cl2 0.743(15) . ?
Cl4 C60 1.82(5) . ?
Cl5 C59 1.82(3) . ?
Cl5 Cl3 1.01(2) . ?
Cl5 C60 1.37(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 Cl3 1.38(3) . ?
C59 Cl2 1.96(4) . ?
C59 C60 0.92(6) . ?
Cl1 C58 1.992(10) 3_657 ?
Cl1 C58 1.761(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Cl3 C60 1.52(5) . ?
Cl2 C60 1.85(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
Cl C02B 1.81(2) . ?
C02B H02C 0.9900 . ?
C02B H02D 0.9900 . ?
C02B Cl6 1.66(2) . ?

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
N1 Sn1 P1 77.25(10) . . ?
N1 Sn1 N2 82.77(12) . . ?
N2 Sn1 P1 93.71(10) . . ?
C3 P1 Sn1 106.72(14) . . ?
C3 P1 C1 74.05(18) . . ?
C1 P1 Sn1 97.72(14) . . ?
C3 O3 B01K 127.4(3) . . ?
C4 O5 C5 117.6(3) . . ?
C12 N1 Sn1 121.1(3) . . ?
C12 N1 C16 123.1(3) . . ?
C16 N1 Sn1 115.7(3) . . ?
C7 O1 C8 117.2(5) . . ?
C28 N2 Sn1 117.3(3) . . ?
C14 N2 Sn1 121.4(3) . . ?
C14 N2 C28 121.2(4) . . ?
O3 C3 P1 134.9(3) . . ?
O3 C3 C2 129.3(4) . . ?
C2 C3 P1 95.6(3) . . ?
C45 C40 B01K 126.5(5) . . ?
C45 C40 C41 114.2(5) . . ?
C41 C40 B01K 119.3(5) . . ?
C12 C13 H13 106.1 . . ?
C12 C13 C1 112.7(3) . . ?
C1 C13 H13 106.1 . . ?
C14 C13 H13 106.1 . . ?
C14 C13 C12 114.2(4) . . ?
C14 C13 C1 110.9(3) . . ?
C3 C2 C4 131.8(4) . . ?
C3 C2 C1 101.8(3) . . ?
C4 C2 C1 123.6(3) . . ?
C53 C52 B01K 127.1(4) . . ?
C53 C52 C57 112.8(5) . . ?
C57 C52 B01K 120.0(4) . . ?
F6 C47 C48 115.1(5) . . ?
F6 C47 C46 120.0(4) . . ?
C46 C47 C48 124.9(5) . . ?
C33 C28 N2 118.7(4) . . ?
C33 C28 C29 121.1(4) . . ?
C29 C28 N2 120.1(4) . . ?
C28 C33 C35 122.7(4) . . ?
C32 C33 C28 117.8(5) . . ?
C32 C33 C35 119.3(4) . . ?
O5 C4 C2 112.0(3) . . ?
O4 C4 O5 124.3(4) . . ?
O4 C4 C2 123.8(4) . . ?
N1 C12 C13 120.2(3) . . ?
N1 C12 C11 123.5(4) . . ?
C11 C12 C13 116.3(4) . . ?
C13 C1 P1 118.9(3) . . ?
C2 C1 P1 88.4(2) . . ?
C2 C1 C13 118.7(4) . . ?
C2 C1 C7 113.2(4) . . ?
C7 C1 P1 107.4(3) . . ?
C7 C1 C13 108.8(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C14 C13 119.9(4) . . ?
N2 C14 C15 125.6(4) . . ?
C15 C14 C13 114.5(4) . . ?
C16 C21 C23 124.6(4) . . ?
C20 C21 C23 118.8(5) . . ?
C20 C21 C16 116.6(5) . . ?
F7 C48 C47 121.2(5) . . ?
F7 C48 C49 120.8(5) . . ?
C49 C48 C47 117.9(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C47 C46 B01K 121.2(4) . . ?
C47 C46 C51 113.2(5) . . ?
C51 C46 B01K 125.6(5) . . ?
C21 C23 H23 107.4 . . ?
C21 C23 C22 112.1(4) . . ?
C21 C23 C24 111.2(5) . . ?
C22 C23 H23 107.4 . . ?
C22 C23 C24 111.1(5) . . ?
C24 C23 H23 107.4 . . ?
C33 C32 H32 119.2 . . ?
C31 C32 C33 121.6(5) . . ?
C31 C32 H32 119.2 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31 120.2 . . ?
F11 C53 C52 120.2(4) . . ?
F11 C53 C54 115.7(5) . . ?
C54 C53 C52 124.1(5) . . ?
O2 C7 O1 125.3(5) . . ?
O2 C7 C1 123.5(4) . . ?
O1 C7 C1 111.2(4) . . ?
C16 C17 C18 118.0(5) . . ?
C16 C17 C26 123.4(5) . . ?
C18 C17 C26 118.4(5) . . ?
C33 C35 H35 107.6 . . ?
C33 C35 C34 112.6(4) . . ?
C36 C35 C33 109.4(4) . . ?
C36 C35 H35 107.6 . . ?
C36 C35 C34 111.8(5) . . ?
C34 C35 H35 107.6 . . ?
C21 C16 N1 118.1(4) . . ?
C17 C16 N1 119.7(5) . . ?
C17 C16 C21 122.1(4) . . ?
F3 C43 C44 121.0(7) . . ?
F3 C43 C42 119.8(7) . . ?
C44 C43 C42 119.2(5) . . ?
F1 C45 C40 121.7(4) . . ?
F1 C45 C44 114.9(6) . . ?
C40 C45 C44 123.3(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 B01K C40 110.4(3) . . ?
O3 B01K C52 108.9(3) . . ?
O3 B01K C46 104.3(4) . . ?
C40 B01K C52 113.3(4) . . ?
C40 B01K C46 112.7(4) . . ?
C46 B01K C52 106.8(4) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F15 C57 C52 118.9(5) . . ?
F15 C57 C55 116.9(5) . . ?
C55 C57 C52 124.1(5) . . ?
O5 C5 H5A 110.4 . . ?
O5 C5 H5B 110.4 . . ?
O5 C5 C6 106.5(4) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
F8 C49 C48 118.4(7) . . ?
C50 C49 F8 121.8(6) . . ?
C50 C49 C48 119.8(5) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 C21 122.1(5) . . ?
C19 C20 H20 119.0 . . ?
F5 C41 C40 119.9(4) . . ?
F5 C41 C42 116.5(5) . . ?
C42 C41 C40 123.7(6) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(6) . . ?
C19 C18 H18 119.5 . . ?
F14 C55 C57 119.7(6) . . ?
F14 C55 C56 120.6(6) . . ?
C56 C55 C57 119.7(5) . . ?
C28 C29 C38 124.3(5) . . ?
C30 C29 C28 118.1(5) . . ?
C30 C29 C38 117.6(5) . . ?
C17 C26 H26 107.7 . . ?
C17 C26 C27 108.2(5) . . ?
C17 C26 C25 112.9(6) . . ?
C27 C26 H26 107.7 . . ?
C25 C26 H26 107.7 . . ?
C25 C26 C27 112.3(6) . . ?
C31 C30 C29 121.8(5) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
F13 C56 C55 120.0(6) . . ?
F13 C56 C54 121.2(7) . . ?
C54 C56 C55 118.8(5) . . ?
F9 C50 C51 120.8(7) . . ?
C49 C50 F9 119.2(6) . . ?
C49 C50 C51 120.0(6) . . ?
F12 C54 C53 120.2(6) . . ?
F12 C54 C56 119.3(6) . . ?
C56 C54 C53 120.5(6) . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
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 . . ?
F2 C44 C43 120.0(6) . . ?
F2 C44 C45 120.2(7) . . ?
C43 C44 C45 119.8(7) . . ?
F10 C51 C46 121.1(5) . . ?
F10 C51 C50 114.9(5) . . ?
C50 C51 C46 124.1(6) . . ?
F4 C42 C43 120.2(5) . . ?
F4 C42 C41 120.0(7) . . ?
C43 C42 C41 119.8(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C38 H38 108.8 . . ?
C29 C38 C37 111.2(6) . . ?
C37 C38 H38 108.8 . . ?
C39 C38 C29 109.5(7) . . ?
C39 C38 H38 108.8 . . ?
C39 C38 C37 109.8(7) . . ?
O1 C8 H8AA 109.3 . . ?
O1 C8 H8AB 109.3 . . ?
O1 C8 H8BC 110.5 . . ?
O1 C8 H8BD 110.5 . . ?
H8AA C8 H8AB 108.0 . . ?
H8BC C8 H8BD 108.7 . . ?
C9 C8 O1 111.6(8) . . ?
C9 C8 H8AA 109.3 . . ?
C9 C8 H8AB 109.3 . . ?
C10 C8 O1 106.1(10) . . ?
C10 C8 H8BC 110.5 . . ?
C10 C8 H8BD 110.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl03 C02A H02A 109.4 . . ?
Cl03 C02A H02B 109.4 . . ?
Cl00 C02A Cl03 111.3(5) . . ?
Cl00 C02A H02A 109.4 . . ?
Cl00 C02A H02B 109.4 . . ?
H02A C02A H02B 108.0 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C59 Cl4 C60 30(2) . . ?
Cl2 Cl4 C59 111(2) . . ?
Cl2 Cl4 C60 81(2) . . ?
Cl3 Cl5 C59 48.7(15) . . ?
Cl3 Cl5 C60 78(3) . . ?
C60 Cl5 C59 29(2) . . ?
Cl4 C59 Cl5 113(2) . . ?
Cl4 C59 H59A 108.9 . . ?
Cl4 C59 H59B 108.9 . . ?
Cl4 C59 Cl2 20.7(8) . . ?
Cl5 C59 H59A 108.9 . . ?
Cl5 C59 H59B 108.9 . . ?
Cl5 C59 Cl2 94.7(17) . . ?
H59A C59 H59B 107.8 . . ?
Cl3 C59 Cl4 127(2) . . ?
Cl3 C59 Cl5 33.5(10) . . ?
Cl3 C59 H59A 119.7 . . ?
Cl3 C59 H59B 75.5 . . ?
Cl3 C59 Cl2 116(2) . . ?
Cl2 C59 H59A 108.7 . . ?
Cl2 C59 H59B 126.4 . . ?
C60 C59 Cl4 90(4) . . ?
C60 C59 Cl5 47(4) . . ?
C60 C59 H59A 80.4 . . ?
C60 C59 H59B 155.1 . . ?
C60 C59 Cl3 80(4) . . ?
C60 C59 Cl2 69(4) . . ?
C58 Cl1 C58 88.8(4) . 3_657 ?
Cl1 C58 Cl1 91.2(4) . 3_657 ?
Cl1 C58 H58A 113.4 3_657 . ?
Cl1 C58 H58A 113.4 . . ?
Cl1 C58 H58B 113.4 . . ?
Cl1 C58 H58B 113.4 3_657 . ?
H58A C58 H58B 110.7 . . ?
Cl5 Cl3 C59 98(2) . . ?
Cl5 Cl3 C60 61(3) . . ?
C59 Cl3 C60 37(2) . . ?
Cl4 Cl2 C59 48.7(16) . . ?
Cl4 Cl2 C60 76(2) . . ?
C60 Cl2 C59 27.8(18) . . ?
Cl4 C60 Cl2 23.3(7) . . ?
Cl4 C60 H60A 94.3 . . ?
Cl4 C60 H60B 131.4 . . ?
Cl5 C60 Cl4 125(3) . . ?
Cl5 C60 Cl3 40.6(15) . . ?
Cl5 C60 Cl2 119(3) . . ?
Cl5 C60 H60A 131.1 . . ?
Cl5 C60 H60B 69.3 . . ?
C59 C60 Cl4 60(4) . . ?
C59 C60 Cl5 104(5) . . ?
C59 C60 Cl3 63(3) . . ?
C59 C60 Cl2 83(4) . . ?
C59 C60 H60A 69.8 . . ?
C59 C60 H60B 168.5 . . ?
Cl3 C60 Cl4 105(3) . . ?
Cl3 C60 Cl2 115(3) . . ?
Cl3 C60 H60A 108.5 . . ?
Cl3 C60 H60B 108.5 . . ?
Cl2 C60 H60A 108.5 . . ?
Cl2 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
Cl C02B H02C 109.5 . . ?
Cl C02B H02D 109.5 . . ?
H02C C02B H02D 108.0 . . ?
Cl6 C02B Cl 111(2) . . ?
Cl6 C02B H02C 109.5 . . ?
Cl6 C02B H02D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 P1 C3 O3 -92.8(4) . . . . ?
Sn1 P1 C3 C2 91.5(3) . . . . ?
Sn1 N1 C12 C13 -14.3(6) . . . . ?
Sn1 N1 C12 C11 166.1(4) . . . . ?
Sn1 N1 C16 C21 104.5(4) . . . . ?
Sn1 N1 C16 C17 -70.6(4) . . . . ?
Sn1 N2 C28 C33 -68.6(5) . . . . ?
Sn1 N2 C28 C29 111.0(4) . . . . ?
Sn1 N2 C14 C13 -9.7(5) . . . . ?
Sn1 N2 C14 C15 171.1(3) . . . . ?
P1 C3 C2 C4 163.3(5) . . . . ?
P1 C3 C2 C1 2.3(3) . . . . ?
P1 C1 C7 O2 -118.3(4) . . . . ?
P1 C1 C7 O1 61.0(4) . . . . ?
F6 C47 C48 F7 -1.1(7) . . . . ?
F6 C47 C48 C49 176.0(4) . . . . ?
F6 C47 C46 B01K 4.4(7) . . . . ?
F6 C47 C46 C51 -174.6(4) . . . . ?
O3 C3 C2 C4 -12.7(8) . . . . ?
O3 C3 C2 C1 -173.7(4) . . . . ?
F5 C41 C42 F4 -0.4(7) . . . . ?
F5 C41 C42 C43 -179.5(4) . . . . ?
F15 C57 C55 F14 -0.9(7) . . . . ?
F15 C57 C55 C56 -179.6(5) . . . . ?
F1 C45 C44 F2 -1.0(7) . . . . ?
F1 C45 C44 C43 178.2(5) . . . . ?
F7 C48 C49 F8 -1.3(8) . . . . ?
F7 C48 C49 C50 177.3(5) . . . . ?
F11 C53 C54 F12 -3.4(8) . . . . ?
F11 C53 C54 C56 176.7(5) . . . . ?
F14 C55 C56 F13 0.7(8) . . . . ?
F14 C55 C56 C54 -177.8(5) . . . . ?
F3 C43 C44 F2 -0.5(8) . . . . ?
F3 C43 C44 C45 -179.7(5) . . . . ?
F3 C43 C42 F4 0.9(8) . . . . ?
F3 C43 C42 C41 -180.0(4) . . . . ?
F13 C56 C54 F12 1.5(9) . . . . ?
F13 C56 C54 C53 -178.6(5) . . . . ?
N2 C28 C33 C32 179.1(5) . . . . ?
N2 C28 C33 C35 -5.8(7) . . . . ?
N2 C28 C29 C30 -178.9(4) . . . . ?
N2 C28 C29 C38 1.9(8) . . . . ?
F8 C49 C50 F9 0.2(9) . . . . ?
F8 C49 C50 C51 179.4(5) . . . . ?
F9 C50 C51 F10 0.0(9) . . . . ?
F9 C50 C51 C46 180.0(5) . . . . ?
C3 O3 B01K C40 27.9(6) . . . . ?
C3 O3 B01K C52 -97.2(5) . . . . ?
C3 O3 B01K C46 149.1(4) . . . . ?
C3 C2 C4 O5 20.9(7) . . . . ?
C3 C2 C4 O4 -159.3(5) . . . . ?
C3 C2 C1 P1 -2.2(3) . . . . ?
C3 C2 C1 C13 -124.6(4) . . . . ?
C3 C2 C1 C7 106.0(4) . . . . ?
C40 C45 C44 F2 179.6(5) . . . . ?
C40 C45 C44 C43 -1.2(8) . . . . ?
C40 C41 C42 F4 179.6(4) . . . . ?
C40 C41 C42 C43 0.4(7) . . . . ?
C13 C1 C7 O2 11.6(6) . . . . ?
C13 C1 C7 O1 -169.1(4) . . . . ?
C2 C1 C7 O2 145.8(4) . . . . ?
C2 C1 C7 O1 -34.9(5) . . . . ?
C52 C53 C54 F12 179.0(5) . . . . ?
C52 C53 C54 C56 -0.9(9) . . . . ?
C52 C57 C55 F14 178.0(5) . . . . ?
C52 C57 C55 C56 -0.7(8) . . . . ?
C47 C48 C49 F8 -178.4(5) . . . . ?
C47 C48 C49 C50 0.2(8) . . . . ?
C47 C46 B01K O3 42.3(6) . . . . ?
C47 C46 B01K C40 162.0(4) . . . . ?
C47 C46 B01K C52 -73.0(5) . . . . ?
C47 C46 C51 F10 176.9(5) . . . . ?
C47 C46 C51 C50 -3.1(8) . . . . ?
C28 N2 C14 C13 174.7(4) . . . . ?
C28 N2 C14 C15 -4.5(6) . . . . ?
C28 C33 C32 C31 0.2(9) . . . . ?
C28 C33 C35 C36 -96.4(6) . . . . ?
C28 C33 C35 C34 138.7(6) . . . . ?
C28 C29 C30 C31 -0.6(9) . . . . ?
C28 C29 C38 C37 112.6(7) . . . . ?
C28 C29 C38 C39 -125.9(7) . . . . ?
C33 C28 C29 C30 0.6(7) . . . . ?
C33 C28 C29 C38 -178.5(6) . . . . ?
C33 C32 C31 C30 -0.2(10) . . . . ?
C4 O5 C5 C6 171.9(6) . . . . ?
C4 C2 C1 P1 -165.2(4) . . . . ?
C4 C2 C1 C13 72.4(6) . . . . ?
C4 C2 C1 C7 -57.0(5) . . . . ?
C12 N1 C16 C21 -78.4(5) . . . . ?
C12 N1 C16 C17 106.5(5) . . . . ?
C12 C13 C1 P1 49.3(4) . . . . ?
C12 C13 C1 C2 154.7(4) . . . . ?
C12 C13 C1 C7 -73.9(4) . . . . ?
C12 C13 C14 N2 -50.3(5) . . . . ?
C12 C13 C14 C15 128.9(4) . . . . ?
C1 P1 C3 O3 173.7(5) . . . . ?
C1 P1 C3 C2 -1.9(3) . . . . ?
C1 C13 C12 N1 -62.1(5) . . . . ?
C1 C13 C12 C11 117.6(4) . . . . ?
C1 C13 C14 N2 78.4(5) . . . . ?
C1 C13 C14 C15 -102.3(4) . . . . ?
C1 C2 C4 O5 178.3(4) . . . . ?
C1 C2 C4 O4 -1.9(7) . . . . ?
C14 N2 C28 C33 107.2(5) . . . . ?
C14 N2 C28 C29 -73.3(6) . . . . ?
C14 C13 C12 N1 65.7(5) . . . . ?
C14 C13 C12 C11 -114.7(4) . . . . ?
C14 C13 C1 P1 -80.2(4) . . . . ?
C14 C13 C1 C2 25.2(5) . . . . ?
C14 C13 C1 C7 156.6(4) . . . . ?
C21 C20 C19 C18 -0.2(8) . . . . ?
C48 C47 C46 B01K -176.6(4) . . . . ?
C48 C47 C46 C51 4.3(7) . . . . ?
C48 C49 C50 F9 -178.4(5) . . . . ?
C48 C49 C50 C51 0.8(9) . . . . ?
C46 C47 C48 F7 179.9(4) . . . . ?
C46 C47 C48 C49 -3.0(8) . . . . ?
C23 C21 C16 N1 5.8(6) . . . . ?
C23 C21 C16 C17 -179.2(4) . . . . ?
C23 C21 C20 C19 179.1(5) . . . . ?
C32 C33 C35 C36 78.7(6) . . . . ?
C32 C33 C35 C34 -46.2(7) . . . . ?
C32 C31 C30 C29 0.4(10) . . . . ?
C53 C52 B01K O3 13.6(7) . . . . ?
C53 C52 B01K C40 -109.7(5) . . . . ?
C53 C52 B01K C46 125.6(5) . . . . ?
C53 C52 C57 F15 178.5(4) . . . . ?
C53 C52 C57 C55 -0.3(7) . . . . ?
C7 O1 C8 C9 -177.9(17) . . . . ?
C7 O1 C8 C10 109.5(17) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C35 C33 C32 C31 -175.1(6) . . . . ?
C16 N1 C12 C13 168.8(4) . . . . ?
C16 N1 C12 C11 -10.8(7) . . . . ?
C16 C21 C23 C22 -118.9(5) . . . . ?
C16 C21 C23 C24 116.1(5) . . . . ?
C16 C21 C20 C19 0.4(7) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C16 C17 C26 C27 -98.4(6) . . . . ?
C16 C17 C26 C25 136.6(6) . . . . ?
C45 C40 B01K O3 -115.2(5) . . . . ?
C45 C40 B01K C52 7.3(6) . . . . ?
C45 C40 B01K C46 128.7(5) . . . . ?
C45 C40 C41 F5 178.9(4) . . . . ?
C45 C40 C41 C42 -1.1(6) . . . . ?
B01K O3 C3 P1 -29.1(7) . . . . ?
B01K O3 C3 C2 145.3(5) . . . . ?
B01K C40 C45 F1 0.4(7) . . . . ?
B01K C40 C45 C44 179.8(4) . . . . ?
B01K C40 C41 F5 0.4(6) . . . . ?
B01K C40 C41 C42 -179.5(4) . . . . ?
B01K C52 C53 F11 5.4(8) . . . . ?
B01K C52 C53 C54 -177.0(5) . . . . ?
B01K C52 C57 F15 -3.1(7) . . . . ?
B01K C52 C57 C55 178.0(5) . . . . ?
B01K C46 C51 F10 -2.1(8) . . . . ?
B01K C46 C51 C50 177.8(5) . . . . ?
C57 C52 C53 F11 -176.4(5) . . . . ?
C57 C52 C53 C54 1.1(8) . . . . ?
C57 C52 B01K O3 -164.5(4) . . . . ?
C57 C52 B01K C40 72.2(5) . . . . ?
C57 C52 B01K C46 -52.4(5) . . . . ?
C57 C55 C56 F13 179.4(5) . . . . ?
C57 C55 C56 C54 1.0(8) . . . . ?
C5 O5 C4 O4 7.2(7) . . . . ?
C5 O5 C4 C2 -173.0(5) . . . . ?
C49 C50 C51 F10 -179.3(6) . . . . ?
C49 C50 C51 C46 0.8(10) . . . . ?
C20 C21 C23 C22 62.5(6) . . . . ?
C20 C21 C23 C24 -62.6(6) . . . . ?
C20 C21 C16 N1 -175.5(4) . . . . ?
C20 C21 C16 C17 -0.5(6) . . . . ?
C41 C40 C45 F1 -178.0(4) . . . . ?
C41 C40 C45 C44 1.5(7) . . . . ?
C41 C40 B01K O3 63.1(5) . . . . ?
C41 C40 B01K C52 -174.4(4) . . . . ?
C41 C40 B01K C46 -53.1(5) . . . . ?
C18 C17 C16 N1 175.4(4) . . . . ?
C18 C17 C16 C21 0.5(7) . . . . ?
C18 C17 C26 C27 75.5(6) . . . . ?
C18 C17 C26 C25 -49.5(7) . . . . ?
C55 C56 C54 F12 179.9(5) . . . . ?
C55 C56 C54 C53 -0.2(9) . . . . ?
C29 C28 C33 C32 -0.5(7) . . . . ?
C29 C28 C33 C35 174.7(5) . . . . ?
C26 C17 C16 N1 -10.7(7) . . . . ?
C26 C17 C16 C21 174.4(4) . . . . ?
C26 C17 C18 C19 -174.5(5) . . . . ?
C30 C29 C38 C37 -66.5(8) . . . . ?
C30 C29 C38 C39 55.0(8) . . . . ?
C44 C43 C42 F4 -179.3(5) . . . . ?
C44 C43 C42 C41 -0.1(8) . . . . ?
C51 C46 B01K O3 -138.8(5) . . . . ?
C51 C46 B01K C40 -19.1(7) . . . . ?
C51 C46 B01K C52 106.0(5) . . . . ?
C42 C43 C44 F2 179.7(5) . . . . ?
C42 C43 C44 C45 0.5(8) . . . . ?
C38 C29 C30 C31 178.6(6) . . . . ?
C8 O1 C7 O2 8.5(8) . . . . ?
C8 O1 C7 C1 -170.8(5) . . . . ?
Cl4 C59 Cl3 Cl5 -75(3) . . . . ?
Cl4 C59 Cl3 C60 -82(5) . . . . ?
Cl4 C59 C60 Cl5 123(3) . . . . ?
Cl4 C59 C60 Cl3 128.0(18) . . . . ?
Cl4 C59 C60 Cl2 5.0(19) . . . . ?
Cl4 Cl2 C60 Cl5 -113(4) . . . . ?
Cl4 Cl2 C60 C59 -11(4) . . . . ?
Cl4 Cl2 C60 Cl3 -67(4) . . . . ?
Cl5 C59 Cl3 C60 -7(4) . . . . ?
Cl5 C59 C60 Cl4 -123(3) . . . . ?
Cl5 C59 C60 Cl3 5(3) . . . . ?
Cl5 C59 C60 Cl2 -118(4) . . . . ?
Cl5 Cl3 C60 Cl4 -128(3) . . . . ?
Cl5 Cl3 C60 C59 -173(4) . . . . ?
Cl5 Cl3 C60 Cl2 -106(4) . . . . ?
C59 Cl4 Cl2 C60 7(3) . . . . ?
C59 Cl4 C60 Cl5 -86(5) . . . . ?
C59 Cl4 C60 Cl3 -47(3) . . . . ?
C59 Cl4 C60 Cl2 -167(5) . . . . ?
C59 Cl5 Cl3 C60 4(3) . . . . ?
C59 Cl5 C60 Cl4 63(4) . . . . ?
C59 Cl5 C60 Cl3 -7(4) . . . . ?
C59 Cl5 C60 Cl2 89(5) . . . . ?
C59 Cl3 C60 Cl4 45(3) . . . . ?
C59 Cl3 C60 Cl5 173(4) . . . . ?
C59 Cl3 C60 Cl2 67(4) . . . . ?
C59 Cl2 C60 Cl4 11(4) . . . . ?
C59 Cl2 C60 Cl5 -102(5) . . . . ?
C59 Cl2 C60 Cl3 -56(3) . . . . ?
C58 Cl1 C58 Cl1 0.000(0) 3_657 . . 3_657 ?
Cl3 Cl5 C59 Cl4 123(3) . . . . ?
Cl3 Cl5 C59 Cl2 133(2) . . . . ?
Cl3 Cl5 C59 C60 -171(5) . . . . ?
Cl3 Cl5 C60 Cl4 69(4) . . . . ?
Cl3 Cl5 C60 C59 7(4) . . . . ?
Cl3 Cl5 C60 Cl2 96(4) . . . . ?
Cl3 C59 C60 Cl4 -128.0(18) . . . . ?
Cl3 C59 C60 Cl5 -5(3) . . . . ?
Cl3 C59 C60 Cl2 -123.0(18) . . . . ?
Cl2 Cl4 C59 Cl5 28(3) . . . . ?
Cl2 Cl4 C59 Cl3 64(4) . . . . ?
Cl2 Cl4 C59 C60 -13(5) . . . . ?
Cl2 Cl4 C60 Cl5 82(5) . . . . ?
Cl2 Cl4 C60 C59 167(5) . . . . ?
Cl2 Cl4 C60 Cl3 121(4) . . . . ?
Cl2 C59 Cl3 Cl5 -55(2) . . . . ?
Cl2 C59 Cl3 C60 -61(4) . . . . ?
Cl2 C59 C60 Cl4 -5.0(19) . . . . ?
Cl2 C59 C60 Cl5 118(4) . . . . ?
Cl2 C59 C60 Cl3 123.0(18) . . . . ?
C60 Cl4 C59 Cl5 42(4) . . . . ?
C60 Cl4 C59 Cl3 77(5) . . . . ?
C60 Cl4 C59 Cl2 13(5) . . . . ?
C60 Cl4 Cl2 C59 -7(3) . . . . ?
C60 Cl5 C59 Cl4 -66(5) . . . . ?
C60 Cl5 C59 Cl3 171(5) . . . . ?
C60 Cl5 C59 Cl2 -56(4) . . . . ?
C60 Cl5 Cl3 C59 -4(3) . . . . ?
C60 C59 Cl3 Cl5 7(4) . . . . ?

_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_12345_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2263623'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H49 B F15 N2 O5 P Sn, C7 H8, 1.2(C6 H6)'
_chemical_formula_sum            'C68.20 H64.20 B F15 N2 O5 P Sn'
_chemical_formula_weight         1437.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.6414(9)
_cell_length_b                   15.4756(10)
_cell_length_c                   17.6749(14)
_cell_angle_alpha                100.891(4)
_cell_angle_beta                 108.982(4)
_cell_angle_gamma                111.357(3)
_cell_volume                     3305.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9409
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.44
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.117
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1340 before and 0.0908 after correction.
