# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_kji160027_fa
_database_code_depnum_ccdc_archive 'CCDC 2217486'
loop_
_audit_author_name
_audit_author_address
'Paul G. Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_audit_creation_date             2016-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H47 B3 Li O P3 Sn'
_chemical_formula_sum            'C40 H47 B3 Li O P3 Sn'
_chemical_formula_weight         794.74
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H47 B3 Li1 O1 P3 Sn1'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.0937(3)
_cell_length_b                   17.3507(5)
_cell_length_c                   19.0102(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3988.99(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7430
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      27.2890
_cell_measurement_theta_min      3.1750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0739
-1 0 -1 0.0821
0 0 -1 0.0317
0 1 0 0.0599
-1 0 1 0.0912
1 0 1 0.1025
1 0 -2 0.0568
0 -1 0 0.1016
2 0 -1 0.0793
0 0 1 0.0806

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0014 -0.9989 0.9988 -0.0135 0.0178 -0.0506
-0.9959 -0.0008 -0.9998 -0.0351 -0.0574 0.0166
0.0012 -0.0001 -0.9983 -0.0195 -0.0031 0.0316
0.0002 0.9990 -0.0005 0.0330 -0.0147 0.0190
-0.9983 -0.0006 0.9967 0.0040 -0.0513 -0.0465
0.9959 0.0008 0.9998 0.0351 0.0574 -0.0166
0.9995 0.0005 -1.9950 -0.0235 0.0482 0.0781
-0.0002 -0.9990 0.0005 -0.0330 0.0147 -0.0190
1.9953 0.0013 -0.9951 0.0116 0.1056 0.0615
-0.0012 0.0001 0.9983 0.0195 0.0031 -0.0316

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21477
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.890
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  70.00   1.00   15.00    --   -9.06  77.00-180.00  113
  2  ω      3.00  59.00   1.00   15.00    --   -9.06  77.00 -90.00   56
  3  ω     -4.00  21.00   1.00   15.00    --   10.00 -99.00  90.00   25
  4  ω    -54.00 -28.00   1.00   15.00    --   10.16 -19.00 -30.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0155860000
_diffrn_orient_matrix_UB_12      0.0330552000
_diffrn_orient_matrix_UB_13      0.0195948000
_diffrn_orient_matrix_UB_21      0.0544795000
_diffrn_orient_matrix_UB_22      -0.0147242000
_diffrn_orient_matrix_UB_23      0.0031316000
_diffrn_orient_matrix_UB_31      0.0150531000
_diffrn_orient_matrix_UB_32      0.0190140000
_diffrn_orient_matrix_UB_33      -0.0316150000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                6394
_reflns_number_total             7674
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 2462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.047(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7674
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.043
_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)+(0.0232P)²+0.6750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0717
_refine_special_details          
;
The tetrahydrofuran (THF) molecule coordinated to 
lithium in this structure has been modelled as 
disordered over two positions. The occupancies of 
the two sites were allowed to refine with isotropic 
atom treatment. Upon convergence, the 
occupancies were fixed before anisotropy was 
added into the molecule. The thermal parameters of 
the disordered atoms were constrained using the 
EADP card and restrained using the RIGU card. The 
geometry of the THF molecules was restrained using 
the SAME card.
;
_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 B(H,H,H) groups
2. Restrained distances
 O1A-Li1 \\sim O1B-Li1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1A) = Uanis(O1B)
Uanis(C37A) = Uanis(C37B)
Uanis(C38A) = Uanis(C38B)
Uanis(C39A) = Uanis(C39B)
Uanis(C40A) = Uanis(C40B)
4. Rigid body (RIGU) restrains
 O1A, C37A, C38A, C39A, C40A, O1B, C37B, C38B, C39B, C40B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1A, C37A, C38A, C39A, C40A} sigma for 1-2: 0.02, 1-3: 0.02
as
{O1B, C37B, C38B, C39B, C40B}
6. Others
 Fixed Sof: O1A(0.49087) C37A(0.49087) H37A(0.49087) H37B(0.49087)
 C38A(0.49087) H38A(0.49087) H38B(0.49087) C39A(0.49087) H39A(0.49087)
 H39B(0.49087) C40A(0.49087) H40A(0.49087) H40B(0.49087) O1B(0.50913)
 C37B(0.50913) H37C(0.50913) H37D(0.50913) C38B(0.50913) H38C(0.50913)
 H38D(0.50913) C39B(0.50913) H39C(0.50913) H39D(0.50913) C40B(0.50913)
 H40C(0.50913) H40D(0.50913)
7.a Secondary CH2 refined with riding coordinates:
 C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,H39B), C40A(H40A,H40B), C37B(H37C,
 H37D), C38B(H38C,H38D), C39B(H39C,H39D), C40B(H40C,H40D)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.50130(4) 0.37014(2) 0.26382(2) 0.02178(10) Uani 1 1 d . . . . .
P1 P 0.71447(11) 0.36956(8) 0.28513(8) 0.0277(3) Uani 1 1 d . . . . .
P2 P 0.46737(11) 0.48943(7) 0.34766(7) 0.0238(3) Uani 1 1 d . . . . .
P3 P 0.50915(15) 0.45190(6) 0.14752(6) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.7736(4) 0.3104(3) 0.2149(3) 0.0273(13) Uani 1 1 d . . . . .
C2 C 0.8381(5) 0.3441(3) 0.1634(3) 0.0354(15) Uani 1 1 d . . . . .
H2 H 0.8523 0.3979 0.1651 0.042 Uiso 1 1 calc R . . . .
C3 C 0.8825(5) 0.3001(3) 0.1092(3) 0.0417(16) Uani 1 1 d . . . . .
H3 H 0.9268 0.3240 0.0741 0.050 Uiso 1 1 calc R . . . .
C4 C 0.8624(5) 0.2225(3) 0.1062(3) 0.0403(16) Uani 1 1 d . . . . .
H4 H 0.8932 0.1925 0.0693 0.048 Uiso 1 1 calc R . . . .
C5 C 0.7980(6) 0.1886(3) 0.1562(4) 0.0468(18) Uani 1 1 d . . . . .
H5 H 0.7838 0.1348 0.1540 0.056 Uiso 1 1 calc R . . . .
C6 C 0.7533(5) 0.2320(3) 0.2104(3) 0.0388(15) Uani 1 1 d . . . . .
H6 H 0.7082 0.2078 0.2448 0.047 Uiso 1 1 calc R . . . .
C7 C 0.7304(5) 0.3129(3) 0.3661(3) 0.0325(14) Uani 1 1 d . . . . .
C8 C 0.6618(5) 0.2511(3) 0.3812(3) 0.0357(15) Uani 1 1 d . . . . .
H8 H 0.6058 0.2369 0.3486 0.043 Uiso 1 1 calc R . . . .
C9 C 0.6736(6) 0.2094(3) 0.4435(3) 0.0434(17) Uani 1 1 d . . . . .
H9 H 0.6254 0.1676 0.4533 0.052 Uiso 1 1 calc R . . . .
C10 C 0.7549(6) 0.2291(4) 0.4904(4) 0.0473(18) Uani 1 1 d . . . . .
H10 H 0.7647 0.2001 0.5323 0.057 Uiso 1 1 calc R . . . .
C11 C 0.8225(6) 0.2912(4) 0.4763(4) 0.0518(19) Uani 1 1 d . . . . .
H11 H 0.8779 0.3055 0.5092 0.062 Uiso 1 1 calc R . . . .
C12 C 0.8108(5) 0.3331(3) 0.4148(4) 0.0421(16) Uani 1 1 d . . . . .
H12 H 0.8579 0.3758 0.4059 0.050 Uiso 1 1 calc R . . . .
C13 C 0.5265(4) 0.4588(3) 0.4312(3) 0.0245(13) Uani 1 1 d . . . . .
C14 C 0.5999(4) 0.5062(3) 0.4672(3) 0.0280(13) Uani 1 1 d . . . . .
H14 H 0.6200 0.5547 0.4477 0.034 Uiso 1 1 calc R . . . .
C15 C 0.6439(5) 0.4834(3) 0.5309(3) 0.0340(14) Uani 1 1 d . . . . .
H15 H 0.6946 0.5161 0.5548 0.041 Uiso 1 1 calc R . . . .
C16 C 0.6151(5) 0.4142(3) 0.5600(3) 0.0353(15) Uani 1 1 d . . . . .
H16 H 0.6455 0.3988 0.6038 0.042 Uiso 1 1 calc R . . . .
C17 C 0.5413(5) 0.3666(3) 0.5251(3) 0.0339(13) Uani 1 1 d . . . . .
H17 H 0.5198 0.3189 0.5455 0.041 Uiso 1 1 calc R . . . .
C18 C 0.4992(6) 0.3884(2) 0.4610(2) 0.0301(11) Uani 1 1 d . . . . .
H18 H 0.4505 0.3547 0.4367 0.036 Uiso 1 1 calc R . . . .
C19 C 0.3197(4) 0.4834(3) 0.3646(3) 0.0235(12) Uani 1 1 d . . . . .
C20 C 0.2457(5) 0.4706(3) 0.3095(3) 0.0302(15) Uani 1 1 d . . . . .
H20 H 0.2731 0.4598 0.2637 0.036 Uiso 1 1 calc R . . . .
C21 C 0.1328(5) 0.4737(3) 0.3210(3) 0.0313(14) Uani 1 1 d . . . . .
H21 H 0.0835 0.4649 0.2829 0.038 Uiso 1 1 calc R . . . .
C22 C 0.0913(5) 0.4892(3) 0.3862(3) 0.0333(14) Uani 1 1 d . . . . .
H22 H 0.0137 0.4914 0.3935 0.040 Uiso 1 1 calc R . . . .
C23 C 0.1628(5) 0.5016(4) 0.4410(3) 0.0411(16) Uani 1 1 d . . . . .
H23 H 0.1344 0.5122 0.4866 0.049 Uiso 1 1 calc R . . . .
C24 C 0.2762(5) 0.4988(3) 0.4305(3) 0.0366(14) Uani 1 1 d . . . . .
H24 H 0.3247 0.5076 0.4689 0.044 Uiso 1 1 calc R . . . .
C25 C 0.3609(4) 0.4610(3) 0.1329(3) 0.0262(13) Uani 1 1 d . . . . .
C26 C 0.3108(5) 0.5324(3) 0.1401(3) 0.0334(14) Uani 1 1 d . . . . .
H26 H 0.3548 0.5765 0.1501 0.040 Uiso 1 1 calc R . . . .
C27 C 0.1976(5) 0.5404(3) 0.1331(3) 0.0380(15) Uani 1 1 d . . . . .
H27 H 0.1645 0.5899 0.1372 0.046 Uiso 1 1 calc R . . . .
C28 C 0.1333(5) 0.4771(3) 0.1203(3) 0.0391(15) Uani 1 1 d . . . . .
H28 H 0.0553 0.4824 0.1164 0.047 Uiso 1 1 calc R . . . .
C29 C 0.1813(5) 0.4059(3) 0.1132(3) 0.0386(15) Uani 1 1 d . . . . .
H29 H 0.1363 0.3621 0.1044 0.046 Uiso 1 1 calc R . . . .
C30 C 0.2945(5) 0.3973(3) 0.1187(3) 0.0330(14) Uani 1 1 d . . . . .
H30 H 0.3270 0.3479 0.1127 0.040 Uiso 1 1 calc R . . . .
C31 C 0.5591(4) 0.3898(3) 0.0769(3) 0.0242(12) Uani 1 1 d . . . . .
C32 C 0.5620(5) 0.3097(3) 0.0815(3) 0.0305(14) Uani 1 1 d . . . . .
H32 H 0.5334 0.2852 0.1223 0.037 Uiso 1 1 calc R . . . .
C33 C 0.6055(5) 0.2652(3) 0.0282(3) 0.0345(14) Uani 1 1 d . . . . .
H33 H 0.6073 0.2107 0.0327 0.041 Uiso 1 1 calc R . . . .
C34 C 0.6462(5) 0.2999(3) -0.0315(3) 0.0364(15) Uani 1 1 d . . . . .
H34 H 0.6769 0.2694 -0.0681 0.044 Uiso 1 1 calc R . . . .
C35 C 0.6425(5) 0.3796(3) -0.0382(3) 0.0329(14) Uani 1 1 d . . . . .
H35 H 0.6698 0.4037 -0.0795 0.039 Uiso 1 1 calc R . . . .
C36 C 0.5990(5) 0.4234(3) 0.0155(3) 0.0269(13) Uani 1 1 d . . . . .
H36 H 0.5962 0.4778 0.0105 0.032 Uiso 1 1 calc R . . . .
B1 B 0.7920(7) 0.4673(4) 0.2900(5) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.778(5) 0.492(3) 0.233(4) 0.059 Uiso 1 1 d R . . . .
H1B H 0.746(6) 0.501(4) 0.327(4) 0.059 Uiso 1 1 d R . . . .
H1C H 0.876(6) 0.460(3) 0.301(4) 0.059 Uiso 1 1 d R . . . .
B2 B 0.4995(8) 0.5992(3) 0.3330(3) 0.0302(13) Uani 1 1 d . . . . .
H2A H 0.469(5) 0.627(3) 0.382(3) 0.045 Uiso 1 1 d R . . . .
H2B H 0.450(5) 0.617(3) 0.291(3) 0.045 Uiso 1 1 d R . . . .
H2C H 0.591(5) 0.606(3) 0.325(3) 0.045 Uiso 1 1 d R . . . .
B3 B 0.5798(7) 0.5527(4) 0.1382(4) 0.0356(17) Uani 1 1 d . . . . .
H3A H 0.669(6) 0.541(4) 0.141(4) 0.053 Uiso 1 1 d R . . . .
H3B H 0.551(5) 0.576(3) 0.087(3) 0.053 Uiso 1 1 d R . . . .
H3C H 0.552(5) 0.588(3) 0.184(3) 0.053 Uiso 1 1 d R . . . .
Li1 Li 0.6854(9) 0.5793(5) 0.2472(6) 0.048(3) Uani 1 1 d D . . . .
O1A O 0.8015(16) 0.6537(12) 0.245(2) 0.039(3) Uani 0.4909 1 d D U P A 1
C37A C 0.7810(15) 0.7305(13) 0.2248(13) 0.067(5) Uani 0.4909 1 d D U P A 1
H37A H 0.7413 0.7581 0.2628 0.080 Uiso 0.4909 1 calc R . P A 1
H37B H 0.7350 0.7319 0.1817 0.080 Uiso 0.4909 1 calc R . P A 1
C38A C 0.8888(17) 0.7669(12) 0.2116(13) 0.075(5) Uani 0.4909 1 d D U P A 1
H38A H 0.9019 0.8089 0.2459 0.090 Uiso 0.4909 1 calc R . P A 1
H38B H 0.8911 0.7889 0.1636 0.090 Uiso 0.4909 1 calc R . P A 1
C39A C 0.9744(14) 0.7059(10) 0.2195(17) 0.062(4) Uani 0.4909 1 d D U P A 1
H39A H 0.9994 0.6871 0.1730 0.074 Uiso 0.4909 1 calc R . P A 1
H39B H 1.0391 0.7253 0.2460 0.074 Uiso 0.4909 1 calc R . P A 1
C40A C 0.9175(15) 0.6453(9) 0.2584(17) 0.047(3) Uani 0.4909 1 d D U P A 1
H40A H 0.9434 0.5940 0.2427 0.057 Uiso 0.4909 1 calc R . P A 1
H40B H 0.9324 0.6504 0.3094 0.057 Uiso 0.4909 1 calc R . P A 1
O1B O 0.7836(16) 0.6637(11) 0.233(2) 0.039(3) Uani 0.5091 1 d D U P A 2
C37B C 0.7620(15) 0.7296(13) 0.1922(13) 0.067(5) Uani 0.5091 1 d D U P A 2
H37C H 0.7102 0.7642 0.2173 0.080 Uiso 0.5091 1 calc R . P A 2
H37D H 0.7280 0.7145 0.1470 0.080 Uiso 0.5091 1 calc R . P A 2
C38B C 0.8641(16) 0.7682(12) 0.1800(13) 0.075(5) Uani 0.5091 1 d D U P A 2
H38C H 0.8568 0.8235 0.1921 0.090 Uiso 0.5091 1 calc R . P A 2
H38D H 0.8842 0.7644 0.1296 0.090 Uiso 0.5091 1 calc R . P A 2
C39B C 0.9508(14) 0.7326(10) 0.2233(16) 0.062(4) Uani 0.5091 1 d D U P A 2
H39C H 0.9810 0.7701 0.2575 0.074 Uiso 0.5091 1 calc R . P A 2
H39D H 1.0119 0.7132 0.1936 0.074 Uiso 0.5091 1 calc R . P A 2
C40B C 0.8947(14) 0.6685(9) 0.2599(15) 0.047(3) Uani 0.5091 1 d D U P A 2
H40C H 0.9344 0.6195 0.2511 0.057 Uiso 0.5091 1 calc R . P A 2
H40D H 0.8936 0.6780 0.3112 0.057 Uiso 0.5091 1 calc R . P A 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 2.6097(14) . ?
Sn1 P2 2.6444(13) . ?
Sn1 P3 2.6288(13) . ?
P1 C1 1.830(6) . ?
P1 C7 1.836(6) . ?
P1 B1 1.940(7) . ?
P2 C13 1.821(5) . ?
P2 C19 1.818(5) . ?
P2 B2 1.963(5) . ?
P3 C25 1.821(6) . ?
P3 C31 1.825(5) . ?
P3 B3 1.954(6) . ?
C1 C2 1.381(8) . ?
C1 C6 1.384(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(8) . ?
C7 C12 1.388(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(7) . ?
C13 C18 1.386(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(8) . ?
C19 C24 1.385(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.365(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(8) . ?
C25 C30 1.392(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(7) . ?
C31 C36 1.391(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(8) . ?
C36 H36 0.9500 . ?
B1 H1A 1.18(7) . ?
B1 H1B 1.07(7) . ?
B1 H1C 1.05(7) . ?
B1 Li1 2.470(13) . ?
B2 H2A 1.12(5) . ?
B2 H2B 1.04(6) . ?
B2 H2C 1.12(6) . ?
B2 Li1 2.798(14) . ?
B3 H3A 1.10(7) . ?
B3 H3B 1.10(6) . ?
B3 H3C 1.12(6) . ?
B3 Li1 2.477(14) . ?
Li1 H1A 1.91(6) . ?
Li1 H1B 2.17(7) . ?
Li1 H2C 1.93(6) . ?
Li1 H3A 2.13(7) . ?
Li1 H3C 2.02(6) . ?
Li1 O1A 1.908(15) . ?
Li1 O1B 1.904(15) . ?
O1A C37A 1.408(16) . ?
O1A C40A 1.433(14) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.470(16) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.488(19) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.459(15) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
O1B C37B 1.409(14) . ?
O1B C40B 1.438(15) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.424(16) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.469(18) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.477(15) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Sn1 P2 93.60(4) . . ?
P1 Sn1 P3 95.56(5) . . ?
P3 Sn1 P2 95.17(4) . . ?
C1 P1 Sn1 105.94(18) . . ?
C1 P1 C7 105.7(2) . . ?
C1 P1 B1 109.6(3) . . ?
C7 P1 Sn1 103.6(2) . . ?
C7 P1 B1 112.2(3) . . ?
B1 P1 Sn1 118.8(2) . . ?
C13 P2 Sn1 103.66(15) . . ?
C13 P2 B2 109.2(3) . . ?
C19 P2 Sn1 102.33(17) . . ?
C19 P2 C13 102.4(2) . . ?
C19 P2 B2 106.0(3) . . ?
B2 P2 Sn1 130.0(2) . . ?
C25 P3 Sn1 98.04(17) . . ?
C25 P3 C31 105.3(2) . . ?
C25 P3 B3 109.8(3) . . ?
C31 P3 Sn1 108.19(16) . . ?
C31 P3 B3 108.5(3) . . ?
B3 P3 Sn1 125.1(2) . . ?
C2 C1 P1 120.0(4) . . ?
C2 C1 C6 118.2(5) . . ?
C6 C1 P1 121.8(4) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(5) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.7(6) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 P1 121.7(5) . . ?
C8 C7 C12 118.5(6) . . ?
C12 C7 P1 119.8(5) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(7) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(6) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P2 120.5(4) . . ?
C18 C13 P2 121.3(4) . . ?
C18 C13 C14 118.2(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(6) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.1(5) . . ?
C17 C18 H18 119.4 . . ?
C20 C19 P2 120.4(4) . . ?
C24 C19 P2 121.4(4) . . ?
C24 C19 C20 117.8(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(5) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(5) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 120.9(6) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 P3 119.5(4) . . ?
C26 C25 C30 118.4(5) . . ?
C30 C25 P3 122.0(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(6) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(6) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.1(5) . . ?
C29 C30 H30 120.0 . . ?
C32 C31 P3 123.4(4) . . ?
C36 C31 P3 119.0(4) . . ?
C36 C31 C32 117.6(5) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(5) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.5(5) . . ?
C35 C36 H36 119.3 . . ?
P1 B1 H1A 102(3) . . ?
P1 B1 H1B 105(4) . . ?
P1 B1 H1C 112(3) . . ?
P1 B1 Li1 114.8(4) . . ?
H1A B1 H1B 110(5) . . ?
H1A B1 H1C 112(5) . . ?
H1B B1 H1C 116(5) . . ?
Li1 B1 H1A 49(3) . . ?
Li1 B1 H1B 61(4) . . ?
Li1 B1 H1C 132(4) . . ?
P2 B2 H2A 104(3) . . ?
P2 B2 H2B 106(3) . . ?
P2 B2 H2C 109(3) . . ?
P2 B2 Li1 97.0(3) . . ?
H2A B2 H2B 109(4) . . ?
H2A B2 H2C 113(4) . . ?
H2B B2 H2C 116(5) . . ?
Li1 B2 H2A 144(3) . . ?
Li1 B2 H2B 93(3) . . ?
Li1 B2 H2C 31(3) . . ?
P3 B3 H3A 106(3) . . ?
P3 B3 H3B 106(3) . . ?
P3 B3 H3C 107(3) . . ?
P3 B3 Li1 108.4(4) . . ?
H3A B3 H3B 115(5) . . ?
H3A B3 H3C 111(5) . . ?
H3B B3 H3C 113(4) . . ?
Li1 B3 H3A 59(4) . . ?
Li1 B3 H3B 146(3) . . ?
Li1 B3 H3C 53(3) . . ?
B1 Li1 H1A 28(2) . . ?
B1 Li1 H1B 25.7(18) . . ?
B1 Li1 B2 108.9(5) . . ?
B1 Li1 H2C 104.3(17) . . ?
B1 Li1 B3 113.4(5) . . ?
B1 Li1 H3A 96.7(18) . . ?
B1 Li1 H3C 132.4(16) . . ?
H1A Li1 H1B 53(3) . . ?
H1A Li1 H2C 131(3) . . ?
H1A Li1 H3A 71(3) . . ?
H1A Li1 H3C 117(3) . . ?
H1B Li1 H2C 79(3) . . ?
H1B Li1 H3A 120(3) . . ?
H1B Li1 H3C 137(2) . . ?
B2 Li1 H1A 131(2) . . ?
B2 Li1 H1B 87(2) . . ?
B2 Li1 H2C 17.5(18) . . ?
B2 Li1 H3A 121.1(19) . . ?
B2 Li1 H3C 72.1(18) . . ?
H2C Li1 H3A 138(3) . . ?
H2C Li1 H3C 88(3) . . ?
B3 Li1 H1A 92(2) . . ?
B3 Li1 H1B 130.1(18) . . ?
B3 Li1 B2 95.5(4) . . ?
B3 Li1 H2C 112.5(19) . . ?
B3 Li1 H3A 26.3(18) . . ?
B3 Li1 H3C 26.5(17) . . ?
H3A Li1 H3C 52(2) . . ?
O1A Li1 B1 99.0(8) . . ?
O1A Li1 H1A 96(2) . . ?
O1A Li1 H1B 101(2) . . ?
O1A Li1 B2 121.5(13) . . ?
O1A Li1 H2C 107(2) . . ?
O1A Li1 B3 119.0(12) . . ?
O1A Li1 H3A 105(2) . . ?
O1A Li1 H3C 121.6(18) . . ?
O1B Li1 B1 109.0(8) . . ?
O1B Li1 H1A 103(2) . . ?
O1B Li1 H1B 112(2) . . ?
O1B Li1 B2 119.1(12) . . ?
O1B Li1 H2C 107(2) . . ?
O1B Li1 B3 110.4(11) . . ?
O1B Li1 H3A 99(2) . . ?
O1B Li1 H3C 111.0(18) . . ?
C37A O1A Li1 121.1(13) . . ?
C37A O1A C40A 108.5(9) . . ?
C40A O1A Li1 130.3(14) . . ?
O1A C37A H37A 110.3 . . ?
O1A C37A H37B 110.3 . . ?
O1A C37A C38A 107.3(11) . . ?
H37A C37A H37B 108.5 . . ?
C38A C37A H37A 110.3 . . ?
C38A C37A H37B 110.3 . . ?
C37A C38A H38A 110.3 . . ?
C37A C38A H38B 110.3 . . ?
C37A C38A C39A 107.1(11) . . ?
H38A C38A H38B 108.6 . . ?
C39A C38A H38A 110.3 . . ?
C39A C38A H38B 110.3 . . ?
C38A C39A H39A 111.0 . . ?
C38A C39A H39B 111.0 . . ?
H39A C39A H39B 109.0 . . ?
C40A C39A C38A 103.6(11) . . ?
C40A C39A H39A 111.0 . . ?
C40A C39A H39B 111.0 . . ?
O1A C40A C39A 107.2(10) . . ?
O1A C40A H40A 110.3 . . ?
O1A C40A H40B 110.3 . . ?
C39A C40A H40A 110.3 . . ?
C39A C40A H40B 110.3 . . ?
H40A C40A H40B 108.5 . . ?
C37B O1B Li1 125.9(14) . . ?
C37B O1B C40B 108.7(9) . . ?
C40B O1B Li1 125.4(12) . . ?
O1B C37B H37C 110.1 . . ?
O1B C37B H37D 110.1 . . ?
O1B C37B C38B 108.2(10) . . ?
H37C C37B H37D 108.4 . . ?
C38B C37B H37C 110.1 . . ?
C38B C37B H37D 110.1 . . ?
C37B C38B H38C 109.8 . . ?
C37B C38B H38D 109.8 . . ?
C37B C38B C39B 109.2(10) . . ?
H38C C38B H38D 108.3 . . ?
C39B C38B H38C 109.8 . . ?
C39B C38B H38D 109.8 . . ?
C38B C39B H39C 110.8 . . ?
C38B C39B H39D 110.8 . . ?
C38B C39B C40B 104.7(10) . . ?
H39C C39B H39D 108.9 . . ?
C40B C39B H39C 110.8 . . ?
C40B C39B H39D 110.8 . . ?
O1B C40B C39B 107.9(10) . . ?
O1B C40B H40C 110.1 . . ?
O1B C40B H40D 110.1 . . ?
C39B C40B H40C 110.1 . . ?
C39B C40B H40D 110.1 . . ?
H40C C40B H40D 108.4 . . ?

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 C2 111.8(4) . . . . ?
Sn1 P1 C1 C6 -66.5(5) . . . . ?
Sn1 P1 C7 C8 34.6(5) . . . . ?
Sn1 P1 C7 C12 -143.5(4) . . . . ?
Sn1 P2 C13 C14 130.2(4) . . . . ?
Sn1 P2 C13 C18 -50.4(5) . . . . ?
Sn1 P2 C19 C20 -46.0(4) . . . . ?
Sn1 P2 C19 C24 140.6(4) . . . . ?
Sn1 P3 C25 C26 111.4(4) . . . . ?
Sn1 P3 C25 C30 -64.6(5) . . . . ?
Sn1 P3 C31 C32 15.8(5) . . . . ?
Sn1 P3 C31 C36 -162.7(4) . . . . ?
P1 C1 C2 C3 -179.2(5) . . . . ?
P1 C1 C6 C5 179.3(5) . . . . ?
P1 C7 C8 C9 -178.8(4) . . . . ?
P1 C7 C12 C11 179.3(5) . . . . ?
P2 C13 C14 C15 179.3(4) . . . . ?
P2 C13 C18 C17 -177.9(4) . . . . ?
P2 C19 C20 C21 -173.5(4) . . . . ?
P2 C19 C24 C23 173.4(5) . . . . ?
P3 C25 C26 C27 -176.5(5) . . . . ?
P3 C25 C30 C29 175.1(5) . . . . ?
P3 C31 C32 C33 -176.8(5) . . . . ?
P3 C31 C36 C35 176.9(4) . . . . ?
C1 P1 C7 C8 -76.6(5) . . . . ?
C1 P1 C7 C12 105.4(5) . . . . ?
C1 C2 C3 C4 0.1(10) . . . . ?
C2 C1 C6 C5 1.0(9) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 C1 -0.4(10) . . . . ?
C6 C1 C2 C3 -0.8(9) . . . . ?
C7 P1 C1 C2 -138.7(5) . . . . ?
C7 P1 C1 C6 43.0(6) . . . . ?
C7 C8 C9 C10 -0.7(9) . . . . ?
C8 C7 C12 C11 1.1(9) . . . . ?
C8 C9 C10 C11 1.7(9) . . . . ?
C9 C10 C11 C12 -1.3(10) . . . . ?
C10 C11 C12 C7 -0.1(10) . . . . ?
C12 C7 C8 C9 -0.7(8) . . . . ?
C13 P2 C19 C20 -153.2(4) . . . . ?
C13 P2 C19 C24 33.4(5) . . . . ?
C13 C14 C15 C16 -0.7(9) . . . . ?
C14 C13 C18 C17 1.5(8) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C15 C16 C17 C18 1.3(9) . . . . ?
C16 C17 C18 C13 -2.1(9) . . . . ?
C18 C13 C14 C15 -0.1(8) . . . . ?
C19 P2 C13 C14 -123.6(4) . . . . ?
C19 P2 C13 C18 55.8(5) . . . . ?
C19 C20 C21 C22 0.0(9) . . . . ?
C20 C19 C24 C23 -0.1(9) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
C21 C22 C23 C24 0.3(9) . . . . ?
C22 C23 C24 C19 -0.1(10) . . . . ?
C24 C19 C20 C21 0.2(8) . . . . ?
C25 P3 C31 C32 -88.2(5) . . . . ?
C25 P3 C31 C36 93.3(4) . . . . ?
C25 C26 C27 C28 1.4(9) . . . . ?
C26 C25 C30 C29 -1.0(8) . . . . ?
C26 C27 C28 C29 -1.2(9) . . . . ?
