#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:14:20 +0200 (lun 06 de sep de 2021) $
#$Revision: 268771 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/72/7707232.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_7707232
loop_
_publ_author_name
'Protchenko, Andrey V.'
'Fuentes, M Ángeles'
'Hicks, Jamie'
'McManus, Caitilín'
'Tirfoin, Rémi'
'Aldridge, Simon'
_publ_section_title
;
 Reactions of a diborylstannylene with CO₂ and N₂O:
 diboration of carbon dioxide by a main group bis(boryl) complex.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9059
_journal_page_last               9067
_journal_paper_doi               10.1039/d1dt01216a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C57 H80 B2 Br Li N4 O4 Sn'
_chemical_formula_sum            'C57 H80 B2 Br Li N4 O4 Sn'
_chemical_formula_weight         1112.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-13 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.717(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7798(9)
_cell_length_b                   16.8149(5)
_cell_length_c                   19.3768(9)
_cell_measurement_reflns_used    9581
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.1680
_cell_measurement_theta_min      3.6420
_cell_volume                     5705.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00 -36.00   1.00    4.22    --    0.00 178.00 120.00   42
  2  ω      2.00  49.00   1.00    4.22    --    0.00 -99.00   0.00   47
  3  ω      1.00  26.00   1.00    4.22    --    0.00 -99.00-180.00   25
  4  ω    -97.00 -47.00   1.00    4.22    --    0.00-178.00-150.00   50
  5  ω    -48.00  24.00   1.00   16.90    --  -60.50  30.00  60.00   72
  6  ω    -46.00  28.00   1.00   16.90    --  -60.50  45.00 -30.00   74
  7  ω   -150.00 -79.00   1.00   16.90    --  -60.50-125.00 -60.00   71
  8  ω   -131.00 -91.00   1.00   16.90    --  -60.50 -94.00 -30.00   40
  9  ω    -44.00   4.00   1.00   16.90    --  -60.50  30.00 -60.00   48
 10  ω     94.00 137.00   1.00   16.90    --   60.50 125.00 -90.00   43
 11  ω    112.00 139.00   1.00   16.90    --   60.50 113.00  91.00   27
 12  ω     39.00  75.00   1.00   20.00    --  121.00 -37.00 -90.00   36
 13  ω     31.00 102.00   1.00   20.00    --  121.00 -50.00-120.00   71
 14  ω     52.00  90.00   1.00   20.00    --  121.00 -25.00-150.00   38
 15  ω     30.00  63.00   1.00   20.00    --  121.00 -25.00  90.00   33
 16  ω     41.00  84.00   1.00   20.00    --  121.00 -50.00  90.00   43
 17  ω     90.00 124.00   1.00   20.00    --  121.00  50.00-180.00   34
 18  ω    113.00 171.00   1.00   20.00    --  121.00  63.00  30.00   58
 19  ω     77.00 105.00   1.00   20.00    --  121.00 -50.00 -90.00   28
 20  ω     30.00  84.00   1.00   20.00    --  121.00 -37.00  30.00   54
 21  ω     52.00  83.00   1.00   20.00    --  121.00 -25.00  30.00   31
 22  ω    136.00 164.00   1.00   20.00    --  121.00  50.00-180.00   28
 23  ω     31.00  82.00   1.00   20.00    --  121.00 -25.00 -60.00   51
 24  ω     26.00 177.00   1.00   20.00    --  121.00   0.00-180.00  151
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0602743000
_diffrn_orient_matrix_UB_12      -0.0382378000
_diffrn_orient_matrix_UB_13      -0.0762299000
_diffrn_orient_matrix_UB_21      -0.0623577000
_diffrn_orient_matrix_UB_22      0.0529624000
_diffrn_orient_matrix_UB_23      0.0026387000
_diffrn_orient_matrix_UB_31      0.0154089000
_diffrn_orient_matrix_UB_32      0.0641497000
_diffrn_orient_matrix_UB_33      -0.0475312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25422
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.540
_diffrn_reflns_theta_min         3.644
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         11843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0497
_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)+(0.0815P)²+3.8902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9830
_reflns_number_total             11843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01216a2.cif
_cod_data_source_block           33apcm19
_cod_depositor_comments
'Adding full bibliography for 7707232--7707239.cif.'
_cod_database_code               7707232
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50 H40 N4 B2 O4 Sn1 Li1 Br1'
_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.
;
_shelx_estimated_absorpt_t_max   0.649
_shelx_estimated_absorpt_t_min   0.537
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C50(H50), C12(H12), C24(H24), C9(H9), C35(H35), C47(H47), C38(H38), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C103(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F), C100(H10G,H10H)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C2(H2), C28(H28), C1(H1), C19(H19), C17(H17), C18(H18), C44(H44),
 C7(H7), C43(H43), C45(H45), C33(H33), C31(H31), C32(H32), C5(H5), C6(H6)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C52(H52A,H52B,H52C), C14(H14A,H14B,H14C), C51(H51A,H51B,
 H51C), C36(H36A,H36B,H36C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C23(H23A,
 H23B,H23C), C10(H10I,H10J,H10K), C25(H25A,H25B,H25C), C37(H37A,H37B,H37C),
 C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C22(H22A,H22B,
 H22C), C39(H39A,H39B,H39C)
;
_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 1.999
_oxdiff_exptl_absorpt_empirical_full_min 0.677
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.16194(2) 0.56886(2) 0.28121(2) 0.03628(9) Uani 1 1 d . . . . .
