#------------------------------------------------------------------------------
#$Date: 2020-05-06 03:11:45 +0300 (Wed, 06 May 2020) $
#$Revision: 251799 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/81/4038167.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_4038167
loop_
_publ_author_name
'Shimada, Takahide'
'Mori, Shigeki'
'Ishida, Masatoshi'
'Furuta, Hiroyuki'
_publ_section_title
;
 Regioselectively α- and β-alkynylated BODIPY dyes via gold(I)-catalyzed
 direct C-H functionalization and their photophysical properties.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              587
_journal_page_last               595
_journal_paper_doi               10.3762/bjoc.16.53
_journal_volume                  16
_journal_year                    2020
_chemical_formula_moiety         'C44 H65 B F2 N2 Si2'
_chemical_formula_sum            'C44 H65 B F2 N2 Si2'
_chemical_formula_weight         726.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.114(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.9498(8)
_cell_length_b                   21.4322(5)
_cell_length_c                   12.1761(3)
_cell_measurement_reflns_used    28428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.23
_cell_measurement_theta_min      1.90
_cell_volume                     8721.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3.2 (Rigaku, 2019)'
_computing_publication_material  'CrystalStructure 4.3.2 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            74283
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.699
_diffrn_source                   'rotating anode X-ray generator'
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 5331 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         21044
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0872P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                15105
_reflns_number_total             21044
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1860-5397-16-53-S3.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 4038167--4038168.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4038167
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.999
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.13874(4) 0.69269(7) -0.22632(11) 0.0204(3) Uani 1 1 d . . . . .
Si2 Si 0.14562(4) 0.31160(7) 0.87190(11) 0.0225(3) Uani 1 1 d . . . . .
Si3 Si 0.35862(5) 0.69271(7) -0.35632(12) 0.0244(3) Uani 1 1 d . . . . .
Si4 Si 0.35887(4) 0.31366(7) 0.74245(11) 0.0233(3) Uani 1 1 d . . . . .
F1 F 0.20332(9) 0.45844(15) 0.3087(2) 0.0294(7) Uani 1 1 d . . . . .
F2 F 0.20489(9) 0.55000(15) 0.4028(2) 0.0297(8) Uani 1 1 d . . . . .
F3 F 0.29315(9) 0.46156(15) 0.1222(2) 0.0304(8) Uani 1 1 d . . . . .
F4 F 0.29791(8) 0.55368(15) 0.2174(2) 0.0285(7) Uani 1 1 d . . . . .
N1 N 0.15259(12) 0.5348(2) 0.2433(3) 0.0200(9) Uani 1 1 d . . . . .
N2 N 0.15286(12) 0.4766(2) 0.4199(3) 0.0171(9) Uani 1 1 d . . . . .
N3 N 0.34654(12) 0.53225(19) 0.0994(3) 0.0182(9) Uani 1 1 d . . . . .
N4 N 0.34759(12) 0.4738(2) 0.2769(3) 0.0184(9) Uani 1 1 d . . . . .
C1 C 0.16453(16) 0.5650(3) 0.1597(4) 0.0220(11) Uani 1 1 d . . . . .
C2 C 0.13049(16) 0.5835(2) 0.0823(4) 0.0209(11) Uani 1 1 d . . . . .
C3 C 0.09641(15) 0.5646(2) 0.1218(4) 0.0190(11) Uani 1 1 d . . . . .
C4 C 0.11064(14) 0.5327(2) 0.2253(4) 0.0189(11) Uani 1 1 d . . . . .
C5 C 0.09019(16) 0.5022(2) 0.2979(4) 0.0171(11) Uani 1 1 d . . . . .
C6 C 0.11072(14) 0.4734(2) 0.3953(4) 0.0186(11) Uani 1 1 d . . . . .
C7 C 0.09718(15) 0.4389(2) 0.4806(4) 0.0188(11) Uani 1 1 d . . . . .
C8 C 0.13151(15) 0.4219(3) 0.5558(4) 0.0207(11) Uani 1 1 d . . . . .
C9 C 0.16517(15) 0.4465(2) 0.5159(4) 0.0193(11) Uani 1 1 d . . . . .