C27 C28 C29 C30 -0.1(9) . . . . ?
C28 C29 C30 C25 1.2(9) . . . . ?
C30 C25 C26 C27 -0.3(9) . . . . ?
C31 P3 C25 C26 -137.2(5) . . . . ?
C31 P3 C25 C30 46.8(5) . . . . ?
C31 C32 C33 C34 -0.6(9) . . . . ?
C32 C31 C36 C35 -1.6(8) . . . . ?
C32 C33 C34 C35 -0.6(9) . . . . ?
C33 C34 C35 C36 0.7(9) . . . . ?
C34 C35 C36 C31 0.5(9) . . . . ?
C36 C31 C32 C33 1.7(8) . . . . ?
B1 P1 C1 C2 -17.5(6) . . . . ?
B1 P1 C1 C6 164.2(5) . . . . ?
B1 P1 C7 C8 164.0(5) . . . . ?
B1 P1 C7 C12 -14.1(6) . . . . ?
B2 P2 C13 C14 -11.5(5) . . . . ?
B2 P2 C13 C18 167.9(5) . . . . ?
B2 P2 C19 C20 92.3(5) . . . . ?
B2 P2 C19 C24 -81.1(5) . . . . ?
B3 P3 C25 C26 -20.6(6) . . . . ?
B3 P3 C25 C30 163.4(5) . . . . ?
B3 P3 C31 C32 154.2(5) . . . . ?
B3 P3 C31 C36 -24.3(5) . . . . ?
Li1 O1A C37A C38A -166(2) . . . . ?
Li1 O1A C40A C39A 154(3) . . . . ?
Li1 O1B C37B C38B -165(3) . . . . ?
Li1 O1B C40B C39B 166(3) . . . . ?
O1A C37A C38A C39A 4(3) . . . . ?
C37A O1A C40A C39A -24(3) . . . . ?
C37A C38A C39A C40A -18(3) . . . . ?
C38A C39A C40A O1A 25(3) . . . . ?
C40A O1A C37A C38A 12(3) . . . . ?
O1B C37B C38B C39B -9(3) . . . . ?
C37B O1B C40B C39B -11(3) . . . . ?
C37B C38B C39B C40B 2(3) . . . . ?
C38B C39B C40B O1B 5(3) . . . . ?
C40B O1B C37B C38B 12(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.020
_oxdiff_exptl_absorpt_empirical_full_min 0.973
####################################################################### 
# 
# 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_kji170053_2
_database_code_depnum_ccdc_archive 'CCDC 2217487'
loop_
_audit_author_name
_audit_author_address
'Paul G. Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_audit_creation_date             2017-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:44:14 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H61 B3 Na O P3 Sn'
_chemical_formula_sum            'C22 H61 B3 Na O P3 Sn'
_chemical_formula_weight         608.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H51 B3 P3 Sn1'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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      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                   10.9480(3)
_cell_length_b                   15.5585(3)
_cell_length_c                   20.1127(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.156(2)
_cell_angle_gamma                90
_cell_volume                     3416.88(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10719
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.3160
_cell_measurement_theta_min      3.8320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28063
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.831
_diffrn_reflns_theta_min         3.215
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  52.00   1.00    4.50    --   10.16 -99.00-180.00   56
  2  ω    -16.00  86.00   1.00    4.50    --   10.16  38.00-120.00  102
  3  ω    -36.00  92.00   1.00    4.50    --   10.16  19.00-180.00  128
  4  ω     -4.00  34.00   1.00    4.50    --   10.16 -99.00  60.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0320603000
_diffrn_orient_matrix_UB_12      -0.0035740000
_diffrn_orient_matrix_UB_13      0.0292846000
_diffrn_orient_matrix_UB_21      0.0469421000
_diffrn_orient_matrix_UB_22      0.0236302000
_diffrn_orient_matrix_UB_23      0.0180028000
_diffrn_orient_matrix_UB_31      -0.0314602000
_diffrn_orient_matrix_UB_32      0.0388222000
_diffrn_orient_matrix_UB_33      -0.0082542000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6068
_reflns_number_total             7728
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         7728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.078
_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)+(0.0282P)²+1.4508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0784
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H) groups, All B(H,H) groups, All C(H,H,H) groups, All C(H,H,H,H,H,H,
  H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B)
2.c Idealised Me refined as rotating group:
 C2(H2D,H2E,H2F), C3(H3D,H3E,H3F), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.49557(2) 0.38982(2) 0.38212(2) 0.01973(6) Uani 1 1 d . . . . .
P1 P 0.59761(6) 0.23875(4) 0.40924(3) 0.02149(15) Uani 1 1 d . . . . .
P2 P 0.62873(6) 0.44757(4) 0.28782(3) 0.02341(15) Uani 1 1 d . . . . .
P3 P 0.28516(6) 0.35361(4) 0.31553(3) 0.02142(15) Uani 1 1 d . . . . .
Na1 Na 0.99272(9) 0.15092(6) 0.36896(5) 0.0257(2) Uani 1 1 d . . . . .
B1 B 0.7680(3) 0.2171(2) 0.39295(18) 0.0304(7) Uani 1 1 d . . . . .
H1A H 0.791(3) 0.161(2) 0.4247(16) 0.046 Uiso 1 1 d R . . . .
H1B H 0.774(3) 0.2043(19) 0.3394(16) 0.046 Uiso 1 1 d R . . . .
B2 B 0.5483(3) 0.5063(2) 0.21057(18) 0.0335(8) Uani 1 1 d . . . . .
H2A H 0.470(3) 0.546(2) 0.2265(16) 0.050 Uiso 1 1 d R . . . .
H2B H 0.626(3) 0.545(2) 0.1922(15) 0.050 Uiso 1 1 d R . . . .
B3 B 0.1962(3) 0.2507(2) 0.3394(2) 0.0347(8) Uani 1 1 d . . . . .
H3A H 0.096(3) 0.268(2) 0.3257(16) 0.052 Uiso 1 1 d R . . . .
O1 O 1.05491(18) 0.11521(12) 0.47891(10) 0.0348(5) Uani 1 1 d . . . . .
C1 C 0.5039(3) 0.14358(16) 0.38280(13) 0.0273(6) Uani 1 1 d . . . . .
H1 H 0.4191 0.1549 0.3929 0.033 Uiso 1 1 calc R . . . .
C2 C 0.5056(3) 0.13029(18) 0.30794(14) 0.0361(7) Uani 1 1 d . . . . .
H2D H 0.4738 0.1806 0.2851 0.054 Uiso 1 1 calc GR . . . .
H2E H 0.4559 0.0815 0.2948 0.054 Uiso 1 1 calc GR . . . .
H2F H 0.5882 0.1204 0.2968 0.054 Uiso 1 1 calc GR . . . .
C3 C 0.5466(3) 0.06199(17) 0.42000(15) 0.0355(7) Uani 1 1 d . . . . .
H3D H 0.6320 0.0529 0.4146 0.053 Uiso 1 1 calc GR . . . .
H3E H 0.5004 0.0137 0.4022 0.053 Uiso 1 1 calc GR . . . .
H3F H 0.5341 0.0682 0.4665 0.053 Uiso 1 1 calc GR . . . .
C4 C 0.5920(3) 0.23861(18) 0.50148(14) 0.0315(7) Uani 1 1 d . . . . .
H4 H 0.6316 0.1854 0.5178 0.038 Uiso 1 1 calc R . . . .
C5 C 0.6656(3) 0.31244(19) 0.53361(15) 0.0430(8) Uani 1 1 d . . . . .
H5A H 0.7478 0.3105 0.5200 0.064 Uiso 1 1 calc GR . . . .
H5B H 0.6672 0.3074 0.5812 0.064 Uiso 1 1 calc GR . . . .
H5C H 0.6283 0.3660 0.5199 0.064 Uiso 1 1 calc GR . . . .
C6 C 0.4621(3) 0.2372(2) 0.52385(16) 0.0436(8) Uani 1 1 d . . . . .
H6A H 0.4197 0.2883 0.5086 0.065 Uiso 1 1 calc GR . . . .
H6B H 0.4650 0.2347 0.5716 0.065 Uiso 1 1 calc GR . . . .
H6C H 0.4198 0.1876 0.5054 0.065 Uiso 1 1 calc GR . . . .
C7 C 0.7448(2) 0.37323(17) 0.25777(15) 0.0303(6) Uani 1 1 d . . . . .
H7 H 0.7919 0.3495 0.2968 0.036 Uiso 1 1 calc R . . . .
C8 C 0.6854(3) 0.29877(19) 0.21866(15) 0.0373(7) Uani 1 1 d . . . . .
H8A H 0.6273 0.2710 0.2450 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.7472 0.2583 0.2081 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.6442 0.3200 0.1782 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.8336(3) 0.4201(2) 0.2156(2) 0.0618(11) Uani 1 1 d . . . . .
H9A H 0.7889 0.4470 0.1783 0.093 Uiso 1 1 calc GR . . . .
H9B H 0.8910 0.3798 0.1996 0.093 Uiso 1 1 calc GR . . . .
H9C H 0.8769 0.4632 0.2421 0.093 Uiso 1 1 calc GR . . . .
C10 C 0.7216(3) 0.53015(19) 0.33535(16) 0.0385(7) Uani 1 1 d . . . . .
H10 H 0.7739 0.5574 0.3039 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6399(4) 0.60015(19) 0.36074(19) 0.0519(9) Uani 1 1 d . . . . .
H11A H 0.5857 0.6209 0.3246 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.6898 0.6466 0.3786 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.5928 0.5771 0.3950 0.078 Uiso 1 1 calc GR . . . .
C12 C 0.8065(3) 0.4925(2) 0.39177(18) 0.0539(10) Uani 1 1 d . . . . .
H12A H 0.7585 0.4644 0.4234 0.081 Uiso 1 1 calc GR . . . .
H12B H 0.8535 0.5379 0.4136 0.081 Uiso 1 1 calc GR . . . .
H12C H 0.8609 0.4516 0.3737 0.081 Uiso 1 1 calc GR . . . .
C13 C 0.1936(2) 0.44591(17) 0.34314(15) 0.0289(6) Uani 1 1 d . . . . .
H13 H 0.1113 0.4399 0.3211 0.035 Uiso 1 1 calc R . . . .
C14 C 0.1795(3) 0.4431(2) 0.41818(16) 0.0448(8) Uani 1 1 d . . . . .
H14A H 0.1439 0.3891 0.4296 0.067 Uiso 1 1 calc GR . . . .
H14B H 0.1273 0.4892 0.4303 0.067 Uiso 1 1 calc GR . . . .
H14C H 0.2585 0.4491 0.4418 0.067 Uiso 1 1 calc GR . . . .
C15 C 0.2418(3) 0.53332(17) 0.32280(16) 0.0361(7) Uani 1 1 d . . . . .
H15A H 0.3217 0.5426 0.3446 0.054 Uiso 1 1 calc GR . . . .
H15B H 0.1872 0.5776 0.3357 0.054 Uiso 1 1 calc GR . . . .
H15C H 0.2469 0.5347 0.2754 0.054 Uiso 1 1 calc GR . . . .
C16 C 0.2781(2) 0.36613(17) 0.22356(13) 0.0259(6) Uani 1 1 d . . . . .
H16 H 0.3204 0.4196 0.2135 0.031 Uiso 1 1 calc R . . . .
C17 C 0.3431(3) 0.29236(19) 0.19115(14) 0.0338(7) Uani 1 1 d . . . . .
H17A H 0.4270 0.2902 0.2087 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.3401 0.3012 0.1438 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.3034 0.2392 0.2005 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.1470(3) 0.3724(2) 0.19302(16) 0.0390(7) Uani 1 1 d . . . . .
H18A H 0.1024 0.3219 0.2042 0.058 Uiso 1 1 calc GR . . . .
H18B H 0.1475 0.3769 0.1454 0.058 Uiso 1 1 calc GR . . . .
H18C H 0.1083 0.4223 0.2102 0.058 Uiso 1 1 calc GR . . . .
C19 C 1.1612(3) 0.0645(2) 0.49853(16) 0.0451(8) Uani 1 1 d . . . . .
H19A H 1.1404 0.0216 0.5308 0.054 Uiso 1 1 calc R . . . .
H19B H 1.2248 0.1011 0.5193 0.054 Uiso 1 1 calc R . . . .
C20 C 1.2066(3) 0.0217(2) 0.43900(17) 0.0436(8) Uani 1 1 d . . . . .
H20A H 1.2301 0.0645 0.4080 0.065 Uiso 1 1 calc GR . . . .
H20B H 1.1428 -0.0136 0.4182 0.065 Uiso 1 1 calc GR . . . .
H20C H 1.2761 -0.0135 0.4524 0.065 Uiso 1 1 calc GR . . . .
C21 C 1.0100(3) 0.1639(2) 0.53248(15) 0.0420(8) Uani 1 1 d . . . . .
H21A H 1.0271 0.1327 0.5739 0.050 Uiso 1 1 calc R . . . .
H21B H 0.9219 0.1697 0.5251 0.050 Uiso 1 1 calc R . . . .
C22 C 1.0657(4) 0.2512(2) 0.53926(18) 0.0573(10) Uani 1 1 d . . . . .
H22A H 1.0473 0.2830 0.4989 0.086 Uiso 1 1 calc GR . . . .
H22B H 1.1529 0.2460 0.5474 0.086 Uiso 1 1 calc GR . . . .
H22C H 1.0328 0.2808 0.5758 0.086 Uiso 1 1 calc GR . . . .
H1C H 0.827(4) 0.272(3) 0.409(2) 0.086 Uiso 1 1 d R . . . .
H2C H 0.515(4) 0.453(3) 0.174(2) 0.086 Uiso 1 1 d R . . . .
H3B H 0.207(4) 0.239(3) 0.395(2) 0.086 Uiso 1 1 d R . . . .
H3C H 0.224(4) 0.195(3) 0.311(2) 0.086 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 P1 2.6424(7) . ?
Sn1 P2 2.6325(7) . ?
Sn1 P3 2.6401(7) . ?
P1 B1 1.947(3) . ?
P1 C1 1.857(3) . ?
P1 C4 1.861(3) . ?
P2 B2 1.956(3) . ?
P2 C7 1.852(3) . ?
P2 C10 1.859(3) . ?
P3 B3 1.952(3) . ?
P3 C13 1.859(3) . ?
P3 C16 1.856(3) . ?
Na1 B1 2.742(4) . ?
Na1 H1A 2.55(3) . ?
Na1 H1B 2.57(3) . ?
Na1 B2 2.779(3) 2_645 ?
Na1 B3 2.814(3) 1_655 ?
Na1 O1 2.333(2) . ?
B1 H1A 1.10(3) . ?
B1 H1B 1.10(3) . ?
B1 H1C 1.10(4) . ?
B2 Na1 2.779(3) 2_655 ?
B2 H2A 1.12(3) . ?
B2 H2B 1.13(3) . ?
B2 H2C 1.15(4) . ?
B3 Na1 2.814(3) 1_455 ?
B3 H3A 1.14(3) . ?
B3 H3B 1.14(4) . ?
B3 H3C 1.10(4) . ?
O1 C19 1.437(4) . ?
O1 C21 1.433(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.521(4) . ?
C1 C3 1.530(4) . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C2 H2F 0.9600 . ?
C3 H3D 0.9600 . ?
C3 H3E 0.9600 . ?
C3 H3F 0.9600 . ?
C4 H4 0.9800 . ?
C4 C5 1.520(4) . ?
C4 C6 1.522(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.520(4) . ?
C7 C9 1.522(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.521(5) . ?
C10 C12 1.531(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.529(4) . ?
C13 C15 1.525(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.522(4) . ?
C16 C18 1.523(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.487(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.490(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
P2 Sn1 P1 101.79(2) . . ?
P2 Sn1 P3 102.46(2) . . ?
P3 Sn1 P1 104.78(2) . . ?
B1 P1 Sn1 120.99(11) . . ?
C1 P1 Sn1 115.69(9) . . ?
C1 P1 B1 109.30(14) . . ?
C1 P1 C4 103.12(13) . . ?
C4 P1 Sn1 99.37(9) . . ?
C4 P1 B1 105.60(15) . . ?
B2 P2 Sn1 119.40(11) . . ?
C7 P2 Sn1 116.80(9) . . ?
C7 P2 B2 108.20(15) . . ?
C7 P2 C10 103.70(14) . . ?
C10 P2 Sn1 100.15(10) . . ?
C10 P2 B2 106.47(15) . . ?
B3 P3 Sn1 118.86(12) . . ?
C13 P3 Sn1 98.80(9) . . ?
C13 P3 B3 105.73(14) . . ?
C16 P3 Sn1 117.06(9) . . ?
C16 P3 B3 110.22(15) . . ?
C16 P3 C13 103.43(13) . . ?
B1 Na1 H1A 23.6(7) . . ?
B1 Na1 H1B 23.7(7) . . ?
B1 Na1 B2 107.21(11) . 2_645 ?
B1 Na1 B3 124.34(11) . 1_655 ?
H1A Na1 H1B 42.2(10) . . ?
B2 Na1 H1A 101.2(7) 2_645 . ?
B2 Na1 H1B 91.1(7) 2_645 . ?
B2 Na1 B3 114.99(12) 2_645 1_655 ?
B3 Na1 H1A 141.4(7) 1_655 . ?
B3 Na1 H1B 120.9(7) 1_655 . ?
O1 Na1 B1 97.27(10) . . ?
O1 Na1 H1A 78.5(7) . . ?
O1 Na1 H1B 120.0(7) . . ?
O1 Na1 B2 112.13(10) . 2_645 ?
O1 Na1 B3 98.65(10) . 1_655 ?
P1 B1 Na1 167.82(18) . . ?
P1 B1 H1A 102.9(16) . . ?
P1 B1 H1B 108.6(16) . . ?
P1 B1 H1C 112(2) . . ?
Na1 B1 H1A 68.4(16) . . ?
Na1 B1 H1B 69.2(16) . . ?
Na1 B1 H1C 80(2) . . ?
H1A B1 H1B 113(2) . . ?
H1A B1 H1C 109(3) . . ?
H1B B1 H1C 111(3) . . ?
P2 B2 Na1 151.67(19) . 2_655 ?
P2 B2 H2A 109.8(16) . . ?
P2 B2 H2B 101.7(16) . . ?
P2 B2 H2C 106(2) . . ?
Na1 B2 H2A 67.9(16) 2_655 . ?
Na1 B2 H2B 58.1(16) 2_655 . ?
Na1 B2 H2C 100(2) 2_655 . ?
H2A B2 H2B 114(2) . . ?
H2A B2 H2C 112(3) . . ?
H2B B2 H2C 112(3) . . ?
P3 B3 Na1 157.08(18) . 1_455 ?
P3 B3 H3A 103.2(16) . . ?
P3 B3 H3B 111(2) . . ?
P3 B3 H3C 111(2) . . ?
Na1 B3 H3A 54.9(16) 1_455 . ?
Na1 B3 H3B 74(2) 1_455 . ?
Na1 B3 H3C 86(2) 1_455 . ?
H3A B3 H3B 108(3) . . ?
H3A B3 H3C 111(3) . . ?
H3B B3 H3C 112(3) . . ?
C19 O1 Na1 124.46(19) . . ?
C21 O1 Na1 119.62(17) . . ?
C21 O1 C19 113.5(2) . . ?
P1 C1 H1 108.0 . . ?
C2 C1 P1 110.21(19) . . ?
C2 C1 H1 108.0 . . ?
C2 C1 C3 110.2(2) . . ?
C3 C1 P1 112.25(19) . . ?
C3 C1 H1 108.0 . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
C1 C2 H2F 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
C1 C3 H3D 109.5 . . ?
C1 C3 H3E 109.5 . . ?
C1 C3 H3F 109.5 . . ?
H3D C3 H3E 109.5 . . ?
H3D C3 H3F 109.5 . . ?
H3E C3 H3F 109.5 . . ?
P1 C4 H4 106.8 . . ?
C5 C4 P1 111.6(2) . . ?
C5 C4 H4 106.8 . . ?
C5 C4 C6 111.3(3) . . ?
C6 C4 P1 113.2(2) . . ?
C6 C4 H4 106.8 . . ?
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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P2 C7 H7 107.9 . . ?
C8 C7 P2 111.53(19) . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C9 110.1(3) . . ?
C9 C7 P2 111.3(2) . . ?
C9 C7 H7 107.9 . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10 107.0 . . ?
C11 C10 P2 110.8(2) . . ?
C11 C10 H10 107.0 . . ?
C11 C10 C12 111.4(3) . . ?
C12 C10 P2 113.4(2) . . ?
C12 C10 H10 107.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C13 H13 106.8 . . ?
C14 C13 P3 111.58(19) . . ?
C14 C13 H13 106.8 . . ?
C15 C13 P3 113.9(2) . . ?
C15 C13 H13 106.8 . . ?
C15 C13 C14 110.6(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 H16 108.0 . . ?
C17 C16 P3 111.14(18) . . ?
C17 C16 H16 108.0 . . ?
C17 C16 C18 109.4(2) . . ?
C18 C16 P3 112.2(2) . . ?
C18 C16 H16 108.0 . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 H19A 109.7 . . ?
O1 C19 H19B 109.7 . . ?
O1 C19 C20 109.7(2) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
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 . . ?
O1 C21 H21A 109.0 . . ?
O1 C21 H21B 109.0 . . ?
O1 C21 C22 113.0(3) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.039
_oxdiff_exptl_absorpt_empirical_full_min 0.976
####################################################################### 
# 
# 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_kji150020_fa
_database_code_depnum_ccdc_archive 'CCDC 2217490'
loop_
_audit_author_name
_audit_author_address
'Paul G. Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_audit_creation_date             2015-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H75 B3 Li O3 P3 Sn'
_chemical_formula_sum            'C30 H75 B3 Li O3 P3 Sn'
_chemical_formula_weight         734.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H76 B3 Li1 O3 P3 Sn1'
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'
Li Li 0.0008 0.0003 '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                   12.40488(9)
_cell_length_b                   20.31668(13)
_cell_length_c                   17.70719(13)
_cell_angle_alpha                90
_cell_angle_beta                 109.9907(8)
_cell_angle_gamma                90
_cell_volume                     4193.79(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15356
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.7710
_cell_measurement_theta_min      3.4100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.107
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30391
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.962
_diffrn_reflns_theta_min         3.433
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -34.00    5.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.5905   19.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.5905  -77.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.5905 -125.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00   77.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega   49.00   75.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   22.00   96.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   74.00  162.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega  132.00  167.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega   53.00   80.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   30.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 11 omega   22.00  124.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
 13 omega   24.00   50.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   79.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
 15 omega   83.00  118.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
 16 omega   17.00   55.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
 17 omega   27.00   76.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
 18 omega   89.00  156.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   60.0000 67

#__ type_ start__ end____ width___ exp.time_
 19 omega   93.00  119.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega  124.00  150.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   31.00   57.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   12.00   84.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   57.0000    0.0000 72

#__ type_ start__ end____ width___ exp.time_
 23 omega   12.00  116.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   57.0000  150.0000 104
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0312575000
_diffrn_orient_matrix_UB_12      0.0624326000
_diffrn_orient_matrix_UB_13      0.0524337000
_diffrn_orient_matrix_UB_21      0.0961363000
_diffrn_orient_matrix_UB_22      0.0153136000
_diffrn_orient_matrix_UB_23      -0.0340220000
_diffrn_orient_matrix_UB_31      -0.0850148000
_diffrn_orient_matrix_UB_32      0.0402474000
_diffrn_orient_matrix_UB_33      -0.0683113000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6441
_reflns_number_total             7442
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7442
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.034
_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)+(0.0309P)²+0.8992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0664
_refine_special_details          
;
The four carbon atoms of one coordinated THF 
molecule have been modeled as disordered over two 
positions. The occupancies of the two parts were 
allowed to refine with isotropic atom treatment. 
Upon convergence, the occupancies were fixed 
before anisotropy was introduced to the model. 
EADP, SADI and RIGU restraints were applied to the 
disordered atoms as appropriate.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C19B \\sim O1-C19A
 with sigma of 0.02
 O1-C22A \\sim O1-C22B
 with sigma of 0.02
 C21B-C22B \\sim C22A-C21A
 with sigma of 0.02
 C20A-C21A \\sim C21B-C20B
 with sigma of 0.02
 C19A-C20A \\sim C20B-C19B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19B) = Uanis(C19A)
Uanis(C20B) = Uanis(C20A)
Uanis(C21B) = Uanis(C21A)
Uanis(C22B) = Uanis(C22A)
4. Rigid body (RIGU) restrains
 C19B, C22B, C19A, C22A, C20B, C21B, C20A, C21A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C19B(0.49775) H19A(0.49775) H19B(0.49775) C20B(0.49775)
 H20A(0.49775) H20B(0.49775) C21B(0.49775) H21A(0.49775) H21B(0.49775)
 C22B(0.49775) H22A(0.49775) H22B(0.49775) C19A(0.50225) H19C(0.50225)
 H19D(0.50225) C20A(0.50225) H20C(0.50225) H20D(0.50225) C21A(0.50225)
 H21C(0.50225) H21D(0.50225) C22A(0.50225) H22C(0.50225) H22D(0.50225)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16)
6.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C19B(H19A,H19B),
 C20B(H20A,H20B), C21B(H21A,H21B), C22B(H22A,H22B), C19A(H19C,H19D), C20A(H20C,
 H20D), C21A(H21C,H21D), C22A(H22C,H22D)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.28747(2) 0.61506(2) 0.80667(2) 0.02117(6) Uani 1 1 d . . . . .
P1 P 0.27253(5) 0.55707(3) 0.67036(3) 0.02149(12) Uani 1 1 d . . . . .
P2 P 0.15254(5) 0.54409(3) 0.86039(3) 0.02534(13) Uani 1 1 d . . . . .
P3 P 0.17599(5) 0.72609(3) 0.76133(3) 0.02231(12) Uani 1 1 d . . . . .
O1 O 0.50959(15) 0.66657(11) 0.53088(12) 0.0458(5) Uani 1 1 d D . . . .
O2 O 0.29604(17) 0.74991(10) 0.46594(13) 0.0442(5) Uani 1 1 d . . . . .
O3 O 0.29657(16) 0.62104(11) 0.38234(11) 0.0420(5) Uani 1 1 d . . . . .
C1 C 0.4183(2) 0.51964(13) 0.70028(15) 0.0300(5) Uani 1 1 d . . . . .
H1 H 0.4229 0.4962 0.6531 0.036 Uiso 1 1 calc R . . . .
C2 C 0.5107(2) 0.57230(15) 0.72111(18) 0.0401(6) Uani 1 1 d . . . . .
H2A H 0.4956 0.6026 0.6771 0.060 Uiso 1 1 calc GR . . . .
H2B H 0.5842 0.5521 0.7310 0.060 Uiso 1 1 calc GR . . . .
H2C H 0.5108 0.5955 0.7683 0.060 Uiso 1 1 calc GR . . . .
C3 C 0.4392(2) 0.46913(14) 0.76715(17) 0.0382(6) Uani 1 1 d . . . . .
H3A H 0.4313 0.4898 0.8137 0.057 Uiso 1 1 calc GR . . . .
H3B H 0.5152 0.4515 0.7804 0.057 Uiso 1 1 calc GR . . . .
H3C H 0.3841 0.4342 0.7495 0.057 Uiso 1 1 calc GR . . . .
C4 C 0.1763(2) 0.48479(12) 0.63829(14) 0.0266(5) Uani 1 1 d . . . . .
H4 H 0.1902 0.4558 0.6849 0.032 Uiso 1 1 calc R . . . .
C5 C 0.0516(2) 0.50627(14) 0.61074(16) 0.0319(6) Uani 1 1 d . . . . .
H5A H 0.0367 0.5287 0.6538 0.048 Uiso 1 1 calc GR . . . .
H5B H 0.0029 0.4683 0.5954 0.048 Uiso 1 1 calc GR . . . .
H5C H 0.0363 0.5354 0.5656 0.048 Uiso 1 1 calc GR . . . .
C6 C 0.2020(2) 0.44598(13) 0.57241(17) 0.0354(6) Uani 1 1 d . . . . .
H6A H 0.1991 0.4750 0.5290 0.053 Uiso 1 1 calc GR . . . .
H6B H 0.1460 0.4117 0.5530 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.2771 0.4268 0.5939 0.053 Uiso 1 1 calc GR . . . .
C7 C 0.2336(2) 0.54881(15) 0.97024(15) 0.0396(6) Uani 1 1 d . . . . .
H7 H 0.1920 0.5218 0.9970 0.047 Uiso 1 1 calc R . . . .
C8 C 0.3529(3) 0.51853(19) 0.99039(18) 0.0535(8) Uani 1 1 d . . . . .
H8A H 0.3464 0.4755 0.9669 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.3885 0.5152 1.0477 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.3990 0.5459 0.9693 0.080 Uiso 1 1 calc GR . . . .
C9 C 0.2408(3) 0.61810(17) 1.00466(18) 0.0544(9) Uani 1 1 d . . . . .
H9A H 0.2799 0.6464 0.9791 0.082 Uiso 1 1 calc GR . . . .
H9B H 0.2821 0.6170 1.0614 0.082 Uiso 1 1 calc GR . . . .
H9C H 0.1648 0.6346 0.9952 0.082 Uiso 1 1 calc GR . . . .
C10 C 0.0108(2) 0.57994(13) 0.85094(15) 0.0312(5) Uani 1 1 d . . . . .
H10 H 0.0226 0.6261 0.8680 0.037 Uiso 1 1 calc R . . . .
C11 C -0.0431(3) 0.54437(16) 0.90500(19) 0.0444(7) Uani 1 1 d . . . . .
H11A H -0.0474 0.4981 0.8934 0.067 Uiso 1 1 calc GR . . . .
H11B H -0.1190 0.5612 0.8954 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.0029 0.5514 0.9602 0.067 Uiso 1 1 calc GR . . . .
C12 C -0.0695(2) 0.57817(15) 0.76414(16) 0.0380(6) Uani 1 1 d . . . . .
H12A H -0.0358 0.6021 0.7311 0.057 Uiso 1 1 calc GR . . . .
H12B H -0.1414 0.5979 0.7603 0.057 Uiso 1 1 calc GR . . . .
H12C H -0.0819 0.5333 0.7462 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.3010(2) 0.78303(13) 0.78837(16) 0.0314(6) Uani 1 1 d . . . . .
H13 H 0.2699 0.8276 0.7756 0.038 Uiso 1 1 calc R . . . .
C14 C 0.3663(2) 0.78136(15) 0.87868(17) 0.0428(7) Uani 1 1 d . . . . .
H14A H 0.3144 0.7904 0.9070 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.4258 0.8140 0.8922 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.3997 0.7386 0.8936 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.3809(2) 0.77198(14) 0.74092(18) 0.0381(6) Uani 1 1 d . . . . .