Br1 Br 0.06778(2) 0.53237(3) 0.13473(3) 0.05121(12) Uani 1 1 d . . . . .
O1 O 0.19000(15) 0.44660(13) 0.29336(14) 0.0332(5) Uani 1 1 d . . . . .
O3 O 0.25411(15) 0.59689(15) 0.25817(14) 0.0377(5) Uani 1 1 d . . . . .
O2 O 0.25524(15) 0.50075(14) 0.17880(15) 0.0381(5) Uani 1 1 d . . . . .
N2 N 0.23836(15) 0.32085(16) 0.37080(15) 0.0290(5) Uani 1 1 d . . . . .
O4 O 0.16678(17) 0.34617(18) 0.11742(17) 0.0511(7) Uani 1 1 d . . . . .
N1 N 0.21222(16) 0.42340(16) 0.43142(16) 0.0309(6) Uani 1 1 d . . . . .
N4 N 0.33337(15) 0.61646(16) 0.11387(15) 0.0287(5) Uani 1 1 d . . . . .
N3 N 0.35138(15) 0.70218(16) 0.21160(15) 0.0290(5) Uani 1 1 d . . . . .
C27 C 0.37341(19) 0.6831(2) 0.10946(19) 0.0330(7) Uani 1 1 d . . . . .
H27 H 0.389407 0.691484 0.071868 0.040 Uiso 1 1 calc R U . . .
C53 C 0.27260(19) 0.56906(19) 0.20625(18) 0.0307(6) Uani 1 1 d . . . . .
C3 C 0.2362(2) 0.26258(19) 0.31534(19) 0.0322(6) Uani 1 1 d . . . . .
C2 C 0.2535(2) 0.2978(2) 0.44614(19) 0.0350(7) Uani 1 1 d . . . . .
H2 H 0.271210 0.247940 0.467871 0.042 Uiso 1 1 calc R U . . .
C8 C 0.1689(2) 0.2188(2) 0.27363(19) 0.0352(7) Uani 1 1 d . . . . .
C16 C 0.1040(2) 0.5001(2) 0.42410(19) 0.0343(7) Uani 1 1 d . . . . .
C15 C 0.1828(2) 0.49400(19) 0.44852(19) 0.0323(7) Uani 1 1 d . . . . .
C28 C 0.38516(19) 0.7331(2) 0.16795(19) 0.0330(7) Uani 1 1 d . . . . .
H28 H 0.411669 0.780960 0.177939 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3154(2) 0.5549(2) 0.05575(19) 0.0327(7) Uani 1 1 d . . . . .
C4 C 0.3018(2) 0.2504(2) 0.3063(2) 0.0356(7) Uani 1 1 d . . . . .
C34 C 0.2506(2) 0.5645(2) -0.0164(2) 0.0362(7) Uani 1 1 d . . . . .
C41 C 0.36652(19) 0.74098(19) 0.28359(19) 0.0313(6) Uani 1 1 d . . . . .
C46 C 0.4295(2) 0.7160(2) 0.3520(2) 0.0366(7) Uani 1 1 d . . . . .
C42 C 0.3225(2) 0.8073(2) 0.2816(2) 0.0361(7) Uani 1 1 d . . . . .
C1 C 0.2386(2) 0.3583(2) 0.4823(2) 0.0364(7) Uani 1 1 d . . . . .
H1 H 0.244866 0.357130 0.532904 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2013(2) 0.6279(2) 0.4970(2) 0.0434(8) Uani 1 1 d . . . . .
H19 H 0.233278 0.670692 0.521694 0.052 Uiso 1 1 calc R U . . .
C50 C 0.2540(2) 0.8330(2) 0.2060(2) 0.0409(8) Uani 1 1 d . . . . .
H50 H 0.267158 0.824236 0.163727 0.049 Uiso 1 1 calc R U . . .
C17 C 0.0759(2) 0.5725(2) 0.4358(2) 0.0384(8) Uani 1 1 d . . . . .
H17 H 0.023771 0.578164 0.419051 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3749(2) 0.2969(2) 0.3555(2) 0.0404(8) Uani 1 1 d . . . . .
H12 H 0.378759 0.303052 0.407457 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0506(2) 0.4300(2) 0.3883(2) 0.0401(8) Uani 1 1 d . . . . .
H24 H 0.079433 0.386910 0.380107 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1239(2) 0.6355(2) 0.4717(2) 0.0438(8) Uani 1 1 d . . . . .
H18 H 0.104163 0.683126 0.478949 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2328(2) 0.5574(2) 0.4864(2) 0.0387(8) Uani 1 1 d . . . . .
C30 C 0.3665(2) 0.4916(2) 0.0711(2) 0.0404(8) Uani 1 1 d . . . . .
C9 C 0.0994(2) 0.2311(2) 0.2851(2) 0.0407(8) Uani 1 1 d . . . . .
H9 H 0.116445 0.255293 0.336555 0.049 Uiso 1 1 calc R U . . .
C44 C 0.4065(2) 0.8247(2) 0.4194(2) 0.0448(9) Uani 1 1 d . . . . .
H44 H 0.420522 0.853403 0.465096 0.054 Uiso 1 1 calc R U . . .
C7 C 0.1690(2) 0.1633(2) 0.2198(2) 0.0447(8) Uani 1 1 d . . . . .
H7 H 0.125289 0.133217 0.191046 0.054 Uiso 1 1 calc R U . . .