C10 C 0.20715(15) 0.5767(3) 0.1508(5) 0.0288(13) Uani 1 1 d . . . . .
H10A H 0.208352 0.605928 0.089621 0.035 Uiso 1 1 calc R U . . .
H10B H 0.219876 0.537249 0.136010 0.035 Uiso 1 1 calc R U . . .
H10C H 0.221227 0.594525 0.220916 0.035 Uiso 1 1 calc R U . . .
C11 C 0.13207(15) 0.6169(3) -0.0192(4) 0.0211(11) Uani 1 1 d . . . . .
C12 C 0.13400(16) 0.6447(3) -0.1038(4) 0.0229(12) Uani 1 1 d . . . . .
C13 C 0.16940(18) 0.6492(3) -0.3160(5) 0.0307(13) Uani 1 1 d . . . . .
H13 H 0.176331 0.679466 -0.372112 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1470(2) 0.5953(3) -0.3804(6) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.137437 0.566602 -0.328186 0.064 Uiso 1 1 calc R U . . .
H14B H 0.165003 0.572981 -0.421567 0.064 Uiso 1 1 calc R U . . .
H14C H 0.124125 0.611562 -0.433073 0.064 Uiso 1 1 calc R U . . .
C15 C 0.20884(17) 0.6252(3) -0.2486(5) 0.0424(16) Uani 1 1 d . . . . .
H15A H 0.223705 0.602532 -0.298049 0.051 Uiso 1 1 calc R U . . .
H15B H 0.203190 0.597111 -0.189719 0.051 Uiso 1 1 calc R U . . .
H15C H 0.224850 0.660544 -0.214798 0.051 Uiso 1 1 calc R U . . .
C16 C 0.16405(18) 0.7679(3) -0.1711(5) 0.0339(13) Uani 1 1 d . . . . .
H16 H 0.142583 0.796688 -0.155148 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1938(2) 0.7595(3) -0.0615(6) 0.0479(17) Uani 1 1 d . . . . .
H17A H 0.214737 0.729952 -0.073068 0.057 Uiso 1 1 calc R U . . .
H17B H 0.179668 0.743276 -0.003879 0.057 Uiso 1 1 calc R U . . .
H17C H 0.205970 0.799789 -0.037554 0.057 Uiso 1 1 calc R U . . .
C18 C 0.18516(18) 0.8004(3) -0.2554(6) 0.0473(17) Uani 1 1 d . . . . .
H18A H 0.207612 0.774610 -0.269433 0.057 Uiso 1 1 calc R U . . .
H18B H 0.195204 0.840964 -0.225776 0.057 Uiso 1 1 calc R U . . .
H18C H 0.166288 0.806446 -0.325275 0.057 Uiso 1 1 calc R U . . .
C19 C 0.08577(16) 0.7055(3) -0.3052(4) 0.0291(13) Uani 1 1 d . . . . .
H19 H 0.076964 0.664863 -0.341914 0.035 Uiso 1 1 calc R U . . .
C20 C 0.08422(19) 0.7532(4) -0.3985(6) 0.0473(19) Uani 1 1 d . . . . .
H20A H 0.090620 0.794618 -0.366194 0.057 Uiso 1 1 calc R U . . .
H20B H 0.057320 0.753718 -0.443631 0.057 Uiso 1 1 calc R U . . .
H20C H 0.103734 0.741906 -0.445620 0.057 Uiso 1 1 calc R U . . .
C21 C 0.05580(18) 0.7210(4) -0.2294(5) 0.0465(18) Uani 1 1 d . . . . .
H21A H 0.028533 0.716833 -0.271401 0.056 Uiso 1 1 calc R U . . .
H21B H 0.060100 0.763975 -0.202270 0.056 Uiso 1 1 calc R U . . .
H21C H 0.059513 0.692290 -0.165806 0.056 Uiso 1 1 calc R U . . .
C22 C 0.05448(15) 0.5754(3) 0.0641(4) 0.0247(12) Uani 1 1 d . . . . .
H22A H 0.054640 0.600886 -0.002707 0.030 Uiso 1 1 calc R U . . .
H22B H 0.039599 0.597269 0.114545 0.030 Uiso 1 1 calc R U . . .
