#------------------------------------------------------------------------------
#$Date: 2019-11-25 19:17:12 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/14/4131416.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_4131416
loop_
_publ_author_name
'Wendel, Daniel'
'Porzelt, Amelie'
'Herz, Fabian A. D.'
'Sarkar, Debotra'
'Jandl, Christian'
'Inoue, Shigeyoshi'
'Rieger, Bernhard'
_publ_section_title
;
 From Si(II) to Si(IV) and Back: Reversible Intramolecular Carbon-Carbon
 Bond Activation by an Acyclic Iminosilylene.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8134
_journal_page_last               8137
_journal_paper_doi               10.1021/jacs.7b05136
_journal_volume                  139
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C54 H63 B F15 N3 Si5, 0.5(C6 H14)'
_chemical_formula_sum            'C57 H70 B F15 N3 Si5'
_chemical_formula_weight         1233.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 95.129(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8285(6)
_cell_length_b                   22.1079(9)
_cell_length_c                   21.9560(11)
_cell_measurement_reflns_used    9313
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.0498
_cell_measurement_theta_min      2.5157
_cell_volume                     6202.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            173455
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         11356
_refine_ls_number_restraints     852
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0396
_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)+(0.0268P)²+5.9810P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                9472
_reflns_number_total             11356
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja7b05136_si_002.cif
_cod_data_source_block           compound_3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4131416
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si Uani 0.54415(4) 0.76660(2) 0.69865(2) 1.000 0.0118(2) d . . .
Si2 Si Uani 0.52333(4) 0.85829(2) 0.64183(2) 1.000 0.0127(2) d . . .
Si3 Si Uani 0.49313(4) 0.83071(2) 0.53818(2) 1.000 0.0177(2) d . . .
Si4 Si Uani 0.38085(4) 0.92035(2) 0.66323(3) 1.000 0.0205(2) d . . .
Si5 Si Uani 0.68127(4) 0.91407(2) 0.64992(2) 1.000 0.0155(2) d . . .
F1 F Uani 0.3727(7) 0.7260(5) 0.6631(3) 0.72(2) 0.0180(12) d DUP A 1
F1A F Uani 0.3712(18) 0.7354(12) 0.6579(8) 0.28(2) 0.018(2) d DUP A 2
F2 F Uani 0.1921(7) 0.6660(5) 0.6439(3) 0.72(2) 0.0248(10) d DUP A 1
F2A F Uani 0.1992(19) 0.6696(14) 0.6318(6) 0.28(2) 0.024(2) d DUP A 2
F3 F Uani 0.0844(4) 0.6318(3) 0.7398(4) 0.72(2) 0.0267(9) d DUP A 1
F3A F Uani 0.0877(12) 0.6267(9) 0.7229(8) 0.28(2) 0.029(2) d DUP A 2
F4 F Uani 0.1541(4) 0.6672(3) 0.8550(3) 0.72(2) 0.0293(10) d DUP A 1
F4A F Uani 0.1546(11) 0.6523(8) 0.8418(6) 0.28(2) 0.031(2) d DUP A 2
F5 F Uani 0.3313(5) 0.7307(3) 0.8750(3) 0.72(2) 0.0201(9) d DUP A 1
F5A F Uani 0.3291(13) 0.7162(8) 0.8688(6) 0.28(2) 0.024(2) d DUP A 2
F6 F Uani 0.55319(9) 0.64215(5) 0.76400(5) 1.000 0.0208(4) d . . .
F7 F Uani 0.63981(10) 0.56323(5) 0.84499(5) 1.000 0.0272(4) d . . .
F8 F Uani 0.68029(9) 0.59610(6) 0.96499(5) 1.000 0.0292(4) d . . .
F9 F Uani 0.62338(9) 0.70841(6) 1.00063(5) 1.000 0.0273(4) d . . .
F10 F Uani 0.53839(9) 0.78662(5) 0.92187(5) 1.000 0.0236(4) d . . .
F11 F Uani 0.2996(2) 0.84145(16) 0.82836(17) 0.760(8) 0.0303(9) d DUP A 3
F11A F Uani 0.2824(7) 0.8294(5) 0.8142(6) 0.240(8) 0.0303(9) d DUP A 4
F12 F Uani 0.3345(4) 0.93851(14) 0.89712(15) 0.760(8) 0.0491(10) d DUP A 3
F12A F Uani 0.2890(8) 0.9296(5) 0.8807(5) 0.240(8) 0.046(2) d DUP A 4
F13 F Uani 0.5319(4) 0.98276(12) 0.92174(14) 0.760(8) 0.0574(12) d DUP A 3
F13A F Uani 0.4744(10) 0.9871(3) 0.9114(4) 0.240(8) 0.0501(19) d DUP A 4
F14 F Uani 0.6951(3) 0.92865(15) 0.87197(15) 0.760(8) 0.0428(9) d DUP A 3
F14A F Uani 0.6538(8) 0.9437(4) 0.8695(5) 0.240(8) 0.043(2) d DUP A 4
F15 F Uani 0.6603(3) 0.8317(3) 0.7985(3) 0.760(8) 0.0239(10) d DUP A 3
F15A F Uani 0.6500(9) 0.8403(9) 0.8069(12) 0.240(8) 0.030(2) d DUP A 4
N1 N Uani 0.61255(12) 0.71637(7) 0.66473(7) 1.000 0.0134(5) d . . .
N2 N Uani 0.61659(12) 0.60785(7) 0.64693(7) 1.000 0.0160(5) d . . .
N3 N Uani 0.76402(12) 0.65298(7) 0.67838(7) 1.000 0.0160(5) d . . .
C1 C Uani 0.65878(14) 0.66380(8) 0.66366(8) 1.000 0.0138(6) d . . .
C2 C Uani 0.69502(16) 0.56412(9) 0.65398(9) 1.000 0.0214(6) d . . .
C3 C Uani 0.78440(16) 0.59134(9) 0.67265(9) 1.000 0.0217(6) d . . .
C4 C Uani 0.51147(16) 0.59431(9) 0.62026(9) 1.000 0.0204(6) d . . .
C5 C Uani 0.48571(18) 0.60966(9) 0.55858(10) 1.000 0.0259(7) d . . .
C6 C Uani 0.38250(19) 0.59906(10) 0.53471(11) 1.000 0.0335(8) d . . .
C7 C Uani 0.31175(19) 0.57157(11) 0.56882(12) 1.000 0.0373(8) d . . .
C8 C Uani 0.34233(18) 0.55107(10) 0.62684(11) 1.000 0.0320(8) d . . .
C9 C Uani 0.44351(17) 0.56092(9) 0.65378(10) 1.000 0.0239(6) d . . .
C10 C Uani 0.5684(2) 0.62976(10) 0.51754(10) 1.000 0.0308(7) d . . .
C11 C Uani 0.6354(2) 0.57500(12) 0.50162(11) 1.000 0.0425(9) d . . .
