#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/54/4085470.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_4085470
loop_
_publ_author_name
'Protchenko, Andrey V.'
'Blake, Matthew P.'
'Schwarz, Andrew D.'
'Jones, Cameron'
'Mountford, Philip'
'Aldridge, Simon'
_publ_section_title
;
 Reactivity of Boryl- and Silyl-Substituted Carbenoids toward Alkynes:
 Insertion and Cycloaddition Chemistry
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2126
_journal_paper_doi               10.1021/om501252m
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C54.25 H79.38 B1 N3 Si1 Sn1'
_chemical_formula_sum            'C54.25 H79.38 B N3 Si Sn'
_chemical_formula_weight         931.21
_chemical_name_systematic
;
Sn(C(Ph)C(H)B(L))(N(SiMe3)(Dipp))
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_creation_date             13-01-21
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                81.690(3)
_cell_angle_beta                 76.404(3)
_cell_angle_gamma                77.944(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4466(3)
_cell_length_b                   16.5433(6)
_cell_length_c                   18.3415(6)
_cell_measurement_reflns_used    22456
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     2710.83(16)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33943
_diffrn_reflns_theta_full        74.243
_diffrn_reflns_theta_max         76.539
_diffrn_reflns_theta_min         3.518
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.210
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             989.750
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1758
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10441
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.0074388
_refine_ls_shift/su_mean         0.0001848
_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: 
 7.33 -11.7 3.76 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0053
_refine_ls_wR_factor_gt          0.0052
_refine_ls_wR_factor_ref         0.0052
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                10662
_reflns_number_total             11214
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.93
_oxford_diffrn_Wilson_scale      0.18
_oxford_refine_ls_r_factor_ref   0.0265
_oxford_refine_ls_scale          4.0909(9)
_oxford_reflns_number_all        11171
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'ADS_322 in P1'
_cod_data_source_file            om501252m_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4085469--4085474.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C54.25 H79.38 B1 N3 Si1 Sn1'
_cod_database_code               4085470
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 103,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) H   ( 113,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 143,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 222,X'S) H   ( 221,X'S) H   ( 223,X'S) 
RIDE C   (  23,X'S) H   ( 233,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 253,X'S) H   ( 252,X'S) 
RIDE C   (  26,X'S) H   ( 262,X'S) H   ( 261,X'S) H   ( 263,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 423,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 432,X'S) H   ( 431,X'S) H   ( 433,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 452,X'S) H   ( 453,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 463,X'S) H   ( 462,X'S) 
RIDE C   (  47,X'S) H   ( 472,X'S) H   ( 471,X'S) H   ( 473,X'S) 
RIDE C   (  48,X'S) H   ( 483,X'S) H   ( 481,X'S) H   ( 482,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) H   ( 493,X'S) 
RIDE C   (  50,X'S) H   ( 502,X'S) H   ( 503,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 542,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 552,X'S) H   ( 551,X'S) H   ( 553,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) H   ( 563,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) H   ( 602,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) H   ( 643,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) H   ( 612,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) H   ( 592,X'S) H   ( 593,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 582,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.005000 = 
CONT C(50) TO C(51) 
CONT C(51) TO C(52) 
CONT C(52) TO C(53) 
CONT C(53) TO C(54) 
CONT C(54) TO C(55) 
CONT C(21) TO C(22) 
CONT C(21) TO C(23) 
CONT C(24) TO C(25) 
CONT C(24) TO C(26) 
CONT C(56) TO C(57) 
CONT C(57) TO C(58) 
CONT C(59) TO C(60) 
CONT C(60) TO C(61) 
CONT C(61) TO C(62) 
CONT C(62) TO C(63) 
CONT C(63) TO C(64) 
CONT C(58) TO C(58, -1, 1, 1, 2, 2) 
DIST 1.54, 0.01000 = 
CONT C(50) TO C(51) 
CONT C(51) TO C(52) 
CONT C(52) TO C(53) 
CONT C(53) TO C(54) 
CONT C(54) TO C(55) 
CONT C(56) TO C(57) 
CONT C(57) TO C(58) 
CONT C(59) TO C(60) 
CONT C(60) TO C(61) 
CONT C(61) TO C(62) 
CONT C(62) TO C(63) 
CONT C(63) TO C(64) 
DIST 1.54, 0.005000 = 
CONT C(58) TO C(58, -1, 1, 1, 2, 2) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.391668(5) 0.729113(3) 0.732215(3) 0.0231 1.0000 Uani . . . .
N1 N 0.57059(6) 0.52801(3) 0.84915(3) 0.0243 1.0000 Uani . . . .
N2 N 0.71003(6) 0.42338(3) 0.78253(3) 0.0276 1.0000 Uani . . . .
N3 N 0.46309(6) 0.82076(3) 0.64817(3) 0.0263 1.0000 Uani . . . .
B1 B 0.61017(7) 0.50130(4) 0.77482(4) 0.0244 1.0000 Uani . . . .
Si1 Si 0.598451(19) 0.816671(10) 0.564391(10) 0.0285 1.0000 Uani . . . .
C1 C 0.64458(7) 0.46863(4) 0.89682(4) 0.0292 1.0000 Uani . . . .
C2 C 0.72715(7) 0.40683(4) 0.85722(4) 0.0315 1.0000 Uani . . . .
C3 C 0.46887(7) 0.59742(4) 0.88062(3) 0.0254 1.0000 Uani . . . .