C43 C 0.3441(2) 0.8483(2) 0.3514(2) 0.0433(8) Uani 1 1 d . . . . .
H43 H 0.315885 0.892225 0.352125 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4478(2) 0.7590(2) 0.4200(2) 0.0427(8) Uani 1 1 d . . . . .
H45 H 0.488763 0.742767 0.466541 0.051 Uiso 1 1 calc R U . . .
C35 C 0.1949(2) 0.6326(2) -0.0322(2) 0.0392(7) Uani 1 1 d . . . . .
H35 H 0.217495 0.669487 0.011950 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2384(2) 0.5088(2) -0.0744(2) 0.0435(8) Uani 1 1 d . . . . .
H33 H 0.195555 0.513525 -0.122819 0.052 Uiso 1 1 calc R U . . .
C47 C 0.4790(2) 0.6460(2) 0.3537(2) 0.0422(8) Uani 1 1 d . . . . .
H47 H 0.451800 0.617263 0.304243 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3522(3) 0.4386(2) 0.0110(3) 0.0472(9) Uani 1 1 d . . . . .
H31 H 0.385759 0.396626 0.019543 0.057 Uiso 1 1 calc R U . . .
C26 C -0.0174(3) 0.4499(3) 0.3103(3) 0.0553(11) Uani 1 1 d . . . . .
H26A H -0.046253 0.492323 0.317155 0.083 Uiso 1 1 calc R U . . .
H26B H -0.049355 0.403793 0.290471 0.083 Uiso 1 1 calc R U . . .
H26C H 0.000336 0.466134 0.274032 0.083 Uiso 1 1 calc R U . . .
C52 C 0.1835(2) 0.7817(3) 0.1885(3) 0.0494(9) Uani 1 1 d . . . . .
H52A H 0.195118 0.726816 0.185372 0.074 Uiso 1 1 calc R U . . .
H52B H 0.141795 0.797966 0.139770 0.074 Uiso 1 1 calc R U . . .
H52C H 0.169436 0.788308 0.229388 0.074 Uiso 1 1 calc R U . . .
B1 B 0.2114(2) 0.4016(2) 0.3589(2) 0.0301(7) Uani 1 1 d . . . . .
C32 C 0.2887(3) 0.4468(2) -0.0617(2) 0.0473(9) Uani 1 1 d . . . . .
H32 H 0.280130 0.410759 -0.101347 0.057 Uiso 1 1 calc R U . . .
C38 C 0.4366(3) 0.4821(3) 0.1504(3) 0.0548(11) Uani 1 1 d . . . . .
H38 H 0.426117 0.509188 0.189213 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2977(2) 0.1946(2) 0.2514(2) 0.0463(9) Uani 1 1 d . . . . .
H5 H 0.340100 0.186036 0.243564 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3183(2) 0.5499(3) 0.5177(3) 0.0504(10) Uani 1 1 d . . . . .
H21 H 0.328394 0.500759 0.496893 0.061 Uiso 1 1 calc R U . . .
C103 C 0.0910(3) 0.3184(3) 0.0645(3) 0.0545(10) Uani 1 1 d . . . . .
H10A H 0.052997 0.356357 0.061906 0.065 Uiso 1 1 calc R U . . .
H10B H 0.081121 0.267734 0.082037 0.065 Uiso 1 1 calc R U . . .
B2 B 0.3181(2) 0.6267(2) 0.1785(2) 0.0288(7) Uani 1 1 d . . . . .
C6 C 0.2316(3) 0.1519(2) 0.2083(2) 0.0506(10) Uani 1 1 d . . . . .
H6 H 0.229526 0.115394 0.171350 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4469(2) 0.2537(3) 0.3658(3) 0.0544(11) Uani 1 1 d . . . . .
H14A H 0.448065 0.201331 0.386117 0.082 Uiso 1 1 calc R U . . .
H14B H 0.491143 0.282854 0.401533 0.082 Uiso 1 1 calc R U . . .
H14C H 0.446813 0.249684 0.316359 0.082 Uiso 1 1 calc R U . . .
C51 C 0.2341(3) 0.9216(2) 0.2048(3) 0.0593(12) Uani 1 1 d . . . . .
H51A H 0.213617 0.930739 0.240262 0.089 Uiso 1 1 calc R U . . .
H51B H 0.196970 0.936366 0.153014 0.089 Uiso 1 1 calc R U . . .
H51C H 0.279430 0.953000 0.220173 0.089 Uiso 1 1 calc R U . . .
C36 C 0.1804(3) 0.6788(3) -0.1060(2) 0.0511(10) Uani 1 1 d . . . . .
H36A H 0.227572 0.700830 -0.099976 0.077 Uiso 1 1 calc R U . . .
H36B H 0.144673 0.720920 -0.114243 0.077 Uiso 1 1 calc R U . . .
H36C H 0.159806 0.643463 -0.149958 0.077 Uiso 1 1 calc R U . . .
C11 C 0.0430(2) 0.2887(3) 0.2245(3) 0.0538(10) Uani 1 1 d . . . . .
H11A H 0.068103 0.338334 0.227317 0.081 Uiso 1 1 calc R U . . .
H11B H 0.000567 0.297462 0.234787 0.081 Uiso 1 1 calc R U . . .
H11C H 0.024931 0.266348 0.173336 0.081 Uiso 1 1 calc R U . . .
C13 C 0.3725(3) 0.3802(3) 0.3235(3) 0.0547(10) Uani 1 1 d . . . . .
