#------------------------------------------------------------------------------
#$Date: 2016-05-04 18:50:38 +0300 (Wed, 04 May 2016) $
#$Revision: 182495 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/50/4125003.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_4125003
loop_
_publ_author_name
'Protchenko, Andrey V.'
'Bates, Joshua I.'
'Saleh, Liban M. A.'
'Blake, Matthew P.'
'Schwarz, Andrew D.'
'Kolychev, Eugene L.'
'Thompson, Amber L.'
'Jones, Cameron'
'Mountford, Philip'
'Aldridge, Simon'
_publ_section_title
;
 Enabling and Probing Oxidative Addition and Reductive Elimination at a
 Group 14 Metal Center: Cleavage and Functionalization of E-H Bonds by a
 Bis(boryl)stannylene.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4555
_journal_page_last               4564
_journal_paper_doi               10.1021/jacs.6b00710
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C56 H83 B2 N5 Sn1, 0.25(C6H14)'
_chemical_formula_sum            'C57.5 H86.5 B2 N5 Sn'
_chemical_formula_weight         988.16
_chemical_melting_point          ?
_chemical_name_systematic
;
Sn{B(NArCH)2}2NtBu
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.8998(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3402(2)
_cell_length_b                   12.8395(1)
_cell_length_c                   22.8290(3)
_cell_measurement_reflns_used    17222
_cell_measurement_temperature    150
_cell_measurement_theta_max      77
_cell_measurement_theta_min      3
_cell_volume                     5811.51(11)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34404
_diffrn_reflns_theta_full        73.030
_diffrn_reflns_theta_max         76.073
_diffrn_reflns_theta_min         3.975
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.770
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2106
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.31
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10355
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0012059
_refine_ls_shift/su_mean         0.0000500
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.849E-01 -13.4 -9.18 -2.93 -7.08 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0292
_refine_ls_wR_factor_gt          0.0274
_refine_ls_wR_factor_ref         0.0269
_reflns_limit_h_max              24
_reflns_limit_h_min              -25
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                10758
_reflns_number_total             11964
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.86
_oxford_diffrn_Wilson_scale      0.28
_oxford_refine_ls_r_factor_ref   0.0353
_oxford_refine_ls_scale          2.2852(14)
_oxford_reflns_number_all        11964
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title MPB183
_cod_data_source_file            ja6b00710_si_002.cif
_cod_data_source_block           1a-NH2tBu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125002--4125015.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C57.50 H86.50 B2 N5 Sn1'
_cod_database_code               4125003
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sn1 Sn 0.728930(6) 0.418167(9) 0.726268(5) 0.0221 1.0000 Uani . .
B1 B 0.84603(11) 0.42460(16) 0.75049(9) 0.0233 1.0000 Uani . .
B2 B 0.66957(11) 0.54809(16) 0.76436(9) 0.0229 1.0000 Uani . .
N1 N 0.88263(8) 0.33823(13) 0.78352(7) 0.0265 1.0000 Uani . .
N2 N 0.89919(8) 0.48113(12) 0.72968(7) 0.0259 1.0000 Uani . .
N3 N 0.61248(8) 0.60310(13) 0.72795(7) 0.0267 1.0000 Uani . .
N4 N 0.65812(8) 0.55941(13) 0.82471(7) 0.0265 1.0000 Uani . .
N5 N 0.72725(8) 0.50311(13) 0.63478(7) 0.0255 1.0000 Uani . .
C1 C 0.95117(10) 0.34502(17) 0.78262(10) 0.0344 1.0000 Uani . .
C2 C 0.96099(10) 0.42936(17) 0.75105(10) 0.0325 1.0000 Uani . .
C3 C 0.85980(9) 0.25661(16) 0.81722(9) 0.0280 1.0000 Uani . .
C4 C 0.87344(12) 0.26548(18) 0.87994(10) 0.0375 1.0000 Uani . .
C5 C 0.85020(13) 0.1859(2) 0.91215(11) 0.0446 1.0000 Uani . .
C6 C 0.81699(12) 0.0999(2) 0.88315(12) 0.0445 1.0000 Uani . .
C7 C 0.80632(11) 0.09130(17) 0.82143(11) 0.0375 1.0000 Uani . .
C8 C 0.82764(10) 0.16917(15) 0.78707(9) 0.0285 1.0000 Uani . .
C9 C 0.91359(14) 0.3579(2) 0.91175(11) 0.0500 1.0000 Uani . .
C10 C 0.87209(17) 0.4518(3) 0.91119(15) 0.0679 1.0000 Uani . .
C11 C 0.95859(19) 0.3306(3) 0.97038(16) 0.0835 1.0000 Uani . .