H15A H 0.4150 0.7291 0.7529 0.057 Uiso 1 1 calc GR . . . .
H15B H 0.4402 0.8048 0.7555 0.057 Uiso 1 1 calc GR . . . .
H15C H 0.3382 0.7751 0.6845 0.057 Uiso 1 1 calc GR . . . .
C16 C 0.10567(19) 0.73883(12) 0.65156(14) 0.0251(5) Uani 1 1 d . . . . .
H16 H 0.1610 0.7271 0.6254 0.030 Uiso 1 1 calc R . . . .
C17 C 0.0718(2) 0.81091(13) 0.63179(16) 0.0367(6) Uani 1 1 d . . . . .
H17A H 0.0213 0.8245 0.6596 0.055 Uiso 1 1 calc GR . . . .
H17B H 0.0334 0.8156 0.5749 0.055 Uiso 1 1 calc GR . . . .
H17C H 0.1394 0.8379 0.6484 0.055 Uiso 1 1 calc GR . . . .
C18 C 0.0021(2) 0.69422(14) 0.61823(15) 0.0332(6) Uani 1 1 d . . . . .
H18A H 0.0254 0.6492 0.6295 0.050 Uiso 1 1 calc GR . . . .
H18B H -0.0312 0.7004 0.5612 0.050 Uiso 1 1 calc GR . . . .
H18C H -0.0536 0.7049 0.6429 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.3224(3) 0.78372(17) 0.4026(2) 0.0530(8) Uani 1 1 d . . . . .
H23A H 0.3413 0.7527 0.3674 0.064 Uiso 1 1 calc R . . . .
H23B H 0.3861 0.8139 0.4245 0.064 Uiso 1 1 calc R . . . .
C24 C 0.2133(3) 0.82031(17) 0.35857(19) 0.0494(8) Uani 1 1 d . . . . .
H24A H 0.2278 0.8576 0.3291 0.059 Uiso 1 1 calc R . . . .
H24B H 0.1570 0.7917 0.3217 0.059 Uiso 1 1 calc R . . . .
C25 C 0.1751(3) 0.84228(18) 0.4266(2) 0.0548(8) Uani 1 1 d . . . . .
H25A H 0.0924 0.8473 0.4088 0.066 Uiso 1 1 calc R . . . .
H25B H 0.2108 0.8837 0.4489 0.066 Uiso 1 1 calc R . . . .
C26 C 0.2144(3) 0.78751(17) 0.4874(2) 0.0520(8) Uani 1 1 d . . . . .
H26A H 0.2491 0.8055 0.5410 0.062 Uiso 1 1 calc R . . . .
H26B H 0.1499 0.7602 0.4865 0.062 Uiso 1 1 calc R . . . .
C27 C 0.1769(3) 0.6176(2) 0.3357(2) 0.0557(9) Uani 1 1 d . . . . .
H27A H 0.1333 0.6483 0.3559 0.067 Uiso 1 1 calc R . . . .
H27B H 0.1476 0.5735 0.3372 0.067 Uiso 1 1 calc R . . . .
C28 C 0.1697(3) 0.6356(2) 0.2520(2) 0.0571(9) Uani 1 1 d . . . . .
H28A H 0.1024 0.6164 0.2124 0.069 Uiso 1 1 calc R . . . .
H28B H 0.1679 0.6829 0.2448 0.069 Uiso 1 1 calc R . . . .
C29 C 0.2776(3) 0.6067(3) 0.2461(2) 0.0709(12) Uani 1 1 d . . . . .
H29A H 0.3095 0.6352 0.2152 0.085 Uiso 1 1 calc R . . . .
H29B H 0.2626 0.5639 0.2204 0.085 Uiso 1 1 calc R . . . .
C30 C 0.3587(3) 0.6005(2) 0.33099(19) 0.0572(9) Uani 1 1 d . . . . .
H30A H 0.3842 0.5553 0.3425 0.069 Uiso 1 1 calc R . . . .
H30B H 0.4253 0.6283 0.3393 0.069 Uiso 1 1 calc R . . . .
B1 B 0.2573(3) 0.61160(14) 0.57624(17) 0.0281(6) Uani 1 1 d . . . . .
H1A H 0.311(2) 0.6557(15) 0.5944(16) 0.034 Uiso 1 1 d R . . . .
H1B H 0.299(2) 0.5824(14) 0.5415(17) 0.034 Uiso 1 1 d R . . . .
H1C H 0.165(2) 0.6234(14) 0.5407(17) 0.034 Uiso 1 1 d R . . . .
B2 B 0.1377(3) 0.45033(15) 0.8336(2) 0.0337(6) Uani 1 1 d . . . . .
H2D H 0.118(2) 0.4259(15) 0.8846(18) 0.040 Uiso 1 1 d R . . . .
H2E H 0.072(3) 0.4421(15) 0.7732(18) 0.040 Uiso 1 1 d R . . . .
H2F H 0.225(2) 0.4346(15) 0.8319(17) 0.040 Uiso 1 1 d R . . . .
B3 B 0.0761(3) 0.75652(16) 0.81906(19) 0.0333(6) Uani 1 1 d . . . . .
H3D H 0.075(2) 0.8092(16) 0.8158(18) 0.040 Uiso 1 1 d R . . . .
H3E H 0.111(2) 0.7393(15) 0.8833(18) 0.040 Uiso 1 1 d R . . . .
H3F H -0.006(3) 0.7383(15) 0.7907(18) 0.040 Uiso 1 1 d R . . . .
Li1 Li 0.3457(4) 0.6601(2) 0.4897(3) 0.0349(10) Uani 1 1 d . . . . .
C19B C 0.5708(11) 0.7248(7) 0.5683(12) 0.053(3) Uani 0.4977 1 d D U P A 1
H19A H 0.5301 0.7475 0.5986 0.063 Uiso 0.4977 1 calc R . P A 1
H19B H 0.5801 0.7546 0.5282 0.063 Uiso 0.4977 1 calc R . P A 1
C20B C 0.6867(13) 0.7005(9) 0.6238(10) 0.066(4) Uani 0.4977 1 d D U P A 1
H20A H 0.6818 0.6770 0.6702 0.079 Uiso 0.4977 1 calc R . P A 1
H20B H 0.7433 0.7354 0.6407 0.079 Uiso 0.4977 1 calc R . P A 1
C21B C 0.7068(9) 0.6544(5) 0.5605(6) 0.059(2) Uani 0.4977 1 d D U P A 1
H21A H 0.7214 0.6790 0.5181 0.070 Uiso 0.4977 1 calc R . P A 1
H21B H 0.7699 0.6243 0.5847 0.070 Uiso 0.4977 1 calc R . P A 1
C22B C 0.5929(10) 0.6184(11) 0.5296(15) 0.061(4) Uani 0.4977 1 d D U P A 1
H22A H 0.5783 0.6023 0.4754 0.074 Uiso 0.4977 1 calc R . P A 1
H22B H 0.5919 0.5815 0.5641 0.074 Uiso 0.4977 1 calc R . P A 1
C19A C 0.5637(11) 0.7192(7) 0.5859(12) 0.053(3) Uani 0.5022 1 d D U P A 2
H19C H 0.5454 0.7162 0.6349 0.063 Uiso 0.5022 1 calc R . P A 2
H19D H 0.5397 0.7619 0.5614 0.063 Uiso 0.5022 1 calc R . P A 2
C20A C 0.6913(12) 0.7082(8) 0.6029(10) 0.066(4) Uani 0.5022 1 d D U P A 2
H20C H 0.7355 0.7186 0.6584 0.079 Uiso 0.5022 1 calc R . P A 2
H20D H 0.7186 0.7351 0.5679 0.079 Uiso 0.5022 1 calc R . P A 2
C21A C 0.6999(9) 0.6341(5) 0.5856(6) 0.059(2) Uani 0.5022 1 d D U P A 2
H21C H 0.7675 0.6244 0.5720 0.070 Uiso 0.5022 1 calc R . P A 2
H21D H 0.7000 0.6070 0.6308 0.070 Uiso 0.5022 1 calc R . P A 2
C22A C 0.5909(10) 0.6252(11) 0.5143(15) 0.061(4) Uani 0.5022 1 d D U P A 2
H22C H 0.6024 0.6384 0.4650 0.074 Uiso 0.5022 1 calc R . P A 2
H22D H 0.5659 0.5797 0.5094 0.074 Uiso 0.5022 1 calc R . P A 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 2.6349(6) . ?
Sn1 P2 2.6219(6) . ?
Sn1 P3 2.6241(6) . ?
P1 C1 1.864(2) . ?
P1 C4 1.855(2) . ?
P1 B1 1.956(3) . ?
P2 C7 1.862(3) . ?
P2 C10 1.857(3) . ?
P2 B2 1.957(3) . ?
P3 C13 1.861(3) . ?
P3 C16 1.856(2) . ?
P3 B3 1.957(3) . ?
O1 Li1 1.916(5) . ?
O1 C19B 1.439(11) . ?
O1 C22B 1.429(11) . ?
O1 C19A 1.448(11) . ?
O1 C22A 1.419(11) . ?
O2 C23 1.445(4) . ?
O2 C26 1.419(4) . ?
O2 Li1 1.926(5) . ?
O3 C27 1.432(4) . ?
O3 C30 1.440(4) . ?
O3 Li1 1.955(5) . ?
C1 H1 0.9800 . ?
C1 C2 1.519(4) . ?
C1 C3 1.521(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C5 1.519(4) . ?
C4 C6 1.529(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.528(4) . ?
C7 C9 1.525(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.525(4) . ?
C10 C12 1.520(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.526(4) . ?
C13 C15 1.520(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.531(3) . ?
C16 C18 1.517(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.507(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.505(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.509(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.500(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.497(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.500(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
B1 H1A 1.10(3) . ?
B1 H1B 1.10(3) . ?
B1 H1C 1.13(3) . ?
B1 Li1 2.381(5) . ?
B2 H2D 1.13(3) . ?
B2 H2E 1.11(3) . ?
B2 H2F 1.14(3) . ?
B3 H3D 1.07(3) . ?
B3 H3E 1.13(3) . ?
B3 H3F 1.03(3) . ?
Li1 H1A 2.04(3) . ?
Li1 H1B 2.01(3) . ?
C19B H19A 0.9700 . ?
C19B H19B 0.9700 . ?
C19B C20B 1.520(14) . ?
C20B H20A 0.9700 . ?
C20B H20B 0.9700 . ?
C20B C21B 1.545(13) . ?
C21B H21A 0.9700 . ?
C21B H21B 0.9700 . ?
C21B C22B 1.518(15) . ?
C22B H22A 0.9700 . ?
C22B H22B 0.9700 . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C20A 1.523(14) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A C21A 1.548(14) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C21A C22A 1.512(15) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?

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
P2 Sn1 P1 103.459(19) . . ?
P2 Sn1 P3 104.400(19) . . ?
P3 Sn1 P1 103.853(18) . . ?
C1 P1 Sn1 99.47(8) . . ?
C1 P1 B1 105.97(12) . . ?
C4 P1 Sn1 118.09(8) . . ?
C4 P1 C1 102.96(11) . . ?
C4 P1 B1 108.84(12) . . ?
B1 P1 Sn1 118.90(9) . . ?
C7 P2 Sn1 99.60(10) . . ?
C7 P2 B2 106.03(14) . . ?
C10 P2 Sn1 116.99(9) . . ?
C10 P2 C7 103.34(13) . . ?
C10 P2 B2 110.62(13) . . ?
B2 P2 Sn1 117.79(10) . . ?
C13 P3 Sn1 98.63(8) . . ?
C13 P3 B3 106.85(13) . . ?
C16 P3 Sn1 116.75(8) . . ?
C16 P3 C13 103.57(12) . . ?
C16 P3 B3 110.37(12) . . ?
B3 P3 Sn1 118.25(10) . . ?
C19B O1 Li1 123.8(6) . . ?
C22B O1 Li1 128.7(7) . . ?
C22B O1 C19B 107.5(9) . . ?
C19A O1 Li1 119.6(6) . . ?
C22A O1 Li1 128.2(6) . . ?
C22A O1 C19A 112.2(8) . . ?
C23 O2 Li1 118.7(2) . . ?
C26 O2 C23 108.9(2) . . ?
C26 O2 Li1 130.9(2) . . ?
C27 O3 C30 107.1(2) . . ?
C27 O3 Li1 119.8(2) . . ?
C30 O3 Li1 132.5(2) . . ?
P1 C1 H1 106.9 . . ?
C2 C1 P1 111.11(18) . . ?
C2 C1 H1 106.9 . . ?
C2 C1 C3 111.9(2) . . ?
C3 C1 P1 112.77(18) . . ?
C3 C1 H1 106.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C4 H4 108.0 . . ?
C5 C4 P1 110.44(17) . . ?
C5 C4 H4 108.0 . . ?
C5 C4 C6 111.0(2) . . ?
C6 C4 P1 111.21(17) . . ?
C6 C4 H4 108.0 . . ?
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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P2 C7 H7 106.9 . . ?
C8 C7 P2 110.9(2) . . ?
C8 C7 H7 106.9 . . ?
C9 C7 P2 113.7(2) . . ?
C9 C7 H7 106.9 . . ?
C9 C7 C8 111.0(3) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10 108.1 . . ?
C11 C10 P2 111.27(18) . . ?
C11 C10 H10 108.1 . . ?
C12 C10 P2 110.79(18) . . ?
C12 C10 H10 108.1 . . ?
C12 C10 C11 110.3(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C13 H13 106.8 . . ?
C14 C13 P3 110.7(2) . . ?
C14 C13 H13 106.8 . . ?
C15 C13 P3 114.18(18) . . ?
C15 C13 H13 106.8 . . ?
C15 C13 C14 111.3(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 H16 107.9 . . ?
C17 C16 P3 111.52(17) . . ?
C17 C16 H16 107.9 . . ?
C18 C16 P3 110.87(17) . . ?
C18 C16 H16 107.9 . . ?
C18 C16 C17 110.6(2) . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C23 H23A 111.0 . . ?
O2 C23 H23B 111.0 . . ?
O2 C23 C24 103.6(2) . . ?
H23A C23 H23B 109.0 . . ?
C24 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
C23 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C25 C24 C23 101.8(3) . . ?
C25 C24 H24A 111.4 . . ?
C25 C24 H24B 111.4 . . ?
C24 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C24 C25 C26 103.8(3) . . ?
H25A C25 H25B 109.0 . . ?
C26 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
O2 C26 C25 107.0(3) . . ?
O2 C26 H26A 110.3 . . ?
O2 C26 H26B 110.3 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
O3 C27 H27A 110.8 . . ?
O3 C27 H27B 110.8 . . ?
O3 C27 C28 104.9(2) . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
C27 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C29 C28 C27 102.7(3) . . ?
C29 C28 H28A 111.2 . . ?
C29 C28 H28B 111.2 . . ?
C28 C29 H29A 110.6 . . ?
C28 C29 H29B 110.6 . . ?
C28 C29 C30 105.8(3) . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
O3 C30 C29 106.7(3) . . ?
O3 C30 H30A 110.4 . . ?
O3 C30 H30B 110.4 . . ?
C29 C30 H30A 110.4 . . ?
C29 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
P1 B1 H1A 109.9(14) . . ?
P1 B1 H1B 104.1(15) . . ?
P1 B1 H1C 112.4(15) . . ?
P1 B1 Li1 148.32(18) . . ?
H1A B1 H1B 104(2) . . ?
H1A B1 H1C 113(2) . . ?
H1B B1 H1C 112(2) . . ?
Li1 B1 H1A 58.8(15) . . ?
Li1 B1 H1B 57.0(15) . . ?
Li1 B1 H1C 98.9(15) . . ?
P2 B2 H2D 105.2(16) . . ?
P2 B2 H2E 110.9(16) . . ?
P2 B2 H2F 105.5(16) . . ?
H2D B2 H2E 115(2) . . ?
H2D B2 H2F 111(2) . . ?
H2E B2 H2F 109(2) . . ?
P3 B3 H3D 106.4(17) . . ?
P3 B3 H3E 109.9(16) . . ?
P3 B3 H3F 108.9(17) . . ?
H3D B3 H3E 111(2) . . ?
H3D B3 H3F 110(2) . . ?
H3E B3 H3F 110(2) . . ?
O1 Li1 O2 103.7(2) . . ?
O1 Li1 O3 109.6(2) . . ?
O1 Li1 B1 116.5(2) . . ?
O1 Li1 H1A 100.5(8) . . ?
O1 Li1 H1B 108.4(8) . . ?
O2 Li1 O3 101.6(2) . . ?
O2 Li1 B1 110.5(2) . . ?
O2 Li1 H1A 95.1(9) . . ?
O2 Li1 H1B 136.4(9) . . ?
O3 Li1 B1 113.5(2) . . ?
O3 Li1 H1A 140.6(9) . . ?
O3 Li1 H1B 94.8(8) . . ?
B1 Li1 H1A 27.4(8) . . ?
B1 Li1 H1B 27.4(8) . . ?
H1A Li1 H1B 50.8(12) . . ?
O1 C19B H19A 110.7 . . ?
O1 C19B H19B 110.7 . . ?
O1 C19B C20B 105.4(12) . . ?
H19A C19B H19B 108.8 . . ?
C20B C19B H19A 110.7 . . ?
C20B C19B H19B 110.7 . . ?
C19B C20B H20A 112.8 . . ?
C19B C20B H20B 112.8 . . ?
C19B C20B C21B 94.5(11) . . ?
H20A C20B H20B 110.3 . . ?
C21B C20B H20A 112.8 . . ?
C21B C20B H20B 112.8 . . ?
C20B C21B H21A 111.5 . . ?
C20B C21B H21B 111.5 . . ?
H21A C21B H21B 109.4 . . ?
C22B C21B C20B 101.1(11) . . ?
C22B C21B H21A 111.5 . . ?
C22B C21B H21B 111.5 . . ?
O1 C22B C21B 104.7(12) . . ?
O1 C22B H22A 110.8 . . ?
O1 C22B H22B 110.8 . . ?
C21B C22B H22A 110.8 . . ?
C21B C22B H22B 110.8 . . ?
H22A C22B H22B 108.9 . . ?
O1 C19A H19C 111.0 . . ?
O1 C19A H19D 111.0 . . ?
O1 C19A C20A 103.7(10) . . ?
H19C C19A H19D 109.0 . . ?
C20A C19A H19C 111.0 . . ?
C20A C19A H19D 111.0 . . ?
C19A C20A H20C 111.0 . . ?
C19A C20A H20D 111.0 . . ?
C19A C20A C21A 103.9(13) . . ?
H20C C20A H20D 109.0 . . ?
C21A C20A H20C 111.0 . . ?
C21A C20A H20D 111.0 . . ?
C20A C21A H21C 111.7 . . ?
C20A C21A H21D 111.7 . . ?
H21C C21A H21D 109.5 . . ?
C22A C21A C20A 100.3(11) . . ?
C22A C21A H21C 111.7 . . ?
C22A C21A H21D 111.7 . . ?
O1 C22A C21A 104.6(10) . . ?
O1 C22A H22C 110.8 . . ?
O1 C22A H22D 110.8 . . ?
C21A C22A H22C 110.8 . . ?
C21A C22A H22D 110.8 . . ?
H22C C22A H22D 108.9 . . ?

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 C2 -63.71(19) . . . . ?
Sn1 P1 C1 C3 62.85(19) . . . . ?
Sn1 P1 C4 C5 72.12(18) . . . . ?
Sn1 P1 C4 C6 -164.18(15) . . . . ?
Sn1 P2 C7 C8 -61.4(2) . . . . ?
Sn1 P2 C7 C9 64.6(2) . . . . ?
Sn1 P2 C10 C11 -163.34(18) . . . . ?
Sn1 P2 C10 C12 73.5(2) . . . . ?
Sn1 P3 C13 C14 -62.43(19) . . . . ?
Sn1 P3 C13 C15 64.1(2) . . . . ?
Sn1 P3 C16 C17 -164.89(15) . . . . ?
Sn1 P3 C16 C18 71.33(19) . . . . ?
O1 C19B C20B C21B 46.4(18) . . . . ?
O1 C19A C20A C21A -24.1(19) . . . . ?
O2 C23 C24 C25 38.4(3) . . . . ?
O3 C27 C28 C29 35.0(4) . . . . ?
C1 P1 C4 C5 -179.57(17) . . . . ?
C1 P1 C4 C6 -55.9(2) . . . . ?
C4 P1 C1 C2 174.40(19) . . . . ?
C4 P1 C1 C3 -59.0(2) . . . . ?
C7 P2 C10 C11 -55.1(2) . . . . ?
C7 P2 C10 C12 -178.2(2) . . . . ?
C10 P2 C7 C8 177.7(2) . . . . ?
C10 P2 C7 C9 -56.2(3) . . . . ?
C13 P3 C16 C17 -57.8(2) . . . . ?
C13 P3 C16 C18 178.46(18) . . . . ?
C16 P3 C13 C14 177.25(19) . . . . ?
C16 P3 C13 C15 -56.3(2) . . . . ?
C23 O2 C26 C25 8.4(4) . . . . ?
C23 C24 C25 C26 -33.1(4) . . . . ?
C24 C25 C26 O2 16.2(4) . . . . ?
C26 O2 C23 C24 -29.7(4) . . . . ?
C27 O3 C30 C29 18.9(4) . . . . ?
C27 C28 C29 C30 -23.1(4) . . . . ?
C28 C29 C30 O3 3.5(5) . . . . ?
C30 O3 C27 C28 -34.0(4) . . . . ?
B1 P1 C1 C2 60.2(2) . . . . ?
B1 P1 C1 C3 -173.28(19) . . . . ?
B1 P1 C4 C5 -67.4(2) . . . . ?
B1 P1 C4 C6 56.3(2) . . . . ?
B2 P2 C7 C8 61.3(3) . . . . ?
B2 P2 C7 C9 -172.7(2) . . . . ?
B2 P2 C10 C11 58.0(2) . . . . ?
B2 P2 C10 C12 -65.1(2) . . . . ?
B3 P3 C13 C14 60.7(2) . . . . ?
B3 P3 C13 C15 -172.8(2) . . . . ?
B3 P3 C16 C17 56.3(2) . . . . ?
B3 P3 C16 C18 -67.5(2) . . . . ?
Li1 O1 C19B C20B 154.4(10) . . . . ?
Li1 O1 C22B C21B 172.7(7) . . . . ?
Li1 O1 C19A C20A -178.9(11) . . . . ?
Li1 O1 C22A C21A -156.8(7) . . . . ?
Li1 O2 C23 C24 137.8(3) . . . . ?
Li1 O2 C26 C25 -156.9(3) . . . . ?
Li1 O3 C27 C28 138.5(3) . . . . ?
Li1 O3 C30 C29 -152.2(3) . . . . ?
C19B O1 C22B C21B -6(2) . . . . ?
C19B C20B C21B C22B -48.3(19) . . . . ?
C20B C21B C22B O1 36(2) . . . . ?
C22B O1 C19B C20B -27(2) . . . . ?
C19A O1 C22A C21A 23(2) . . . . ?
C19A C20A C21A C22A 37(2) . . . . ?
C20A C21A C22A O1 -37(2) . . . . ?
C22A O1 C19A C20A 1(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 1 0.0435 -1.0006 0.0012 0.9986 0.0212 -0.1302 0.0169
-1 1 0 0.0846 -1.0005 1.0015 -0.0009 0.0312 -0.0808 0.1254
-1 0 -2 0.0945 -0.9986 0.0000 -2.0015 -0.1362 -0.0279 0.2216
0 -2 1 0.1025 0.0004 -2.0009 0.9989 -0.0725 -0.0646 -0.1488
0 1 0 0.1218 -0.0005 1.0006 0.0005 0.0625 0.0153 0.0403
0 -1 1 0.0949 -0.0002 -1.0003 0.9995 -0.0100 -0.0493 -0.1085
0 1 -1 0.0899 0.0002 1.0003 -0.9995 0.0100 0.0493 0.1085
0 -1 0 0.1078 0.0005 -1.0006 -0.0005 -0.0625 -0.0153 -0.0403
0 -1 -1 0.0997 0.0012 -1.0011 -1.0006 -0.1149 0.0188 0.0280
0 1 1 0.1087 -0.0012 1.0011 1.0006 0.1149 -0.0188 -0.0280
1 0 -1 0.0375 1.0006 -0.0012 -0.9986 -0.0212 0.1302 -0.0169

_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_kji170036
_database_code_depnum_ccdc_archive 'CCDC 2217491'
loop_
_audit_author_name
_audit_author_address
'Paul G. Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_audit_creation_date             2017-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:34:44 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H114 B6 K2 O4 P6 Sn2'
_chemical_formula_sum            'C88 H114 B6 K2 O4 P6 Sn2'
_chemical_formula_weight         1802.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H39 P3 Sn1'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.5263(4)
_cell_length_b                   12.8410(6)
_cell_length_c                   16.3428(5)
_cell_angle_alpha                83.991(3)
_cell_angle_beta                 75.367(3)
_cell_angle_gamma                62.619(4)
_cell_volume                     2258.33(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11581
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      26.9530
_cell_measurement_theta_min      3.5340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36224
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.831
_diffrn_reflns_theta_min         3.284
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  52.00   1.00   45.00    --   10.16 -99.00 -30.00   56
  2  ω     31.00  78.00   1.00   45.00    --   10.16-144.00 149.00   47
  3  ω    -71.00  56.00   1.00   45.00    --   10.16 -19.00 150.00  127
  4  ω    -36.00  92.00   1.00   45.00    --   10.16  19.00 -30.00  128
  5  ω    -58.00 -10.00   1.00   45.00    --   10.16 144.00-156.00   48
  6  ω    -66.00  37.00   1.00   45.00    --   10.16 -38.00   0.00  103
  7  ω    -16.00  86.00   1.00   45.00    --   10.16  38.00-180.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0123752000
_diffrn_orient_matrix_UB_12      -0.0042729000
_diffrn_orient_matrix_UB_13      0.0447083000
_diffrn_orient_matrix_UB_21      -0.0169009000
_diffrn_orient_matrix_UB_22      -0.0450551000
_diffrn_orient_matrix_UB_23      -0.0024825000
_diffrn_orient_matrix_UB_31      0.0621134000
_diffrn_orient_matrix_UB_32      -0.0426861000
_diffrn_orient_matrix_UB_33      -0.0027299000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7863
_reflns_number_total             10194
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10194
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.029
_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)+(0.0331P)²+0.5192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          
;
The diethyl ether molecule coordinated to 
potassium in the asymmetric unit of this 
structure has been modelled as disordered 
over two positions. The occupancies of the 
two sites were refined independently of the 
atomic displacement parameters (ADP) and 
fixed upon convergence of the refinement. 
The geometry of the disordered moieties 
and the ADPs of all partially-occupied atoms 
were restrained using the SAME and SIMU 
cards respectively.
;
_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 B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 K1-O2B \\sim K1-O2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim O2B \\sim C41B \\sim C42B
\\sim C43B \\sim C44B: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
4. Rigid body (RIGU) restrains
 O2A, C41A, C42A, C43A, C44A, O2B, C41B, C42B, C43B, C44B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O2A, C41A, C42A, C43A, C44A} sigma for 1-2: 0.02, 1-3: 0.02
as
{O2B, C41B, C42B, C43B, C44B}
6. Others
 Fixed Sof: O2A(0.65416) C41A(0.65416) H41A(0.65416) H41B(0.65416)
 C42A(0.65416) H42A(0.65416) H42B(0.65416) H42C(0.65416) C43A(0.65416)
 H43A(0.65416) H43B(0.65416) C44A(0.65416) H44A(0.65416) H44B(0.65416)
 H44C(0.65416) O2B(0.34584) C41B(0.34584) H41C(0.34584) H41D(0.34584)
 C42B(0.34584) H42D(0.34584) H42E(0.34584) H42F(0.34584) C43B(0.34584)
 H43C(0.34584) H43D(0.34584) C44B(0.34584) H44D(0.34584) H44E(0.34584)
 H44F(0.34584)
7.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41A(H41A,
 H41B), C43A(H43A,H43B), C41B(H41C,H41D), C43B(H43C,H43D)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
7.c Idealised Me refined as rotating group:
 C42A(H42A,H42B,H42C), C44A(H44A,H44B,H44C), C42B(H42D,H42E,H42F), C44B(H44D,
 H44E,H44F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.61965(2) 0.42444(2) 0.84379(2) 0.02290(6) Uani 1 1 d . . . . .
K1 K 0.63777(6) 0.28894(6) 0.53863(4) 0.03830(16) Uani 1 1 d D . . . .
P1 P 0.45663(6) 0.56619(6) 0.75765(4) 0.02544(16) Uani 1 1 d . . . . .
P2 P 0.81487(6) 0.38344(7) 0.71804(5) 0.02802(17) Uani 1 1 d . . . . .
P3 P 0.60193(6) 0.23149(6) 0.82417(4) 0.02561(16) Uani 1 1 d . . . . .
O1 O 0.4370(2) 0.2620(2) 0.53581(15) 0.0579(7) Uani 1 1 d . . . . .
C1 C 0.4555(2) 0.7080(2) 0.76340(18) 0.0284(6) Uani 1 1 d . . . . .
C2 C 0.4491(3) 0.7776(3) 0.6923(2) 0.0467(8) Uani 1 1 d . . . . .
H2 H 0.4476 0.7504 0.6409 0.056 Uiso 1 1 calc R . . . .
C3 C 0.4448(3) 0.8867(3) 0.6958(3) 0.0572(10) Uani 1 1 d . . . . .
H3 H 0.4401 0.9338 0.6467 0.069 Uiso 1 1 calc R . . . .
C4 C 0.4473(3) 0.9277(3) 0.7689(2) 0.0495(9) Uani 1 1 d . . . . .
H4 H 0.4420 1.0037 0.7708 0.059 Uiso 1 1 calc R . . . .
C5 C 0.4575(3) 0.8589(3) 0.8393(2) 0.0458(8) Uani 1 1 d . . . . .
H5 H 0.4610 0.8864 0.8898 0.055 Uiso 1 1 calc R . . . .
C6 C 0.4626(3) 0.7492(3) 0.83658(19) 0.0369(7) Uani 1 1 d . . . . .
H6 H 0.4709 0.7013 0.8853 0.044 Uiso 1 1 calc R . . . .
C7 C 0.3064(2) 0.5887(2) 0.82574(18) 0.0294(6) Uani 1 1 d . . . . .
C8 C 0.2666(3) 0.6338(3) 0.9074(2) 0.0392(7) Uani 1 1 d . . . . .
H8 H 0.3175 0.6563 0.9281 0.047 Uiso 1 1 calc R . . . .