C4 C 0.31611(7) 0.59706(4) 0.89554(3) 0.0290 1.0000 Uani . . . .
C5 C 0.22149(8) 0.66216(5) 0.93238(4) 0.0380 1.0000 Uani . . . .
C6 C 0.27545(9) 0.72503(5) 0.95219(4) 0.0413 1.0000 Uani . . . .
C7 C 0.42519(9) 0.72566(4) 0.93610(4) 0.0379 1.0000 Uani . . . .
C8 C 0.52608(7) 0.66228(4) 0.89903(3) 0.0299 1.0000 Uani . . . .
C9 C 0.25617(7) 0.52778(4) 0.87310(4) 0.0337 1.0000 Uani . . . .
C10 C 0.25623(12) 0.45357(6) 0.93303(5) 0.0552 1.0000 Uani . . . .
C11 C 0.10185(9) 0.55678(7) 0.85566(6) 0.0565 1.0000 Uani . . . .
C12 C 0.69137(8) 0.66344(4) 0.87759(4) 0.0349 1.0000 Uani . . . .
C13 C 0.74022(10) 0.71948(5) 0.92304(5) 0.0489 1.0000 Uani . . . .
C14 C 0.73952(8) 0.68860(5) 0.79278(5) 0.0405 1.0000 Uani . . . .
C15 C 0.78360(7) 0.36390(4) 0.73008(3) 0.0298 1.0000 Uani . . . .
C16 C 0.91925(8) 0.37445(5) 0.68282(4) 0.0384 1.0000 Uani . . . .
C17 C 0.99114(9) 0.31356(5) 0.63456(4) 0.0493 1.0000 Uani . . . .
C18 C 0.93277(10) 0.24456(5) 0.63400(5) 0.0530 1.0000 Uani . . . .
C19 C 0.79950(11) 0.23477(5) 0.68075(5) 0.0510 1.0000 Uani . . . .
C20 C 0.72038(9) 0.29435(4) 0.72978(4) 0.0405 1.0000 Uani . . . .
C21 C 0.98658(9) 0.45048(6) 0.68240(6) 0.0547 1.0000 Uani . U . .
C22 C 0.97343(14) 0.50885(9) 0.61222(9) 0.0945 1.0000 Uani . U . .
C23 C 1.14588(11) 0.42752(8) 0.69177(7) 0.0704 1.0000 Uani . U . .
C24 C 0.57215(10) 0.28306(5) 0.77893(6) 0.0568 1.0000 Uani . U . .
C25 C 0.58765(14) 0.21363(7) 0.84254(6) 0.0712 1.0000 Uani . U . .
C26 C 0.46984(12) 0.26380(7) 0.73070(7) 0.0712 1.0000 Uani . U . .
C27 C 0.55673(7) 0.53698(3) 0.70084(3) 0.0249 1.0000 Uani . . . .
C28 C 0.48352(6) 0.61144(3) 0.67550(3) 0.0243 1.0000 Uani . . . .
C29 C 0.43597(7) 0.61767(3) 0.60275(3) 0.0258 1.0000 Uani . . . .
C30 C 0.53502(8) 0.59385(4) 0.53657(4) 0.0311 1.0000 Uani . . . .
C31 C 0.48625(9) 0.59856(4) 0.47004(4) 0.0379 1.0000 Uani . . . .
C32 C 0.33879(9) 0.62763(4) 0.46790(4) 0.0407 1.0000 Uani . . . .
C33 C 0.23912(9) 0.65129(4) 0.53248(4) 0.0381 1.0000 Uani . . . .
C34 C 0.28780(7) 0.64624(4) 0.59971(4) 0.0317 1.0000 Uani . . . .
C35 C 0.37040(7) 0.90055(4) 0.66106(4) 0.0280 1.0000 Uani . . . .
C36 C 0.23047(7) 0.92105(4) 0.64084(4) 0.0323 1.0000 Uani . . . .
C37 C 0.14368(9) 0.99928(4) 0.65363(5) 0.0414 1.0000 Uani . . . .
C38 C 0.19251(9) 1.05737(4) 0.68354(5) 0.0439 1.0000 Uani . . . .
C39 C 0.32814(8) 1.03687(4) 0.70441(4) 0.0389 1.0000 Uani . . . .
C40 C 0.41816(7) 0.95949(4) 0.69437(4) 0.0322 1.0000 Uani . . . .
C41 C 0.55946(8) 0.93861(4) 0.72490(4) 0.0361 1.0000 Uani . . . .
C42 C 0.64812(10) 1.00933(5) 0.70817(6) 0.0500 1.0000 Uani . . . .
C43 C 0.51973(10) 0.91556(5) 0.80999(5) 0.0496 1.0000 Uani . . . .
C44 C 0.16952(8) 0.86043(4) 0.60681(4) 0.0360 1.0000 Uani . . . .
C45 C 0.04009(8) 0.82855(5) 0.66347(5) 0.0470 1.0000 Uani . . . .
C46 C 0.12024(11) 0.89746(5) 0.53341(5) 0.0531 1.0000 Uani . . . .
C47 C 0.68149(9) 0.91311(5) 0.54020(4) 0.0430 1.0000 Uani . . . .
C48 C 0.52274(9) 0.80942(5) 0.48086(4) 0.0396 1.0000 Uani . . . .
C49 C 0.75072(8) 0.72767(4) 0.57800(4) 0.0350 1.0000 Uani . . . .