The Ratio of minimum to maximum transmission is 0.7347.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1465
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            113680
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.821
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10345
_reflns_number_total             11672
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         11672
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.094
_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)+(0.0980P)²+1.9882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10-C7 = C8-C9 = C9-C11
 1.37 with sigma of 0.02
 C10-C11
 1.38 with sigma of 0.02
 C7-C12 = C12-C8
 1.36 with sigma of 0.02
 C3-C4 = C6-C1 = C1-C2
 1.37 with sigma of 0.02
 C3-C2
 1.38 with sigma of 0.02
 C4-C5 = C5-C6
 1.36 with sigma of 0.02
 C10-C9
 2.38 with sigma of 0.04
 C10-C12 = C12-C9 = C8-C11
 2.37 with sigma of 0.04
 C7-C8
 2.36 with sigma of 0.04
 C3-C5 = C5-C1 = C6-C2
 2.37 with sigma of 0.04
 C3-C1
 2.38 with sigma of 0.04
 C4-C6
 2.36 with sigma of 0.04
 C10-C7 \\sim C7-C12 \\sim C12-C8 \\sim C8-C9 \\sim C9-C11 \\sim C11-C10
 with sigma of 0.02
 C10-C9 \\sim C10-C12 \\sim C9-C12 \\sim C8-C7 \\sim C8-C11 \\sim C11-C7
 with sigma of 0.04
 C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C1 \\sim C1-C2 \\sim C2-C3
 with sigma of 0.02
 C3-C1 \\sim C3-C5 \\sim C1-C5 \\sim C6-C4 \\sim C6-C2 \\sim C2-C4
 with sigma of 0.04
3. Restrained planarity
 C10, C7, C12, C8, C9, C11
 with sigma of 0.1
 C3, C4, C5, C6, C1, C2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C10, C7, C12, C8, C9, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C4, C5, C6, C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C10(0.7) H10(0.7) C7(0.7) H7(0.7) C12(0.7) H12(0.7) C8(0.7)
 H8(0.7) C9(0.7) H9(0.7) C11(0.7) H11(0.7) C3(0.5) H3(0.5) C4(0.5) H4(0.5)
 C5(0.5) H5(0.5) C6(0.5) H6(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5)
7.a Ternary CH refined with riding coordinates:
 C016(H016), C017(H017), C018(H018), C01G(H01G), C01J(H01J), C029(H029)
7.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00V(H00V), C00Y(H00Y), C019(H019), C01M(H01M), C01P(H01P),
 C01T(H01T), C01X(H01X), C01Y(H01Y), C026(H026), C027(H027), C028(H028),
 C10(H10), C7(H7), C12(H12), C8(H8), C9(H9), C11(H11), C3(H3), C4(H4), C5(H5),
 C6(H6), C1(H1), C2(H2)
7.c Idealised Me refined as rotating group:
 C01A(H01A,H01B,H01C), C01D(H01D,H01E,H01F), C01K(H01H,H01I,H01K), C01O(H01L,
 H01N,H01O), C01W(H01Q,H01R,H01S), C020(H02A,H02B,H02C), C022(H02D,H02E,H02F),
 C025(H02G,H02H,H02I), C02A(H02V,H02W,H02X), C02B(H02J,H02K,H02L), C02C(H02M,
 H02N,H02O), C02D(H02P,H02Q,H02R), C02E(H02S,H02T,H02U)
;
_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
Sn01 Sn -0.23467(2) 0.13544(2) 0.19822(2) 0.03582(10) Uani 1 1 d . . . . .
P002 P 0.16209(9) 0.35078(8) 0.22662(8) 0.0490(3) Uani 1 1 d . . . . .
F003 F 0.2540(2) 0.36670(18) 0.03532(16) 0.0505(6) Uani 1 1 d . . . . .
F004 F 0.4784(2) 0.2674(2) 0.19716(19) 0.0590(7) Uani 1 1 d . . . . .
F005 F 0.3901(2) 0.3032(2) 0.33648(18) 0.0606(7) Uani 1 1 d . . . . .
O006 O 0.3092(2) 0.30651(19) 0.17749(18) 0.0395(6) Uani 1 1 d . . . . .
F007 F 0.3962(2) 0.5978(2) 0.31311(18) 0.0599(7) Uani 1 1 d . . . . .
F008 F 0.5804(2) 0.6051(2) 0.30330(19) 0.0599(7) Uani 1 1 d . . . . .
F009 F 0.4949(2) 0.54870(19) 0.1225(2) 0.0609(7) Uani 1 1 d . . . . .
F00A F 0.6320(2) 0.5390(2) 0.0582(2) 0.0684(8) Uani 1 1 d . . . . .
O00B O -0.1274(2) 0.1844(2) 0.1263(2) 0.0479(7) Uani 1 1 d . . . . .
F00C F 0.6204(3) 0.2620(3) 0.1351(2) 0.0743(8) Uani 1 1 d . . . . .
F00D F 0.5341(3) 0.3734(3) 0.4966(2) 0.0839(10) Uani 1 1 d . . . . .
O00E O -0.0376(3) 0.1941(3) 0.0460(2) 0.0557(8) Uani 1 1 d . . . . .
N00F N -0.1173(2) 0.2611(2) 0.3127(2) 0.0360(6) Uani 1 1 d . . . . .
F00G F 0.1380(3) 0.4556(3) -0.0267(2) 0.0757(9) Uani 1 1 d . . . . .
F00H F 0.6920(3) 0.3918(3) 0.0586(2) 0.0760(9) Uani 1 1 d . . . . .
N00I N -0.1554(3) 0.0546(2) 0.2525(2) 0.0383(7) Uani 1 1 d . . . . .
F00J F 0.2875(3) 0.6899(2) 0.2484(3) 0.0846(10) Uani 1 1 d . . . . .
F00K F 0.7212(2) 0.6757(3) 0.4673(2) 0.0931(12) Uani 1 1 d . . . . .
O00L O 0.2352(3) 0.0931(3) 0.1862(2) 0.0601(8) Uani 1 1 d . . . . .
F00M F 0.1550(4) 0.6207(3) 0.0785(3) 0.0966(12) Uani 1 1 d . . . . .
F00N F 0.7019(3) 0.5612(4) 0.5656(2) 0.1042(15) Uani 1 1 d . . . . .
O00O O 0.1656(3) 0.1184(3) 0.2785(3) 0.0711(10) Uani 1 1 d . . . . .
C00P C 0.3350(3) 0.4787(3) 0.1773(3) 0.0409(8) Uani 1 1 d . . . . .
C00Q C -0.1421(3) 0.4913(3) 0.3043(3) 0.0474(10) Uani 1 1 d . . . . .
H00Q H -0.112645 0.547080 0.288762 0.057 Uiso 1 1 calc R U . . .
C00R C -0.0287(3) 0.2684(3) 0.3736(2) 0.0381(8) Uani 1 1 d . . . . .
C00S C 0.2657(3) 0.4474(3) 0.0912(3) 0.0437(9) Uani 1 1 d . . . . .
C00T C -0.0604(3) 0.0909(3) 0.3205(3) 0.0400(8) Uani 1 1 d . . . . .
C00U C -0.2187(3) -0.1010(3) 0.1377(3) 0.0442(9) Uani 1 1 d . . . . .
C00V C -0.2218(4) 0.4811(3) 0.3326(3) 0.0505(10) Uani 1 1 d . . . . .
H00V H -0.246462 0.529961 0.336507 0.061 Uiso 1 1 calc R U . . .
C00W C -0.1046(3) 0.4206(3) 0.2983(3) 0.0429(9) Uani 1 1 d . . . . .
C00X C -0.1493(3) 0.3395(3) 0.3222(2) 0.0375(8) Uani 1 1 d . . . . .
C00Y C 0.0000(3) 0.1910(3) 0.3729(3) 0.0406(8) Uani 1 1 d . . . . .
H00Y H 0.070817 0.209151 0.413988 0.049 Uiso 1 1 calc R U . . .
C00Z C 0.4760(3) 0.4069(3) 0.1611(3) 0.0401(8) Uani 1 1 d . . . . .
C010 C -0.2309(3) 0.3275(3) 0.3501(3) 0.0414(8) Uani 1 1 d . . . . .
C011 C 0.2202(3) 0.2870(3) 0.1873(2) 0.0391(8) Uani 1 1 d . . . . .
C012 C -0.2238(3) -0.0520(3) 0.2096(3) 0.0435(9) Uani 1 1 d . . . . .
C013 C 0.4697(4) 0.3967(4) 0.3647(3) 0.0493(10) Uani 1 1 d . . . . .
C014 C 0.5114(3) 0.3345(3) 0.1611(3) 0.0447(9) Uani 1 1 d . . . . .
C015 C 0.4748(3) 0.4521(3) 0.3105(3) 0.0447(9) Uani 1 1 d . . . . .
C016 C 0.0575(3) 0.2134(3) 0.1882(3) 0.0455(9) Uani 1 1 d . . . . .
H016 H 0.045815 0.192278 0.235780 0.055 Uiso 1 1 calc R U . . .
C017 C -0.1331(4) -0.0532(3) 0.1078(3) 0.0486(10) Uani 1 1 d . . . . .
H017 H -0.085170 0.016616 0.148240 0.058 Uiso 1 1 calc R U . . .
C018 C 0.1350(3) 0.1819(3) 0.1626(3) 0.0431(9) Uani 1 1 d . . . . .
H018 H 0.102353 0.144771 0.099975 0.052 Uiso 1 1 calc R U . . .
C019 C -0.2657(3) 0.4004(3) 0.3550(3) 0.0497(10) Uani 1 1 d . . . . .
H019 H -0.320505 0.394218 0.374216 0.060 Uiso 1 1 calc R U . . .
C01A C -0.0159(4) 0.0217(4) 0.3452(3) 0.0536(11) Uani 1 1 d . . . . .
H01A H -0.071574 -0.033693 0.349415 0.080 Uiso 1 1 calc R U . . .
H01B H 0.048040 0.057370 0.400441 0.080 Uiso 1 1 calc R U . . .
H01C H 0.004812 -0.003639 0.301706 0.080 Uiso 1 1 calc R U . . .
C01B C 0.5847(4) 0.3304(4) 0.1284(3) 0.0535(11) Uani 1 1 d . . . . .
C01C C 0.5920(3) 0.4701(3) 0.0916(3) 0.0496(10) Uani 1 1 d . . . . .
C01D C -0.0609(4) -0.1054(4) 0.1102(4) 0.0623(13) Uani 1 1 d . . . . .
H01D H -0.028442 -0.106470 0.167780 0.093 Uiso 1 1 calc R U . . .
H01E H -0.003223 -0.069496 0.094827 0.093 Uiso 1 1 calc R U . . .
H01F H -0.105272 -0.173434 0.069385 0.093 Uiso 1 1 calc R U . . .
C01E C 0.3384(4) 0.5612(3) 0.2276(3) 0.0484(10) Uani 1 1 d . . . . .
C01F C 0.5203(3) 0.4735(3) 0.1253(3) 0.0462(9) Uani 1 1 d . . . . .
C01G C -0.2804(3) 0.2401(3) 0.3772(3) 0.0479(9) Uani 1 1 d . . . . .
H01G H -0.260149 0.188348 0.356350 0.058 Uiso 1 1 calc R U . . .
C01H C -0.0439(3) 0.1943(3) 0.1187(3) 0.0453(9) Uani 1 1 d . . . . .
C01I C 0.1777(3) 0.1270(3) 0.2154(3) 0.0472(9) Uani 1 1 d . . . . .
C01J C -0.0196(3) 0.4334(3) 0.2641(3) 0.0461(9) Uani 1 1 d . . . . .
H01J H -0.000120 0.378076 0.266352 0.055 Uiso 1 1 calc R U . . .
C01K C 0.0446(4) 0.3629(3) 0.4482(3) 0.0508(10) Uani 1 1 d . . . . .
H01H H 0.093628 0.410388 0.432218 0.076 Uiso 1 1 calc R U . . .
H01I H 0.087409 0.349824 0.495990 0.076 Uiso 1 1 calc R U . . .
H01K H 0.000862 0.390551 0.465283 0.076 Uiso 1 1 calc R U . . .
C01L C 0.6237(4) 0.3969(4) 0.0922(3) 0.0549(11) Uani 1 1 d . . . . .
C01M C -0.3736(4) -0.2478(4) 0.1156(4) 0.0652(14) Uani 1 1 d . . . . .
H01M H -0.427040 -0.314320 0.082402 0.078 Uiso 1 1 calc R U . . .
C01N C 0.2044(4) 0.4915(4) 0.0565(3) 0.0564(11) Uani 1 1 d . . . . .
C01O C -0.0630(4) 0.4281(4) 0.1718(4) 0.0615(12) Uani 1 1 d . . . . .
H01L H -0.125608 0.363178 0.136174 0.092 Uiso 1 1 calc R U . . .
H01N H -0.006006 0.437558 0.152008 0.092 Uiso 1 1 calc R U . . .
H01O H -0.085473 0.480094 0.167609 0.092 Uiso 1 1 calc R U . . .
C01P C -0.2960(4) -0.2007(3) 0.0907(3) 0.0563(11) Uani 1 1 d . . . . .
H01P H -0.294017 -0.235465 0.041346 0.068 Uiso 1 1 calc R U . . .
C01Q C 0.5445(4) 0.4325(5) 0.4490(3) 0.0645(14) Uani 1 1 d . . . . .
B01R B 0.3969(3) 0.4129(3) 0.2075(3) 0.0388(9) Uani 1 1 d . . . . .
C01S C 0.5636(4) 0.5455(4) 0.3501(3) 0.0538(11) Uani 1 1 d . . . . .
C01T C 0.8915(5) 0.7155(4) 0.2322(4) 0.0676(14) Uani 1 1 d . . . . .
H01T H 0.852517 0.685933 0.171802 0.081 Uiso 1 1 calc R U . . .
C01U C 0.6292(4) 0.5257(5) 0.4840(3) 0.0691(16) Uani 1 1 d . . . . .
C01V C 0.2802(5) 0.6100(4) 0.1957(4) 0.0603(12) Uani 1 1 d . . . . .
C01W C 0.0846(4) 0.5318(3) 0.3196(4) 0.0658(14) Uani 1 1 d . . . . .
H01Q H 0.067757 0.587335 0.317872 0.099 Uiso 1 1 calc R U . . .
H01R H 0.139085 0.536838 0.297636 0.099 Uiso 1 1 calc R U . . .
H01S H 0.113333 0.533770 0.378693 0.099 Uiso 1 1 calc R U . . .
C01X C 0.8362(5) 0.7192(5) 0.2801(5) 0.0745(16) Uani 1 1 d . . . . .
H01X H 0.759211 0.691806 0.253121 0.089 Uiso 1 1 calc R U . . .
C01Y C -0.3748(5) -0.1994(4) 0.1885(5) 0.0786(18) Uani 1 1 d . . . . .
H01Y H -0.427443 -0.234190 0.206365 0.094 Uiso 1 1 calc R U . . .
C01Z C 1.0039(5) 0.7539(4) 0.2692(4) 0.0652(13) Uani 1 1 d . . . . .
C020 C -0.1302(5) 0.1883(5) -0.0217(4) 0.0703(14) Uani 1 1 d . . . . .
H02A H -0.184433 0.118774 -0.052940 0.105 Uiso 1 1 calc R U . . .
H02B H -0.106629 0.217224 -0.060942 0.105 Uiso 1 1 calc R U . . .
H02C H -0.162171 0.224820 0.002821 0.105 Uiso 1 1 calc R U . . .
C021 C 0.2128(5) 0.5753(4) 0.1099(4) 0.0635(13) Uani 1 1 d . . . . .
C022 C -0.1833(5) -0.0496(4) 0.0188(3) 0.0664(14) Uani 1 1 d . . . . .
H02D H -0.225696 -0.117021 -0.023137 0.100 Uiso 1 1 calc R U . . .
H02E H -0.125350 -0.011011 0.004718 0.100 Uiso 1 1 calc R U . . .
H02F H -0.230877 -0.018301 0.017513 0.100 Uiso 1 1 calc R U . . .
C023 C -0.3006(5) -0.1001(4) 0.2373(4) 0.0657(14) Uani 1 1 d . . . . .
C024 C 0.6390(4) 0.5829(4) 0.4347(3) 0.0649(14) Uani 1 1 d . . . . .
C025 C -0.4035(4) 0.1938(5) 0.3398(4) 0.0721(15) Uani 1 1 d . . . . .
H02G H -0.433527 0.174057 0.277479 0.108 Uiso 1 1 calc R U . . .
H02H H -0.425351 0.242108 0.362193 0.108 Uiso 1 1 calc R U . . .
H02I H -0.431218 0.135492 0.355628 0.108 Uiso 1 1 calc R U . . .
C026 C 1.0580(5) 0.7972(5) 0.3571(4) 0.0793(17) Uani 1 1 d . . . . .
H026 H 1.134905 0.824479 0.384460 0.095 Uiso 1 1 calc R U . . .
C027 C 0.8906(7) 0.7622(5) 0.3669(5) 0.087(2) Uani 1 1 d . . . . .
H027 H 0.851852 0.765097 0.400415 0.104 Uiso 1 1 calc R U . . .
C028 C 1.0013(7) 0.8010(5) 0.4053(5) 0.0854(18) Uani 1 1 d . . . . .
H028 H 1.039418 0.830798 0.465734 0.103 Uiso 1 1 calc R U . . .
C029 C -0.3033(7) -0.0480(4) 0.3205(6) 0.100(3) Uani 1 1 d . . . . .
H029 H -0.250844 0.023875 0.341923 0.120 Uiso 1 1 calc R U . . .
C02A C 1.0642(6) 0.7486(6) 0.2161(5) 0.0879(19) Uani 1 1 d . . . . .
H02V H 1.016058 0.692347 0.162437 0.132 Uiso 1 1 calc R U . . .
H02W H 1.127176 0.739850 0.247275 0.132 Uiso 1 1 calc R U . . .
H02X H 1.088849 0.809971 0.203801 0.132 Uiso 1 1 calc R U . . .
C02B C -0.2358(6) 0.2707(6) 0.4732(4) 0.101(3) Uani 1 1 d . . . . .
H02J H -0.280907 0.219161 0.488522 0.151 Uiso 1 1 calc R U . . .
H02K H -0.236283 0.333076 0.496549 0.151 Uiso 1 1 calc R U . . .
H02L H -0.161082 0.279558 0.496745 0.151 Uiso 1 1 calc R U . . .
C02C C -0.2676(8) -0.0912(7) 0.3911(6) 0.116(3) Uani 1 1 d . . . . .
H02M H -0.323044 -0.159331 0.374466 0.174 Uiso 1 1 calc R U . . .
H02N H -0.259079 -0.050713 0.445102 0.174 Uiso 1 1 calc R U . . .
H02O H -0.198274 -0.090919 0.398046 0.174 Uiso 1 1 calc R U . . .
C02D C 0.2916(6) 0.0509(5) 0.2384(5) 0.0851(18) Uani 1 1 d . . . . .
H02P H 0.327964 0.024689 0.209717 0.128 Uiso 1 1 calc R U . . .
H02Q H 0.239310 -0.002767 0.247022 0.128 Uiso 1 1 calc R U . . .
H02R H 0.345737 0.102197 0.293763 0.128 Uiso 1 1 calc R U . . .
C02E C -0.4144(9) -0.0569(8) 0.3033(8) 0.132(4) Uani 1 1 d . . . . .
H02S H -0.433159 -0.023675 0.263083 0.199 Uiso 1 1 calc R U . . .
H02T H -0.414614 -0.025809 0.356941 0.199 Uiso 1 1 calc R U . . .
H02U H -0.467768 -0.127011 0.278820 0.199 Uiso 1 1 calc R U . . .
C10 C 1.516(2) 0.8782(15) 0.4873(16) 0.191(7) Uani 0.7 1 d D U P A -1
H10 H 1.520938 0.817955 0.479012 0.229 Uiso 0.7 1 calc R U P A -1
C7 C 1.4227(17) 0.8860(13) 0.4379(11) 0.182(6) Uani 0.7 1 d D U P A -1
H7 H 1.362705 0.826891 0.395005 0.218 Uiso 0.7 1 calc R U P A -1
C12 C 1.4117(14) 0.9736(14) 0.4470(10) 0.160(5) Uani 0.7 1 d D U P A -1
H12 H 1.345682 0.971429 0.411509 0.192 Uiso 0.7 1 calc R U P A -1
C8 C 1.4985(16) 1.0652(12) 0.5088(13) 0.163(6) Uani 0.7 1 d D U P A -1
H8 H 1.494186 1.125780 0.515621 0.196 Uiso 0.7 1 calc R U P A -1
C9 C 1.593(2) 1.0593(18) 0.560(2) 0.268(11) Uani 0.7 1 d D U P A -1
H9 H 1.653005 1.118348 0.602660 0.321 Uiso 0.7 1 calc R U P A -1
C11 C 1.600(2) 0.970(2) 0.5503(17) 0.239(10) Uani 0.7 1 d D U P A -1
H11 H 1.664554 0.970899 0.587561 0.287 Uiso 0.7 1 calc R U P A -1
C3 C -0.5215(14) -0.0507(14) 0.0265(11) 0.122(5) Uani 0.5 1 d D U P B -1
H3 H -0.544095 -0.093652 0.055836 0.146 Uiso 0.5 1 calc R U P B -1
C4 C -0.4622(12) -0.0633(13) -0.0192(10) 0.108(4) Uani 0.5 1 d D U P B -1
H4 H -0.441678 -0.114831 -0.018686 0.129 Uiso 0.5 1 calc R U P B -1
C5 C -0.4318(15) -0.0030(15) -0.0657(12) 0.134(6) Uani 0.5 1 d D U P B -1
H5 H -0.394172 -0.016712 -0.097355 0.161 Uiso 0.5 1 calc R U P B -1
C6 C -0.456(2) 0.0781(16) -0.0667(15) 0.156(7) Uani 0.5 1 d D U P B -1
H6 H -0.432517 0.121942 -0.095239 0.188 Uiso 0.5 1 calc R U P B -1
C1 C -0.517(2) 0.0876(17) -0.0220(17) 0.163(8) Uani 0.5 1 d D U P B -1
H1 H -0.540600 0.136961 -0.024337 0.196 Uiso 0.5 1 calc R U P B -1
C2 C -0.545(3) 0.029(2) 0.0261(19) 0.173(8) Uani 0.5 1 d D U P B -1
H2 H -0.581369 0.043561 0.058990 0.208 Uiso 0.5 1 calc R U P 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
Sn01 O00B 2.335(3) . ?
Sn01 N00F 2.156(3) . ?
Sn01 N00I 2.150(3) . ?
P002 C011 1.707(4) . ?
P002 C016 1.932(4) . ?
F003 C00S 1.353(5) . ?
F004 C014 1.341(5) . ?
F005 C013 1.349(6) . ?
O006 C011 1.304(5) . ?
O006 B01R 1.526(5) . ?
F007 C01E 1.348(5) . ?
F008 C01S 1.360(6) . ?
F009 C01F 1.349(5) . ?
F00A C01C 1.355(5) . ?
O00B C01H 1.231(5) . ?
F00C C01B 1.348(5) . ?
F00D C01Q 1.356(7) . ?
O00E C01H 1.318(5) . ?
O00E C020 1.446(6) . ?
N00F C00R 1.338(5) . ?
N00F C00X 1.451(5) . ?
F00G C01N 1.336(6) . ?
F00H C01L 1.336(5) . ?
N00I C00T 1.336(5) . ?
N00I C012 1.459(5) . ?
F00J C01V 1.346(6) . ?
F00K C024 1.350(7) . ?
O00L C01I 1.324(6) . ?
O00L C02D 1.442(7) . ?
F00M C021 1.339(6) . ?
F00N C01U 1.339(6) . ?
O00O C01I 1.209(6) . ?
C00P C00S 1.393(6) . ?
C00P C01E 1.385(6) . ?
C00P B01R 1.645(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.382(7) . ?
C00Q C00W 1.393(6) . ?
C00R C00Y 1.407(6) . ?
C00R C01K 1.496(5) . ?
C00S C01N 1.376(6) . ?
C00T C00Y 1.401(6) . ?
C00T C01A 1.503(5) . ?
C00U C012 1.391(6) . ?
C00U C017 1.516(6) . ?
C00U C01P 1.408(6) . ?
C00V H00V 0.9500 . ?
C00V C019 1.379(7) . ?
C00W C00X 1.402(6) . ?
C00W C01J 1.519(6) . ?
C00X C010 1.403(6) . ?
C00Y H00Y 0.9500 . ?
C00Z C014 1.395(6) . ?
C00Z C01F 1.383(6) . ?
C00Z B01R 1.640(6) . ?
C010 C019 1.395(6) . ?
C010 C01G 1.529(6) . ?
C011 C018 1.514(5) . ?
C012 C023 1.395(6) . ?
C013 C015 1.402(6) . ?
C013 C01Q 1.383(7) . ?
C014 C01B 1.389(6) . ?
C015 B01R 1.646(6) . ?
C015 C01S 1.389(6) . ?
C016 H016 1.0000 . ?
C016 C018 1.544(6) . ?
C016 C01H 1.469(6) . ?
C017 H017 1.0000 . ?
C017 C01D 1.542(7) . ?
C017 C022 1.527(7) . ?
C018 H018 1.0000 . ?
C018 C01I 1.513(6) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C01B C01L 1.361(7) . ?
C01C C01F 1.377(6) . ?
C01C C01L 1.373(7) . ?
C01D H01D 0.9800 . ?
C01D H01E 0.9800 . ?
C01D H01F 0.9800 . ?
C01E C01V 1.390(7) . ?
C01G H01G 1.0000 . ?
C01G C025 1.518(7) . ?
C01G C02B 1.509(8) . ?
C01J H01J 1.0000 . ?
C01J C01O 1.520(7) . ?
C01J C01W 1.542(6) . ?
C01K H01H 0.9800 . ?
C01K H01I 0.9800 . ?
C01K H01K 0.9800 . ?
C01M H01M 0.9500 . ?
C01M C01P 1.364(8) . ?
C01M C01Y 1.371(9) . ?
C01N C021 1.391(8) . ?
C01O H01L 0.9800 . ?
C01O H01N 0.9800 . ?
C01O H01O 0.9800 . ?
C01P H01P 0.9500 . ?
C01Q C01U 1.364(9) . ?
C01S C024 1.387(7) . ?
C01T H01T 0.9500 . ?
C01T C01X 1.356(9) . ?
C01T C01Z 1.389(8) . ?
C01U C024 1.359(9) . ?
C01V C021 1.377(8) . ?
C01W H01Q 0.9800 . ?
C01W H01R 0.9800 . ?
C01W H01S 0.9800 . ?
C01X H01X 0.9500 . ?
C01X C027 1.366(10) . ?
C01Y H01Y 0.9500 . ?
C01Y C023 1.400(8) . ?
C01Z C026 1.381(9) . ?
C01Z C02A 1.493(9) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C022 H02D 0.9800 . ?
C022 H02E 0.9800 . ?
C022 H02F 0.9800 . ?
C023 C029 1.556(9) . ?
C025 H02G 0.9800 . ?
C025 H02H 0.9800 . ?
C025 H02I 0.9800 . ?
C026 H026 0.9500 . ?
C026 C028 1.377(10) . ?
C027 H027 0.9500 . ?
C027 C028 1.367(11) . ?
C028 H028 0.9500 . ?
C029 H029 1.0000 . ?
C029 C02C 1.556(12) . ?
C029 C02E 1.503(12) . ?
C02A H02V 0.9800 . ?
C02A H02W 0.9800 . ?
C02A H02X 0.9800 . ?
C02B H02J 0.9800 . ?
C02B H02K 0.9800 . ?
C02B H02L 0.9800 . ?
C02C H02M 0.9800 . ?
C02C H02N 0.9800 . ?
C02C H02O 0.9800 . ?
C02D H02P 0.9800 . ?
C02D H02Q 0.9800 . ?
C02D H02R 0.9800 . ?
C02E H02S 0.9800 . ?
C02E H02T 0.9800 . ?
C02E H02U 0.9800 . ?
C10 H10 0.9500 . ?
C10 C7 1.421(12) . ?
C10 C11 1.416(12) . ?
C7 H7 0.9500 . ?
C7 C12 1.410(11) . ?
C12 H12 0.9500 . ?
C12 C8 1.420(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.428(12) . ?
C9 H9 0.9500 . ?
C9 C11 1.414(11) . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.401(11) . ?
C3 C2 1.399(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.424(11) . ?
C6 H6 0.9500 . ?
C6 C1 1.399(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(11) . ?
C2 H2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00F Sn01 O00B 91.48(11) . . ?
N00I Sn01 O00B 94.58(11) . . ?
N00I Sn01 N00F 86.42(12) . . ?
C011 P002 C016 75.75(18) . . ?
C011 O006 B01R 121.1(3) . . ?
C01H O00B Sn01 147.0(3) . . ?
C01H O00E C020 116.9(4) . . ?
C00R N00F Sn01 127.2(3) . . ?
C00R N00F C00X 121.0(3) . . ?
C00X N00F Sn01 111.7(2) . . ?
C00T N00I Sn01 127.7(3) . . ?
C00T N00I C012 121.0(3) . . ?
C012 N00I Sn01 111.2(2) . . ?