C9 C 0.1554(3) 0.6471(3) 0.9597(2) 0.0477(9) Uani 1 1 d . . . . .
H9 H 0.1306 0.6774 1.0156 0.057 Uiso 1 1 calc R . . . .
C10 C 0.0820(3) 0.6158(3) 0.9295(3) 0.0538(10) Uani 1 1 d . . . . .
H10 H 0.0052 0.6248 0.9648 0.065 Uiso 1 1 calc R . . . .
C11 C 0.1170(3) 0.5723(4) 0.8503(3) 0.0619(11) Uani 1 1 d . . . . .
H11 H 0.0644 0.5516 0.8301 0.074 Uiso 1 1 calc R . . . .
C12 C 0.2314(3) 0.5574(3) 0.7973(2) 0.0513(9) Uani 1 1 d . . . . .
H12 H 0.2562 0.5255 0.7419 0.062 Uiso 1 1 calc R . . . .
C13 C 0.4696(2) 0.2374(2) 0.90727(17) 0.0267(6) Uani 1 1 d . . . . .
C14 C 0.4540(3) 0.1360(3) 0.92380(19) 0.0365(7) Uani 1 1 d . . . . .
H14 H 0.5123 0.0659 0.8929 0.044 Uiso 1 1 calc R . . . .
C15 C 0.3542(3) 0.1363(3) 0.9849(2) 0.0413(8) Uani 1 1 d . . . . .
H15 H 0.3449 0.0664 0.9960 0.050 Uiso 1 1 calc R . . . .
C16 C 0.2693(3) 0.2370(3) 1.0290(2) 0.0412(8) Uani 1 1 d . . . . .
H16 H 0.2006 0.2372 1.0704 0.049 Uiso 1 1 calc R . . . .
C17 C 0.2831(3) 0.3373(3) 1.0138(2) 0.0448(8) Uani 1 1 d . . . . .
H17 H 0.2237 0.4072 1.0445 0.054 Uiso 1 1 calc R . . . .
C18 C 0.3838(3) 0.3376(3) 0.95339(19) 0.0366(7) Uani 1 1 d . . . . .
H18 H 0.3934 0.4074 0.9439 0.044 Uiso 1 1 calc R . . . .
C19 C 0.7289(2) 0.1205(2) 0.86755(17) 0.0271(6) Uani 1 1 d . . . . .
C20 C 0.7404(3) 0.1387(3) 0.94666(18) 0.0320(7) Uani 1 1 d . . . . .
H20 H 0.6844 0.2104 0.9763 0.038 Uiso 1 1 calc R . . . .
C21 C 0.8321(3) 0.0540(3) 0.9826(2) 0.0440(8) Uani 1 1 d . . . . .
H21 H 0.8381 0.0669 1.0371 0.053 Uiso 1 1 calc R . . . .
C22 C 0.9145(3) -0.0489(3) 0.9395(2) 0.0471(9) Uani 1 1 d . . . . .
H22 H 0.9779 -0.1068 0.9641 0.057 Uiso 1 1 calc R . . . .
C23 C 0.9061(3) -0.0686(3) 0.8617(2) 0.0486(9) Uani 1 1 d . . . . .
H23 H 0.9636 -0.1403 0.8325 0.058 Uiso 1 1 calc R . . . .
C24 C 0.8135(3) 0.0157(3) 0.8245(2) 0.0387(7) Uani 1 1 d . . . . .
H24 H 0.8082 0.0016 0.7701 0.046 Uiso 1 1 calc R . . . .
C25 C 0.9410(2) 0.3011(3) 0.77186(17) 0.0311(7) Uani 1 1 d . . . . .
C26 C 0.9883(3) 0.1803(3) 0.7748(2) 0.0428(8) Uani 1 1 d . . . . .
H26 H 0.9540 0.1425 0.7501 0.051 Uiso 1 1 calc R . . . .
C27 C 1.0857(3) 0.1136(3) 0.8135(2) 0.0507(9) Uani 1 1 d . . . . .
H27 H 1.1172 0.0307 0.8153 0.061 Uiso 1 1 calc R . . . .
C28 C 1.1361(3) 0.1665(3) 0.8491(2) 0.0476(9) Uani 1 1 d . . . . .
H28 H 1.2024 0.1206 0.8755 0.057 Uiso 1 1 calc R . . . .
C29 C 1.0909(3) 0.2854(3) 0.8465(2) 0.0495(9) Uani 1 1 d . . . . .
H29 H 1.1263 0.3221 0.8712 0.059 Uiso 1 1 calc R . . . .
C30 C 0.9936(3) 0.3534(3) 0.8082(2) 0.0427(8) Uani 1 1 d . . . . .
H30 H 0.9629 0.4363 0.8070 0.051 Uiso 1 1 calc R . . . .
C31 C 0.8163(2) 0.5255(3) 0.69843(18) 0.0299(6) Uani 1 1 d . . . . .
C32 C 0.7640(3) 0.6120(3) 0.7604(2) 0.0410(8) Uani 1 1 d . . . . .
H32 H 0.7257 0.5976 0.8155 0.049 Uiso 1 1 calc R . . . .
C33 C 0.7665(3) 0.7189(3) 0.7440(2) 0.0488(9) Uani 1 1 d . . . . .
H33 H 0.7304 0.7768 0.7876 0.059 Uiso 1 1 calc R . . . .
C34 C 0.8204(3) 0.7407(3) 0.6658(3) 0.0563(10) Uani 1 1 d . . . . .
H34 H 0.8215 0.8143 0.6543 0.068 Uiso 1 1 calc R . . . .
C35 C 0.8738(4) 0.6564(4) 0.6028(2) 0.0626(11) Uani 1 1 d . . . . .
H35 H 0.9121 0.6719 0.5482 0.075 Uiso 1 1 calc R . . . .
C36 C 0.8718(3) 0.5495(3) 0.6187(2) 0.0471(8) Uani 1 1 d . . . . .
H36 H 0.9086 0.4920 0.5749 0.056 Uiso 1 1 calc R . . . .
C37 C 0.4067(4) 0.1727(4) 0.5758(3) 0.0761(13) Uani 1 1 d . . . . .
H37A H 0.4677 0.1216 0.6089 0.091 Uiso 1 1 calc R . . . .
H37B H 0.4057 0.1238 0.5333 0.091 Uiso 1 1 calc R . . . .
C38 C 0.2827(5) 0.2334(5) 0.6321(4) 0.121(2) Uani 1 1 d . . . . .
H38A H 0.2305 0.1964 0.6272 0.145 Uiso 1 1 calc R . . . .
H38B H 0.2892 0.2286 0.6916 0.145 Uiso 1 1 calc R . . . .
C39 C 0.2299(4) 0.3523(5) 0.6069(4) 0.0989(18) Uani 1 1 d . . . . .
H39A H 0.2079 0.4051 0.6549 0.119 Uiso 1 1 calc R . . . .
H39B H 0.1542 0.3718 0.5874 0.119 Uiso 1 1 calc R . . . .
C40 C 0.3240(4) 0.3657(5) 0.5373(3) 0.0916(18) Uani 1 1 d . . . . .
H40A H 0.2999 0.3747 0.4827 0.110 Uiso 1 1 calc R . . . .
H40B H 0.3330 0.4357 0.5472 0.110 Uiso 1 1 calc R . . . .
B1 B 0.4649(4) 0.5311(3) 0.6432(2) 0.0393(8) Uani 1 1 d . . . . .
H1A H 0.452(3) 0.450(3) 0.645(2) 0.059 Uiso 1 1 d R . . . .
H1B H 0.385(3) 0.608(3) 0.618(2) 0.059 Uiso 1 1 d R . . . .
H1C H 0.555(3) 0.522(3) 0.604(2) 0.059 Uiso 1 1 d R . . . .
B2 B 0.8574(3) 0.3041(4) 0.6106(2) 0.0391(8) Uani 1 1 d . . . . .
H2A H 0.956(3) 0.286(3) 0.582(2) 0.059 Uiso 1 1 d R . . . .
H2B H 0.850(3) 0.218(3) 0.625(2) 0.059 Uiso 1 1 d R . . . .
H2C H 0.792(3) 0.367(3) 0.573(2) 0.059 Uiso 1 1 d R . . . .
B3 B 0.5995(4) 0.1697(4) 0.7216(2) 0.0432(9) Uani 1 1 d . . . . .
H3A H 0.602(3) 0.082(3) 0.738(2) 0.065 Uiso 1 1 d R . . . .
H3B H 0.517(3) 0.235(3) 0.701(2) 0.065 Uiso 1 1 d R . . . .
H3C H 0.690(3) 0.151(3) 0.675(2) 0.065 Uiso 1 1 d R . . . .
O2A O 0.8186(9) 0.1177(6) 0.4285(7) 0.077(2) Uani 0.6542 1 d D U P A 1
C41A C 0.8298(8) 0.0030(7) 0.4280(6) 0.099(2) Uani 0.6542 1 d D U P A 1
H41A H 0.9160 -0.0559 0.4268 0.118 Uiso 0.6542 1 calc R . P A 1
H41B H 0.8068 -0.0094 0.3775 0.118 Uiso 0.6542 1 calc R . P A 1
C42A C 0.7450(15) -0.0082(11) 0.5062(13) 0.103(4) Uani 0.6542 1 d D U P A 1
H42A H 0.7562 -0.0892 0.5110 0.155 Uiso 0.6542 1 calc GR . P A 1
H42B H 0.6594 0.0450 0.5038 0.155 Uiso 0.6542 1 calc GR . P A 1
H42C H 0.7634 0.0120 0.5554 0.155 Uiso 0.6542 1 calc GR . P A 1
C43A C 0.8946(9) 0.1362(9) 0.3549(6) 0.107(3) Uani 0.6542 1 d D U P A 1
H43A H 0.8593 0.1454 0.3053 0.128 Uiso 0.6542 1 calc R . P A 1
H43B H 0.9785 0.0695 0.3441 0.128 Uiso 0.6542 1 calc R . P A 1
C44A C 0.8988(16) 0.2472(11) 0.3720(10) 0.094(4) Uani 0.6542 1 d D U P A 1
H44A H 0.9568 0.2612 0.3249 0.141 Uiso 0.6542 1 calc GR . P A 1
H44B H 0.9261 0.2392 0.4244 0.141 Uiso 0.6542 1 calc GR . P A 1
H44C H 0.8162 0.3134 0.3776 0.141 Uiso 0.6542 1 calc GR . P A 1
O2B O 0.8317(19) 0.1137(12) 0.4396(16) 0.104(5) Uani 0.3458 1 d D U P A 2
C41B C 0.8737(17) -0.0002(14) 0.4782(12) 0.125(5) Uani 0.3458 1 d D U P A 2
H41C H 0.9492 -0.0581 0.4406 0.150 Uiso 0.3458 1 calc R . P A 2
H41D H 0.8930 0.0034 0.5326 0.150 Uiso 0.3458 1 calc R . P A 2
C42B C 0.776(3) -0.033(2) 0.492(2) 0.110(7) Uani 0.3458 1 d D U P A 2
H42D H 0.7234 0.0078 0.4520 0.165 Uiso 0.3458 1 calc GR . P A 2
H42E H 0.7260 -0.0127 0.5499 0.165 Uiso 0.3458 1 calc GR . P A 2
H42F H 0.8111 -0.1183 0.4831 0.165 Uiso 0.3458 1 calc GR . P A 2
C43B C 0.9431(14) 0.1212(16) 0.3990(12) 0.119(5) Uani 0.3458 1 d D U P A 2
H43C H 0.9998 0.0529 0.3608 0.143 Uiso 0.3458 1 calc R . P A 2
H43D H 0.9858 0.1247 0.4412 0.143 Uiso 0.3458 1 calc R . P A 2
C44B C 0.901(3) 0.232(2) 0.350(2) 0.113(10) Uani 0.3458 1 d D U P A 2
H44D H 0.9670 0.2259 0.3008 0.169 Uiso 0.3458 1 calc GR . P A 2
H44E H 0.8812 0.2977 0.3864 0.169 Uiso 0.3458 1 calc GR . P A 2
H44F H 0.8274 0.2449 0.3319 0.169 Uiso 0.3458 1 calc GR . P A 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 2.6386(7) . ?
Sn1 P2 2.6427(7) . ?
Sn1 P3 2.6455(8) . ?
K1 O1 2.704(2) . ?
K1 B1 3.213(4) . ?
K1 H1A 2.65(3) . ?
K1 H1C 2.90(3) . ?
K1 B2 3.343(4) . ?
K1 H2B 3.06(3) . ?
K1 H2C 2.73(3) . ?
K1 B3 3.241(4) . ?
K1 H3B 2.89(3) . ?
K1 H3C 2.71(3) . ?
K1 O2A 2.719(6) . ?
K1 C42A 3.464(12) . ?
K1 O2B 2.708(13) . ?
P1 C1 1.827(3) . ?
P1 C7 1.836(3) . ?
P1 B1 1.936(4) . ?
P2 C25 1.833(3) . ?
P2 C31 1.826(3) . ?
P2 B2 1.950(4) . ?
P3 C13 1.835(3) . ?
P3 C19 1.827(3) . ?
P3 B3 1.941(4) . ?
O1 C37 1.416(4) . ?
O1 C40 1.425(5) . ?
C1 C2 1.386(4) . ?
C1 C6 1.395(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(4) . ?
C7 C12 1.367(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.349(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.412(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(4) . ?
C13 C18 1.378(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(4) . ?
C19 C24 1.393(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 C30 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.363(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(4) . ?
C31 C36 1.390(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.354(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(5) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.476(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.419(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.477(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
B1 H1A 1.11(4) . ?
B1 H1B 1.17(3) . ?
B1 H1C 1.11(3) . ?
B2 H2A 1.13(3) . ?
B2 H2B 1.15(4) . ?
B2 H2C 1.12(3) . ?
B3 H3A 1.12(4) . ?
B3 H3B 1.09(3) . ?
B3 H3C 1.14(3) . ?
O2A C41A 1.414(10) . ?
O2A C43A 1.407(10) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.483(14) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.507(15) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
O2B C41B 1.442(17) . ?
O2B C43B 1.428(16) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.44(2) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.488(19) . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 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
P1 Sn1 P2 95.28(2) . . ?
P1 Sn1 P3 97.54(2) . . ?
P2 Sn1 P3 96.94(2) . . ?
O1 K1 B1 90.64(10) . . ?
O1 K1 H1A 74.9(8) . . ?
O1 K1 H1C 108.4(7) . . ?
O1 K1 B2 160.70(8) . . ?
O1 K1 H2B 145.3(7) . . ?
O1 K1 H2C 163.6(7) . . ?
O1 K1 B3 80.48(9) . . ?
O1 K1 H3B 66.0(7) . . ?
O1 K1 H3C 95.5(7) . . ?
O1 K1 O2A 101.6(3) . . ?
O1 K1 C42A 74.4(3) . . ?
O1 K1 O2B 105.6(6) . . ?
B1 K1 H1A 19.0(8) . . ?
B1 K1 H1C 20.0(7) . . ?
B1 K1 B2 82.72(10) . . ?
B1 K1 H2B 94.6(7) . . ?
B1 K1 H2C 73.2(7) . . ?
B1 K1 B3 84.03(10) . . ?
B1 K1 H3B 72.2(7) . . ?
B1 K1 H3C 96.2(8) . . ?
B1 K1 C42A 153.3(2) . . ?
H1A K1 H1C 38.9(10) . . ?
H1A K1 H2B 101.4(10) . . ?
H1A K1 H2C 88.7(10) . . ?
H1A K1 H3B 56.4(10) . . ?
H1A K1 H3C 87.2(10) . . ?
H1C K1 H2B 84.8(9) . . ?
H1C K1 H2C 56.1(10) . . ?
H1C K1 H3B 88.4(10) . . ?
H1C K1 H3C 102.9(10) . . ?
B2 K1 H1A 94.6(7) . . ?
B2 K1 H1C 68.9(6) . . ?
B2 K1 H2B 20.0(7) . . ?
B2 K1 H2C 17.9(7) . . ?
B2 K1 H3B 94.7(7) . . ?
B2 K1 H3C 67.4(8) . . ?
B2 K1 C42A 104.1(4) . . ?
H2B K1 H2C 37.9(9) . . ?
H2B K1 H3B 83.1(9) . . ?
H2B K1 H3C 49.9(10) . . ?
H2C K1 H3B 105.4(10) . . ?
H2C K1 H3C 83.9(10) . . ?
B3 K1 H1A 71.4(7) . . ?
B3 K1 H1C 96.0(7) . . ?
B3 K1 B2 80.82(10) . . ?
B3 K1 H2B 66.1(6) . . ?
B3 K1 H2C 94.9(7) . . ?
B3 K1 H3B 19.5(7) . . ?
B3 K1 H3C 19.5(7) . . ?
B3 K1 C42A 72.0(3) . . ?
H3B K1 H3C 39.0(9) . . ?
O2A K1 B1 164.16(17) . . ?
O2A K1 H1A 176.5(8) . . ?
O2A K1 H1C 144.3(7) . . ?
O2A K1 B2 88.6(3) . . ?
O2A K1 H2B 81.1(7) . . ?
O2A K1 H2C 94.7(7) . . ?
O2A K1 B3 107.7(2) . . ?
O2A K1 H3B 121.9(7) . . ?
O2A K1 H3C 92.6(8) . . ?
O2A K1 C42A 42.1(2) . . ?
C42A K1 H1A 135.1(8) . . ?
C42A K1 H1C 167.2(8) . . ?
C42A K1 H2B 86.3(8) . . ?
C42A K1 H2C 119.3(8) . . ?
C42A K1 H3B 81.4(8) . . ?
C42A K1 H3C 64.3(9) . . ?
O2B K1 B1 162.6(5) . . ?
O2B K1 H1A 175.7(9) . . ?
O2B K1 H1C 142.6(8) . . ?
O2B K1 B2 83.7(7) . . ?
O2B K1 H2B 75.7(10) . . ?
O2B K1 H2C 90.7(9) . . ?
O2B K1 B3 104.4(5) . . ?
O2B K1 H3B 119.8(8) . . ?
O2B K1 H3C 88.5(9) . . ?
C1 P1 Sn1 104.34(9) . . ?
C1 P1 C7 103.00(13) . . ?
C1 P1 B1 110.88(15) . . ?
C7 P1 Sn1 104.59(8) . . ?
C7 P1 B1 109.62(16) . . ?
B1 P1 Sn1 122.56(12) . . ?
C25 P2 Sn1 101.23(9) . . ?
C25 P2 B2 108.01(15) . . ?
C31 P2 Sn1 104.47(9) . . ?
C31 P2 C25 103.59(13) . . ?
C31 P2 B2 109.67(16) . . ?
B2 P2 Sn1 127.36(12) . . ?
C13 P3 Sn1 105.89(10) . . ?
C13 P3 B3 108.27(16) . . ?
C19 P3 Sn1 101.68(9) . . ?
C19 P3 C13 100.11(11) . . ?
C19 P3 B3 109.02(16) . . ?
B3 P3 Sn1 128.32(12) . . ?
C37 O1 K1 126.5(2) . . ?
C37 O1 C40 107.5(3) . . ?
C40 O1 K1 117.5(2) . . ?
C2 C1 P1 119.2(2) . . ?
C2 C1 C6 118.1(3) . . ?
C6 C1 P1 122.7(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 P1 122.2(2) . . ?
C12 C7 P1 120.0(2) . . ?
C12 C7 C8 117.8(3) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.0(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P3 118.4(2) . . ?
C18 C13 P3 123.3(2) . . ?
C18 C13 C14 118.3(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.5(3) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 P3 119.7(2) . . ?
C20 C19 C24 118.6(3) . . ?
C24 C19 P3 121.7(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.7(3) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 P2 118.4(2) . . ?
C26 C25 C30 118.2(3) . . ?
C30 C25 P2 123.4(2) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.4(3) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 P2 122.6(2) . . ?
C32 C31 C36 117.7(3) . . ?
C36 C31 P2 119.7(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
O1 C37 H37A 110.5 . . ?
O1 C37 H37B 110.5 . . ?
O1 C37 C38 106.0(4) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
C37 C38 H38A 110.2 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C39 C38 C37 107.6(4) . . ?
C39 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
C38 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
C38 C39 C40 106.8(4) . . ?
H39A C39 H39B 108.6 . . ?
C40 C39 H39A 110.4 . . ?
C40 C39 H39B 110.4 . . ?
O1 C40 C39 106.6(3) . . ?
O1 C40 H40A 110.4 . . ?
O1 C40 H40B 110.4 . . ?
C39 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
K1 B1 H1A 50.6(17) . . ?
K1 B1 H1B 121.5(17) . . ?
K1 B1 H1C 63.8(18) . . ?
P1 B1 K1 128.19(16) . . ?
P1 B1 H1A 107.3(18) . . ?
P1 B1 H1B 109.8(17) . . ?
P1 B1 H1C 107.4(18) . . ?
H1A B1 H1B 109(2) . . ?
H1A B1 H1C 114(2) . . ?
H1B B1 H1C 109(2) . . ?
K1 B2 H2A 134.3(18) . . ?
K1 B2 H2B 65.8(16) . . ?
K1 B2 H2C 48.6(18) . . ?
P2 B2 K1 120.01(15) . . ?
P2 B2 H2A 104.8(18) . . ?
P2 B2 H2B 107.5(17) . . ?
P2 B2 H2C 106.2(18) . . ?
H2A B2 H2B 110(2) . . ?
H2A B2 H2C 113(2) . . ?
H2B B2 H2C 114(2) . . ?
K1 B3 H3A 129.7(18) . . ?
K1 B3 H3B 61.8(18) . . ?
K1 B3 H3C 52.9(17) . . ?
P3 B3 K1 122.57(17) . . ?
P3 B3 H3A 106.7(18) . . ?
P3 B3 H3B 106.5(19) . . ?
P3 B3 H3C 107.2(19) . . ?
H3A B3 H3B 116(3) . . ?
H3A B3 H3C 106(2) . . ?
H3B B3 H3C 115(2) . . ?
C41A O2A K1 123.2(5) . . ?
C43A O2A K1 125.0(5) . . ?
C43A O2A C41A 110.4(7) . . ?
O2A C41A H41A 110.3 . . ?
O2A C41A H41B 110.3 . . ?
O2A C41A C42A 107.0(8) . . ?
H41A C41A H41B 108.6 . . ?
C42A C41A H41A 110.3 . . ?
C42A C41A H41B 110.3 . . ?
K1 C42A H42A 163.7 . . ?
K1 C42A H42B 61.6 . . ?
K1 C42A H42C 64.8 . . ?
C41A C42A K1 86.7(5) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
O2A C43A H43A 110.7 . . ?
O2A C43A H43B 110.7 . . ?
O2A C43A C44A 105.4(8) . . ?
H43A C43A H43B 108.8 . . ?
C44A C43A H43A 110.7 . . ?
C44A C43A H43B 110.7 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41B O2B K1 114.8(12) . . ?
C43B O2B K1 122.4(13) . . ?
C43B O2B C41B 104.0(15) . . ?
O2B C41B H41C 110.3 . . ?
O2B C41B H41D 110.3 . . ?
H41C C41B H41D 108.5 . . ?
C42B C41B O2B 107.3(16) . . ?
C42B C41B H41C 110.3 . . ?
C42B C41B H41D 110.3 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
O2B C43B H43C 110.9 . . ?
O2B C43B H43D 110.9 . . ?
O2B C43B C44B 104.2(15) . . ?
H43C C43B H43D 108.9 . . ?
C44B C43B H43C 110.9 . . ?
C44B C43B H43D 110.9 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.034
_oxdiff_exptl_absorpt_empirical_full_min 0.969
####################################################################### 
# 
# 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_kji170030
_database_code_depnum_ccdc_archive 'CCDC 2217492'
loop_
_audit_author_name
_audit_author_address
'Paul G. Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_audit_creation_date             2017-05-19
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:34:44 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C44 H57 B3 Na O2 P3 Sn)'
_chemical_formula_sum            'C44 H57 B3 Na O2 P3 Sn'
_chemical_formula_weight         884.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H39 B3 P3 Sn1'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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                   12.1003(2)
_cell_length_b                   19.4551(4)
_cell_length_c                   21.1123(4)
_cell_angle_alpha                113.1030(19)
_cell_angle_beta                 93.1405(17)
_cell_angle_gamma                91.4023(16)
_cell_volume                     4558.93(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24299
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.4530
_cell_measurement_theta_min      3.4880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            73117
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.836
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  84.00   1.00   14.00    --   10.16  57.00 -90.00  103
  2  ω    -23.00  89.00   1.00   14.00    --   10.16  77.00 120.00  112
  3  ω    -66.00  37.00   1.00   14.00    --   10.16 -38.00  30.00  103
  4  ω    -69.00  44.00   1.00   14.00    --   10.16 -77.00   0.00  113
  5  ω    -39.00  65.00   1.00   14.00    --   -9.14  57.00-180.00  104
  6  ω    -16.00  62.00   1.00   14.00    --   10.16  38.00  30.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0406499000
_diffrn_orient_matrix_UB_12      -0.0203947000
_diffrn_orient_matrix_UB_13      0.0096649000
_diffrn_orient_matrix_UB_21      -0.0308538000
_diffrn_orient_matrix_UB_22      0.0014992000
_diffrn_orient_matrix_UB_23      0.0280881000
_diffrn_orient_matrix_UB_31      -0.0291676000
_diffrn_orient_matrix_UB_32      -0.0340125000
_diffrn_orient_matrix_UB_33      -0.0214092000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15100
_reflns_number_total             20675
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1176
_refine_ls_number_reflns         20675
_refine_ls_number_restraints     1674
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+1.3765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          
;
Various degrees of disorder were observed 
in the solvent molecules coordinated to 
sodium in this structure. In all cases where 
this disorder has been modelled in discrete 
positions, the occupancies of the disordered 
sites were allowed to refine independently of 
the atomic displacement parameters. The 
geometry of the partially-occupied moieties 
were restrained using the SAME or SADI 
cards where appropriate. The displacement 
parameters of all partially-occupied atoms 
were restrained using the SIMU card.
;
_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 B(H) groups, All B(H,H) groups, All C(H,H,H) groups, All C(H,H,H,H,H,H,
  H,H,H,H) groups
2. Restrained distances
 O2-C77A \\sim O2-C77B
 with sigma of 0.02
 C78B-C77B \\sim C78A-C77A
 with sigma of 0.02
 O2-C78A \\sim O2-C78B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C73A \\sim C74A \\sim C75A \\sim C76A \\sim C73B \\sim C74B \\sim C75B
\\sim C76B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O3A \\sim C81A \\sim C82A \\sim C83A \\sim C84A \\sim O3B \\sim C81B \\sim C82B
\\sim C83B \\sim C84B \\sim O3C \\sim C81C \\sim C82C \\sim C83C \\sim C84C:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C77A \\sim C77B \\sim C78A \\sim C78B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O3B, C81B, C82B, C83B, C84B} sigma for 1-2: 0.02, 1-3: 0.02
{O3C, C81C, C82C, C83C, C84C} sigma for 1-2: 0.02, 1-3: 0.02
{O1, C73A, C74A, C75A, C76A} sigma for 1-2: 0.02, 1-3: 0.02
as
{O3A, C81A, C82A, C83A, C84A}
{C73A, C74A, C75A, C76A} sigma for 1-2: 0.02, 1-3: 0.02
as
{C73B, C74B, C75B, C76B}
6. Others
 Fixed Sof: C73A(0.53551) H73A(0.53551) H73B(0.53551) C74A(0.53551)
 H74A(0.53551) H74B(0.53551) C75A(0.53551) H75A(0.53551) H75B(0.53551)
 C76A(0.53551) H76A(0.53551) H76B(0.53551) O3A(0.32528) C81A(0.32528)
 H81A(0.32528) H81B(0.32528) C82A(0.32528) H82A(0.32528) H82B(0.32528)
 C83A(0.32528) H83A(0.32528) H83B(0.32528) C84A(0.32528) H84A(0.32528)
 H84B(0.32528) C73B(0.46449) H73C(0.46449) H73D(0.46449) C74B(0.46449)
 H74C(0.46449) H74D(0.46449) C75B(0.46449) H75C(0.46449) H75D(0.46449)
 C76B(0.46449) H76C(0.46449) H76D(0.46449) C77A(0.79093) H77A(0.79093)
 H77B(0.79093) C78A(0.79093) H78A(0.79093) H78B(0.79093) H78C(0.79093)
 O3B(0.44225) C81B(0.44225) H81C(0.44225) H81D(0.44225) C82B(0.44225)
 H82C(0.44225) H82D(0.44225) C83B(0.44225) H83C(0.44225) H83D(0.44225)
 C84B(0.44225) H84C(0.44225) H84D(0.44225) C77B(0.20907) H77C(0.20907)
 H77D(0.20907) C78B(0.20907) H78D(0.20907) H78E(0.20907) H78F(0.20907)
 O3C(0.23206) C81C(0.23206) H81E(0.23206) H81F(0.23206) C82C(0.23206)
 H82E(0.23206) H82F(0.23206) C83C(0.23206) H83E(0.23206) H83F(0.23206)
 C84C(0.23206) H84E(0.23206) H84F(0.23206)
7.a Secondary CH2 refined with riding coordinates:
 C73A(H73A,H73B), C74A(H74A,H74B), C75A(H75A,H75B), C76A(H76A,H76B), C79(H79A,
 H79B), C85(H85A,H85B), C87(H87A,H87B), C81A(H81A,H81B), C82A(H82A,H82B),
 C83A(H83A,H83B), C84A(H84A,H84B), C73B(H73C,H73D), C74B(H74C,H74D), C75B(H75C,
 H75D), C76B(H76C,H76D), C77A(H77A,H77B), C81B(H81C,H81D), C82B(H82C,H82D),
 C83B(H83C,H83D), C84B(H84C,H84D), C77B(H77C,H77D), C81C(H81E,H81F), C82C(H82E,
 H82F), C83C(H83E,H83F), C84C(H84E,H84F)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
7.c Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C78A(H78A,H78B,
 H78C), C78B(H78D,H78E,H78F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.46904(2) 0.62026(2) 0.95535(2) 0.02157(5) Uani 1 1 d . U . . .
Sn02 Sn 1.01876(2) 0.87830(2) 0.52016(2) 0.02217(5) Uani 1 1 d . U . . .
P1 P 0.57002(6) 0.73570(3) 1.05658(3) 0.02335(15) Uani 1 1 d . U . . .
P2 P 0.63260(6) 0.59762(4) 0.87522(4) 0.03124(17) Uani 1 1 d . U . . .
P3 P 0.35539(6) 0.69863(4) 0.90031(3) 0.02689(16) Uani 1 1 d . U . . .