H13A H 0.367835 0.376524 0.272063 0.082 Uiso 1 1 calc R U . . .
H13B H 0.418621 0.407968 0.356959 0.082 Uiso 1 1 calc R U . . .
H13C H 0.329412 0.408481 0.321429 0.082 Uiso 1 1 calc R U . . .
C23 C 0.3575(3) 0.5435(3) 0.6062(3) 0.0594(12) Uani 1 1 d . . . . .
H23A H 0.345421 0.589418 0.627727 0.089 Uiso 1 1 calc R U . . .
H23B H 0.411790 0.540465 0.625416 0.089 Uiso 1 1 calc R U . . .
H23C H 0.340079 0.496468 0.621174 0.089 Uiso 1 1 calc R U . . .
C101 C 0.1520(3) 0.3613(3) -0.0084(3) 0.0678(14) Uani 1 1 d . . . . .
H10C H 0.171213 0.344257 -0.043816 0.081 Uiso 1 1 calc R U . . .
H10D H 0.136418 0.416575 -0.018669 0.081 Uiso 1 1 calc R U . . .
C102 C 0.0877(3) 0.3093(3) -0.0148(3) 0.0621(12) Uani 1 1 d . . . . .
H10E H 0.095595 0.254454 -0.024763 0.075 Uiso 1 1 calc R U . . .
H10F H 0.039087 0.327584 -0.056015 0.075 Uiso 1 1 calc R U . . .
C100 C 0.2097(3) 0.3493(3) 0.0741(3) 0.0655(14) Uani 1 1 d . . . . .
H10G H 0.237432 0.300060 0.079981 0.079 Uiso 1 1 calc R U . . .
H10H H 0.245872 0.392982 0.092061 0.079 Uiso 1 1 calc R U . . .
C10 C 0.0584(3) 0.1533(3) 0.2837(3) 0.0598(12) Uani 1 1 d . . . . .
H10I H 0.034276 0.132308 0.231667 0.090 Uiso 1 1 calc R U . . .
H10J H 0.020414 0.163431 0.300313 0.090 Uiso 1 1 calc R U . . .
H10K H 0.094783 0.115550 0.318225 0.090 Uiso 1 1 calc R U . . .
C25 C 0.0222(3) 0.4008(3) 0.4452(3) 0.0603(12) Uani 1 1 d . . . . .
H25A H 0.065153 0.391304 0.495282 0.091 Uiso 1 1 calc R U . . .
H25B H -0.006030 0.352378 0.425894 0.091 Uiso 1 1 calc R U . . .
H25C H -0.010187 0.440489 0.450095 0.091 Uiso 1 1 calc R U . . .
C37 C 0.1191(3) 0.6025(3) -0.0380(4) 0.0686(14) Uani 1 1 d . . . . .
H37A H 0.096415 0.565050 -0.080054 0.103 Uiso 1 1 calc R U . . .
H37B H 0.085025 0.646519 -0.047495 0.103 Uiso 1 1 calc R U . . .
H37C H 0.128559 0.576981 0.010004 0.103 Uiso 1 1 calc R U . . .
C40 C 0.4556(3) 0.3957(3) 0.1756(3) 0.0613(12) Uani 1 1 d . . . . .
H40A H 0.410436 0.368706 0.169587 0.092 Uiso 1 1 calc R U . . .
H40B H 0.493767 0.393672 0.229289 0.092 Uiso 1 1 calc R U . . .
H40C H 0.474774 0.370157 0.143887 0.092 Uiso 1 1 calc R U . . .
C48 C 0.5546(3) 0.6746(3) 0.3599(4) 0.0700(14) Uani 1 1 d . . . . .
H48A H 0.545046 0.710863 0.318095 0.105 Uiso 1 1 calc R U . . .
H48B H 0.583122 0.629823 0.356568 0.105 Uiso 1 1 calc R U . . .
H48C H 0.583395 0.701040 0.408910 0.105 Uiso 1 1 calc R U . . .
C49 C 0.4937(4) 0.5875(3) 0.4196(3) 0.0695(14) Uani 1 1 d . . . . .
H49A H 0.520738 0.614044 0.468851 0.104 Uiso 1 1 calc R U . . .
H49B H 0.523824 0.543809 0.417185 0.104 Uiso 1 1 calc R U . . .
H49C H 0.445909 0.567885 0.414127 0.104 Uiso 1 1 calc R U . . .
C22 C 0.3517(3) 0.6195(4) 0.4919(3) 0.0713(15) Uani 1 1 d . . . . .
H22A H 0.325770 0.623380 0.436099 0.107 Uiso 1 1 calc R U . . .
H22B H 0.405120 0.610529 0.509543 0.107 Uiso 1 1 calc R U . . .
H22C H 0.344943 0.668075 0.514057 0.107 Uiso 1 1 calc R U . . .
C39 C 0.5058(3) 0.5218(3) 0.1504(5) 0.092(2) Uani 1 1 d . . . . .
H39A H 0.513025 0.501164 0.108057 0.139 Uiso 1 1 calc R U . . .
H39B H 0.550342 0.511026 0.198817 0.139 Uiso 1 1 calc R U . . .
H39C H 0.497580 0.578168 0.144146 0.139 Uiso 1 1 calc R U . . .
Li1 Li 0.1885(4) 0.4279(3) 0.1934(4) 0.0403(14) Uani 1 1 d . . . . .