C12 C Uani 0.5249(2) 0.65841(11) 0.45691(11) 1.000 0.0431(9) d . . .
C13 C Uani 0.47687(17) 0.52914(9) 0.71388(10) 1.000 0.0258(7) d . . .
C14 C Uani 0.40063(19) 0.53964(12) 0.76303(12) 1.000 0.0367(8) d . . .
C15 C Uani 0.4876(2) 0.46076(10) 0.70207(13) 1.000 0.0401(9) d . . .
C16 C Uani 0.84806(14) 0.69712(9) 0.68363(9) 1.000 0.0166(6) d . . .
C17 C Uani 0.90090(15) 0.70832(9) 0.63159(9) 1.000 0.0205(6) d . . .
C18 C Uani 0.98564(16) 0.74815(10) 0.63822(10) 1.000 0.0248(7) d . . .
C19 C Uani 1.01614(16) 0.77478(10) 0.69334(11) 1.000 0.0278(7) d . . .
C20 C Uani 0.96408(16) 0.76183(10) 0.74428(10) 1.000 0.0265(7) d . . .
C21 C Uani 0.87913(15) 0.72231(9) 0.74068(9) 1.000 0.0207(6) d . . .
C22 C Uani 0.87292(18) 0.67699(10) 0.57082(10) 1.000 0.0280(7) d . . .
C23 C Uani 0.9557(2) 0.62905(12) 0.55927(11) 1.000 0.0416(9) d . . .
C24 C Uani 0.86201(19) 0.72111(12) 0.51731(10) 1.000 0.0373(8) d . . .
C25 C Uani 0.82644(16) 0.70482(11) 0.79720(10) 1.000 0.0294(7) d . . .
C26 C Uani 0.84464(19) 0.75030(15) 0.84911(11) 1.000 0.0484(9) d . . .
C27 C Uani 0.86341(18) 0.64192(13) 0.81956(11) 1.000 0.0411(9) d . . .
C28 C Uani 0.46438(19) 0.89667(10) 0.48524(10) 1.000 0.0299(7) d . . .
C29 C Uani 0.37815(17) 0.77846(10) 0.52885(10) 1.000 0.0270(7) d . . .
C30 C Uani 0.61571(17) 0.79573(10) 0.51507(10) 1.000 0.0262(7) d . . .
C31 C Uani 0.41533(19) 0.97580(10) 0.72644(11) 1.000 0.0310(7) d . . .
C32 C Uani 0.26420(17) 0.87361(10) 0.67841(12) 1.000 0.0316(7) d . . .
C33 C Uani 0.33873(19) 0.96890(11) 0.59544(11) 1.000 0.0343(8) d . . .
C34 C Uani 0.67630(17) 0.96784(10) 0.58407(10) 1.000 0.0266(7) d . . .
C35 C Uani 0.7032(2) 0.95948(11) 0.72164(10) 1.000 0.0345(8) d . . .
C36 C Uani 0.79557(17) 0.86272(10) 0.64699(12) 1.000 0.0327(8) d . . .
C37 C Uani 0.3632(9) 0.7298(8) 0.7705(3) 0.72(2) 0.0160(9) d DUP A 1
C37A C Uani 0.361(2) 0.727(2) 0.7650(7) 0.28(2) 0.0165(12) d DUP A 2
C38 C Uani 0.3203(8) 0.7123(7) 0.7132(3) 0.72(2) 0.0164(8) d DUP A 1
C38A C Uani 0.322(2) 0.7128(18) 0.7061(7) 0.28(2) 0.0165(12) d DUP A 2
C39 C Uani 0.2279(6) 0.6804(4) 0.7012(3) 0.72(2) 0.0180(9) d DUP A 1
C39A C Uani 0.2320(16) 0.6799(12) 0.6904(6) 0.28(2) 0.0179(12) d DUP A 2
C40 C Uani 0.1734(4) 0.6640(3) 0.7496(3) 0.72(2) 0.0203(9) d DUP A 1
C40A C Uani 0.1760(12) 0.6588(9) 0.7364(6) 0.28(2) 0.0199(11) d DUP A 2
C41 C Uani 0.2096(4) 0.6816(3) 0.8078(3) 0.72(2) 0.0204(10) d DUP A 1
C41A C Uani 0.2110(11) 0.6707(8) 0.7963(6) 0.28(2) 0.0202(14) d DUP A 2
C42 C Uani 0.3013(4) 0.7138(3) 0.8171(3) 0.72(2) 0.0180(10) d DUP A 1
C42A C Uani 0.3005(12) 0.7044(9) 0.8095(6) 0.28(2) 0.0187(14) d DUP A 2
C43 C Uani 0.54184(14) 0.71903(8) 0.83665(9) 1.000 0.0140(6) d . . .
C44 C Uani 0.57052(15) 0.66059(9) 0.82259(9) 1.000 0.0155(6) d . . .
C45 C Uani 0.61526(15) 0.61904(9) 0.86363(9) 1.000 0.0190(6) d . . .
C46 C Uani 0.63531(15) 0.63523(9) 0.92391(9) 1.000 0.0209(6) d . . .
C47 C Uani 0.60799(15) 0.69237(9) 0.94136(9) 1.000 0.0192(6) d . . .
C48 C Uani 0.56321(15) 0.73233(9) 0.89852(9) 1.000 0.0170(6) d . . .
C49 C Uani 0.4794(3) 0.8312(4) 0.8099(6) 0.760(8) 0.0202(8) d DUP A 3
C49A C Uani 0.4680(10) 0.8281(12) 0.809(2) 0.240(8) 0.0235(12) d DUP A 4
C50 C Uani 0.3996(3) 0.8615(2) 0.8362(2) 0.760(8) 0.0258(9) d DUP A 3
C50A C Uani 0.3779(8) 0.8545(6) 0.8281(9) 0.240(8) 0.0270(12) d DUP A 4
C51 C Uani 0.4163(4) 0.91209(16) 0.87319(18) 0.760(8) 0.0330(9) d DUP A 3
C51A C Uani 0.3792(8) 0.9071(5) 0.8627(6) 0.240(8) 0.0319(12) d DUP A 4
C52 C Uani 0.5153(4) 0.93413(15) 0.88552(17) 0.760(8) 0.0357(9) d DUP A 3
C52A C Uani 0.4713(9) 0.9367(5) 0.8771(6) 0.240(8) 0.0347(12) d DUP A 4
C53 C Uani 0.5972(4) 0.90754(16) 0.85935(18) 0.760(8) 0.0310(9) d DUP A 3
C53A C Uani 0.5618(8) 0.9158(5) 0.8555(6) 0.240(8) 0.0319(12) d DUP A 4
C54 C Uani 0.5769(3) 0.8578(2) 0.8220(3) 0.760(8) 0.0241(8) d DUP A 3
C54A C Uani 0.5571(8) 0.8632(7) 0.8210(10) 0.240(8) 0.0266(12) d DUP A 4
B1 B Uani 0.47773(17) 0.76109(10) 0.78334(10) 1.000 0.0150(6) d . . .