H22C H 0.041627 0.535272 0.042497 0.030 Uiso 1 1 calc R U . . .
C23 C 0.04556(16) 0.4984(2) 0.2728(4) 0.0174(12) Uani 1 1 d . . . . .
C24 C 0.02728(15) 0.4507(3) 0.2033(4) 0.0223(12) Uani 1 1 d . . . . .
C25 C -0.01357(15) 0.4491(3) 0.1774(4) 0.0244(12) Uani 1 1 d . . . . .
H25 H -0.025855 0.416469 0.130736 0.029 Uiso 1 1 calc R U . . .
C26 C -0.03786(17) 0.4930(3) 0.2165(5) 0.0261(13) Uani 1 1 d . . . . .
C27 C -0.01888(15) 0.5400(3) 0.2858(5) 0.0254(12) Uani 1 1 d . . . . .
H27 H -0.034799 0.570345 0.314531 0.030 Uiso 1 1 calc R U . . .
C28 C 0.02226(16) 0.5439(2) 0.3139(4) 0.0221(11) Uani 1 1 d . . . . .
C29 C 0.05237(17) 0.4025(3) 0.1565(5) 0.0308(13) Uani 1 1 d . . . . .
H29A H 0.065204 0.421676 0.098770 0.037 Uiso 1 1 calc R U . . .
H29B H 0.035199 0.368047 0.123837 0.037 Uiso 1 1 calc R U . . .
H29C H 0.072939 0.386424 0.216458 0.037 Uiso 1 1 calc R U . . .
C30 C -0.08264(16) 0.4897(3) 0.1853(6) 0.0385(16) Uani 1 1 d . . . . .
H30A H -0.091591 0.447027 0.196205 0.046 Uiso 1 1 calc R U . . .
H30B H -0.090783 0.501606 0.106933 0.046 Uiso 1 1 calc R U . . .
H30C H -0.094758 0.518345 0.232608 0.046 Uiso 1 1 calc R U . . .
C31 C 0.04176(18) 0.5960(3) 0.3905(5) 0.0343(14) Uani 1 1 d . . . . .
H31A H 0.054549 0.578090 0.461998 0.041 Uiso 1 1 calc R U . . .
H31B H 0.021290 0.626070 0.403199 0.041 Uiso 1 1 calc R U . . .
H31C H 0.061944 0.617154 0.355462 0.041 Uiso 1 1 calc R U . . .
C32 C 0.05536(15) 0.4236(3) 0.4947(4) 0.0237(12) Uani 1 1 d . . . . .
H32A H 0.056079 0.392796 0.554592 0.028 Uiso 1 1 calc R U . . .
H32B H 0.040618 0.406298 0.424921 0.028 Uiso 1 1 calc R U . . .
H32C H 0.041985 0.461535 0.513949 0.028 Uiso 1 1 calc R U . . .
C33 C 0.13434(15) 0.3841(3) 0.6546(4) 0.0215(12) Uani 1 1 d . . . . .
C34 C 0.13904(16) 0.3529(2) 0.7372(4) 0.0213(11) Uani 1 1 d . . . . .
C35 C 0.16863(18) 0.2327(3) 0.8566(5) 0.0348(14) Uani 1 1 d . . . . .
H35 H 0.174484 0.214026 0.933073 0.042 Uiso 1 1 calc R U . . .
C36 C 0.14070(19) 0.1879(3) 0.7852(5) 0.0428(15) Uani 1 1 d . . . . .
H36A H 0.154704 0.148602 0.777718 0.051 Uiso 1 1 calc R U . . .
H36B H 0.131956 0.206276 0.711175 0.051 Uiso 1 1 calc R U . . .
H36C H 0.117338 0.179972 0.820297 0.051 Uiso 1 1 calc R U . . .
C37 C 0.2084(2) 0.2370(4) 0.8161(7) 0.058(2) Uani 1 1 d . . . . .
H37A H 0.203907 0.252453 0.739100 0.070 Uiso 1 1 calc R U . . .
H37B H 0.220818 0.195644 0.818941 0.070 Uiso 1 1 calc R U . . .