C50 C -0.0370(3) 0.89309(13) 0.87043(16) 0.0552 0.5000 Uani D U 1 1
C51 C 0.0639(2) 0.94959(13) 0.87905(12) 0.0556 0.5000 Uani D U 1 1
C52 C -0.0131(3) 1.04107(12) 0.87413(14) 0.0540 0.5000 Uani D U 1 1
C53 C 0.0765(3) 1.10066(12) 0.88931(12) 0.0505 0.5000 Uani D U 1 1
C54 C 0.0161(2) 1.19270(12) 0.87239(11) 0.0504 0.5000 Uani D U 1 1
C55 C 0.0974(2) 1.24802(13) 0.90022(12) 0.0485 0.5000 Uani D U 1 1
H11 H 0.6352 0.4727 0.9482 0.0363 1.0000 Uiso R . . .
H21 H 0.7883 0.3602 0.8758 0.0383 1.0000 Uiso R . . .
H51 H 0.1174 0.6626 0.9436 0.0462 1.0000 Uiso R . . .
H61 H 0.2107 0.7685 0.9772 0.0503 1.0000 Uiso R . . .
H71 H 0.4603 0.7695 0.9500 0.0461 1.0000 Uiso R . . .
H91 H 0.3252 0.5092 0.8271 0.0410 1.0000 Uiso R . . .
H103 H 0.2218 0.4097 0.9165 0.0869 1.0000 Uiso R . . .
H101 H 0.1873 0.4712 0.9785 0.0868 1.0000 Uiso R . . .
H102 H 0.3565 0.4330 0.9421 0.0869 1.0000 Uiso R . . .
H111 H 0.0754 0.5118 0.8370 0.0859 1.0000 Uiso R . . .
H112 H 0.0313 0.5725 0.9017 0.0861 1.0000 Uiso R . . .
H113 H 0.1033 0.6048 0.8182 0.0860 1.0000 Uiso R . . .
H121 H 0.7445 0.6070 0.8883 0.0418 1.0000 Uiso R . . .
H132 H 0.8478 0.7122 0.9096 0.0750 1.0000 Uiso R . . .
H131 H 0.7078 0.7034 0.9763 0.0749 1.0000 Uiso R . . .
H133 H 0.6968 0.7766 0.9100 0.0742 1.0000 Uiso R . . .
H143 H 0.8460 0.6871 0.7790 0.0618 1.0000 Uiso R . . .
H141 H 0.6875 0.7450 0.7816 0.0618 1.0000 Uiso R . . .
H142 H 0.7131 0.6515 0.7637 0.0620 1.0000 Uiso R . . .
H171 H 1.0829 0.3196 0.6017 0.0601 1.0000 Uiso R . . .
H181 H 0.9847 0.2032 0.6015 0.0641 1.0000 Uiso R . . .
H191 H 0.7570 0.1866 0.6811 0.0613 1.0000 Uiso R . . .
H211 H 0.9249 0.4799 0.7258 0.0697 1.0000 Uiso R . . .
H222 H 1.0072 0.5597 0.6162 0.1391 1.0000 Uiso R . . .
H221 H 1.0371 0.4795 0.5705 0.1388 1.0000 Uiso R . . .
H223 H 0.8701 0.5208 0.6081 0.1393 1.0000 Uiso R . . .
H233 H 1.1820 0.4777 0.6937 0.1049 1.0000 Uiso R . . .
H231 H 1.1494 0.3907 0.7373 0.1050 1.0000 Uiso R . . .
H232 H 1.2038 0.3987 0.6490 0.1051 1.0000 Uiso R . . .
H241 H 0.5246 0.3346 0.8014 0.0704 1.0000 Uiso R . . .
H251 H 0.4911 0.2093 0.8715 0.1070 1.0000 Uiso R . . .
H253 H 0.6479 0.2271 0.8737 0.1069 1.0000 Uiso R . . .
H252 H 0.6360 0.1626 0.8194 0.1067 1.0000 Uiso R . . .
H262 H 0.3730 0.2656 0.7630 0.1080 1.0000 Uiso R . . .
H261 H 0.4667 0.3065 0.6886 0.1083 1.0000 Uiso R . . .
H263 H 0.5118 0.2078 0.7130 0.1082 1.0000 Uiso R . . .
H271 H 0.5807 0.4964 0.6659 0.0311 1.0000 Uiso R . . .
H301 H 0.6366 0.5742 0.5371 0.0388 1.0000 Uiso R . . .
H311 H 0.5560 0.5821 0.4256 0.0465 1.0000 Uiso R . . .
H321 H 0.3070 0.6306 0.4221 0.0495 1.0000 Uiso R . . .
H331 H 0.1365 0.6714 0.5322 0.0465 1.0000 Uiso R . . .
H341 H 0.2179 0.6627 0.6438 0.0389 1.0000 Uiso R . . .
H371 H 0.0494 1.0124 0.6408 0.0499 1.0000 Uiso R . . .
H381 H 0.1337 1.1108 0.6898 0.0519 1.0000 Uiso R . . .
H391 H 0.3628 1.0768 0.7257 0.0480 1.0000 Uiso R . . .
H411 H 0.6240 0.8893 0.7019 0.0435 1.0000 Uiso R . . .
H421 H 0.7428 0.9918 0.7224 0.0759 1.0000 Uiso R . . .
H423 H 0.5907 1.0551 0.7371 0.0756 1.0000 Uiso R . . .