C01I O00L C02D 115.9(4) . . ?
C00S C00P B01R 118.0(4) . . ?
C01E C00P C00S 113.7(4) . . ?
C01E C00P B01R 128.3(4) . . ?
C00V C00Q H00Q 119.6 . . ?
C00V C00Q C00W 120.8(4) . . ?
C00W C00Q H00Q 119.6 . . ?
N00F C00R C00Y 123.8(3) . . ?
N00F C00R C01K 119.4(4) . . ?
C00Y C00R C01K 116.8(4) . . ?
F003 C00S C00P 119.6(4) . . ?
F003 C00S C01N 115.4(4) . . ?
C01N C00S C00P 125.0(4) . . ?
N00I C00T C00Y 123.5(3) . . ?
N00I C00T C01A 119.3(4) . . ?
C00Y C00T C01A 117.2(4) . . ?
C012 C00U C017 123.5(4) . . ?
C012 C00U C01P 118.4(4) . . ?
C01P C00U C017 118.1(4) . . ?
C00Q C00V H00V 119.8 . . ?
C019 C00V C00Q 120.3(4) . . ?
C019 C00V H00V 119.8 . . ?
C00Q C00W C00X 118.2(4) . . ?
C00Q C00W C01J 118.7(4) . . ?
C00X C00W C01J 123.0(3) . . ?
C00W C00X N00F 120.4(3) . . ?
C00W C00X C010 121.7(3) . . ?
C010 C00X N00F 117.8(3) . . ?
C00R C00Y H00Y 115.2 . . ?
C00T C00Y C00R 129.6(4) . . ?
C00T C00Y H00Y 115.2 . . ?
C014 C00Z B01R 120.5(4) . . ?
C01F C00Z C014 113.8(4) . . ?
C01F C00Z B01R 125.6(4) . . ?
C00X C010 C01G 122.8(4) . . ?
C019 C010 C00X 117.8(4) . . ?
C019 C010 C01G 119.4(4) . . ?
O006 C011 P002 138.1(3) . . ?
O006 C011 C018 121.9(4) . . ?
C018 C011 P002 100.0(3) . . ?
C00U C012 N00I 119.8(4) . . ?
C00U C012 C023 121.7(4) . . ?
C023 C012 N00I 118.2(4) . . ?
F005 C013 C015 121.1(4) . . ?
F005 C013 C01Q 115.6(5) . . ?
C01Q C013 C015 123.3(5) . . ?
F004 C014 C00Z 120.1(4) . . ?
F004 C014 C01B 117.0(4) . . ?
C01B C014 C00Z 122.9(4) . . ?
C013 C015 B01R 126.9(4) . . ?
C01S C015 C013 112.9(4) . . ?
C01S C015 B01R 119.9(4) . . ?
P002 C016 H016 112.8 . . ?
C018 C016 P002 89.9(2) . . ?
C018 C016 H016 112.8 . . ?
C01H C016 P002 109.6(3) . . ?
C01H C016 H016 112.8 . . ?
C01H C016 C018 117.0(4) . . ?
C00U C017 H017 107.6 . . ?
C00U C017 C01D 111.7(4) . . ?
C00U C017 C022 112.0(4) . . ?
C01D C017 H017 107.6 . . ?
C022 C017 H017 107.6 . . ?
C022 C017 C01D 110.2(4) . . ?
C011 C018 C016 94.3(3) . . ?
C011 C018 H018 112.0 . . ?
C016 C018 H018 112.0 . . ?
C01I C018 C011 112.2(3) . . ?
C01I C018 C016 113.3(4) . . ?
C01I C018 H018 112.0 . . ?
C00V C019 C010 121.2(4) . . ?
C00V C019 H019 119.4 . . ?
C010 C019 H019 119.4 . . ?
C00T C01A H01A 109.5 . . ?
C00T C01A H01B 109.5 . . ?
C00T C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
F00C C01B C014 119.7(4) . . ?
F00C C01B C01L 119.6(4) . . ?
C01L C01B C014 120.7(4) . . ?
F00A C01C C01F 120.4(4) . . ?
F00A C01C C01L 119.7(4) . . ?
C01L C01C C01F 119.9(4) . . ?
C017 C01D H01D 109.5 . . ?
C017 C01D H01E 109.5 . . ?
C017 C01D H01F 109.5 . . ?
H01D C01D H01E 109.5 . . ?
H01D C01D H01F 109.5 . . ?
H01E C01D H01F 109.5 . . ?
F007 C01E C00P 121.5(4) . . ?
F007 C01E C01V 114.7(4) . . ?
C00P C01E C01V 123.8(4) . . ?
F009 C01F C00Z 120.2(4) . . ?
F009 C01F C01C 115.5(4) . . ?
C01C C01F C00Z 124.3(4) . . ?
C010 C01G H01G 108.0 . . ?
C025 C01G C010 112.9(4) . . ?
C025 C01G H01G 108.0 . . ?
C02B C01G C010 111.2(4) . . ?
C02B C01G H01G 108.0 . . ?
C02B C01G C025 108.7(5) . . ?
O00B C01H O00E 120.9(4) . . ?
O00B C01H C016 124.7(4) . . ?
O00E C01H C016 114.3(4) . . ?
O00L C01I C018 111.4(4) . . ?
O00O C01I O00L 123.5(4) . . ?
O00O C01I C018 125.0(4) . . ?
C00W C01J H01J 108.0 . . ?
C00W C01J C01O 111.6(4) . . ?
C00W C01J C01W 111.2(4) . . ?
C01O C01J H01J 108.0 . . ?
C01O C01J C01W 110.0(4) . . ?
C01W C01J H01J 108.0 . . ?
C00R C01K H01H 109.5 . . ?
C00R C01K H01I 109.5 . . ?
C00R C01K H01K 109.5 . . ?
H01H C01K H01I 109.5 . . ?
H01H C01K H01K 109.5 . . ?
H01I C01K H01K 109.5 . . ?
F00H C01L C01B 121.0(5) . . ?
F00H C01L C01C 120.5(5) . . ?
C01B C01L C01C 118.5(4) . . ?
C01P C01M H01M 119.9 . . ?
C01P C01M C01Y 120.2(5) . . ?
C01Y C01M H01M 119.9 . . ?
F00G C01N C00S 121.4(5) . . ?
F00G C01N C021 119.9(4) . . ?
C00S C01N C021 118.8(5) . . ?
C01J C01O H01L 109.5 . . ?
C01J C01O H01N 109.5 . . ?
C01J C01O H01O 109.5 . . ?
H01L C01O H01N 109.5 . . ?
H01L C01O H01O 109.5 . . ?
H01N C01O H01O 109.5 . . ?
C00U C01P H01P 119.7 . . ?
C01M C01P C00U 120.5(5) . . ?
C01M C01P H01P 119.7 . . ?
F00D C01Q C013 119.3(6) . . ?
F00D C01Q C01U 120.0(5) . . ?
C01U C01Q C013 120.6(5) . . ?
O006 B01R C00P 107.1(3) . . ?
O006 B01R C00Z 105.2(3) . . ?
O006 B01R C015 110.4(3) . . ?
C00P B01R C015 115.5(3) . . ?
C00Z B01R C00P 113.1(3) . . ?
C00Z B01R C015 105.1(3) . . ?
F008 C01S C015 118.7(4) . . ?
F008 C01S C024 116.7(5) . . ?
C024 C01S C015 124.6(5) . . ?
C01X C01T H01T 119.2 . . ?
C01X C01T C01Z 121.6(6) . . ?
C01Z C01T H01T 119.2 . . ?
F00N C01U C01Q 121.1(6) . . ?
F00N C01U C024 119.9(6) . . ?
C024 C01U C01Q 118.9(5) . . ?
F00J C01V C01E 120.5(5) . . ?
F00J C01V C021 119.7(5) . . ?
C021 C01V C01E 119.8(5) . . ?
C01J C01W H01Q 109.5 . . ?
C01J C01W H01R 109.5 . . ?
C01J C01W H01S 109.5 . . ?
H01Q C01W H01R 109.5 . . ?
H01Q C01W H01S 109.5 . . ?
H01R C01W H01S 109.5 . . ?
C01T C01X H01X 119.9 . . ?
C01T C01X C027 120.2(6) . . ?
C027 C01X H01X 119.9 . . ?
C01M C01Y H01Y 119.1 . . ?
C01M C01Y C023 121.8(5) . . ?
C023 C01Y H01Y 119.1 . . ?
C01T C01Z C02A 121.2(6) . . ?
C026 C01Z C01T 117.6(6) . . ?
C026 C01Z C02A 121.1(6) . . ?
O00E C020 H02A 109.5 . . ?
O00E C020 H02B 109.5 . . ?
O00E C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
F00M C021 C01N 120.6(5) . . ?
F00M C021 C01V 120.5(5) . . ?
C01V C021 C01N 118.9(4) . . ?
C017 C022 H02D 109.5 . . ?
C017 C022 H02E 109.5 . . ?
C017 C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C012 C023 C01Y 117.3(5) . . ?
C012 C023 C029 122.3(5) . . ?
C01Y C023 C029 120.3(5) . . ?
F00K C024 C01S 119.8(6) . . ?
F00K C024 C01U 120.6(5) . . ?
C01U C024 C01S 119.7(5) . . ?
C01G C025 H02G 109.5 . . ?
C01G C025 H02H 109.5 . . ?
C01G C025 H02I 109.5 . . ?
H02G C025 H02H 109.5 . . ?
H02G C025 H02I 109.5 . . ?
H02H C025 H02I 109.5 . . ?
C01Z C026 H026 119.7 . . ?
C028 C026 C01Z 120.5(6) . . ?
C028 C026 H026 119.7 . . ?
C01X C027 H027 120.2 . . ?
C01X C027 C028 119.6(7) . . ?
C028 C027 H027 120.2 . . ?
C026 C028 H028 119.8 . . ?
C027 C028 C026 120.4(7) . . ?
C027 C028 H028 119.8 . . ?
C023 C029 H029 108.2 . . ?
C023 C029 C02C 111.1(5) . . ?
C02C C029 H029 108.2 . . ?
C02E C029 C023 111.0(8) . . ?
C02E C029 H029 108.2 . . ?
C02E C029 C02C 110.0(6) . . ?
C01Z C02A H02V 109.5 . . ?
C01Z C02A H02W 109.5 . . ?
C01Z C02A H02X 109.5 . . ?
H02V C02A H02W 109.5 . . ?
H02V C02A H02X 109.5 . . ?
H02W C02A H02X 109.5 . . ?
C01G C02B H02J 109.5 . . ?
C01G C02B H02K 109.5 . . ?
C01G C02B H02L 109.5 . . ?
H02J C02B H02K 109.5 . . ?
H02J C02B H02L 109.5 . . ?
H02K C02B H02L 109.5 . . ?
C029 C02C H02M 109.5 . . ?
C029 C02C H02N 109.5 . . ?
C029 C02C H02O 109.5 . . ?
H02M C02C H02N 109.5 . . ?
H02M C02C H02O 109.5 . . ?
H02N C02C H02O 109.5 . . ?
O00L C02D H02P 109.5 . . ?
O00L C02D H02Q 109.5 . . ?
O00L C02D H02R 109.5 . . ?
H02P C02D H02Q 109.5 . . ?
H02P C02D H02R 109.5 . . ?
H02Q C02D H02R 109.5 . . ?
C029 C02E H02S 109.5 . . ?
C029 C02E H02T 109.5 . . ?
C029 C02E H02U 109.5 . . ?
H02S C02E H02T 109.5 . . ?
H02S C02E H02U 109.5 . . ?
H02T C02E H02U 109.5 . . ?
C7 C10 H10 123.5 . . ?
C11 C10 H10 123.5 . . ?
C11 C10 C7 112.9(13) . . ?
C10 C7 H7 117.1 . . ?
C12 C7 C10 125.7(14) . . ?
C12 C7 H7 117.1 . . ?
C7 C12 H12 119.7 . . ?
C7 C12 C8 120.5(13) . . ?
C8 C12 H12 119.7 . . ?
C12 C8 H8 122.5 . . ?
C12 C8 C9 114.9(12) . . ?
C9 C8 H8 122.5 . . ?
C8 C9 H9 118.5 . . ?
C11 C9 C8 123.1(14) . . ?
C11 C9 H9 118.5 . . ?
C10 C11 H11 118.6 . . ?
C9 C11 C10 122.9(14) . . ?
C9 C11 H11 118.6 . . ?
C4 C3 H3 122.1 . . ?
C2 C3 H3 122.1 . . ?
C2 C3 C4 115.9(13) . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.8(13) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(13) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 123.0 . . ?
C1 C6 C5 114.0(12) . . ?
C1 C6 H6 123.0 . . ?
C6 C1 H1 117.8 . . ?
C6 C1 C2 124.3(14) . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 120.9(14) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn01 O00B C01H O00E 155.3(4) . . . . ?
Sn01 O00B C01H C016 -29.0(8) . . . . ?
Sn01 N00F C00R C00Y -2.0(6) . . . . ?
Sn01 N00F C00R C01K 179.0(3) . . . . ?
Sn01 N00F C00X C00W -99.0(4) . . . . ?
Sn01 N00F C00X C010 76.7(4) . . . . ?
Sn01 N00I C00T C00Y 5.7(6) . . . . ?
Sn01 N00I C00T C01A -176.4(3) . . . . ?
Sn01 N00I C012 C00U 88.3(4) . . . . ?
Sn01 N00I C012 C023 -85.4(5) . . . . ?
P002 C011 C018 C016 2.6(3) . . . . ?
P002 C011 C018 C01I -114.8(3) . . . . ?
P002 C016 C018 C011 -2.2(3) . . . . ?
P002 C016 C018 C01I 114.1(3) . . . . ?
P002 C016 C01H O00B -104.1(4) . . . . ?
P002 C016 C01H O00E 71.9(4) . . . . ?
F003 C00S C01N F00G 0.3(6) . . . . ?
F003 C00S C01N C021 -179.5(4) . . . . ?
F004 C014 C01B F00C -1.0(7) . . . . ?
F004 C014 C01B C01L -178.8(4) . . . . ?
F005 C013 C015 B01R -5.6(6) . . . . ?
F005 C013 C015 C01S -178.5(4) . . . . ?
F005 C013 C01Q F00D 0.3(6) . . . . ?
F005 C013 C01Q C01U 179.2(4) . . . . ?
O006 C011 C018 C016 -178.8(4) . . . . ?
O006 C011 C018 C01I 63.9(5) . . . . ?
F007 C01E C01V F00J 2.7(7) . . . . ?
F007 C01E C01V C021 -175.9(5) . . . . ?
F008 C01S C024 F00K 2.7(6) . . . . ?
F008 C01S C024 C01U -177.5(4) . . . . ?
F00A C01C C01F F009 -0.3(6) . . . . ?
F00A C01C C01F C00Z -179.6(4) . . . . ?
F00A C01C C01L F00H -1.3(7) . . . . ?
F00A C01C C01L C01B 178.1(4) . . . . ?
F00C C01B C01L F00H 4.0(7) . . . . ?
F00C C01B C01L C01C -175.4(4) . . . . ?
F00D C01Q C01U F00N -1.2(7) . . . . ?
F00D C01Q C01U C024 178.8(4) . . . . ?
N00F C00R C00Y C00T -10.8(7) . . . . ?
N00F C00X C010 C019 -176.8(4) . . . . ?
N00F C00X C010 C01G 4.8(6) . . . . ?
F00G C01N C021 F00M -0.2(8) . . . . ?
F00G C01N C021 C01V 178.8(5) . . . . ?
N00I C00T C00Y C00R 8.8(7) . . . . ?
N00I C012 C023 C01Y 171.9(5) . . . . ?
N00I C012 C023 C029 -10.0(8) . . . . ?
F00J C01V C021 F00M 0.3(8) . . . . ?
F00J C01V C021 C01N -178.7(5) . . . . ?
F00N C01U C024 F00K -0.5(7) . . . . ?
F00N C01U C024 C01S 179.7(4) . . . . ?
C00P C00S C01N F00G -178.5(4) . . . . ?
C00P C00S C01N C021 1.7(7) . . . . ?
C00P C01E C01V F00J -179.9(4) . . . . ?
C00P C01E C01V C021 1.4(8) . . . . ?
C00Q C00V C019 C010 0.2(7) . . . . ?
C00Q C00W C00X N00F 176.6(4) . . . . ?
C00Q C00W C00X C010 1.1(6) . . . . ?
C00Q C00W C01J C01O -63.7(5) . . . . ?
C00Q C00W C01J C01W 59.6(6) . . . . ?
C00R N00F C00X C00W 85.6(5) . . . . ?
C00R N00F C00X C010 -98.7(4) . . . . ?
C00S C00P C01E F007 176.0(4) . . . . ?
C00S C00P C01E C01V -1.2(6) . . . . ?
C00S C00P B01R O006 -54.8(5) . . . . ?
C00S C00P B01R C00Z 60.6(5) . . . . ?
C00S C00P B01R C015 -178.3(3) . . . . ?
C00S C01N C021 F00M 179.6(5) . . . . ?
C00S C01N C021 C01V -1.4(8) . . . . ?
C00T N00I C012 C00U -96.3(5) . . . . ?
C00T N00I C012 C023 90.0(5) . . . . ?
C00U C012 C023 C01Y -1.8(8) . . . . ?
C00U C012 C023 C029 176.4(6) . . . . ?
C00V C00Q C00W C00X -0.4(7) . . . . ?
C00V C00Q C00W C01J 178.0(4) . . . . ?
C00W C00Q C00V C019 -0.2(7) . . . . ?
C00W C00X C010 C019 -1.1(6) . . . . ?
C00W C00X C010 C01G -179.5(4) . . . . ?
C00X N00F C00R C00Y 172.6(4) . . . . ?
C00X N00F C00R C01K -6.4(6) . . . . ?
C00X C00W C01J C01O 114.7(5) . . . . ?
C00X C00W C01J C01W -122.1(5) . . . . ?
C00X C010 C019 C00V 0.5(6) . . . . ?
C00X C010 C01G C025 -134.5(5) . . . . ?
C00X C010 C01G C02B 103.0(6) . . . . ?
C00Z C014 C01B F00C 176.0(4) . . . . ?
C00Z C014 C01B C01L -1.8(7) . . . . ?
C011 O006 B01R C00P -44.5(5) . . . . ?
C011 O006 B01R C00Z -165.1(3) . . . . ?
C011 O006 B01R C015 82.0(4) . . . . ?
C011 C018 C01I O00L -80.8(5) . . . . ?
C011 C018 C01I O00O 96.1(5) . . . . ?
C012 N00I C00T C00Y -168.9(4) . . . . ?
C012 N00I C00T C01A 9.0(5) . . . . ?
C012 C00U C017 C01D 117.4(5) . . . . ?
C012 C00U C017 C022 -118.4(5) . . . . ?
C012 C00U C01P C01M -0.2(7) . . . . ?
C012 C023 C029 C02C -109.9(7) . . . . ?
C012 C023 C029 C02E 127.3(6) . . . . ?
C013 C015 B01R O006 4.1(6) . . . . ?
C013 C015 B01R C00P 125.9(4) . . . . ?
C013 C015 B01R C00Z -108.8(4) . . . . ?
C013 C015 C01S F008 177.2(4) . . . . ?
C013 C015 C01S C024 -1.4(6) . . . . ?
C013 C01Q C01U F00N 179.9(4) . . . . ?
C013 C01Q C01U C024 -0.1(7) . . . . ?
C014 C00Z C01F F009 -178.8(4) . . . . ?
C014 C00Z C01F C01C 0.6(6) . . . . ?
C014 C00Z B01R O006 -46.3(5) . . . . ?
C014 C00Z B01R C00P -162.8(4) . . . . ?
C014 C00Z B01R C015 70.3(5) . . . . ?
C014 C01B C01L F00H -178.2(4) . . . . ?
C014 C01B C01L C01C 2.4(7) . . . . ?
C015 C013 C01Q F00D -179.2(4) . . . . ?
C015 C013 C01Q C01U -0.3(7) . . . . ?
C015 C01S C024 F00K -178.6(4) . . . . ?
C015 C01S C024 C01U 1.2(7) . . . . ?
C016 P002 C011 O006 179.6(5) . . . . ?
C016 P002 C011 C018 -2.1(3) . . . . ?
C016 C018 C01I O00L 173.9(4) . . . . ?
C016 C018 C01I O00O -9.2(6) . . . . ?
C017 C00U C012 N00I 9.7(6) . . . . ?
C017 C00U C012 C023 -176.8(5) . . . . ?
C017 C00U C01P C01M 178.9(5) . . . . ?
C018 C016 C01H O00B 155.6(4) . . . . ?
C018 C016 C01H O00E -28.4(5) . . . . ?
C019 C010 C01G C025 47.1(6) . . . . ?
C019 C010 C01G C02B -75.4(6) . . . . ?
C01A C00T C00Y C00R -169.1(4) . . . . ?
C01E C00P C00S F003 -179.2(4) . . . . ?
C01E C00P C00S C01N -0.4(6) . . . . ?
C01E C00P B01R O006 122.0(4) . . . . ?
C01E C00P B01R C00Z -122.6(4) . . . . ?
C01E C00P B01R C015 -1.4(6) . . . . ?
C01E C01V C021 F00M 179.0(5) . . . . ?
C01E C01V C021 C01N 0.0(8) . . . . ?
C01F C00Z C014 F004 177.2(4) . . . . ?
C01F C00Z C014 C01B 0.3(6) . . . . ?
C01F C00Z B01R O006 139.0(4) . . . . ?
C01F C00Z B01R C00P 22.4(6) . . . . ?
C01F C00Z B01R C015 -104.5(4) . . . . ?
C01F C01C C01L F00H 179.0(4) . . . . ?
C01F C01C C01L C01B -1.6(7) . . . . ?
C01G C010 C019 C00V 178.9(4) . . . . ?
C01H C016 C018 C011 109.8(4) . . . . ?
C01H C016 C018 C01I -133.9(4) . . . . ?
C01J C00W C00X N00F -1.7(6) . . . . ?
C01J C00W C00X C010 -177.3(4) . . . . ?
C01K C00R C00Y C00T 168.3(4) . . . . ?
C01L C01C C01F F009 179.4(4) . . . . ?
C01L C01C C01F C00Z 0.1(7) . . . . ?
C01M C01Y C023 C012 -0.8(9) . . . . ?
C01M C01Y C023 C029 -179.0(6) . . . . ?
C01P C00U C012 N00I -171.3(4) . . . . ?
C01P C00U C012 C023 2.3(7) . . . . ?
C01P C00U C017 C01D -61.7(6) . . . . ?
C01P C00U C017 C022 62.5(5) . . . . ?
C01P C01M C01Y C023 2.8(10) . . . . ?
C01Q C013 C015 B01R 173.9(4) . . . . ?
C01Q C013 C015 C01S 1.0(6) . . . . ?
C01Q C01U C024 F00K 179.5(4) . . . . ?
C01Q C01U C024 C01S -0.3(7) . . . . ?
B01R O006 C011 P002 1.5(6) . . . . ?
B01R O006 C011 C018 -176.5(3) . . . . ?
B01R C00P C00S F003 -1.9(5) . . . . ?
B01R C00P C00S C01N 176.9(4) . . . . ?
B01R C00P C01E F007 -1.0(7) . . . . ?
B01R C00P C01E C01V -178.1(4) . . . . ?
B01R C00Z C014 F004 1.8(6) . . . . ?
B01R C00Z C014 C01B -175.1(4) . . . . ?
B01R C00Z C01F F009 -3.7(6) . . . . ?
B01R C00Z C01F C01C 175.6(4) . . . . ?
B01R C015 C01S F008 3.8(6) . . . . ?
B01R C015 C01S C024 -174.9(4) . . . . ?
C01S C015 B01R O006 176.6(4) . . . . ?
C01S C015 B01R C00P -61.7(5) . . . . ?
C01S C015 B01R C00Z 63.7(5) . . . . ?
C01T C01X C027 C028 -0.4(9) . . . . ?
C01T C01Z C026 C028 0.3(9) . . . . ?
C01X C01T C01Z C026 -0.6(8) . . . . ?
C01X C01T C01Z C02A 179.3(5) . . . . ?
C01X C027 C028 C026 0.1(10) . . . . ?
C01Y C01M C01P C00U -2.3(8) . . . . ?
C01Y C023 C029 C02C 68.2(9) . . . . ?
C01Y C023 C029 C02E -54.5(9) . . . . ?
C01Z C01T C01X C027 0.6(8) . . . . ?
C01Z C026 C028 C027 -0.1(10) . . . . ?
C020 O00E C01H O00B 3.8(6) . . . . ?
C020 O00E C01H C016 -172.4(4) . . . . ?
C02A C01Z C026 C028 -179.5(6) . . . . ?
C02D O00L C01I O00O -4.8(7) . . . . ?
C02D O00L C01I C018 172.1(4) . . . . ?
C10 C7 C12 C8 1.0(16) . . . . ?
C7 C10 C11 C9 -2(4) . . . . ?
C7 C12 C8 C9 -2(3) . . . . ?
C12 C8 C9 C11 0(4) . . . . ?
C8 C9 C11 C10 2(5) . . . . ?
C11 C10 C7 C12 0.9(18) . . . . ?
C3 C4 C5 C6 2.5(18) . . . . ?
C4 C3 C2 C1 4(4) . . . . ?
C4 C5 C6 C1 -4(3) . . . . ?
C5 C6 C1 C2 5(4) . . . . ?
C6 C1 C2 C3 -6(5) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 2263622'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2023-05-17 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H41 B F15 N2 O P Sn, 2(C7 H8), 0.5(C6 H6)'
_chemical_formula_sum            'C65 H60 B F15 N2 O P Sn'
_chemical_formula_weight         1330.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5036(7)
_cell_length_b                   25.6431(12)
_cell_length_c                   15.6976(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.655(2)
_cell_angle_gamma                90
_cell_volume                     6238.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      72.13
_cell_measurement_theta_min      4.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.266
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1016 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.8008.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            150341
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         3.302
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10618
_reflns_number_total             11017
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         11017
_refine_ls_number_restraints     440
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+5.4126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1A
 1.51 with sigma of 0.02
 C1A-C1B = C1A-C1F = C1C-C1D
 1.39 with sigma of 0.02
 C1B-C1C = C1D-C1E = C1E-C1F
 1.38 with sigma of 0.02
 C101-C102 = C101-C100 = C103-C104
 1.39 with sigma of 0.02
 C102-C103 = C104-C105 = C105-C100
 1.38 with sigma of 0.02
 C107-C108 = C110-C111 = C111-C106
 1.37 with sigma of 0.02
 C107-C106
 1.38 with sigma of 0.02
 C108-C109 = C109-C110
 1.36 with sigma of 0.02
 C1A-C1C
 2.42 with sigma of 0.04
 C1B-C1D
 2.39 with sigma of 0.04
 C1A-C1E
 2.41 with sigma of 0.04
 C1C-C1E = C1D-C1F
 2.4 with sigma of 0.04
 C2-C1B = C2-C1F
 2.52 with sigma of 0.04
 C101-C103
 2.42 with sigma of 0.04
 C101-C105
 2.41 with sigma of 0.04
 C102-C104
 2.39 with sigma of 0.04
 C103-C105 = C104-C100
 2.4 with sigma of 0.04
 C107-C109 = C109-C111 = C110-C106
 2.37 with sigma of 0.04
 C107-C111
 2.38 with sigma of 0.04
 C108-C110
 2.36 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1A
 with sigma of 0.02
 C1A-C1E \\sim C1A-C1C \\sim C1F-C1D \\sim C1B-C1F \\sim C1C-C1E \\sim C1B-C1D
 with sigma of 0.04
 C2-C1F \\sim C2-C1B
 with sigma of 0.04
 C101-C102 \\sim C102-C103 \\sim C103-C104 \\sim C104-C105 \\sim C105-C100
\\sim C100-C101
 with sigma of 0.02
 C101-C105 \\sim C101-C103 \\sim C100-C104 \\sim C102-C100 \\sim C103-C105
\\sim C102-C104
 with sigma of 0.04
 C107-C108 \\sim C108-C109 \\sim C109-C110 \\sim C110-C111 \\sim C111-C106
\\sim C106-C107
 with sigma of 0.02
 C107-C111 \\sim C107-C109 \\sim C111-C109 \\sim C110-C108 \\sim C110-C106
\\sim C106-C108
 with sigma of 0.04
3. Restrained planarity
 C2, C1A, C1B, C1C, C1D, C1E, C1F
 with sigma of 0.1
 C101, C102, C103, C104, C105, C100
 with sigma of 0.1
 C107, C108, C109, C110, C111, C106
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C2 \\sim C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C100: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C106: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C2, C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C101, C102, C103, C104, C105, C100
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C107, C108, C109, C110, C111, C106
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C101(0.25) H101(0.25) C102(0.25) H102(0.25) C103(0.25) H103(0.25)
 C104(0.25) H104(0.25) C105(0.25) H105(0.25) C100(0.25) H100(0.25) C107(0.25)
 H107(0.25) C108(0.25) H108(0.25) C109(0.25) H109(0.25) C110(0.25) H110(0.25)
 C111(0.25) H111(0.25) C106(0.25) H106(0.25)
7.a Ternary CH refined with riding coordinates:
 C5(H5), C27(H27), C30(H30), C15(H15), C18(H18)
7.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C22(H22), C12(H12), C24(H24), C11(H11), C23(H23), C52(H52),
 C56(H56), C53(H53), C55(H55), C54(H54), C1B(H1B), C1C(H1C), C1D(H1D), C1E(H1E),
  C1F(H1F), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105),
 C100(H100), C107(H107), C108(H108), C109(H109), C110(H110), C111(H111),
 C106(H106)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C3(H3A,H3B,H3C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C14(H14A,H14B,
 H14C), C31(H31A,H31B,H31C), C16(H16A,H16B,H16C), C50(H50A,H50B,H50C), C2(H2A,
 H2B,H2C)
;
_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 0.41375(2) 0.35338(2) 0.54093(2) 0.03103(6) Uani 1 1 d . . . . .