H37C H 0.226147 0.265826 0.863979 0.070 Uiso 1 1 calc R U . . .
C38 C 0.18130(18) 0.3592(3) 0.9769(5) 0.0333(14) Uani 1 1 d . . . . .
H38 H 0.198216 0.328408 1.025900 0.040 Uiso 1 1 calc R U . . .
C39 C 0.2103(2) 0.3983(4) 0.9206(6) 0.072(3) Uani 1 1 d . . . . .
H39A H 0.230163 0.418191 0.977999 0.087 Uiso 1 1 calc R U . . .
H39B H 0.195193 0.430481 0.873741 0.087 Uiso 1 1 calc R U . . .
H39C H 0.223838 0.371135 0.874339 0.087 Uiso 1 1 calc R U . . .
C40 C 0.1624(2) 0.3996(3) 1.0526(6) 0.056(2) Uani 1 1 d . . . . .
H40A H 0.146252 0.431878 1.008651 0.067 Uiso 1 1 calc R U . . .
H40B H 0.183228 0.419393 1.107316 0.067 Uiso 1 1 calc R U . . .
H40C H 0.145148 0.374155 1.091427 0.067 Uiso 1 1 calc R U . . .
C41 C 0.09353(16) 0.3056(3) 0.9096(4) 0.0284(12) Uani 1 1 d . . . . .
H41 H 0.087246 0.347766 0.937269 0.034 Uiso 1 1 calc R U . . .
C42 C 0.06058(17) 0.2908(3) 0.8115(5) 0.0379(15) Uani 1 1 d . . . . .
H42A H 0.034606 0.291830 0.836102 0.045 Uiso 1 1 calc R U . . .
H42B H 0.065034 0.249224 0.782633 0.045 Uiso 1 1 calc R U . . .
H42C H 0.060848 0.321886 0.752581 0.045 Uiso 1 1 calc R U . . .
C43 C 0.09259(19) 0.2601(3) 1.0059(5) 0.0422(16) Uani 1 1 d . . . . .
H43A H 0.101257 0.218773 0.985412 0.051 Uiso 1 1 calc R U . . .
H43B H 0.065278 0.257465 1.021490 0.051 Uiso 1 1 calc R U . . .
H43C H 0.110617 0.275003 1.072567 0.051 Uiso 1 1 calc R U . . .
C44 C 0.20755(15) 0.4411(3) 0.5720(4) 0.0286(12) Uani 1 1 d . . . . .
H44A H 0.210130 0.406988 0.626308 0.034 Uiso 1 1 calc R U . . .
H44B H 0.216051 0.480309 0.610393 0.034 Uiso 1 1 calc R U . . .
H44C H 0.224434 0.432500 0.516196 0.034 Uiso 1 1 calc R U . . .
C45 C 0.33407(16) 0.5629(2) 0.0044(4) 0.0208(11) Uani 1 1 d . . . . .
C46 C 0.36702(16) 0.5821(3) -0.0420(4) 0.0212(12) Uani 1 1 d . . . . .
C47 C 0.40198(15) 0.5625(2) 0.0303(4) 0.0197(11) Uani 1 1 d . . . . .
C48 C 0.38848(15) 0.5308(2) 0.1188(4) 0.0198(11) Uani 1 1 d . . . . .
C49 C 0.40923(15) 0.5008(2) 0.2142(4) 0.0172(11) Uani 1 1 d . . . . .
C50 C 0.38933(14) 0.4724(2) 0.2908(4) 0.0166(10) Uani 1 1 d . . . . .
C51 C 0.40331(15) 0.4384(3) 0.3909(4) 0.0201(11) Uani 1 1 d . . . . .
C52 C 0.36978(15) 0.4200(2) 0.4336(4) 0.0184(11) Uani 1 1 d . . . . .
C53 C 0.33553(15) 0.4442(3) 0.3622(4) 0.0212(11) Uani 1 1 d . . . . .
C54 C 0.29078(16) 0.5740(3) -0.0429(4) 0.0317(14) Uani 1 1 d . . . . .
H54A H 0.287697 0.581022 -0.123459 0.038 Uiso 1 1 calc R U . . .
