#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:00:35 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704241.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_7704241
loop_
_publ_author_name
'Reiter, Dominik'
'Frisch, Philipp'
'Wendel, Daniel'
'Hörmann, Fabian M'
'Inoue, Shigeyoshi'
_publ_section_title
;
 Oxidation reactions of a versatile, two-coordinate, acyclic
 iminosiloxysilylene.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7060
_journal_page_last               7068
_journal_paper_doi               10.1039/d0dt01522a
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C57 H63 B F15 N3 O Si2, C7 H8'
_chemical_formula_sum            'C64 H71 B F15 N3 O Si2'
_chemical_formula_weight         1250.23
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      170
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-02-12 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   21.6490(15)
_cell_length_b                   21.6490(15)
_cell_length_c                   24.0739(18)
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.4249
_cell_measurement_theta_min      2.3311
_cell_volume                     9771.3(12)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0715
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            482120
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.7224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.184
_platon_squeeze_details
;
The unit cell contains 5 disordered molecules of toluene/hexane which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.045(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         12388
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0513P)²+4.9609P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                12202
_reflns_number_total             12388
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d0dt01522a2.cif
_cod_data_source_block           Compound_12a
_cod_depositor_comments
'Adding full bibliography for 7704240--7704246.cif.'
_cod_original_cell_volume        9771.3(18)
_cod_database_code               7704241
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,5/6+z
3 -y,x-y,2/3+z
4 -x,-y,1/2+z
5 -x+y,-x,1/3+z
6 y,-x+y,1/6+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 0.52252(4) 0.53926(4) 0.53887(3) 1.000 0.0167(2) d . . .
Si2 Si Uani 0.64230(5) 0.60654(5) 0.63589(3) 1.000 0.0194(2) d . . .
F1 F Uani 0.56064(10) 0.45474(10) 0.53009(7) 1.000 0.0234(6) d . . .
F2 F Uani 0.55617(12) 0.33323(11) 0.50675(8) 1.000 0.0301(6) d . . .
F3 F Uani 0.52450(14) 0.27847(12) 0.40138(9) 1.000 0.0419(8) d . . .
F4 F Uani 0.49969(16) 0.35099(13) 0.32115(9) 1.000 0.0447(9) d . . .
F5 F Uani 0.50772(12) 0.47497(11) 0.34241(8) 1.000 0.0308(6) d . . .
F6 F Uani 0.67415(11) 0.54400(12) 0.40587(9) 1.000 0.0351(7) d . . .
F7 F Uani 0.79871(12) 0.65674(18) 0.38299(12) 1.000 0.0587(9) d . . .
F8 F Uani 0.82959(13) 0.78974(17) 0.41515(13) 1.000 0.0716(10) d . . .
F9 F Uani 0.72703(15) 0.80790(12) 0.46667(12) 1.000 0.0570(9) d . . .
F10 F Uani 0.59874(12) 0.69494(10) 0.48622(9) 1.000 0.0317(6) d . . .
F11 F Uani 0.39214(10) 0.49296(10) 0.46311(8) 1.000 0.0268(5) d . . .
F12 F Uani 0.30925(10) 0.51945(13) 0.39934(9) 1.000 0.0365(7) d . . .
F13 F Uani 0.36624(11) 0.61084(12) 0.31035(9) 1.000 0.0353(7) d . . .
F14 F Uani 0.50707(11) 0.67105(11) 0.28892(8) 1.000 0.0299(6) d . . .
F15 F Uani 0.59052(10) 0.64582(11) 0.35163(8) 1.000 0.0294(6) d . . .
O1 O Uani 0.58818(11) 0.58043(11) 0.58050(9) 1.000 0.0191(6) d . . .
N1 N Uani 0.44700(13) 0.48794(13) 0.56928(10) 1.000 0.0171(7) d . . .
N2 N Uani 0.33461(14) 0.47711(14) 0.59095(11) 1.000 0.0208(8) d . . .
N3 N Uani 0.33172(13) 0.38574(13) 0.54941(10) 1.000 0.0166(7) d . . .
C1 C Uani 0.37790(16) 0.45332(16) 0.56920(12) 1.000 0.0171(8) d . . .
C2 C Uani 0.26334(17) 0.42505(19) 0.58350(14) 1.000 0.0244(9) d . . .
C3 C Uani 0.26179(17) 0.36990(18) 0.55839(13) 1.000 0.0220(9) d . . .
C4 C Uani 0.35667(17) 0.53649(18) 0.62898(15) 1.000 0.0241(9) d . . .
C5 C Uani 0.38571(19) 0.6053(2) 0.60784(17) 1.000 0.0318(11) d . . .
C6 C Uani 0.4041(2) 0.6603(2) 0.6459(2) 1.000 0.0431(13) d . . .
C7 C Uani 0.3923(2) 0.6468(3) 0.7016(2) 1.000 0.0493(16) d . . .
C8 C Uani 0.3627(2) 0.5780(2) 0.72163(17) 1.000 0.0387(11) d . . .
C9 C Uani 0.34446(19) 0.5209(2) 0.68587(15) 1.000 0.0299(10) d . . .
C10 C Uani 0.3916(2) 0.61930(19) 0.54583(18) 1.000 0.0360(11) d . . .
C11 C Uani 0.4522(2) 0.6934(3) 0.5297(3) 1.000 0.0571(18) d . . .
C12 C Uani 0.3216(2) 0.6075(3) 0.52321(19) 1.000 0.0479(14) d . . .
C13 C Uani 0.3105(2) 0.4455(2) 0.70923(15) 1.000 0.0319(11) d . . .
C14 C Uani 0.2327(2) 0.4178(2) 0.72543(17) 1.000 0.0391(12) d . . .
C15 C Uani 0.3505(3) 0.4399(3) 0.76022(18) 1.000 0.0528(16) d . . .
C16 C Uani 0.34831(16) 0.33507(16) 0.52432(13) 1.000 0.0190(8) d . . .
C17 C Uani 0.32594(17) 0.31272(17) 0.46927(14) 1.000 0.0220(9) d . . .
C18 C Uani 0.33993(19) 0.26176(19) 0.44696(15) 1.000 0.0283(10) d . . .
C19 C Uani 0.3735(2) 0.23329(19) 0.47726(16) 1.000 0.0308(11) d . . .
C20 C Uani 0.39280(19) 0.25425(18) 0.53196(15) 1.000 0.0282(10) d . . .
C21 C Uani 0.37984(17) 0.30448(17) 0.55675(14) 1.000 0.0218(9) d . . .
C22 C Uani 0.28307(18) 0.33707(18) 0.43460(14) 1.000 0.0246(9) d . . .
C23 C Uani 0.3146(2) 0.3622(2) 0.37734(14) 1.000 0.0313(11) d . . .
C24 C Uani 0.2054(2) 0.2758(2) 0.42914(17) 1.000 0.0335(11) d . . .
C25 C Uani 0.3950(2) 0.32141(18) 0.61828(14) 1.000 0.0279(10) d . . .
C26 C Uani 0.4504(2) 0.3035(2) 0.64120(18) 1.000 0.0385(11) d . . .