P1 P 0.53250(4) 0.28141(2) 0.54719(3) 0.03136(12) Uani 1 1 d . . . . .
F10 F 0.71987(10) 0.24983(6) 0.38936(9) 0.0485(3) Uani 1 1 d . . . . .
O1 O 0.54222(9) 0.20932(6) 0.41957(9) 0.0305(3) Uani 1 1 d . . . . .
F6 F 0.65352(10) 0.16566(7) 0.64770(9) 0.0526(4) Uani 1 1 d . . . . .
F15 F 0.79444(10) 0.14392(6) 0.40646(11) 0.0552(4) Uani 1 1 d . . . . .
F1 F 0.41775(10) 0.15527(6) 0.50092(12) 0.0547(4) Uani 1 1 d . . . . .
F11 F 0.50041(10) 0.13235(7) 0.31813(11) 0.0604(4) Uani 1 1 d . . . . .
F5 F 0.69830(11) 0.08347(7) 0.52743(11) 0.0618(4) Uani 1 1 d . . . . .
F9 F 0.84974(10) 0.29976(7) 0.47020(12) 0.0648(4) Uani 1 1 d . . . . .
F7 F 0.78152(12) 0.21551(8) 0.72548(10) 0.0681(5) Uani 1 1 d . . . . .
F8 F 0.88264(11) 0.28275(8) 0.63957(13) 0.0730(5) Uani 1 1 d . . . . .
N1 N 0.32314(11) 0.28979(7) 0.49248(11) 0.0285(4) Uani 1 1 d . . . . .
F14 F 0.83788(12) 0.09525(8) 0.26608(13) 0.0727(5) Uani 1 1 d . . . . .
N2 N 0.44197(12) 0.36203(7) 0.40194(11) 0.0307(4) Uani 1 1 d . . . . .
F3 F 0.46068(17) -0.00723(7) 0.62944(15) 0.0903(7) Uani 1 1 d . . . . .
F4 F 0.63332(16) 0.00007(8) 0.60442(15) 0.0896(7) Uani 1 1 d . . . . .
F2 F 0.35483(13) 0.07114(8) 0.57435(15) 0.0810(6) Uani 1 1 d . . . . .
C4 C 0.34434(13) 0.26000(8) 0.43069(12) 0.0275(4) Uani 1 1 d . . . . .
F13 F 0.71694(16) 0.06671(10) 0.14738(14) 0.0969(7) Uani 1 1 d . . . . .
C5 C 0.43077(13) 0.26805(8) 0.38952(12) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.432214 0.243415 0.340198 0.032 Uiso 1 1 calc R U . . .
C44 C 0.64447(16) 0.14261(9) 0.37018(15) 0.0374(5) Uani 1 1 d . . . . .
C6 C 0.44932(13) 0.32188(8) 0.35425(12) 0.0287(4) Uani 1 1 d . . . . .
C7 C 0.48350(16) 0.32361(9) 0.26630(13) 0.0376(5) Uani 1 1 d . . . . .
H7A H 0.487880 0.359971 0.247692 0.056 Uiso 1 1 calc R U . . .
H7B H 0.444318 0.304622 0.227248 0.056 Uiso 1 1 calc R U . . .
H7C H 0.540724 0.307380 0.266258 0.056 Uiso 1 1 calc R U . . .
C1 C 0.50592(13) 0.25086(8) 0.45350(12) 0.0273(4) Uani 1 1 d . . . . .
C3 C 0.29125(15) 0.21522(9) 0.39845(15) 0.0356(5) Uani 1 1 d . . . . .
H3A H 0.249691 0.205296 0.441440 0.053 Uiso 1 1 calc R U . . .
H3B H 0.329003 0.185545 0.386944 0.053 Uiso 1 1 calc R U . . .
H3C H 0.260191 0.225419 0.345796 0.053 Uiso 1 1 calc R U . . .
C32 C 0.56168(16) 0.12407(9) 0.50991(14) 0.0378(5) Uani 1 1 d . . . . .
C20 C 0.24508(14) 0.28283(8) 0.54051(14) 0.0322(4) Uani 1 1 d . . . . .
F12 F 0.54754(16) 0.08814(11) 0.17514(14) 0.1057(9) Uani 1 1 d . . . . .
C9 C 0.55656(17) 0.42687(9) 0.38159(15) 0.0411(5) Uani 1 1 d . . . . .
C27 C 0.34055(16) 0.24218(11) 0.65967(15) 0.0427(6) Uani 1 1 d . . . . .
H27 H 0.383365 0.244320 0.613360 0.051 Uiso 1 1 calc R U . . .
C21 C 0.16467(15) 0.29899(9) 0.50667(15) 0.0373(5) Uani 1 1 d . . . . .
C43 C 0.73436(15) 0.23897(10) 0.47302(15) 0.0397(5) Uani 1 1 d . . . . .
C45 C 0.72928(17) 0.13076(10) 0.35241(17) 0.0443(6) Uani 1 1 d . . . . .
C38 C 0.68313(14) 0.20254(9) 0.51203(14) 0.0353(5) Uani 1 1 d . . . . .
C39 C 0.70142(15) 0.19673(10) 0.59870(15) 0.0408(5) Uani 1 1 d . . . . .
C25 C 0.25534(15) 0.26385(10) 0.62437(15) 0.0382(5) Uani 1 1 d . . . . .
C33 C 0.47573(17) 0.11802(10) 0.52479(17) 0.0444(6) Uani 1 1 d . . . . .
C8 C 0.46909(16) 0.41396(8) 0.37504(13) 0.0355(5) Uani 1 1 d . . . . .
C10 C 0.5795(2) 0.47800(10) 0.36105(17) 0.0514(7) Uani 1 1 d . . . . .
H10 H 0.638226 0.488382 0.366499 0.062 Uiso 1 1 calc R U . . .
C22 C 0.09447(16) 0.29758(10) 0.56109(18) 0.0460(6) Uani 1 1 d . . . . .
H22 H 0.039197 0.308315 0.540086 0.055 Uiso 1 1 calc R U . . .
C13 C 0.40522(18) 0.44948(9) 0.34845(16) 0.0431(6) Uani 1 1 d . . . . .
C30 C 0.14980(17) 0.31867(11) 0.41622(17) 0.0471(6) Uani 1 1 d . . . . .
H30 H 0.206521 0.319149 0.387479 0.057 Uiso 1 1 calc R U . . .
C49 C 0.58587(17) 0.12551(11) 0.30812(17) 0.0470(6) Uani 1 1 d . . . . .
C15 C 0.31073(19) 0.43557(10) 0.33965(19) 0.0500(6) Uani 1 1 d . . . . .
H15 H 0.301302 0.402499 0.371841 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4329(2) 0.49964(10) 0.32646(18) 0.0532(7) Uani 1 1 d . . . . .
H12 H 0.391680 0.524552 0.306562 0.064 Uiso 1 1 calc R U . . .
C42 C 0.80102(16) 0.26587(11) 0.51307(18) 0.0473(6) Uani 1 1 d . . . . .
C26 C 0.3317(2) 0.18495(13) 0.6842(2) 0.0629(8) Uani 1 1 d . . . . .
H26A H 0.292242 0.181792 0.731513 0.094 Uiso 1 1 calc R U . . .
H26B H 0.388461 0.171098 0.701622 0.094 Uiso 1 1 calc R U . . .
H26C H 0.308882 0.165161 0.635109 0.094 Uiso 1 1 calc R U . . .
C41 C 0.81738(17) 0.25725(12) 0.59866(19) 0.0516(7) Uani 1 1 d . . . . .
B1 B 0.60792(17) 0.17147(10) 0.45646(15) 0.0330(5) Uani 1 1 d . . . . .
C24 C 0.18324(17) 0.26376(12) 0.67507(17) 0.0492(6) Uani 1 1 d . . . . .
H24 H 0.188597 0.251598 0.732144 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5185(2) 0.51350(10) 0.33311(19) 0.0565(7) Uani 1 1 d . . . . .
H11 H 0.535663 0.547823 0.318313 0.068 Uiso 1 1 calc R U . . .
C40 C 0.76719(17) 0.22301(12) 0.64103(16) 0.0481(6) Uani 1 1 d . . . . .
C37 C 0.61232(19) 0.08210(11) 0.53830(17) 0.0489(6) Uani 1 1 d . . . . .
C28 C 0.37582(19) 0.27420(14) 0.73491(18) 0.0597(8) Uani 1 1 d . . . . .
H28A H 0.380316 0.310870 0.718008 0.090 Uiso 1 1 calc R U . . .
H28B H 0.433027 0.261119 0.752382 0.090 Uiso 1 1 calc R U . . .
H28C H 0.336748 0.271177 0.782636 0.090 Uiso 1 1 calc R U . . .
C23 C 0.10392(17) 0.28104(12) 0.64401(18) 0.0507(6) Uani 1 1 d . . . . .
H23 H 0.055823 0.281470 0.680156 0.061 Uiso 1 1 calc R U . . .
C46 C 0.7539(2) 0.10523(11) 0.27889(19) 0.0548(7) Uani 1 1 d . . . . .
C18 C 0.62675(16) 0.38865(10) 0.40941(15) 0.0429(6) Uani 1 1 d . . . . .
H18 H 0.599240 0.353593 0.414996 0.051 Uiso 1 1 calc R U . . .
C34 C 0.4403(2) 0.07473(12) 0.5640(2) 0.0576(7) Uani 1 1 d . . . . .
C35 C 0.4939(2) 0.03497(11) 0.5911(2) 0.0638(8) Uani 1 1 d . . . . .
C29 C 0.08830(19) 0.28265(15) 0.3654(2) 0.0644(8) Uani 1 1 d . . . . .
H29A H 0.109651 0.246718 0.368905 0.097 Uiso 1 1 calc R U . . .
H29B H 0.085328 0.293774 0.305699 0.097 Uiso 1 1 calc R U . . .
H29C H 0.030646 0.284446 0.389268 0.097 Uiso 1 1 calc R U . . .
C52 C 0.1984(3) 0.08288(12) 0.3416(2) 0.0762(11) Uani 1 1 d . . . . .
H52 H 0.235191 0.060551 0.374424 0.091 Uiso 1 1 calc R U . . .
C17 C 0.6659(2) 0.40302(13) 0.49571(18) 0.0596(7) Uani 1 1 d . . . . .
H17A H 0.693729 0.437237 0.492199 0.089 Uiso 1 1 calc R U . . .
H17B H 0.708916 0.376784 0.513032 0.089 Uiso 1 1 calc R U . . .
H17C H 0.620455 0.404326 0.537755 0.089 Uiso 1 1 calc R U . . .
C36 C 0.5801(2) 0.03880(11) 0.5782(2) 0.0611(8) Uani 1 1 d . . . . .
C56 C 0.1711(2) 0.14153(11) 0.22418(19) 0.0557(7) Uani 1 1 d . . . . .
H56 H 0.188048 0.160094 0.175039 0.067 Uiso 1 1 calc R U . . .
C48 C 0.6088(2) 0.10100(13) 0.2335(2) 0.0647(8) Uani 1 1 d . . . . .
C47 C 0.6934(2) 0.09046(13) 0.2196(2) 0.0651(8) Uani 1 1 d . . . . .
C53 C 0.1147(3) 0.09143(15) 0.3646(2) 0.0835(12) Uani 1 1 d . . . . .
H53 H 0.094008 0.074344 0.413610 0.100 Uiso 1 1 calc R U . . .
C19 C 0.6964(2) 0.38401(14) 0.3428(2) 0.0630(8) Uani 1 1 d . . . . .
H19A H 0.669551 0.374597 0.287671 0.095 Uiso 1 1 calc R U . . .
H19B H 0.737887 0.356989 0.360435 0.095 Uiso 1 1 calc R U . . .
H19C H 0.726320 0.417473 0.337733 0.095 Uiso 1 1 calc R U . . .
C14 C 0.2543(3) 0.47753(13) 0.3774(3) 0.0909(13) Uani 1 1 d . . . . .
H14A H 0.266297 0.479928 0.438869 0.136 Uiso 1 1 calc R U . . .
H14B H 0.193405 0.468627 0.366975 0.136 Uiso 1 1 calc R U . . .
H14C H 0.266679 0.511122 0.350582 0.136 Uiso 1 1 calc R U . . .
C31 C 0.1145(3) 0.37433(14) 0.4176(3) 0.0821(11) Uani 1 1 d . . . . .
H31A H 0.056395 0.374123 0.440495 0.123 Uiso 1 1 calc R U . . .
H31B H 0.112188 0.388359 0.359511 0.123 Uiso 1 1 calc R U . . .
H31C H 0.152419 0.396176 0.453679 0.123 Uiso 1 1 calc R U . . .
C16 C 0.2847(3) 0.42607(19) 0.2470(3) 0.0906(12) Uani 1 1 d . . . . .
H16A H 0.294984 0.457739 0.213832 0.136 Uiso 1 1 calc R U . . .
H16B H 0.223347 0.416988 0.242776 0.136 Uiso 1 1 calc R U . . .
H16C H 0.319041 0.397359 0.224525 0.136 Uiso 1 1 calc R U . . .
C55 C 0.0907(3) 0.14771(14) 0.2518(2) 0.0698(9) Uani 1 1 d . . . . .
H55 H 0.053097 0.170715 0.221211 0.084 Uiso 1 1 calc R U . . .
C54 C 0.0609(3) 0.12341(16) 0.3196(2) 0.0830(11) Uani 1 1 d . . . . .
H54 H 0.002990 0.128353 0.336209 0.100 Uiso 1 1 calc R U . . .
C51 C 0.2297(2) 0.10911(14) 0.2649(3) 0.0797(12) Uani 1 1 d . . . . .
C50 C 0.3145(3) 0.1018(2) 0.2380(5) 0.151(3) Uani 1 1 d . . . . .
H50A H 0.348816 0.084786 0.283448 0.227 Uiso 1 1 calc R U . . .
H50B H 0.340149 0.135758 0.225003 0.227 Uiso 1 1 calc R U . . .
H50C H 0.313808 0.079922 0.186868 0.227 Uiso 1 1 calc R U . . .
C2 C 0.1309(4) 0.0156(2) 0.6270(3) 0.131(2) Uani 1 1 d D U . . .
H2A H 0.093654 -0.009802 0.654682 0.197 Uiso 1 1 calc R U . . .
H2B H 0.177263 0.026325 0.666937 0.197 Uiso 1 1 calc R U . . .
H2C H 0.155853 -0.000293 0.576572 0.197 Uiso 1 1 calc R U . . .
C1A C 0.0784(2) 0.06246(13) 0.60060(18) 0.0642(8) Uani 1 1 d D U . . .
C1B C -0.0095(3) 0.05880(18) 0.5856(3) 0.0914(12) Uani 1 1 d D U . . .
H1B H -0.038704 0.026736 0.594201 0.110 Uiso 1 1 calc R U . . .
C1C C -0.0564(3) 0.1043(2) 0.5569(3) 0.1038(15) Uani 1 1 d D U . . .
H1C H -0.116939 0.103211 0.545936 0.125 Uiso 1 1 calc R U . . .
C1D C -0.0099(4) 0.14916(19) 0.5460(3) 0.0974(14) Uani 1 1 d D U . . .
H1D H -0.038856 0.179712 0.526422 0.117 Uiso 1 1 calc R U . . .
C1E C 0.0749(4) 0.15106(16) 0.5622(3) 0.0929(13) Uani 1 1 d D U . . .
H1E H 0.105501 0.182715 0.554397 0.111 Uiso 1 1 calc R U . . .
C1F C 0.1163(3) 0.10902(15) 0.5890(2) 0.0753(9) Uani 1 1 d D U . . .
H1F H 0.176525 0.111759 0.600940 0.090 Uiso 1 1 calc R U . . .
C101 C -0.0087(11) 0.4984(7) 0.5248(10) 0.075(5) Uani 0.25 1 d D U P A -2
H101 H 0.002707 0.511401 0.580675 0.090 Uiso 0.25 1 calc R U P A -2
C102 C -0.0715(9) 0.4592(5) 0.5174(9) 0.063(3) Uani 0.25 1 d D U P A -2
H102 H -0.098810 0.446205 0.566452 0.076 Uiso 0.25 1 calc R U P A -2
C103 C -0.0920(11) 0.4406(7) 0.4397(10) 0.088(4) Uani 0.25 1 d D U P A -2
H103 H -0.131816 0.412695 0.431843 0.106 Uiso 0.25 1 calc R U P A -2
C104 C -0.0530(11) 0.4636(7) 0.3724(10) 0.099(4) Uani 0.25 1 d D U P A -2
H104 H -0.075219 0.457214 0.316352 0.118 Uiso 0.25 1 calc R U P A -2
C105 C 0.0179(12) 0.4959(8) 0.3833(11) 0.081(4) Uani 0.25 1 d D U P A -2
H105 H 0.054015 0.501577 0.336336 0.097 Uiso 0.25 1 calc R U P A -2
C100 C 0.0387(11) 0.5206(7) 0.4609(11) 0.081(5) Uani 0.25 1 d D U P A -2
H100 H 0.079058 0.548252 0.468412 0.097 Uiso 0.25 1 calc R U P A -2
C107 C -0.0339(10) 0.4749(7) 0.4961(9) 0.077(4) Uani 0.25 1 d D U P B -1
H107 H -0.030242 0.485288 0.554185 0.093 Uiso 0.25 1 calc R U P B -1
C108 C -0.0896(9) 0.4380(6) 0.4746(9) 0.073(4) Uani 0.25 1 d D U P B -1
H108 H -0.123654 0.421094 0.515634 0.088 Uiso 0.25 1 calc R U P B -1
C109 C -0.0960(8) 0.4255(6) 0.3898(9) 0.082(4) Uani 0.25 1 d D U P B -1
H109 H -0.135573 0.399144 0.371967 0.099 Uiso 0.25 1 calc R U P B -1
C110 C -0.0485(10) 0.4490(6) 0.3313(8) 0.078(4) Uani 0.25 1 d D U P B -1
H110 H -0.052656 0.438515 0.273254 0.094 Uiso 0.25 1 calc R U P B -1
C111 C 0.0047(10) 0.4874(6) 0.3558(8) 0.062(3) Uani 0.25 1 d D U P B -1
H111 H 0.033034 0.507121 0.313641 0.074 Uiso 0.25 1 calc R U P B -1
C106 C 0.0196(10) 0.4992(6) 0.4396(9) 0.063(3) Uani 0.25 1 d D U P B -1
H106 H 0.063851 0.522622 0.457943 0.075 Uiso 0.25 1 calc R U P 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 P1 2.6066(6) . ?
Sn1 N1 2.2691(17) . ?
Sn1 N2 2.2486(18) . ?
P1 C1 1.706(2) . ?
F10 C43 1.355(3) . ?
O1 C1 1.324(2) . ?
O1 B1 1.510(3) . ?
F6 C39 1.346(3) . ?
F15 C45 1.343(3) . ?
F1 C33 1.357(3) . ?
F11 C49 1.350(3) . ?
F5 C37 1.349(3) . ?
F9 C42 1.345(3) . ?
F7 C40 1.352(3) . ?
F8 C41 1.351(3) . ?
N1 C4 1.285(3) . ?
N1 C20 1.455(3) . ?
F14 C46 1.348(3) . ?
N2 C6 1.280(3) . ?
N2 C8 1.462(3) . ?
F3 C35 1.348(3) . ?
F4 C36 1.348(3) . ?
F2 C34 1.343(4) . ?
C4 C5 1.518(3) . ?
C4 C3 1.493(3) . ?
F13 C47 1.347(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.518(3) . ?
C5 C1 1.579(3) . ?
C44 C45 1.386(4) . ?
C44 C49 1.384(4) . ?
C44 B1 1.658(3) . ?
C6 C7 1.494(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C32 C33 1.368(4) . ?
C32 B1 1.652(4) . ?
C32 C37 1.397(3) . ?
C20 C21 1.403(3) . ?
C20 C25 1.408(3) . ?
F12 C48 1.341(4) . ?
C9 C8 1.397(4) . ?
C9 C10 1.399(3) . ?
C9 C18 1.519(4) . ?
C27 H27 1.0000 . ?
C27 C25 1.523(3) . ?
C27 C26 1.524(4) . ?
C27 C28 1.527(4) . ?
C21 C22 1.403(3) . ?
C21 C30 1.518(3) . ?
C43 C38 1.381(4) . ?
C43 C42 1.379(4) . ?
C45 C46 1.390(4) . ?
C38 C39 1.390(3) . ?
C38 B1 1.642(3) . ?
C39 C40 1.377(4) . ?
C25 C24 1.391(3) . ?
C33 C34 1.390(4) . ?
C8 C13 1.400(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(4) . ?
C13 C15 1.510(4) . ?
C13 C12 1.402(3) . ?
C30 H30 1.0000 . ?
C30 C29 1.534(4) . ?
C30 C31 1.529(4) . ?
C49 C48 1.385(4) . ?
C15 H15 1.0000 . ?
C15 C14 1.518(4) . ?
C15 C16 1.518(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.375(4) . ?
C42 C41 1.378(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C41 C40 1.360(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(4) . ?
C11 H11 0.9500 . ?
C37 C36 1.376(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C23 H23 0.9500 . ?
C46 C47 1.356(5) . ?
C18 H18 1.0000 . ?
C18 C17 1.514(4) . ?
C18 C19 1.529(4) . ?
C34 C35 1.375(5) . ?
C35 C36 1.361(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.373(6) . ?
C52 C51 1.474(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C55 1.340(5) . ?
C56 C51 1.376(5) . ?
C48 C47 1.364(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.354(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C54 1.328(5) . ?
C54 H54 0.9500 . ?
C51 C50 1.405(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C1A 1.502(5) . ?
C1A C1B 1.380(5) . ?
C1A C1F 1.345(5) . ?
C1B H1B 0.9500 . ?
C1B C1C 1.439(6) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.372(6) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.332(6) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.317(5) . ?
C1F H1F 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.401(11) . ?
C101 C100 1.383(11) . ?
C102 H102 0.9500 . ?
C102 C103 1.340(11) . ?
C103 H103 0.9500 . ?
C103 C104 1.368(11) . ?
C104 H104 0.9500 . ?
C104 C105 1.383(11) . ?
C105 H105 0.9500 . ?
C105 C100 1.402(12) . ?
C100 H100 0.9500 . ?
C107 H107 0.9500 . ?
C107 C108 1.317(11) . ?
C107 C106 1.381(11) . ?
C108 H108 0.9500 . ?
C108 C109 1.369(11) . ?
C109 H109 0.9500 . ?
C109 C110 1.337(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.335(11) . ?
C111 H111 0.9500 . ?
C111 C106 1.363(11) . ?
C106 H106 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 P1 86.19(5) . . ?
N2 Sn1 P1 87.10(5) . . ?
N2 Sn1 N1 83.20(6) . . ?
C1 P1 Sn1 98.04(7) . . ?
C1 O1 B1 130.75(16) . . ?
C4 N1 Sn1 120.73(14) . . ?
C4 N1 C20 123.56(18) . . ?
C20 N1 Sn1 115.50(13) . . ?
C6 N2 Sn1 120.74(14) . . ?
C6 N2 C8 122.17(18) . . ?
C8 N2 Sn1 115.83(13) . . ?
N1 C4 C5 119.25(18) . . ?
N1 C4 C3 124.2(2) . . ?
C3 C4 C5 116.42(18) . . ?
C4 C5 H5 106.5 . . ?
C4 C5 C1 109.59(16) . . ?
C6 C5 C4 117.24(17) . . ?
C6 C5 H5 106.5 . . ?
C6 C5 C1 109.99(16) . . ?
C1 C5 H5 106.5 . . ?
C45 C44 B1 127.7(2) . . ?
C49 C44 C45 113.3(2) . . ?
C49 C44 B1 118.9(2) . . ?
N2 C6 C5 119.82(18) . . ?
N2 C6 C7 123.82(19) . . ?
C7 C6 C5 116.12(18) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C1 P1 128.42(15) . . ?
O1 C1 C5 106.46(16) . . ?
C5 C1 P1 125.12(15) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C33 C32 B1 127.5(2) . . ?
C33 C32 C37 113.5(2) . . ?
C37 C32 B1 118.7(2) . . ?
C21 C20 N1 120.7(2) . . ?
C21 C20 C25 122.1(2) . . ?
C25 C20 N1 116.97(19) . . ?
C8 C9 C10 117.3(2) . . ?
C8 C9 C18 123.6(2) . . ?
C10 C9 C18 119.1(2) . . ?
C25 C27 H27 107.6 . . ?
C25 C27 C26 111.1(2) . . ?
C25 C27 C28 111.9(2) . . ?
C26 C27 H27 107.6 . . ?
C26 C27 C28 110.8(2) . . ?
C28 C27 H27 107.6 . . ?
C20 C21 C30 124.1(2) . . ?
C22 C21 C20 117.3(2) . . ?
C22 C21 C30 118.6(2) . . ?
F10 C43 C38 119.2(2) . . ?
F10 C43 C42 116.1(2) . . ?
C42 C43 C38 124.7(2) . . ?
F15 C45 C44 121.2(2) . . ?
F15 C45 C46 115.1(2) . . ?
C44 C45 C46 123.7(3) . . ?
C43 C38 C39 113.8(2) . . ?
C43 C38 B1 120.1(2) . . ?
C39 C38 B1 126.1(2) . . ?
F6 C39 C38 121.5(2) . . ?
F6 C39 C40 115.3(2) . . ?
C40 C39 C38 123.2(3) . . ?
C20 C25 C27 122.7(2) . . ?
C24 C25 C20 117.7(2) . . ?
C24 C25 C27 119.6(2) . . ?
F1 C33 C32 120.9(2) . . ?
F1 C33 C34 114.7(2) . . ?
C32 C33 C34 124.4(3) . . ?
C9 C8 N2 118.8(2) . . ?
C9 C8 C13 123.0(2) . . ?
C13 C8 N2 118.1(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C8 C13 C15 123.3(2) . . ?
C8 C13 C12 116.8(3) . . ?
C12 C13 C15 119.8(2) . . ?
C21 C30 H30 108.3 . . ?
C21 C30 C29 111.2(2) . . ?
C21 C30 C31 110.0(3) . . ?
C29 C30 H30 108.3 . . ?
C31 C30 H30 108.3 . . ?
C31 C30 C29 110.6(3) . . ?
F11 C49 C44 120.2(2) . . ?
F11 C49 C48 115.7(2) . . ?
C44 C49 C48 124.1(3) . . ?
C13 C15 H15 108.0 . . ?
C13 C15 C14 111.4(2) . . ?
C13 C15 C16 110.8(3) . . ?
C14 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C14 110.3(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 H12 119.3 . . ?
F9 C42 C43 121.3(3) . . ?
F9 C42 C41 120.1(2) . . ?
C41 C42 C43 118.6(3) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F8 C41 C42 120.0(3) . . ?
F8 C41 C40 120.7(3) . . ?
C40 C41 C42 119.3(2) . . ?
O1 B1 C44 102.49(17) . . ?
O1 B1 C32 111.70(19) . . ?
O1 B1 C38 110.64(19) . . ?
C32 B1 C44 104.47(18) . . ?
C38 B1 C44 113.36(19) . . ?
C38 B1 C32 113.52(18) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.3(2) . . ?
C23 C24 H24 119.4 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
F7 C40 C39 120.1(3) . . ?
F7 C40 C41 119.4(2) . . ?
C41 C40 C39 120.4(2) . . ?
F5 C37 C32 119.2(2) . . ?
F5 C37 C36 116.9(2) . . ?
C36 C37 C32 124.0(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
F14 C46 C45 120.2(3) . . ?
F14 C46 C47 119.8(3) . . ?
C47 C46 C45 120.0(3) . . ?
C9 C18 H18 107.5 . . ?
C9 C18 C19 111.6(2) . . ?
C17 C18 C9 111.4(2) . . ?
C17 C18 H18 107.5 . . ?
C17 C18 C19 111.0(2) . . ?
C19 C18 H18 107.5 . . ?
F2 C34 C33 120.8(3) . . ?
F2 C34 C35 120.1(3) . . ?
C35 C34 C33 119.1(3) . . ?
F3 C35 C34 119.9(3) . . ?
F3 C35 C36 120.9(3) . . ?
C36 C35 C34 119.2(3) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C53 C52 H52 120.7 . . ?
C53 C52 C51 118.5(3) . . ?
C51 C52 H52 120.7 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F4 C36 C37 120.4(3) . . ?
F4 C36 C35 119.8(3) . . ?
C35 C36 C37 119.8(3) . . ?
C55 C56 H56 119.0 . . ?