H54B H 0.281294 0.610703 -0.007279 0.038 Uiso 1 1 calc R U . . .
H54C H 0.275059 0.537413 -0.028757 0.038 Uiso 1 1 calc R U . . .
C55 C 0.36522(15) 0.6158(3) -0.1443(4) 0.0226(12) Uani 1 1 d . . . . .
C56 C 0.36301(16) 0.6444(3) -0.2298(4) 0.0246(12) Uani 1 1 d . . . . .
C57 C 0.32835(19) 0.6497(3) -0.4755(5) 0.0341(14) Uani 1 1 d . . . . .
H57 H 0.322915 0.679491 -0.539568 0.041 Uiso 1 1 calc R U . . .
C58 C 0.3498(2) 0.5940(3) -0.5146(6) 0.0502(19) Uani 1 1 d . . . . .
H58A H 0.333351 0.575976 -0.581164 0.060 Uiso 1 1 calc R U . . .
H58B H 0.354507 0.562608 -0.455270 0.060 Uiso 1 1 calc R U . . .
H58C H 0.375531 0.607565 -0.532623 0.060 Uiso 1 1 calc R U . . .
C59 C 0.28786(19) 0.6295(3) -0.4500(6) 0.0507(18) Uani 1 1 d . . . . .
H59A H 0.273748 0.604507 -0.512108 0.061 Uiso 1 1 calc R U . . .
H59B H 0.271925 0.666463 -0.439814 0.061 Uiso 1 1 calc R U . . .
H59C H 0.291867 0.604414 -0.381577 0.061 Uiso 1 1 calc R U . . .
C60 C 0.33428(18) 0.7684(3) -0.3245(5) 0.0360(14) Uani 1 1 d . . . . .
H60 H 0.356078 0.796991 -0.288511 0.043 Uiso 1 1 calc R U . . .
C61 C 0.31243(19) 0.8012(3) -0.4295(5) 0.0433(15) Uani 1 1 d . . . . .
H61A H 0.303427 0.842426 -0.409550 0.052 Uiso 1 1 calc R U . . .
H61B H 0.289234 0.776173 -0.462943 0.052 Uiso 1 1 calc R U . . .
H61C H 0.330638 0.805826 -0.483092 0.052 Uiso 1 1 calc R U . . .
C62 C 0.30465(19) 0.7609(3) -0.2429(5) 0.0428(16) Uani 1 1 d . . . . .
H62A H 0.283467 0.731624 -0.274262 0.051 Uiso 1 1 calc R U . . .
H62B H 0.292776 0.801508 -0.231099 0.051 Uiso 1 1 calc R U . . .
H62C H 0.318855 0.744818 -0.171499 0.051 Uiso 1 1 calc R U . . .
C63 C 0.41167(18) 0.7051(3) -0.3826(5) 0.0336(14) Uani 1 1 d . . . . .
H63 H 0.420211 0.665104 -0.413658 0.040 Uiso 1 1 calc R U . . .
C64 C 0.4136(2) 0.7555(4) -0.4705(6) 0.054(2) Uani 1 1 d . . . . .
H64A H 0.440213 0.755563 -0.491093 0.065 Uiso 1 1 calc R U . . .
H64B H 0.408357 0.796420 -0.439934 0.065 Uiso 1 1 calc R U . . .
H64C H 0.393374 0.746954 -0.536724 0.065 Uiso 1 1 calc R U . . .
C65 C 0.44179(19) 0.7193(3) -0.2794(5) 0.0446(17) Uani 1 1 d . . . . .
H65A H 0.435753 0.760016 -0.249637 0.054 Uiso 1 1 calc R U . . .
H65B H 0.468695 0.720178 -0.298170 0.054 Uiso 1 1 calc R U . . .
H65C H 0.440528 0.686995 -0.223162 0.054 Uiso 1 1 calc R U . . .
C66 C 0.44368(15) 0.5748(3) 0.0118(4) 0.0255(13) Uani 1 1 d . . . . .
H66A H 0.458760 0.596104 0.077186 0.031 Uiso 1 1 calc R U . . .
H66B H 0.442840 0.601225 -0.054236 0.031 Uiso 1 1 calc R U . . .