C27 C Uani 0.3263(2) 0.2827(2) 0.65199(17) 1.000 0.0400(11) d . . .
C28 C Uani 0.7343(3) 0.6277(3) 0.6082(2) 0.717(5) 0.0358(19) d DUP A 1
C28B C Uani 0.7183(8) 0.5916(7) 0.6181(5) 0.283(5) 0.041(4) d DUP A 2
C29 C Uani 0.7699(3) 0.7003(4) 0.5780(3) 0.717(5) 0.0541(19) d DUP A 1
C29B C Uani 0.6923(8) 0.5113(7) 0.6265(6) 0.283(5) 0.040(4) d DUP A 2
C30 C Uani 0.7256(4) 0.5717(5) 0.5644(3) 0.717(5) 0.048(2) d DUP A 1
C30B C Uani 0.7425(9) 0.6114(10) 0.5571(5) 0.283(5) 0.041(5) d DUP A 2
C31 C Uani 0.7878(6) 0.6348(9) 0.6525(5) 0.717(5) 0.048(3) d DUP A 1
C31B C Uani 0.7816(15) 0.6298(15) 0.6572(11) 0.283(5) 0.030(5) d DUP A 2
C32 C Uani 0.6070(3) 0.5253(2) 0.68722(19) 0.717(5) 0.0269(14) d DUP A 1
C32B C Uani 0.5884(6) 0.5605(7) 0.6963(5) 0.283(5) 0.039(3) d DUP A 2
C33 C Uani 0.6204(3) 0.4657(3) 0.6659(2) 0.717(5) 0.0372(17) d DUP A 1
C33B C Uani 0.5355(7) 0.5856(9) 0.7127(6) 0.283(5) 0.044(4) d DUP A 2
C34 C Uani 0.6429(5) 0.5485(4) 0.7451(3) 0.717(5) 0.0332(19) d DUP A 1
C34B C Uani 0.6361(13) 0.5682(13) 0.7470(9) 0.283(5) 0.041(5) d DUP A 2
C35 C Uani 0.5264(3) 0.4908(4) 0.6964(3) 0.717(5) 0.0358(19) d DUP A 1
C35B C Uani 0.5447(11) 0.4810(8) 0.6826(8) 0.283(5) 0.046(5) d DUP A 2
C36 C Uani 0.6374(3) 0.6833(3) 0.6677(2) 0.717(5) 0.0373(18) d DUP A 1
C36B C Uani 0.6767(8) 0.7131(7) 0.6395(5) 0.283(5) 0.045(4) d DUP A 2
C37 C Uani 0.7010(10) 0.7293(10) 0.7077(5) 0.717(5) 0.055(3) d DUP A 1
C37B C Uani 0.704(2) 0.738(2) 0.6999(10) 0.283(5) 0.045(5) d DUP A 2
C38 C Uani 0.5679(4) 0.6585(3) 0.6983(3) 0.717(5) 0.0461(19) d DUP A 1
C38B C Uani 0.7354(8) 0.7553(8) 0.5983(6) 0.283(5) 0.047(4) d DUP A 2
C39 C Uani 0.6400(5) 0.7339(5) 0.6210(4) 0.717(5) 0.047(3) d DUP A 1
C39B C Uani 0.6142(12) 0.7270(17) 0.6299(10) 0.283(5) 0.049(5) d DUP A 2
C40 C Uani 0.53435(16) 0.47199(16) 0.43806(12) 1.000 0.0166(8) d . . .
C41 C Uani 0.54569(17) 0.43112(17) 0.47639(13) 1.000 0.0198(8) d . . .
C42 C Uani 0.54357(18) 0.36748(17) 0.46607(14) 1.000 0.0230(9) d . . .
C43 C Uani 0.5280(2) 0.34037(19) 0.41331(15) 1.000 0.0299(11) d . . .
C44 C Uani 0.5149(2) 0.3772(2) 0.37279(14) 1.000 0.0284(10) d . . .
C45 C Uani 0.51835(19) 0.44114(18) 0.38550(14) 1.000 0.0235(10) d . . .
C46 C Uani 0.62983(16) 0.61362(17) 0.44811(12) 1.000 0.0193(9) d . . .
C47 C Uani 0.68398(18) 0.6080(2) 0.42231(15) 1.000 0.0281(10) d . . .
C48 C Uani 0.75036(19) 0.6666(3) 0.41038(17) 1.000 0.0417(13) d . . .
C49 C Uani 0.7651(2) 0.7335(2) 0.42577(18) 1.000 0.0450(12) d . . .
C50 C Uani 0.7136(2) 0.7422(2) 0.45170(17) 1.000 0.0395(11) d . . .
C51 C Uani 0.64855(18) 0.68297(18) 0.46207(14) 1.000 0.0265(10) d . . .
C52 C Uani 0.49712(16) 0.57126(16) 0.41441(12) 1.000 0.0164(8) d . . .
C53 C Uani 0.42457(17) 0.54100(16) 0.42182(13) 1.000 0.0186(8) d . . .
C54 C Uani 0.37924(17) 0.55278(19) 0.38899(14) 1.000 0.0241(9) d . . .
C55 C Uani 0.40719(18) 0.59838(18) 0.34407(14) 1.000 0.0237(9) d . . .
C56 C Uani 0.47919(18) 0.62911(17) 0.33380(13) 1.000 0.0212(9) d . . .
C57 C Uani 0.52162(16) 0.61491(16) 0.36809(13) 1.000 0.0179(8) d . . .
B1 B Uani 0.54654(18) 0.55074(18) 0.45425(13) 1.000 0.0150(9) d . . .
C58 C Uani 0.0998(5) 0.1743(7) 0.5938(5) 1.000 0.122(4) d U . .
C59 C Uani 0.0312(7) 0.1326(7) 0.5736(6) 1.000 0.157(5) d U . .
C60 C Uani -0.0217(5) 0.1433(7) 0.5857(5) 1.000 0.131(4) d U . .
C61 C Uani -0.0099(4) 0.2005(5) 0.6131(3) 1.000 0.091(3) d U . .
C62 C Uani 0.0573(4) 0.2480(4) 0.6334(3) 1.000 0.090(3) d U . .
C63 C Uani 0.1110(4) 0.2296(6) 0.6237(4) 1.000 0.103(3) d U . .
C64 C Uani 0.1518(7) 0.1483(7) 0.5785(8) 1.000 0.190(7) d U . .
H2 H Uiso 0.22305 0.42854 0.59450 1.000 0.0290 c RU . .
H3 H Uiso 0.22007 0.32686 0.54822 1.000 0.0260 c RU . .
H6 H Uiso 0.42521 0.70808 0.63293 1.000 0.0520 c RU . .
H7 H Uiso 0.40461 0.68509 0.72667 1.000 0.0590 c RU . .
H8 H Uiso 0.35465 0.56952 0.76039 1.000 0.0460 c RU . .
H10 H Uiso 0.40149 0.58349 0.52789 1.000 0.0430 c RU . .
H11A H Uiso 0.45832 0.69611 0.48930 1.000 0.0850 c RU . .
H11B H Uiso 0.49652 0.70204 0.54755 1.000 0.0850 c RU . .