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'
Br Br -0.6763 1.2805 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Br1 Sn1 Li1 56.49(13) . . ?
O1 Sn1 Br1 84.90(7) . . ?
O1 Sn1 O3 91.87(10) . . ?
O1 Sn1 Li1 38.30(14) . . ?
O3 Sn1 Br1 94.06(7) . . ?
O3 Sn1 Li1 70.92(14) . . ?
Sn1 Br1 Li1 70.20(13) . . ?
B1 O1 Sn1 126.5(2) . . ?
B1 O1 Li1 133.6(3) . . ?
Li1 O1 Sn1 99.5(2) . . ?
C53 O3 Sn1 131.2(2) . . ?
C53 O2 Li1 126.8(3) . . ?
C2 N2 C3 120.4(3) . . ?
C2 N2 B1 108.2(3) . . ?
B1 N2 C3 130.0(3) . . ?
C103 O4 C100 107.1(3) . . ?
C103 O4 Li1 124.5(3) . . ?
C100 O4 Li1 116.0(3) . . ?
C15 N1 B1 128.0(3) . . ?
C1 N1 C15 123.1(3) . . ?
C1 N1 B1 108.5(3) . . ?
C27 N4 C29 117.8(3) . . ?
C27 N4 B2 108.3(3) . . ?
B2 N4 C29 133.8(3) . . ?
C28 N3 C41 118.3(3) . . ?
C28 N3 B2 107.9(3) . . ?
B2 N3 C41 132.7(3) . . ?
N4 C27 H27 125.3 . . ?
C28 C27 N4 109.4(3) . . ?
C28 C27 H27 125.3 . . ?
O3 C53 B2 116.8(3) . . ?
O2 C53 O3 122.6(3) . . ?
O2 C53 B2 120.6(3) . . ?
C8 C3 N2 118.6(3) . . ?
C8 C3 C4 122.5(3) . . ?
C4 C3 N2 118.9(3) . . ?
N2 C2 H2 125.0 . . ?
C1 C2 N2 109.9(3) . . ?
C1 C2 H2 125.0 . . ?
C3 C8 C9 122.0(3) . . ?
C7 C8 C3 116.8(3) . . ?
C7 C8 C9 121.3(3) . . ?
C15 C16 C24 121.6(3) . . ?
C17 C16 C15 118.1(3) . . ?
C17 C16 C24 120.3(3) . . ?
C16 C15 N1 119.4(3) . . ?
C16 C15 C20 121.4(3) . . ?
C20 C15 N1 119.2(3) . . ?
N3 C28 H28 125.3 . . ?
C27 C28 N3 109.5(3) . . ?
C27 C28 H28 125.3 . . ?
C34 C29 N4 118.3(3) . . ?
C34 C29 C30 122.4(3) . . ?
C30 C29 N4 119.1(3) . . ?
C3 C4 C12 120.8(3) . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C12 121.5(3) . . ?
C29 C34 C35 122.1(3) . . ?
C33 C34 C29 117.5(3) . . ?
C33 C34 C35 120.4(3) . . ?
C46 C41 N3 118.4(3) . . ?
C46 C41 C42 122.2(3) . . ?
C42 C41 N3 119.1(3) . . ?
C41 C46 C47 122.3(3) . . ?
C45 C46 C41 117.7(3) . . ?
C45 C46 C47 119.9(3) . . ?
C41 C42 C50 121.0(3) . . ?
C43 C42 C41 117.3(3) . . ?
C43 C42 C50 121.7(3) . . ?
N1 C1 H1 125.5 . . ?
C2 C1 N1 109.0(3) . . ?
C2 C1 H1 125.5 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(4) . . ?
C20 C19 H19 119.2 . . ?
C42 C50 H50 107.3 . . ?
C42 C50 C52 111.4(3) . . ?
C42 C50 C51 113.4(4) . . ?
C52 C50 H50 107.3 . . ?
C52 C50 C51 109.9(3) . . ?
C51 C50 H50 107.3 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C4 C12 H12 107.1 . . ?
C4 C12 C14 113.2(3) . . ?
C14 C12 H12 107.1 . . ?
C13 C12 C4 112.1(3) . . ?
C13 C12 H12 107.1 . . ?
C13 C12 C14 110.0(4) . . ?
C16 C24 H24 108.3 . . ?
C16 C24 C26 113.0(3) . . ?
C16 C24 C25 109.3(3) . . ?
C26 C24 H24 108.3 . . ?
C26 C24 C25 109.5(4) . . ?
C25 C24 H24 108.3 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C15 C20 C21 122.0(3) . . ?
C19 C20 C15 117.7(3) . . ?
C19 C20 C21 120.2(3) . . ?
C29 C30 C38 121.5(3) . . ?
C31 C30 C29 117.7(4) . . ?
C31 C30 C38 120.9(4) . . ?
C8 C9 H9 107.5 . . ?
C8 C9 C11 111.3(3) . . ?
C8 C9 C10 113.1(4) . . ?
C11 C9 H9 107.5 . . ?
C11 C9 C10 109.6(4) . . ?
C10 C9 H9 107.5 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C45 C44 C43 120.3(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.9(4) . . ?
C6 C7 H7 119.1 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(4) . . ?
C44 C43 H43 119.4 . . ?
C46 C45 H45 119.4 . . ?
C44 C45 C46 121.2(4) . . ?
C44 C45 H45 119.4 . . ?
C34 C35 H35 107.8 . . ?
C34 C35 C36 112.0(3) . . ?