C12 C 0.81875(11) 0.15638(16) 0.71971(9) 0.0320 1.0000 Uani . .
C13 C 0.75231(14) 0.1059(2) 0.68944(13) 0.0545 1.0000 Uani . .
C14 C 0.87814(15) 0.0962(2) 0.70587(13) 0.0550 1.0000 Uani . .
C15 C 0.89665(9) 0.57331(15) 0.69412(9) 0.0261 1.0000 Uani . .
C16 C 0.91588(10) 0.56935(17) 0.63817(9) 0.0301 1.0000 Uani . .
C17 C 0.91026(11) 0.6608(2) 0.60405(9) 0.0378 1.0000 Uani . .
C18 C 0.88723(11) 0.75225(19) 0.62351(10) 0.0396 1.0000 Uani . .
C19 C 0.87198(11) 0.75627(17) 0.67952(10) 0.0348 1.0000 Uani . .
C20 C 0.87722(9) 0.66838(16) 0.71621(9) 0.0276 1.0000 Uani . .
C21 C 0.94802(11) 0.47482(19) 0.61533(10) 0.0366 1.0000 Uani . .
C22 C 0.92227(13) 0.4544(2) 0.54809(11) 0.0508 1.0000 Uani . .
C23 C 1.02508(12) 0.4897(2) 0.62687(12) 0.0460 1.0000 Uani . .
C24 C 0.86780(11) 0.67845(17) 0.78034(9) 0.0318 1.0000 Uani . .
C25 C 0.83174(13) 0.77861(19) 0.79124(11) 0.0434 1.0000 Uani . .
C26 C 0.93728(12) 0.6737(2) 0.82405(10) 0.0431 1.0000 Uani . .
C27 C 0.57070(12) 0.64043(19) 0.76523(9) 0.0389 1.0000 Uani . .
C28 C 0.59768(12) 0.61398(18) 0.82198(9) 0.0360 1.0000 Uani . .
C29 C 0.58519(9) 0.60948(14) 0.66458(8) 0.0233 1.0000 Uani . .
C30 C 0.60860(9) 0.68631(14) 0.63046(8) 0.0247 1.0000 Uani . .
C31 C 0.57687(10) 0.69568(16) 0.56973(9) 0.0279 1.0000 Uani . .
C32 C 0.52284(11) 0.63232(16) 0.54444(9) 0.0305 1.0000 Uani . .
C33 C 0.50028(10) 0.55737(16) 0.57849(9) 0.0293 1.0000 Uani . .
C34 C 0.53119(10) 0.54344(15) 0.63907(9) 0.0265 1.0000 Uani . .
C35 C 0.66500(10) 0.75970(16) 0.65969(10) 0.0316 1.0000 Uani . .
C36 C 0.70081(11) 0.81078(19) 0.61492(12) 0.0409 1.0000 Uani . .
C37 C 0.63836(14) 0.8440(2) 0.69613(13) 0.0503 1.0000 Uani . .
C38 C 0.50534(12) 0.45853(17) 0.67483(10) 0.0357 1.0000 Uani . .
C39 C 0.51501(15) 0.35062(19) 0.65098(13) 0.0491 1.0000 Uani . .
C40 C 0.43240(16) 0.4763(3) 0.67754(18) 0.0728 1.0000 Uani . .
C41 C 0.68805(10) 0.51556(17) 0.88244(8) 0.0289 1.0000 Uani . .
C42 C 0.67298(11) 0.41254(19) 0.89399(10) 0.0364 1.0000 Uani . .
C43 C 0.69715(15) 0.3744(2) 0.95252(12) 0.0545 1.0000 Uani . .
C44 C 0.73219(16) 0.4381(3) 0.99739(11) 0.0617 1.0000 Uani . .
C45 C 0.74575(14) 0.5392(2) 0.98541(10) 0.0498 1.0000 Uani . .
C46 C 0.72539(12) 0.58024(19) 0.92742(9) 0.0361 1.0000 Uani . .
C47 C 0.62848(12) 0.34396(19) 0.84671(11) 0.0410 1.0000 Uani . .
C48 C 0.65885(18) 0.2371(2) 0.84223(16) 0.0634 1.0000 Uani . .
C49 C 0.55807(15) 0.3367(3) 0.85856(18) 0.0757 1.0000 Uani . .
C50 C 0.74136(15) 0.6926(2) 0.91507(11) 0.0493 1.0000 Uani . .
C51 C 0.81155(17) 0.7266(3) 0.94749(13) 0.0638 1.0000 Uani . .
C52 C 0.6886(2) 0.7661(3) 0.9317(2) 0.0923 1.0000 Uani . .
C53 C 0.71892(10) 0.44048(17) 0.57798(8) 0.0283 1.0000 Uani . .