H422 H 0.6619 1.0292 0.6556 0.0761 1.0000 Uiso R . . .
H432 H 0.6107 0.8975 0.8283 0.0758 1.0000 Uiso R . . .
H431 H 0.4599 0.9636 0.8324 0.0757 1.0000 Uiso R . . .
H433 H 0.4640 0.8700 0.8210 0.0756 1.0000 Uiso R . . .
H441 H 0.2496 0.8116 0.5956 0.0433 1.0000 Uiso R . . .
H452 H 0.0064 0.7884 0.6400 0.0699 1.0000 Uiso R . . .
H453 H -0.0404 0.8749 0.6758 0.0698 1.0000 Uiso R . . .
H451 H 0.0719 0.8010 0.7091 0.0697 1.0000 Uiso R . . .
H461 H 0.0930 0.8546 0.5115 0.0809 1.0000 Uiso R . . .
H463 H 0.0352 0.9421 0.5443 0.0808 1.0000 Uiso R . . .
H462 H 0.2007 0.9197 0.4989 0.0809 1.0000 Uiso R . . .
H472 H 0.7400 0.9125 0.4894 0.0673 1.0000 Uiso R . . .
H471 H 0.7448 0.9140 0.5745 0.0674 1.0000 Uiso R . . .
H473 H 0.6021 0.9610 0.5433 0.0668 1.0000 Uiso R . . .
H483 H 0.6053 0.7986 0.4377 0.0614 1.0000 Uiso R . . .
H481 H 0.4606 0.8622 0.4707 0.0614 1.0000 Uiso R . . .
H482 H 0.4644 0.7655 0.4917 0.0609 1.0000 Uiso R . . .
H491 H 0.8260 0.7240 0.5322 0.0557 1.0000 Uiso R . . .
H492 H 0.7948 0.7377 0.6179 0.0554 1.0000 Uiso R . . .
H493 H 0.7123 0.6771 0.5920 0.0554 1.0000 Uiso R . . .
H502 H 0.0169 0.8406 0.8728 0.0729 0.5000 Uiso R . 1 1
H503 H -0.1198 0.8995 0.9073 0.0727 0.5000 Uiso R . 1 1
H501 H -0.0597 0.9084 0.8249 0.0727 0.5000 Uiso R . 1 1
H511 H 0.0903 0.9338 0.9261 0.0639 0.5000 Uiso R . 1 1
H512 H 0.1505 0.9427 0.8408 0.0640 0.5000 Uiso R . 1 1
H521 H -0.1034 1.0431 0.9091 0.0641 0.5000 Uiso R . 1 1
H522 H -0.0371 1.0560 0.8267 0.0636 0.5000 Uiso R . 1 1
H531 H 0.0810 1.0950 0.9395 0.0600 0.5000 Uiso R . 1 1
H532 H 0.1731 1.0909 0.8619 0.0600 0.5000 Uiso R . 1 1
H542 H -0.0859 1.2032 0.8942 0.0612 0.5000 Uiso R . 1 1
H541 H 0.0330 1.2050 0.8205 0.0609 0.5000 Uiso R . 1 1
H552 H 0.0618 1.3023 0.8844 0.0658 0.5000 Uiso R . 1 1
H551 H 0.0828 1.2400 0.9518 0.0657 0.5000 Uiso R . 1 1
H553 H 0.1955 1.2346 0.8800 0.0660 0.5000 Uiso R . 1 1
C56 C 0.2637(16) 1.1286(5) 0.9208(5) 0.1765 0.2500 Uani D U 1 3
C57 C 0.3120(11) 1.0480(5) 0.9708(5) 0.1667 0.2500 Uani D U 1 3
C60 C 0.1331(8) 1.1517(6) 0.8979(5) 0.1443 0.2500 Uani D U 1 2
C63 C -0.0705(8) 0.9851(6) 0.8704(5) 0.1483 0.2500 Uani D U 1 2
C62 C 0.0487(10) 1.0260(7) 0.8861(6) 0.1443 0.2500 Uani D U 1 2
C64 C 0.0179(10) 0.8964(7) 0.8603(7) 0.1442 0.2500 Uani D U 1 2
C61 C 0.0063(10) 1.1206(7) 0.8800(6) 0.1476 0.2500 Uani D U 1 2
C59 C 0.0778(10) 1.2413(7) 0.8683(6) 0.1459 0.2500 Uani D U 1 2
H561 H 0.1652 1.1274 0.9177 0.1355 0.1250 Uiso R . 1 3
H562 H 0.2646 1.1767 0.9433 0.1355 0.1250 Uiso R . 1 3
H563 H 0.3248 1.1300 0.8716 0.1355 0.1250 Uiso R . 1 3
H571 H 0.2473 1.0479 1.0191 0.1348 0.1250 Uiso R . 1 3
H572 H 0.3075 1.0013 0.9474 0.1348 0.1250 Uiso R . 1 3
H581 H 0.4708 1.0881 1.0127 0.1288 0.1250 Uiso R . 1 3
H582 H 0.5331 1.0554 0.9342 0.1288 0.1250 Uiso R . 1 3
H591 H 0.1412 1.2777 0.8717 0.1742 0.2500 Uiso R . 1 2
H592 H -0.0191 1.2599 0.8963 0.1742 0.2500 Uiso R . 1 2
H593 H 0.0745 1.2408 0.8170 0.1742 0.2500 Uiso R . 1 2
H601 H 0.1336 1.1462 0.9501 0.1702 0.2500 Uiso R . 1 2
H602 H 0.2272 1.1271 0.8708 0.1702 0.2500 Uiso R . 1 2
H611 H -0.0824 1.1371 0.9157 0.1701 0.2500 Uiso R . 1 2
H612 H -0.0066 1.1428 0.8308 0.1701 0.2500 Uiso R . 1 2