C55 C56 C51 121.9(4) . . ?
C51 C56 H56 119.0 . . ?
F12 C48 C49 119.7(3) . . ?
F12 C48 C47 120.5(3) . . ?
C47 C48 C49 119.8(3) . . ?
F13 C47 C46 120.4(3) . . ?
F13 C47 C48 120.6(3) . . ?
C46 C47 C48 119.0(3) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.2(4) . . ?
C54 C53 H53 118.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C56 C55 H55 118.2 . . ?
C54 C55 C56 123.5(4) . . ?
C54 C55 H55 118.2 . . ?
C53 C54 H54 120.7 . . ?
C55 C54 C53 118.5(4) . . ?
C55 C54 H54 120.7 . . ?
C56 C51 C52 115.2(4) . . ?
C56 C51 C50 123.5(5) . . ?
C50 C51 C52 121.2(5) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1A C2 H2A 109.5 . . ?
C1A C2 H2B 109.5 . . ?
C1A C2 H2C 109.5 . . ?
C1B C1A C2 121.1(4) . . ?
C1F C1A C2 120.8(4) . . ?
C1F C1A C1B 118.0(4) . . ?
C1A C1B H1B 120.5 . . ?
C1A C1B C1C 119.1(4) . . ?
C1C C1B H1B 120.5 . . ?
C1B C1C H1C 121.4 . . ?
C1D C1C C1B 117.1(4) . . ?
C1D C1C H1C 121.4 . . ?
C1C C1D H1D 119.1 . . ?
C1E C1D C1C 121.7(4) . . ?
C1E C1D H1D 119.1 . . ?
C1D C1E H1E 120.0 . . ?
C1F C1E C1D 120.0(4) . . ?
C1F C1E H1E 120.0 . . ?
C1A C1F H1F 118.0 . . ?
C1E C1F C1A 124.0(4) . . ?
C1E C1F H1F 118.0 . . ?
C102 C101 H101 115.9 . . ?
C100 C101 H101 115.9 . . ?
C100 C101 C102 128.2(12) . . ?
C101 C102 H102 120.7 . . ?
C103 C102 C101 118.5(12) . . ?
C103 C102 H102 120.7 . . ?
C102 C103 H103 121.6 . . ?
C102 C103 C104 116.7(12) . . ?
C104 C103 H103 121.6 . . ?
C103 C104 H104 119.0 . . ?
C103 C104 C105 122.1(12) . . ?
C105 C104 H104 119.0 . . ?
C104 C105 H105 118.6 . . ?
C104 C105 C100 122.7(12) . . ?
C100 C105 H105 118.6 . . ?
C101 C100 C105 109.3(12) . . ?
C101 C100 H100 125.4 . . ?
C105 C100 H100 125.4 . . ?
C108 C107 H107 118.0 . . ?
C108 C107 C106 124.1(11) . . ?
C106 C107 H107 118.0 . . ?
C107 C108 H108 121.8 . . ?
C107 C108 C109 116.5(11) . . ?
C109 C108 H108 121.8 . . ?
C108 C109 H109 118.8 . . ?
C110 C109 C108 122.5(11) . . ?
C110 C109 H109 118.8 . . ?
C109 C110 H110 120.6 . . ?
C111 C110 C109 118.8(11) . . ?
C111 C110 H110 120.6 . . ?
C110 C111 H111 119.1 . . ?
C110 C111 C106 121.9(11) . . ?
C106 C111 H111 119.1 . . ?
C107 C106 H106 122.2 . . ?
C111 C106 C107 115.6(11) . . ?
C111 C106 H106 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 P1 C1 O1 -178.78(17) . . . . ?
Sn1 P1 C1 C5 1.37(17) . . . . ?
Sn1 N1 C4 C5 -0.6(2) . . . . ?
Sn1 N1 C4 C3 176.04(15) . . . . ?
Sn1 N1 C20 C21 107.2(2) . . . . ?
Sn1 N1 C20 C25 -67.2(2) . . . . ?
Sn1 N2 C6 C5 5.7(3) . . . . ?
Sn1 N2 C6 C7 -168.39(16) . . . . ?
Sn1 N2 C8 C9 86.9(2) . . . . ?
Sn1 N2 C8 C13 -89.4(2) . . . . ?
F10 C43 C38 C39 -176.9(2) . . . . ?
F10 C43 C38 B1 2.1(3) . . . . ?
F10 C43 C42 F9 -1.7(4) . . . . ?
F10 C43 C42 C41 178.5(2) . . . . ?
F6 C39 C40 F7 1.9(4) . . . . ?
F6 C39 C40 C41 -177.1(2) . . . . ?
F15 C45 C46 F14 0.2(4) . . . . ?
F15 C45 C46 C47 -179.6(3) . . . . ?
F1 C33 C34 F2 1.5(4) . . . . ?
F1 C33 C34 C35 -179.5(3) . . . . ?
F11 C49 C48 F12 3.2(5) . . . . ?
F11 C49 C48 C47 -177.2(3) . . . . ?
F5 C37 C36 F4 -0.2(4) . . . . ?
F5 C37 C36 C35 -179.9(3) . . . . ?
F9 C42 C41 F8 -0.2(4) . . . . ?
F9 C42 C41 C40 179.7(2) . . . . ?
F8 C41 C40 F7 1.7(4) . . . . ?
F8 C41 C40 C39 -179.3(2) . . . . ?
N1 C4 C5 C6 -56.0(2) . . . . ?
N1 C4 C5 C1 70.2(2) . . . . ?
N1 C20 C21 C22 -171.5(2) . . . . ?
N1 C20 C21 C30 7.3(3) . . . . ?
N1 C20 C25 C27 -10.7(3) . . . . ?
N1 C20 C25 C24 171.3(2) . . . . ?
F14 C46 C47 F13 -1.2(5) . . . . ?
F14 C46 C47 C48 -179.8(3) . . . . ?
N2 C8 C13 C15 -4.9(3) . . . . ?
N2 C8 C13 C12 177.4(2) . . . . ?
F3 C35 C36 F4 -0.3(5) . . . . ?
F3 C35 C36 C37 179.5(3) . . . . ?
F2 C34 C35 F3 -1.2(5) . . . . ?
F2 C34 C35 C36 178.4(3) . . . . ?
C4 N1 C20 C21 -78.0(3) . . . . ?
C4 N1 C20 C25 107.6(2) . . . . ?
C4 C5 C6 N2 53.2(3) . . . . ?
C4 C5 C6 C7 -132.3(2) . . . . ?
C4 C5 C1 P1 -66.8(2) . . . . ?
C4 C5 C1 O1 113.31(18) . . . . ?
C44 C45 C46 F14 179.8(2) . . . . ?
C44 C45 C46 C47 0.0(5) . . . . ?
C44 C49 C48 F12 -176.7(3) . . . . ?
C44 C49 C48 C47 2.9(5) . . . . ?
C6 N2 C8 C9 -80.3(3) . . . . ?
C6 N2 C8 C13 103.3(3) . . . . ?
C6 C5 C1 P1 63.5(2) . . . . ?
C6 C5 C1 O1 -116.42(18) . . . . ?
C1 O1 B1 C44 -162.70(19) . . . . ?
C1 O1 B1 C32 86.0(3) . . . . ?
C1 O1 B1 C38 -41.5(3) . . . . ?
C1 C5 C6 N2 -72.8(2) . . . . ?
C1 C5 C6 C7 101.7(2) . . . . ?
C3 C4 C5 C6 127.13(19) . . . . ?
C3 C4 C5 C1 -106.6(2) . . . . ?
C32 C33 C34 F2 -178.3(3) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
C32 C37 C36 F4 -179.5(3) . . . . ?
C32 C37 C36 C35 0.8(5) . . . . ?
C20 N1 C4 C5 -175.08(18) . . . . ?
C20 N1 C4 C3 1.5(3) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C20 C21 C30 C29 116.8(3) . . . . ?
C20 C21 C30 C31 -120.3(3) . . . . ?
C20 C25 C24 C23 0.8(4) . . . . ?
F12 C48 C47 F13 -0.4(6) . . . . ?
F12 C48 C47 C46 178.3(3) . . . . ?
C9 C8 C13 C15 178.8(2) . . . . ?
C9 C8 C13 C12 1.2(4) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C27 C25 C24 C23 -177.2(3) . . . . ?
C21 C20 C25 C27 175.0(2) . . . . ?
C21 C20 C25 C24 -3.0(4) . . . . ?
C21 C22 C23 C24 -2.0(4) . . . . ?
C43 C38 C39 F6 175.1(2) . . . . ?
C43 C38 C39 C40 -2.9(3) . . . . ?
C43 C38 B1 O1 -61.1(3) . . . . ?
C43 C38 B1 C44 53.4(3) . . . . ?
C43 C38 B1 C32 172.4(2) . . . . ?
C43 C42 C41 F8 179.6(2) . . . . ?
C43 C42 C41 C40 -0.5(4) . . . . ?
C45 C44 C49 F11 177.4(2) . . . . ?
C45 C44 C49 C48 -2.7(4) . . . . ?
C45 C44 B1 O1 137.0(2) . . . . ?
C45 C44 B1 C32 -106.4(3) . . . . ?
C45 C44 B1 C38 17.7(3) . . . . ?
C45 C46 C47 F13 178.6(3) . . . . ?
C45 C46 C47 C48 -0.1(5) . . . . ?
C38 C43 C42 F9 178.1(2) . . . . ?
C38 C43 C42 C41 -1.7(4) . . . . ?
C38 C39 C40 F7 -180.0(2) . . . . ?
C38 C39 C40 C41 1.0(4) . . . . ?
C39 C38 B1 O1 117.8(2) . . . . ?
C39 C38 B1 C44 -127.7(2) . . . . ?
C39 C38 B1 C32 -8.7(3) . . . . ?
C25 C20 C21 C22 2.6(3) . . . . ?
C25 C20 C21 C30 -178.7(2) . . . . ?
C25 C24 C23 C22 1.6(4) . . . . ?
C33 C32 B1 O1 -2.5(3) . . . . ?
C33 C32 B1 C44 -112.5(3) . . . . ?
C33 C32 B1 C38 123.5(3) . . . . ?
C33 C32 C37 F5 -179.9(2) . . . . ?
C33 C32 C37 C36 -0.6(4) . . . . ?
C33 C34 C35 F3 179.8(3) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C8 N2 C6 C5 172.29(19) . . . . ?
C8 N2 C6 C7 -1.7(3) . . . . ?
C8 C9 C10 C11 -1.9(4) . . . . ?
C8 C9 C18 C17 -111.5(3) . . . . ?
C8 C9 C18 C19 123.8(3) . . . . ?
C8 C13 C15 C14 135.5(3) . . . . ?
C8 C13 C15 C16 -101.2(3) . . . . ?
C8 C13 C12 C11 -1.8(4) . . . . ?
C10 C9 C8 N2 -175.6(2) . . . . ?
C10 C9 C8 C13 0.6(3) . . . . ?
C10 C9 C18 C17 68.5(3) . . . . ?
C10 C9 C18 C19 -56.1(3) . . . . ?
C22 C21 C30 C29 -64.5(3) . . . . ?
C22 C21 C30 C31 58.4(3) . . . . ?
C13 C12 C11 C10 0.6(4) . . . . ?
C30 C21 C22 C23 -178.9(3) . . . . ?
C49 C44 C45 F15 -179.1(2) . . . . ?
C49 C44 C45 C46 1.3(4) . . . . ?
C49 C44 B1 O1 -46.1(3) . . . . ?
C49 C44 B1 C32 70.6(3) . . . . ?
C49 C44 B1 C38 -165.4(2) . . . . ?
C49 C48 C47 F13 -179.9(3) . . . . ?
C49 C48 C47 C46 -1.3(5) . . . . ?
C15 C13 C12 C11 -179.5(3) . . . . ?
C12 C13 C15 C14 -46.9(4) . . . . ?
C12 C13 C15 C16 76.4(3) . . . . ?
C42 C43 C38 C39 3.3(4) . . . . ?
C42 C43 C38 B1 -177.7(2) . . . . ?
C42 C41 C40 F7 -178.2(2) . . . . ?
C42 C41 C40 C39 0.8(4) . . . . ?
C26 C27 C25 C20 -117.8(3) . . . . ?
C26 C27 C25 C24 60.2(3) . . . . ?
B1 O1 C1 P1 10.1(3) . . . . ?
B1 O1 C1 C5 -170.04(19) . . . . ?
B1 C44 C45 F15 -2.1(4) . . . . ?
B1 C44 C45 C46 178.4(2) . . . . ?
B1 C44 C49 F11 0.0(4) . . . . ?
B1 C44 C49 C48 179.9(3) . . . . ?
B1 C32 C33 F1 -5.6(4) . . . . ?
B1 C32 C33 C34 174.1(3) . . . . ?
B1 C32 C37 F5 5.3(4) . . . . ?
B1 C32 C37 C36 -175.4(3) . . . . ?
B1 C38 C39 F6 -3.9(4) . . . . ?
B1 C38 C39 C40 178.1(2) . . . . ?
C37 C32 C33 F1 -179.9(2) . . . . ?
C37 C32 C33 C34 -0.1(4) . . . . ?
C37 C32 B1 O1 171.6(2) . . . . ?
C37 C32 B1 C44 61.5(3) . . . . ?
C37 C32 B1 C38 -62.5(3) . . . . ?
C28 C27 C25 C20 117.8(3) . . . . ?
C28 C27 C25 C24 -64.3(3) . . . . ?
C18 C9 C8 N2 4.5(3) . . . . ?
C18 C9 C8 C13 -179.3(2) . . . . ?
C18 C9 C10 C11 178.0(2) . . . . ?
C34 C35 C36 F4 -179.9(3) . . . . ?
C34 C35 C36 C37 -0.2(5) . . . . ?
C52 C53 C54 C55 -0.9(6) . . . . ?
C56 C55 C54 C53 1.4(6) . . . . ?
C53 C52 C51 C56 1.7(4) . . . . ?
C53 C52 C51 C50 -179.9(3) . . . . ?
C55 C56 C51 C52 -1.3(4) . . . . ?
C55 C56 C51 C50 -179.7(3) . . . . ?
C51 C52 C53 C54 -0.6(5) . . . . ?
C51 C56 C55 C54 -0.2(5) . . . . ?
C2 C1A C1B C1C -177.3(4) . . . . ?
C2 C1A C1F C1E 176.8(4) . . . . ?
C1A C1B C1C C1D 0.0(6) . . . . ?
C1B C1A C1F C1E -1.8(5) . . . . ?
C1B C1C C1D C1E -0.8(6) . . . . ?
C1C C1D C1E C1F 0.3(6) . . . . ?
C1D C1E C1F C1A 1.0(6) . . . . ?
C1F C1A C1B C1C 1.2(5) . . . . ?
C101 C102 C103 C104 -3.5(16) . . . . ?
C102 C101 C100 C105 -3(3) . . . . ?
C102 C103 C104 C105 14(3) . . . . ?
C103 C104 C105 C100 -21(3) . . . . ?
C104 C105 C100 C101 14(3) . . . . ?
C100 C101 C102 C103 -1.9(19) . . . . ?
C107 C108 C109 C110 0.0(16) . . . . ?
C108 C107 C106 C111 8(2) . . . . ?
C108 C109 C110 C111 -3(2) . . . . ?
C109 C110 C111 C106 8(3) . . . . ?
C110 C111 C106 C107 -10(3) . . . . ?
C106 C107 C108 C109 -2.8(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_f1
_database_code_depnum_ccdc_archive 'CCDC 2264168'
loop_
_audit_author_name
_audit_author_address
'Yile Wu'
;Ningbo University
China
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H73 Al F15 N2 O9 P Sn'
_chemical_formula_sum            'C68 H73 Al F15 N2 O9 P Sn'
_chemical_formula_weight         1523.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7892(4)
_cell_length_b                   21.2487(6)
_cell_length_c                   27.5926(9)
_cell_angle_alpha                84.417(2)
_cell_angle_beta                 81.544(2)
_cell_angle_gamma                89.324(2)
_cell_volume                     7381.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9199
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      70.18
_cell_measurement_theta_min      4.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.870
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            305899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.089
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23718
_reflns_number_total             26036
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.493
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1783
_refine_ls_number_reflns         26036
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.091
_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)+(0.0466P)²+13.3707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C54, C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Ternary CH refined with riding coordinates:
 C33(H33), C38(H38), C02P(H02P), C7(H7), C19(H19), C034(H034), C03D(H03D),
 C03J(H03K), C28(H28), C42(H42), C03Y(H03Y), C16(H16), C04A(H04C), C04G(H04I),
 C36(H36), C46(H46), C04S(H04S), C04X(H04X), C04Z(H04Z), C055(H055)
3.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C045(H04A,H04B)
3.c Aromatic/amide H refined with riding coordinates:
 C023(H023), C3(H3), C03N(H03O), C12(H12), C11(H11), C046(H046), C22(H22),
 C049(H049), C04B(H04D), C04F(H04H), C24(H24), C23(H23), C04Q(H04Q), C13(H13)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C039(H03A,H03B,H03C), C03F(H03E,H03F,H03G), C03I(H03H,H03I,
 H03J), C03K(H03L,H03M,H03N), C6(H6A,H6B,H6C), C18(H18A,H18B,H18C), C5(H5A,H5B,
 H5C), C03Z(H03P,H03Q,H03R), C29(H29A,H29B,H29C), C43(H43A,H43B,H43C),
 C04E(H04E,H04F,H04G), C47(H47A,H47B,H47C), C04J(H04J,H04K,H04L), C44(H44A,H44B,
 H44C), C15(H15A,H15B,H15C), C8(H8A,H8B,H8C), C04R(H04Y,H,HA), C04T(H04M,H04N,
 H04O), C04U(H04P,H04R,H04T), C20(H20A,H20B,H20C), C04W(H04U,H04V,H04W),
 C27(H27A,H27B,H27C), C050(H05A,H05B,H05C), C17(H17A,H17B,H17C), C053(H05D,H05E,
 H05F), C054(H05G,H05H,H05I), C37(H37A,H37B,H37C), C058(H05J,H05K,H05L),
 C35(H35A,H35B,H35C), C05B(H05M,H05N,H05O), C05C(H05P,H05Q,H05R), C45(H45A,H45B,
 H45C), C05E(H05Y,HB,HC), C05F(H05S,H05T,H05U), C05H(H05V,H05W,H05X)
;
_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
Sn2 Sn 0.71980(2) -0.02201(2) 0.33815(2) 0.02186(6) Uani 1 1 d . . . . .
Sn1 Sn -0.11180(2) 0.47662(2) 0.34083(2) 0.02194(6) Uani 1 1 d . . . . .
P1 P -0.00753(6) 0.67627(4) 0.17936(3) 0.02627(17) Uani 1 1 d . . . . .
P2 P 0.71332(7) 0.17850(4) 0.17653(3) 0.03131(19) Uani 1 1 d . . . . .
Al2 Al 0.13266(7) 0.61062(4) 0.29467(3) 0.02340(19) Uani 1 1 d . . . . .
Al1 Al 0.50416(7) 0.11307(4) 0.29198(3) 0.02471(19) Uani 1 1 d . . . . .
F11 F 0.21976(18) 0.51887(10) 0.21880(7) 0.0398(5) Uani 1 1 d . . . . .
F008 F 0.46439(17) 0.01725(10) 0.21896(7) 0.0395(5) Uani 1 1 d . . . . .
F6 F 0.09238(16) 0.75107(10) 0.26242(9) 0.0423(5) Uani 1 1 d . . . . .
F15 F 0.19615(18) 0.52413(11) 0.39059(7) 0.0422(5) Uani 1 1 d . . . . .
F14 F 0.30243(17) 0.41462(11) 0.39623(8) 0.0424(5) Uani 1 1 d . . . . .
F00C F 0.38183(18) 0.03218(11) 0.38974(7) 0.0440(5) Uani 1 1 d . . . . .
O11 O 0.83230(17) 0.00079(10) 0.26834(8) 0.0274(5) Uani 1 1 d . . . . .
F00E F 0.56129(17) 0.25319(10) 0.25831(9) 0.0457(5) Uani 1 1 d . . . . .
F00F F 0.27131(17) -0.07577(11) 0.39902(8) 0.0454(5) Uani 1 1 d . . . . .
F00G F 0.35846(19) -0.09199(11) 0.22911(8) 0.0472(5) Uani 1 1 d . . . . .
F5 F 0.26596(16) 0.68330(13) 0.35494(8) 0.0518(6) Uani 1 1 d . . . . .
F3 F 0.0088(2) 0.77531(10) 0.46541(8) 0.0483(6) Uani 1 1 d . . . . .
O2 O -0.18187(17) 0.50099(10) 0.27157(8) 0.0273(5) Uani 1 1 d . . . . .
F12 F 0.3221(2) 0.40819(11) 0.22533(8) 0.0501(6) Uani 1 1 d . . . . .
F00L F 0.68964(15) 0.13423(11) 0.35948(9) 0.0438(5) Uani 1 1 d . . . . .
F10 F 0.36947(16) 0.60518(10) 0.22961(8) 0.0432(5) Uani 1 1 d . . . . .
F00N F 0.25675(17) -0.13823(10) 0.31913(9) 0.0482(6) Uani 1 1 d . . . . .
F00O F 0.31051(16) 0.10759(10) 0.22600(8) 0.0424(5) Uani 1 1 d . . . . .
O10 O 0.63466(17) 0.09445(11) 0.26440(8) 0.0286(5) Uani 1 1 d . . . . .
F2 F -0.14335(18) 0.70568(12) 0.43612(9) 0.0511(6) Uani 1 1 d . . . . .
F13 F 0.36853(18) 0.35652(10) 0.31398(9) 0.0479(6) Uani 1 1 d . . . . .
F00S F 0.33056(17) 0.18382(13) 0.35379(9) 0.0536(6) Uani 1 1 d . . . . .
F1 F -0.09353(15) 0.62981(11) 0.36452(8) 0.0414(5) Uani 1 1 d . . . . .
O1 O 0.01896(17) 0.59331(10) 0.26757(8) 0.0259(5) Uani 1 1 d . . . . .
F00V F 0.5141(2) 0.27346(10) 0.46525(8) 0.0504(6) Uani 1 1 d . . . . .
F00W F 0.68932(19) 0.20753(13) 0.43322(10) 0.0560(6) Uani 1 1 d . . . . .
O7 O 0.1323(2) 0.75961(11) 0.09567(8) 0.0343(5) Uani 1 1 d . . . . .
O12 O 0.9449(2) 0.02361(12) 0.19896(9) 0.0400(6) Uani 1 1 d . . . . .
F7 F 0.2006(2) 0.83735(10) 0.19731(11) 0.0597(7) Uani 1 1 d . . . . .
N1 N -0.2741(2) 0.46636(12) 0.37486(10) 0.0241(5) Uani 1 1 d . . . . .
F4 F 0.2148(2) 0.76205(13) 0.42552(9) 0.0594(7) Uani 1 1 d . . . . .
F012 F 0.4976(2) 0.33780(11) 0.18995(12) 0.0668(8) Uani 1 1 d . . . . .
O3 O -0.2365(2) 0.51654(12) 0.19842(9) 0.0386(6) Uani 1 1 d . . . . .
F014 F 0.3329(2) 0.25950(13) 0.42636(9) 0.0600(7) Uani 1 1 d . . . . .
F9 F 0.47501(19) 0.69248(15) 0.16649(11) 0.0694(8) Uani 1 1 d . . . . .
F8 F 0.3919(2) 0.80846(14) 0.14868(11) 0.0732(8) Uani 1 1 d . . . . .
O4 O -0.2836(2) 0.66012(13) 0.18641(9) 0.0413(6) Uani 1 1 d . . . . .
O9 O 0.2571(2) 0.51843(13) 0.09133(10) 0.0451(6) Uani 1 1 d . . . . .
N4 N 0.8609(2) -0.03303(12) 0.37249(9) 0.0243(5) Uani 1 1 d . . . . .
O5 O -0.21467(19) 0.66896(16) 0.10685(9) 0.0482(7) Uani 1 1 d . . . . .
F01B F 0.3391(2) 0.30835(14) 0.14063(11) 0.0751(9) Uani 1 1 d . . . . .
F01C F 0.2465(2) 0.19306(14) 0.15985(11) 0.0679(8) Uani 1 1 d . . . . .
O6 O 0.0928(3) 0.68160(12) 0.05227(9) 0.0482(7) Uani 1 1 d . . . . .
O14 O 0.9632(2) 0.18092(15) 0.10653(9) 0.0472(7) Uani 1 1 d . . . . .
O16 O 0.6244(2) 0.24880(13) 0.08223(10) 0.0482(7) Uani 1 1 d . . . . .
N2 N -0.1223(2) 0.37938(12) 0.32492(10) 0.0276(6) Uani 1 1 d . . . . .
N3 N 0.7397(2) -0.12030(12) 0.32446(10) 0.0264(6) Uani 1 1 d . . . . .
O13 O 0.9861(3) 0.16930(16) 0.18506(10) 0.0568(8) Uani 1 1 d . . . . .
O8 O 0.3143(2) 0.61708(14) 0.09736(13) 0.0610(9) Uani 1 1 d . . . . .
C59 C 0.2279(3) 0.49496(17) 0.34749(12) 0.0307(8) Uani 1 1 d . U . . .
O15 O 0.7139(3) 0.16733(14) 0.05146(10) 0.0562(8) Uani 1 1 d . . . . .
C2 C -0.3410(2) 0.42074(15) 0.36848(12) 0.0275(7) Uani 1 1 d . . . . .
C54 C 0.2029(3) 0.52673(16) 0.30427(12) 0.0283(7) Uani 1 1 d . U . . .
C01O C 0.5102(3) 0.15672(15) 0.35277(12) 0.0269(7) Uani 1 1 d . . . . .
C01P C 0.8572(2) 0.03430(15) 0.22896(12) 0.0245(6) Uani 1 1 d . . . . .
C01Q C 0.4194(3) -0.00456(17) 0.26472(12) 0.0318(7) Uani 1 1 d . . . . .
C01R C 0.3643(3) -0.06090(17) 0.26872(13) 0.0329(7) Uani 1 1 d . . . . .
C01S C 0.5981(3) 0.16397(16) 0.37528(13) 0.0289(7) Uani 1 1 d . . . . .
C58 C 0.2807(3) 0.44089(18) 0.35228(13) 0.0338(8) Uani 1 1 d . . . . .
C01U C 0.9314(2) -0.07961(15) 0.36699(12) 0.0273(7) Uani 1 1 d . . . . .
C01V C 0.3214(3) -0.05254(18) 0.35414(13) 0.0339(8) Uani 1 1 d . . . . .
C01W C 0.4834(3) 0.23582(16) 0.23401(14) 0.0323(7) Uani 1 1 d . . . . .
C01X C 0.4288(2) 0.02980(15) 0.30356(12) 0.0269(7) Uani 1 1 d . . . . .
C49 C 0.1879(3) 0.73395(16) 0.23841(13) 0.0300(7) Uani 1 1 d . . . . .
C32 C -0.0238(2) 0.60943(14) 0.22849(11) 0.0224(6) Uani 1 1 d . . . . .
C56 C 0.2907(3) 0.43715(18) 0.26595(13) 0.0355(8) Uani 1 1 d . . . . .
C021 C 0.4419(2) 0.17545(15) 0.24441(12) 0.0261(7) Uani 1 1 d . . . . .
C022 C 0.6013(3) 0.20200(17) 0.41305(13) 0.0339(8) Uani 1 1 d . . . . .
C023 C 0.9198(3) -0.13166(15) 0.34046(13) 0.0304(7) Uani 1 1 d . . . . .
H023 H 0.982022 -0.155668 0.332610 0.036 Uiso 1 1 calc R U . . .
C31 C -0.1064(2) 0.58332(15) 0.21090(12) 0.0248(6) Uani 1 1 d . . . . .
C55 C 0.2370(3) 0.49383(16) 0.26416(12) 0.0312(7) Uani 1 1 d . . . . .
C026 C 0.7995(3) 0.08684(15) 0.20934(12) 0.0262(7) Uani 1 1 d . . . . .
C4 C -0.2118(3) 0.34788(15) 0.32404(13) 0.0304(7) Uani 1 1 d . . . . .
O17 O 0.4718(3) 0.10523(19) 0.08445(14) 0.0764(11) Uani 1 1 d . . . . .
C33 C -0.1083(3) 0.62188(16) 0.16207(12) 0.0269(7) Uani 1 1 d . . . . .
H33 H -0.078385 0.597987 0.133732 0.032 Uiso 1 1 calc R U . . .
C02A C 0.7031(2) 0.11143(15) 0.22614(11) 0.0244(6) Uani 1 1 d . . . . .
C60 C 0.0886(3) 0.65402(15) 0.35574(12) 0.0260(7) Uani 1 1 d . . . . .
C02C C 0.4226(3) 0.18940(18) 0.37243(13) 0.0346(8) Uani 1 1 d . . . . .
C02D C 0.9408(3) 0.06639(16) 0.38905(13) 0.0316(7) Uani 1 1 d . . . . .
C61 C 0.1628(3) 0.68831(17) 0.37399(12) 0.0322(7) Uani 1 1 d . . . . .
C38 C 0.1150(3) 0.65770(15) 0.13696(12) 0.0272(7) Uani 1 1 d . . . . .