C54 C 0.77181(11) 0.35392(17) 0.58857(10) 0.0334 1.0000 Uani . .
C55 C 0.72738(14) 0.5129(2) 0.52707(10) 0.0440 1.0000 Uani . .
C56 C 0.64879(11) 0.3939(2) 0.56396(11) 0.0415 1.0000 Uani . .
H1 H 0.7667 0.5371 0.6390 0.0386 1.0000 Uiso R .
H2 H 0.6947 0.5513 0.6290 0.0384 1.0000 Uiso R .
H11 H 0.9837 0.2973 0.8012 0.0411 1.0000 Uiso R .
H21 H 1.0020 0.4523 0.7441 0.0390 1.0000 Uiso R .
H51 H 0.8581 0.1908 0.9540 0.0530 1.0000 Uiso R .
H61 H 0.8003 0.0475 0.9052 0.0531 1.0000 Uiso R .
H71 H 0.7844 0.0317 0.8022 0.0449 1.0000 Uiso R .
H91 H 0.9438 0.3782 0.8844 0.0611 1.0000 Uiso R .
H101 H 0.8458 0.4680 0.8709 0.1019 1.0000 Uiso R .
H102 H 0.8427 0.4368 0.9388 0.1018 1.0000 Uiso R .
H103 H 0.9007 0.5103 0.9280 0.1019 1.0000 Uiso R .
H111 H 0.9889 0.3889 0.9843 0.1242 1.0000 Uiso R .
H112 H 0.9853 0.2709 0.9667 0.1249 1.0000 Uiso R .
H113 H 0.9324 0.3171 0.9994 0.1259 1.0000 Uiso R .
H121 H 0.8184 0.2268 0.7025 0.0377 1.0000 Uiso R .
H131 H 0.7140 0.1430 0.6973 0.0818 1.0000 Uiso R .
H132 H 0.7512 0.0371 0.7036 0.0817 1.0000 Uiso R .
H133 H 0.7479 0.1024 0.6470 0.0818 1.0000 Uiso R .
H141 H 0.8781 0.0262 0.7213 0.0824 1.0000 Uiso R .
H142 H 0.9209 0.1293 0.7239 0.0823 1.0000 Uiso R .
H143 H 0.8729 0.0933 0.6629 0.0818 1.0000 Uiso R .
H171 H 0.9239 0.6593 0.5678 0.0451 1.0000 Uiso R .
H181 H 0.8836 0.8127 0.5996 0.0472 1.0000 Uiso R .
H191 H 0.8593 0.8201 0.6933 0.0420 1.0000 Uiso R .
H211 H 0.9392 0.4132 0.6375 0.0442 1.0000 Uiso R .
H221 H 0.8740 0.4532 0.5365 0.0751 1.0000 Uiso R .
H222 H 0.9388 0.5069 0.5247 0.0760 1.0000 Uiso R .
H223 H 0.9381 0.3881 0.5369 0.0763 1.0000 Uiso R .
H231 H 1.0346 0.5491 0.6041 0.0686 1.0000 Uiso R .
H232 H 1.0444 0.5013 0.6684 0.0681 1.0000 Uiso R .
H233 H 1.0460 0.4300 0.6138 0.0685 1.0000 Uiso R .
H241 H 0.8401 0.6192 0.7874 0.0371 1.0000 Uiso R .
H251 H 0.8258 0.7792 0.8313 0.0648 1.0000 Uiso R .
H252 H 0.8576 0.8388 0.7844 0.0646 1.0000 Uiso R .
H253 H 0.7885 0.7818 0.7649 0.0647 1.0000 Uiso R .
H261 H 0.9601 0.6097 0.8193 0.0650 1.0000 Uiso R .
H262 H 0.9665 0.7300 0.8172 0.0648 1.0000 Uiso R .
H263 H 0.9329 0.6751 0.8652 0.0643 1.0000 Uiso R .
H271 H 0.5315 0.6775 0.7514 0.0469 1.0000 Uiso R .
H281 H 0.5804 0.6282 0.8553 0.0431 1.0000 Uiso R .
H311 H 0.5926 0.7447 0.5466 0.0331 1.0000 Uiso R .
H321 H 0.5012 0.6410 0.5028 0.0367 1.0000 Uiso R .
H331 H 0.4633 0.5165 0.5611 0.0351 1.0000 Uiso R .
H351 H 0.6976 0.7194 0.6884 0.0367 1.0000 Uiso R .
H361 H 0.6698 0.8510 0.5868 0.0602 1.0000 Uiso R .
H362 H 0.7197 0.7587 0.5929 0.0599 1.0000 Uiso R .
H363 H 0.7371 0.8556 0.6349 0.0602 1.0000 Uiso R .