P4 P 0.89924(6) 0.91745(3) 0.62903(3) 0.02383(15) Uani 1 1 d . U . . .
P5 P 0.88574(6) 0.76532(4) 0.43560(3) 0.02638(15) Uani 1 1 d . U . . .
P6 P 1.14975(6) 0.79629(4) 0.56242(3) 0.02628(15) Uani 1 1 d . U . . .
Na1 Na 0.64914(10) 0.83031(6) 0.91652(6) 0.0383(3) Uani 1 1 d . U . . .
B1 B 0.6451(3) 0.82318(19) 1.05162(19) 0.0373(8) Uani 1 1 d . U . . .
H1A H 0.709(3) 0.8027(17) 1.0149(16) 0.056 Uiso 1 1 d R . . . .
H1B H 0.579(3) 0.8543(17) 1.0369(15) 0.056 Uiso 1 1 d R . . . .
B2 B 0.7073(4) 0.6736(2) 0.8528(3) 0.0588(12) Uani 1 1 d . U . . .
H2A H 0.756(3) 0.713(2) 0.903(2) 0.088 Uiso 1 1 d R . . . .
H2B H 0.637(3) 0.702(2) 0.8342(19) 0.088 Uiso 1 1 d R . . . .
B3 B 0.4093(3) 0.78797(19) 0.8892(2) 0.0401(8) Uani 1 1 d . U . . .
H3A H 0.453(3) 0.8268(17) 0.9395(16) 0.060 Uiso 1 1 d R . . . .
H3B H 0.466(3) 0.7679(17) 0.8465(16) 0.060 Uiso 1 1 d R . . . .
Na2 Na 0.83879(10) 0.68516(6) 0.58611(6) 0.0423(3) Uani 1 1 d . U . . .
B4 B 0.8432(3) 0.84478(18) 0.66277(17) 0.0342(7) Uani 1 1 d . U . . .
H4A H 0.784(3) 0.8071(16) 0.6182(15) 0.051 Uiso 1 1 d R . . . .
H4B H 0.919(3) 0.8149(16) 0.6721(14) 0.051 Uiso 1 1 d R . . . .
B5 B 0.8011(3) 0.6895(2) 0.45404(19) 0.0394(8) Uani 1 1 d . U . . .
H5A H 0.864(3) 0.6597(17) 0.4718(16) 0.059 Uiso 1 1 d R . . . .
H5B H 0.743(3) 0.7199(17) 0.4943(16) 0.059 Uiso 1 1 d R . . . .
B6 B 1.1066(3) 0.69706(18) 0.5579(2) 0.0395(8) Uani 1 1 d . U . . .
H6A H 1.036(3) 0.7042(17) 0.5926(16) 0.059 Uiso 1 1 d R . . . .
O1 O 0.83837(18) 0.86096(13) 0.91484(12) 0.0518(6) Uani 1 1 d D U . . .
C73A C 0.8892(8) 0.8993(6) 0.8756(6) 0.052(2) Uani 0.5355 1 d D U P A 2
H73A H 0.8668 0.8729 0.8258 0.062 Uiso 0.5355 1 calc R . P A 2
H73B H 0.8647 0.9512 0.8912 0.062 Uiso 0.5355 1 calc R . P A 2
C74A C 1.0092(8) 0.8998(8) 0.8872(6) 0.089(4) Uani 0.5355 1 d D U P A 2
H74A H 1.0419 0.8669 0.8444 0.107 Uiso 0.5355 1 calc R . P A 2
H74B H 1.0422 0.9512 0.9013 0.107 Uiso 0.5355 1 calc R . P A 2
C75A C 1.0309(6) 0.8733(6) 0.9408(5) 0.073(3) Uani 0.5355 1 d D U P A 2
H75A H 1.0489 0.9156 0.9857 0.088 Uiso 0.5355 1 calc R . P A 2
H75B H 1.0938 0.8398 0.9304 0.088 Uiso 0.5355 1 calc R . P A 2
C76A C 0.9258(9) 0.8312(11) 0.9428(8) 0.066(4) Uani 0.5355 1 d D U P A 2
H76A H 0.9305 0.7770 0.9149 0.080 Uiso 0.5355 1 calc R . P A 2
H76B H 0.9130 0.8383 0.9908 0.080 Uiso 0.5355 1 calc R . P A 2
O2 O 0.6231(2) 0.94489(12) 0.90263(13) 0.0600(6) Uani 1 1 d D U . . .
O4 O 0.8763(2) 0.58538(13) 0.61731(13) 0.0691(7) Uani 1 1 d . U . . .
C1 C 0.4700(2) 0.76751(14) 1.12245(12) 0.0287(6) Uani 1 1 d . U . . .
C2 C 0.3930(3) 0.71866(17) 1.13197(14) 0.0396(7) Uani 1 1 d . U . . .
H2 H 0.3899 0.6672 1.1021 0.048 Uiso 1 1 calc R . . . .
C3 C 0.3213(3) 0.7436(2) 1.18388(17) 0.0598(10) Uani 1 1 d . U . . .
H3 H 0.2711 0.7092 1.1908 0.072 Uiso 1 1 calc R . . . .
C4 C 0.3227(3) 0.8190(2) 1.22600(17) 0.0664(11) Uani 1 1 d . U . . .
H4 H 0.2735 0.8365 1.2619 0.080 Uiso 1 1 calc R . . . .
C5 C 0.3948(3) 0.86829(19) 1.21592(15) 0.0533(9) Uani 1 1 d . U . . .
H5 H 0.3939 0.9202 1.2441 0.064 Uiso 1 1 calc R . . . .
C6 C 0.4689(3) 0.84337(15) 1.16517(13) 0.0374(7) Uani 1 1 d . U . . .
H6 H 0.5195 0.8781 1.1593 0.045 Uiso 1 1 calc R . . . .
C7 C 0.6704(2) 0.68803(13) 1.09124(12) 0.0236(5) Uani 1 1 d . U . . .
C8 C 0.6376(2) 0.64334(14) 1.12552(13) 0.0314(6) Uani 1 1 d . U . . .
H8 H 0.5610 0.6347 1.1289 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7153(3) 0.61142(15) 1.15472(14) 0.0375(7) Uani 1 1 d . U . . .
H9 H 0.6918 0.5816 1.1784 0.045 Uiso 1 1 calc R . . . .
C10 C 0.8261(3) 0.62270(16) 1.14955(14) 0.0410(7) Uani 1 1 d . U . . .
H10 H 0.8796 0.6018 1.1705 0.049 Uiso 1 1 calc R . . . .
C11 C 0.8593(3) 0.66447(16) 1.11372(16) 0.0428(7) Uani 1 1 d . U . . .
H11 H 0.9360 0.6711 1.1088 0.051 Uiso 1 1 calc R . . . .
C12 C 0.7821(2) 0.69685(15) 1.08472(14) 0.0318(6) Uani 1 1 d . U . . .
H12 H 0.8063 0.7255 1.0601 0.038 Uiso 1 1 calc R . . . .
C13 C 0.7342(2) 0.54790(14) 0.90597(13) 0.0321(6) Uani 1 1 d . U . . .
C14 C 0.7080(3) 0.50805(15) 0.94541(14) 0.0383(7) Uani 1 1 d . U . . .
H14 H 0.6352 0.5091 0.9603 0.046 Uiso 1 1 calc R . . . .
C15 C 0.7856(3) 0.46684(17) 0.96350(16) 0.0466(8) Uani 1 1 d . U . . .
H15 H 0.7658 0.4397 0.9904 0.056 Uiso 1 1 calc R . . . .
C16 C 0.8911(3) 0.46508(18) 0.94259(17) 0.0533(9) Uani 1 1 d . U . . .
H16 H 0.9440 0.4356 0.9538 0.064 Uiso 1 1 calc R . . . .
C17 C 0.9204(3) 0.50606(19) 0.90538(18) 0.0558(9) Uani 1 1 d . U . . .
H17 H 0.9943 0.5062 0.8923 0.067 Uiso 1 1 calc R . . . .
C18 C 0.8429(3) 0.54716(17) 0.88675(15) 0.0441(8) Uani 1 1 d . U . . .
H18 H 0.8638 0.5750 0.8607 0.053 Uiso 1 1 calc R . . . .
C19 C 0.5699(2) 0.52387(15) 0.79627(13) 0.0335(6) Uani 1 1 d . U . . .
C20 C 0.5538(2) 0.45092(16) 0.78996(14) 0.0382(7) Uani 1 1 d . U . . .
H20 H 0.5770 0.4376 0.8272 0.046 Uiso 1 1 calc R . . . .
C21 C 0.5040(3) 0.39701(18) 0.72973(15) 0.0490(8) Uani 1 1 d . U . . .
H21 H 0.4938 0.3468 0.7256 0.059 Uiso 1 1 calc R . . . .
C22 C 0.4697(3) 0.4157(2) 0.67645(17) 0.0652(11) Uani 1 1 d . U . . .
H22 H 0.4358 0.3785 0.6352 0.078 Uiso 1 1 calc R . . . .
C23 C 0.4837(4) 0.4873(2) 0.68206(18) 0.0825(14) Uani 1 1 d . U . . .
H23 H 0.4591 0.5000 0.6447 0.099 Uiso 1 1 calc R . . . .
C24 C 0.5339(4) 0.5424(2) 0.74201(16) 0.0657(11) Uani 1 1 d . U . . .
H24 H 0.5433 0.5925 0.7456 0.079 Uiso 1 1 calc R . . . .
C25 C 0.2912(2) 0.63175(14) 0.81807(13) 0.0301(6) Uani 1 1 d . U . . .
C26 C 0.2616(3) 0.55824(14) 0.80765(14) 0.0374(7) Uani 1 1 d . U . . .
H26 H 0.2728 0.5424 0.8446 0.045 Uiso 1 1 calc R . . . .
C27 C 0.2163(3) 0.50801(16) 0.74444(15) 0.0467(8) Uani 1 1 d . U . . .
H27 H 0.1964 0.4581 0.7382 0.056 Uiso 1 1 calc R . . . .
C28 C 0.2002(3) 0.53045(17) 0.69058(15) 0.0502(9) Uani 1 1 d . U . . .
H28 H 0.1699 0.4958 0.6469 0.060 Uiso 1 1 calc R . . . .
C29 C 0.2278(3) 0.60301(18) 0.69992(15) 0.0520(9) Uani 1 1 d . U . . .
H29 H 0.2154 0.6186 0.6628 0.062 Uiso 1 1 calc R . . . .
C30 C 0.2738(3) 0.65347(16) 0.76328(14) 0.0404(7) Uani 1 1 d . U . . .
H30 H 0.2934 0.7033 0.7692 0.049 Uiso 1 1 calc R . . . .
C31 C 0.2434(2) 0.72389(14) 0.95873(13) 0.0294(6) Uani 1 1 d . U . . .
C32 C 0.1448(3) 0.68140(15) 0.94834(15) 0.0392(7) Uani 1 1 d . U . . .
H32 H 0.1318 0.6371 0.9077 0.047 Uiso 1 1 calc R . . . .
C33 C 0.0658(3) 0.70253(17) 0.99598(17) 0.0472(8) Uani 1 1 d . U . . .
H33 H -0.0010 0.6728 0.9881 0.057 Uiso 1 1 calc R . . . .
C34 C 0.0837(3) 0.76718(17) 1.05536(16) 0.0451(8) Uani 1 1 d . U . . .
H34 H 0.0294 0.7817 1.0884 0.054 Uiso 1 1 calc R . . . .
C35 C 0.1797(3) 0.81001(17) 1.06620(15) 0.0432(8) Uani 1 1 d . U . . .
H35 H 0.1916 0.8545 1.1068 0.052 Uiso 1 1 calc R . . . .
C36 C 0.2596(2) 0.78929(15) 1.01876(14) 0.0363(7) Uani 1 1 d . U . . .
H36 H 0.3259 0.8196 1.0269 0.044 Uiso 1 1 calc R . . . .
C37 C 0.9816(2) 0.99360(14) 0.69760(13) 0.0280(6) Uani 1 1 d . U . . .
C38 C 1.0408(2) 1.04827(14) 0.68465(15) 0.0356(7) Uani 1 1 d . U . . .
H38 H 1.0435 1.0450 0.6387 0.043 Uiso 1 1 calc R . . . .
C39 C 1.0960(3) 1.10755(16) 0.73856(17) 0.0446(8) Uani 1 1 d . U . . .
H39 H 1.1353 1.1453 0.7295 0.054 Uiso 1 1 calc R . . . .
C40 C 1.0940(3) 1.11188(17) 0.80472(17) 0.0481(8) Uani 1 1 d . U . . .
H40 H 1.1323 1.1525 0.8415 0.058 Uiso 1 1 calc R . . . .
C41 C 1.0373(3) 1.05805(18) 0.81816(15) 0.0510(9) Uani 1 1 d . U . . .
H41 H 1.0364 1.0615 0.8643 0.061 Uiso 1 1 calc R . . . .
C42 C 0.9810(3) 0.99832(16) 0.76481(14) 0.0388(7) Uani 1 1 d . U . . .
H42 H 0.9422 0.9608 0.7744 0.047 Uiso 1 1 calc R . . . .
C43 C 0.7844(2) 0.96784(13) 0.61083(12) 0.0240(5) Uani 1 1 d . U . . .
C44 C 0.8022(2) 1.02690(14) 0.59018(13) 0.0297(6) Uani 1 1 d . U . . .
H44 H 0.8759 1.0419 0.5861 0.036 Uiso 1 1 calc R . . . .
C45 C 0.7149(2) 1.06385(15) 0.57558(14) 0.0338(6) Uani 1 1 d . U . . .
H45 H 0.7289 1.1040 0.5617 0.041 Uiso 1 1 calc R . . . .
C46 C 0.6079(2) 1.04282(16) 0.58110(14) 0.0367(7) Uani 1 1 d . U . . .
H46 H 0.5477 1.0680 0.5708 0.044 Uiso 1 1 calc R . . . .
C47 C 0.5886(3) 0.98501(16) 0.60171(15) 0.0405(7) Uani 1 1 d . U . . .
H47 H 0.5146 0.9707 0.6060 0.049 Uiso 1 1 calc R . . . .
C48 C 0.6759(2) 0.94734(15) 0.61629(13) 0.0323(6) Uani 1 1 d . U . . .
H48 H 0.6612 0.9073 0.6301 0.039 Uiso 1 1 calc R . . . .
C49 C 0.7876(2) 0.80800(14) 0.39490(12) 0.0274(6) Uani 1 1 d . U . . .
C50 C 0.7617(2) 0.88243(15) 0.42730(13) 0.0325(6) Uani 1 1 d . U . . .
H50 H 0.7985 0.9128 0.4706 0.039 Uiso 1 1 calc R . . . .
C51 C 0.6829(2) 0.91295(17) 0.39731(14) 0.0375(7) Uani 1 1 d . U . . .
H51 H 0.6649 0.9636 0.4206 0.045 Uiso 1 1 calc R . . . .
C52 C 0.6308(2) 0.86988(17) 0.33369(14) 0.0370(7) Uani 1 1 d . U . . .
H52 H 0.5775 0.8910 0.3128 0.044 Uiso 1 1 calc R . . . .
C53 C 0.6559(2) 0.79642(17) 0.30069(14) 0.0367(7) Uani 1 1 d . U . . .
H53 H 0.6198 0.7668 0.2569 0.044 Uiso 1 1 calc R . . . .
C54 C 0.7334(2) 0.76501(16) 0.33054(13) 0.0326(6) Uani 1 1 d . U . . .
H54 H 0.7499 0.7140 0.3073 0.039 Uiso 1 1 calc R . . . .
C55 C 0.9741(2) 0.71876(14) 0.36525(12) 0.0278(6) Uani 1 1 d . U . . .
C56 C 1.0161(2) 0.75728(16) 0.32775(14) 0.0356(7) Uani 1 1 d . U . . .
H56 H 0.9993 0.8080 0.3392 0.043 Uiso 1 1 calc R . . . .
C57 C 1.0820(3) 0.72222(18) 0.27392(15) 0.0441(8) Uani 1 1 d . U . . .
H57 H 1.1094 0.7487 0.2481 0.053 Uiso 1 1 calc R . . . .
C58 C 1.1079(3) 0.64907(18) 0.25765(16) 0.0495(8) Uani 1 1 d . U . . .
H58 H 1.1541 0.6253 0.2210 0.059 Uiso 1 1 calc R . . . .
C59 C 1.0673(3) 0.61055(17) 0.29413(16) 0.0493(8) Uani 1 1 d . U . . .
H59 H 1.0854 0.5600 0.2827 0.059 Uiso 1 1 calc R . . . .
C60 C 0.9998(3) 0.64503(15) 0.34793(14) 0.0384(7) Uani 1 1 d . U . . .
H60 H 0.9713 0.6178 0.3728 0.046 Uiso 1 1 calc R . . . .
C61 C 1.2692(2) 0.78720(13) 0.51082(13) 0.0284(6) Uani 1 1 d . U . . .
C62 C 1.3746(3) 0.81705(19) 0.53710(17) 0.0555(10) Uani 1 1 d . U . . .
H62 H 1.3882 0.8451 0.5853 0.067 Uiso 1 1 calc R . . . .
C63 C 1.4607(3) 0.8068(2) 0.49438(18) 0.0646(11) Uani 1 1 d . U . . .
H63 H 1.5324 0.8281 0.5138 0.078 Uiso 1 1 calc R . . . .
C64 C 1.4450(3) 0.76711(17) 0.42571(17) 0.0504(8) Uani 1 1 d . U . . .
H64 H 1.5050 0.7599 0.3970 0.061 Uiso 1 1 calc R . . . .
C65 C 1.3418(3) 0.7376(2) 0.39825(17) 0.0575(9) Uani 1 1 d . U . . .
H65 H 1.3295 0.7098 0.3499 0.069 Uiso 1 1 calc R . . . .
C66 C 1.2548(3) 0.74789(18) 0.44017(15) 0.0477(8) Uani 1 1 d . U . . .
H66 H 1.1832 0.7274 0.4199 0.057 Uiso 1 1 calc R . . . .
C67 C 1.2020(2) 0.85828(14) 0.64946(13) 0.0279(6) Uani 1 1 d . U . . .
C68 C 1.2427(2) 0.93072(15) 0.66422(14) 0.0343(6) Uani 1 1 d . U . . .
H68 H 1.2426 0.9487 0.6284 0.041 Uiso 1 1 calc R . . . .
C69 C 1.2835(2) 0.97716(17) 0.73022(15) 0.0414(7) Uani 1 1 d . U . . .
H69 H 1.3118 1.0264 0.7394 0.050 Uiso 1 1 calc R . . . .
C70 C 1.2826(3) 0.95155(18) 0.78235(16) 0.0464(8) Uani 1 1 d . U . . .
H70 H 1.3099 0.9833 0.8279 0.056 Uiso 1 1 calc R . . . .
C71 C 1.2425(3) 0.88021(19) 0.76861(15) 0.0490(8) Uani 1 1 d . U . . .
H71 H 1.2428 0.8628 0.8048 0.059 Uiso 1 1 calc R . . . .
C72 C 1.2016(2) 0.83314(16) 0.70258(14) 0.0371(7) Uani 1 1 d . U . . .
H72 H 1.1734 0.7840 0.6938 0.045 Uiso 1 1 calc R . . . .
C79 C 0.6561(4) 1.0149(2) 0.9562(2) 0.0812(13) Uani 1 1 d . U . . .
H79A H 0.5946 1.0493 0.9635 0.097 Uiso 1 1 calc R . . . .
H79B H 0.7203 1.0373 0.9427 0.097 Uiso 1 1 calc R . . . .
C80 C 0.6863(5) 1.0059(2) 1.0207(2) 0.0960(16) Uani 1 1 d . U . . .
H80A H 0.7515 0.9756 1.0147 0.144 Uiso 1 1 calc GR . . . .
H80B H 0.6243 0.9809 1.0325 0.144 Uiso 1 1 calc GR . . . .
H80C H 0.7034 1.0552 1.0579 0.144 Uiso 1 1 calc GR . . . .
C85 C 0.8482(6) 0.5111(2) 0.5743(2) 0.130(2) Uani 1 1 d . U . . .
H85A H 0.7792 0.4940 0.5881 0.156 Uiso 1 1 calc R . . . .
H85B H 0.9081 0.4785 0.5772 0.156 Uiso 1 1 calc R . . . .
C86 C 0.8318(8) 0.5079(3) 0.5033(3) 0.185(4) Uani 1 1 d . U . . .
H86A H 0.8071 0.4570 0.4717 0.277 Uiso 1 1 calc GR . . . .
H86B H 0.9019 0.5218 0.4892 0.277 Uiso 1 1 calc GR . . . .
H86C H 0.7757 0.5428 0.5018 0.277 Uiso 1 1 calc GR . . . .
C87 C 0.9067(4) 0.5930(2) 0.6863(2) 0.0803(12) Uani 1 1 d . U . . .
H87A H 0.9695 0.5613 0.6862 0.096 Uiso 1 1 calc R . . . .
H87B H 0.8435 0.5764 0.7055 0.096 Uiso 1 1 calc R . . . .
C88 C 0.9396(5) 0.6742(3) 0.7301(2) 0.1013(17) Uani 1 1 d . U . . .
H88A H 1.0000 0.6909 0.7096 0.152 Uiso 1 1 calc GR . . . .
H88B H 0.9642 0.6794 0.7768 0.152 Uiso 1 1 calc GR . . . .
H88C H 0.8757 0.7048 0.7322 0.152 Uiso 1 1 calc GR . . . .
H1C H 0.679(4) 0.858(3) 1.108(3) 0.152 Uiso 1 1 d R . . . .
H2C H 0.763(5) 0.644(3) 0.812(3) 0.152 Uiso 1 1 d R . . . .
H3C H 0.334(5) 0.812(3) 0.876(3) 0.152 Uiso 1 1 d R . . . .
H4C H 0.799(5) 0.876(3) 0.712(3) 0.152 Uiso 1 1 d R . . . .
H5C H 0.758(4) 0.651(3) 0.401(3) 0.152 Uiso 1 1 d R . . . .
H6B H 1.078(4) 0.663(3) 0.503(3) 0.152 Uiso 1 1 d R . . . .
H6C H 1.183(5) 0.676(3) 0.576(3) 0.152 Uiso 1 1 d R . . . .
O3A O 0.6473(10) 0.6569(17) 0.5974(10) 0.069(4) Uani 0.3253 1 d D U P B 1
C81A C 0.5802(11) 0.6070(9) 0.5363(7) 0.090(4) Uani 0.3253 1 d D U P B 1
H81A H 0.6062 0.6121 0.4946 0.109 Uiso 0.3253 1 calc R . P B 1
H81B H 0.5874 0.5544 0.5308 0.109 Uiso 0.3253 1 calc R . P B 1
C82A C 0.4658(11) 0.6262(12) 0.5438(9) 0.101(5) Uani 0.3253 1 d D U P B 1
H82A H 0.4409 0.6469 0.5097 0.121 Uiso 0.3253 1 calc R . P B 1
H82B H 0.4179 0.5813 0.5364 0.121 Uiso 0.3253 1 calc R . P B 1
C83A C 0.4599(12) 0.6810(14) 0.6126(11) 0.111(6) Uani 0.3253 1 d D U P B 1
H83A H 0.4236 0.6585 0.6413 0.133 Uiso 0.3253 1 calc R . P B 1
H83B H 0.4162 0.7231 0.6120 0.133 Uiso 0.3253 1 calc R . P B 1
C84A C 0.5796(13) 0.7092(10) 0.6425(9) 0.116(5) Uani 0.3253 1 d D U P B 1
H84A H 0.5957 0.7598 0.6436 0.139 Uiso 0.3253 1 calc R . P B 1
H84B H 0.5912 0.7109 0.6899 0.139 Uiso 0.3253 1 calc R . P B 1
C73B C 0.8704(11) 0.8711(10) 0.8609(8) 0.095(5) Uani 0.4645 1 d D U P A 1
H73C H 0.8494 0.9208 0.8630 0.114 Uiso 0.4645 1 calc R . P A 1
H73D H 0.8344 0.8323 0.8181 0.114 Uiso 0.4645 1 calc R . P A 1
C74B C 0.9928(11) 0.8663(10) 0.8607(7) 0.102(5) Uani 0.4645 1 d D U P A 1
H74C H 1.0145 0.8344 0.8140 0.122 Uiso 0.4645 1 calc R . P A 1
H74D H 1.0295 0.9166 0.8749 0.122 Uiso 0.4645 1 calc R . P A 1
C75B C 1.0231(10) 0.8343(9) 0.9085(7) 0.102(4) Uani 0.4645 1 d D U P A 1
H75C H 1.0940 0.8578 0.9346 0.122 Uiso 0.4645 1 calc R . P A 1
H75D H 1.0316 0.7799 0.8843 0.122 Uiso 0.4645 1 calc R . P A 1
C76B C 0.9292(12) 0.8493(13) 0.9568(9) 0.071(4) Uani 0.4645 1 d D U P A 1
H76C H 0.9126 0.8059 0.9687 0.085 Uiso 0.4645 1 calc R . P A 1
H76D H 0.9466 0.8943 0.9997 0.085 Uiso 0.4645 1 calc R . P A 1
C77A C 0.5976(5) 0.9529(3) 0.8364(3) 0.0741(15) Uani 0.7909 1 d D U P C 1
H77A H 0.5364 0.9872 0.8414 0.089 Uiso 0.7909 1 calc R . P C 1
H77B H 0.6635 0.9745 0.8238 0.089 Uiso 0.7909 1 calc R . P C 1
C78A C 0.5655(5) 0.8793(3) 0.7823(3) 0.0790(17) Uani 0.7909 1 d D U P C 1
H78A H 0.5429 0.8850 0.7394 0.119 Uiso 0.7909 1 calc GR . P C 1
H78B H 0.5034 0.8567 0.7966 0.119 Uiso 0.7909 1 calc GR . P C 1
H78C H 0.6285 0.8471 0.7747 0.119 Uiso 0.7909 1 calc GR . P C 1
O3B O 0.6547(9) 0.6630(15) 0.5900(9) 0.068(3) Uani 0.4422 1 d D U P B 2
C81B C 0.5586(8) 0.6449(8) 0.5388(5) 0.083(3) Uani 0.4422 1 d D U P B 2
H81C H 0.5486 0.6859 0.5226 0.100 Uiso 0.4422 1 calc R . P B 2
H81D H 0.5693 0.5981 0.4985 0.100 Uiso 0.4422 1 calc R . P B 2
C82B C 0.4622(9) 0.6360(12) 0.5744(7) 0.114(4) Uani 0.4422 1 d D U P B 2
H82C H 0.4487 0.5831 0.5675 0.137 Uiso 0.4422 1 calc R . P B 2
H82D H 0.3948 0.6536 0.5577 0.137 Uiso 0.4422 1 calc R . P B 2
C83B C 0.4936(11) 0.6839(11) 0.6485(7) 0.112(4) Uani 0.4422 1 d D U P B 2
H83C H 0.4570 0.6640 0.6791 0.134 Uiso 0.4422 1 calc R . P B 2
H83D H 0.4719 0.7359 0.6599 0.134 Uiso 0.4422 1 calc R . P B 2
C84B C 0.6181(10) 0.6811(9) 0.6569(6) 0.100(4) Uani 0.4422 1 d D U P B 2
H84C H 0.6513 0.7302 0.6894 0.121 Uiso 0.4422 1 calc R . P B 2
H84D H 0.6383 0.6425 0.6745 0.121 Uiso 0.4422 1 calc R . P B 2
C77B C 0.5378(14) 0.9453(11) 0.8559(8) 0.061(4) Uani 0.2091 1 d D U P C 2
H77C H 0.5000 0.9931 0.8746 0.073 Uiso 0.2091 1 calc R . P C 2
H77D H 0.4826 0.9039 0.8480 0.073 Uiso 0.2091 1 calc R . P C 2
C78B C 0.585(3) 0.937(2) 0.7906(11) 0.138(11) Uani 0.2091 1 d D U P C 2
H78D H 0.5430 0.9652 0.7691 0.207 Uiso 0.2091 1 calc GR . P C 2
H78E H 0.5803 0.8835 0.7595 0.207 Uiso 0.2091 1 calc GR . P C 2
H78F H 0.6625 0.9551 0.7998 0.207 Uiso 0.2091 1 calc GR . P C 2
O3C O 0.6443(18) 0.658(3) 0.5881(19) 0.070(4) Uani 0.2321 1 d D U P B 3
C81C C 0.5594(16) 0.7044(13) 0.5729(12) 0.092(4) Uani 0.2321 1 d D U P B 3
H81E H 0.5167 0.6757 0.5284 0.110 Uiso 0.2321 1 calc R . P B 3
H81F H 0.5940 0.7501 0.5710 0.110 Uiso 0.2321 1 calc R . P B 3
C82C C 0.487(2) 0.7233(13) 0.6323(16) 0.123(6) Uani 0.2321 1 d D U P B 3
H82E H 0.4132 0.7386 0.6214 0.147 Uiso 0.2321 1 calc R . P B 3
H82F H 0.5220 0.7629 0.6749 0.147 Uiso 0.2321 1 calc R . P B 3
C83C C 0.4803(17) 0.6484(15) 0.6374(15) 0.111(5) Uani 0.2321 1 d D U P B 3
H83E H 0.4357 0.6107 0.5977 0.133 Uiso 0.2321 1 calc R . P B 3
H83F H 0.4494 0.6517 0.6810 0.133 Uiso 0.2321 1 calc R . P B 3
C84C C 0.6023(17) 0.6311(13) 0.6362(12) 0.086(5) Uani 0.2321 1 d D U P B 3
H84E H 0.6409 0.6571 0.6824 0.103 Uiso 0.2321 1 calc R . P B 3
H84F H 0.6112 0.5766 0.6209 0.103 Uiso 0.2321 1 calc R . P B 3


_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 P1 2.6301(6) . ?
Sn01 P2 2.6072(7) . ?
Sn01 P3 2.6237(7) . ?
Sn02 P4 2.6457(7) . ?
Sn02 P5 2.6536(7) . ?
Sn02 P6 2.6343(7) . ?
P1 B1 1.951(3) . ?
P1 C1 1.824(3) . ?
P1 C7 1.833(3) . ?
P2 B2 1.938(4) . ?
P2 C13 1.825(3) . ?
P2 C19 1.829(3) . ?
P3 B3 1.945(3) . ?
P3 C25 1.828(3) . ?
P3 C31 1.827(3) . ?
P4 B4 1.940(3) . ?
P4 C37 1.836(3) . ?
P4 C43 1.829(3) . ?
P5 B5 1.949(3) . ?
P5 C49 1.826(3) . ?