H11C H Uiso 0.44061 0.72960 0.54202 1.000 0.0850 c RU . .
H12A H Uiso 0.32526 0.61427 0.48285 1.000 0.0710 c RU . .
H12B H Uiso 0.31014 0.64168 0.54022 1.000 0.0710 c RU . .
H12C H Uiso 0.28382 0.55882 0.53186 1.000 0.0710 c RU . .
H13 H Uiso 0.31142 0.41366 0.67954 1.000 0.0380 c RU . .
H14A H Uiso 0.20673 0.42158 0.69350 1.000 0.0580 c RU . .
H14B H Uiso 0.23074 0.44633 0.75626 1.000 0.0580 c RU . .
H14C H Uiso 0.21092 0.36781 0.73692 1.000 0.0580 c RU . .
H15A H Uiso 0.32616 0.39066 0.77378 1.000 0.0790 c RU . .
H15B H Uiso 0.35122 0.47163 0.78960 1.000 0.0790 c RU . .
H15C H Uiso 0.39952 0.45399 0.74970 1.000 0.0790 c RU . .
H18 H Uiso 0.32592 0.24621 0.40983 1.000 0.0340 c RU . .
H19 H Uiso 0.38352 0.19936 0.46080 1.000 0.0370 c RU . .
H20 H Uiso 0.41532 0.23379 0.55284 1.000 0.0340 c RU . .
H22 H Uiso 0.28289 0.37767 0.45428 1.000 0.0300 c RU . .
H23A H Uiso 0.31469 0.32286 0.35726 1.000 0.0470 c RU . .
H23B H Uiso 0.36366 0.40192 0.38084 1.000 0.0470 c RU . .
H23C H Uiso 0.28597 0.37811 0.35685 1.000 0.0470 c RU . .
H24A H Uiso 0.17838 0.29149 0.40622 1.000 0.0500 c RU . .
H24B H Uiso 0.18369 0.26236 0.46610 1.000 0.0500 c RU . .
H24C H Uiso 0.20474 0.23462 0.41163 1.000 0.0500 c RU . .
H25 H Uiso 0.41450 0.37382 0.62311 1.000 0.0330 c RU . .
H26A H Uiso 0.43174 0.25201 0.63858 1.000 0.0580 c RU . .
H26B H Uiso 0.46047 0.31842 0.68015 1.000 0.0580 c RU . .
H26C H Uiso 0.49450 0.32876 0.61949 1.000 0.0580 c RU . .
H27A H Uiso 0.29271 0.29753 0.63928 1.000 0.0600 c RU . .
H27B H Uiso 0.33704 0.29457 0.69140 1.000 0.0600 c RU . .
H27C H Uiso 0.30511 0.23109 0.64696 1.000 0.0600 c RU . .
H29A H Uiso 0.73805 0.69954 0.54873 0.717(5) 0.0810 c RUP A 1
H29B H Uiso 0.81499 0.70929 0.56147 0.717(5) 0.0810 c RUP A 1
H29C H Uiso 0.77912 0.73816 0.60470 0.717(5) 0.0810 c RUP A 1
H29D H Uiso 0.65588 0.48332 0.59865 0.283(5) 0.0600 c RUP A 2
H29E H Uiso 0.67192 0.49668 0.66377 0.283(5) 0.0600 c RUP A 2
H29F H Uiso 0.73269 0.50314 0.62234 0.283(5) 0.0600 c RUP A 2
H30A H Uiso 0.69511 0.57123 0.53411 0.717(5) 0.0720 c RUP A 1
H30B H Uiso 0.70374 0.52450 0.58172 0.717(5) 0.0720 c RUP A 1
H30C H Uiso 0.77255 0.58400 0.54950 0.717(5) 0.0720 c RUP A 1
H30D H Uiso 0.70105 0.58733 0.53250 0.283(5) 0.0600 c RUP A 2
H30E H Uiso 0.77702 0.59625 0.54785 0.283(5) 0.0600 c RUP A 2
H30F H Uiso 0.76481 0.66314 0.55232 0.283(5) 0.0600 c RUP A 2
H31A H Uiso 0.83401 0.64959 0.63508 0.717(5) 0.0720 c RUP A 1
H31B H Uiso 0.77057 0.58874 0.67103 0.717(5) 0.0720 c RUP A 1
H31C H Uiso 0.79302 0.67061 0.67987 0.717(5) 0.0720 c RUP A 1
H31D H Uiso 0.81838 0.61813 0.64707 0.283(5) 0.0450 c RUP A 2
H31E H Uiso 0.76599 0.61441 0.69550 0.283(5) 0.0450 c RUP A 2
H31F H Uiso 0.80109 0.68142 0.65434 0.283(5) 0.0450 c RUP A 2
H33A H Uiso 0.59580 0.44767 0.63032 0.717(5) 0.0550 c RUP A 1
H33B H Uiso 0.60207 0.42678 0.69300 0.717(5) 0.0550 c RUP A 1
H33C H Uiso 0.67168 0.48495 0.66077 0.717(5) 0.0550 c RUP A 1
H33D H Uiso 0.50942 0.58641 0.67967 0.283(5) 0.0660 c RUP A 2
H33E H Uiso 0.56182 0.63368 0.72860 0.283(5) 0.0660 c RUP A 2
H33F H Uiso 0.50165 0.55278 0.74022 0.283(5) 0.0660 c RUP A 2
H34A H Uiso 0.69463 0.56929 0.74112 0.717(5) 0.0490 c RUP A 1
H34B H Uiso 0.62420 0.50692 0.76965 0.717(5) 0.0490 c RUP A 1
H34C H Uiso 0.63270 0.58411 0.76107 0.717(5) 0.0490 c RUP A 1
H34D H Uiso 0.67321 0.55752 0.73553 0.283(5) 0.0610 c RUP A 2
H34E H Uiso 0.60676 0.53484 0.77617 0.283(5) 0.0610 c RUP A 2
H34F H Uiso 0.65842 0.61711 0.76119 0.283(5) 0.0610 c RUP A 2
H35A H Uiso 0.50182 0.47641 0.66051 0.717(5) 0.0530 c RUP A 1
H35B H Uiso 0.51589 0.52510 0.71433 0.717(5) 0.0530 c RUP A 1
H35C H Uiso 0.50998 0.44869 0.72018 0.717(5) 0.0530 c RUP A 1
H35D H Uiso 0.50659 0.47287 0.65645 0.283(5) 0.0690 c RUP A 2
H35E H Uiso 0.52363 0.45390 0.71672 0.283(5) 0.0690 c RUP A 2
H35F H Uiso 0.57571 0.46530 0.66573 0.283(5) 0.0690 c RUP A 2
H37A H Uiso 0.74613 0.74691 0.68763 0.717(5) 0.0830 c RUP A 1
H37B H Uiso 0.69972 0.69990 0.73915 0.717(5) 0.0830 c RUP A 1
H37C H Uiso 0.69704 0.76976 0.72141 0.717(5) 0.0830 c RUP A 1
H37D H Uiso 0.73483 0.78983 0.70059 0.283(5) 0.0670 c RUP A 2
H37E H Uiso 0.73187 0.71558 0.71206 0.283(5) 0.0670 c RUP A 2
H37F H Uiso 0.66367 0.72360 0.72485 0.283(5) 0.0670 c RUP A 2
H38A H Uiso 0.56481 0.70002 0.71056 0.717(5) 0.0700 c RUP A 1
H38B H Uiso 0.56597 0.63014 0.73063 0.717(5) 0.0700 c RUP A 1
H38C H Uiso 0.52791 0.62925 0.67341 0.717(5) 0.0700 c RUP A 1
H38D H Uiso 0.78020 0.75982 0.61189 0.283(5) 0.0700 c RUP A 2
H38E H Uiso 0.74108 0.80281 0.59380 0.283(5) 0.0700 c RUP A 2
H38F H Uiso 0.72320 0.73058 0.56241 0.283(5) 0.0700 c RUP A 2
H39A H Uiso 0.68411 0.75112 0.59965 0.717(5) 0.0700 c RUP A 1
H39B H Uiso 0.63851 0.77449 0.63753 0.717(5) 0.0700 c RUP A 1
H39C H Uiso 0.59886 0.70791 0.59633 0.717(5) 0.0700 c RUP A 1
H39D H Uiso 0.60294 0.72302 0.59016 0.283(5) 0.0740 c RUP A 2
H39E H Uiso 0.62778 0.77506 0.64284 0.283(5) 0.0740 c RUP A 2
H39F H Uiso 0.57229 0.69180 0.65053 0.283(5) 0.0740 c RUP A 2
H59 H Uiso 0.02196 0.09409 0.54962 1.000 0.1880 c RU . .