H38 H 0.176909 0.671121 0.151839 0.033 Uiso 1 1 calc R U . . .
C02G C 0.8751(3) 0.01431(16) 0.40539(12) 0.0290(7) Uani 1 1 d . . . . .
C65 C -0.0136(3) 0.66110(16) 0.37880(12) 0.0278(7) Uani 1 1 d . . . . .
C02I C 0.3771(3) 0.00276(17) 0.34789(12) 0.0321(8) Uani 1 1 d . . . . .
C26 C -0.0218(3) 0.34809(15) 0.31348(13) 0.0297(7) Uani 1 1 d . . . . .
C39 C 0.1324(3) 0.58872(15) 0.12679(13) 0.0300(7) Uani 1 1 d . . . . .
H39A H 0.116754 0.561160 0.158040 0.036 Uiso 1 1 calc R U . . .
H39B H 0.083290 0.577172 0.104485 0.036 Uiso 1 1 calc R U . . .
C02L C 0.3607(3) 0.16445(16) 0.21842(13) 0.0310(7) Uani 1 1 d . . . . .
C63 C 0.0351(3) 0.73503(16) 0.43072(12) 0.0338(8) Uani 1 1 d . . . . .
C9 C -0.3086(3) 0.51225(16) 0.40915(12) 0.0292(7) Uani 1 1 d . . . . .
O18 O 0.5320(3) 0.00550(16) 0.09582(11) 0.0619(9) Uani 1 1 d . . . . .
C02P C 0.6225(3) 0.15423(17) 0.13418(13) 0.0341(8) Uani 1 1 d . . . . .
H02P H 0.549757 0.169139 0.146306 0.041 Uiso 1 1 calc R U . . .
C64 C -0.0419(3) 0.70023(16) 0.41553(13) 0.0315(7) Uani 1 1 d . . . . .
C02R C 0.8298(3) -0.15298(15) 0.32408(12) 0.0282(7) Uani 1 1 d . . . . .
C7 C -0.3913(3) 0.57927(16) 0.34245(13) 0.0329(8) Uani 1 1 d . . . . .
H7 H -0.373460 0.540608 0.324973 0.039 Uiso 1 1 calc R U . . .
C02T C 0.6458(3) -0.15118(14) 0.31426(13) 0.0279(7) Uani 1 1 d . . . . .
C40 C 0.2447(3) 0.57805(18) 0.10361(13) 0.0353(8) Uani 1 1 d . . . . .
C02V C 0.5690(3) -0.17251(17) 0.35428(14) 0.0346(8) Uani 1 1 d . . . . .
C02W C 0.3137(3) -0.08489(17) 0.31423(14) 0.0359(8) Uani 1 1 d . . . . .
C48 C 0.2234(2) 0.67295(15) 0.24816(11) 0.0258(7) Uani 1 1 d . . . . .
C3 C -0.3119(3) 0.36988(16) 0.34102(13) 0.0306(7) Uani 1 1 d . . . . .
H3 H -0.368932 0.346916 0.332719 0.037 Uiso 1 1 calc R U . . .
C02Z C 0.6334(3) -0.15905(16) 0.26566(14) 0.0337(8) Uani 1 1 d . . . . .
C57 C 0.3140(3) 0.41104(17) 0.31084(14) 0.0356(8) Uani 1 1 d . . . . .
C19 C -0.0112(3) 0.33492(18) 0.40581(14) 0.0377(8) Uani 1 1 d . . . . .
H19 H -0.039006 0.379115 0.405515 0.045 Uiso 1 1 calc R U . . .
C62 C 0.1386(3) 0.72882(17) 0.41000(13) 0.0357(8) Uani 1 1 d . . . . .
C34 C -0.2119(3) 0.65166(17) 0.15479(12) 0.0312(7) Uani 1 1 d . . . . .
C034 C 1.0018(3) 0.07655(17) 0.33757(14) 0.0344(8) Uani 1 1 d . . . . .
H034 H 0.994017 0.037699 0.320647 0.041 Uiso 1 1 calc R U . . .
C1 C -0.4537(3) 0.42219(18) 0.39369(15) 0.0388(8) Uani 1 1 d . . . . .
H1A H -0.454526 0.421213 0.429325 0.058 Uiso 1 1 calc R U . . .
H1B H -0.491835 0.385327 0.386419 0.058 Uiso 1 1 calc R U . . .
H1C H -0.487888 0.460953 0.381719 0.058 Uiso 1 1 calc R U . . .
C21 C 0.0313(3) 0.32467(16) 0.35302(14) 0.0348(8) Uani 1 1 d . . . . .
C037 C 0.5125(3) 0.23483(16) 0.42977(12) 0.0352(8) Uani 1 1 d . . . . .
C038 C 0.4213(3) 0.22842(18) 0.40948(13) 0.0375(8) Uani 1 1 d . . . . .
C039 C 1.0282(3) -0.07899(18) 0.39233(15) 0.0385(8) Uani 1 1 d . . . . .
H03A H 1.069492 -0.117443 0.386734 0.058 Uiso 1 1 calc R U . . .
H03B H 1.006518 -0.077289 0.427749 0.058 Uiso 1 1 calc R U . . .
H03C H 1.071557 -0.041821 0.378947 0.058 Uiso 1 1 calc R U . . .
C41 C 0.1129(3) 0.69959(15) 0.08949(12) 0.0286(7) Uani 1 1 d . . . . .
C30 C -0.1766(2) 0.53118(15) 0.23047(12) 0.0247(6) Uani 1 1 d . . . . .
C50 C 0.2410(3) 0.77915(17) 0.20575(15) 0.0400(9) Uani 1 1 d . . . . .
C03D C 0.5796(3) -0.16113(18) 0.40678(14) 0.0380(8) Uani 1 1 d . . . . .
H03D H 0.609097 -0.117513 0.405444 0.046 Uiso 1 1 calc R U . . .
C10 C -0.3629(3) 0.56681(17) 0.39365(13) 0.0315(7) Uani 1 1 d . . . . .
C03F C 0.8349(3) -0.21923(16) 0.30806(16) 0.0409(9) Uani 1 1 d . . . . .
H03E H 0.905183 -0.237015 0.310454 0.061 Uiso 1 1 calc R U . . .
H03F H 0.821323 -0.217776 0.273919 0.061 Uiso 1 1 calc R U . . .
H03G H 0.781353 -0.245799 0.329425 0.061 Uiso 1 1 calc R U . . .
C03G C 0.3261(3) 0.2074(2) 0.18401(14) 0.0422(9) Uani 1 1 d . . . . .
C53 C 0.3223(3) 0.66194(17) 0.22294(13) 0.0318(7) Uani 1 1 d . . . . .
C03I C 0.6683(3) -0.06964(19) 0.19981(15) 0.0447(9) Uani 1 1 d . . . . .
H03H H 0.603027 -0.077977 0.186847 0.067 Uiso 1 1 calc R U . . .
H03I H 0.720809 -0.050600 0.173092 0.067 Uiso 1 1 calc R U . . .
H03J H 0.653517 -0.040550 0.225418 0.067 Uiso 1 1 calc R U . . .
C03J C 0.8319(3) 0.12614(16) 0.16060(12) 0.0301(7) Uani 1 1 d . . . . .
H03K H 0.824312 0.101913 0.132003 0.036 Uiso 1 1 calc R U . . .
C03K C 0.6574(3) -0.2059(2) 0.42912(17) 0.0512(11) Uani 1 1 d . . . . .
H03L H 0.664262 -0.194846 0.462165 0.077 Uiso 1 1 calc R U . . .
H03M H 0.726551 -0.202297 0.408330 0.077 Uiso 1 1 calc R U . . .
H03N H 0.631522 -0.249479 0.431228 0.077 Uiso 1 1 calc R U . . .
C25 C 0.0206(3) 0.34233(16) 0.26416(14) 0.0356(8) Uani 1 1 d . . . . .
C52 C 0.3790(3) 0.7059(2) 0.18963(14) 0.0434(9) Uani 1 1 d . . . . .
C03N C 0.4819(3) -0.20544(18) 0.34404(16) 0.0415(9) Uani 1 1 d . . . . .
H03O H 0.429445 -0.220928 0.370394 0.050 Uiso 1 1 calc R U . . .
C6 C -0.3280(3) 0.63472(19) 0.31303(15) 0.0440(9) Uani 1 1 d . . . . .
H6A H -0.344888 0.673396 0.329210 0.066 Uiso 1 1 calc R U . . .
H6B H -0.346252 0.640339 0.279611 0.066 Uiso 1 1 calc R U . . .
H6C H -0.252218 0.625895 0.311436 0.066 Uiso 1 1 calc R U . . .
C28 C -0.0292(3) 0.37343(17) 0.22157(14) 0.0391(8) Uani 1 1 d . . . . .
H28 H -0.103541 0.384794 0.234503 0.047 Uiso 1 1 calc R U . . .
C18 C -0.1037(3) 0.2911(2) 0.42804(18) 0.0533(11) Uani 1 1 d . . . . .
H18A H -0.162015 0.298498 0.408810 0.080 Uiso 1 1 calc R U . . .
H18B H -0.127449 0.299873 0.462133 0.080 Uiso 1 1 calc R U . . .
H18C H -0.080751 0.247018 0.427414 0.080 Uiso 1 1 calc R U . . .
C12 C -0.3631(4) 0.6023(2) 0.47430(16) 0.0568(12) Uani 1 1 d . . . . .
H12 H -0.381419 0.633401 0.496565 0.068 Uiso 1 1 calc R U . . .
C51 C 0.3378(3) 0.7650(2) 0.18080(15) 0.0446(10) Uani 1 1 d . . . . .
C42 C 0.1178(3) 0.80716(17) 0.05495(14) 0.0407(9) Uani 1 1 d . . . . .
H42 H 0.139780 0.789440 0.022743 0.049 Uiso 1 1 calc R U . . .
C03U C 0.3723(3) 0.2659(2) 0.17444(16) 0.0469(10) Uani 1 1 d . . . . .
C03V C 0.9354(3) 0.16050(17) 0.15339(13) 0.0329(8) Uani 1 1 d . . . . .
C5 C -0.2059(3) 0.28289(17) 0.30624(17) 0.0438(9) Uani 1 1 d . . . . .
H5A H -0.169170 0.254241 0.328103 0.066 Uiso 1 1 calc R U . . .
H5B H -0.167150 0.285176 0.272724 0.066 Uiso 1 1 calc R U . . .
H5C H -0.277570 0.267006 0.306325 0.066 Uiso 1 1 calc R U . . .
C03X C 0.8185(3) 0.0066(2) 0.45308(13) 0.0403(9) Uani 1 1 d . . . . .
C03Y C 0.7113(3) -0.13154(17) 0.22167(13) 0.0359(8) Uani 1 1 d . . . . .
H03Y H 0.778578 -0.121839 0.233914 0.043 Uiso 1 1 calc R U . . .
C03Z C 0.9576(3) 0.13258(19) 0.30780(15) 0.0444(9) Uani 1 1 d . . . . .
H03P H 0.965566 0.171354 0.323465 0.067 Uiso 1 1 calc R U . . .
H03Q H 0.882512 0.125276 0.306624 0.067 Uiso 1 1 calc R U . . .
H03R H 0.996322 0.136978 0.274256 0.067 Uiso 1 1 calc R U . . .
C16 C -0.2281(3) 0.4428(2) 0.47525(14) 0.0495(10) Uani 1 1 d . . . . .
H16 H -0.213974 0.415555 0.447446 0.059 Uiso 1 1 calc R U . . .
C11 C -0.3897(3) 0.6112(2) 0.42706(15) 0.0449(9) Uani 1 1 d . . . . .
H11 H -0.426795 0.648235 0.417500 0.054 Uiso 1 1 calc R U . . .
C042 C 0.6589(3) 0.18984(18) 0.08425(13) 0.0369(8) Uani 1 1 d . . . . .
C29 C 0.0292(3) 0.43436(19) 0.20036(16) 0.0468(10) Uani 1 1 d . . . . .
H29A H 0.030987 0.462126 0.226578 0.070 Uiso 1 1 calc R U . . .
H29B H -0.007431 0.455759 0.174625 0.070 Uiso 1 1 calc R U . . .
H29C H 0.101625 0.424347 0.186228 0.070 Uiso 1 1 calc R U . . .
C044 C 0.4516(3) 0.28044(17) 0.19938(16) 0.0423(9) Uani 1 1 d . . . . .
C045 C 0.6164(3) 0.08393(19) 0.12946(15) 0.0434(9) Uani 1 1 d . . . . .
H04A H 0.685342 0.069449 0.113037 0.052 Uiso 1 1 calc R U . . .
H04B H 0.602630 0.060944 0.162741 0.052 Uiso 1 1 calc R U . . .
C046 C 0.8928(4) 0.1054(2) 0.46857(17) 0.0567(12) Uani 1 1 d . . . . .
H046 H 0.898923 0.136793 0.490270 0.068 Uiso 1 1 calc R U . . .
C22 C 0.1255(3) 0.29115(18) 0.34104(17) 0.0442(10) Uani 1 1 d . . . . .
H22 H 0.162454 0.273987 0.366707 0.053 Uiso 1 1 calc R U . . .
C048 C 0.5315(4) 0.0682(2) 0.10066(16) 0.0518(11) Uani 1 1 d . . . . .
C049 C 0.9480(3) 0.1116(2) 0.42186(16) 0.0453(9) Uani 1 1 d . . . . .
H049 H 0.992207 0.147527 0.411587 0.054 Uiso 1 1 calc R U . . .
C04A C 1.0609(3) 0.2170(2) 0.09169(14) 0.0451(10) Uani 1 1 d . . . . .
H04C H 1.084921 0.232008 0.121486 0.054 Uiso 1 1 calc R U . . .
C04B C 0.5445(3) -0.19219(17) 0.25790(15) 0.0403(9) Uani 1 1 d . . . . .
H04D H 0.534718 -0.198540 0.225254 0.048 Uiso 1 1 calc R U . . .
C14 C -0.2828(3) 0.5025(2) 0.45697(13) 0.0409(9) Uani 1 1 d . . . . .
C43 C 0.0033(4) 0.8252(2) 0.05994(18) 0.0552(11) Uani 1 1 d . . . . .
H43A H -0.039951 0.787271 0.060499 0.083 Uiso 1 1 calc R U . . .
H43B H -0.008521 0.855142 0.031962 0.083 Uiso 1 1 calc R U . . .
H43C H -0.016548 0.844920 0.090625 0.083 Uiso 1 1 calc R U . . .
C04E C 1.1426(4) 0.1744(2) 0.06847(16) 0.0532(11) Uani 1 1 d . . . . .
H04E H 1.121737 0.161969 0.037957 0.080 Uiso 1 1 calc R U . . .
H04F H 1.149099 0.136562 0.091156 0.080 Uiso 1 1 calc R U . . .
H04G H 1.210630 0.196560 0.061018 0.080 Uiso 1 1 calc R U . . .
C04F C 0.4707(3) -0.21583(18) 0.29679(17) 0.0443(9) Uani 1 1 d . . . . .
H04H H 0.411993 -0.239367 0.290825 0.053 Uiso 1 1 calc R U . . .
C04G C 0.7496(3) -0.0507(2) 0.47262(14) 0.0482(10) Uani 1 1 d . . . . .
H04I H 0.751144 -0.078776 0.445463 0.058 Uiso 1 1 calc R U . . .
C24 C 0.1148(3) 0.30860(18) 0.25493(17) 0.0461(10) Uani 1 1 d . . . . .
H24 H 0.144631 0.303424 0.221937 0.055 Uiso 1 1 calc R U . . .
C47 C 0.4297(4) 0.4836(3) 0.10720(19) 0.0618(13) Uani 1 1 d . . . . .
H47A H 0.433100 0.519220 0.126991 0.093 Uiso 1 1 calc R U . . .
H47B H 0.501093 0.473293 0.091923 0.093 Uiso 1 1 calc R U . . .
H47C H 0.398817 0.446798 0.128405 0.093 Uiso 1 1 calc R U . . .
C04J C 1.1206(3) 0.0872(2) 0.33825(18) 0.0502(10) Uani 1 1 d . . . . .
H04J H 1.158263 0.090099 0.304505 0.075 Uiso 1 1 calc R U . . .
H04K H 1.148628 0.051791 0.357861 0.075 Uiso 1 1 calc R U . . .
H04L H 1.130368 0.126638 0.352803 0.075 Uiso 1 1 calc R U . . .
C36 C -0.3145(3) 0.6941(2) 0.09310(15) 0.0518(12) Uani 1 1 d . . . . .
H36 H -0.353304 0.715918 0.120849 0.062 Uiso 1 1 calc R U . . .
C23 C 0.1653(3) 0.28262(19) 0.29330(17) 0.0483(10) Uani 1 1 d . . . . .
H23 H 0.227973 0.258692 0.286414 0.058 Uiso 1 1 calc R U . . .
C44 C 0.1898(4) 0.8604(2) 0.06017(17) 0.0553(11) Uani 1 1 d . . . . .
H44A H 0.167433 0.877654 0.091713 0.083 Uiso 1 1 calc R U . . .
H44B H 0.186717 0.893651 0.033201 0.083 Uiso 1 1 calc R U . . .
H44C H 0.262406 0.844689 0.059003 0.083 Uiso 1 1 calc R U . . .
C46 C 0.3627(4) 0.5012(2) 0.06811(16) 0.0541(12) Uani 1 1 d . . . . .
H46 H 0.395311 0.537605 0.045460 0.065 Uiso 1 1 calc R U . . .
C15 C -0.2997(4) 0.4055(3) 0.51767(17) 0.0652(14) Uani 1 1 d . . . . .
H15A H -0.315233 0.431417 0.545345 0.098 Uiso 1 1 calc R U . . .
H15B H -0.263707 0.366705 0.528243 0.098 Uiso 1 1 calc R U . . .
H15C H -0.365871 0.394568 0.506494 0.098 Uiso 1 1 calc R U . . .
C8 C -0.5102(3) 0.5923(2) 0.34305(18) 0.0504(10) Uani 1 1 d . . . . .
H8A H -0.551027 0.556471 0.361202 0.076 Uiso 1 1 calc R U . . .
H8B H -0.525891 0.597839 0.309192 0.076 Uiso 1 1 calc R U . . .
H8C H -0.529314 0.630769 0.359152 0.076 Uiso 1 1 calc R U . . .
C04Q C 0.8289(4) 0.0540(2) 0.48396(16) 0.0563(12) Uani 1 1 d . . . . .
H04Q H 0.790615 0.050321 0.516343 0.068 Uiso 1 1 calc R U . . .
C04R C -0.4196(4) 0.4912(3) 0.2237(2) 0.0755(17) Uani 1 1 d . . . . .
H04Y H -0.421828 0.513654 0.253223 0.113 Uiso 1 1 calc R U . . .
H H -0.472328 0.457208 0.229890 0.113 Uiso 1 1 calc R U . . .
HA H -0.435133 0.520860 0.196179 0.113 Uiso 1 1 calc R U . . .
C04S C 1.0136(3) -0.0293(2) 0.21209(16) 0.0484(10) Uani 1 1 d . . . . .
H04S H 0.989964 -0.047725 0.246675 0.058 Uiso 1 1 calc R U . . .
C04T C 0.7921(4) -0.0884(3) 0.51557(17) 0.0661(14) Uani 1 1 d . . . . .
H04M H 0.864468 -0.102117 0.504755 0.099 Uiso 1 1 calc R U . . .
H04N H 0.747131 -0.125516 0.526888 0.099 Uiso 1 1 calc R U . . .
H04O H 0.791904 -0.061700 0.542621 0.099 Uiso 1 1 calc R U . . .
C04U C 0.4737(3) -0.1623(3) 0.44112(17) 0.0646(14) Uani 1 1 d . . . . .
H04P H 0.443383 -0.204942 0.444802 0.097 Uiso 1 1 calc R U . . .
H04R H 0.425008 -0.132209 0.427078 0.097 Uiso 1 1 calc R U . . .
H04T H 0.485077 -0.150514 0.473413 0.097 Uiso 1 1 calc R U . . .
C20 C 0.0732(4) 0.3301(3) 0.43977(17) 0.0642(14) Uani 1 1 d . . . . .
H20A H 0.096158 0.286032 0.444535 0.096 Uiso 1 1 calc R U . . .
H20B H 0.043806 0.344413 0.471661 0.096 Uiso 1 1 calc R U . . .
H20C H 0.133821 0.356687 0.424930 0.096 Uiso 1 1 calc R U . . .
C04W C 1.0351(4) 0.2734(2) 0.05786(16) 0.0562(11) Uani 1 1 d . . . . .
H04U H 1.098003 0.300188 0.048214 0.084 Uiso 1 1 calc R U . . .
H04V H 0.978113 0.297800 0.075000 0.084 Uiso 1 1 calc R U . . .
H04W H 1.012352 0.258875 0.028413 0.084 Uiso 1 1 calc R U . . .
C04X C 0.6534(4) 0.2881(2) 0.03562(16) 0.0569(12) Uani 1 1 d . . . . .
H04X H 0.726782 0.276981 0.021011 0.068 Uiso 1 1 calc R U . . .
C27 C -0.0333(5) 0.3301(2) 0.18066(19) 0.0683(14) Uani 1 1 d . . . . .
H27A H 0.038575 0.323061 0.164237 0.103 Uiso 1 1 calc R U . . .
H27B H -0.075841 0.350060 0.156650 0.103 Uiso 1 1 calc R U . . .
H27C H -0.065231 0.289536 0.194917 0.103 Uiso 1 1 calc R U . . .
C04Z C -0.3128(3) 0.4639(2) 0.21122(17) 0.0541(12) Uani 1 1 d . . . . .
H04Z H -0.293950 0.435521 0.239708 0.065 Uiso 1 1 calc R U . . .
C050 C 0.7374(4) -0.1773(2) 0.18181(18) 0.0573(12) Uani 1 1 d . . . . .
H05A H 0.763392 -0.217206 0.196495 0.086 Uiso 1 1 calc R U . . .
H05B H 0.791999 -0.158506 0.155931 0.086 Uiso 1 1 calc R U . . .
H05C H 0.673614 -0.185287 0.167572 0.086 Uiso 1 1 calc R U . . .
C13 C -0.3107(4) 0.5490(2) 0.48885(15) 0.0535(11) Uani 1 1 d . . . . .
H13 H -0.292826 0.543556 0.521225 0.064 Uiso 1 1 calc R U . . .
C17 C -0.1224(4) 0.4578(3) 0.49088(17) 0.0667(15) Uani 1 1 d . . . . .
H17A H -0.075586 0.478405 0.462615 0.100 Uiso 1 1 calc R U . . .
H17B H -0.089723 0.418504 0.502931 0.100 Uiso 1 1 calc R U . . .
H17C H -0.133785 0.486115 0.517153 0.100 Uiso 1 1 calc R U . . .
C053 C 1.1214(4) -0.0030(3) 0.2074(3) 0.100(3) Uani 1 1 d . . . . .
H05D H 1.140544 0.019040 0.174447 0.149 Uiso 1 1 calc R U . . .
H05E H 1.171544 -0.037375 0.212466 0.149 Uiso 1 1 calc R U . . .
H05F H 1.123542 0.026840 0.232180 0.149 Uiso 1 1 calc R U . . .
C054 C 0.6340(4) -0.0306(3) 0.48762(17) 0.0659(14) Uani 1 1 d . . . . .
H05G H 0.631673 0.001648 0.510838 0.099 Uiso 1 1 calc R U . . .
H05H H 0.592348 -0.067463 0.503271 0.099 Uiso 1 1 calc R U . . .
H05I H 0.604664 -0.013247 0.458289 0.099 Uiso 1 1 calc R U . . .
C055 C 0.4504(5) -0.0184(3) 0.07100(19) 0.0754(17) Uani 1 1 d . . . . .
H055 H 0.442336 0.010891 0.041164 0.090 Uiso 1 1 calc R U . . .
C37 C -0.3783(4) 0.6376(3) 0.0846(2) 0.0781(18) Uani 1 1 d . . . . .
H37A H -0.342249 0.617521 0.056230 0.117 Uiso 1 1 calc R U . . .
H37B H -0.448671 0.651592 0.078104 0.117 Uiso 1 1 calc R U . . .
H37C H -0.385365 0.607067 0.113893 0.117 Uiso 1 1 calc R U . . .
C058 C 0.3468(5) -0.0219(3) 0.1060(2) 0.094(2) Uani 1 1 d . . . . .
H05J H 0.353145 -0.052782 0.134253 0.141 Uiso 1 1 calc R U . . .
H05K H 0.289992 -0.035032 0.088869 0.141 Uiso 1 1 calc R U . . .
H05L H 0.330310 0.019720 0.117589 0.141 Uiso 1 1 calc R U . . .
C35 C -0.2860(4) 0.7410(4) 0.0494(2) 0.117(3) Uani 1 1 d . . . . .
H35A H -0.246103 0.775931 0.058631 0.176 Uiso 1 1 calc R U . . .
H35B H -0.350598 0.757471 0.037607 0.176 Uiso 1 1 calc R U . . .
H35C H -0.242554 0.720434 0.023157 0.176 Uiso 1 1 calc R U . . .
C05B C 0.6527(9) 0.3538(3) 0.0484(3) 0.134(4) Uani 1 1 d . . . . .
H05M H 0.580791 0.365259 0.062276 0.201 Uiso 1 1 calc R U . . .
H05N H 0.676300 0.382156 0.018700 0.201 Uiso 1 1 calc R U . . .
H05O H 0.700386 0.357741 0.072652 0.201 Uiso 1 1 calc R U . . .
C05C C 1.0030(5) -0.0770(3) 0.1771(3) 0.090(2) Uani 1 1 d . . . . .
H05P H 0.927935 -0.085990 0.177220 0.134 Uiso 1 1 calc R U . . .
H05Q H 1.039106 -0.116015 0.187079 0.134 Uiso 1 1 calc R U . . .
H05R H 1.034859 -0.060463 0.143876 0.134 Uiso 1 1 calc R U . . .
C45 C 0.3449(6) 0.4471(4) 0.0392(2) 0.106(3) Uani 1 1 d . . . . .
H45A H 0.314483 0.411307 0.061756 0.159 Uiso 1 1 calc R U . . .
H45B H 0.412362 0.434522 0.021133 0.159 Uiso 1 1 calc R U . . .
H45C H 0.296013 0.460198 0.015919 0.159 Uiso 1 1 calc R U . . .
C05E C -0.3006(5) 0.4292(3) 0.1650(3) 0.089(2) Uani 1 1 d . . . . .
H05Y H -0.331344 0.454653 0.139104 0.133 Uiso 1 1 calc R U . . .
HB H -0.337282 0.388379 0.172349 0.133 Uiso 1 1 calc R U . . .
HC H -0.225434 0.422182 0.153829 0.133 Uiso 1 1 calc R U . . .
C05F C 0.4921(6) -0.0815(3) 0.0553(2) 0.092(2) Uani 1 1 d . . . . .
H05S H 0.563104 -0.075697 0.036465 0.138 Uiso 1 1 calc R U . . .
H05T H 0.444955 -0.098366 0.034694 0.138 Uiso 1 1 calc R U . . .
H05U H 0.495291 -0.111193 0.084507 0.138 Uiso 1 1 calc R U . . .
C05H C 0.5797(6) 0.2750(4) 0.0013(2) 0.105(3) Uani 1 1 d . . . . .
H05V H 0.586116 0.230578 -0.005532 0.158 Uiso 1 1 calc R U . . .
H05W H 0.597028 0.302321 -0.029448 0.158 Uiso 1 1 calc R U . . .
H05X H 0.507144 0.283274 0.016259 0.158 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn2 O11 2.244(2) . ?
Sn2 N4 2.158(3) . ?
Sn2 N3 2.164(3) . ?
Sn1 O2 2.241(2) . ?
Sn1 N1 2.153(3) . ?
Sn1 N2 2.163(3) . ?
P1 C32 1.857(3) . ?
P1 C33 1.883(3) . ?
P1 C38 1.875(3) . ?
P2 C02A 1.869(3) . ?
P2 C02P 1.874(4) . ?
P2 C03J 1.895(4) . ?
Al2 O1 1.788(2) . ?
Al2 C54 1.999(4) . ?
Al2 C60 2.005(3) . ?
Al2 C48 2.004(3) . ?
Al1 O10 1.786(2) . ?
Al1 C01O 2.005(3) . ?
Al1 C01X 2.000(3) . ?
Al1 C021 2.014(3) . ?
F11 C55 1.359(4) . ?
F008 C01Q 1.349(4) . ?
F6 C49 1.364(4) . ?
F15 C59 1.400(4) . ?
F14 C58 1.350(4) . ?
F00C C02I 1.374(4) . ?
O11 C01P 1.242(4) . ?
F00E C01W 1.353(4) . ?
F00F C01V 1.358(4) . ?
F00G C01R 1.342(4) . ?
F5 C61 1.353(4) . ?
F3 C63 1.349(4) . ?
O2 C30 1.241(4) . ?
F12 C56 1.339(4) . ?
F00L C01S 1.358(4) . ?
F10 C53 1.351(4) . ?
F00N C02W 1.339(4) . ?
F00O C02L 1.358(4) . ?
O10 C02A 1.293(4) . ?
F2 C64 1.346(4) . ?