C34 C35 C37 110.9(3) . . ?
C36 C35 H35 107.8 . . ?
C36 C35 C37 110.3(4) . . ?
C37 C35 H35 107.8 . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.5(4) . . ?
C32 C33 H33 119.2 . . ?
C46 C47 H47 107.8 . . ?
C46 C47 C48 110.8(4) . . ?
C46 C47 C49 112.8(3) . . ?
C48 C47 H47 107.8 . . ?
C48 C47 C49 109.8(4) . . ?
C49 C47 H47 107.8 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(4) . . ?
C32 C31 H31 119.3 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1 B1 N2 127.1(3) . . ?
O1 B1 N1 128.5(3) . . ?
N2 B1 N1 104.4(3) . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C30 C38 H38 107.9 . . ?
C40 C38 C30 113.4(4) . . ?
C40 C38 H38 107.9 . . ?
C40 C38 C39 109.2(4) . . ?
C39 C38 C30 110.4(4) . . ?
C39 C38 H38 107.9 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C20 C21 H21 108.0 . . ?
C20 C21 C23 110.2(4) . . ?
C20 C21 C22 112.1(4) . . ?
C23 C21 H21 108.0 . . ?
C23 C21 C22 110.5(4) . . ?
C22 C21 H21 108.0 . . ?
O4 C103 H10A 110.3 . . ?
O4 C103 H10B 110.3 . . ?
O4 C103 C102 107.1(4) . . ?
H10A C103 H10B 108.5 . . ?
C102 C103 H10A 110.3 . . ?
C102 C103 H10B 110.3 . . ?
N4 B2 N3 104.9(3) . . ?
N4 B2 C53 127.7(3) . . ?
N3 B2 C53 127.4(3) . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H10C C101 H10D 109.2 . . ?
C102 C101 H10C 111.4 . . ?
C102 C101 H10D 111.4 . . ?
C100 C101 H10C 111.4 . . ?
C100 C101 H10D 111.4 . . ?
C100 C101 C102 102.0(4) . . ?
C103 C102 H10E 111.2 . . ?
C103 C102 H10F 111.2 . . ?
C101 C102 C103 102.8(4) . . ?
C101 C102 H10E 111.2 . . ?
C101 C102 H10F 111.2 . . ?
H10E C102 H10F 109.1 . . ?
O4 C100 C101 105.4(4) . . ?
O4 C100 H10G 110.7 . . ?
O4 C100 H10H 110.7 . . ?
C101 C100 H10G 110.7 . . ?
C101 C100 H10H 110.7 . . ?
H10G C100 H10H 108.8 . . ?
C9 C10 H10I 109.5 . . ?
C9 C10 H10J 109.5 . . ?
C9 C10 H10K 109.5 . . ?
H10I C10 H10J 109.5 . . ?
H10I C10 H10K 109.5 . . ?
H10J C10 H10K 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
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 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Br1 Li1 Sn1 53.31(11) . . ?
O1 Li1 Sn1 42.25(14) . . ?
O1 Li1 Br1 85.2(2) . . ?
O2 Li1 Sn1 84.1(2) . . ?
O2 Li1 Br1 93.2(3) . . ?
O2 Li1 O1 110.5(3) . . ?
O4 Li1 Sn1 159.6(4) . . ?
O4 Li1 Br1 107.5(3) . . ?
O4 Li1 O1 140.9(4) . . ?
O4 Li1 O2 105.6(3) . . ?
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 Br1 2.6428(5) . ?
Sn1 O1 2.114(2) . ?
Sn1 O3 2.122(2) . ?
Sn1 Li1 3.101(6) . ?
Br1 Li1 2.748(7) . ?
O1 B1 1.366(4) . ?
O1 Li1 1.948(7) . ?
O3 C53 1.307(4) . ?
O2 C53 1.245(4) . ?
O2 Li1 1.916(7) . ?
N2 C3 1.440(4) . ?
N2 C2 1.402(4) . ?
N2 B1 1.437(4) . ?
O4 C103 1.445(5) . ?
O4 C100 1.446(5) . ?
O4 Li1 1.912(6) . ?
N1 C15 1.427(4) . ?
N1 C1 1.402(4) . ?
N1 B1 1.445(4) . ?
N4 C27 1.398(4) . ?
N4 C29 1.447(4) . ?
N4 B2 1.429(4) . ?
N3 C28 1.399(4) . ?
N3 C41 1.440(4) . ?
N3 B2 1.437(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.342(5) . ?
C53 B2 1.577(5) . ?
C3 C8 1.402(5) . ?
C3 C4 1.402(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.343(5) . ?
C8 C9 1.506(5) . ?
C8 C7 1.400(5) . ?
C16 C15 1.405(5) . ?
C16 C17 1.401(5) . ?
C16 C24 1.518(5) . ?
C15 C20 1.407(5) . ?
C28 H28 0.9300 . ?
C29 C34 1.399(5) . ?
C29 C30 1.401(5) . ?
C4 C12 1.526(5) . ?
C4 C5 1.393(5) . ?
C34 C35 1.518(5) . ?
C34 C33 1.397(5) . ?
C41 C46 1.396(5) . ?
C41 C42 1.404(5) . ?
C46 C45 1.395(5) . ?
C46 C47 1.522(5) . ?
C42 C50 1.523(5) . ?
C42 C43 1.397(5) . ?
C1 H1 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.380(6) . ?
C19 C20 1.399(5) . ?