H60 H Uiso -0.06881 0.10935 0.57462 1.000 0.1570 c RU . .
H61 H Uiso -0.04803 0.20955 0.61902 1.000 0.1100 c RU . .
H62 H Uiso 0.06699 0.29016 0.65268 1.000 0.1080 c RU . .
H63 H Uiso 0.15693 0.25869 0.63946 1.000 0.1240 c RU . .
H64A H Uiso 0.12938 0.10959 0.55124 1.000 0.2850 c RU . .
H64B H Uiso 0.16405 0.13086 0.61188 1.000 0.2850 c RU . .
H64C H Uiso 0.19523 0.18787 0.56246 1.000 0.2850 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'
O O 0.0106 0.0060 ' 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 N1 114.22(13) . . . yes
O1 Si1 B1 116.54(14) . . . yes
N1 Si1 B1 128.95(15) . . . yes
O1 Si2 C28 105.68(18) . . . yes
O1 Si2 C32 107.77(17) . . . yes
O1 Si2 C36 106.5(2) . . . yes
O1 Si2 C28B 106.6(4) . . . yes
O1 Si2 C32B 107.6(4) . . . yes
O1 Si2 C36B 102.3(4) . . . yes
C28 Si2 C32 108.9(3) . . . yes
C28 Si2 C36 116.1(3) . . . yes
C32 Si2 C36 111.5(2) . . . yes
C28B Si2 C32B 117.7(6) . . . yes
C28B Si2 C36B 110.4(7) . . . yes
C32B Si2 C36B 110.9(6) . . . yes
Si1 O1 Si2 164.66(16) . . . yes
Si1 N1 C1 150.8(2) . . . yes
C1 N2 C2 109.5(3) . . . yes
C1 N2 C4 125.9(3) . . . yes
C2 N2 C4 122.6(3) . . . yes
C1 N3 C3 109.3(3) . . . yes
C1 N3 C16 128.7(3) . . . yes
C3 N3 C16 122.0(3) . . . yes
N1 C1 N2 126.0(3) . . . yes
N1 C1 N3 129.0(3) . . . yes
N2 C1 N3 105.1(3) . . . yes
N2 C2 C3 107.9(4) . . . yes
N3 C3 C2 108.4(3) . . . yes
N2 C4 C5 119.4(3) . . . yes
N2 C4 C9 117.6(3) . . . yes
C5 C4 C9 123.0(3) . . . no
C4 C5 C6 117.2(4) . . . no
C4 C5 C10 121.5(3) . . . no
C6 C5 C10 121.1(3) . . . no
C5 C6 C7 121.2(4) . . . no
C6 C7 C8 120.6(4) . . . no
C7 C8 C9 121.0(4) . . . no
C4 C9 C8 117.0(3) . . . no
C4 C9 C13 123.4(3) . . . no
C8 C9 C13 119.6(3) . . . no
C5 C10 C11 113.7(4) . . . no
C5 C10 C12 110.2(4) . . . no
C11 C10 C12 110.4(4) . . . no
C9 C13 C14 111.2(4) . . . no
C9 C13 C15 112.9(4) . . . no
C14 C13 C15 108.5(4) . . . no
N3 C16 C17 118.7(3) . . . yes
N3 C16 C21 119.3(3) . . . yes
C17 C16 C21 121.7(3) . . . no
C16 C17 C18 117.5(3) . . . no
C16 C17 C22 124.0(3) . . . no
C18 C17 C22 118.4(3) . . . no
C17 C18 C19 121.7(3) . . . no
C18 C19 C20 119.8(4) . . . no
C19 C20 C21 121.3(4) . . . no
C16 C21 C20 117.9(3) . . . no
C16 C21 C25 121.7(3) . . . no
C20 C21 C25 120.3(3) . . . no
C17 C22 C23 112.3(4) . . . no
C17 C22 C24 109.9(3) . . . no
C23 C22 C24 109.5(3) . . . no
C21 C25 C26 113.0(3) . . . no
C21 C25 C27 110.6(3) . . . no
C26 C25 C27 109.9(3) . . . no
Si2 C28 C29 109.6(5) . . . yes
Si2 C28 C30 110.1(5) . . . yes
Si2 C28 C31 115.2(6) . . . yes
C29 C28 C30 106.3(5) . . . no
C29 C28 C31 105.0(8) . . . no
C30 C28 C31 110.2(8) . . . no
C30B C28B C31B 110.4(17) . . . no
Si2 C28B C31B 113.2(14) . . . yes
Si2 C28B C29B 107.8(11) . . . yes
Si2 C28B C30B 111.9(12) . . . yes
C29B C28B C30B 108.5(12) . . . no
C29B C28B C31B 104.6(16) . . . no
Si2 C32 C34 111.6(4) . . . yes
Si2 C32 C33 112.8(3) . . . yes
C33 C32 C35 106.5(4) . . . no
Si2 C32 C35 111.4(4) . . . yes
C33 C32 C34 107.2(6) . . . no
C34 C32 C35 107.0(6) . . . no
Si2 C32B C33B 113.4(10) . . . yes
C34B C32B C35B 107.1(15) . . . no
Si2 C32B C35B 108.1(10) . . . yes
C33B C32B C34B 109.4(14) . . . no
Si2 C32B C34B 111.1(13) . . . yes
C33B C32B C35B 107.5(14) . . . no
Si2 C36 C38 111.7(4) . . . yes
Si2 C36 C39 109.3(5) . . . yes
Si2 C36 C37 113.1(9) . . . yes
C38 C36 C39 106.4(7) . . . no
C37 C36 C38 109.2(8) . . . no
C37 C36 C39 106.7(8) . . . no
Si2 C36B C38B 112.2(10) . . . yes
C37B C36B C39B 107(2) . . . no
Si2 C36B C39B 110.7(14) . . . yes
C37B C36B C38B 110.2(19) . . . no
Si2 C36B C37B 106.9(15) . . . yes
C38B C36B C39B 109.8(15) . . . no
C41 C40 C45 112.4(3) . . . no
C41 C40 B1 121.3(3) . . . yes
C45 C40 B1 126.1(3) . . . yes
F1 C41 C40 118.4(3) . . . yes
F1 C41 C42 115.3(3) . . . yes
C40 C41 C42 126.3(3) . . . no
F2 C42 C43 121.1(3) . . . yes
C41 C42 C43 118.3(3) . . . no
F2 C42 C41 120.6(3) . . . yes
F3 C43 C44 120.3(3) . . . yes
C42 C43 C44 119.2(4) . . . no
F3 C43 C42 120.6(3) . . . yes
C43 C44 C45 120.0(3) . . . no
F4 C44 C45 120.6(3) . . . yes
F4 C44 C43 119.4(4) . . . yes
C40 C45 C44 123.9(3) . . . no
F5 C45 C40 120.4(3) . . . yes
F5 C45 C44 115.7(3) . . . yes
C47 C46 C51 113.7(3) . . . no
C47 C46 B1 126.7(3) . . . yes
C51 C46 B1 118.9(3) . . . yes
F6 C47 C46 121.0(3) . . . yes
F6 C47 C48 115.8(4) . . . yes
C46 C47 C48 123.1(4) . . . no
F7 C48 C49 120.9(5) . . . yes