H621 H 0.0657 1.0064 0.9351 0.1693 0.2500 Uiso R . 1 2
H622 H 0.1375 1.0119 0.8497 0.1693 0.2500 Uiso R . 1 2
H631 H -0.1513 0.9846 0.9126 0.1729 0.2500 Uiso R . 1 2
H632 H -0.1062 1.0111 0.8269 0.1729 0.2500 Uiso R . 1 2
H641 H -0.0451 0.8632 0.8505 0.1714 0.2500 Uiso R . 1 2
H642 H 0.0539 0.8725 0.9042 0.1714 0.2500 Uiso R . 1 2
H643 H 0.0990 0.8989 0.8186 0.1714 0.2500 Uiso R . 1 2
C58 C 0.4721(9) 1.04340(18) 0.9817(3) 0.1202 0.2500 Uani D U 1 3
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
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'
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'
Si 0.2541 0.3302 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
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
N3 . Sn1 C28 102.66(2) yes
B1 . N1 C1 108.74(5) yes
B1 . N1 C3 132.24(5) yes
C1 . N1 C3 118.90(5) yes
B1 . N2 C2 108.84(5) yes
B1 . N2 C15 131.85(5) yes
C2 . N2 C15 119.26(5) yes
Sn1 . N3 Si1 132.80(3) yes
Sn1 . N3 C35 110.70(4) yes
Si1 . N3 C35 116.23(4) yes
N2 . B1 N1 103.91(5) yes
N2 . B1 C27 123.37(5) yes
N1 . B1 C27 132.53(6) yes
N3 . Si1 C47 111.91(3) yes
N3 . Si1 C48 112.78(3) yes
C47 . Si1 C48 104.65(3) yes
N3 . Si1 C49 108.22(3) yes
C47 . Si1 C49 107.41(3) yes
C48 . Si1 C49 111.76(3) yes
N1 . C1 C2 109.25(6) yes
N1 . C1 H11 124.0 no
C2 . C1 H11 126.8 no
N2 . C2 C1 109.27(5) yes
N2 . C2 H21 124.7 no
C1 . C2 H21 126.0 no
N1 . C3 C4 119.20(6) yes
N1 . C3 C8 118.56(5) yes
C4 . C3 C8 122.17(6) yes
C3 . C4 C5 117.38(6) yes
C3 . C4 C9 121.41(6) yes
C5 . C4 C9 121.21(6) yes
C4 . C5 C6 121.24(7) yes
C4 . C5 H51 118.6 no
C6 . C5 H51 120.1 no
C5 . C6 C7 120.97(6) yes
C5 . C6 H61 120.6 no
C7 . C6 H61 118.5 no
C6 . C7 C8 120.65(7) yes
C6 . C7 H71 119.8 no
C8 . C7 H71 119.5 no
C3 . C8 C7 117.54(6) yes
C3 . C8 C12 120.76(6) yes
C7 . C8 C12 121.69(6) yes
C4 . C9 C10 111.31(6) yes
C4 . C9 C11 112.91(6) yes
C10 . C9 C11 110.35(6) yes
C4 . C9 H91 106.2 no
C10 . C9 H91 107.4 no
C11 . C9 H91 108.4 no
C9 . C10 H103 109.7 no
C9 . C10 H101 108.0 no
H103 . C10 H101 108.1 no
C9 . C10 H102 110.3 no
H103 . C10 H102 109.4 no
H101 . C10 H102 111.3 no
C9 . C11 H111 108.4 no
C9 . C11 H112 109.1 no
H111 . C11 H112 110.3 no
C9 . C11 H113 109.3 no
H111 . C11 H113 110.6 no
H112 . C11 H113 109.2 no
C8 . C12 C13 113.44(6) yes
C8 . C12 C14 110.71(5) yes
C13 . C12 C14 110.14(6) yes
C8 . C12 H121 108.2 no
C13 . C12 H121 106.6 no
C14 . C12 H121 107.5 no
C12 . C13 H132 108.0 no
C12 . C13 H131 109.1 no
H132 . C13 H131 110.3 no
C12 . C13 H133 108.6 no
H132 . C13 H133 110.1 no
H131 . C13 H133 110.8 no
C12 . C14 H143 110.4 no
C12 . C14 H141 108.0 no
H143 . C14 H141 109.7 no
C12 . C14 H142 110.4 no
H143 . C14 H142 109.5 no
H141 . C14 H142 108.9 no
N2 . C15 C16 119.42(6) yes
N2 . C15 C20 118.95(6) yes
C16 . C15 C20 121.58(6) yes
C15 . C16 C17 118.01(7) yes
C15 . C16 C21 121.52(7) yes
C17 . C16 C21 120.47(7) yes
C16 . C17 C18 121.50(8) yes
C16 . C17 H171 119.5 no
C18 . C17 H171 119.0 no
C17 . C18 C19 120.00(7) yes
C17 . C18 H181 120.1 no
C19 . C18 H181 119.9 no
C18 . C19 C20 121.36(8) yes
C18 . C19 H191 121.0 no
C20 . C19 H191 117.6 no
C19 . C20 C15 117.54(8) yes
C19 . C20 C24 120.16(8) yes