C50 H50 0.9800 . ?
C50 C52 1.538(6) . ?
C50 C51 1.538(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(5) . ?
C12 H12 0.9800 . ?
C12 C14 1.527(5) . ?
C12 C13 1.522(6) . ?
C24 H24 0.9800 . ?
C24 C26 1.521(6) . ?
C24 C25 1.532(6) . ?
C18 H18 0.9300 . ?
C20 C21 1.513(5) . ?
C30 C31 1.388(5) . ?
C30 C38 1.525(6) . ?
C9 H9 0.9800 . ?
C9 C11 1.530(6) . ?
C9 C10 1.532(5) . ?
C44 H44 0.9300 . ?
C44 C43 1.380(6) . ?
C44 C45 1.371(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.369(6) . ?
C43 H43 0.9300 . ?
C45 H45 0.9300 . ?
C35 H35 0.9800 . ?
C35 C36 1.531(5) . ?
C35 C37 1.536(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.381(6) . ?
C47 H47 0.9800 . ?
C47 C48 1.522(6) . ?
C47 C49 1.528(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C32 H32 0.9300 . ?
C38 H38 0.9800 . ?
C38 C40 1.524(6) . ?
C38 C39 1.524(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(6) . ?
C21 H21 0.9800 . ?
C21 C23 1.522(7) . ?
C21 C22 1.536(7) . ?
C103 H10A 0.9700 . ?
C103 H10B 0.9700 . ?
C103 C102 1.515(6) . ?
C6 H6 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C101 C102 1.501(7) . ?
C101 C100 1.483(8) . ?
C102 H10E 0.9700 . ?
C102 H10F 0.9700 . ?
C100 H10G 0.9700 . ?
C100 H10H 0.9700 . ?
C10 H10I 0.9600 . ?
C10 H10J 0.9600 . ?
C10 H10K 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 O1 B1 N2 -172.9(2) . . . . ?
Sn1 O1 B1 N1 7.2(5) . . . . ?
Sn1 O3 C53 O2 -27.4(5) . . . . ?
Sn1 O3 C53 B2 152.0(2) . . . . ?
O3 C53 B2 N4 -168.3(3) . . . . ?
O3 C53 B2 N3 9.8(5) . . . . ?
O2 C53 B2 N4 11.2(5) . . . . ?
O2 C53 B2 N3 -170.7(3) . . . . ?
N2 C3 C8 C9 0.2(5) . . . . ?
N2 C3 C8 C7 179.4(3) . . . . ?
N2 C3 C4 C12 1.2(5) . . . . ?
N2 C3 C4 C5 -179.0(3) . . . . ?
N2 C2 C1 N1 0.7(4) . . . . ?
O4 C103 C102 C101 -20.6(5) . . . . ?
N1 C15 C20 C19 175.2(3) . . . . ?
N1 C15 C20 C21 -6.9(5) . . . . ?
N4 C27 C28 N3 -1.7(4) . . . . ?
N4 C29 C34 C35 -6.3(5) . . . . ?
N4 C29 C34 C33 173.6(3) . . . . ?
N4 C29 C30 C31 -172.7(3) . . . . ?
N4 C29 C30 C38 5.9(5) . . . . ?
N3 C41 C46 C45 174.0(3) . . . . ?
N3 C41 C46 C47 -4.3(5) . . . . ?
N3 C41 C42 C50 6.8(5) . . . . ?
N3 C41 C42 C43 -173.5(3) . . . . ?
C27 N4 C29 C34 -83.1(4) . . . . ?
C27 N4 C29 C30 91.6(4) . . . . ?
C27 N4 B2 N3 -0.2(3) . . . . ?
C27 N4 B2 C53 178.2(3) . . . . ?
C3 N2 C2 C1 -168.4(3) . . . . ?
C3 N2 B1 O1 -13.4(6) . . . . ?
C3 N2 B1 N1 166.6(3) . . . . ?
C3 C8 C9 C11 95.4(4) . . . . ?
C3 C8 C9 C10 -140.7(4) . . . . ?
C3 C8 C7 C6 0.1(6) . . . . ?
C3 C4 C12 C14 154.3(4) . . . . ?
C3 C4 C12 C13 -80.5(4) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C2 N2 C3 C8 82.3(4) . . . . ?
C2 N2 C3 C4 -96.3(4) . . . . ?
C2 N2 B1 O1 -179.7(3) . . . . ?
C2 N2 B1 N1 0.2(3) . . . . ?
C8 C3 C4 C12 -177.3(3) . . . . ?
C8 C3 C4 C5 2.5(5) . . . . ?
C8 C7 C6 C5 1.3(6) . . . . ?
C16 C15 C20 C19 -1.9(5) . . . . ?
C16 C15 C20 C21 176.0(4) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C15 N1 C1 C2 172.3(3) . . . . ?
C15 N1 B1 O1 7.7(6) . . . . ?
C15 N1 B1 N2 -172.2(3) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
C15 C16 C24 C26 -127.4(4) . . . . ?
C15 C16 C24 C25 110.4(4) . . . . ?
C15 C20 C21 C23 -105.8(4) . . . . ?
C15 C20 C21 C22 130.7(4) . . . . ?
C28 N3 C41 C46 -89.5(4) . . . . ?
C28 N3 C41 C42 84.1(4) . . . . ?
C28 N3 B2 N4 -0.7(3) . . . . ?
C28 N3 B2 C53 -179.2(3) . . . . ?