P5 C55 1.826(3) . ?
P6 B6 1.952(3) . ?
P6 C61 1.828(3) . ?
P6 C67 1.824(3) . ?
Na1 B1 2.912(4) . ?
Na1 H1A 2.42(3) . ?
Na1 H1B 2.59(3) . ?
Na1 B2 2.931(4) . ?
Na1 H2A 2.58(4) . ?
Na1 H2B 2.41(4) . ?
Na1 B3 2.959(4) . ?
Na1 H3A 2.45(3) . ?
Na1 H3B 2.58(3) . ?
Na1 O1 2.358(2) . ?
Na1 O2 2.386(2) . ?
B1 H1A 1.09(3) . ?
B1 H1B 1.12(3) . ?
B1 H1C 1.16(5) . ?
B2 H2A 1.15(4) . ?
B2 H2B 1.16(4) . ?
B2 H2C 1.10(6) . ?
B3 H3A 1.13(3) . ?
B3 H3B 1.11(3) . ?
B3 H3C 1.10(6) . ?
Na2 B4 2.882(3) . ?
Na2 H4A 2.32(3) . ?
Na2 H4B 2.59(3) . ?
Na2 B5 2.835(4) . ?
Na2 H5A 2.31(3) . ?
Na2 H5B 2.53(3) . ?
Na2 H6A 2.39(3) . ?
Na2 O4 2.328(3) . ?
Na2 O3A 2.414(15) . ?
Na2 O3B 2.271(12) . ?
Na2 O3C 2.41(2) . ?
B4 H4A 1.14(3) . ?
B4 H4B 1.15(3) . ?
B4 H4C 1.16(5) . ?
B5 H5A 1.10(3) . ?
B5 H5B 1.13(3) . ?
B5 H5C 1.15(5) . ?
B6 H6A 1.13(3) . ?
B6 H6B 1.12(5) . ?
B6 H6C 1.13(6) . ?
O1 C73A 1.462(9) . ?
O1 C76A 1.426(11) . ?
O1 C73B 1.307(13) . ?
O1 C76B 1.451(14) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C73A C74A 1.459(9) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C74A C75A 1.431(9) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C75A C76A 1.507(12) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
O2 C79 1.418(4) . ?
O2 C77A 1.483(6) . ?
O2 C77B 1.391(14) . ?
O4 C85 1.394(5) . ?
O4 C87 1.431(5) . ?
C1 C2 1.392(4) . ?
C1 C6 1.396(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(4) . ?
C7 C12 1.380(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 C18 1.396(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C19 C24 1.382(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.359(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.357(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(4) . ?
C25 C30 1.386(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(4) . ?
C31 C36 1.400(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(4) . ?
C37 C42 1.386(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.368(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(4) . ?
C43 C48 1.387(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.374(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(4) . ?
C49 C54 1.400(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.372(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(4) . ?
C55 C60 1.382(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.376(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.368(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.392(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(4) . ?
C61 C66 1.382(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.382(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.348(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.359(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.380(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.390(4) . ?
C67 C72 1.388(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.384(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.375(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.372(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(4) . ?
C72 H72 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.467(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.478(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.513(6) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O3A C81A 1.461(15) . ?
O3A C84A 1.406(16) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C81A C82A 1.443(13) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C82A C83A 1.432(15) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C83A C84A 1.545(14) . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C73B C74B 1.486(11) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C74B C75B 1.415(11) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C75B C76B 1.526(14) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C77A C78A 1.466(7) . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
O3B C81B 1.479(14) . ?
O3B C84B 1.414(13) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C81B C82B 1.464(12) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C82B C83B 1.495(13) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C83B C84B 1.511(12) . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C77B C78B 1.469(17) . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
O3C C81C 1.486(15) . ?
O3C C84C 1.422(16) . ?
C81C H81E 0.9900 . ?
C81C H81F 0.9900 . ?
C81C C82C 1.501(15) . ?
C82C H82E 0.9900 . ?
C82C H82F 0.9900 . ?
C82C C83C 1.505(16) . ?
C83C H83E 0.9900 . ?
C83C H83F 0.9900 . ?
C83C C84C 1.521(15) . ?
C84C H84E 0.9900 . ?
C84C H84F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Sn01 P1 94.52(2) . . ?
P2 Sn01 P3 95.93(2) . . ?
P3 Sn01 P1 96.03(2) . . ?
P4 Sn02 P5 97.53(2) . . ?
P6 Sn02 P4 94.11(2) . . ?
P6 Sn02 P5 95.99(2) . . ?
B1 P1 Sn01 128.20(11) . . ?
C1 P1 Sn01 104.92(9) . . ?
C1 P1 B1 108.58(15) . . ?
C1 P1 C7 103.62(11) . . ?
C7 P1 Sn01 100.37(7) . . ?
C7 P1 B1 108.55(14) . . ?
B2 P2 Sn01 125.17(13) . . ?
C13 P2 Sn01 106.29(9) . . ?
C13 P2 B2 109.90(19) . . ?
C13 P2 C19 102.62(12) . . ?
C19 P2 Sn01 100.66(9) . . ?
C19 P2 B2 109.74(18) . . ?
B3 P3 Sn01 126.22(12) . . ?
C25 P3 Sn01 106.38(9) . . ?
C25 P3 B3 109.59(14) . . ?
C31 P3 Sn01 98.87(8) . . ?
C31 P3 B3 108.48(15) . . ?
C31 P3 C25 105.16(13) . . ?
B4 P4 Sn02 121.86(11) . . ?
C37 P4 Sn02 105.16(9) . . ?
C37 P4 B4 111.01(14) . . ?
C43 P4 Sn02 105.70(8) . . ?
C43 P4 B4 109.69(14) . . ?
C43 P4 C37 101.41(11) . . ?
B5 P5 Sn02 129.94(11) . . ?
C49 P5 Sn02 104.80(8) . . ?
C49 P5 B5 106.53(15) . . ?
C49 P5 C55 101.44(12) . . ?
C55 P5 Sn02 101.93(8) . . ?
C55 P5 B5 108.83(15) . . ?
B6 P6 Sn02 123.96(12) . . ?
C61 P6 Sn02 102.82(8) . . ?
C61 P6 B6 107.95(15) . . ?
C67 P6 Sn02 104.86(8) . . ?
C67 P6 B6 111.33(14) . . ?
C67 P6 C61 104.00(12) . . ?
B1 Na1 H1A 21.1(8) . . ?
B1 Na1 H1B 22.5(7) . . ?
B1 Na1 B2 91.50(12) . . ?
B1 Na1 H2A 76.2(8) . . ?
B1 Na1 H2B 105.7(9) . . ?
B1 Na1 B3 90.36(11) . . ?
B1 Na1 H3A 73.9(8) . . ?
B1 Na1 H3B 108.0(7) . . ?
H1A Na1 H1B 43.5(10) . . ?
H1A Na1 H2A 58.1(11) . . ?
H1A Na1 H2B 95.8(12) . . ?
H1A Na1 H3A 92.8(11) . . ?
H1A Na1 H3B 119.0(10) . . ?
H1B Na1 H2A 96.9(11) . . ?
H1B Na1 H2B 116.3(11) . . ?
H1B Na1 H3A 55.8(10) . . ?
H1B Na1 H3B 96.1(10) . . ?
B2 Na1 H1A 77.1(7) . . ?
B2 Na1 H1B 108.3(7) . . ?
B2 Na1 H2A 23.0(8) . . ?
B2 Na1 H2B 22.5(10) . . ?
B2 Na1 B3 91.82(13) . . ?
B2 Na1 H3A 105.7(7) . . ?
B2 Na1 H3B 78.8(7) . . ?
H2A Na1 H2B 45.5(12) . . ?
H2A Na1 H3A 116.5(11) . . ?
H2A Na1 H3B 99.9(11) . . ?
H2B Na1 H3A 92.7(12) . . ?
H2B Na1 H3B 58.2(12) . . ?
B3 Na1 H1A 105.9(8) . . ?
B3 Na1 H1B 75.3(7) . . ?
B3 Na1 H2A 108.7(9) . . ?
B3 Na1 H2B 74.7(10) . . ?
B3 Na1 H3A 21.5(7) . . ?
B3 Na1 H3B 21.9(7) . . ?
H3A Na1 H3B 43.3(10) . . ?
O1 Na1 B1 101.05(10) . . ?
O1 Na1 H1A 84.8(8) . . ?
O1 Na1 H1B 116.0(7) . . ?
O1 Na1 B2 86.31(12) . . ?
O1 Na1 H2A 72.9(9) . . ?
O1 Na1 H2B 100.3(10) . . ?
O1 Na1 B3 168.48(10) . . ?
O1 Na1 H3A 166.9(8) . . ?
O1 Na1 H3B 147.5(7) . . ?
O1 Na1 O2 83.53(9) . . ?
O2 Na1 B1 121.11(10) . . ?
O2 Na1 H1A 132.6(7) . . ?
O2 Na1 H1B 104.3(7) . . ?
O2 Na1 B2 147.12(12) . . ?
O2 Na1 H2A 153.5(8) . . ?
O2 Na1 H2B 131.5(9) . . ?
O2 Na1 B3 92.01(9) . . ?
O2 Na1 H3A 88.8(7) . . ?
O2 Na1 H3B 93.4(7) . . ?
P1 B1 Na1 117.53(15) . . ?
P1 B1 H1A 107.0(16) . . ?
P1 B1 H1B 105.9(16) . . ?
P1 B1 H1C 104(3) . . ?
Na1 B1 H1A 53.0(17) . . ?
Na1 B1 H1B 62.6(15) . . ?
Na1 B1 H1C 139(3) . . ?
H1A B1 H1B 115(2) . . ?
H1A B1 H1C 114(3) . . ?
H1B B1 H1C 109(3) . . ?
P2 B2 Na1 120.62(19) . . ?
P2 B2 H2A 105.6(19) . . ?
P2 B2 H2B 105.3(19) . . ?
P2 B2 H2C 106(3) . . ?
Na1 B2 H2A 61.3(19) . . ?
Na1 B2 H2B 52.5(18) . . ?
Na1 B2 H2C 133(3) . . ?
H2A B2 H2B 114(3) . . ?
H2A B2 H2C 112(3) . . ?
H2B B2 H2C 114(3) . . ?
P3 B3 Na1 118.59(16) . . ?
P3 B3 H3A 108.4(16) . . ?
P3 B3 H3B 105.5(16) . . ?
P3 B3 H3C 104(3) . . ?
Na1 B3 H3A 53.1(16) . . ?
Na1 B3 H3B 59.7(17) . . ?
Na1 B3 H3C 137(3) . . ?
H3A B3 H3B 113(2) . . ?
H3A B3 H3C 112(3) . . ?
H3B B3 H3C 113(3) . . ?
B4 Na2 H4A 22.0(8) . . ?
B4 Na2 H4B 23.5(7) . . ?
B4 Na2 H5A 109.5(8) . . ?
B4 Na2 H5B 81.9(7) . . ?
B4 Na2 H6A 84.2(7) . . ?
H4A Na2 H4B 45.3(10) . . ?
H4A Na2 H5A 98.1(11) . . ?
H4A Na2 H5B 62.2(10) . . ?
H4A Na2 H6A 100.8(11) . . ?
H4B Na2 H5A 114.8(10) . . ?
H4B Na2 H5B 100.9(10) . . ?
H4B Na2 H6A 64.1(10) . . ?
B5 Na2 B4 95.95(11) . . ?
B5 Na2 H4A 80.1(7) . . ?
B5 Na2 H4B 108.9(7) . . ?
B5 Na2 H5A 21.7(8) . . ?
B5 Na2 H5B 23.3(7) . . ?
B5 Na2 H6A 95.7(8) . . ?
H5A Na2 H5B 45.1(11) . . ?
H5A Na2 H6A 80.4(11) . . ?
H5B Na2 H6A 112.5(11) . . ?
O4 Na2 B4 133.07(10) . . ?
O4 Na2 H4A 148.5(7) . . ?
O4 Na2 H4B 115.5(7) . . ?
O4 Na2 B5 130.53(11) . . ?
O4 Na2 H5A 113.4(8) . . ?
O4 Na2 H5B 143.7(7) . . ?
O4 Na2 H6A 85.0(8) . . ?
O4 Na2 O3A 85.2(8) . . ?
O4 Na2 O3C 88.7(7) . . ?
O3A Na2 B4 98.3(6) . . ?
O3A Na2 H4A 84.6(11) . . ?
O3A Na2 H4B 115.4(9) . . ?
O3A Na2 B5 95.1(6) . . ?
O3A Na2 H5A 109.0(10) . . ?
O3A Na2 H5B 78.9(10) . . ?
O3A Na2 H6A 168.6(10) . . ?
O3B Na2 B4 96.9(7) . . ?
O3B Na2 H4A 81.8(10) . . ?
O3B Na2 H4B 115.3(9) . . ?
O3B Na2 B5 90.6(4) . . ?
O3B Na2 H5A 105.2(9) . . ?
O3B Na2 H5B 73.9(9) . . ?
O3B Na2 H6A 173.6(9) . . ?
O3B Na2 O4 89.7(6) . . ?
O3C Na2 B4 98.5(11) . . ?
O3C Na2 H4A 83.4(12) . . ?
O3C Na2 H4B 116.9(13) . . ?
O3C Na2 B5 90.2(6) . . ?
O3C Na2 H5A 104.4(11) . . ?
O3C Na2 H5B 74.1(9) . . ?
O3C Na2 H6A 173.3(9) . . ?
P4 B4 Na2 124.08(15) . . ?
P4 B4 H4A 102.8(15) . . ?
P4 B4 H4B 105.7(15) . . ?
P4 B4 H4C 108(3) . . ?
Na2 B4 H4A 50.0(15) . . ?
Na2 B4 H4B 63.9(14) . . ?
Na2 B4 H4C 127(3) . . ?
H4A B4 H4B 113(2) . . ?
H4A B4 H4C 113(3) . . ?
H4B B4 H4C 113(3) . . ?
P5 B5 Na2 117.26(16) . . ?
P5 B5 H5A 104.8(17) . . ?
P5 B5 H5B 106.9(16) . . ?
P5 B5 H5C 105(3) . . ?
Na2 B5 H5A 50.9(16) . . ?
Na2 B5 H5B 62.8(16) . . ?
Na2 B5 H5C 137(3) . . ?
H5A B5 H5B 114(2) . . ?
H5A B5 H5C 111(3) . . ?
H5B B5 H5C 115(3) . . ?
P6 B6 H6A 107.0(16) . . ?
P6 B6 H6B 106(3) . . ?
P6 B6 H6C 106(3) . . ?
H6A B6 H6B 111(3) . . ?
H6A B6 H6C 113(3) . . ?
H6B B6 H6C 113(4) . . ?
C73A O1 Na1 128.4(4) . . ?
C76A O1 Na1 123.5(5) . . ?
C76A O1 C73A 107.1(5) . . ?
C73B O1 Na1 117.9(6) . . ?
C73B O1 C76B 113.3(7) . . ?
C76B O1 Na1 126.3(5) . . ?
O1 C73A H73A 110.1 . . ?
O1 C73A H73B 110.1 . . ?
H73A C73A H73B 108.4 . . ?
C74A C73A O1 108.0(5) . . ?
C74A C73A H73A 110.1 . . ?
C74A C73A H73B 110.1 . . ?
C73A C74A H74A 110.2 . . ?
C73A C74A H74B 110.2 . . ?
H74A C74A H74B 108.5 . . ?
C75A C74A C73A 107.3(6) . . ?
C75A C74A H74A 110.2 . . ?
C75A C74A H74B 110.2 . . ?
C74A C75A H75A 110.6 . . ?
C74A C75A H75B 110.6 . . ?
C74A C75A C76A 105.5(6) . . ?
H75A C75A H75B 108.8 . . ?
C76A C75A H75A 110.6 . . ?
C76A C75A H75B 110.6 . . ?
O1 C76A C75A 106.3(8) . . ?
O1 C76A H76A 110.5 . . ?
O1 C76A H76B 110.5 . . ?
C75A C76A H76A 110.5 . . ?
C75A C76A H76B 110.5 . . ?
H76A C76A H76B 108.7 . . ?
C79 O2 Na1 121.4(2) . . ?
C79 O2 C77A 111.1(3) . . ?
C77A O2 Na1 126.1(3) . . ?
C77B O2 Na1 117.3(9) . . ?
C77B O2 C79 116.3(8) . . ?
C85 O4 Na2 123.0(3) . . ?
C85 O4 C87 111.3(3) . . ?
C87 O4 Na2 124.3(2) . . ?
C2 C1 P1 122.36(19) . . ?
C2 C1 C6 117.9(3) . . ?
C6 C1 P1 119.8(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 P1 121.9(2) . . ?
C12 C7 P1 119.97(19) . . ?
C12 C7 C8 118.1(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.7(3) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 P2 123.2(2) . . ?
C14 C13 C18 117.9(3) . . ?
C18 C13 P2 118.8(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P2 122.3(2) . . ?
C20 C19 C24 118.9(3) . . ?
C24 C19 P2 118.8(2) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 119.6(3) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 P3 122.1(2) . . ?
C30 C25 P3 119.6(2) . . ?
C30 C25 C26 118.3(2) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.5(3) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P3 124.3(2) . . ?
C32 C31 C36 118.1(3) . . ?
C36 C31 P3 117.6(2) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.3(3) . . ?
C35 C36 H36 119.8 . . ?
C38 C37 P4 122.1(2) . . ?
C42 C37 P4 118.9(2) . . ?
C42 C37 C38 119.0(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 119.8(3) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 P4 121.7(2) . . ?
C48 C43 P4 120.4(2) . . ?
C48 C43 C44 117.9(2) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.3(3) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.5(3) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.7(3) . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C47 120.5(3) . . ?
C43 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 P5 121.63(19) . . ?
C50 C49 C54 118.2(2) . . ?
C54 C49 P5 120.1(2) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 120.9(2) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.7(3) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.3(3) . . ?
C53 C54 H54 119.9 . . ?
C56 C55 P5 120.1(2) . . ?
C60 C55 P5 121.0(2) . . ?
C60 C55 C56 118.9(3) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.5(3) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.1(3) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.1(3) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.4(3) . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 120.1(3) . . ?
C55 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 P6 124.8(2) . . ?
C62 C61 C66 116.5(3) . . ?
C66 C61 P6 118.7(2) . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C63 121.1(3) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.3(3) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 H64 120.5 . . ?
C63 C64 C65 118.9(3) . . ?
C65 C64 H64 120.5 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(3) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 H66 119.1 . . ?
C65 C66 C61 121.8(3) . . ?
C65 C66 H66 119.1 . . ?
C68 C67 P6 121.5(2) . . ?
C72 C67 P6 119.8(2) . . ?
C72 C67 C68 118.7(2) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 C67 121.2(3) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.5(3) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(3) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 119.5 . . ?
C70 C71 C72 121.0(3) . . ?
C72 C71 H71 119.5 . . ?
C67 C72 H72 120.2 . . ?
C71 C72 C67 119.7(3) . . ?
C71 C72 H72 120.2 . . ?
O2 C79 H79A 109.5 . . ?
O2 C79 H79B 109.5 . . ?
O2 C79 C80 110.7(3) . . ?
H79A C79 H79B 108.1 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O4 C85 H85A 110.3 . . ?
O4 C85 H85B 110.3 . . ?
O4 C85 C86 107.0(4) . . ?
H85A C85 H85B 108.6 . . ?
C86 C85 H85A 110.3 . . ?
C86 C85 H85B 110.3 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O4 C87 H87A 109.9 . . ?
O4 C87 H87B 109.9 . . ?
O4 C87 C88 109.0(3) . . ?
H87A C87 H87B 108.3 . . ?
C88 C87 H87A 109.9 . . ?
C88 C87 H87B 109.9 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C81A O3A Na2 118.8(10) . . ?
C84A O3A Na2 123.1(16) . . ?
C84A O3A C81A 109.5(9) . . ?
O3A C81A H81A 109.9 . . ?
O3A C81A H81B 109.9 . . ?
H81A C81A H81B 108.3 . . ?
C82A C81A O3A 109.1(9) . . ?
C82A C81A H81A 109.9 . . ?
C82A C81A H81B 109.9 . . ?
C81A C82A H82A 110.4 . . ?
C81A C82A H82B 110.4 . . ?
H82A C82A H82B 108.6 . . ?
C83A C82A C81A 106.8(9) . . ?
C83A C82A H82A 110.4 . . ?
C83A C82A H82B 110.4 . . ?
C82A C83A H83A 110.2 . . ?
C82A C83A H83B 110.2 . . ?
C82A C83A C84A 107.7(9) . . ?
H83A C83A H83B 108.5 . . ?
C84A C83A H83A 110.2 . . ?
C84A C83A H83B 110.2 . . ?
O3A C84A C83A 104.9(9) . . ?
O3A C84A H84A 110.8 . . ?
O3A C84A H84B 110.8 . . ?
C83A C84A H84A 110.8 . . ?
C83A C84A H84B 110.8 . . ?
H84A C84A H84B 108.8 . . ?
O1 C73B H73C 110.1 . . ?
O1 C73B H73D 110.1 . . ?
O1 C73B C74B 108.1(8) . . ?
H73C C73B H73D 108.4 . . ?
C74B C73B H73C 110.1 . . ?
C74B C73B H73D 110.1 . . ?
C73B C74B H74C 110.6 . . ?
C73B C74B H74D 110.6 . . ?
H74C C74B H74D 108.7 . . ?
C75B C74B C73B 105.9(8) . . ?
C75B C74B H74C 110.6 . . ?
C75B C74B H74D 110.6 . . ?
C74B C75B H75C 110.6 . . ?
C74B C75B H75D 110.6 . . ?
C74B C75B C76B 105.8(8) . . ?
H75C C75B H75D 108.7 . . ?
C76B C75B H75C 110.6 . . ?
C76B C75B H75D 110.6 . . ?
O1 C76B C75B 101.5(8) . . ?
O1 C76B H76C 111.5 . . ?
O1 C76B H76D 111.5 . . ?
C75B C76B H76C 111.5 . . ?
C75B C76B H76D 111.5 . . ?
H76C C76B H76D 109.3 . . ?
O2 C77A H77A 109.8 . . ?
O2 C77A H77B 109.8 . . ?
H77A C77A H77B 108.3 . . ?
C78A C77A O2 109.3(4) . . ?
C78A C77A H77A 109.8 . . ?
C78A C77A H77B 109.8 . . ?
C77A C78A H78A 109.5 . . ?
C77A C78A H78B 109.5 . . ?
C77A C78A H78C 109.5 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C81B O3B Na2 133.8(9) . . ?
C84B O3B Na2 115.2(10) . . ?
C84B O3B C81B 110.1(7) . . ?
O3B C81B H81C 110.5 . . ?
O3B C81B H81D 110.5 . . ?
H81C C81B H81D 108.7 . . ?
C82B C81B O3B 106.1(8) . . ?
C82B C81B H81C 110.5 . . ?
C82B C81B H81D 110.5 . . ?
C81B C82B H82C 111.0 . . ?
C81B C82B H82D 111.0 . . ?
C81B C82B C83B 103.6(8) . . ?
H82C C82B H82D 109.0 . . ?
C83B C82B H82C 111.0 . . ?
C83B C82B H82D 111.0 . . ?
C82B C83B H83C 110.7 . . ?
C82B C83B H83D 110.7 . . ?
C82B C83B C84B 105.4(8) . . ?
H83C C83B H83D 108.8 . . ?
C84B C83B H83C 110.7 . . ?
C84B C83B H83D 110.7 . . ?
O3B C84B C83B 105.2(8) . . ?
O3B C84B H84C 110.7 . . ?
O3B C84B H84D 110.7 . . ?
C83B C84B H84C 110.7 . . ?
C83B C84B H84D 110.7 . . ?
H84C C84B H84D 108.8 . . ?
O2 C77B H77C 109.9 . . ?
O2 C77B H77D 109.9 . . ?
O2 C77B C78B 108.8(15) . . ?
H77C C77B H77D 108.3 . . ?
C78B C77B H77C 109.9 . . ?
C78B C77B H77D 109.9 . . ?
C77B C78B H78D 109.5 . . ?
C77B C78B H78E 109.5 . . ?
C77B C78B H78F 109.5 . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C81C O3C Na2 121.1(19) . . ?
C84C O3C Na2 122.4(15) . . ?
C84C O3C C81C 108.1(9) . . ?
O3C C81C H81E 111.1 . . ?
O3C C81C H81F 111.1 . . ?
O3C C81C C82C 103.4(11) . . ?
H81E C81C H81F 109.1 . . ?
C82C C81C H81E 111.1 . . ?
C82C C81C H81F 111.1 . . ?
C81C C82C H82E 112.0 . . ?
C81C C82C H82F 112.0 . . ?
C81C C82C C83C 98.9(11) . . ?
H82E C82C H82F 109.7 . . ?
C83C C82C H82E 112.0 . . ?
C83C C82C H82F 112.0 . . ?
C82C C83C H83E 111.7 . . ?
C82C C83C H83F 111.7 . . ?
C82C C83C C84C 100.3(12) . . ?
H83E C83C H83F 109.5 . . ?
C84C C83C H83E 111.7 . . ?
C84C C83C H83F 111.7 . . ?
O3C C84C C83C 104.5(9) . . ?
O3C C84C H84E 110.8 . . ?
O3C C84C H84F 110.8 . . ?
C83C C84C H84E 110.8 . . ?
C83C C84C H84F 110.8 . . ?
H84E C84C H84F 108.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.050
_oxdiff_exptl_absorpt_empirical_full_min 0.977
####################################################################### 
# 
# 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_kji170055_fa
_database_code_depnum_ccdc_archive 'CCDC 2217489'
loop_
_audit_author_name
_audit_author_address
'Paul G. Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_audit_creation_date             2017-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:44:14 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H61 B3 K O P3 Sn'
_chemical_formula_sum            'C22 H61 B3 K O P3 Sn'
_chemical_formula_weight         624.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C23 H61 B3 K1 O1 P3 Sn1'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   11.09083(13)
_cell_length_b                   15.64326(17)
_cell_length_c                   20.3678(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.5136(10)
_cell_angle_gamma                90
_cell_volume                     3517.40(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42904
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      29.0640
_cell_measurement_theta_min      3.6630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0717
0 -1 1 0.0587
0 -1 -1 0.0311
0 1 1 0.0481
2 0 -1 0.1636
-2 0 1 0.1416
-1 1 -1 0.1214
1 -1 1 0.1124
-1 -1 1 0.1082
0 0 -1 0.0610
0 0 1 0.0610
-1 -2 -1 0.0781
2 1 -2 0.1582

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 1.0000 -1.0000 0.0068 -0.0520 -0.0230
-0.0000 -1.0000 1.0000 -0.0068 0.0520 0.0230
-0.0000 -1.0000 -1.0000 0.0526 0.0228 0.0001
0.0000 1.0000 1.0000 -0.0526 -0.0228 -0.0001
2.0000 -0.0000 -1.0000 -0.0016 0.0392 -0.1238
-2.0000 0.0000 1.0000 0.0016 -0.0392 0.1238
-1.0000 1.0000 -1.0000 0.0224 -0.0790 0.0332
1.0000 -1.0000 1.0000 -0.0224 0.0790 -0.0332
-1.0000 -1.0000 1.0000 0.0089 0.0251 0.0791
-0.0000 -0.0000 -1.0000 0.0297 -0.0146 -0.0114
0.0000 0.0000 1.0000 -0.0297 0.0146 0.0114
-1.0000 -2.0000 -1.0000 0.0911 0.0332 0.0679
2.0000 1.0000 -2.0000 0.0051 -0.0128 -0.1467

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            112187
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.500
_diffrn_reflns_theta_min         3.284
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  -1.00   1.00   10.00    --   -9.14 130.00-119.70   69
  2  ω    -16.00  86.00   1.00   10.00    --   10.16  38.00 150.00  102
  3  ω    -16.00  86.00   1.00   10.00    --   10.16  38.00-120.00  102
  4  ω    -19.00  84.00   1.00   10.00    --   10.16  57.00 -60.00  103
  5  ω    -36.00  92.00   1.00   10.00    --   10.16  19.00  90.00  128
  6  ω    -65.00  45.00   1.00   10.00    --   12.00 -72.00 101.41  110
  7  ω    -11.00  52.00   1.00   10.00    --   12.00 -93.00  32.18   63
  8  ω     22.00  72.00   1.00   10.00    --   12.00-129.00-117.01   50
  9  ω    -31.00  26.00   1.00   10.00    --   10.16  98.00  27.00   57
 10  ω    -23.00  89.00   1.00   10.00    --   10.16  77.00 150.00  112
 11  ω     -4.00  52.00   1.00   10.00    --   10.16 -99.00 -60.00   56
 12  ω    -36.00  92.00   1.00   10.00    --   10.16  19.00 -90.00  128
 13  ω     22.00  74.00   1.00   10.00    --   12.00-132.00-131.75   52
 14  ω    -12.00  51.00   1.00   10.00    --   12.00 -92.00  87.94   63
 15  ω    -16.00  23.00   1.00   10.00    --   10.16  38.00 120.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0156408000
_diffrn_orient_matrix_UB_12      -0.0229076000
_diffrn_orient_matrix_UB_13      -0.0296648000
_diffrn_orient_matrix_UB_21      0.0269175000
_diffrn_orient_matrix_UB_22      -0.0373928000
_diffrn_orient_matrix_UB_23      0.0146419000
_diffrn_orient_matrix_UB_31      -0.0561878000
_diffrn_orient_matrix_UB_32      -0.0115488000
_diffrn_orient_matrix_UB_33      0.0114064000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7542
_reflns_number_total             9067
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         9067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.066
_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)+(0.0148P)²+1.2742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0461
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.49749(2) 0.39105(2) 0.61584(2) 0.01829(3) Uani 1 1 d . . . . .
K1 K 1.00305(3) 0.15360(2) 0.62750(2) 0.02457(7) Uani 1 1 d . . . . .
P1 P 0.70426(3) 0.36445(2) 0.68788(2) 0.02018(8) Uani 1 1 d . . . . .
P2 P 0.41858(3) 0.23595(2) 0.58586(2) 0.02020(8) Uani 1 1 d . . . . .
P3 P 0.35280(3) 0.44185(3) 0.70331(2) 0.02288(8) Uani 1 1 d . . . . .
O1 O 0.89146(10) 0.12077(7) 0.50643(5) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.78940(13) 0.46004(10) 0.66348(8) 0.0279(3) Uani 1 1 d . . . . .
H1 H 0.8700 0.4570 0.6877 0.033 Uiso 1 1 calc R . . . .
C2 C 0.80817(17) 0.45794(13) 0.59013(9) 0.0416(4) Uani 1 1 d . . . . .