C55 C Uani 0.64507(19) 0.38954(11) 1.04810(13) 1.000 0.0399(9) d . . .
C56 C Uani 0.57419(18) 0.42299(10) 1.00009(11) 1.000 0.0323(8) d . . .
C57 C Uani 0.53618(17) 0.48295(10) 1.02333(11) 1.000 0.0287(7) d . . .
H2 H Uiso 0.68600 0.52200 0.64670 1.000 0.0260 c RU . .
H3 H Uiso 0.85050 0.57220 0.68070 1.000 0.0260 c RU . .
H6 H Uiso 0.36110 0.61120 0.49400 1.000 0.0400 c RU . .
H7 H Uiso 0.24120 0.56660 0.55230 1.000 0.0450 c RU . .
H8 H Uiso 0.29360 0.52980 0.64900 1.000 0.0380 c RU . .
H10 H Uiso 0.61510 0.65990 0.54040 1.000 0.0370 c RU . .
H11A H Uiso 0.59050 0.54460 0.48000 1.000 0.0640 c RU . .
H11B H Uiso 0.66920 0.55740 0.53930 1.000 0.0640 c RU . .
H11C H Uiso 0.68900 0.58820 0.47540 1.000 0.0640 c RU . .
H12A H Uiso 0.58280 0.67420 0.43540 1.000 0.0650 c RU . .
H12B H Uiso 0.47730 0.69150 0.46510 1.000 0.0650 c RU . .
H12C H Uiso 0.48680 0.62780 0.43150 1.000 0.0650 c RU . .
H13 H Uiso 0.54710 0.54510 0.72970 1.000 0.0310 c RU . .
H14A H Uiso 0.38980 0.58320 0.76810 1.000 0.0550 c RU . .
H14B H Uiso 0.43000 0.52230 0.80190 1.000 0.0550 c RU . .
H14C H Uiso 0.33350 0.52020 0.75040 1.000 0.0550 c RU . .
H15A H Uiso 0.41990 0.44450 0.68540 1.000 0.0600 c RU . .
H15B H Uiso 0.51000 0.44020 0.74060 1.000 0.0600 c RU . .
H15C H Uiso 0.53970 0.45410 0.67270 1.000 0.0600 c RU . .
H18 H Uiso 1.02290 0.75700 0.60380 1.000 0.0300 c RU . .
H19 H Uiso 1.07330 0.80230 0.69660 1.000 0.0330 c RU . .
H20 H Uiso 0.98660 0.78020 0.78230 1.000 0.0320 c RU . .
H22 H Uiso 0.80430 0.65600 0.57290 1.000 0.0340 c RU . .
H23A H Uiso 0.93220 0.60560 0.52270 1.000 0.0620 c RU . .
H23B H Uiso 0.96560 0.60190 0.59460 1.000 0.0620 c RU . .
H23C H Uiso 1.02210 0.64910 0.55310 1.000 0.0620 c RU . .
H24A H Uiso 0.93000 0.73990 0.51250 1.000 0.0560 c RU . .
H24B H Uiso 0.81100 0.75250 0.52520 1.000 0.0560 c RU . .
H24C H Uiso 0.83810 0.69930 0.47980 1.000 0.0560 c RU . .
H25 H Uiso 0.74940 0.70260 0.78560 1.000 0.0350 c RU . .
H26A H Uiso 0.83010 0.79120 0.83330 1.000 0.0730 c RU . .
H26B H Uiso 0.91760 0.74790 0.86650 1.000 0.0730 c RU . .
H26C H Uiso 0.79800 0.74110 0.88090 1.000 0.0730 c RU . .
H27A H Uiso 0.84240 0.61180 0.78810 1.000 0.0620 c RU . .
H27B H Uiso 0.83160 0.63200 0.85730 1.000 0.0620 c RU . .
H27C H Uiso 0.93980 0.64190 0.82750 1.000 0.0620 c RU . .
H28A H Uiso 0.48740 0.88720 0.44490 1.000 0.0450 c RU . .
H28B H Uiso 0.50180 0.93250 0.50190 1.000 0.0450 c RU . .
H28C H Uiso 0.38900 0.90470 0.48130 1.000 0.0450 c RU . .
H29A H Uiso 0.35930 0.77100 0.48520 1.000 0.0400 c RU . .
H29B H Uiso 0.31870 0.79690 0.54700 1.000 0.0400 c RU . .
H29C H Uiso 0.39620 0.74010 0.54950 1.000 0.0400 c RU . .
H30A H Uiso 0.60330 0.77970 0.47340 1.000 0.0390 c RU . .
H30B H Uiso 0.63720 0.76280 0.54330 1.000 0.0390 c RU . .
H30C H Uiso 0.67110 0.82630 0.51630 1.000 0.0390 c RU . .
H31A H Uiso 0.45480 1.00950 0.71080 1.000 0.0460 c RU . .
H31B H Uiso 0.45810 0.95570 0.75970 1.000 0.0460 c RU . .
H31C H Uiso 0.35110 0.99120 0.74190 1.000 0.0460 c RU . .
H32A H Uiso 0.24110 0.85020 0.64180 1.000 0.0470 c RU . .
H32B H Uiso 0.20740 0.90020 0.68880 1.000 0.0470 c RU . .
H32C H Uiso 0.28310 0.84600 0.71250 1.000 0.0470 c RU . .
H33A H Uiso 0.39920 0.99130 0.58290 1.000 0.0510 c RU . .
H33B H Uiso 0.28510 0.99750 0.60640 1.000 0.0510 c RU . .
H33C H Uiso 0.30990 0.94330 0.56160 1.000 0.0510 c RU . .
H34A H Uiso 0.67150 0.94500 0.54570 1.000 0.0400 c RU . .
H34B H Uiso 0.73990 0.99260 0.58710 1.000 0.0400 c RU . .
H34C H Uiso 0.61490 0.99410 0.58500 1.000 0.0400 c RU . .
H35A H Uiso 0.76200 0.98720 0.71840 1.000 0.0520 c RU . .
H35B H Uiso 0.71900 0.93230 0.75650 1.000 0.0520 c RU . .
H35C H Uiso 0.64000 0.98280 0.72770 1.000 0.0520 c RU . .
H36A H Uiso 0.78970 0.84080 0.60810 1.000 0.0490 c RU . .
H36B H Uiso 0.79700 0.83380 0.68090 1.000 0.0490 c RU . .
H36C H Uiso 0.86020 0.88660 0.65050 1.000 0.0490 c RU . .
H55A H Uiso 0.66330 0.34990 1.03210 1.000 0.0600 c RU . .
H55B H Uiso 0.60850 0.38410 1.08500 1.000 0.0600 c RU . .