C15 . C20 C24 122.30(7) yes
C16 . C21 C22 110.78(9) yes
C16 . C21 C23 112.34(8) yes
C22 . C21 C23 111.21(8) yes
C16 . C21 H211 105.7 no
C22 . C21 H211 107.1 no
C23 . C21 H211 109.4 no
C21 . C22 H222 108.8 no
C21 . C22 H221 105.8 no
H222 . C22 H221 111.2 no
C21 . C22 H223 108.2 no
H222 . C22 H223 110.8 no
H221 . C22 H223 111.8 no
C21 . C23 H233 109.2 no
C21 . C23 H231 108.6 no
H233 . C23 H231 111.2 no
C21 . C23 H232 107.9 no
H233 . C23 H232 110.6 no
H231 . C23 H232 109.2 no
C20 . C24 C25 111.88(8) yes
C20 . C24 C26 110.28(9) yes
C25 . C24 C26 109.36(8) yes
C20 . C24 H241 108.9 no
C25 . C24 H241 108.2 no
C26 . C24 H241 108.1 no
C24 . C25 H251 108.2 no
C24 . C25 H253 109.0 no
H251 . C25 H253 110.4 no
C24 . C25 H252 107.4 no
H251 . C25 H252 111.4 no
H253 . C25 H252 110.2 no
C24 . C26 H262 106.7 no
C24 . C26 H261 108.2 no
H262 . C26 H261 110.4 no
C24 . C26 H263 108.2 no
H262 . C26 H263 111.9 no
H261 . C26 H263 111.3 no
B1 . C27 C28 134.87(5) yes
B1 . C27 H271 111.4 no
C28 . C27 H271 113.7 no
Sn1 . C28 C27 130.59(4) yes
Sn1 . C28 C29 110.90(4) yes
C27 . C28 C29 118.02(5) yes
C28 . C29 C30 122.19(6) yes
C28 . C29 C34 119.80(6) yes
C30 . C29 C34 117.99(6) yes
C29 . C30 C31 120.71(6) yes
C29 . C30 H301 119.7 no
C31 . C30 H301 119.6 no
C30 . C31 C32 120.55(7) yes
C30 . C31 H311 119.1 no
C32 . C31 H311 120.3 no
C31 . C32 C33 119.75(6) yes
C31 . C32 H321 119.7 no
C33 . C32 H321 120.6 no
C32 . C33 C34 119.83(7) yes
C32 . C33 H331 121.1 no
C34 . C33 H331 119.1 no
C33 . C34 C29 121.17(6) yes
C33 . C34 H341 118.9 no
C29 . C34 H341 119.9 no
N3 . C35 C36 120.46(6) yes
N3 . C35 C40 120.32(6) yes
C36 . C35 C40 119.21(6) yes
C35 . C36 C37 119.01(7) yes
C35 . C36 C44 122.41(6) yes
C37 . C36 C44 118.57(6) yes
C36 . C37 C38 121.62(7) yes
C36 . C37 H371 118.8 no
C38 . C37 H371 119.6 no
C37 . C38 C39 119.33(6) yes
C37 . C38 H381 120.2 no
C39 . C38 H381 120.5 no
C38 . C39 C40 121.62(7) yes
C38 . C39 H391 119.9 no
C40 . C39 H391 118.4 no
C35 . C40 C39 119.14(6) yes
C35 . C40 C41 122.06(6) yes
C39 . C40 C41 118.64(6) yes
C40 . C41 C42 113.54(6) yes
C40 . C41 C43 108.99(6) yes
C42 . C41 C43 109.53(7) yes
C40 . C41 H411 109.0 no
C42 . C41 H411 108.0 no
C43 . C41 H411 107.7 no
C41 . C42 H421 111.4 no
C41 . C42 H423 108.2 no
H421 . C42 H423 109.0 no
C41 . C42 H422 110.0 no
H421 . C42 H422 110.1 no
H423 . C42 H422 108.1 no
C41 . C43 H432 108.5 no
C41 . C43 H431 107.8 no
H432 . C43 H431 112.0 no
C41 . C43 H433 109.9 no
H432 . C43 H433 109.0 no
H431 . C43 H433 109.7 no
C36 . C44 C45 111.00(6) yes
C36 . C44 C46 112.95(6) yes
C45 . C44 C46 109.61(6) yes
C36 . C44 H441 107.8 no
C45 . C44 H441 107.2 no
C46 . C44 H441 108.1 no
C44 . C45 H452 108.4 no
C44 . C45 H453 109.4 no
H452 . C45 H453 109.5 no
C44 . C45 H451 110.6 no
H452 . C45 H451 108.9 no
H453 . C45 H451 110.0 no
C44 . C46 H461 109.3 no
C44 . C46 H463 109.1 no
H461 . C46 H463 109.7 no
C44 . C46 H462 109.2 no
H461 . C46 H462 110.2 no
H463 . C46 H462 109.3 no
Si1 . C47 H472 108.4 no
Si1 . C47 H471 109.7 no
H472 . C47 H471 109.2 no
Si1 . C47 H473 108.7 no
H472 . C47 H473 109.9 no
H471 . C47 H473 111.0 no
Si1 . C48 H483 108.9 no
Si1 . C48 H481 107.4 no