F7 C48 C47 119.3(5) . . . yes
C47 C48 C49 119.8(4) . . . no
F8 C49 C48 119.7(4) . . . yes
F8 C49 C50 120.8(4) . . . yes
C48 C49 C50 119.6(4) . . . no
C49 C50 C51 118.7(4) . . . no
F9 C50 C51 121.0(4) . . . yes
F9 C50 C49 120.3(4) . . . yes
F10 C51 C46 118.7(3) . . . yes
F10 C51 C50 116.2(3) . . . yes
C46 C51 C50 125.1(4) . . . no
C53 C52 C57 112.7(3) . . . no
C57 C52 B1 124.9(3) . . . yes
C53 C52 B1 122.3(3) . . . yes
F11 C53 C54 114.8(3) . . . yes
F11 C53 C52 119.4(3) . . . yes
C52 C53 C54 125.8(3) . . . no
F12 C54 C55 120.3(4) . . . yes
F12 C54 C53 120.9(3) . . . yes
C53 C54 C55 118.8(4) . . . no
F13 C55 C56 120.2(3) . . . yes
C54 C55 C56 118.1(4) . . . no
F13 C55 C54 121.7(4) . . . yes
F14 C56 C57 120.5(3) . . . yes
F14 C56 C55 119.2(3) . . . yes
C55 C56 C57 120.3(3) . . . no
F15 C57 C52 121.7(3) . . . yes
F15 C57 C56 114.0(3) . . . yes
C52 C57 C56 124.3(3) . . . no
Si1 B1 C52 116.2(2) . . . yes
C40 B1 C52 110.6(3) . . . yes
C46 B1 C52 108.4(2) . . . yes
C40 B1 C46 112.5(3) . . . yes
Si1 B1 C40 101.99(19) . . . yes
Si1 B1 C46 107.0(2) . . . 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 120.00 . . . no
C9 C8 H8 120.00 . . . no
C5 C10 H10 107.00 . . . no
C11 C10 H10 107.00 . . . no
C12 C10 H10 107.00 . . . no
C10 C11 H11A 110.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . 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 109.00 . . . 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 110.00 . . . no
H14A C14 H14C 110.00 . . . no
H14B C14 H14C 110.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 110.00 . . . 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 119.00 . . . 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 109.00 . . . no
C22 C23 H23C 110.00 . . . 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 109.00 . . . 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 110.00 . . . no
C25 C26 H26B 109.00 . . . no
C25 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . 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 110.00 . . . no
H27B C27 H27C 109.00 . . . no
C28 C29 H29A 109.00 . . . no
C28 C29 H29B 110.00 . . . no
C28 C29 H29C 109.00 . . . no
H29A C29 H29B 110.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 110.00 . . . no
H29E C29B H29F 109.00 . . . no
C28B C29B H29F 109.00 . . . no
C28B C29B H29D 109.00 . . . no
C28B C29B H29E 110.00 . . . no
H29D C29B H29E 109.00 . . . no
H29D C29B H29F 109.00 . . . no
C28 C30 H30B 110.00 . . . no
C28 C30 H30A 109.00 . . . no
H30A C30 H30B 110.00 . . . no
H30A C30 H30C 109.00 . . . no
C28 C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
C28B C30B H30D 109.00 . . . no
C28B C30B H30E 109.00 . . . no
C28B C30B H30F 109.00 . . . no
H30D C30B H30E 109.00 . . . no
H30D C30B H30F 110.00 . . . no
H30E C30B H30F 109.00 . . . no
C28 C31 H31B 109.00 . . . no
C28 C31 H31C 109.00 . . . no
C28 C31 H31A 110.00 . . . no
H31A C31 H31B 110.00 . . . no
H31A C31 H31C 110.00 . . . no
H31B C31 H31C 109.00 . . . no
C28B C31B H31D 109.00 . . . no
C28B C31B H31E 109.00 . . . no
C28B C31B H31F 109.00 . . . no
H31E C31B H31F 109.00 . . . no
H31D C31B H31E 109.00 . . . no
H31D C31B H31F 110.00 . . . no
C32 C33 H33B 109.00 . . . no
H33A C33 H33C 109.00 . . . no
C32 C33 H33C 109.00 . . . no
H33A C33 H33B 109.00 . . . no
C32 C33 H33A 109.00 . . . no
H33B C33 H33C 110.00 . . . no
C32B C33B H33E 109.00 . . . no
C32B C33B H33F 110.00 . . . no
C32B C33B H33D 110.00 . . . no
H33D C33B H33F 109.00 . . . no
H33E C33B H33F 109.00 . . . no
H33D C33B H33E 109.00 . . . no
C32 C34 H34A 109.00 . . . no
C32 C34 H34B 110.00 . . . no
C32 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 110.00 . . . no
C32B C34B H34D 109.00 . . . no
C32B C34B H34E 109.00 . . . no
C32B C34B H34F 109.00 . . . no
H34D C34B H34E 110.00 . . . no
H34D C34B H34F 109.00 . . . no
H34E C34B H34F 110.00 . . . no
C32 C35 H35C 109.00 . . . no
C32 C35 H35A 109.00 . . . no
C32 C35 H35B 109.00 . . . no
H35B C35 H35C 110.00 . . . no
H35A C35 H35B 110.00 . . . no
H35A C35 H35C 109.00 . . . no
C32B C35B H35D 109.00 . . . no
H35E C35B H35F 110.00 . . . no
C32B C35B H35F 110.00 . . . no
H35D C35B H35E 109.00 . . . no
C32B C35B H35E 110.00 . . . no
H35D C35B H35F 109.00 . . . no
C36 C37 H37B 109.00 . . . no
C36 C37 H37C 110.00 . . . no
C36 C37 H37A 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 110.00 . . . no