H55C H Uiso 0.70900 0.41310 1.05810 1.000 0.0600 c RU . .
H56A H Uiso 0.61280 0.43030 0.96370 1.000 0.0390 c RU . .
H56B H Uiso 0.51300 0.39730 0.98730 1.000 0.0390 c RU . .
H57A H Uiso 0.59760 0.50870 1.03570 1.000 0.0340 c RU . .
H57B H Uiso 0.49880 0.47550 1.06020 1.000 0.0340 c RU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 ' 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
Si2 Si1 N1 112.26(6) . . yes
Si2 Si1 B1 118.28(6) . . yes
N1 Si1 B1 129.45(8) . . yes
Si1 Si2 Si3 106.67(2) . . yes
Si1 Si2 Si4 116.22(3) . . yes
Si1 Si2 Si5 110.43(3) . . yes
Si3 Si2 Si4 106.19(3) . . yes
Si3 Si2 Si5 105.87(2) . . yes
Si4 Si2 Si5 110.77(2) . . yes
Si2 Si3 C28 113.76(7) . . yes
Si2 Si3 C29 109.02(7) . . yes
Si2 Si3 C30 107.51(7) . . yes
C28 Si3 C29 107.58(10) . . yes
C28 Si3 C30 106.09(10) . . yes
C29 Si3 C30 112.98(10) . . yes
Si2 Si4 C31 113.01(8) . . yes
Si2 Si4 C32 111.05(7) . . yes
Si2 Si4 C33 110.32(8) . . yes
C31 Si4 C32 111.62(11) . . yes
C31 Si4 C33 104.21(10) . . yes
C32 Si4 C33 106.20(11) . . yes
Si2 Si5 C34 107.69(7) . . yes
Si2 Si5 C35 114.02(8) . . yes
Si2 Si5 C36 110.60(7) . . yes
C34 Si5 C35 107.61(10) . . yes
C34 Si5 C36 109.51(11) . . yes
C35 Si5 C36 107.31(11) . . yes
Si1 N1 C1 151.10(14) . . yes
C1 N2 C2 109.18(15) . . yes
C1 N2 C4 128.10(16) . . yes
C2 N2 C4 122.46(16) . . yes
C1 N3 C3 109.59(15) . . yes
C1 N3 C16 127.31(15) . . yes
C3 N3 C16 121.34(16) . . yes
N1 C1 N2 129.17(17) . . yes
N1 C1 N3 125.88(16) . . yes
N2 C1 N3 104.94(15) . . yes
N2 C2 C3 108.36(17) . . yes
N3 C3 C2 107.88(18) . . yes
N2 C4 C5 117.92(18) . . yes
N2 C4 C9 119.73(17) . . yes
C5 C4 C9 121.97(19) . . no
C4 C5 C6 117.0(2) . . no
C4 C5 C10 121.7(2) . . no
C6 C5 C10 121.0(2) . . no
C5 C6 C7 121.4(2) . . no
C6 C7 C8 120.3(2) . . no
C7 C8 C9 121.3(2) . . no
C4 C9 C8 117.3(2) . . no
C4 C9 C13 123.98(19) . . no
C8 C9 C13 118.33(19) . . no
C5 C10 C11 109.74(18) . . no
C5 C10 C12 114.6(2) . . no
C11 C10 C12 107.12(18) . . no
C9 C13 C14 113.05(18) . . no
C9 C13 C15 109.22(18) . . no
C14 C13 C15 109.76(19) . . no
N3 C16 C17 117.65(17) . . yes
N3 C16 C21 119.35(17) . . yes
C17 C16 C21 122.74(18) . . no
C16 C17 C18 117.07(18) . . no
C16 C17 C22 122.85(18) . . no
C18 C17 C22 120.01(18) . . no
C17 C18 C19 121.4(2) . . no
C18 C19 C20 120.3(2) . . no
C19 C20 C21 121.0(2) . . no
C16 C21 C20 117.40(18) . . no
C16 C21 C25 121.37(18) . . no
C20 C21 C25 121.16(18) . . no
C17 C22 C23 110.31(18) . . no
C17 C22 C24 112.58(18) . . no
C23 C22 C24 109.35(19) . . no
C21 C25 C26 113.26(19) . . no
C21 C25 C27 110.20(18) . . no
C26 C25 C27 109.7(2) . . no
C38 C37 C42 113.0(10) . . no
C38 C37 B1 123.9(8) . . yes
C42 C37 B1 123.1(6) . . yes
C38A C37A C42A 113(3) . . no
C42A C37A B1 122.0(13) . . yes
C38A C37A B1 124.3(19) . . yes
C37 C38 C39 125.5(9) . . no
F1 C38 C37 118.9(10) . . yes
F1 C38 C39 115.6(7) . . yes
C37A C38A C39A 125(2) . . no
F1A C38A C39A 115.5(16) . . yes
F1A C38A C37A 119(3) . . yes
C38 C39 C40 118.3(6) . . no
F2 C39 C38 121.1(7) . . yes
F2 C39 C40 120.6(8) . . yes
C38A C39A C40A 118.4(14) . . no
F2A C39A C38A 120.9(19) . . yes
F2A C39A C40A 121(2) . . yes
C39 C40 C41 119.4(6) . . no
F3 C40 C39 120.0(7) . . yes
F3 C40 C41 120.6(6) . . yes
F3A C40A C41A 120.5(15) . . yes
C39A C40A C41A 119.4(16) . . no
F3A C40A C39A 120.2(15) . . yes
C40 C41 C42 119.8(6) . . no
F4 C41 C40 119.3(5) . . yes
F4 C41 C42 120.8(6) . . yes
F4A C41A C42A 120.0(13) . . yes
C40A C41A C42A 119.9(13) . . no
F4A C41A C40A 120.0(14) . . yes
F5 C42 C41 116.9(6) . . yes
F5 C42 C37 119.2(7) . . yes
C37 C42 C41 123.9(7) . . no
C37A C42A C41A 123.5(15) . . no
F5A C42A C41A 117.3(14) . . yes
F5A C42A C37A 119.2(18) . . yes
C48 C43 B1 127.82(17) . . yes
C44 C43 C48 112.40(17) . . no
C44 C43 B1 119.43(17) . . yes
F6 C44 C43 118.03(17) . . yes
F6 C44 C45 116.51(17) . . yes
C43 C44 C45 125.46(19) . . no
F7 C45 C44 120.54(17) . . yes
F7 C45 C46 120.22(17) . . yes
C44 C45 C46 119.25(18) . . no
F8 C46 C47 120.66(17) . . yes
F8 C46 C45 120.79(18) . . yes