H66C H 0.456782 0.535168 0.000451 0.031 Uiso 1 1 calc R U . . .
C67 C 0.45422(16) 0.4991(2) 0.2306(4) 0.0185(12) Uani 1 1 d . . . . .
C68 C 0.47290(14) 0.4516(3) 0.1795(4) 0.0211(11) Uani 1 1 d . . . . .
C69 C 0.51463(16) 0.4514(3) 0.1949(5) 0.0283(13) Uani 1 1 d . . . . .
H69 H 0.527866 0.419291 0.161679 0.034 Uiso 1 1 calc R U . . .
C70 C 0.53725(17) 0.4972(3) 0.2581(5) 0.0296(14) Uani 1 1 d . . . . .
C71 C 0.51864(16) 0.5433(3) 0.3076(5) 0.0284(13) Uani 1 1 d . . . . .
H71 H 0.534285 0.574488 0.350384 0.034 Uiso 1 1 calc R U . . .
C72 C 0.47610(15) 0.5453(3) 0.2959(4) 0.0243(12) Uani 1 1 d . . . . .
C73 C 0.44951(17) 0.4030(3) 0.1108(5) 0.0335(14) Uani 1 1 d . . . . .
H73A H 0.467700 0.371237 0.090410 0.040 Uiso 1 1 calc R U . . .
H73B H 0.434434 0.421956 0.043027 0.040 Uiso 1 1 calc R U . . .
H73C H 0.430872 0.383523 0.153544 0.040 Uiso 1 1 calc R U . . .
C74 C 0.58274(17) 0.4950(3) 0.2722(7) 0.0438(18) Uani 1 1 d . . . . .
H74A H 0.590514 0.482251 0.201735 0.053 Uiso 1 1 calc R U . . .
H74B H 0.593192 0.464852 0.330649 0.053 Uiso 1 1 calc R U . . .
H74C H 0.593758 0.536404 0.293375 0.053 Uiso 1 1 calc R U . . .
C75 C 0.45641(19) 0.5961(3) 0.3517(5) 0.0387(16) Uani 1 1 d . . . . .
H75A H 0.439159 0.577528 0.399473 0.046 Uiso 1 1 calc R U . . .
H75B H 0.440261 0.622273 0.294836 0.046 Uiso 1 1 calc R U . . .
H75C H 0.476967 0.621799 0.397203 0.046 Uiso 1 1 calc R U . . .
C76 C 0.44599(15) 0.4231(3) 0.4442(4) 0.0243(12) Uani 1 1 d . . . . .
H76A H 0.445862 0.396460 0.509586 0.029 Uiso 1 1 calc R U . . .
H76B H 0.460467 0.461815 0.467403 0.029 Uiso 1 1 calc R U . . .
H76C H 0.459245 0.401163 0.390216 0.029 Uiso 1 1 calc R U . . .
C77 C 0.36742(16) 0.3841(3) 0.5302(4) 0.0232(12) Uani 1 1 d . . . . .
C78 C 0.36455(16) 0.3531(3) 0.6122(4) 0.0247(12) Uani 1 1 d . . . . .
C79 C 0.33208(19) 0.2379(3) 0.7057(5) 0.0374(15) Uani 1 1 d . . . . .
H79 H 0.327085 0.219434 0.777430 0.045 Uiso 1 1 calc R U . . .
C80 C 0.3565(2) 0.1907(3) 0.6546(6) 0.0489(17) Uani 1 1 d . . . . .
H80A H 0.364477 0.208532 0.587749 0.059 Uiso 1 1 calc R U . . .
H80B H 0.340371 0.153147 0.634188 0.059 Uiso 1 1 calc R U . . .
H80C H 0.380392 0.179753 0.708679 0.059 Uiso 1 1 calc R U . . .
C81 C 0.2910(2) 0.2485(4) 0.6334(6) 0.059(2) Uani 1 1 d . . . . .
H81A H 0.275609 0.209592 0.627972 0.071 Uiso 1 1 calc R U . . .
H81B H 0.294392 0.261801 0.558611 0.071 Uiso 1 1 calc R U . . .