H483 . C48 H481 109.9 no
Si1 . C48 H482 110.0 no
H483 . C48 H482 110.8 no
H481 . C48 H482 109.7 no
Si1 . C49 H491 109.5 no
Si1 . C49 H492 108.7 no
H491 . C49 H492 108.4 no
Si1 . C49 H493 110.1 no
H491 . C49 H493 110.8 no
H492 . C49 H493 109.3 no
C51 . C50 H502 105.9 no
C51 . C50 H503 109.4 no
H502 . C50 H503 112.8 no
C51 . C50 H501 106.8 no
H502 . C50 H501 111.1 no
H503 . C50 H501 110.5 no
C50 . C51 C52 111.20(17) yes
C50 . C51 H511 108.0 no
C52 . C51 H511 110.1 no
C50 . C51 H512 109.4 no
C52 . C51 H512 109.3 no
H511 . C51 H512 108.7 no
C51 . C52 C53 114.1(2) yes
C51 . C52 H521 105.6 no
C53 . C52 H521 111.2 no
C51 . C52 H522 109.0 no
C53 . C52 H522 110.4 no
H521 . C52 H522 106.1 no
C52 . C53 C54 115.6(2) yes
C52 . C53 H531 111.1 no
C54 . C53 H531 104.4 no
C52 . C53 H532 111.5 no
C54 . C53 H532 106.6 no
H531 . C53 H532 107.1 no
C53 . C54 C55 112.33(17) yes
C53 . C54 H542 108.7 no
C55 . C54 H542 111.0 no
C53 . C54 H541 108.1 no
C55 . C54 H541 105.6 no
H542 . C54 H541 111.1 no
C54 . C55 H552 107.9 no
C54 . C55 H551 110.1 no
H552 . C55 H551 110.8 no
C54 . C55 H553 108.7 no
H552 . C55 H553 110.1 no
H551 . C55 H553 109.2 no
C57 . C56 H561 105.4 no
C57 . C56 H562 111.1 no
H561 . C56 H562 109.5 no
C57 . C56 H563 111.9 no
H561 . C56 H563 109.5 no
H562 . C56 H563 109.5 no
C56 . C57 H571 109.7 no
C56 . C57 H572 109.0 no
H571 . C57 H572 109.5 no
C56 . C57 C58 110.5(8) yes
H571 . C57 C58 108.2 no
H572 . C57 C58 110.0 no
C61 . C60 C59 92.8(8) yes
C61 . C60 H601 114.1 no
C59 . C60 H601 112.3 no
C61 . C60 H602 112.9 no
C59 . C60 H602 114.7 no
H601 . C60 H602 109.5 no
C62 . C63 C64 99.9(8) yes
C62 . C63 H631 111.1 no
C64 . C63 H631 110.7 no
C62 . C63 H632 112.6 no
C64 . C63 H632 112.9 no
H631 . C63 H632 109.5 no
C63 . C62 C61 112.3(9) yes
C63 . C62 H621 109.7 no
C61 . C62 H621 109.0 no
C63 . C62 H622 108.7 no
C61 . C62 H622 107.6 no
H621 . C62 H622 109.5 no
C63 . C64 H641 108.8 no
C63 . C64 H642 110.9 no
H641 . C64 H642 109.5 no
C63 . C64 H643 108.7 no
H641 . C64 H643 109.5 no
H642 . C64 H643 109.5 no
C62 . C61 C60 106.1(9) yes
C62 . C61 H611 110.0 no
C60 . C61 H611 109.8 no
C62 . C61 H612 111.5 no
C60 . C61 H612 109.8 no
H611 . C61 H612 109.5 no
C60 . C59 H591 112.1 no
C60 . C59 H592 109.3 no
H591 . C59 H592 109.5 no
C60 . C59 H593 107.0 no
H591 . C59 H593 109.5 no
H592 . C59 H593 109.5 no
C58 2_677 C58 C57 109.4(7) yes
C58 2_677 C58 H581 112.2 no
C57 . C58 H581 108.4 no
C58 2_677 C58 H582 111.6 no
C57 . C58 H582 108.6 no
H581 . C58 H582 106.4 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 N3 . 2.0960(5) yes
Sn1 C28 . 2.2538(6) yes
N1 B1 . 1.4351(8) yes
N1 C1 . 1.4036(8) yes
N1 C3 . 1.4300(8) yes
N2 B1 . 1.4401(8) yes
N2 C2 . 1.3981(8) yes
N2 C15 . 1.4319(8) yes
N3 Si1 . 1.7524(5) yes
N3 C35 . 1.4405(8) yes
B1 C27 . 1.5524(9) yes
Si1 C47 . 1.8741(7) yes
Si1 C48 . 1.8648(7) yes
Si1 C49 . 1.8647(7) yes
C1 C2 . 1.3402(9) yes
C1 H11 . 0.937 no
C2 H21 . 0.935 no
C3 C4 . 1.4053(9) yes
C3 C8 . 1.4107(9) yes
C4 C5 . 1.3927(10) yes
C4 C9 . 1.5234(9) yes
C5 C6 . 1.3752(11) yes
C5 H51 . 0.955 no
C6 C7 . 1.3774(11) yes
C6 H61 . 0.939 no
C7 C8 . 1.3978(10) yes
C7 H71 . 0.945 no
C8 C12 . 1.5215(10) yes