H371 H 0.6746 0.8892 0.7142 0.0748 1.0000 Uiso R .
H372 H 0.6193 0.8126 0.7278 0.0744 1.0000 Uiso R .
H373 H 0.6049 0.8848 0.6698 0.0747 1.0000 Uiso R .
H381 H 0.5319 0.4599 0.7162 0.0425 1.0000 Uiso R .
H391 H 0.4901 0.3454 0.6095 0.0739 1.0000 Uiso R .
H392 H 0.5625 0.3400 0.6538 0.0744 1.0000 Uiso R .
H393 H 0.4988 0.2995 0.6753 0.0727 1.0000 Uiso R .
H401 H 0.4048 0.4798 0.6370 0.1088 1.0000 Uiso R .
H402 H 0.4292 0.5404 0.6980 0.1093 1.0000 Uiso R .
H403 H 0.4177 0.4198 0.6990 0.1085 1.0000 Uiso R .
H431 H 0.6889 0.3054 0.9616 0.0653 1.0000 Uiso R .
H441 H 0.7462 0.4116 1.0364 0.0744 1.0000 Uiso R .
H451 H 0.7685 0.5828 1.0166 0.0600 1.0000 Uiso R .
H471 H 0.6243 0.3787 0.8081 0.0482 1.0000 Uiso R .
H481 H 0.7039 0.2462 0.8359 0.0950 1.0000 Uiso R .
H482 H 0.6608 0.1993 0.8786 0.0942 1.0000 Uiso R .
H483 H 0.6322 0.2000 0.8087 0.0950 1.0000 Uiso R .
H491 H 0.5389 0.4044 0.8576 0.1127 1.0000 Uiso R .
H492 H 0.5582 0.3060 0.8968 0.1127 1.0000 Uiso R .
H493 H 0.5298 0.2963 0.8274 0.1126 1.0000 Uiso R .
H501 H 0.7385 0.7009 0.8725 0.0594 1.0000 Uiso R .
H511 H 0.8226 0.7933 0.9346 0.0955 1.0000 Uiso R .
H512 H 0.8143 0.7301 0.9905 0.0957 1.0000 Uiso R .
H513 H 0.8445 0.6772 0.9403 0.0953 1.0000 Uiso R .
H521 H 0.6437 0.7446 0.9124 0.1391 1.0000 Uiso R .
H522 H 0.6941 0.7641 0.9749 0.1392 1.0000 Uiso R .
H523 H 0.6965 0.8355 0.9187 0.1386 1.0000 Uiso R .
H541 H 0.7707 0.3200 0.5512 0.0496 1.0000 Uiso R .
H542 H 0.8165 0.3831 0.6039 0.0497 1.0000 Uiso R .
H543 H 0.7613 0.3030 0.6160 0.0490 1.0000 Uiso R .
H551 H 0.6919 0.5654 0.5194 0.0653 1.0000 Uiso R .
H552 H 0.7710 0.5470 0.5367 0.0653 1.0000 Uiso R .
H553 H 0.7238 0.4720 0.4909 0.0656 1.0000 Uiso R .
H561 H 0.6426 0.3509 0.5279 0.0617 1.0000 Uiso R .
H562 H 0.6430 0.3507 0.5967 0.0621 1.0000 Uiso R .
H563 H 0.6149 0.4476 0.5577 0.0619 1.0000 Uiso R .
C58 C 0.4710(6) 0.8967(6) 0.4513(4) 0.1117 0.5000 Uani D U
C59 C 0.4674(3) 0.9976(5) 0.4758(3) 0.1117 0.5000 Uani D U
C57 C 0.4109(6) 0.8963(7) 0.4030(5) 0.1304 0.5000 Uani D U
H571 H 0.3951 0.8258 0.3977 0.1961 0.5000 Uiso R .
H572 H 0.4232 0.9216 0.3676 0.1961 0.5000 Uiso R .
H573 H 0.3779 0.9410 0.4145 0.1959 0.5000 Uiso R .
H581 H 0.5107 0.8861 0.4358 0.1343 0.5000 Uiso R .
H582 H 0.4676 0.8432 0.4797 0.1342 0.5000 Uiso R .
H591 H 0.4663 1.0503 0.4461 0.1339 0.5000 Uiso R .