C45 C46 C47 118.54(18) . . no
F9 C47 C46 119.51(17) . . yes
F9 C47 C48 120.48(18) . . yes
C46 C47 C48 120.01(18) . . no
C43 C48 C47 124.34(18) . . no
F10 C48 C47 114.05(17) . . yes
F10 C48 C43 121.59(17) . . yes
C50 C49 C54 113.6(8) . . no
C50 C49 B1 127.6(4) . . yes
C54 C49 B1 116.6(5) . . yes
C50A C49A B1 126.1(15) . . yes
C54A C49A B1 119.9(14) . . yes
C50A C49A C54A 114(2) . . no
F11 C50 C49 120.9(5) . . yes
C49 C50 C51 123.4(5) . . no
F11 C50 C51 115.7(4) . . yes
F11A C50A C51A 115.6(11) . . yes
F11A C50A C49A 121.3(17) . . yes
C49A C50A C51A 123.1(15) . . no
F12 C51 C50 119.5(4) . . yes
F12 C51 C52 120.7(4) . . yes
C50 C51 C52 119.8(4) . . no
F12A C51A C50A 120.0(10) . . yes
F12A C51A C52A 120.2(11) . . yes
C50A C51A C52A 119.8(10) . . no
F13 C52 C51 119.9(4) . . yes
F13 C52 C53 120.2(5) . . yes
C51 C52 C53 119.8(4) . . no
F13A C52A C51A 120.7(11) . . yes
C51A C52A C53A 120.0(11) . . no
F13A C52A C53A 119.3(11) . . yes
F14 C53 C54 121.4(4) . . yes
F14 C53 C52 120.0(4) . . yes
C52 C53 C54 118.6(4) . . no
F14A C53A C52A 121.3(11) . . yes
C52A C53A C54A 118.3(10) . . no
F14A C53A C54A 120.3(10) . . yes
F15 C54 C53 116.8(4) . . yes
F15 C54 C49 118.4(6) . . yes
C49 C54 C53 124.8(6) . . no
F15A C54A C49A 118.3(18) . . yes
C49A C54A C53A 124.6(16) . . no
F15A C54A C53A 116.2(13) . . yes
Si1 B1 C43 116.10(13) . . yes
Si1 B1 C37 107.5(3) . . yes
C37A B1 C43 106.9(12) . . yes
C43 B1 C49A 108.8(14) . . yes
Si1 B1 C49 105.2(4) . . yes
Si1 B1 C37A 103.5(6) . . yes
Si1 B1 C49A 107.9(13) . . yes
C37 B1 C43 105.5(5) . . yes
C43 B1 C49 106.7(4) . . yes
N2 C2 H2 126.00 . . no
C3 C2 H2 126.00 . . no
N3 C3 H3 126.00 . . no
C2 C3 H3 126.00 . . no
C5 C6 H6 119.00 . . no
C7 C6 H6 119.00 . . no
C6 C7 H7 120.00 . . no
C8 C7 H7 120.00 . . no
C7 C8 H8 119.00 . . no
C9 C8 H8 119.00 . . no
C5 C10 H10 108.00 . . no
C11 C10 H10 108.00 . . no
C12 C10 H10 108.00 . . no
C10 C11 H11A 109.00 . . no
C10 C11 H11B 110.00 . . no
C10 C11 H11C 110.00 . . no
H11A C11 H11B 109.00 . . no
H11A C11 H11C 109.00 . . no
H11B C11 H11C 109.00 . . no
C10 C12 H12A 109.00 . . no
C10 C12 H12B 109.00 . . no
C10 C12 H12C 109.00 . . no
H12A C12 H12B 110.00 . . no
H12A C12 H12C 109.00 . . no
H12B C12 H12C 109.00 . . no
C9 C13 H13 108.00 . . no
C14 C13 H13 108.00 . . no
C15 C13 H13 108.00 . . no
C13 C14 H14A 109.00 . . no
C13 C14 H14B 109.00 . . no
C13 C14 H14C 109.00 . . no
H14A C14 H14B 109.00 . . no
H14A C14 H14C 109.00 . . no
H14B C14 H14C 110.00 . . no
C13 C15 H15A 109.00 . . no
C13 C15 H15B 109.00 . . no
C13 C15 H15C 110.00 . . no
H15A C15 H15B 109.00 . . no
H15A C15 H15C 109.00 . . no
H15B C15 H15C 109.00 . . no
C17 C18 H18 119.00 . . no
C19 C18 H18 119.00 . . no
C18 C19 H19 120.00 . . no
C20 C19 H19 120.00 . . no
C19 C20 H20 119.00 . . no
C21 C20 H20 120.00 . . no
C17 C22 H22 108.00 . . no
C23 C22 H22 108.00 . . no
C24 C22 H22 108.00 . . no
C22 C23 H23A 109.00 . . no
C22 C23 H23B 110.00 . . no
C22 C23 H23C 109.00 . . no
H23A C23 H23B 109.00 . . no
H23A C23 H23C 109.00 . . no
H23B C23 H23C 109.00 . . no
C22 C24 H24A 109.00 . . no
C22 C24 H24B 110.00 . . no
C22 C24 H24C 109.00 . . no
H24A C24 H24B 109.00 . . no
H24A C24 H24C 109.00 . . no
H24B C24 H24C 109.00 . . no
C21 C25 H25 108.00 . . no
C26 C25 H25 108.00 . . no
C27 C25 H25 108.00 . . no
C25 C26 H26A 109.00 . . no
C25 C26 H26B 109.00 . . no
C25 C26 H26C 109.00 . . no
H26A C26 H26B 109.00 . . no
H26A C26 H26C 110.00 . . no
H26B C26 H26C 109.00 . . no
C25 C27 H27A 109.00 . . no
C25 C27 H27B 109.00 . . no
C25 C27 H27C 109.00 . . no
H27A C27 H27B 110.00 . . no
H27A C27 H27C 109.00 . . no
H27B C27 H27C 110.00 . . no
Si3 C28 H28A 110.00 . . no
Si3 C28 H28B 109.00 . . no
Si3 C28 H28C 109.00 . . no
H28A C28 H28B 109.00 . . no
H28A C28 H28C 109.00 . . no
H28B C28 H28C 109.00 . . no
Si3 C29 H29A 110.00 . . no
Si3 C29 H29B 109.00 . . no
Si3 C29 H29C 109.00 . . no
H29A C29 H29B 110.00 . . no
H29A C29 H29C 110.00 . . no
H29B C29 H29C 109.00 . . no
Si3 C30 H30A 109.00 . . no