F13 C57 1.348(4) . ?
F00S C02C 1.363(4) . ?
F1 C65 1.352(4) . ?
O1 C32 1.295(4) . ?
F00V C037 1.340(4) . ?
F00W C022 1.338(4) . ?
O7 C41 1.334(4) . ?
O7 C42 1.467(4) . ?
O12 C01P 1.324(4) . ?
O12 C04S 1.470(4) . ?
F7 C50 1.348(4) . ?
N1 C2 1.342(4) . ?
N1 C9 1.445(4) . ?
F4 C62 1.352(4) . ?
F012 C044 1.345(4) . ?
O3 C30 1.312(4) . ?
O3 C04Z 1.474(4) . ?
F014 C038 1.349(4) . ?
F9 C52 1.340(4) . ?
F8 C51 1.338(4) . ?
O4 C34 1.193(4) . ?
O9 C40 1.345(5) . ?
O9 C46 1.466(5) . ?
N4 C01U 1.336(4) . ?
N4 C02G 1.449(4) . ?
O5 C34 1.343(4) . ?
O5 C36 1.465(4) . ?
F01B C03U 1.345(4) . ?
F01C C03G 1.350(4) . ?
O6 C41 1.193(4) . ?
O14 C03V 1.321(4) . ?
O14 C04A 1.459(4) . ?
O16 C042 1.322(5) . ?
O16 C04X 1.465(5) . ?
N2 C4 1.337(4) . ?
N2 C26 1.448(4) . ?
N3 C02R 1.338(4) . ?
N3 C02T 1.451(4) . ?
O13 C03V 1.192(4) . ?
O8 C40 1.206(5) . ?
C59 C54 1.389(5) . ?
C59 C58 1.331(5) . ?
O15 C042 1.197(5) . ?
C2 C3 1.396(5) . ?
C2 C1 1.506(5) . ?
C54 C55 1.380(5) . ?
C01O C01S 1.379(5) . ?
C01O C02C 1.381(5) . ?
C01P C026 1.437(4) . ?
C01Q C01R 1.383(5) . ?
C01Q C01X 1.374(5) . ?
C01R C02W 1.378(5) . ?
C01S C022 1.385(5) . ?
C58 C57 1.372(5) . ?
C01U C023 1.405(5) . ?
C01U C039 1.510(5) . ?
C01V C02I 1.365(5) . ?
C01V C02W 1.370(5) . ?
C01W C021 1.382(5) . ?
C01W C044 1.381(5) . ?
C01X C02I 1.378(5) . ?
C49 C48 1.383(5) . ?
C49 C50 1.365(5) . ?
C32 C31 1.370(4) . ?
C56 C55 1.379(5) . ?
C56 C57 1.379(5) . ?
C021 C02L 1.380(5) . ?
C022 C037 1.371(5) . ?
C023 H023 0.9500 . ?
C023 C02R 1.392(5) . ?
C31 C33 1.511(4) . ?
C31 C30 1.446(4) . ?
C026 C02A 1.368(4) . ?
C026 C03J 1.518(4) . ?
C4 C3 1.388(5) . ?
C4 C5 1.508(5) . ?
O17 C048 1.192(6) . ?
C33 H33 1.0000 . ?
C33 C34 1.494(5) . ?
C60 C61 1.383(5) . ?
C60 C65 1.380(5) . ?
C02C C038 1.376(5) . ?
C02D C02G 1.395(5) . ?
C02D C034 1.514(5) . ?
C02D C049 1.396(5) . ?
C61 C62 1.376(5) . ?
C38 H38 1.0000 . ?
C38 C39 1.527(5) . ?
C38 C41 1.514(4) . ?
C02G C03X 1.401(5) . ?
C65 C64 1.378(5) . ?
C26 C21 1.415(5) . ?
C26 C25 1.405(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.508(5) . ?
C02L C03G 1.370(5) . ?
C63 C64 1.375(5) . ?
C63 C62 1.373(6) . ?
C9 C10 1.407(5) . ?
C9 C14 1.403(5) . ?
O18 C048 1.352(6) . ?
O18 C055 1.452(6) . ?
C02P H02P 1.0000 . ?
C02P C042 1.518(5) . ?
C02P C045 1.516(5) . ?
C02R C03F 1.514(5) . ?
C7 H7 1.0000 . ?
C7 C10 1.508(5) . ?
C7 C6 1.532(5) . ?
C7 C8 1.540(5) . ?
C02T C02V 1.408(5) . ?
C02T C02Z 1.400(5) . ?
C02V C03D 1.517(5) . ?
C02V C03N 1.400(5) . ?
C48 C53 1.380(5) . ?
C3 H3 0.9500 . ?
C02Z C03Y 1.526(5) . ?
C02Z C04B 1.398(5) . ?
C19 H19 1.0000 . ?
C19 C21 1.513(5) . ?
C19 C18 1.530(5) . ?
C19 C20 1.527(6) . ?
C034 H034 1.0000 . ?
C034 C03Z 1.531(5) . ?
C034 C04J 1.542(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C21 C22 1.406(5) . ?
C037 C038 1.379(6) . ?
C039 H03A 0.9800 . ?
C039 H03B 0.9800 . ?
C039 H03C 0.9800 . ?
C50 C51 1.370(6) . ?
C03D H03D 1.0000 . ?
C03D C03K 1.523(5) . ?
C03D C04U 1.533(5) . ?
C10 C11 1.388(5) . ?
C03F H03E 0.9800 . ?
C03F H03F 0.9800 . ?
C03F H03G 0.9800 . ?
C03G C03U 1.368(6) . ?
C53 C52 1.377(5) . ?
C03I H03H 0.9800 . ?
C03I H03I 0.9800 . ?
C03I H03J 0.9800 . ?
C03I C03Y 1.524(5) . ?
C03J H03K 1.0000 . ?
C03J C03V 1.496(5) . ?
C03K H03L 0.9800 . ?
C03K H03M 0.9800 . ?
C03K H03N 0.9800 . ?
C25 C28 1.511(5) . ?
C25 C24 1.399(5) . ?
C52 C51 1.370(6) . ?
C03N H03O 0.9500 . ?
C03N C04F 1.371(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.524(5) . ?
C28 C27 1.531(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.390(6) . ?
C12 C13 1.365(7) . ?
C42 H42 1.0000 . ?
C42 C43 1.499(6) . ?
C42 C44 1.498(6) . ?
C03U C044 1.361(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C03X C04G 1.520(6) . ?
C03X C04Q 1.399(6) . ?
C03Y H03Y 1.0000 . ?
C03Y C050 1.535(5) . ?
C03Z H03P 0.9800 . ?
C03Z H03Q 0.9800 . ?
C03Z H03R 0.9800 . ?
C16 H16 1.0000 . ?
C16 C14 1.519(6) . ?
C16 C15 1.536(6) . ?
C16 C17 1.525(6) . ?
C11 H11 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C045 H04A 0.9900 . ?
C045 H04B 0.9900 . ?
C045 C048 1.495(6) . ?
C046 H046 0.9500 . ?
C046 C049 1.371(6) . ?
C046 C04Q 1.368(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(6) . ?
C049 H049 0.9500 . ?
C04A H04C 1.0000 . ?
C04A C04E 1.488(6) . ?
C04A C04W 1.511(6) . ?
C04B H04D 0.9500 . ?
C04B C04F 1.379(6) . ?
C14 C13 1.396(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C04E H04E 0.9800 . ?
C04E H04F 0.9800 . ?
C04E H04G 0.9800 . ?
C04F H04H 0.9500 . ?
C04G H04I 1.0000 . ?
C04G C04T 1.528(6) . ?
C04G C054 1.542(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C46 1.490(6) . ?
C04J H04J 0.9800 . ?
C04J H04K 0.9800 . ?
C04J H04L 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.516(8) . ?
C36 C35 1.493(7) . ?
C23 H23 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C45 1.498(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C04Q H04Q 0.9500 . ?
C04R H04Y 0.9800 . ?
C04R H 0.9800 . ?
C04R HA 0.9800 . ?
C04R C04Z 1.485(7) . ?
C04S H04S 1.0000 . ?
C04S C053 1.477(7) . ?
C04S C05C 1.486(7) . ?
C04T H04M 0.9800 . ?
C04T H04N 0.9800 . ?
C04T H04O 0.9800 . ?
C04U H04P 0.9800 . ?
C04U H04R 0.9800 . ?
C04U H04T 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C04W H04U 0.9800 . ?
C04W H04V 0.9800 . ?
C04W H04W 0.9800 . ?
C04X H04X 1.0000 . ?
C04X C05B 1.473(8) . ?
C04X C05H 1.477(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C04Z H04Z 1.0000 . ?
C04Z C05E 1.522(7) . ?
C050 H05A 0.9800 . ?
C050 H05B 0.9800 . ?
C050 H05C 0.9800 . ?
C13 H13 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C053 H05D 0.9800 . ?
C053 H05E 0.9800 . ?
C053 H05F 0.9800 . ?
C054 H05G 0.9800 . ?
C054 H05H 0.9800 . ?
C054 H05I 0.9800 . ?
C055 H055 1.0000 . ?
C055 C058 1.519(8) . ?
C055 C05F 1.516(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C058 H05J 0.9800 . ?
C058 H05K 0.9800 . ?
C058 H05L 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C05B H05M 0.9800 . ?
C05B H05N 0.9800 . ?
C05B H05O 0.9800 . ?
C05C H05P 0.9800 . ?
C05C H05Q 0.9800 . ?
C05C H05R 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C05E H05Y 0.9800 . ?
C05E HB 0.9800 . ?
C05E HC 0.9800 . ?
C05F H05S 0.9800 . ?
C05F H05T 0.9800 . ?
C05F H05U 0.9800 . ?
C05H H05V 0.9800 . ?
C05H H05W 0.9800 . ?
C05H H05X 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
N4 Sn2 O11 84.77(9) . . ?
N4 Sn2 N3 86.36(10) . . ?
N3 Sn2 O11 86.82(9) . . ?
N1 Sn1 O2 84.18(9) . . ?
N1 Sn1 N2 86.24(10) . . ?
N2 Sn1 O2 85.64(9) . . ?
C32 P1 C33 74.10(14) . . ?
C32 P1 C38 105.30(14) . . ?
C38 P1 C33 102.41(15) . . ?
C02A P2 C02P 103.37(15) . . ?
C02A P2 C03J 73.81(14) . . ?
C02P P2 C03J 101.46(16) . . ?
O1 Al2 C54 103.88(12) . . ?
O1 Al2 C60 109.89(12) . . ?
O1 Al2 C48 108.67(12) . . ?
C54 Al2 C60 115.90(14) . . ?
C54 Al2 C48 112.56(14) . . ?
C48 Al2 C60 105.82(13) . . ?
O10 Al1 C01O 110.02(13) . . ?
O10 Al1 C01X 104.20(12) . . ?
O10 Al1 C021 107.88(12) . . ?
C01O Al1 C021 106.61(14) . . ?
C01X Al1 C01O 114.86(14) . . ?
C01X Al1 C021 113.10(14) . . ?
C01P O11 Sn2 149.7(2) . . ?
C30 O2 Sn1 149.2(2) . . ?
C02A O10 Al1 140.4(2) . . ?
C32 O1 Al2 140.1(2) . . ?
C41 O7 C42 116.8(3) . . ?
C01P O12 C04S 119.6(3) . . ?
C2 N1 Sn1 126.0(2) . . ?
C2 N1 C9 119.4(3) . . ?
C9 N1 Sn1 114.50(19) . . ?
C30 O3 C04Z 120.0(3) . . ?
C40 O9 C46 116.6(3) . . ?
C01U N4 Sn2 125.9(2) . . ?
C01U N4 C02G 119.3(3) . . ?
C02G N4 Sn2 114.81(19) . . ?
C34 O5 C36 117.4(3) . . ?
C03V O14 C04A 119.3(3) . . ?
C042 O16 C04X 116.8(3) . . ?
C4 N2 Sn1 125.6(2) . . ?
C4 N2 C26 119.4(3) . . ?
C26 N2 Sn1 115.0(2) . . ?
C02R N3 Sn2 125.5(2) . . ?
C02R N3 C02T 119.3(3) . . ?
C02T N3 Sn2 115.19(19) . . ?
C54 C59 F15 116.0(3) . . ?
C58 C59 F15 116.6(3) . . ?
C58 C59 C54 127.4(3) . . ?
N1 C2 C3 123.9(3) . . ?
N1 C2 C1 119.0(3) . . ?
C3 C2 C1 117.0(3) . . ?
C59 C54 Al2 128.8(3) . . ?
C55 C54 Al2 119.8(2) . . ?
C55 C54 C59 111.4(3) . . ?
C01S C01O Al1 126.6(2) . . ?
C01S C01O C02C 113.9(3) . . ?
C02C C01O Al1 119.1(3) . . ?
O11 C01P O12 121.2(3) . . ?
O11 C01P C026 127.4(3) . . ?
O12 C01P C026 111.4(3) . . ?
F008 C01Q C01R 116.1(3) . . ?
F008 C01Q C01X 119.5(3) . . ?
C01X C01Q C01R 124.4(3) . . ?
F00G C01R C01Q 121.2(3) . . ?
F00G C01R C02W 119.8(3) . . ?
C02W C01R C01Q 119.1(3) . . ?
F00L C01S C01O 119.8(3) . . ?
F00L C01S C022 116.1(3) . . ?
C01O C01S C022 124.0(3) . . ?
F14 C58 C57 119.1(3) . . ?
C59 C58 F14 122.4(3) . . ?
C59 C58 C57 118.4(3) . . ?
N4 C01U C023 124.2(3) . . ?
N4 C01U C039 119.1(3) . . ?
C023 C01U C039 116.6(3) . . ?
F00F C01V C02I 121.5(3) . . ?
F00F C01V C02W 118.9(3) . . ?
C02I C01V C02W 119.6(3) . . ?
F00E C01W C021 119.1(3) . . ?
F00E C01W C044 116.7(3) . . ?
C044 C01W C021 124.2(3) . . ?
C01Q C01X Al1 120.3(2) . . ?
C01Q C01X C02I 113.3(3) . . ?
C02I C01X Al1 126.3(3) . . ?
F6 C49 C48 118.7(3) . . ?
F6 C49 C50 116.5(3) . . ?
C50 C49 C48 124.8(3) . . ?
O1 C32 P1 135.3(2) . . ?
O1 C32 C31 130.8(3) . . ?
C31 C32 P1 93.8(2) . . ?
F12 C56 C55 121.7(3) . . ?
F12 C56 C57 119.9(3) . . ?
C57 C56 C55 118.4(3) . . ?
C01W C021 Al1 119.8(2) . . ?
C02L C021 Al1 126.8(2) . . ?
C02L C021 C01W 113.4(3) . . ?
F00W C022 C01S 121.3(3) . . ?
F00W C022 C037 119.6(3) . . ?
C037 C022 C01S 119.1(3) . . ?
C01U C023 H023 115.5 . . ?
C02R C023 C01U 129.1(3) . . ?
C02R C023 H023 115.5 . . ?
C32 C31 C33 102.8(3) . . ?
C32 C31 C30 132.0(3) . . ?
C30 C31 C33 125.1(3) . . ?
F11 C55 C54 118.8(3) . . ?
F11 C55 C56 116.1(3) . . ?
C56 C55 C54 125.0(3) . . ?
C01P C026 C03J 125.8(3) . . ?
C02A C026 C01P 131.1(3) . . ?
C02A C026 C03J 103.0(3) . . ?
N2 C4 C3 124.0(3) . . ?
N2 C4 C5 119.3(3) . . ?
C3 C4 C5 116.6(3) . . ?
P1 C33 H33 111.9 . . ?
C31 C33 P1 88.3(2) . . ?
C31 C33 H33 111.9 . . ?
C34 C33 P1 115.4(2) . . ?
C34 C33 C31 115.5(3) . . ?
C34 C33 H33 111.9 . . ?
O10 C02A P2 134.6(2) . . ?
O10 C02A C026 131.2(3) . . ?
C026 C02A P2 94.0(2) . . ?
C61 C60 Al2 119.1(2) . . ?
C65 C60 Al2 126.3(2) . . ?
C65 C60 C61 114.0(3) . . ?
F00S C02C C01O 118.5(3) . . ?
F00S C02C C038 116.8(3) . . ?
C038 C02C C01O 124.7(3) . . ?
C02G C02D C034 123.2(3) . . ?
C02G C02D C049 117.7(3) . . ?
C049 C02D C034 119.1(3) . . ?
F5 C61 C60 118.8(3) . . ?
F5 C61 C62 117.0(3) . . ?
C62 C61 C60 124.2(3) . . ?
P1 C38 H38 107.4 . . ?
C39 C38 P1 117.0(2) . . ?
C39 C38 H38 107.4 . . ?
C41 C38 P1 106.5(2) . . ?
C41 C38 H38 107.4 . . ?
C41 C38 C39 110.8(3) . . ?
C02D C02G N4 120.4(3) . . ?
C02D C02G C03X 121.9(3) . . ?
C03X C02G N4 117.7(3) . . ?
F1 C65 C60 119.8(3) . . ?
F1 C65 C64 116.0(3) . . ?
C64 C65 C60 124.1(3) . . ?
F00C C02I C01X 119.0(3) . . ?
C01V C02I F00C 116.1(3) . . ?
C01V C02I C01X 124.9(3) . . ?
C21 C26 N2 118.1(3) . . ?
C25 C26 N2 119.8(3) . . ?
C25 C26 C21 122.1(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 C38 110.9(3) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
F00O C02L C021 119.8(3) . . ?
F00O C02L C03G 115.9(3) . . ?
C03G C02L C021 124.3(3) . . ?
F3 C63 C64 120.1(3) . . ?
F3 C63 C62 120.4(3) . . ?
C62 C63 C64 119.5(3) . . ?
C10 C9 N1 120.0(3) . . ?
C14 C9 N1 118.6(3) . . ?
C14 C9 C10 121.3(3) . . ?
C048 O18 C055 117.1(4) . . ?
P2 C02P H02P 107.9 . . ?
C042 C02P P2 106.4(3) . . ?
C042 C02P H02P 107.9 . . ?
C045 C02P P2 116.0(3) . . ?
C045 C02P H02P 107.9 . . ?
C045 C02P C042 110.3(3) . . ?
F2 C64 C65 121.3(3) . . ?
F2 C64 C63 119.7(3) . . ?
C63 C64 C65 119.1(3) . . ?
N3 C02R C023 124.2(3) . . ?
N3 C02R C03F 119.3(3) . . ?
C023 C02R C03F 116.3(3) . . ?
C10 C7 H7 107.9 . . ?
C10 C7 C6 111.7(3) . . ?
C10 C7 C8 112.1(3) . . ?
C6 C7 H7 107.9 . . ?
C6 C7 C8 109.2(3) . . ?
C8 C7 H7 107.9 . . ?
C02V C02T N3 118.3(3) . . ?
C02Z C02T N3 120.0(3) . . ?
C02Z C02T C02V 121.7(3) . . ?
O9 C40 C39 110.5(3) . . ?
O8 C40 O9 124.5(3) . . ?
O8 C40 C39 125.0(3) . . ?
C02T C02V C03D 121.9(3) . . ?
C03N C02V C02T 117.5(4) . . ?
C03N C02V C03D 120.6(3) . . ?
F00N C02W C01R 120.6(3) . . ?
F00N C02W C01V 120.8(3) . . ?
C01V C02W C01R 118.6(3) . . ?
C49 C48 Al2 120.1(2) . . ?
C53 C48 Al2 126.6(3) . . ?
C53 C48 C49 113.3(3) . . ?
C2 C3 H3 115.2 . . ?
C4 C3 C2 129.6(3) . . ?
C4 C3 H3 115.2 . . ?
C02T C02Z C03Y 122.4(3) . . ?
C04B C02Z C02T 117.8(3) . . ?
C04B C02Z C03Y 119.7(3) . . ?
F13 C57 C58 120.3(3) . . ?
F13 C57 C56 120.2(3) . . ?
C58 C57 C56 119.4(3) . . ?
C21 C19 H19 106.8 . . ?
C21 C19 C18 113.3(3) . . ?
C21 C19 C20 113.5(3) . . ?
C18 C19 H19 106.8 . . ?
C20 C19 H19 106.8 . . ?
C20 C19 C18 109.3(3) . . ?
F4 C62 C61 121.3(3) . . ?
F4 C62 C63 119.6(3) . . ?
C63 C62 C61 119.1(3) . . ?
O4 C34 O5 123.2(3) . . ?
O4 C34 C33 126.1(3) . . ?
O5 C34 C33 110.7(3) . . ?
C02D C034 H034 108.1 . . ?
C02D C034 C03Z 111.1(3) . . ?
C02D C034 C04J 111.8(3) . . ?
C03Z C034 H034 108.1 . . ?
C03Z C034 C04J 109.4(3) . . ?
C04J C034 H034 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C21 C19 121.8(3) . . ?
C22 C21 C26 116.9(4) . . ?
C22 C21 C19 121.3(3) . . ?
F00V C037 C022 120.4(4) . . ?
F00V C037 C038 119.9(3) . . ?
C022 C037 C038 119.6(3) . . ?
F014 C038 C02C 121.3(4) . . ?
F014 C038 C037 120.1(3) . . ?
C02C C038 C037 118.6(3) . . ?
C01U C039 H03A 109.5 . . ?
C01U C039 H03B 109.5 . . ?
C01U C039 H03C 109.5 . . ?
H03A C039 H03B 109.5 . . ?
H03A C039 H03C 109.5 . . ?
H03B C039 H03C 109.5 . . ?
O7 C41 C38 110.6(3) . . ?
O6 C41 O7 124.8(3) . . ?
O6 C41 C38 124.5(3) . . ?
O2 C30 O3 121.2(3) . . ?
O2 C30 C31 127.0(3) . . ?
O3 C30 C31 111.8(3) . . ?
F7 C50 C49 121.6(4) . . ?
F7 C50 C51 119.1(3) . . ?
C49 C50 C51 119.3(4) . . ?
C02V C03D H03D 106.6 . . ?
C02V C03D C03K 113.0(3) . . ?
C02V C03D C04U 113.5(3) . . ?
C03K C03D H03D 106.6 . . ?
C03K C03D C04U 110.0(3) . . ?
C04U C03D H03D 106.6 . . ?
C9 C10 C7 122.9(3) . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 C7 119.1(3) . . ?
C02R C03F H03E 109.5 . . ?
C02R C03F H03F 109.5 . . ?
C02R C03F H03G 109.5 . . ?
H03E C03F H03F 109.5 . . ?
H03E C03F H03G 109.5 . . ?
H03F C03F H03G 109.5 . . ?
F01C C03G C02L 120.9(4) . . ?
F01C C03G C03U 119.6(4) . . ?
C03U C03G C02L 119.4(4) . . ?
F10 C53 C48 120.5(3) . . ?
F10 C53 C52 115.5(3) . . ?
C52 C53 C48 124.0(3) . . ?
H03H C03I H03I 109.5 . . ?
H03H C03I H03J 109.5 . . ?
H03I C03I H03J 109.5 . . ?
C03Y C03I H03H 109.5 . . ?
C03Y C03I H03I 109.5 . . ?
C03Y C03I H03J 109.5 . . ?
P2 C03J H03K 111.7 . . ?
C026 C03J P2 88.3(2) . . ?
C026 C03J H03K 111.7 . . ?
C03V C03J P2 113.7(2) . . ?
C03V C03J C026 117.8(3) . . ?
C03V C03J H03K 111.7 . . ?
C03D C03K H03L 109.5 . . ?
C03D C03K H03M 109.5 . . ?
C03D C03K H03N 109.5 . . ?
H03L C03K H03M 109.5 . . ?
H03L C03K H03N 109.5 . . ?
H03M C03K H03N 109.5 . . ?
C26 C25 C28 122.4(3) . . ?
C24 C25 C26 117.8(4) . . ?
C24 C25 C28 119.7(4) . . ?
F9 C52 C53 121.2(4) . . ?
F9 C52 C51 119.2(4) . . ?
C51 C52 C53 119.6(3) . . ?
C02V C03N H03O 119.3 . . ?
C04F C03N C02V 121.4(4) . . ?
C04F C03N H03O 119.3 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C25 C28 H28 107.8 . . ?
C25 C28 C29 110.4(3) . . ?
C25 C28 C27 113.0(3) . . ?
C29 C28 H28 107.8 . . ?
C29 C28 C27 109.7(4) . . ?
C27 C28 H28 107.8 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
F8 C51 C50 120.6(4) . . ?
F8 C51 C52 120.5(4) . . ?
C50 C51 C52 118.9(3) . . ?
O7 C42 H42 110.0 . . ?
O7 C42 C43 108.4(3) . . ?
O7 C42 C44 104.6(3) . . ?
C43 C42 H42 110.0 . . ?
C44 C42 H42 110.0 . . ?
C44 C42 C43 113.7(4) . . ?
F01B C03U C03G 119.9(4) . . ?
F01B C03U C044 120.7(4) . . ?
C044 C03U C03G 119.4(3) . . ?
O14 C03V C03J 110.5(3) . . ?
O13 C03V O14 123.9(3) . . ?
O13 C03V C03J 125.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C02G C03X C04G 123.2(4) . . ?
C04Q C03X C02G 117.4(4) . . ?
C04Q C03X C04G 119.4(4) . . ?
C02Z C03Y H03Y 107.8 . . ?
C02Z C03Y C050 113.2(3) . . ?
C03I C03Y C02Z 109.7(3) . . ?
C03I C03Y H03Y 107.8 . . ?
C03I C03Y C050 110.3(3) . . ?
C050 C03Y H03Y 107.8 . . ?
C034 C03Z H03P 109.5 . . ?
C034 C03Z H03Q 109.5 . . ?
C034 C03Z H03R 109.5 . . ?
H03P C03Z H03Q 109.5 . . ?
H03P C03Z H03R 109.5 . . ?
H03Q C03Z H03R 109.5 . . ?
C14 C16 H16 107.9 . . ?
C14 C16 C15 110.9(4) . . ?
C14 C16 C17 111.5(4) . . ?
C15 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C17 C16 C15 110.6(4) . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
O16 C042 C02P 111.5(3) . . ?
O15 C042 O16 124.7(3) . . ?
O15 C042 C02P 123.7(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F012 C044 C01W 121.2(4) . . ?
F012 C044 C03U 119.6(4) . . ?
C03U C044 C01W 119.2(4) . . ?
C02P C045 H04A 109.2 . . ?
C02P C045 H04B 109.2 . . ?
H04A C045 H04B 107.9 . . ?
C048 C045 C02P 112.2(3) . . ?
C048 C045 H04A 109.2 . . ?
C048 C045 H04B 109.2 . . ?
C049 C046 H046 120.0 . . ?
C04Q C046 H046 120.0 . . ?
C04Q C046 C049 120.0(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
O17 C048 O18 124.8(4) . . ?
O17 C048 C045 125.3(4) . . ?
O18 C048 C045 109.9(4) . . ?
C02D C049 H049 119.3 . . ?
C046 C049 C02D 121.4(4) . . ?
C046 C049 H049 119.3 . . ?
O14 C04A H04C 109.2 . . ?
O14 C04A C04E 108.2(4) . . ?
O14 C04A C04W 106.7(3) . . ?
C04E C04A H04C 109.2 . . ?
C04E C04A C04W 114.1(3) . . ?
C04W C04A H04C 109.2 . . ?
C02Z C04B H04D 119.4 . . ?
C04F C04B C02Z 121.2(4) . . ?
C04F C04B H04D 119.4 . . ?
C9 C14 C16 122.4(4) . . ?
C13 C14 C9 118.2(4) . . ?
C13 C14 C16 119.4(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C04A C04E H04E 109.5 . . ?
C04A C04E H04F 109.5 . . ?
C04A C04E H04G 109.5 . . ?
H04E C04E H04F 109.5 . . ?
H04E C04E H04G 109.5 . . ?
H04F C04E H04G 109.5 . . ?
C03N C04F C04B 120.2(4) . . ?
C03N C04F H04H 119.9 . . ?
C04B C04F H04H 119.9 . . ?
C03X C04G H04I 107.9 . . ?
C03X C04G C04T 111.3(4) . . ?
C03X C04G C054 110.6(4) . . ?
C04T C04G H04I 107.9 . . ?
C04T C04G C054 111.0(4) . . ?
C054 C04G H04I 107.9 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
C034 C04J H04J 109.5 . . ?
C034 C04J H04K 109.5 . . ?
C034 C04J H04L 109.5 . . ?
H04J C04J H04K 109.5 . . ?
H04J C04J H04L 109.5 . . ?
H04K C04J H04L 109.5 . . ?
O5 C36 H36 109.4 . . ?
O5 C36 C37 106.4(4) . . ?
O5 C36 C35 106.4(3) . . ?
C37 C36 H36 109.4 . . ?
C35 C36 H36 109.4 . . ?
C35 C36 C37 115.5(5) . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C46 C47 109.0(3) . . ?
O9 C46 H46 110.0 . . ?
O9 C46 C45 105.0(4) . . ?
C47 C46 H46 110.0 . . ?
C47 C46 C45 112.8(4) . . ?
C45 C46 H46 110.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C03X C04Q H04Q 119.3 . . ?
C046 C04Q C03X 121.5(4) . . ?
C046 C04Q H04Q 119.3 . . ?