C29 N4 C27 C28 -179.7(3) . . . . ?
C29 N4 B2 N3 -179.2(3) . . . . ?
C29 N4 B2 C53 -0.8(6) . . . . ?
C29 C34 C35 C36 127.5(4) . . . . ?
C29 C34 C35 C37 -108.8(4) . . . . ?
C29 C34 C33 C32 -0.5(6) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C29 C30 C38 C40 143.8(4) . . . . ?
C29 C30 C38 C39 -93.2(5) . . . . ?
C4 C3 C8 C9 178.6(3) . . . . ?
C4 C3 C8 C7 -2.1(5) . . . . ?
C4 C5 C6 C7 -0.8(7) . . . . ?
C34 C29 C30 C31 1.8(6) . . . . ?
C34 C29 C30 C38 -179.6(4) . . . . ?
C34 C33 C32 C31 1.1(6) . . . . ?
C41 N3 C28 C27 171.3(3) . . . . ?
C41 N3 B2 N4 -168.5(3) . . . . ?
C41 N3 B2 C53 13.1(6) . . . . ?
C41 C46 C45 C44 -1.5(5) . . . . ?
C41 C46 C47 C48 104.7(4) . . . . ?
C41 C46 C47 C49 -131.7(4) . . . . ?
C41 C42 C50 C52 79.9(4) . . . . ?
C41 C42 C50 C51 -155.5(4) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C46 C41 C42 C50 -179.9(3) . . . . ?
C46 C41 C42 C43 -0.1(5) . . . . ?
C42 C41 C46 C45 0.7(5) . . . . ?
C42 C41 C46 C47 -177.7(3) . . . . ?
C1 N1 C15 C16 -91.5(4) . . . . ?
C1 N1 C15 C20 91.3(4) . . . . ?
C1 N1 B1 O1 -179.9(3) . . . . ?
C1 N1 B1 N2 0.2(4) . . . . ?
C19 C20 C21 C23 72.0(5) . . . . ?
C19 C20 C21 C22 -51.5(5) . . . . ?
C50 C42 C43 C44 -179.8(4) . . . . ?
C17 C16 C15 N1 -174.7(3) . . . . ?
C17 C16 C15 C20 2.4(5) . . . . ?
C17 C16 C24 C26 54.6(5) . . . . ?
C17 C16 C24 C25 -67.6(5) . . . . ?
C12 C4 C5 C6 178.8(4) . . . . ?
C24 C16 C15 N1 7.2(5) . . . . ?
C24 C16 C15 C20 -175.7(3) . . . . ?
C24 C16 C17 C18 176.7(3) . . . . ?
C18 C19 C20 C15 0.3(6) . . . . ?
C18 C19 C20 C21 -177.6(4) . . . . ?
C20 C19 C18 C17 0.6(6) . . . . ?
C30 C29 C34 C35 179.1(3) . . . . ?
C30 C29 C34 C33 -1.0(5) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C9 C8 C7 C6 179.4(4) . . . . ?
C7 C8 C9 C11 -83.8(4) . . . . ?
C7 C8 C9 C10 40.1(5) . . . . ?
C43 C42 C50 C52 -99.9(4) . . . . ?
C43 C42 C50 C51 24.7(5) . . . . ?
C43 C44 C45 C46 1.9(6) . . . . ?
C45 C46 C47 C48 -73.6(5) . . . . ?
C45 C46 C47 C49 49.9(5) . . . . ?
C45 C44 C43 C42 -1.4(6) . . . . ?
C35 C34 C33 C32 179.4(4) . . . . ?
C33 C34 C35 C36 -52.3(5) . . . . ?
C33 C34 C35 C37 71.4(5) . . . . ?
C47 C46 C45 C44 176.9(4) . . . . ?
C31 C30 C38 C40 -37.6(6) . . . . ?
C31 C30 C38 C39 85.4(5) . . . . ?
B1 N2 C3 C8 -82.7(4) . . . . ?
B1 N2 C3 C4 98.8(4) . . . . ?
B1 N2 C2 C1 -0.5(4) . . . . ?
B1 N1 C15 C16 79.9(4) . . . . ?
B1 N1 C15 C20 -97.3(4) . . . . ?
B1 N1 C1 C2 -0.5(4) . . . . ?
C38 C30 C31 C32 -179.7(4) . . . . ?
C5 C4 C12 C14 -25.5(5) . . . . ?
C5 C4 C12 C13 99.7(4) . . . . ?
C103 O4 C100 C101 26.7(5) . . . . ?
B2 N4 C27 C28 1.2(4) . . . . ?
B2 N4 C29 C34 95.8(4) . . . . ?
B2 N4 C29 C30 -89.5(5) . . . . ?
B2 N3 C28 C27 1.5(4) . . . . ?
B2 N3 C41 C46 77.2(5) . . . . ?
B2 N3 C41 C42 -109.1(4) . . . . ?
C102 C101 C100 O4 -39.1(5) . . . . ?
C100 O4 C103 C102 -3.4(5) . . . . ?
C100 C101 C102 C103 35.8(5) . . . . ?
Li1 O1 B1 N2 -2.3(6) . . . . ?
Li1 O1 B1 N1 177.7(4) . . . . ?
Li1 O2 C53 O3 9.0(6) . . . . ?
Li1 O2 C53 B2 -170.5(3) . . . . ?
Li1 O4 C103 C102 136.9(4) . . . . ?
Li1 O4 C100 C101 -117.5(4) . . . . ?