Si3 C30 H30B 109.00 . . no
Si3 C30 H30C 110.00 . . no
H30A C30 H30B 110.00 . . no
H30A C30 H30C 109.00 . . no
H30B C30 H30C 109.00 . . no
Si4 C31 H31A 109.00 . . no
Si4 C31 H31B 110.00 . . no
Si4 C31 H31C 109.00 . . no
H31A C31 H31B 109.00 . . no
H31A C31 H31C 110.00 . . no
H31B C31 H31C 109.00 . . no
Si4 C32 H32A 109.00 . . no
Si4 C32 H32B 109.00 . . no
Si4 C32 H32C 109.00 . . no
H32A C32 H32B 109.00 . . no
H32A C32 H32C 110.00 . . no
H32B C32 H32C 110.00 . . no
Si4 C33 H33A 109.00 . . no
Si4 C33 H33B 109.00 . . no
Si4 C33 H33C 109.00 . . no
H33A C33 H33B 109.00 . . no
H33A C33 H33C 109.00 . . no
H33B C33 H33C 109.00 . . no
Si5 C34 H34A 109.00 . . no
Si5 C34 H34B 109.00 . . no
Si5 C34 H34C 109.00 . . no
H34A C34 H34B 110.00 . . no
H34A C34 H34C 110.00 . . no
H34B C34 H34C 109.00 . . no
Si5 C35 H35A 110.00 . . no
Si5 C35 H35B 110.00 . . no
Si5 C35 H35C 109.00 . . no
H35A C35 H35B 109.00 . . no
H35A C35 H35C 109.00 . . no
H35B C35 H35C 109.00 . . no
Si5 C36 H36A 109.00 . . no
Si5 C36 H36B 109.00 . . no
Si5 C36 H36C 109.00 . . no
H36A C36 H36B 110.00 . . no
H36A C36 H36C 110.00 . . no
H36B C36 H36C 109.00 . . no
C55 C56 C57 112.5(2) . . no
C56 C57 C57 113.7(2) . 3_667 no
C56 C55 H55A 109.00 . . no
C56 C55 H55B 109.00 . . no
C56 C55 H55C 109.00 . . no
H55A C55 H55B 110.00 . . no
H55A C55 H55C 110.00 . . no
H55B C55 H55C 109.00 . . no
C55 C56 H56A 109.00 . . no
C55 C56 H56B 109.00 . . no
C57 C56 H56A 109.00 . . no
C57 C56 H56B 109.00 . . no
H56A C56 H56B 108.00 . . no
C56 C57 H57A 109.00 . . no
C56 C57 H57B 109.00 . . no
H57A C57 H57B 108.00 . . no
C57 C57 H57A 109.00 3_667 . no
C57 C57 H57B 109.00 3_667 . no
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
Si1 Si2 2.3827(6) . yes
Si1 N1 1.6354(16) . yes
Si1 B1 2.117(2) . yes
Si2 Si3 2.3544(6) . yes
Si2 Si4 2.3659(7) . yes
Si2 Si5 2.3650(7) . yes
Si3 C28 1.881(2) . yes
Si3 C29 1.870(2) . yes
Si3 C30 1.863(2) . yes
Si4 C31 1.875(2) . yes
Si4 C32 1.873(2) . yes
Si4 C33 1.875(2) . yes
Si5 C34 1.868(2) . yes
Si5 C35 1.868(2) . yes
Si5 C36 1.860(2) . yes
F1 C38 1.373(11) . yes
F1A C38A 1.37(3) . yes
F2 C39 1.339(10) . yes
F2A C39A 1.34(2) . yes
F3 C40 1.346(8) . yes
F3A C40A 1.35(2) . yes
F4 C41 1.347(9) . yes
F4A C41A 1.35(2) . yes
F5 C42 1.348(9) . yes
F5A C42A 1.346(19) . yes
F6 C44 1.349(2) . yes
F7 C45 1.346(2) . yes
F8 C46 1.342(2) . yes
F9 C47 1.346(2) . yes
F10 C48 1.354(2) . yes
F11 C50 1.354(5) . yes
F11A C50A 1.355(15) . yes
F12 C51 1.348(7) . yes
F12A C51A 1.351(15) . yes
F13 C52 1.343(4) . yes
F13A C52A 1.344(14) . yes
F14 C53 1.345(6) . yes
F14A C53A 1.343(15) . yes
F15 C54 1.357(7) . yes
F15A C54A 1.356(19) . yes
N1 C1 1.306(2) . yes
N2 C1 1.387(2) . yes
N2 C2 1.394(3) . yes
N2 C4 1.453(3) . yes
N3 C1 1.381(2) . yes
N3 C3 1.395(3) . yes
N3 C16 1.451(2) . yes
C2 C3 1.327(3) . no
C4 C5 1.407(3) . no
C4 C9 1.401(3) . no
C5 C6 1.400(3) . no
C5 C10 1.518(3) . no
C6 C7 1.370(3) . no
C7 C8 1.376(4) . no
C8 C9 1.395(3) . no
C9 C13 1.522(3) . no
C10 C11 1.543(4) . no
C10 C12 1.534(3) . no
C13 C14 1.537(3) . no
C13 C15 1.542(3) . no
C16 C17 1.402(3) . no
C16 C21 1.396(3) . no
C17 C18 1.396(3) . no
C17 C22 1.518(3) . no
C18 C19 1.371(3) . no
C19 C20 1.383(3) . no
C20 C21 1.394(3) . no
C21 C25 1.515(3) . no
C22 C23 1.537(3) . no
C22 C24 1.524(3) . no
C25 C26 1.522(4) . no
C25 C27 1.536(4) . no
C37 C38 1.383(12) . no
C37 C42 1.396(12) . no
C37 B1 1.626(13) . yes
C37A B1 1.69(3) . yes
C37A C38A 1.38(3) . no
C37A C42A 1.39(3) . no
C38 C39 1.384(14) . no
C38A C39A 1.38(4) . no
C39 C40 1.372(9) . no
C39A C40A 1.37(2) . no
C40 C41 1.376(9) . no
C40A C41A 1.377(19) . no
C41 C42 1.375(8) . no
C41A C42A 1.38(2) . no
C43 C48 1.393(3) . no
C43 C44 1.386(3) . no
C43 B1 1.655(3) . yes
C44 C45 1.376(3) . no
C45 C46 1.373(3) . no
C46 C47 1.375(3) . no
C47 C48 1.378(3) . no
C49 C50 1.391(9) . no
C49 C54 1.386(7) . no
C49 B1 1.656(10) . yes
C49A C54A 1.39(2) . no
C49A B1 1.59(3) . yes
C49A C50A 1.39(2) . no
C50 C51 1.388(6) . no
C50A C51A 1.388(19) . no
C51 C52 1.365(7) . no