H37B C37 H37C 109.00 . . . no
C36B C37B H37D 110.00 . . . no
C36B C37B H37E 109.00 . . . no
C36B C37B H37F 110.00 . . . no
H37E C37B H37F 109.00 . . . no
H37D C37B H37E 109.00 . . . no
H37D C37B H37F 110.00 . . . no
C36 C38 H38A 109.00 . . . no
C36 C38 H38B 109.00 . . . no
C36 C38 H38C 109.00 . . . no
H38A C38 H38B 110.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C36B C38B H38D 109.00 . . . no
H38D C38B H38E 109.00 . . . no
C36B C38B H38E 110.00 . . . no
C36B C38B H38F 109.00 . . . no
H38E C38B H38F 110.00 . . . no
H38D C38B H38F 109.00 . . . no
C36 C39 H39B 109.00 . . . no
C36 C39 H39C 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no
H39A C39 H39B 110.00 . . . no
C36 C39 H39A 109.00 . . . no
C36B C39B H39D 109.00 . . . no
C36B C39B H39E 109.00 . . . no
C36B C39B H39F 109.00 . . . no
H39D C39B H39E 109.00 . . . no
H39D C39B H39F 109.00 . . . no
H39E C39B H39F 110.00 . . . no
C59 C58 C63 115.9(12) . . . no
C59 C58 C64 114.9(12) . . . no
C63 C58 C64 129.2(12) . . . no
C58 C59 C60 123.7(13) . . . no
C59 C60 C61 120.3(12) . . . no
C60 C61 C62 121.0(10) . . . no
C61 C62 C63 115.9(8) . . . no
C58 C63 C62 122.8(10) . . . no
C58 C59 H59 118.00 . . . no
C60 C59 H59 118.00 . . . no
C59 C60 H60 120.00 . . . no
C61 C60 H60 120.00 . . . no
C60 C61 H61 119.00 . . . no
C62 C61 H61 120.00 . . . no
C61 C62 H62 122.00 . . . no
C63 C62 H62 122.00 . . . no
C58 C63 H63 119.00 . . . no
C62 C63 H63 119.00 . . . no
C58 C64 H64A 109.00 . . . no
C58 C64 H64B 110.00 . . . no
C58 C64 H64C 109.00 . . . no
H64A C64 H64B 109.00 . . . no
H64A C64 H64C 109.00 . . . no
H64B C64 H64C 109.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.598(2) . . yes
Si1 N1 1.621(3) . . yes
Si1 B1 2.086(3) . . yes
Si2 O1 1.676(2) . . yes
Si2 C28 1.926(7) . . yes
Si2 C32 1.965(4) . . yes
Si2 C36 1.880(6) . . yes
Si2 C28B 1.878(19) . . yes
Si2 C32B 1.819(13) . . yes
Si2 C36B 2.041(13) . . yes
F1 C41 1.368(4) . . yes
F2 C42 1.336(4) . . yes
F3 C43 1.335(5) . . yes
F4 C44 1.338(4) . . yes
F5 C45 1.354(4) . . yes
F6 C47 1.352(4) . . yes
F7 C48 1.341(6) . . yes
F8 C49 1.341(5) . . yes
F9 C50 1.351(5) . . yes
F10 C51 1.359(5) . . yes
F11 C53 1.354(4) . . yes
F12 C54 1.336(5) . . yes
F13 C55 1.325(5) . . yes
F14 C56 1.345(4) . . yes
F15 C57 1.353(4) . . yes
N1 C1 1.296(5) . . yes
N2 C1 1.379(5) . . yes
N2 C2 1.394(5) . . yes
N2 C4 1.451(4) . . yes
N3 C1 1.380(4) . . yes
N3 C3 1.392(5) . . yes
N3 C16 1.446(4) . . yes
C2 C3 1.324(5) . . no
C4 C5 1.392(5) . . no
C4 C9 1.404(5) . . no
C5 C6 1.394(6) . . no
C5 C10 1.516(6) . . no
C6 C7 1.369(7) . . no
C7 C8 1.381(7) . . no
C8 C9 1.392(5) . . no
C9 C13 1.524(5) . . no
C10 C11 1.530(7) . . no
C10 C12 1.507(7) . . no
C13 C14 1.529(7) . . no
C13 C15 1.542(7) . . no
C16 C17 1.411(5) . . no
C16 C21 1.402(5) . . no
C17 C18 1.390(5) . . no
C17 C22 1.525(6) . . no
C18 C19 1.374(6) . . no
C19 C20 1.387(5) . . no
C20 C21 1.387(5) . . no
C21 C25 1.522(5) . . no
C22 C23 1.514(5) . . no
C22 C24 1.541(6) . . no
C25 C26 1.536(7) . . no
C25 C27 1.525(6) . . no
C28 C29 1.543(9) . . no
C28 C30 1.546(10) . . no
C28 C31 1.525(16) . . no
C28B C31B 1.52(3) . . no
C28B C29B 1.550(19) . . no
C28B C30B 1.546(18) . . no
C32 C34 1.552(9) . . no
C32 C33 1.545(8) . . no
C32 C35 1.532(10) . . no
C32B C35B 1.53(2) . . no
C32B C33B 1.54(2) . . no
C32B C34B 1.55(3) . . no
C36 C38 1.512(11) . . no
C36 C37 1.56(2) . . no
C36 C39 1.551(11) . . no
C36B C37B 1.56(3) . . no
C36B C39B 1.54(4) . . no
C36B C38B 1.51(2) . . no
C40 C45 1.391(4) . . no
C40 B1 1.637(5) . . yes
C40 C41 1.383(5) . . no
C41 C42 1.378(5) . . no
C42 C43 1.369(5) . . no
C43 C44 1.376(6) . . no
C44 C45 1.383(5) . . no
C46 C51 1.387(5) . . no
C46 B1 1.635(5) . . yes
C46 C47 1.385(6) . . no
C47 C48 1.391(7) . . no
C48 C49 1.369(7) . . no
C49 C50 1.371(7) . . no
C50 C51 1.373(6) . . no
C52 B1 1.654(5) . . yes
C52 C57 1.384(4) . . no
C52 C53 1.378(5) . . no
C53 C54 1.380(5) . . no
C54 C55 1.383(5) . . no
C55 C56 1.377(6) . . no
C56 C57 1.379(5) . . 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
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C29B H29E 0.9800 . . no
C29B H29F 0.9800 . . no
C29B H29D 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C30B H30D 0.9800 . . no
C30B H30F 0.9800 . . no
C30B H30E 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31C 0.9800 . . no