C9 C10 . 1.5249(10) yes
C9 C11 . 1.5298(11) yes
C9 H91 . 0.981 no
C10 H103 . 0.965 no
C10 H101 . 0.970 no
C10 H102 . 0.982 no
C11 H111 . 0.962 no
C11 H112 . 0.975 no
C11 H113 . 0.972 no
C12 C13 . 1.5331(10) yes
C12 C14 . 1.5360(10) yes
C12 H121 . 0.980 no
C13 H132 . 0.973 no
C13 H131 . 0.968 no
C13 H133 . 0.968 no
C14 H143 . 0.973 no
C14 H141 . 0.977 no
C14 H142 . 0.971 no
C15 C16 . 1.3970(10) yes
C15 C20 . 1.4039(10) yes
C16 C17 . 1.3960(11) yes
C16 C21 . 1.5218(12) yes
C17 C18 . 1.3697(14) yes
C17 H171 . 0.948 no
C18 C19 . 1.3724(14) yes
C18 H181 . 0.951 no
C19 C20 . 1.4041(11) yes
C19 H191 . 0.963 no
C20 C24 . 1.5085(12) yes
C21 C22 . 1.5067(15) yes
C21 C23 . 1.5174(14) yes
C21 H211 . 0.993 no
C22 H222 . 0.977 no
C22 H221 . 0.976 no
C22 H223 . 0.974 no
C23 H233 . 0.970 no
C23 H231 . 0.964 no
C23 H232 . 0.970 no
C24 C25 . 1.5246(14) yes
C24 C26 . 1.5589(16) yes
C24 H241 . 0.977 no
C25 H251 . 0.953 no
C25 H253 . 0.970 no
C25 H252 . 0.976 no
C26 H262 . 0.963 no
C26 H261 . 0.970 no
C26 H263 . 0.997 no
C27 C28 . 1.3571(8) yes
C27 H271 . 0.952 no
C28 C29 . 1.4885(8) yes
C29 C30 . 1.3979(9) yes
C29 C34 . 1.3923(9) yes
C30 C31 . 1.3890(10) yes
C30 H301 . 0.949 no
C31 C32 . 1.3833(11) yes
C31 H311 . 0.954 no
C32 C33 . 1.3779(11) yes
C32 H321 . 0.948 no
C33 C34 . 1.3999(10) yes
C33 H331 . 0.958 no
C34 H341 . 0.949 no
C35 C36 . 1.4166(10) yes
C35 C40 . 1.4187(9) yes
C36 C37 . 1.3987(10) yes
C36 C44 . 1.5225(10) yes
C37 C38 . 1.3762(11) yes
C37 H371 . 0.948 no
C38 C39 . 1.3836(11) yes
C38 H381 . 0.947 no
C39 C40 . 1.3914(9) yes
C39 H391 . 0.959 no
C40 C41 . 1.5224(10) yes
C41 C42 . 1.5327(10) yes
C41 C43 . 1.5279(11) yes
C41 H411 . 0.993 no
C42 H421 . 0.965 no
C42 H423 . 0.979 no
C42 H422 . 0.960 no
C43 H432 . 0.970 no
C43 H431 . 0.958 no
C43 H433 . 0.979 no
C44 C45 . 1.5384(11) yes
C44 C46 . 1.5302(10) yes
C44 H441 . 0.993 no
C45 H452 . 0.981 no
C45 H453 . 0.971 no
C45 H451 . 0.975 no
C46 H461 . 0.967 no
C46 H463 . 0.974 no
C46 H462 . 0.968 no
C47 H472 . 0.966 no
C47 H471 . 0.967 no
C47 H473 . 0.969 no
C48 H483 . 0.979 no
C48 H481 . 0.965 no
C48 H482 . 0.972 no
C49 H491 . 0.965 no
C49 H492 . 0.971 no
C49 H493 . 0.958 no
C50 C51 . 1.514(3) yes
C50 H502 . 0.912 no
C50 H503 . 0.904 no
C50 H501 . 0.899 no
C51 C52 . 1.536(3) yes
C51 H511 . 0.939 no
C51 H512 . 0.943 no
C52 C53 . 1.518(3) yes
C52 H521 . 0.936 no
C52 H522 . 0.935 no
C53 C54 . 1.524(3) yes
C53 H531 . 0.922 no
C53 H532 . 0.926 no
C54 C55 . 1.517(2) yes
C54 H542 . 0.942 no
C54 H541 . 0.927 no
C55 H552 . 0.920 no
C55 H551 . 0.917 no
C55 H553 . 0.907 no
C56 C57 . 1.554(8) yes
C56 H561 . 0.950 no
C56 H562 . 0.950 no
C56 H563 . 0.950 no
C57 H571 . 0.950 no
C57 H572 . 0.950 no
C57 C58 . 1.557(8) yes
C60 C61 . 1.516(8) yes
C60 C59 . 1.529(9) yes
C60 H601 . 0.950 no
C60 H602 . 0.950 no
C63 C62 . 1.528(8) yes
C63 C64 . 1.543(9) yes
C63 H631 . 0.950 no
C63 H632 . 0.950 no
C62 C61 . 1.527(9) yes
C62 H621 . 0.950 no
C62 H622 . 0.950 no
C64 H641 . 0.950 no
C64 H642 . 0.950 no
C64 H643 . 0.950 no
C61 H611 . 0.950 no
C61 H612 . 0.950 no
C59 H591 . 0.950 no
C59 H592 . 0.950 no
C59 H593 . 0.950 no
H581 C58 . 0.993 no
H582 C58 . 0.944 no
C58 C58 2_677 1.538(5) yes