C51A C52A 1.363(16) . no
C52 C53 1.374(7) . no
C52A C53A 1.373(16) . no
C53 C54 1.383(6) . no
C53A C54A 1.39(2) . no
C2 H2 0.9500 . no
C3 H3 0.9500 . no
C6 H6 0.9500 . no
C7 H7 0.9500 . no
C8 H8 0.9500 . no
C10 H10 1.0000 . no
C11 H11A 0.9800 . no
C11 H11B 0.9800 . no
C11 H11C 0.9800 . no
C12 H12A 0.9800 . no
C12 H12B 0.9800 . no
C12 H12C 0.9800 . no
C13 H13 1.0000 . no
C14 H14A 0.9800 . no
C14 H14B 0.9800 . no
C14 H14C 0.9800 . no
C15 H15A 0.9800 . no
C15 H15B 0.9800 . no
C15 H15C 0.9800 . no
C18 H18 0.9500 . no
C19 H19 0.9500 . no
C20 H20 0.9500 . no
C22 H22 1.0000 . no
C23 H23A 0.9800 . no
C23 H23B 0.9800 . no
C23 H23C 0.9800 . no
C24 H24A 0.9800 . no
C24 H24B 0.9800 . no
C24 H24C 0.9800 . no
C25 H25 1.0000 . no
C26 H26A 0.9800 . no
C26 H26B 0.9800 . no
C26 H26C 0.9800 . no
C27 H27A 0.9800 . no
C27 H27B 0.9800 . no
C27 H27C 0.9800 . no
C28 H28A 0.9800 . no
C28 H28B 0.9800 . no
C28 H28C 0.9800 . no
C29 H29A 0.9800 . no
C29 H29B 0.9800 . no
C29 H29C 0.9800 . no
C30 H30A 0.9800 . no
C30 H30B 0.9800 . no
C30 H30C 0.9800 . no
C31 H31A 0.9800 . no
C31 H31B 0.9800 . no
C31 H31C 0.9800 . no
C32 H32A 0.9800 . no
C32 H32B 0.9800 . no
C32 H32C 0.9800 . no
C33 H33A 0.9800 . no
C33 H33B 0.9800 . no
C33 H33C 0.9800 . no
C34 H34A 0.9800 . no
C34 H34B 0.9800 . no
C34 H34C 0.9800 . no
C35 H35A 0.9800 . no
C35 H35B 0.9800 . no
C35 H35C 0.9800 . no
C36 H36A 0.9800 . no
C36 H36B 0.9800 . no
C36 H36C 0.9800 . no
C55 C56 1.521(4) . no
C56 C57 1.517(3) . no
C57 C57 1.520(3) 3_667 no
C55 H55A 0.9800 . no
C55 H55B 0.9800 . no
C55 H55C 0.9800 . no
C56 H56A 0.9900 . no
C56 H56B 0.9900 . no
C57 H57A 0.9900 . no
C57 H57B 0.9900 . no
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Si1 Si2 Si3 40.31(7) . . no
N1 Si1 Si2 Si4 158.47(6) . . no
N1 Si1 Si2 Si5 -74.28(7) . . no
B1 Si1 Si2 Si3 -140.81(7) . . no
B1 Si1 Si2 Si4 -22.65(8) . . no
B1 Si1 Si2 Si5 104.60(7) . . no
Si2 Si1 N1 C1 175.5(3) . . no
B1 Si1 N1 C1 -3.2(3) . . no
Si2 Si1 B1 C37 94.9(6) . . no
Si2 Si1 B1 C43 -147.26(11) . . no
Si2 Si1 B1 C49 -29.6(3) . . no
N1 Si1 B1 C37 -86.5(6) . . no
N1 Si1 B1 C43 31.40(19) . . no
N1 Si1 B1 C49 149.1(3) . . no
Si1 Si2 Si3 C28 175.69(9) . . no
Si1 Si2 Si3 C29 55.64(8) . . no
Si1 Si2 Si3 C30 -67.16(8) . . no
Si4 Si2 Si3 C28 51.14(9) . . no
Si4 Si2 Si3 C29 -68.91(8) . . no
Si4 Si2 Si3 C30 168.29(7) . . no
Si5 Si2 Si3 C28 -66.67(9) . . no
Si5 Si2 Si3 C29 173.29(7) . . no
Si5 Si2 Si3 C30 50.49(8) . . no
Si1 Si2 Si4 C31 89.17(8) . . no
Si1 Si2 Si4 C32 -37.15(9) . . no
Si1 Si2 Si4 C33 -154.62(8) . . no
Si3 Si2 Si4 C31 -152.41(8) . . no
Si3 Si2 Si4 C32 81.27(9) . . no
Si3 Si2 Si4 C33 -36.20(9) . . no
Si5 Si2 Si4 C31 -37.91(9) . . no
Si5 Si2 Si4 C32 -164.23(9) . . no
Si5 Si2 Si4 C33 78.30(9) . . no
Si1 Si2 Si5 C34 159.24(7) . . no
Si1 Si2 Si5 C35 -81.42(9) . . no
Si1 Si2 Si5 C36 39.61(9) . . no
Si3 Si2 Si5 C34 44.15(8) . . no
Si3 Si2 Si5 C35 163.48(8) . . no
Si3 Si2 Si5 C36 -75.49(9) . . no
Si4 Si2 Si5 C34 -70.55(8) . . no
Si4 Si2 Si5 C35 48.78(9) . . no
Si4 Si2 Si5 C36 169.81(9) . . no
Si1 N1 C1 N2 84.0(3) . . no
Si1 N1 C1 N3 -97.5(3) . . no
C2 N2 C1 N1 -178.97(18) . . no
C2 N2 C1 N3 2.30(19) . . no
C4 N2 C1 N1 6.9(3) . . no
C4 N2 C1 N3 -171.88(17) . . no
C1 N2 C2 C3 -1.8(2) . . no
C4 N2 C2 C3 172.73(17) . . no
C1 N2 C4 C5 73.6(3) . . no
C1 N2 C4 C9 -113.4(2) . . no
C2 N2 C4 C5 -99.9(2) . . no
C2 N2 C4 C9 73.1(2) . . no
C3 N3 C1 N1 179.25(18) . . no
C3 N3 C1 N2 -1.96(19) . . no
C16 N3 C1 N1 -15.9(3) . . no
C16 N3 C1 N2 162.86(17) . . no
C1 N3 C3 C2 0.9(2) . . no
C16 N3 C3 C2 -165.00(17) . . no
C1 N3 C16 C17 -92.6(2) . . no
C1 N3 C16 C21 93.2(2) . . no
C3 N3 C16 C17 70.7(2) . . no
C3 N3 C16 C21 -103.6(2) . . no
N2 C2 C3 N3 0.6(2) . . no
N2 C4 C5 C6 -176.82(18) . . no
N2 C4 C5 C10 10.3(3) . . no
C9 C4 C5 C6 10.4(3) . . no
C9 C4 C5 C10 -162.6(2) . . no
N2 C4 C9 C8 177.78(18) . . no
N2 C4 C9 C13 -9.4(3) . . no
C5 C4 C9 C8 -9.5(3) . . no
C5 C4 C9 C13 163.3(2) . . no
C4 C5 C6 C7 -3.9(3) . . no
C10 C5 C6 C7 169.1(2) . . no