H592 H 0.4294 1.0060 0.4930 0.1340 0.5000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Sn 0.0259 5.4591 19.1889 5.8303 19.1005 0.5031 4.4585 26.8909 2.4663 83.9572
4.7821 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
B1 . Sn1 B2 118.25(7) yes
B1 . Sn1 N5 90.33(6) yes
B2 . Sn1 N5 95.35(6) yes
Sn1 . B1 N1 118.47(13) yes
Sn1 . B1 N2 137.00(14) yes
N1 . B1 N2 102.53(15) yes
Sn1 . B2 N3 123.22(13) yes
Sn1 . B2 N4 128.95(14) yes
N3 . B2 N4 102.52(16) yes
B1 . N1 C1 109.98(16) yes
B1 . N1 C3 130.28(16) yes
C1 . N1 C3 119.64(16) yes
B1 . N2 C2 108.64(16) yes
B1 . N2 C15 131.14(16) yes
C2 . N2 C15 120.22(16) yes
B2 . N3 C27 109.38(16) yes
B2 . N3 C29 133.36(16) yes
C27 . N3 C29 116.06(16) yes
B2 . N4 C28 109.36(16) yes
B2 . N4 C41 134.78(17) yes
C28 . N4 C41 115.06(16) yes
Sn1 . N5 C53 119.68(12) yes
Sn1 . N5 H1 107.1 no
C53 . N5 H1 106.1 no
Sn1 . N5 H2 108.4 no
C53 . N5 H2 107.8 no
H1 . N5 H2 107.1 no
N1 . C1 C2 109.04(18) yes
N1 . C1 H11 124.0 no
C2 . C1 H11 126.9 no
N2 . C2 C1 109.79(17) yes
N2 . C2 H21 123.8 no
C1 . C2 H21 126.4 no
N1 . C3 C4 118.30(19) yes
N1 . C3 C8 119.52(17) yes
C4 . C3 C8 122.12(19) yes
C3 . C4 C5 117.7(2) yes
C3 . C4 C9 120.8(2) yes
C5 . C4 C9 121.6(2) yes
C4 . C5 C6 121.1(2) yes
C4 . C5 H51 119.1 no
C6 . C5 H51 119.7 no
C5 . C6 C7 120.0(2) yes
C5 . C6 H61 120.5 no
C7 . C6 H61 119.5 no
C6 . C7 C8 121.1(2) yes
C6 . C7 H71 119.3 no
C8 . C7 H71 119.5 no
C3 . C8 C7 117.84(19) yes
C3 . C8 C12 121.47(18) yes
C7 . C8 C12 120.64(19) yes
C4 . C9 C10 112.8(2) yes
C4 . C9 C11 113.7(2) yes
C10 . C9 C11 116.0(3) yes
C4 . C9 H91 104.1 no
C10 . C9 H91 102.2 no
C11 . C9 H91 106.4 no
C9 . C10 H101 112.0 no
C9 . C10 H102 105.3 no
H101 . C10 H102 111.4 no
C9 . C10 H103 109.7 no
H101 . C10 H103 111.1 no
H102 . C10 H103 107.1 no
C9 . C11 H111 109.2 no
C9 . C11 H112 111.0 no
H111 . C11 H112 108.3 no
C9 . C11 H113 110.0 no
H111 . C11 H113 108.9 no
H112 . C11 H113 109.4 no
C8 . C12 C13 113.59(19) yes
C8 . C12 C14 110.13(18) yes
C13 . C12 C14 110.8(2) yes
C8 . C12 H121 107.1 no
C13 . C12 H121 106.5 no
C14 . C12 H121 108.5 no
C12 . C13 H131 112.2 no
C12 . C13 H132 109.4 no
H131 . C13 H132 108.5 no
C12 . C13 H133 110.8 no
H131 . C13 H133 108.4 no
H132 . C13 H133 107.4 no
C12 . C14 H141 109.3 no
C12 . C14 H142 111.4 no
H141 . C14 H142 109.1 no
C12 . C14 H143 108.5 no
H141 . C14 H143 109.1 no
H142 . C14 H143 109.4 no
N2 . C15 C16 119.98(18) yes
N2 . C15 C20 119.40(17) yes
C16 . C15 C20 120.58(18) yes
C15 . C16 C17 117.8(2) yes
C15 . C16 C21 124.21(19) yes
C17 . C16 C21 117.74(19) yes
C16 . C17 C18 121.9(2) yes
C16 . C17 H171 118.3 no
C18 . C17 H171 119.8 no
C17 . C18 C19 119.6(2) yes
C17 . C18 H181 120.4 no
C19 . C18 H181 120.0 no
C18 . C19 C20 121.5(2) yes
C18 . C19 H191 118.7 no
C20 . C19 H191 119.8 no
C15 . C20 C19 118.38(19) yes