C31B H31D 0.9800 . . no
C31B H31E 0.9800 . . no
C31B H31F 0.9800 . . no
C33 H33C 0.9800 . . no
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C33B H33D 0.9800 . . no
C33B H33E 0.9800 . . no
C33B H33F 0.9800 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C34B H34D 0.9800 . . no
C34B H34E 0.9800 . . no
C34B H34F 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C35B H35E 0.9800 . . no
C35B H35F 0.9800 . . no
C35B H35D 0.9800 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C37B H37D 0.9800 . . no
C37B H37F 0.9700 . . no
C37B H37E 0.9900 . . no
C38 H38B 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38C 0.9800 . . no
C38B H38D 0.9800 . . no
C38B H38E 0.9800 . . no
C38B H38F 0.9800 . . no
C39 H39C 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39B H39D 0.9800 . . no
C39B H39E 0.9800 . . no
C39B H39F 0.9800 . . no
C58 C59 1.38(2) . . no
C58 C63 1.312(17) . . no
C58 C64 1.53(2) . . no
C59 C60 1.31(2) . . no
C60 C61 1.311(16) . . no
C61 C62 1.385(13) . . no
C62 C63 1.424(14) . . no
C59 H59 0.9500 . . no
C60 H60 0.9500 . . no
C61 H61 0.9500 . . no
C62 H62 0.9500 . . no
C63 H63 0.9500 . . no
C64 H64A 0.9800 . . no
C64 H64B 0.9800 . . no
C64 H64C 0.9800 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 F14 0.9500 2.4100 3.289(5) 154.00 5_565 yes
C10 H10 F11 1.0000 2.4300 3.388(5) 160.00 . yes
C10 H10 N2 1.0000 2.5200 2.895(5) 102.00 . yes
C13 H13 N2 1.0000 2.4500 2.914(4) 108.00 . yes
C22 H22 F11 1.0000 2.4400 3.077(4) 121.00 . yes
C22 H22 N3 1.0000 2.4900 2.958(4) 108.00 . yes
C25 H25 N1 1.0000 2.5600 3.406(4) 142.00 . yes
C35 H35A N1 0.9800 2.5700 3.495(8) 158.00 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Si1 N1 C1 158.4(5) . . . . no
B1 Si1 N1 C1 -28.1(6) . . . . no
O1 Si1 B1 C40 108.2(2) . . . . no
O1 Si1 B1 C46 -10.1(3) . . . . no
O1 Si1 B1 C52 -131.4(2) . . . . no
N1 Si1 B1 C40 -65.2(3) . . . . no
N1 Si1 B1 C46 176.5(2) . . . . no
N1 Si1 B1 C52 55.2(3) . . . . no
O1 Si2 C28 C29 76.4(4) . . . . no
O1 Si2 C28 C30 -40.2(5) . . . . no
O1 Si2 C28 C31 -165.5(8) . . . . no
C32 Si2 C28 C29 -168.1(4) . . . . no
C32 Si2 C28 C30 75.4(5) . . . . no
C32 Si2 C28 C31 -49.9(8) . . . . no
C36 Si2 C28 C29 -41.3(5) . . . . no
C36 Si2 C28 C30 -157.9(4) . . . . no
C36 Si2 C28 C31 76.9(8) . . . . no
O1 Si2 C32 C33 71.9(5) . . . . no
O1 Si2 C32 C34 -167.4(5) . . . . no
O1 Si2 C32 C35 -47.9(4) . . . . no
C28 Si2 C32 C33 -42.3(5) . . . . no
C28 Si2 C32 C34 78.5(6) . . . . no
C28 Si2 C32 C35 -162.0(4) . . . . no
C36 Si2 C32 C33 -171.6(4) . . . . no
C36 Si2 C32 C34 -50.9(6) . . . . no
C36 Si2 C32 C35 68.6(4) . . . . no
O1 Si2 C36 C37 -161.9(7) . . . . no
O1 Si2 C36 C38 74.3(4) . . . . no
O1 Si2 C36 C39 -43.2(6) . . . . no
C28 Si2 C36 C37 -44.6(7) . . . . no
C28 Si2 C36 C38 -168.4(4) . . . . no
C28 Si2 C36 C39 74.1(6) . . . . no
C32 Si2 C36 C37 80.8(7) . . . . no
C32 Si2 C36 C38 -43.0(5) . . . . no
C32 Si2 C36 C39 -160.5(6) . . . . no
Si1 N1 C1 N2 -96.4(5) . . . . no
Si1 N1 C1 N3 85.4(6) . . . . no
C2 N2 C1 N1 -179.6(3) . . . . no
C2 N2 C1 N3 -1.0(3) . . . . no
C4 N2 C1 N1 -15.6(5) . . . . no
C4 N2 C1 N3 163.0(3) . . . . no
C1 N2 C2 C3 0.7(4) . . . . no
C4 N2 C2 C3 -164.0(3) . . . . no
C1 N2 C4 C5 85.6(5) . . . . no
C1 N2 C4 C9 -97.2(4) . . . . no
C2 N2 C4 C5 -112.4(4) . . . . no
C2 N2 C4 C9 64.8(5) . . . . no
C3 N3 C1 N1 179.5(3) . . . . no
C3 N3 C1 N2 1.0(3) . . . . no
C16 N3 C1 N1 1.2(5) . . . . no
C16 N3 C1 N2 -177.3(3) . . . . no
C1 N3 C3 C2 -0.6(4) . . . . no
C16 N3 C3 C2 177.8(3) . . . . no
C1 N3 C16 C17 -118.9(4) . . . . no
C1 N3 C16 C21 67.2(4) . . . . no
C3 N3 C16 C17 63.0(4) . . . . no
C3 N3 C16 C21 -110.9(4) . . . . no
N2 C2 C3 N3 0.0(4) . . . . no
N2 C4 C5 C6 178.1(4) . . . . no
N2 C4 C5 C10 3.0(6) . . . . no
C9 C4 C5 C6 1.1(7) . . . . no
C9 C4 C5 C10 -174.1(4) . . . . no
N2 C4 C9 C8 -177.0(4) . . . . no
N2 C4 C9 C13 0.9(6) . . . . no
C5 C4 C9 C8 0.1(7) . . . . no
C5 C4 C9 C13 178.0(4) . . . . no
C4 C5 C6 C7 -1.7(7) . . . . no
C10 C5 C6 C7 173.5(5) . . . . no
C4 C5 C10 C11 -153.2(4) . . . . no
C4 C5 C10 C12 82.3(5) . . . . no
C6 C5 C10 C11 31.9(6) . . . . no
C6 C5 C10 C12 -92.7(5) . . . . no
C5 C6 C7 C8 1.0(8) . . . . no
C6 C7 C8 C9 0.3(8) . . . . no
C7 C8 C9 C4 -0.8(7) . . . . no
C7 C8 C9 C13 -178.8(5) . . . . no
C4 C9 C13 C14 -103.6(5) . . . . no
C4 C9 C13 C15 134.2(5) . . . . no
C8 C9 C13 C14 74.3(5) . . . . no