H2A H 0.8462 0.4051 0.5800 0.062 Uiso 1 1 calc GR . . . .
H2B H 0.8589 0.5049 0.5799 0.062 Uiso 1 1 calc GR . . . .
H2C H 0.7312 0.4625 0.5645 0.062 Uiso 1 1 calc GR . . . .
C3 C 0.73384(15) 0.54448(10) 0.68202(9) 0.0351(4) Uani 1 1 d . . . . .
H3A H 0.6546 0.5502 0.6590 0.053 Uiso 1 1 calc GR . . . .
H3B H 0.7842 0.5908 0.6701 0.053 Uiso 1 1 calc GR . . . .
H3C H 0.7276 0.5457 0.7287 0.053 Uiso 1 1 calc GR . . . .
C4 C 0.70776(13) 0.37488(10) 0.77890(7) 0.0231(3) Uani 1 1 d . . . . .
H4 H 0.6677 0.4286 0.7887 0.028 Uiso 1 1 calc R . . . .
C5 C 0.63974(14) 0.30193(11) 0.80813(8) 0.0311(4) Uani 1 1 d . . . . .
H5A H 0.5574 0.3014 0.7887 0.047 Uiso 1 1 calc GR . . . .
H5B H 0.6410 0.3097 0.8549 0.047 Uiso 1 1 calc GR . . . .
H5C H 0.6779 0.2486 0.7992 0.047 Uiso 1 1 calc GR . . . .
C6 C 0.83790(14) 0.37776(12) 0.81161(8) 0.0332(4) Uani 1 1 d . . . . .
H6A H 0.8799 0.3268 0.8007 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.8367 0.3815 0.8586 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.8786 0.4268 0.7960 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.43543(15) 0.23514(11) 0.49610(8) 0.0301(4) Uani 1 1 d . . . . .
H7 H 0.4044 0.1799 0.4792 0.036 Uiso 1 1 calc R . . . .
C8 C 0.35803(17) 0.30370(12) 0.45969(9) 0.0403(4) Uani 1 1 d . . . . .
H8A H 0.2759 0.2984 0.4703 0.060 Uiso 1 1 calc GR . . . .
H8B H 0.3608 0.2968 0.4130 0.060 Uiso 1 1 calc GR . . . .
H8C H 0.3886 0.3591 0.4728 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.56681(17) 0.24083(13) 0.48026(9) 0.0432(5) Uani 1 1 d . . . . .
H9A H 0.6002 0.2949 0.4950 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.5701 0.2357 0.4335 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.6128 0.1955 0.5023 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.51275(14) 0.14381(10) 0.61744(8) 0.0267(3) Uani 1 1 d . . . . .
H10 H 0.5973 0.1563 0.6109 0.032 Uiso 1 1 calc R . . . .
C11 C 0.50409(17) 0.13124(11) 0.69086(9) 0.0358(4) Uani 1 1 d . . . . .
H11A H 0.5287 0.1827 0.7140 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.5561 0.0851 0.7066 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.4220 0.1180 0.6983 0.054 Uiso 1 1 calc GR . . . .
C12 C 0.47607(18) 0.06183(11) 0.58000(10) 0.0415(4) Uani 1 1 d . . . . .
H12A H 0.3920 0.0502 0.5838 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.5243 0.0151 0.5983 0.062 Uiso 1 1 calc GR . . . .
H12C H 0.4888 0.0687 0.5343 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.25846(15) 0.52106(11) 0.65332(9) 0.0361(4) Uani 1 1 d . . . . .
H13 H 0.2030 0.5464 0.6826 0.043 Uiso 1 1 calc R . . . .
C14 C 0.17990(17) 0.48149(14) 0.59549(10) 0.0496(5) Uani 1 1 d . . . . .
H14A H 0.2309 0.4549 0.5659 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.1322 0.5253 0.5725 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.1272 0.4394 0.6117 0.074 Uiso 1 1 calc GR . . . .
C15 C 0.33581(19) 0.59372(12) 0.63057(11) 0.0500(5) Uani 1 1 d . . . . .
H15A H 0.3860 0.6161 0.6677 0.075 Uiso 1 1 calc GR . . . .
H15B H 0.2842 0.6382 0.6114 0.075 Uiso 1 1 calc GR . . . .
H15C H 0.3860 0.5727 0.5983 0.075 Uiso 1 1 calc GR . . . .
C16 C 0.23957(14) 0.36495(11) 0.72963(8) 0.0300(4) Uani 1 1 d . . . . .
H16 H 0.1951 0.3413 0.6898 0.036 Uiso 1 1 calc R . . . .
C17 C 0.14803(17) 0.40913(14) 0.76988(12) 0.0539(6) Uani 1 1 d . . . . .
H17A H 0.1900 0.4360 0.8078 0.081 Uiso 1 1 calc GR . . . .
H17B H 0.0923 0.3675 0.7840 0.081 Uiso 1 1 calc GR . . . .
H17C H 0.1043 0.4516 0.7431 0.081 Uiso 1 1 calc GR . . . .
C18 C 0.30023(15) 0.29132(12) 0.76829(8) 0.0359(4) Uani 1 1 d . . . . .
H18A H 0.3566 0.2638 0.7422 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.2399 0.2509 0.7789 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.3426 0.3126 0.8083 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.89311(16) 0.17313(12) 0.44919(8) 0.0375(4) Uani 1 1 d . . . . .
H19A H 0.8108 0.1842 0.4305 0.045 Uiso 1 1 calc R . . . .
H19B H 0.9353 0.1437 0.4163 0.045 Uiso 1 1 calc R . . . .
C20 C 0.95516(19) 0.25543(13) 0.46705(10) 0.0491(5) Uani 1 1 d . . . . .
H20A H 0.9569 0.2901 0.4283 0.074 Uiso 1 1 calc GR . . . .
H20B H 1.0365 0.2442 0.4855 0.074 Uiso 1 1 calc GR . . . .
H20C H 0.9121 0.2850 0.4988 0.074 Uiso 1 1 calc GR . . . .
C21 C 0.82449(17) 0.04456(12) 0.49267(9) 0.0423(4) Uani 1 1 d . . . . .
H21A H 0.8636 0.0101 0.4612 0.051 Uiso 1 1 calc R . . . .
H21B H 0.7435 0.0585 0.4734 0.051 Uiso 1 1 calc R . . . .
C22 C 0.81751(19) -0.00450(13) 0.55484(10) 0.0490(5) Uani 1 1 d . . . . .
H22A H 0.8979 -0.0178 0.5739 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.7733 -0.0565 0.5454 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.7769 0.0292 0.5854 0.074 Uiso 1 1 calc GR . . . .
B1 B 0.80150(17) 0.26655(13) 0.66611(11) 0.0303(4) Uani 1 1 d . . . . .
H1A H 0.7885(17) 0.2555(12) 0.6131(10) 0.045 Uiso 1 1 d R . . . .
H1B H 0.8983(17) 0.2879(12) 0.6818(9) 0.045 Uiso 1 1 d R . . . .
H1C H 0.7747(16) 0.2080(13) 0.6933(9) 0.045 Uiso 1 1 d R . . . .
B2 B 0.24874(16) 0.21152(13) 0.59417(10) 0.0276(4) Uani 1 1 d . . . . .
H2D H 0.2219(16) 0.1599(12) 0.5596(9) 0.041 Uiso 1 1 d R . . . .
H2E H 0.1937(16) 0.2697(12) 0.5819(9) 0.041 Uiso 1 1 d R . . . .
H2F H 0.2406(16) 0.1895(12) 0.6454(9) 0.041 Uiso 1 1 d R . . . .
B3 B 0.42511(17) 0.50404(14) 0.77993(10) 0.0334(4) Uani 1 1 d . . . . .
H3D H 0.5011(17) 0.5430(13) 0.7656(10) 0.050 Uiso 1 1 d R . . . .
H3E H 0.4571(17) 0.4572(13) 0.8187(10) 0.050 Uiso 1 1 d R . . . .
H3F H 0.3500(17) 0.5445(13) 0.7945(9) 0.050 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 P1 2.6341(4) . ?
Sn1 P2 2.6312(4) . ?
Sn1 P3 2.6325(4) . ?
K1 O1 2.6999(11) . ?
K1 C22 3.458(2) . ?
K1 B1 3.0125(18) . ?
K1 H1A 2.855(19) . ?
K1 H1B 2.689(18) . ?
K1 B2 3.0104(18) 1_655 ?
K1 B3 3.0617(19) 2_646 ?
P1 C1 1.8615(16) . ?
P1 C4 1.8577(15) . ?
P1 B1 1.9486(18) . ?
P2 C7 1.8556(16) . ?
P2 C10 1.8581(16) . ?
P2 B2 1.9454(18) . ?
P3 C13 1.8606(17) . ?
P3 C16 1.8550(16) . ?
P3 B3 1.945(2) . ?
O1 C19 1.426(2) . ?
O1 C21 1.418(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.528(2) . ?
C1 C3 1.520(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C5 1.521(2) . ?
C4 C6 1.531(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.521(2) . ?
C7 C9 1.525(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.520(2) . ?
C10 C12 1.527(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.527(3) . ?
C13 C15 1.523(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.530(2) . ?
C16 C18 1.516(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.488(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.489(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
B1 H1A 1.09(2) . ?
B1 H1B 1.140(19) . ?
B1 H1C 1.125(19) . ?
B2 K1 3.0104(18) 1_455 ?
B2 H2D 1.094(19) . ?
B2 H2E 1.111(19) . ?
B2 H2F 1.112(19) . ?
B3 K1 3.0618(19) 2_656 ?
B3 H3D 1.102(19) . ?
B3 H3E 1.11(2) . ?
B3 H3F 1.109(19) . ?

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
P2 Sn1 P1 103.646(12) . . ?
P2 Sn1 P3 102.981(12) . . ?
P3 Sn1 P1 103.026(12) . . ?
O1 K1 C22 43.22(4) . . ?
O1 K1 B1 93.64(5) . . ?
O1 K1 H1A 73.0(4) . . ?
O1 K1 H1B 110.2(4) . . ?
O1 K1 B2 101.34(5) . 1_655 ?
O1 K1 B3 119.10(5) . 2_646 ?
C22 K1 H1A 84.2(4) . . ?
C22 K1 H1B 118.2(4) . . ?
B1 K1 C22 96.04(5) . . ?
B1 K1 H1A 21.2(4) . . ?
B1 K1 H1B 22.2(4) . . ?
B1 K1 B3 116.31(6) . 2_646 ?
H1A K1 H1B 38.5(5) . . ?
B2 K1 C22 129.28(5) 1_655 . ?
B2 K1 B1 126.36(6) 1_655 . ?
B2 K1 H1A 124.9(4) 1_655 . ?
B2 K1 H1B 107.1(4) 1_655 . ?
B2 K1 B3 100.44(5) 1_655 2_646 ?
B3 K1 C22 79.98(6) 2_646 . ?
B3 K1 H1A 130.9(4) 2_646 . ?
B3 K1 H1B 116.2(4) 2_646 . ?
C1 P1 Sn1 99.28(5) . . ?
C1 P1 B1 105.34(8) . . ?
C4 P1 Sn1 118.40(5) . . ?
C4 P1 C1 103.49(7) . . ?
C4 P1 B1 109.70(8) . . ?
B1 P1 Sn1 117.95(6) . . ?
C7 P2 Sn1 99.91(5) . . ?
C7 P2 C10 103.26(7) . . ?
C7 P2 B2 105.92(8) . . ?
C10 P2 Sn1 118.14(5) . . ?
C10 P2 B2 109.53(8) . . ?
B2 P2 Sn1 117.66(6) . . ?
C13 P3 Sn1 100.26(6) . . ?
C13 P3 B3 105.83(9) . . ?
C16 P3 Sn1 118.26(5) . . ?
C16 P3 C13 103.26(8) . . ?
C16 P3 B3 109.32(8) . . ?
B3 P3 Sn1 117.56(6) . . ?
C19 O1 K1 126.62(10) . . ?
C21 O1 K1 121.73(10) . . ?
C21 O1 C19 111.64(13) . . ?
P1 C1 H1 106.8 . . ?
C2 C1 P1 111.34(12) . . ?
C2 C1 H1 106.8 . . ?
C3 C1 P1 113.79(11) . . ?
C3 C1 H1 106.8 . . ?
C3 C1 C2 110.98(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C4 H4 108.2 . . ?
C5 C4 P1 111.18(11) . . ?
C5 C4 H4 108.2 . . ?
C5 C4 C6 109.51(13) . . ?
C6 C4 P1 111.43(10) . . ?
C6 C4 H4 108.2 . . ?
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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P2 C7 H7 106.7 . . ?
C8 C7 P2 111.72(12) . . ?
C8 C7 H7 106.7 . . ?
C8 C7 C9 111.19(15) . . ?
C9 C7 P2 113.37(12) . . ?
C9 C7 H7 106.7 . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10 108.2 . . ?
C11 C10 P2 110.75(11) . . ?
C11 C10 H10 108.2 . . ?
C11 C10 C12 110.09(14) . . ?
C12 C10 P2 111.38(11) . . ?
C12 C10 H10 108.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P3 C13 H13 106.8 . . ?
C14 C13 P3 113.66(13) . . ?
C14 C13 H13 106.8 . . ?
C15 C13 P3 111.10(12) . . ?
C15 C13 H13 106.8 . . ?
C15 C13 C14 111.35(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P3 C16 H16 107.8 . . ?
C17 C16 P3 111.38(12) . . ?
C17 C16 H16 107.8 . . ?
C18 C16 P3 111.35(11) . . ?
C18 C16 H16 107.8 . . ?
C18 C16 C17 110.44(16) . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 H19A 109.7 . . ?
O1 C19 H19B 109.7 . . ?
O1 C19 C20 109.81(15) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
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 . . ?
O1 C21 H21A 109.8 . . ?
O1 C21 H21B 109.8 . . ?
O1 C21 C22 109.52(15) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
K1 C22 H22A 59.4 . . ?
K1 C22 H22B 164.5 . . ?
K1 C22 H22C 68.1 . . ?
C21 C22 K1 85.29(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
K1 B1 H1A 71.3(10) . . ?
K1 B1 H1B 62.8(9) . . ?
K1 B1 H1C 83.6(9) . . ?
P1 B1 K1 163.98(10) . . ?
P1 B1 H1A 109.1(10) . . ?
P1 B1 H1B 103.5(9) . . ?
P1 B1 H1C 110.4(9) . . ?
H1A B1 H1B 110.8(14) . . ?
H1A B1 H1C 110.0(14) . . ?
H1B B1 H1C 112.8(13) . . ?
K1 B2 H2D 74.1(9) 1_455 . ?
K1 B2 H2E 78.9(9) 1_455 . ?
K1 B2 H2F 62.5(9) 1_455 . ?
P2 B2 K1 169.67(10) . 1_455 ?
P2 B2 H2D 107.2(9) . . ?
P2 B2 H2E 109.6(9) . . ?
P2 B2 H2F 108.0(9) . . ?
H2D B2 H2E 110.5(13) . . ?
H2D B2 H2F 109.5(14) . . ?
H2E B2 H2F 111.9(13) . . ?
K1 B3 H3D 65.2(10) 2_656 . ?
K1 B3 H3E 91.1(10) 2_656 . ?
K1 B3 H3F 63.7(10) 2_656 . ?
P3 B3 K1 159.87(11) . 2_656 ?
P3 B3 H3D 109.3(10) . . ?
P3 B3 H3E 108.6(10) . . ?
P3 B3 H3F 103.7(10) . . ?
H3D B3 H3E 110.7(14) . . ?
H3D B3 H3F 111.7(14) . . ?
H3E B3 H3F 112.5(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.018
_oxdiff_exptl_absorpt_empirical_full_min 0.968
####################################################################### 
# 
# 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_kji180017
_database_code_depnum_ccdc_archive 'CCDC 2217488'
loop_
_audit_author_name
_audit_author_address
'Paul Waddell'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_audit_creation_date             2022-12-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H45 B3 P3 Sn, C16 H32 Li O4'
_chemical_formula_sum            'C43 H77 B3 Li O4 P3 Sn'
_chemical_formula_weight         909.01
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.1453(3)
_cell_length_b                   19.0113(2)
_cell_length_c                   30.2806(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9870.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30684
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.3270
_cell_measurement_theta_min      3.6020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            151804
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.809
_diffrn_reflns_theta_min         3.297
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  17.00   0.75   30.00    --   -9.14 -38.00 150.00  136
  2  ω    -23.00  88.00   0.75   30.00    --   10.16  77.00 -30.00  148
  3  ω    -19.00  83.00   0.75   30.00    --   10.16  57.00 150.00  136
  4  ω    -66.00  36.00   0.75   30.00    --   10.16 -38.00-150.00  136
  5  ω    -19.00  83.00   0.75   30.00    --   10.16  57.00  90.00  136
  6  ω     -4.00  41.00   0.75   30.00    --   10.16 -99.00 150.00   60
  7  ω      6.00  57.00   0.75   30.00    --   10.16-110.00  28.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8243
_reflns_number_total             12235
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         12235
_refine_ls_number_restraints     1026
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+11.2647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C37B-C36B \\sim C37A-C36A
 with sigma of 0.02
 C37B-C38B \\sim C37A-C38A
 with sigma of 0.02
 C39B-C38B \\sim C39A-C38A
 with sigma of 0.02
 O3A-C39B \\sim O3A-C39A
 with sigma of 0.02
 O3A-C36B \\sim O3A-C36A
 with sigma of 0.02
 O3B-C39B \\sim O3A-C39A
 with sigma of 0.02
 O3B-C36B \\sim O3A-C36A
 with sigma of 0.02
 O3B-Li1 \\sim O3A-Li1
 with sigma of 0.02
 O4B-C40B \\sim O4A-C40A
 with sigma of 0.02
 O4B-C43B \\sim O4A-C43A
 with sigma of 0.02
 C43B-C42B \\sim C43A-C42A
 with sigma of 0.02
 C42A-C41A \\sim C42B-C41B
 with sigma of 0.02
 C41B-C40B \\sim C41A-C40A
 with sigma of 0.02
 O4B-Li1 \\sim O4A-Li1
 with sigma of 0.02
 O2B-C32B \\sim O2A-C32A
 with sigma of 0.02
 C33B-C32B \\sim C33A-C32A
 with sigma of 0.02
 C34B-C33B \\sim C34A-C33A
 with sigma of 0.02
 C35A-C34A \\sim C35B-C34B
 with sigma of 0.02
 O2A-C35A \\sim O2B-C35B
 with sigma of 0.02
 O2A-Li1 \\sim O2B-Li1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim O3B \\sim C36B \\sim C37B
\\sim C38B \\sim C39B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O2A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim O2B \\sim C32B \\sim C33B
\\sim C34B \\sim C35B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O4A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim O4B \\sim C40B \\sim C41B
\\sim C42B \\sim C43B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O2A(0.71974) O3A(0.57918) O4A(0.67672) C32A(0.71974) H32A(0.71974)
 H32B(0.71974) C33A(0.71974) H33A(0.71974) H33B(0.71974) C34A(0.71974)
 H34A(0.71974) H34B(0.71974) C35A(0.71974) H35A(0.71974) H35B(0.71974)
 C36A(0.57918) H36A(0.57918) H36B(0.57918) C37A(0.57918) H37A(0.57918)
 H37B(0.57918) C38A(0.57918) H38A(0.57918) H38B(0.57918) C39A(0.57918)
 H39A(0.57918) H39B(0.57918) C40A(0.67672) H40A(0.67672) H40B(0.67672)
 C41A(0.67672) H41A(0.67672) H41B(0.67672) C42A(0.67672) H42A(0.67672)
 H42B(0.67672) C43A(0.67672) H43A(0.67672) H43B(0.67672) O2B(0.28026)
 O3B(0.42082) O4B(0.32328) C32B(0.28026) H32C(0.28026) H32D(0.28026)
 C33B(0.28026) H33C(0.28026) H33D(0.28026) C34B(0.28026) H34C(0.28026)
 H34D(0.28026) C35B(0.28026) H35C(0.28026) H35D(0.28026) C36B(0.42082)
 H36C(0.42082) H36D(0.42082) C37B(0.42082) H37C(0.42082) H37D(0.42082)
 C38B(0.42082) H38C(0.42082) H38D(0.42082) C39B(0.42082) H39C(0.42082)
 H39D(0.42082) C40B(0.32328) H40C(0.32328) H40D(0.32328) C41B(0.32328)
 H41C(0.32328) H41D(0.32328) C42B(0.32328) H42C(0.32328) H42D(0.32328)
 C43B(0.32328) H43C(0.32328) H43D(0.32328)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C16(H16), C25(H25)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32A(H32A,
 H32B), C33A(H33A,H33B), C34A(H34A,H34B), C35A(H35A,H35B), C36A(H36A,H36B),
 C37A(H37A,H37B), C38A(H38A,H38B), C39A(H39A,H39B), C40A(H40A,H40B), C41A(H41A,
 H41B), C42A(H42A,H42B), C43A(H43A,H43B), C32B(H32C,H32D), C33B(H33C,H33D),
 C34B(H34C,H34D), C35B(H35C,H35D), C36B(H36C,H36D), C37B(H37C,H37D), C38B(H38C,
 H38D), C39B(H39C,H39D), C40B(H40C,H40D), C41B(H41C,H41D), C42B(H42C,H42D),
 C43B(H43C,H43D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.75405(2) 0.45243(2) 0.60210(2) 0.02611(6) Uani 1 1 d . . . . .
P1 P 0.63753(4) 0.52099(4) 0.63824(2) 0.03174(16) Uani 1 1 d . . . . .
P2 P 0.75652(4) 0.51066(3) 0.52324(2) 0.02600(14) Uani 1 1 d . . . . .
P3 P 0.87525(4) 0.51484(3) 0.63834(2) 0.02936(15) Uani 1 1 d . . . . .
O1 O 0.62135(11) 0.25925(10) 0.38999(6) 0.0408(5) Uani 1 1 d . . . . .
C1 C 0.65347(16) 0.61216(14) 0.65498(9) 0.0357(6) Uani 1 1 d . . . . .
C2 C 0.65287(16) 0.66746(14) 0.62486(10) 0.0383(6) Uani 1 1 d . . . . .
H2 H 0.642769 0.658270 0.594555 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6669(2) 0.73603(16) 0.63871(12) 0.0515(8) Uani 1 1 d . . . . .
H3 H 0.665188 0.773522 0.617995 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6834(2) 0.74972(18) 0.68231(13) 0.0673(10) Uani 1 1 d . . . . .
H4 H 0.693749 0.796513 0.691606 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6847(3) 0.6955(2) 0.71249(12) 0.0698(11) Uani 1 1 d . . . . .
H5 H 0.696632 0.705055 0.742549 0.084 Uiso 1 1 calc R U . . .
C6 C 0.6688(2) 0.62706(17) 0.69924(11) 0.0548(9) Uani 1 1 d . . . . .
H6 H 0.668443 0.590197 0.720419 0.066 Uiso 1 1 calc R U . . .
C7 C 0.55758(16) 0.52471(16) 0.59754(10) 0.0422(7) Uani 1 1 d . . . . .
H7 H 0.574369 0.555440 0.572476 0.051 Uiso 1 1 calc R U . . .
C8 C 0.48375(18) 0.55629(18) 0.61797(13) 0.0563(9) Uani 1 1 d . . . . .
H8A H 0.467560 0.527749 0.643312 0.084 Uiso 1 1 calc R U . . .
H8B H 0.441954 0.556888 0.595897 0.084 Uiso 1 1 calc R U . . .
H8C H 0.494491 0.604455 0.627777 0.084 Uiso 1 1 calc R U . . .
C9 C 0.54156(19) 0.45096(18) 0.57946(13) 0.0576(9) Uani 1 1 d . . . . .
H9A H 0.588856 0.432588 0.565421 0.086 Uiso 1 1 calc R U . . .
H9B H 0.499413 0.453225 0.557646 0.086 Uiso 1 1 calc R U . . .
H9C H 0.526148 0.419841 0.603740 0.086 Uiso 1 1 calc R U . . .
C10 C 0.72667(15) 0.60221(13) 0.51816(8) 0.0280(5) Uani 1 1 d . . . . .
C11 C 0.77474(17) 0.65750(13) 0.53176(9) 0.0331(6) Uani 1 1 d . . . . .
H11 H 0.824214 0.647776 0.544492 0.040 Uiso 1 1 calc R U . . .
C12 C 0.75019(19) 0.72670(14) 0.52666(9) 0.0417(7) Uani 1 1 d . . . . .
H12 H 0.783129 0.764195 0.535727 0.050 Uiso 1 1 calc R U . . .
C13 C 0.6782(2) 0.74113(16) 0.50850(10) 0.0486(8) Uani 1 1 d . . . . .
H13 H 0.661818 0.788545 0.504949 0.058 Uiso 1 1 calc R U . . .
C14 C 0.63029(19) 0.68758(17) 0.49560(10) 0.0472(8) Uani 1 1 d . . . . .
H14 H 0.580424 0.697861 0.483532 0.057 Uiso 1 1 calc R U . . .
C15 C 0.65421(16) 0.61793(15) 0.50004(9) 0.0360(6) Uani 1 1 d . . . . .
H15 H 0.620843 0.580949 0.490638 0.043 Uiso 1 1 calc R U . . .
C16 C 0.85909(15) 0.51079(13) 0.50385(9) 0.0312(6) Uani 1 1 d . . . . .
H16 H 0.891608 0.537514 0.525530 0.037 Uiso 1 1 calc R U . . .
C17 C 0.86639(19) 0.54575(16) 0.45865(10) 0.0469(7) Uani 1 1 d . . . . .
H17A H 0.833922 0.520507 0.437240 0.070 Uiso 1 1 calc R U . . .
H17B H 0.920952 0.544429 0.449040 0.070 Uiso 1 1 calc R U . . .
H17C H 0.848986 0.594744 0.460650 0.070 Uiso 1 1 calc R U . . .
C18 C 0.88930(19) 0.43518(15) 0.50129(10) 0.0441(7) Uani 1 1 d . . . . .
H18A H 0.879939 0.411424 0.529523 0.066 Uiso 1 1 calc R U . . .
H18B H 0.945386 0.435652 0.495048 0.066 Uiso 1 1 calc R U . . .
H18C H 0.861942 0.410020 0.477672 0.066 Uiso 1 1 calc R U . . .
C19 C 0.90250(15) 0.60379(13) 0.62174(9) 0.0304(6) Uani 1 1 d . . . . .
C20 C 0.86134(17) 0.66274(14) 0.63586(9) 0.0377(6) Uani 1 1 d . . . . .
H20 H 0.817615 0.657230 0.654812 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8839(2) 0.72980(15) 0.62236(11) 0.0460(7) Uani 1 1 d . . . . .
H21 H 0.856266 0.769868 0.632708 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9460(2) 0.73816(16) 0.59410(11) 0.0510(8) Uani 1 1 d . . . . .
H22 H 0.960577 0.783870 0.584483 0.061 Uiso 1 1 calc R U . . .
C23 C 0.98708(19) 0.68025(16) 0.57975(11) 0.0466(7) Uani 1 1 d . . . . .
H23 H 1.030112 0.686202 0.560344 0.056 Uiso 1 1 calc R U . . .
C24 C 0.96599(16) 0.61332(15) 0.59345(9) 0.0366(6) Uani 1 1 d . . . . .
H24 H 0.994884 0.573707 0.583542 0.044 Uiso 1 1 calc R U . . .
C25 C 0.86234(19) 0.52239(15) 0.69862(9) 0.0425(7) Uani 1 1 d . . . . .
H25 H 0.821743 0.558903 0.704660 0.051 Uiso 1 1 calc R U . . .
C26 C 0.9387(2) 0.54560(19) 0.72005(11) 0.0579(9) Uani 1 1 d . . . . .
H26A H 0.979566 0.511101 0.713487 0.087 Uiso 1 1 calc R U . . .
H26B H 0.931614 0.548972 0.752095 0.087 Uiso 1 1 calc R U . . .
H26C H 0.953976 0.591636 0.708331 0.087 Uiso 1 1 calc R U . . .
C27 C 0.8348(2) 0.45277(17) 0.71774(11) 0.0583(9) Uani 1 1 d . . . . .
H27A H 0.785233 0.439395 0.703969 0.087 Uiso 1 1 calc R U . . .
H27B H 0.827463 0.457649 0.749686 0.087 Uiso 1 1 calc R U . . .
H27C H 0.873917 0.416362 0.711879 0.087 Uiso 1 1 calc R U . . .
C28 C 0.5535(2) 0.21663(18) 0.39544(12) 0.0541(9) Uani 1 1 d . . . . .
H28A H 0.565948 0.166661 0.389553 0.065 Uiso 1 1 calc R U . . .
H28B H 0.512050 0.231686 0.374704 0.065 Uiso 1 1 calc R U . . .
C29 C 0.5270(3) 0.2257(2) 0.44195(14) 0.0739(12) Uani 1 1 d . . . . .
H29A H 0.469573 0.231022 0.443219 0.089 Uiso 1 1 calc R U . . .
H29B H 0.542192 0.184588 0.460054 0.089 Uiso 1 1 calc R U . . .
C30 C 0.5656(2) 0.2897(2) 0.45806(12) 0.0642(10) Uani 1 1 d . . . . .
H30A H 0.578960 0.285248 0.489747 0.077 Uiso 1 1 calc R U . . .
H30B H 0.531664 0.331314 0.454018 0.077 Uiso 1 1 calc R U . . .
C31 C 0.63785(18) 0.29569(17) 0.43046(10) 0.0460(7) Uani 1 1 d . . . . .
H31A H 0.650169 0.345680 0.424530 0.055 Uiso 1 1 calc R U . . .
H31B H 0.682799 0.273893 0.445748 0.055 Uiso 1 1 calc R U . . .
B1 B 0.6067(3) 0.4636(2) 0.68846(13) 0.0498(9) Uani 1 1 d . . . . .
H1A H 0.656(2) 0.4659(19) 0.7129(12) 0.075 Uiso 1 1 d . U . . .
H1B H 0.554(2) 0.4882(19) 0.7014(12) 0.075 Uiso 1 1 d . U . . .
H1C H 0.603(2) 0.411(2) 0.6755(12) 0.075 Uiso 1 1 d . U . . .
B2 B 0.6949(2) 0.45088(19) 0.48443(13) 0.0442(8) Uani 1 1 d . . . . .
H2A H 0.632(2) 0.4595(17) 0.4926(11) 0.066 Uiso 1 1 d . U . . .
H2B H 0.713(2) 0.3960(19) 0.4924(11) 0.066 Uiso 1 1 d . U . . .
H2C H 0.705(2) 0.4695(18) 0.4505(12) 0.066 Uiso 1 1 d . U . . .