C15 . C20 C24 121.49(18) yes
C19 . C20 C24 119.94(19) yes
C16 . C21 C22 113.7(2) yes
C16 . C21 C23 109.87(19) yes
C22 . C21 C23 107.44(19) yes
C16 . C21 H211 109.0 no
C22 . C21 H211 108.6 no
C23 . C21 H211 108.0 no
C21 . C22 H221 112.3 no
C21 . C22 H222 110.6 no
H221 . C22 H222 108.8 no
C21 . C22 H223 111.0 no
H221 . C22 H223 107.2 no
H222 . C22 H223 106.9 no
C21 . C23 H231 108.9 no
C21 . C23 H232 111.4 no
H231 . C23 H232 108.9 no
C21 . C23 H233 110.7 no
H231 . C23 H233 108.0 no
H232 . C23 H233 108.8 no
C20 . C24 C25 113.31(18) yes
C20 . C24 C26 108.99(17) yes
C25 . C24 C26 109.41(19) yes
C20 . C24 H241 107.0 no
C25 . C24 H241 108.2 no
C26 . C24 H241 109.9 no
C24 . C25 H251 109.5 no
C24 . C25 H252 110.4 no
H251 . C25 H252 109.9 no
C24 . C25 H253 110.1 no
H251 . C25 H253 108.1 no
H252 . C25 H253 108.8 no
C24 . C26 H261 110.9 no
C24 . C26 H262 111.9 no
H261 . C26 H262 106.8 no
C24 . C26 H263 111.1 no
H261 . C26 H263 106.1 no
H262 . C26 H263 109.7 no
N3 . C27 C28 109.04(18) yes
N3 . C27 H271 124.0 no
C28 . C27 H271 126.9 no
N4 . C28 C27 109.67(18) yes
N4 . C28 H281 123.5 no
C27 . C28 H281 126.9 no
N3 . C29 C30 119.85(17) yes
N3 . C29 C34 118.34(17) yes
C30 . C29 C34 121.59(17) yes
C29 . C30 C31 118.16(17) yes
C29 . C30 C35 120.56(17) yes
C31 . C30 C35 121.23(18) yes
C30 . C31 C32 120.70(18) yes
C30 . C31 H311 118.9 no
C32 . C31 H311 120.4 no
C31 . C32 C33 120.51(18) yes
C31 . C32 H321 119.4 no
C33 . C32 H321 120.1 no
C32 . C33 C34 120.98(19) yes
C32 . C33 H331 119.4 no
C34 . C33 H331 119.6 no
C29 . C34 C33 118.03(18) yes
C29 . C34 C38 122.69(18) yes
C33 . C34 C38 119.28(19) yes
C30 . C35 C36 113.47(18) yes
C30 . C35 C37 110.60(17) yes
C36 . C35 C37 109.78(19) yes
C30 . C35 H351 107.5 no
C36 . C35 H351 108.9 no
C37 . C35 H351 106.3 no
C35 . C36 H361 110.0 no
C35 . C36 H362 110.8 no
H361 . C36 H362 107.9 no
C35 . C36 H363 111.5 no
H361 . C36 H363 108.6 no
H362 . C36 H363 107.9 no
C35 . C37 H371 109.3 no
C35 . C37 H372 110.9 no
H371 . C37 H372 108.9 no
C35 . C37 H373 109.5 no
H371 . C37 H373 108.0 no
H372 . C37 H373 110.1 no
C34 . C38 C39 111.89(18) yes
C34 . C38 C40 111.8(2) yes
C39 . C38 C40 111.0(2) yes
C34 . C38 H381 108.8 no
C39 . C38 H381 106.0 no
C40 . C38 H381 107.0 no
C38 . C39 H391 109.4 no
C38 . C39 H392 108.3 no
H391 . C39 H392 110.7 no
C38 . C39 H393 109.1 no
H391 . C39 H393 110.1 no
H392 . C39 H393 109.3 no
C38 . C40 H401 109.4 no
C38 . C40 H402 109.0 no
H401 . C40 H402 109.7 no
C38 . C40 H403 109.1 no
H401 . C40 H403 109.9 no
H402 . C40 H403 109.7 no
N4 . C41 C42 118.57(19) yes
N4 . C41 C46 119.20(19) yes
C42 . C41 C46 121.86(19) yes
C41 . C42 C43 117.7(2) yes
C41 . C42 C47 122.30(19) yes
C43 . C42 C47 119.9(2) yes
C42 . C43 C44 120.8(3) yes
C42 . C43 H431 120.0 no
C44 . C43 H431 119.2 no
C43 . C44 C45 120.6(2) yes
C43 . C44 H441 119.2 no
