#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:57:33 +0300 (Fri, 05 May 2023) $
#$Revision: 283277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/20/7712016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712016
loop_
_publ_author_name
'Izod, Keith'
'Madlool, Atheer M.'
'Craig, Alex'
'Waddell, Paul G.'
_publ_section_title
;
 Phosphido-borane-supported stannates.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              947
_journal_page_last               954
_journal_paper_doi               10.1039/d2dt03587a
_journal_volume                  52
_journal_year                    2023
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2022-11-04 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.9907(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.40488(9)
_cell_length_b                   20.31668(13)
_cell_length_c                   17.70719(13)
_cell_measurement_reflns_used    15356
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.7710
_cell_measurement_theta_min      3.4100
_cell_volume                     4193.79(6)
_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)'
_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_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_source                   'Enhance Ultra (Cu) X-ray Source'
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.164
_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
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.061
_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_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0274
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6441
_reflns_number_total             7442
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03587a2.cif
_cod_data_source_block           kji150020_fa
_cod_depositor_comments
'Adding full bibliography for 7712014--7712020.cif.'
_cod_original_cell_volume        4193.79(5)
_cod_database_code               7712016
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C30 H76 B3 Li1 O3 P3 Sn1'
_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.
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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'
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
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_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_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) . . . . ?