C8 C9 C13 C15 -48.0(6) . . . . no
N3 C16 C17 C18 -177.4(3) . . . . no
N3 C16 C17 C22 -1.9(5) . . . . no
C21 C16 C17 C18 -3.6(5) . . . . no
C21 C16 C17 C22 171.9(3) . . . . no
N3 C16 C21 C20 177.8(3) . . . . no
N3 C16 C21 C25 2.0(5) . . . . no
C17 C16 C21 C20 4.1(5) . . . . no
C17 C16 C21 C25 -171.8(3) . . . . no
C16 C17 C18 C19 0.8(6) . . . . no
C22 C17 C18 C19 -175.0(4) . . . . no
C16 C17 C22 C23 131.1(4) . . . . no
C16 C17 C22 C24 -106.8(4) . . . . no
C18 C17 C22 C23 -53.4(4) . . . . no
C18 C17 C22 C24 68.7(4) . . . . no
C17 C18 C19 C20 1.5(6) . . . . no
C18 C19 C20 C21 -1.0(6) . . . . no
C19 C20 C21 C16 -1.7(6) . . . . no
C19 C20 C21 C25 174.2(4) . . . . no
C16 C21 C25 C26 -160.9(3) . . . . no
C16 C21 C25 C27 75.4(4) . . . . no
C20 C21 C25 C26 23.3(5) . . . . no
C20 C21 C25 C27 -100.3(4) . . . . no
C45 C40 C41 F1 -178.8(3) . . . . no
C45 C40 C41 C42 1.3(6) . . . . no
B1 C40 C41 F1 6.4(5) . . . . no
B1 C40 C41 C42 -173.6(4) . . . . no
C41 C40 C45 F5 -178.0(4) . . . . no
C41 C40 C45 C44 -0.7(6) . . . . no
B1 C40 C45 F5 -3.5(6) . . . . no
B1 C40 C45 C44 173.9(4) . . . . no
C41 C40 B1 C46 84.2(4) . . . . no
C41 C40 B1 Si1 -30.2(4) . . . . no
C45 C40 B1 Si1 155.8(3) . . . . no
C45 C40 B1 C52 31.5(5) . . . . no
C45 C40 B1 C46 -89.9(4) . . . . no
C41 C40 B1 C52 -154.4(3) . . . . no
F1 C41 C42 F2 -0.6(5) . . . . no
C40 C41 C42 C43 -0.9(6) . . . . no
F1 C41 C42 C43 179.2(4) . . . . no
C40 C41 C42 F2 179.4(4) . . . . no
C41 C42 C43 C44 -0.2(6) . . . . no
C41 C42 C43 F3 -179.2(4) . . . . no
F2 C42 C43 C44 179.6(4) . . . . no
F2 C42 C43 F3 0.5(6) . . . . no
C42 C43 C44 F4 180.0(4) . . . . no
F3 C43 C44 C45 179.8(4) . . . . no
F3 C43 C44 F4 -1.0(7) . . . . no
C42 C43 C44 C45 0.7(7) . . . . no
F4 C44 C45 C40 -179.5(4) . . . . no
F4 C44 C45 F5 -2.0(6) . . . . no
C43 C44 C45 F5 177.2(4) . . . . no
C43 C44 C45 C40 -0.3(7) . . . . no
C51 C46 C47 C48 -1.4(5) . . . . no
C51 C46 C47 F6 -179.7(3) . . . . no
C47 C46 B1 Si1 123.6(3) . . . . no
C51 C46 B1 Si1 -66.9(3) . . . . no
C47 C46 B1 C40 12.4(4) . . . . no
C51 C46 B1 C40 -178.1(3) . . . . no
C47 C46 B1 C52 -110.3(4) . . . . no
C51 C46 B1 C52 59.2(4) . . . . no
B1 C46 C51 F10 7.3(5) . . . . no
B1 C46 C51 C50 -170.3(3) . . . . no
C47 C46 C51 F10 178.2(3) . . . . no
B1 C46 C47 F6 -9.7(5) . . . . no
B1 C46 C47 C48 168.6(3) . . . . no
C47 C46 C51 C50 0.6(5) . . . . no
F6 C47 C48 F7 1.5(6) . . . . no
F6 C47 C48 C49 -179.7(4) . . . . no
C46 C47 C48 F7 -177.0(4) . . . . no
C46 C47 C48 C49 1.9(6) . . . . no
C47 C48 C49 F8 178.8(4) . . . . no
C47 C48 C49 C50 -1.5(7) . . . . no
F7 C48 C49 F8 -2.4(7) . . . . no
F7 C48 C49 C50 177.4(4) . . . . no
F8 C49 C50 F9 0.4(6) . . . . no
C48 C49 C50 C51 0.7(6) . . . . no
F8 C49 C50 C51 -179.5(4) . . . . no
C48 C49 C50 F9 -179.4(4) . . . . no
F9 C50 C51 F10 2.2(6) . . . . no
F9 C50 C51 C46 179.8(4) . . . . no
C49 C50 C51 F10 -177.9(4) . . . . no
C49 C50 C51 C46 -0.3(6) . . . . no
C53 C52 C57 C56 2.2(5) . . . . no
B1 C52 C57 F15 -0.7(5) . . . . no
B1 C52 C57 C56 177.0(3) . . . . no
C57 C52 B1 C40 -99.4(4) . . . . no
C57 C52 C53 F11 175.3(3) . . . . no
C57 C52 C53 C54 -1.9(5) . . . . no
B1 C52 C53 F11 0.2(5) . . . . no
B1 C52 C53 C54 -176.9(3) . . . . no
C53 C52 C57 F15 -175.6(3) . . . . no
C53 C52 B1 Si1 -40.6(4) . . . . no
C57 C52 B1 Si1 145.0(3) . . . . no
C53 C52 B1 C40 75.0(4) . . . . no
C53 C52 B1 C46 -161.2(3) . . . . no
C57 C52 B1 C46 24.4(4) . . . . no
C52 C53 C54 C55 0.4(5) . . . . no
C52 C53 C54 F12 178.7(3) . . . . no
F11 C53 C54 F12 1.4(5) . . . . no
F11 C53 C54 C55 -176.9(3) . . . . no
F12 C54 C55 C56 -177.3(3) . . . . no
F12 C54 C55 F13 0.4(5) . . . . no
C53 C54 C55 F13 178.7(3) . . . . no
C53 C54 C55 C56 1.0(5) . . . . no
F13 C55 C56 F14 -0.8(5) . . . . no
C54 C55 C56 C57 -0.7(5) . . . . no
F13 C55 C56 C57 -178.5(3) . . . . no
C54 C55 C56 F14 177.0(3) . . . . no
F14 C56 C57 F15 -0.7(4) . . . . no
F14 C56 C57 C52 -178.6(3) . . . . no
C55 C56 C57 F15 176.9(3) . . . . no
C55 C56 C57 C52 -1.0(5) . . . . no
C63 C58 C59 C60 -4(2) . . . . no
C64 C58 C59 C60 174.8(14) . . . . no
C59 C58 C63 C62 -2.4(17) . . . . no
C64 C58 C63 C62 178.6(12) . . . . no
C58 C59 C60 C61 8(2) . . . . no
C59 C60 C61 C62 -4.8(17) . . . . no
C60 C61 C62 C63 -1.5(13) . . . . no
C61 C62 C63 C58 5.1(14) . . . . no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.134 1067 234 ' '