C45 . C44 H441 120.2 no
C44 . C45 C46 121.1(2) yes
C44 . C45 H451 120.0 no
C46 . C45 H451 118.9 no
C41 . C46 C45 117.8(2) yes
C41 . C46 C50 121.94(19) yes
C45 . C46 C50 120.2(2) yes
C42 . C47 C48 112.6(2) yes
C42 . C47 C49 110.1(2) yes
C48 . C47 C49 111.8(2) yes
C42 . C47 H471 107.1 no
C48 . C47 H471 108.0 no
C49 . C47 H471 107.0 no
C47 . C48 H481 108.3 no
C47 . C48 H482 109.8 no
H481 . C48 H482 109.6 no
C47 . C48 H483 109.7 no
H481 . C48 H483 109.0 no
H482 . C48 H483 110.3 no
C47 . C49 H491 109.8 no
C47 . C49 H492 112.2 no
H491 . C49 H492 108.3 no
C47 . C49 H493 109.5 no
H491 . C49 H493 107.6 no
H492 . C49 H493 109.4 no
C46 . C50 C51 113.5(2) yes
C46 . C50 C52 110.3(3) yes
C51 . C50 C52 109.6(2) yes
C46 . C50 H501 108.9 no
C51 . C50 H501 107.4 no
C52 . C50 H501 107.0 no
C50 . C51 H511 111.7 no
C50 . C51 H512 110.0 no
H511 . C51 H512 107.9 no
C50 . C51 H513 110.1 no
H511 . C51 H513 108.6 no
H512 . C51 H513 108.5 no
C50 . C52 H521 110.7 no
C50 . C52 H522 107.9 no
H521 . C52 H522 110.0 no
C50 . C52 H523 108.5 no
H521 . C52 H523 109.2 no
H522 . C52 H523 110.5 no
N5 . C53 C54 108.23(15) yes
N5 . C53 C55 108.70(17) yes
C54 . C53 C55 111.60(18) yes
N5 . C53 C56 108.26(16) yes
C54 . C53 C56 110.05(19) yes
C55 . C53 C56 109.91(18) yes
C53 . C54 H541 108.4 no
C53 . C54 H542 110.2 no
H541 . C54 H542 109.3 no
C53 . C54 H543 110.3 no
H541 . C54 H543 107.9 no
H542 . C54 H543 110.6 no
C53 . C55 H551 110.7 no
C53 . C55 H552 110.8 no
H551 . C55 H552 109.4 no
C53 . C55 H553 108.6 no
H551 . C55 H553 108.1 no
H552 . C55 H553 109.2 no
C53 . C56 H561 109.9 no
C53 . C56 H562 109.7 no
H561 . C56 H562 108.4 no
C53 . C56 H563 111.0 no
H561 . C56 H563 109.1 no
H562 . C56 H563 108.7 no
C59 . C58 C57 101.1(7) yes
C59 . C58 H581 113.3 no
C57 . C58 H581 110.6 no
C59 . C58 H582 111.8 no
C57 . C58 H582 109.6 no
H581 . C58 H582 110.1 no
C59 2_676 C59 C58 102.1(8) yes
C59 2_676 C59 H591 111.5 no
C58 . C59 H591 111.3 no
C59 2_676 C59 H592 110.6 no
C58 . C59 H592 112.7 no
H591 . C59 H592 108.6 no
C58 . C57 H571 107.5 no
C58 . C57 H572 107.8 no
H571 . C57 H572 111.0 no
C58 . C57 H573 108.1 no
H571 . C57 H573 111.2 no
H572 . C57 H573 111.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 B1 . 2.323(2) yes
Sn1 B2 . 2.338(2) yes
Sn1 N5 . 2.3496(16) yes
B1 N1 . 1.450(3) yes
B1 N2 . 1.467(3) yes
B2 N3 . 1.452(3) yes
B2 N4 . 1.455(2) yes
N1 C1 . 1.402(2) yes
N1 C3 . 1.437(2) yes
N2 C2 . 1.409(2) yes
N2 C15 . 1.430(2) yes
N3 C27 . 1.414(2) yes
N3 C29 . 1.432(2) yes
N4 C28 . 1.404(3) yes
N4 C41 . 1.437(2) yes
N5 C53 . 1.503(2) yes
N5 H1 . 0.900 no
N5 H2 . 0.894 no
C1 C2 . 1.340(3) yes
C1 H11 . 0.932 no
C2 H21 . 0.932 no
C3 C4 . 1.401(3) yes
C3 C8 . 1.400(3) yes
C4 C5 . 1.401(3) yes
C4 C9 . 1.529(3) yes
C5 C6 . 1.384(4) yes
C5 H51 . 0.936 no
C6 C7 . 1.381(3) yes
C6 H61 . 0.948 no