C4 C5 C10 C11 72.8(3) . . no
C4 C5 C10 C12 -166.61(19) . . no
C6 C5 C10 C11 -99.8(2) . . no
C6 C5 C10 C12 20.7(3) . . no
C5 C6 C7 C8 -3.1(4) . . no
C6 C7 C8 C9 4.0(4) . . no
C7 C8 C9 C4 2.2(3) . . no
C7 C8 C9 C13 -171.1(2) . . no
C4 C9 C13 C14 134.6(2) . . no
C4 C9 C13 C15 -102.9(2) . . no
C8 C9 C13 C14 -52.7(3) . . no
C8 C9 C13 C15 69.8(3) . . no
N3 C16 C17 C18 -176.25(17) . . no
N3 C16 C17 C22 0.7(3) . . no
C21 C16 C17 C18 -2.2(3) . . no
C21 C16 C17 C22 174.78(19) . . no
N3 C16 C21 C20 176.36(18) . . no
N3 C16 C21 C25 -0.4(3) . . no
C17 C16 C21 C20 2.4(3) . . no
C17 C16 C21 C25 -174.35(19) . . no
C16 C17 C18 C19 0.4(3) . . no
C22 C17 C18 C19 -176.7(2) . . no
C16 C17 C22 C23 -105.9(2) . . no
C16 C17 C22 C24 131.7(2) . . no
C18 C17 C22 C23 71.0(3) . . no
C18 C17 C22 C24 -51.5(3) . . no
C17 C18 C19 C20 1.1(3) . . no
C18 C19 C20 C21 -0.8(3) . . no
C19 C20 C21 C16 -0.9(3) . . no
C19 C20 C21 C25 175.9(2) . . no
C16 C21 C25 C26 -161.1(2) . . no
C16 C21 C25 C27 75.6(2) . . no
C20 C21 C25 C26 22.2(3) . . no
C20 C21 C25 C27 -101.0(2) . . no
C42 C37 C38 F1 179.2(12) . . no
C42 C37 C38 C39 -2(2) . . no
B1 C37 C38 F1 -5(2) . . no
B1 C37 C38 C39 173.4(11) . . no
C38 C37 C42 F5 -176.8(10) . . no
C38 C37 C42 C41 2.8(17) . . no
B1 C37 C42 F5 7.6(17) . . no
B1 C37 C42 C41 -172.8(8) . . no
C38 C37 B1 Si1 -1.4(16) . . no
C38 C37 B1 C43 -125.9(13) . . no
C38 C37 B1 C49 116.1(14) . . no
C42 C37 B1 Si1 173.7(11) . . no
C42 C37 B1 C43 49.2(14) . . no
C42 C37 B1 C49 -68.8(14) . . no
F1 C38 C39 F2 -1.9(17) . . no
F1 C38 C39 C40 178.3(9) . . no
C37 C38 C39 F2 179.3(13) . . no
C37 C38 C39 C40 -0.4(19) . . no
F2 C39 C40 F3 1.7(12) . . no
F2 C39 C40 C41 -177.2(8) . . no
C38 C39 C40 F3 -178.6(9) . . no
C38 C39 C40 C41 2.5(12) . . no
F3 C40 C41 F4 -1.2(10) . . no
F3 C40 C41 C42 179.2(6) . . no
C39 C40 C41 F4 177.8(7) . . no
C39 C40 C41 C42 -1.9(10) . . no
F4 C41 C42 F5 -1.0(10) . . no
F4 C41 C42 C37 179.4(10) . . no
C40 C41 C42 F5 178.7(6) . . no
C40 C41 C42 C37 -0.9(12) . . no
C48 C43 C44 F6 179.64(16) . . no
C48 C43 C44 C45 -0.1(3) . . no
B1 C43 C44 F6 6.0(3) . . no
B1 C43 C44 C45 -173.73(18) . . no
C44 C43 C48 F10 -178.18(17) . . no
C44 C43 C48 C47 0.1(3) . . no
B1 C43 C48 F10 -5.2(3) . . no
B1 C43 C48 C47 173.17(19) . . no
C44 C43 B1 Si1 -50.8(2) . . no
C44 C43 B1 C37 68.1(5) . . no
C44 C43 B1 C49 -167.7(3) . . no
C48 C43 B1 Si1 136.56(18) . . no
C48 C43 B1 C37 -104.5(5) . . no
C48 C43 B1 C49 19.7(3) . . no
F6 C44 C45 F7 0.1(3) . . no
F6 C44 C45 C46 179.68(17) . . no
C43 C44 C45 F7 179.79(18) . . no
C43 C44 C45 C46 -0.6(3) . . no
F7 C45 C46 F8 0.6(3) . . no
F7 C45 C46 C47 -179.22(17) . . no
C44 C45 C46 F8 -179.02(17) . . no
C44 C45 C46 C47 1.2(3) . . no
F8 C46 C47 F9 -2.3(3) . . no
F8 C46 C47 C48 179.09(17) . . no
C45 C46 C47 F9 177.54(17) . . no
C45 C46 C47 C48 -1.1(3) . . no
F9 C47 C48 F10 0.2(3) . . no
F9 C47 C48 C43 -178.20(17) . . no
C46 C47 C48 F10 178.89(17) . . no
C46 C47 C48 C43 0.5(3) . . no
C54 C49 C50 F11 179.6(6) . . no
C54 C49 C50 C51 -2.6(12) . . no
B1 C49 C50 F11 -17.9(13) . . no
B1 C49 C50 C51 160.0(7) . . no
C50 C49 C54 F15 179.9(7) . . no
C50 C49 C54 C53 3.7(13) . . no
B1 C49 C54 F15 15.3(12) . . no
B1 C49 C54 C53 -160.9(6) . . no
C50 C49 B1 Si1 135.6(9) . . no
C50 C49 B1 C37 16.8(13) . . no
C50 C49 B1 C43 -100.6(9) . . no
C54 C49 B1 Si1 -62.4(9) . . no
C54 C49 B1 C37 178.9(7) . . no
C54 C49 B1 C43 61.5(9) . . no
F11 C50 C51 F12 -1.7(6) . . no
F11 C50 C51 C52 177.6(4) . . no
C49 C50 C51 F12 -179.6(7) . . no
C49 C50 C51 C52 -0.4(8) . . no
F12 C51 C52 F13 -0.2(6) . . no
F12 C51 C52 C53 -178.3(4) . . no
C50 C51 C52 F13 -179.4(4) . . no
C50 C51 C52 C53 2.5(6) . . no
F13 C52 C53 F14 2.8(6) . . no
F13 C52 C53 C54 -179.6(4) . . no
C51 C52 C53 F14 -179.2(4) . . no
C51 C52 C53 C54 -1.5(6) . . no
F14 C53 C54 F15 -0.4(7) . . no
F14 C53 C54 C49 175.9(7) . . no
C52 C53 C54 F15 -178.1(5) . . no
C52 C53 C54 C49 -1.8(9) . . no
C55 C56 C57 C57 -179.14(19) . 3_667 no
C56 C57 C57 C56 180.00(18) 3_667 3_667 no