B3 B 0.9575(2) 0.44710(18) 0.62519(12) 0.0381(7) Uani 1 1 d . . . . .
H3A H 0.9632(19) 0.4482(16) 0.5875(11) 0.057 Uiso 1 1 d . U . . .
H3B H 1.0103(19) 0.4649(16) 0.6438(11) 0.057 Uiso 1 1 d . U . . .
H3C H 0.9349(18) 0.3933(17) 0.6452(10) 0.057 Uiso 1 1 d . U . . .
Li1 Li 0.6889(3) 0.2601(3) 0.34001(16) 0.0404(10) Uani 1 1 d D . . . .
O2A O 0.6355(4) 0.2333(4) 0.2877(2) 0.0464(14) Uani 0.7197 1 d D U P A 1
O3A O 0.7723(9) 0.1933(9) 0.3483(6) 0.044(3) Uani 0.5792 1 d D U P A 1
O4A O 0.7444(6) 0.3488(4) 0.3395(4) 0.045(2) Uani 0.6767 1 d D U P A 1
C32A C 0.6073(6) 0.1619(3) 0.2814(2) 0.0617(18) Uani 0.7197 1 d D U P A 1
H32A H 0.608564 0.135698 0.309682 0.074 Uiso 0.7197 1 calc R U P A 1
H32B H 0.640199 0.136720 0.259691 0.074 Uiso 0.7197 1 calc R U P A 1
C33A C 0.5264(5) 0.1678(4) 0.2651(3) 0.0575(18) Uani 0.7197 1 d D U P A 1
H33A H 0.488658 0.170121 0.289760 0.069 Uiso 0.7197 1 calc R U P A 1
H33B H 0.512717 0.127755 0.245620 0.069 Uiso 0.7197 1 calc R U P A 1
C34A C 0.5288(7) 0.2355(4) 0.2399(4) 0.074(3) Uani 0.7197 1 d D U P A 1
H34A H 0.477093 0.258710 0.240418 0.088 Uiso 0.7197 1 calc R U P A 1
H34B H 0.543630 0.226893 0.208724 0.088 Uiso 0.7197 1 calc R U P A 1
C35A C 0.5896(4) 0.2811(3) 0.2627(2) 0.0629(17) Uani 0.7197 1 d D U P A 1
H35A H 0.622094 0.306257 0.240778 0.076 Uiso 0.7197 1 calc R U P A 1
H35B H 0.564322 0.316147 0.282252 0.076 Uiso 0.7197 1 calc R U P A 1
C36A C 0.7724(10) 0.1429(10) 0.3839(6) 0.056(3) Uani 0.5792 1 d D U P A 1
H36A H 0.737859 0.102490 0.377421 0.067 Uiso 0.5792 1 calc R U P A 1
H36B H 0.756519 0.164792 0.412146 0.067 Uiso 0.5792 1 calc R U P A 1
C37A C 0.8589(7) 0.1210(6) 0.3845(3) 0.059(3) Uani 0.5792 1 d D U P A 1
H37A H 0.892855 0.159028 0.395889 0.071 Uiso 0.5792 1 calc R U P A 1
H37B H 0.867387 0.077660 0.401910 0.071 Uiso 0.5792 1 calc R U P A 1
C38A C 0.8714(6) 0.1087(5) 0.3357(3) 0.054(2) Uani 0.5792 1 d D U P A 1
H38A H 0.842182 0.067272 0.324731 0.065 Uiso 0.5792 1 calc R U P A 1
H38B H 0.927264 0.104021 0.328019 0.065 Uiso 0.5792 1 calc R U P A 1
C39A C 0.8359(6) 0.1792(6) 0.3189(4) 0.058(3) Uani 0.5792 1 d D U P A 1
H39A H 0.875082 0.217445 0.320134 0.069 Uiso 0.5792 1 calc R U P A 1
H39B H 0.817219 0.174452 0.288088 0.069 Uiso 0.5792 1 calc R U P A 1
C40A C 0.7297(7) 0.4105(6) 0.3132(4) 0.052(3) Uani 0.6767 1 d D U P A 1
H40A H 0.680999 0.433736 0.322971 0.062 Uiso 0.6767 1 calc R U P A 1
H40B H 0.724112 0.397497 0.281701 0.062 Uiso 0.6767 1 calc R U P A 1
C41A C 0.7989(5) 0.4598(7) 0.3193(4) 0.063(2) Uani 0.6767 1 d D U P A 1
H41A H 0.813470 0.482633 0.291096 0.076 Uiso 0.6767 1 calc R U P A 1
H41B H 0.787409 0.496539 0.341545 0.076 Uiso 0.6767 1 calc R U P A 1
C42A C 0.8593(4) 0.4131(4) 0.3344(3) 0.071(2) Uani 0.6767 1 d D U P A 1
H42A H 0.900350 0.438939 0.350647 0.085 Uiso 0.6767 1 calc R U P A 1
H42B H 0.883290 0.387259 0.309466 0.085 Uiso 0.6767 1 calc R U P A 1
C43A C 0.8137(6) 0.3630(4) 0.3652(3) 0.065(3) Uani 0.6767 1 d D U P A 1
H43A H 0.843489 0.319350 0.371147 0.078 Uiso 0.6767 1 calc R U P A 1
H43B H 0.800698 0.386017 0.393606 0.078 Uiso 0.6767 1 calc R U P A 1
O2B O 0.6183(13) 0.2456(11) 0.2922(7) 0.062(5) Uani 0.2803 1 d D U P A 2
O3B O 0.7594(13) 0.1829(12) 0.3470(9) 0.054(5) Uani 0.4208 1 d D U P A 2
O4B O 0.7534(12) 0.3413(9) 0.3301(9) 0.043(4) Uani 0.3233 1 d D U P A 2
C32B C 0.6113(15) 0.1811(10) 0.2672(8) 0.086(5) Uani 0.2803 1 d D U P A 2
H32C H 0.622795 0.138872 0.285174 0.103 Uiso 0.2803 1 calc R U P A 2
H32D H 0.643974 0.181168 0.240206 0.103 Uiso 0.2803 1 calc R U P A 2
C33B C 0.5258(15) 0.1887(13) 0.2571(11) 0.087(6) Uani 0.2803 1 d D U P A 2
H33C H 0.509028 0.152655 0.235495 0.104 Uiso 0.2803 1 calc R U P A 2
H33D H 0.494422 0.183349 0.284316 0.104 Uiso 0.2803 1 calc R U P A 2
C34B C 0.5162(18) 0.2597(12) 0.2386(9) 0.078(6) Uani 0.2803 1 d D U P A 2
H34C H 0.461166 0.274073 0.234315 0.093 Uiso 0.2803 1 calc R U P A 2
H34D H 0.547526 0.268637 0.211679 0.093 Uiso 0.2803 1 calc R U P A 2
C35B C 0.5527(12) 0.2871(10) 0.2807(7) 0.092(5) Uani 0.2803 1 d D U P A 2
H35C H 0.569041 0.336610 0.276498 0.111 Uiso 0.2803 1 calc R U P A 2
H35D H 0.513939 0.285630 0.304884 0.111 Uiso 0.2803 1 calc R U P A 2
C36B C 0.7810(14) 0.1525(15) 0.3884(8) 0.062(5) Uani 0.4208 1 d D U P A 2
H36C H 0.735573 0.129874 0.402762 0.075 Uiso 0.4208 1 calc R U P A 2
H36D H 0.802598 0.188577 0.408532 0.075 Uiso 0.4208 1 calc R U P A 2
C37B C 0.8432(10) 0.0977(8) 0.3763(5) 0.069(4) Uani 0.4208 1 d D U P A 2
H37C H 0.877811 0.087089 0.401570 0.082 Uiso 0.4208 1 calc R U P A 2
H37D H 0.819501 0.053595 0.365263 0.082 Uiso 0.4208 1 calc R U P A 2
C38B C 0.8858(9) 0.1365(7) 0.3403(5) 0.070(4) Uani 0.4208 1 d D U P A 2
H38C H 0.919995 0.105054 0.322816 0.084 Uiso 0.4208 1 calc R U P A 2
H38D H 0.916314 0.176659 0.351786 0.084 Uiso 0.4208 1 calc R U P A 2
C39B C 0.8125(9) 0.1607(10) 0.3137(7) 0.072(5) Uani 0.4208 1 d D U P A 2
H39C H 0.825600 0.199983 0.293500 0.087 Uiso 0.4208 1 calc R U P A 2
H39D H 0.790568 0.121409 0.296179 0.087 Uiso 0.4208 1 calc R U P A 2
C40B C 0.7162(16) 0.4079(12) 0.3225(11) 0.059(5) Uani 0.3233 1 d D U P A 2
H40C H 0.672063 0.414823 0.343122 0.070 Uiso 0.3233 1 calc R U P A 2
H40D H 0.696611 0.411125 0.291819 0.070 Uiso 0.3233 1 calc R U P A 2
C41B C 0.7791(13) 0.4611(14) 0.3306(9) 0.084(6) Uani 0.3233 1 d D U P A 2
H41C H 0.800222 0.478296 0.302197 0.101 Uiso 0.3233 1 calc R U P A 2
H41D H 0.757736 0.501715 0.347120 0.101 Uiso 0.3233 1 calc R U P A 2
C42B C 0.8392(13) 0.4281(9) 0.3556(7) 0.104(6) Uani 0.3233 1 d D U P A 2
H42C H 0.835989 0.442632 0.386993 0.125 Uiso 0.3233 1 calc R U P A 2
H42D H 0.891085 0.441758 0.344053 0.125 Uiso 0.3233 1 calc R U P A 2
C43B C 0.8277(14) 0.3495(10) 0.3515(8) 0.070(6) Uani 0.3233 1 d D U P A 2
H43C H 0.869809 0.328221 0.333588 0.084 Uiso 0.3233 1 calc R U P A 2
H43D H 0.827332 0.326994 0.381005 0.084 Uiso 0.3233 1 calc R U P A 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 2.6244(7) . ?
Sn1 P2 2.6323(6) . ?
Sn1 P3 2.6325(7) . ?
P1 C1 1.827(3) . ?
P1 C7 1.845(3) . ?
P1 B1 1.945(3) . ?
P2 C10 1.821(3) . ?
P2 C16 1.854(3) . ?
P2 B2 1.947(3) . ?
P3 C19 1.825(3) . ?
P3 C25 1.844(3) . ?
P3 B3 1.951(3) . ?
O1 C28 1.428(4) . ?
O1 C31 1.436(3) . ?
O1 Li1 1.905(5) . ?
C1 C2 1.392(4) . ?
C1 C6 1.395(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(5) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.532(4) . ?
C7 C9 1.530(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.398(4) . ?
C10 C15 1.391(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(4) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.527(4) . ?
C16 C18 1.530(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.392(4) . ?
C19 C24 1.397(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.527(5) . ?
C25 C27 1.520(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.490(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.468(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.499(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
B1 H1A 1.12(4) . ?
B1 H1B 1.10(4) . ?
B1 H1C 1.08(4) . ?
B2 H2A 1.12(4) . ?
B2 H2B 1.12(4) . ?
B2 H2C 1.10(4) . ?
B3 H3A 1.15(3) . ?
B3 H3B 1.12(3) . ?
B3 H3C 1.25(3) . ?
Li1 O2A 1.899(7) . ?
Li1 O3A 1.929(9) . ?
Li1 O4A 1.937(8) . ?
Li1 O2B 1.907(13) . ?
Li1 O3B 1.913(13) . ?
Li1 O4B 1.923(14) . ?
O2A C32A 1.453(8) . ?
O2A C35A 1.421(7) . ?
O3A C36A 1.442(11) . ?
O3A C39A 1.433(9) . ?
O4A C40A 1.440(9) . ?
O4A C43A 1.446(7) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.477(8) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.497(8) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.524(9) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.541(13) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.511(10) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.557(11) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C41A 1.523(8) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.438(9) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.547(10) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
O2B C32B 1.447(15) . ?
O2B C35B 1.417(15) . ?
O3B C36B 1.429(15) . ?
O3B C39B 1.424(13) . ?
O4B C40B 1.436(16) . ?
O4B C43B 1.438(14) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.505(16) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.472(17) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.514(17) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.535(15) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.504(14) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.562(14) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.499(15) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.424(15) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.513(16) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Sn1 P2 100.47(2) . . ?
P1 Sn1 P3 101.73(2) . . ?
P2 Sn1 P3 100.13(2) . . ?
C1 P1 Sn1 118.24(9) . . ?
C1 P1 C7 105.09(14) . . ?
C1 P1 B1 110.85(16) . . ?
C7 P1 Sn1 107.83(10) . . ?
C7 P1 B1 110.01(17) . . ?
B1 P1 Sn1 104.72(13) . . ?
C10 P2 Sn1 118.30(8) . . ?
C10 P2 C16 103.80(12) . . ?
C10 P2 B2 110.76(15) . . ?
C16 P2 Sn1 107.65(9) . . ?
C16 P2 B2 108.94(15) . . ?
B2 P2 Sn1 107.06(12) . . ?
C19 P3 Sn1 120.32(9) . . ?
C19 P3 C25 103.37(13) . . ?
C19 P3 B3 111.74(14) . . ?
C25 P3 Sn1 110.67(11) . . ?
C25 P3 B3 109.88(15) . . ?
B3 P3 Sn1 100.84(11) . . ?
C28 O1 C31 109.6(2) . . ?
C28 O1 Li1 126.3(2) . . ?
C31 O1 Li1 123.6(2) . . ?
C2 C1 P1 122.3(2) . . ?
C2 C1 C6 118.5(3) . . ?
C6 C1 P1 119.2(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
P1 C7 H7 108.4 . . ?
C8 C7 P1 111.1(2) . . ?
C8 C7 H7 108.4 . . ?
C9 C7 P1 109.7(2) . . ?
C9 C7 H7 108.4 . . ?
C9 C7 C8 110.8(3) . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P2 121.9(2) . . ?
C15 C10 P2 119.3(2) . . ?
C15 C10 C11 118.8(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.4(3) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
P2 C16 H16 108.8 . . ?
C17 C16 P2 111.24(19) . . ?
C17 C16 H16 108.8 . . ?
C17 C16 C18 109.6(2) . . ?
C18 C16 P2 109.63(19) . . ?
C18 C16 H16 108.8 . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P3 122.1(2) . . ?
C20 C19 C24 118.6(2) . . ?
C24 C19 P3 119.2(2) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
P3 C25 H25 108.6 . . ?
C26 C25 P3 109.9(2) . . ?
C26 C25 H25 108.6 . . ?
C27 C25 P3 110.3(2) . . ?
C27 C25 H25 108.6 . . ?
C27 C25 C26 110.9(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 H28A 110.3 . . ?
O1 C28 H28B 110.3 . . ?
O1 C28 C29 107.0(3) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
C28 C29 H29A 110.6 . . ?
C28 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 C28 105.8(3) . . ?
C30 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
C29 C30 C31 104.5(3) . . ?
H30A C30 H30B 108.9 . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
O1 C31 C30 106.0(2) . . ?
O1 C31 H31A 110.5 . . ?
O1 C31 H31B 110.5 . . ?
C30 C31 H31A 110.5 . . ?
C30 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
P1 B1 H1A 106.9(19) . . ?
P1 B1 H1B 105.4(19) . . ?
P1 B1 H1C 104.8(19) . . ?
H1A B1 H1B 112(3) . . ?
H1A B1 H1C 109(3) . . ?
H1B B1 H1C 118(3) . . ?
P2 B2 H2A 107.7(18) . . ?
P2 B2 H2B 105.0(18) . . ?
P2 B2 H2C 106.9(18) . . ?
H2A B2 H2B 111(3) . . ?
H2A B2 H2C 108(3) . . ?
H2B B2 H2C 117(3) . . ?
P3 B3 H3A 104.7(16) . . ?
P3 B3 H3B 106.4(17) . . ?
P3 B3 H3C 102.5(15) . . ?
H3A B3 H3B 115(2) . . ?
H3A B3 H3C 122(2) . . ?
H3B B3 H3C 105(2) . . ?
O1 Li1 O3A 110.0(5) . . ?
O1 Li1 O4A 108.2(4) . . ?
O1 Li1 O2B 102.5(9) . . ?
O1 Li1 O3B 106.8(7) . . ?
O1 Li1 O4B 118.7(8) . . ?
O2A Li1 O1 111.5(4) . . ?
O2A Li1 O3A 106.8(7) . . ?
O2A Li1 O4A 117.7(5) . . ?
O3A Li1 O4A 102.1(8) . . ?
O2B Li1 O3B 112.0(11) . . ?
O2B Li1 O4B 111.2(12) . . ?
O3B Li1 O4B 105.6(11) . . ?
C32A O2A Li1 121.4(6) . . ?
C35A O2A Li1 122.6(5) . . ?
C35A O2A C32A 110.1(5) . . ?
C36A O3A Li1 122.3(9) . . ?
C39A O3A Li1 127.4(9) . . ?
C39A O3A C36A 109.8(9) . . ?
C40A O4A Li1 128.9(8) . . ?
C40A O4A C43A 106.9(7) . . ?
C43A O4A Li1 124.2(7) . . ?
O2A C32A H32A 110.4 . . ?
O2A C32A H32B 110.4 . . ?
O2A C32A C33A 106.6(5) . . ?
H32A C32A H32B 108.6 . . ?
C33A C32A H32A 110.4 . . ?
C33A C32A H32B 110.4 . . ?
C32A C33A H33A 111.3 . . ?
C32A C33A H33B 111.3 . . ?
C32A C33A C34A 102.2(6) . . ?
H33A C33A H33B 109.2 . . ?
C34A C33A H33A 111.3 . . ?
C34A C33A H33B 111.3 . . ?
C33A C34A H34A 110.5 . . ?
C33A C34A H34B 110.5 . . ?
C33A C34A C35A 106.1(6) . . ?
H34A C34A H34B 108.7 . . ?
C35A C34A H34A 110.5 . . ?
C35A C34A H34B 110.5 . . ?
O2A C35A C34A 104.8(5) . . ?
O2A C35A H35A 110.8 . . ?
O2A C35A H35B 110.8 . . ?
C34A C35A H35A 110.8 . . ?
C34A C35A H35B 110.8 . . ?
H35A C35A H35B 108.9 . . ?
O3A C36A H36A 111.6 . . ?
O3A C36A H36B 111.6 . . ?
O3A C36A C37A 100.9(12) . . ?
H36A C36A H36B 109.4 . . ?
C37A C36A H36A 111.6 . . ?
C37A C36A H36B 111.6 . . ?
C36A C37A H37A 111.9 . . ?
C36A C37A H37B 111.9 . . ?
H37A C37A H37B 109.6 . . ?
C38A C37A C36A 99.6(11) . . ?
C38A C37A H37A 111.9 . . ?
C38A C37A H37B 111.9 . . ?
C37A C38A H38A 112.3 . . ?
C37A C38A H38B 112.3 . . ?
C37A C38A C39A 97.5(9) . . ?
H38A C38A H38B 109.9 . . ?
C39A C38A H38A 112.3 . . ?
C39A C38A H38B 112.3 . . ?
O3A C39A C38A 104.8(9) . . ?
O3A C39A H39A 110.8 . . ?
O3A C39A H39B 110.8 . . ?
C38A C39A H39A 110.8 . . ?
C38A C39A H39B 110.8 . . ?
H39A C39A H39B 108.9 . . ?
O4A C40A H40A 110.2 . . ?
O4A C40A H40B 110.2 . . ?
O4A C40A C41A 107.3(8) . . ?
H40A C40A H40B 108.5 . . ?
C41A C40A H40A 110.2 . . ?
C41A C40A H40B 110.2 . . ?
C40A C41A H41A 111.2 . . ?
C40A C41A H41B 111.2 . . ?
H41A C41A H41B 109.1 . . ?
C42A C41A C40A 102.7(9) . . ?
C42A C41A H41A 111.2 . . ?
C42A C41A H41B 111.2 . . ?
C41A C42A H42A 111.4 . . ?
C41A C42A H42B 111.4 . . ?
C41A C42A C43A 102.0(7) . . ?
H42A C42A H42B 109.2 . . ?
C43A C42A H42A 111.4 . . ?
C43A C42A H42B 111.4 . . ?
O4A C43A C42A 101.8(7) . . ?
O4A C43A H43A 111.4 . . ?
O4A C43A H43B 111.4 . . ?
C42A C43A H43A 111.4 . . ?
C42A C43A H43B 111.4 . . ?
H43A C43A H43B 109.3 . . ?
C32B O2B Li1 124.9(14) . . ?
C35B O2B Li1 127.6(13) . . ?
C35B O2B C32B 106.1(15) . . ?
C36B O3B Li1 124.8(16) . . ?
C39B O3B Li1 123.6(13) . . ?
C39B O3B C36B 109.7(13) . . ?
C40B O4B Li1 118.5(16) . . ?
C40B O4B C43B 111.7(18) . . ?
C43B O4B Li1 121.8(14) . . ?
O2B C32B H32C 112.5 . . ?
O2B C32B H32D 112.5 . . ?
O2B C32B C33B 96.1(19) . . ?
H32C C32B H32D 110.1 . . ?
C33B C32B H32C 112.5 . . ?
C33B C32B H32D 112.5 . . ?
C32B C33B H33C 110.5 . . ?
C32B C33B H33D 110.5 . . ?
H33C C33B H33D 108.7 . . ?
C34B C33B C32B 106.0(19) . . ?
C34B C33B H33C 110.5 . . ?
C34B C33B H33D 110.5 . . ?
C33B C34B H34C 114.2 . . ?
C33B C34B H34D 114.2 . . ?
C33B C34B C35B 87.0(18) . . ?
H34C C34B H34D 111.3 . . ?
C35B C34B H34C 114.2 . . ?
C35B C34B H34D 114.2 . . ?
O2B C35B C34B 110.1(17) . . ?
O2B C35B H35C 109.6 . . ?
O2B C35B H35D 109.6 . . ?
C34B C35B H35C 109.6 . . ?
C34B C35B H35D 109.6 . . ?
H35C C35B H35D 108.1 . . ?
O3B C36B H36C 110.9 . . ?
O3B C36B H36D 110.9 . . ?
O3B C36B C37B 104.2(16) . . ?
H36C C36B H36D 108.9 . . ?
C37B C36B H36C 110.9 . . ?
C37B C36B H36D 110.9 . . ?
C36B C37B H37C 111.7 . . ?
C36B C37B H37D 111.7 . . ?
H37C C37B H37D 109.5 . . ?
C38B C37B C36B 100.3(16) . . ?
C38B C37B H37C 111.7 . . ?
C38B C37B H37D 111.7 . . ?
C37B C38B H38C 112.3 . . ?
C37B C38B H38D 112.3 . . ?
C37B C38B C39B 97.4(14) . . ?
H38C C38B H38D 109.9 . . ?
C39B C38B H38C 112.3 . . ?
C39B C38B H38D 112.3 . . ?
O3B C39B C38B 103.7(14) . . ?
O3B C39B H39C 111.0 . . ?
O3B C39B H39D 111.0 . . ?
C38B C39B H39C 111.0 . . ?
C38B C39B H39D 111.0 . . ?
H39C C39B H39D 109.0 . . ?
O4B C40B H40C 110.9 . . ?
O4B C40B H40D 110.9 . . ?
O4B C40B C41B 104(2) . . ?
H40C C40B H40D 108.9 . . ?
C41B C40B H40C 110.9 . . ?
C41B C40B H40D 110.9 . . ?
C40B C41B H41C 110.1 . . ?
C40B C41B H41D 110.1 . . ?
H41C C41B H41D 108.4 . . ?
C42B C41B C40B 108(2) . . ?
C42B C41B H41C 110.1 . . ?
C42B C41B H41D 110.1 . . ?
C41B C42B H42C 110.3 . . ?
C41B C42B H42D 110.3 . . ?
C41B C42B C43B 107.2(19) . . ?
H42C C42B H42D 108.5 . . ?
C43B C42B H42C 110.3 . . ?
C43B C42B H42D 110.3 . . ?
O4B C43B C42B 105.1(16) . . ?
O4B C43B H43C 110.7 . . ?
O4B C43B H43D 110.7 . . ?
C42B C43B H43C 110.7 . . ?
C42B C43B H43D 110.7 . . ?
H43C C43B H43D 108.8 . . ?

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 C2 78.8(2) . . . . ?
Sn1 P1 C1 C6 -99.5(2) . . . . ?
Sn1 P1 C7 C8 173.28(19) . . . . ?
Sn1 P1 C7 C9 50.4(2) . . . . ?
Sn1 P2 C10 C11 75.1(2) . . . . ?
Sn1 P2 C10 C15 -105.2(2) . . . . ?
Sn1 P2 C16 C17 -178.35(17) . . . . ?
Sn1 P2 C16 C18 60.2(2) . . . . ?
Sn1 P3 C19 C20 75.9(2) . . . . ?
Sn1 P3 C19 C24 -103.1(2) . . . . ?
Sn1 P3 C25 C26 169.29(18) . . . . ?
Sn1 P3 C25 C27 46.8(2) . . . . ?
P1 C1 C2 C3 -178.6(2) . . . . ?
P1 C1 C6 C5 177.0(3) . . . . ?
P2 C10 C11 C12 179.0(2) . . . . ?
P2 C10 C15 C14 -179.6(2) . . . . ?
P3 C19 C20 C21 -179.8(2) . . . . ?
P3 C19 C24 C23 178.9(2) . . . . ?
O1 C28 C29 C30 17.2(4) . . . . ?
O1 Li1 O2A C32A -68.0(7) . . . . ?
O1 Li1 O2A C35A 82.3(8) . . . . ?
C1 P1 C7 C8 -59.7(2) . . . . ?
C1 P1 C7 C9 177.4(2) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C1 1.8(6) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C7 P1 C1 C2 -41.5(3) . . . . ?
C7 P1 C1 C6 140.2(3) . . . . ?
C10 P2 C16 C17 -52.2(2) . . . . ?
C10 P2 C16 C18 -173.57(19) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C10 C15 C14 0.0(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C13 C14 C15 C10 0.8(4) . . . . ?
C15 C10 C11 C12 -0.6(4) . . . . ?
C16 P2 C10 C11 -44.0(2) . . . . ?
C16 P2 C10 C15 135.6(2) . . . . ?
C19 P3 C25 C26 -60.6(2) . . . . ?
C19 P3 C25 C27 176.9(2) . . . . ?
C19 C20 C21 C22 1.5(5) . . . . ?
C20 C19 C24 C23 -0.2(4) . . . . ?
C20 C21 C22 C23 -1.3(5) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C19 0.4(5) . . . . ?
C24 C19 C20 C21 -0.8(4) . . . . ?
C25 P3 C19 C20 -48.1(3) . . . . ?
C25 P3 C19 C24 132.9(2) . . . . ?
C28 O1 C31 C30 -15.0(4) . . . . ?
C28 C29 C30 C31 -25.8(4) . . . . ?
C29 C30 C31 O1 25.3(4) . . . . ?
C31 O1 C28 C29 -1.2(4) . . . . ?
B1 P1 C1 C2 -160.4(2) . . . . ?
B1 P1 C1 C6 21.4(3) . . . . ?
B1 P1 C7 C8 59.6(3) . . . . ?
B1 P1 C7 C9 -63.2(3) . . . . ?
B2 P2 C10 C11 -160.8(2) . . . . ?
B2 P2 C10 C15 18.9(3) . . . . ?
B2 P2 C16 C17 65.9(2) . . . . ?
B2 P2 C16 C18 -55.5(2) . . . . ?
B3 P3 C19 C20 -166.2(2) . . . . ?
B3 P3 C19 C24 14.7(3) . . . . ?
B3 P3 C25 C26 58.8(2) . . . . ?
B3 P3 C25 C27 -63.7(3) . . . . ?
Li1 O1 C28 C29 171.4(3) . . . . ?
Li1 O1 C31 C30 172.2(3) . . . . ?
Li1 O2A C32A C33A 133.5(6) . . . . ?
Li1 O2A C35A C34A -152.8(8) . . . . ?
Li1 O3A C36A C37A -162.7(14) . . . . ?
Li1 O3A C39A C38A -165.4(15) . . . . ?
Li1 O4A C40A C41A -169.6(9) . . . . ?
Li1 O4A C43A C42A 146.5(8) . . . . ?
Li1 O2B C32B C33B 149(2) . . . . ?
Li1 O2B C35B C34B 176(2) . . . . ?
Li1 O3B C36B C37B -175.2(19) . . . . ?
Li1 O3B C39B C38B 145(2) . . . . ?
Li1 O4B C40B C41B 162.4(18) . . . . ?
Li1 O4B C43B C42B -151.1(19) . . . . ?
O2A C32A C33A C34A 30.7(9) . . . . ?
O3A Li1 O2A C32A 52.2(10) . . . . ?
O3A Li1 O2A C35A -157.6(8) . . . . ?
O3A C36A C37A C38A -47.1(17) . . . . ?
O4A Li1 O2A C32A 166.0(7) . . . . ?
O4A Li1 O2A C35A -43.7(9) . . . . ?
O4A C40A C41A C42A 21.0(12) . . . . ?
C32A O2A C35A C34A 0.4(10) . . . . ?
C32A C33A C34A C35A -30.4(10) . . . . ?
C33A C34A C35A O2A 19.1(10) . . . . ?
C35A O2A C32A C33A -20.1(9) . . . . ?
C36A O3A C39A C38A 7(2) . . . . ?
C36A C37A C38A C39A 49.6(12) . . . . ?
C37A C38A C39A O3A -35.9(13) . . . . ?
C39A O3A C36A C37A 25(2) . . . . ?
C40A O4A C43A C42A -30.5(11) . . . . ?
C40A C41A C42A C43A -38.7(10) . . . . ?
C41A C42A C43A O4A 43.9(10) . . . . ?
C43A O4A C40A C41A 7.3(13) . . . . ?
O2B C32B C33B C34B 51(3) . . . . ?
O3B C36B C37B C38B 38(3) . . . . ?
O4B C40B C41B C42B -19(3) . . . . ?
C32B O2B C35B C34B -17(3) . . . . ?
C32B C33B C34B C35B -57(3) . . . . ?
C33B C34B C35B O2B 44(3) . . . . ?
C35B O2B C32B C33B -18(3) . . . . ?
C36B O3B C39B C38B -20(3) . . . . ?
C36B C37B C38B C39B -47.6(19) . . . . ?
C37B C38B C39B O3B 42.6(19) . . . . ?
C39B O3B C36B C37B -11(3) . . . . ?
C40B O4B C43B C42B -3(3) . . . . ?
C40B C41B C42B C43B 17(3) . . . . ?
C41B C42B C43B O4B -9(3) . . . . ?
C43B O4B C40B C41B 13(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