C7 C8 . 1.398(3) yes
C7 H71 . 0.943 no
C8 C12 . 1.517(3) yes
C9 C10 . 1.471(4) yes
C9 C11 . 1.485(4) yes
C9 H91 . 1.005 no
C10 H101 . 0.978 no
C10 H102 . 0.979 no
C10 H103 . 0.974 no
C11 H111 . 0.976 no
C11 H112 . 0.955 no
C11 H113 . 0.954 no
C12 C13 . 1.519(3) yes
C12 C14 . 1.526(3) yes
C12 H121 . 0.985 no
C13 H131 . 0.964 no
C13 H132 . 0.942 no
C13 H133 . 0.953 no
C14 H141 . 0.965 no
C14 H142 . 0.973 no
C14 H143 . 0.964 no
C15 C16 . 1.418(3) yes
C15 C20 . 1.410(3) yes
C16 C17 . 1.400(3) yes
C16 C21 . 1.525(3) yes
C17 C18 . 1.374(4) yes
C17 H171 . 0.931 no
C18 C19 . 1.382(3) yes
C18 H181 . 0.942 no
C19 C20 . 1.395(3) yes
C19 H191 . 0.936 no
C20 C24 . 1.524(3) yes
C21 C22 . 1.530(3) yes
C21 C23 . 1.542(3) yes
C21 H211 . 0.977 no
C22 H221 . 0.959 no
C22 H222 . 0.965 no
C22 H223 . 0.965 no
C23 H231 . 0.967 no
C23 H232 . 0.954 no
C23 H233 . 0.956 no
C24 C25 . 1.528(3) yes
C24 C26 . 1.539(3) yes
C24 H241 . 0.980 no
C25 H251 . 0.948 no
C25 H252 . 0.966 no
C25 H253 . 0.949 no
C26 H261 . 0.962 no
C26 H262 . 0.971 no
C26 H263 . 0.964 no
C27 C28 . 1.333(3) yes
C27 H271 . 0.923 no
C28 H281 . 0.925 no
C29 C30 . 1.404(3) yes
C29 C34 . 1.407(3) yes
C30 C31 . 1.398(3) yes
C30 C35 . 1.519(3) yes
C31 C32 . 1.385(3) yes
C31 H311 . 0.923 no
C32 C33 . 1.379(3) yes
C32 H321 . 0.961 no
C33 C34 . 1.397(3) yes
C33 H331 . 0.931 no
C34 C38 . 1.524(3) yes
C35 C36 . 1.529(3) yes
C35 C37 . 1.535(3) yes
C35 H351 . 0.971 no
C36 H361 . 0.946 no
C36 H362 . 0.967 no
C36 H363 . 0.967 no
C37 H371 . 0.957 no
C37 H372 . 0.980 no
C37 H373 . 0.957 no
C38 C39 . 1.517(3) yes
C38 C40 . 1.516(4) yes
C38 H381 . 0.978 no
C39 H391 . 0.972 no
C39 H392 . 0.964 no
C39 H393 . 0.964 no
C40 H401 . 0.970 no
C40 H402 . 0.956 no
C40 H403 . 0.959 no
C41 C42 . 1.396(3) yes
C41 C46 . 1.405(3) yes
C42 C43 . 1.405(3) yes
C42 C47 . 1.524(3) yes
C43 C44 . 1.379(4) yes
C43 H431 . 0.933 no
C44 C45 . 1.367(4) yes
C44 H441 . 0.936 no
C45 C46 . 1.399(3) yes
C45 H451 . 0.942 no
C46 C50 . 1.519(3) yes
C47 C48 . 1.517(4) yes
C47 C49 . 1.519(4) yes
C47 H471 . 0.973 no
C48 H481 . 0.966 no
C48 H482 . 0.955 no
C48 H483 . 0.961 no
C49 H491 . 0.951 no
C49 H492 . 0.958 no
C49 H493 . 0.961 no
C50 C51 . 1.518(4) yes
C50 C52 . 1.539(5) yes
C50 H501 . 0.965 no
C51 H511 . 0.949 no
C51 H512 . 0.972 no
C51 H513 . 0.963 no
C52 H521 . 0.962 no
C52 H522 . 0.967 no
C52 H523 . 0.964 no
C53 C54 . 1.528(3) yes
C53 C55 . 1.528(3) yes
C53 C56 . 1.514(3) yes
C54 H541 . 0.953 no
C54 H542 . 0.973 no
C54 H543 . 0.961 no
C55 H551 . 0.974 no
C55 H552 . 0.970 no
C55 H553 . 0.967 no
C56 H561 . 0.976 no
C56 H562 . 0.958 no
C56 H563 . 0.963 no
C58 C59 . 1.419(10) yes
C58 C57 . 1.454(9) yes
C58 H581 . 0.961 no
C58 H582 . 0.957 no
C59 C59 2_676 1.525(9) yes
C59 H591 . 0.954 no
C59 H592 . 0.949 no
C57 H571 . 0.960 no
C57 H572 . 0.953 no
C57 H573 . 0.963 no