H04Y C04R H 109.5 . . ?
H04Y C04R HA 109.5 . . ?
H C04R HA 109.5 . . ?
C04Z C04R H04Y 109.5 . . ?
C04Z C04R H 109.5 . . ?
C04Z C04R HA 109.5 . . ?
O12 C04S H04S 110.2 . . ?
O12 C04S C053 106.4(4) . . ?
O12 C04S C05C 105.9(4) . . ?
C053 C04S H04S 110.2 . . ?
C053 C04S C05C 113.6(4) . . ?
C05C C04S H04S 110.2 . . ?
C04G C04T H04M 109.5 . . ?
C04G C04T H04N 109.5 . . ?
C04G C04T H04O 109.5 . . ?
H04M C04T H04N 109.5 . . ?
H04M C04T H04O 109.5 . . ?
H04N C04T H04O 109.5 . . ?
C03D C04U H04P 109.5 . . ?
C03D C04U H04R 109.5 . . ?
C03D C04U H04T 109.5 . . ?
H04P C04U H04R 109.5 . . ?
H04P C04U H04T 109.5 . . ?
H04R C04U H04T 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C04A C04W H04U 109.5 . . ?
C04A C04W H04V 109.5 . . ?
C04A C04W H04W 109.5 . . ?
H04U C04W H04V 109.5 . . ?
H04U C04W H04W 109.5 . . ?
H04V C04W H04W 109.5 . . ?
O16 C04X H04X 109.0 . . ?
O16 C04X C05B 105.9(4) . . ?
O16 C04X C05H 109.1(4) . . ?
C05B C04X H04X 109.0 . . ?
C05B C04X C05H 114.9(6) . . ?
C05H C04X H04X 109.0 . . ?
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 . . ?
O3 C04Z C04R 108.1(4) . . ?
O3 C04Z H04Z 110.4 . . ?
O3 C04Z C05E 103.8(4) . . ?
C04R C04Z H04Z 110.4 . . ?
C04R C04Z C05E 113.4(4) . . ?
C05E C04Z H04Z 110.4 . . ?
C03Y C050 H05A 109.5 . . ?
C03Y C050 H05B 109.5 . . ?
C03Y C050 H05C 109.5 . . ?
H05A C050 H05B 109.5 . . ?
H05A C050 H05C 109.5 . . ?
H05B C050 H05C 109.5 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C04S C053 H05D 109.5 . . ?
C04S C053 H05E 109.5 . . ?
C04S C053 H05F 109.5 . . ?
H05D C053 H05E 109.5 . . ?
H05D C053 H05F 109.5 . . ?
H05E C053 H05F 109.5 . . ?
C04G C054 H05G 109.5 . . ?
C04G C054 H05H 109.5 . . ?
C04G C054 H05I 109.5 . . ?
H05G C054 H05H 109.5 . . ?
H05G C054 H05I 109.5 . . ?
H05H C054 H05I 109.5 . . ?
O18 C055 H055 109.4 . . ?
O18 C055 C058 108.8(4) . . ?
O18 C055 C05F 104.7(5) . . ?
C058 C055 H055 109.4 . . ?
C05F C055 H055 109.4 . . ?
C05F C055 C058 114.9(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C055 C058 H05J 109.5 . . ?
C055 C058 H05K 109.5 . . ?
C055 C058 H05L 109.5 . . ?
H05J C058 H05K 109.5 . . ?
H05J C058 H05L 109.5 . . ?
H05K C058 H05L 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C04X C05B H05M 109.5 . . ?
C04X C05B H05N 109.5 . . ?
C04X C05B H05O 109.5 . . ?
H05M C05B H05N 109.5 . . ?
H05M C05B H05O 109.5 . . ?
H05N C05B H05O 109.5 . . ?
C04S C05C H05P 109.5 . . ?
C04S C05C H05Q 109.5 . . ?
C04S C05C H05R 109.5 . . ?
H05P C05C H05Q 109.5 . . ?
H05P C05C H05R 109.5 . . ?
H05Q C05C H05R 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C04Z C05E H05Y 109.5 . . ?
C04Z C05E HB 109.5 . . ?
C04Z C05E HC 109.5 . . ?
H05Y C05E HB 109.5 . . ?
H05Y C05E HC 109.5 . . ?
HB C05E HC 109.5 . . ?
C055 C05F H05S 109.5 . . ?
C055 C05F H05T 109.5 . . ?
C055 C05F H05U 109.5 . . ?
H05S C05F H05T 109.5 . . ?
H05S C05F H05U 109.5 . . ?
H05T C05F H05U 109.5 . . ?
C04X C05H H05V 109.5 . . ?
C04X C05H H05W 109.5 . . ?
C04X C05H H05X 109.5 . . ?
H05V C05H H05W 109.5 . . ?
H05V C05H H05X 109.5 . . ?
H05W C05H H05X 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn2 O11 C01P O12 179.6(3) . . . . ?
Sn2 O11 C01P C026 -1.2(7) . . . . ?
Sn2 N4 C01U C023 -5.0(4) . . . . ?
Sn2 N4 C01U C039 177.8(2) . . . . ?
Sn2 N4 C02G C02D -97.8(3) . . . . ?
Sn2 N4 C02G C03X 80.3(3) . . . . ?
Sn2 N3 C02R C023 11.2(5) . . . . ?
Sn2 N3 C02R C03F -172.9(2) . . . . ?
Sn2 N3 C02T C02V -80.0(3) . . . . ?
Sn2 N3 C02T C02Z 100.0(3) . . . . ?
Sn1 O2 C30 O3 165.5(3) . . . . ?
Sn1 O2 C30 C31 -12.6(6) . . . . ?
Sn1 N1 C2 C3 4.9(5) . . . . ?
Sn1 N1 C2 C1 -177.6(2) . . . . ?
Sn1 N1 C9 C10 96.7(3) . . . . ?
Sn1 N1 C9 C14 -80.4(3) . . . . ?
Sn1 N2 C4 C3 -10.9(5) . . . . ?
Sn1 N2 C4 C5 172.5(3) . . . . ?
Sn1 N2 C26 C21 79.9(3) . . . . ?
Sn1 N2 C26 C25 -99.5(3) . . . . ?
P1 C32 C31 C33 8.7(2) . . . . ?
P1 C32 C31 C30 -172.8(3) . . . . ?
P1 C33 C34 O4 -82.7(4) . . . . ?
P1 C33 C34 O5 96.7(3) . . . . ?
P1 C38 C39 C40 -165.2(2) . . . . ?
P1 C38 C41 O7 71.9(3) . . . . ?
P1 C38 C41 O6 -105.6(4) . . . . ?
P2 C02P C042 O16 -79.8(3) . . . . ?
P2 C02P C042 O15 98.7(4) . . . . ?
P2 C02P C045 C048 172.1(3) . . . . ?
P2 C03J C03V O14 -92.3(3) . . . . ?
P2 C03J C03V O13 86.9(4) . . . . ?
Al2 O1 C32 P1 -16.6(5) . . . . ?
Al2 O1 C32 C31 169.2(3) . . . . ?
Al2 C54 C55 F11 -1.5(4) . . . . ?
Al2 C54 C55 C56 176.9(3) . . . . ?
Al2 C60 C61 F5 -10.5(4) . . . . ?
Al2 C60 C61 C62 168.1(3) . . . . ?
Al2 C60 C65 F1 9.6(5) . . . . ?
Al2 C60 C65 C64 -168.4(3) . . . . ?
Al2 C48 C53 F10 -2.4(5) . . . . ?
Al2 C48 C53 C52 176.8(3) . . . . ?
Al1 O10 C02A P2 10.3(6) . . . . ?
Al1 O10 C02A C026 -174.1(3) . . . . ?
Al1 C01O C01S F00L -7.3(5) . . . . ?
Al1 C01O C01S C022 170.6(3) . . . . ?
Al1 C01O C02C F00S 8.7(5) . . . . ?
Al1 C01O C02C C038 -170.4(3) . . . . ?
Al1 C01X C02I F00C -4.8(5) . . . . ?
Al1 C01X C02I C01V 176.2(3) . . . . ?
Al1 C021 C02L F00O 3.8(5) . . . . ?
Al1 C021 C02L C03G -175.4(3) . . . . ?
F008 C01Q C01R F00G 1.2(5) . . . . ?
F008 C01Q C01R C02W -178.0(3) . . . . ?
F008 C01Q C01X Al1 2.2(4) . . . . ?
F008 C01Q C01X C02I 178.6(3) . . . . ?
F6 C49 C48 Al2 2.5(4) . . . . ?
F6 C49 C48 C53 -177.9(3) . . . . ?
F6 C49 C50 F7 -0.8(5) . . . . ?
F6 C49 C50 C51 179.4(3) . . . . ?
F15 C59 C54 Al2 2.8(4) . . . . ?
F15 C59 C54 C55 -179.6(3) . . . . ?
F15 C59 C58 F14 0.5(5) . . . . ?
F15 C59 C58 C57 -179.5(3) . . . . ?
F14 C58 C57 F13 -0.6(5) . . . . ?
F14 C58 C57 C56 179.1(3) . . . . ?
O11 C01P C026 C02A -4.0(6) . . . . ?
O11 C01P C026 C03J -179.1(3) . . . . ?
F00E C01W C021 Al1 -4.0(4) . . . . ?
F00E C01W C021 C02L 177.9(3) . . . . ?
F00E C01W C044 F012 1.2(5) . . . . ?
F00E C01W C044 C03U -178.9(3) . . . . ?
F00F C01V C02I F00C 1.8(5) . . . . ?
F00F C01V C02I C01X -179.1(3) . . . . ?
F00F C01V C02W F00N 0.7(5) . . . . ?
F00F C01V C02W C01R 179.7(3) . . . . ?
F00G C01R C02W F00N -1.5(5) . . . . ?
F00G C01R C02W C01V 179.5(3) . . . . ?
F5 C61 C62 F4 0.0(5) . . . . ?
F5 C61 C62 C63 -179.4(3) . . . . ?
F3 C63 C64 F2 -1.3(5) . . . . ?
F3 C63 C64 C65 177.7(3) . . . . ?
F3 C63 C62 F4 1.8(5) . . . . ?
F3 C63 C62 C61 -178.7(3) . . . . ?
F12 C56 C55 F11 -1.1(5) . . . . ?
F12 C56 C55 C54 -179.5(3) . . . . ?
F12 C56 C57 F13 0.2(5) . . . . ?
F12 C56 C57 C58 -179.5(3) . . . . ?
F00L C01S C022 F00W -1.5(5) . . . . ?
F00L C01S C022 C037 178.1(3) . . . . ?
F10 C53 C52 F9 -1.1(6) . . . . ?
F10 C53 C52 C51 -179.4(4) . . . . ?
F00O C02L C03G F01C 0.4(5) . . . . ?
F00O C02L C03G C03U 179.7(4) . . . . ?
F00S C02C C038 F014 0.0(5) . . . . ?
F00S C02C C038 C037 179.3(3) . . . . ?
F1 C65 C64 F2 1.0(5) . . . . ?
F1 C65 C64 C63 -177.9(3) . . . . ?
O1 C32 C31 C33 -175.4(3) . . . . ?
O1 C32 C31 C30 3.1(6) . . . . ?
F00V C037 C038 F014 -2.0(5) . . . . ?
F00V C037 C038 C02C 178.7(3) . . . . ?
F00W C022 C037 F00V 1.6(5) . . . . ?
F00W C022 C037 C038 -179.1(3) . . . . ?
O12 C01P C026 C02A 175.3(3) . . . . ?
O12 C01P C026 C03J 0.2(5) . . . . ?
F7 C50 C51 F8 0.4(6) . . . . ?
F7 C50 C51 C52 179.7(4) . . . . ?
N1 C2 C3 C4 14.6(6) . . . . ?
N1 C9 C10 C7 2.4(5) . . . . ?
N1 C9 C10 C11 -176.7(3) . . . . ?
N1 C9 C14 C16 -5.3(5) . . . . ?
N1 C9 C14 C13 176.0(3) . . . . ?
F9 C52 C51 F8 1.4(6) . . . . ?
F9 C52 C51 C50 -177.9(4) . . . . ?
N4 C01U C023 C02R -14.7(6) . . . . ?
N4 C02G C03X C04G 4.3(5) . . . . ?
N4 C02G C03X C04Q -177.2(3) . . . . ?
F01B C03U C044 F012 -0.3(6) . . . . ?
F01B C03U C044 C01W 179.7(4) . . . . ?
F01C C03G C03U F01B -0.9(6) . . . . ?
F01C C03G C03U C044 179.1(4) . . . . ?
N2 C4 C3 C2 -11.3(6) . . . . ?
N2 C26 C21 C19 -3.6(5) . . . . ?
N2 C26 C21 C22 176.2(3) . . . . ?
N2 C26 C25 C28 6.3(5) . . . . ?
N2 C26 C25 C24 -176.4(3) . . . . ?
N3 C02T C02V C03D 3.1(5) . . . . ?
N3 C02T C02V C03N -176.4(3) . . . . ?
N3 C02T C02Z C03Y -5.0(5) . . . . ?
N3 C02T C02Z C04B 176.5(3) . . . . ?
C59 C54 C55 F11 -179.3(3) . . . . ?
C59 C54 C55 C56 -0.9(5) . . . . ?
C59 C58 C57 F13 179.3(3) . . . . ?
C59 C58 C57 C56 -1.0(5) . . . . ?
C2 N1 C9 C10 -86.1(4) . . . . ?
C2 N1 C9 C14 96.7(4) . . . . ?
C54 Al2 O1 C32 -122.4(3) . . . . ?
C54 C59 C58 F14 178.7(3) . . . . ?
C54 C59 C58 C57 -1.2(6) . . . . ?
C01O Al1 O10 C02A -109.0(4) . . . . ?
C01O C01S C022 F00W -179.5(3) . . . . ?
C01O C01S C022 C037 0.1(5) . . . . ?
C01O C02C C038 F014 179.1(3) . . . . ?
C01O C02C C038 C037 -1.7(6) . . . . ?
C01P O12 C04S C053 -129.0(4) . . . . ?
C01P O12 C04S C05C 109.8(4) . . . . ?
C01P C026 C02A P2 176.2(3) . . . . ?
C01P C026 C02A O10 -0.7(6) . . . . ?
C01P C026 C03J P2 -176.0(3) . . . . ?
C01P C026 C03J C03V -60.0(5) . . . . ?
C01Q C01R C02W F00N 177.8(3) . . . . ?
C01Q C01R C02W C01V -1.2(5) . . . . ?
C01Q C01X C02I F00C 179.1(3) . . . . ?
C01Q C01X C02I C01V 0.1(5) . . . . ?
C01R C01Q C01X Al1 -176.6(3) . . . . ?
C01R C01Q C01X C02I -0.2(5) . . . . ?
C01S C01O C02C F00S -178.0(3) . . . . ?
C01S C01O C02C C038 2.9(5) . . . . ?
C01S C022 C037 F00V -178.0(3) . . . . ?
C01S C022 C037 C038 1.3(5) . . . . ?
C58 C59 C54 Al2 -175.5(3) . . . . ?
C58 C59 C54 C55 2.1(5) . . . . ?
C01U N4 C02G C02D 84.2(4) . . . . ?
C01U N4 C02G C03X -97.7(4) . . . . ?
C01U C023 C02R N3 11.2(6) . . . . ?
C01U C023 C02R C03F -164.8(3) . . . . ?
C01W C021 C02L F00O -178.2(3) . . . . ?
C01W C021 C02L C03G 2.6(5) . . . . ?
C01X Al1 O10 C02A 127.3(3) . . . . ?
C01X C01Q C01R F00G -180.0(3) . . . . ?
C01X C01Q C01R C02W 0.8(6) . . . . ?
C49 C48 C53 F10 178.0(3) . . . . ?
C49 C48 C53 C52 -2.7(5) . . . . ?
C49 C50 C51 F8 -179.8(4) . . . . ?
C49 C50 C51 C52 -0.5(6) . . . . ?
C32 P1 C33 C31 6.40(18) . . . . ?
C32 P1 C33 C34 124.0(3) . . . . ?
C32 P1 C38 C39 39.0(3) . . . . ?
C32 P1 C38 C41 163.5(2) . . . . ?
C32 C31 C33 P1 -8.6(2) . . . . ?
C32 C31 C33 C34 -126.0(3) . . . . ?
C32 C31 C30 O2 6.7(6) . . . . ?
C32 C31 C30 O3 -171.6(3) . . . . ?
C021 Al1 O10 C02A 6.9(4) . . . . ?
C021 C01W C044 F012 -177.9(3) . . . . ?
C021 C01W C044 C03U 2.1(6) . . . . ?
C021 C02L C03G F01C 179.6(3) . . . . ?
C021 C02L C03G C03U -1.1(6) . . . . ?
C022 C037 C038 F014 178.6(3) . . . . ?
C022 C037 C038 C02C -0.6(5) . . . . ?
C31 C33 C34 O4 18.2(5) . . . . ?
C31 C33 C34 O5 -162.4(3) . . . . ?
C55 C56 C57 F13 -178.3(3) . . . . ?
C55 C56 C57 C58 2.0(5) . . . . ?
C026 C03J C03V O14 166.5(3) . . . . ?
C026 C03J C03V O13 -14.3(6) . . . . ?
C4 N2 C26 C21 -101.4(4) . . . . ?
C4 N2 C26 C25 79.2(4) . . . . ?
C33 P1 C32 O1 177.3(4) . . . . ?
C33 P1 C32 C31 -7.1(2) . . . . ?
C33 P1 C38 C39 -37.7(3) . . . . ?
C33 P1 C38 C41 86.8(2) . . . . ?
C33 C31 C30 O2 -175.2(3) . . . . ?
C33 C31 C30 O3 6.5(5) . . . . ?
C02A P2 C02P C042 -157.0(2) . . . . ?
C02A P2 C02P C045 -33.8(3) . . . . ?
C02A P2 C03J C026 -5.75(19) . . . . ?
C02A P2 C03J C03V -125.5(3) . . . . ?
C02A C026 C03J P2 7.7(3) . . . . ?
C02A C026 C03J C03V 123.7(3) . . . . ?
C60 Al2 O1 C32 113.0(3) . . . . ?
C60 C61 C62 F4 -178.6(3) . . . . ?
C60 C61 C62 C63 2.0(6) . . . . ?
C60 C65 C64 F2 179.1(3) . . . . ?
C60 C65 C64 C63 0.2(5) . . . . ?
C02C C01O C01S F00L 179.9(3) . . . . ?
C02C C01O C01S C022 -2.1(5) . . . . ?
C02D C02G C03X C04G -177.6(3) . . . . ?
C02D C02G C03X C04Q 0.9(5) . . . . ?
C61 C60 C65 F1 -179.7(3) . . . . ?
C61 C60 C65 C64 2.3(5) . . . . ?
C38 P1 C32 O1 78.5(3) . . . . ?
C38 P1 C32 C31 -105.9(2) . . . . ?
C38 P1 C33 C31 109.0(2) . . . . ?
C38 P1 C33 C34 -133.4(2) . . . . ?
C38 C39 C40 O9 -175.3(3) . . . . ?
C38 C39 C40 O8 5.5(5) . . . . ?
C02G N4 C01U C023 172.8(3) . . . . ?
C02G N4 C01U C039 -4.5(4) . . . . ?
C02G C02D C034 C03Z 110.8(4) . . . . ?
C02G C02D C034 C04J -126.6(4) . . . . ?
C02G C02D C049 C046 0.0(6) . . . . ?
C02G C03X C04G C04T 116.1(4) . . . . ?
C02G C03X C04G C054 -120.0(4) . . . . ?
C02G C03X C04Q C046 -0.9(7) . . . . ?
C65 C60 C61 F5 178.1(3) . . . . ?
C65 C60 C61 C62 -3.4(5) . . . . ?
C02I C01V C02W F00N -177.9(3) . . . . ?
C02I C01V C02W C01R 1.1(5) . . . . ?
C26 N2 C4 C3 170.5(3) . . . . ?
C26 N2 C4 C5 -6.1(5) . . . . ?
C26 C21 C22 C23 1.3(6) . . . . ?
C26 C25 C28 C29 99.8(4) . . . . ?
C26 C25 C28 C27 -136.8(4) . . . . ?
C26 C25 C24 C23 -1.0(6) . . . . ?
C39 C38 C41 O7 -159.8(3) . . . . ?
C39 C38 C41 O6 22.7(5) . . . . ?
C02L C03G C03U F01B 179.8(4) . . . . ?
C02L C03G C03U C044 -0.2(6) . . . . ?
C9 N1 C2 C3 -171.9(3) . . . . ?
C9 N1 C2 C1 5.6(4) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C9 C14 C13 C12 1.0(6) . . . . ?
C02P P2 C02A O10 -78.6(4) . . . . ?
C02P P2 C02A C026 104.6(2) . . . . ?
C02P P2 C03J C026 -106.5(2) . . . . ?
C02P P2 C03J C03V 133.8(2) . . . . ?
C02P C045 C048 O17 -2.7(6) . . . . ?
C02P C045 C048 O18 177.6(3) . . . . ?
C64 C63 C62 F4 -178.7(3) . . . . ?
C64 C63 C62 C61 0.7(5) . . . . ?
C02R N3 C02T C02V 101.0(4) . . . . ?
C02R N3 C02T C02Z -79.1(4) . . . . ?
C7 C10 C11 C12 -178.7(4) . . . . ?
C02T N3 C02R C023 -169.8(3) . . . . ?
C02T N3 C02R C03F 6.1(5) . . . . ?
C02T C02V C03D C03K -77.6(4) . . . . ?
C02T C02V C03D C04U 156.2(4) . . . . ?
C02T C02V C03N C04F -0.9(5) . . . . ?
C02T C02Z C03Y C03I -98.5(4) . . . . ?
C02T C02Z C03Y C050 137.9(4) . . . . ?
C02T C02Z C04B C04F 0.7(5) . . . . ?
C40 O9 C46 C47 83.2(5) . . . . ?
C40 O9 C46 C45 -155.7(4) . . . . ?
C02V C02T C02Z C03Y 174.9(3) . . . . ?
C02V C02T C02Z C04B -3.5(5) . . . . ?
C02V C03N C04F C04B -1.8(6) . . . . ?
C02W C01V C02I F00C -179.6(3) . . . . ?
C02W C01V C02I C01X -0.5(5) . . . . ?
C48 Al2 O1 C32 -2.4(4) . . . . ?
C48 C49 C50 F7 178.6(3) . . . . ?
C48 C49 C50 C51 -1.2(6) . . . . ?
C48 C53 C52 F9 179.6(4) . . . . ?
C48 C53 C52 C51 1.3(6) . . . . ?
C02Z C02T C02V C03D -176.9(3) . . . . ?
C02Z C02T C02V C03N 3.7(5) . . . . ?
C02Z C04B C04F C03N 2.0(6) . . . . ?
C57 C56 C55 F11 177.4(3) . . . . ?
C57 C56 C55 C54 -1.0(6) . . . . ?
C19 C21 C22 C23 -178.9(4) . . . . ?
C62 C63 C64 F2 179.3(3) . . . . ?
C62 C63 C64 C65 -1.7(5) . . . . ?
C34 O5 C36 C37 -87.9(5) . . . . ?
C34 O5 C36 C35 148.4(5) . . . . ?
C034 C02D C02G N4 -1.1(5) . . . . ?
C034 C02D C02G C03X -179.1(3) . . . . ?
C034 C02D C049 C046 178.7(4) . . . . ?
C1 C2 C3 C4 -162.9(4) . . . . ?
C21 C26 C25 C28 -173.0(3) . . . . ?
C21 C26 C25 C24 4.2(5) . . . . ?
C21 C22 C23 C24 1.9(6) . . . . ?
C039 C01U C023 C02R 162.6(3) . . . . ?
C41 O7 C42 C43 84.4(4) . . . . ?
C41 O7 C42 C44 -154.0(3) . . . . ?
C41 C38 C39 C40 72.4(4) . . . . ?
C30 O3 C04Z C04R 102.1(4) . . . . ?
C30 O3 C04Z C05E -137.2(4) . . . . ?
C30 C31 C33 P1 172.8(3) . . . . ?
C30 C31 C33 C34 55.4(4) . . . . ?
C50 C49 C48 Al2 -176.9(3) . . . . ?
C50 C49 C48 C53 2.7(5) . . . . ?
C03D C02V C03N C04F 179.6(4) . . . . ?
C10 C9 C14 C16 177.6(3) . . . . ?
C10 C9 C14 C13 -1.2(5) . . . . ?
C03G C03U C044 F012 179.7(4) . . . . ?
C03G C03U C044 C01W -0.3(6) . . . . ?
C53 C52 C51 F8 179.8(4) . . . . ?
C53 C52 C51 C50 0.5(6) . . . . ?
C03J P2 C02A O10 -176.9(4) . . . . ?
C03J P2 C02A C026 6.4(2) . . . . ?
C03J P2 C02P C042 -81.1(3) . . . . ?
C03J P2 C02P C045 42.0(3) . . . . ?
C03J C026 C02A P2 -7.9(3) . . . . ?
C03J C026 C02A O10 175.2(3) . . . . ?
C25 C26 C21 C19 175.8(3) . . . . ?
C25 C26 C21 C22 -4.4(5) . . . . ?
C25 C24 C23 C22 -2.0(6) . . . . ?
C03N C02V C03D C03K 101.8(4) . . . . ?
C03N C02V C03D C04U -24.3(5) . . . . ?
C6 C7 C10 C9 -111.3(4) . . . . ?
C6 C7 C10 C11 67.8(4) . . . . ?
C28 C25 C24 C23 176.4(4) . . . . ?
C18 C19 C21 C26 77.1(4) . . . . ?
C18 C19 C21 C22 -102.8(4) . . . . ?
C42 O7 C41 O6 6.0(5) . . . . ?
C42 O7 C41 C38 -171.4(3) . . . . ?
C03V O14 C04A C04E 102.9(4) . . . . ?
C03V O14 C04A C04W -133.9(4) . . . . ?
C5 C4 C3 C2 165.4(4) . . . . ?
C03Y C02Z C04B C04F -177.8(3) . . . . ?
C16 C14 C13 C12 -177.8(4) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C042 O16 C04X C05B -153.7(6) . . . . ?
C042 O16 C04X C05H 82.2(6) . . . . ?
C042 C02P C045 C048 -66.9(4) . . . . ?
C044 C01W C021 Al1 175.1(3) . . . . ?
C044 C01W C021 C02L -3.1(5) . . . . ?
C045 C02P C042 O16 153.6(3) . . . . ?
C045 C02P C042 O15 -27.9(5) . . . . ?
C048 O18 C055 C058 -76.1(6) . . . . ?
C048 O18 C055 C05F 160.6(4) . . . . ?
C049 C02D C02G N4 177.5(3) . . . . ?
C049 C02D C02G C03X -0.5(5) . . . . ?
C049 C02D C034 C03Z -67.8(4) . . . . ?
C049 C02D C034 C04J 54.8(4) . . . . ?
C049 C046 C04Q C03X 0.4(8) . . . . ?
C04A O14 C03V O13 -0.6(6) . . . . ?
C04A O14 C03V C03J 178.7(3) . . . . ?
C04B C02Z C03Y C03I 79.9(4) . . . . ?
C04B C02Z C03Y C050 -43.7(5) . . . . ?
C14 C9 C10 C7 179.6(3) . . . . ?
C14 C9 C10 C11 0.4(5) . . . . ?
C04G C03X C04Q C046 177.7(4) . . . . ?
C24 C25 C28 C29 -77.4(4) . . . . ?
C24 C25 C28 C27 45.9(5) . . . . ?
C36 O5 C34 O4 -5.7(6) . . . . ?
C36 O5 C34 C33 174.9(3) . . . . ?
C46 O9 C40 O8 -1.0(5) . . . . ?
C46 O9 C40 C39 179.8(3) . . . . ?
C15 C16 C14 C9 -116.2(4) . . . . ?
C15 C16 C14 C13 62.6(5) . . . . ?
C8 C7 C10 C9 125.8(4) . . . . ?
C8 C7 C10 C11 -55.1(4) . . . . ?
C04Q C03X C04G C04T -62.4(5) . . . . ?
C04Q C03X C04G C054 61.5(5) . . . . ?
C04Q C046 C049 C02D 0.0(7) . . . . ?
C04S O12 C01P O11 0.8(5) . . . . ?
C04S O12 C01P C026 -178.6(3) . . . . ?
C20 C19 C21 C26 -157.5(4) . . . . ?
C20 C19 C21 C22 22.7(5) . . . . ?
C04X O16 C042 O15 2.1(6) . . . . ?
C04X O16 C042 C02P -179.4(4) . . . . ?
C04Z O3 C30 O2 0.8(5) . . . . ?
C04Z O3 C30 C31 179.2(3) . . . . ?
C13 C12 C11 C10 -0.7(7) . . . . ?
C17 C16 C14 C9 120.1(4) . . . . ?
C17 C16 C14 C13 -61.1(5) . . . . ?
C055 O18 C048 O17 -3.0(7) . . . . ?
C055 O18 C048 C045 176.7(4) . . . . ?

_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 0.000 -0.423 0.000 672.3 59.8 ?
2 0.430 0.704 0.433 8.5 0.6 ?
3 0.570 0.296 0.567 8.5 0.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