H81C H 0.276635 0.280921 0.667246 0.071 Uiso 1 1 calc R U . . .
C82 C 0.41105(16) 0.3034(3) 0.8251(5) 0.0298(13) Uani 1 1 d . . . . .
H82 H 0.418998 0.344503 0.861052 0.036 Uiso 1 1 calc R U . . .
C83 C 0.44259(17) 0.2872(3) 0.7535(5) 0.0380(16) Uani 1 1 d . . . . .
H83A H 0.469062 0.285426 0.800940 0.046 Uiso 1 1 calc R U . . .
H83B H 0.442569 0.319333 0.696184 0.046 Uiso 1 1 calc R U . . .
H83C H 0.436282 0.246638 0.717680 0.046 Uiso 1 1 calc R U . . .
C84 C 0.41281(19) 0.2559(3) 0.9197(5) 0.0384(16) Uani 1 1 d . . . . .
H84A H 0.439812 0.255379 0.964293 0.046 Uiso 1 1 calc R U . . .
H84B H 0.406274 0.214304 0.888101 0.046 Uiso 1 1 calc R U . . .
H84C H 0.393490 0.267474 0.967189 0.046 Uiso 1 1 calc R U . . .
C85 C 0.32610(17) 0.3646(3) 0.8180(5) 0.0322(14) Uani 1 1 d . . . . .
H85 H 0.305630 0.336413 0.841625 0.039 Uiso 1 1 calc R U . . .
C86 C 0.30304(19) 0.4150(4) 0.7434(5) 0.055(2) Uani 1 1 d . . . . .
H86A H 0.322033 0.443785 0.718176 0.066 Uiso 1 1 calc R U . . .
H86B H 0.285792 0.438086 0.785740 0.066 Uiso 1 1 calc R U . . .
H86C H 0.286565 0.395252 0.678483 0.066 Uiso 1 1 calc R U . . .
C87 C 0.34755(19) 0.3967(3) 0.9229(5) 0.0406(15) Uani 1 1 d . . . . .
H87A H 0.327942 0.418136 0.959758 0.049 Uiso 1 1 calc R U . . .
H87B H 0.366637 0.427153 0.902931 0.049 Uiso 1 1 calc R U . . .
H87C H 0.361909 0.365530 0.973697 0.049 Uiso 1 1 calc R U . . .
C88 C 0.29337(15) 0.4402(3) 0.3788(5) 0.0284(12) Uani 1 1 d . . . . .
H88A H 0.288939 0.400001 0.413145 0.034 Uiso 1 1 calc R U . . .
H88B H 0.275492 0.443707 0.306591 0.034 Uiso 1 1 calc R U . . .
H88C H 0.287834 0.474153 0.427764 0.034 Uiso 1 1 calc R U . . .
B1 B 0.18028(18) 0.5050(3) 0.3446(5) 0.0216(13) Uani 1 1 d . . . . .
B2 B 0.31921(18) 0.5058(3) 0.1784(5) 0.0219(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C12 Si1 C13 109.2(3) . . ?
C12 Si1 C16 106.6(3) . . ?
C13 Si1 C16 111.4(3) . . ?
C12 Si1 C19 106.2(2) . . ?
C13 Si1 C19 110.4(3) . . ?
C16 Si1 C19 112.7(3) . . ?
C34 Si2 C35 109.3(3) . . ?
C34 Si2 C38 107.8(3) . . ?
C35 Si2 C38 108.8(3) . . ?
C34 Si2 C41 105.9(2) . . ?
C35 Si2 C41 112.4(3) . . ?
C38 Si2 C41 112.5(3) . . ?
C56 Si3 C57 109.0(3) . . ?
C56 Si3 C60 106.6(3) . . ?
C57 Si3 C60 112.5(3) . . ?
C56 Si3 C63 106.2(3) . . ?
C57 Si3 C63 110.2(3) . . ?
C60 Si3 C63 112.0(3) . . ?
C78 Si4 C79 108.2(3) . . ?
C78 Si4 C82 106.4(2) . . ?
C79 Si4 C82 113.3(3) . . ?
C78 Si4 C85 108.2(3) . . ?
C79 Si4 C85 108.1(3) . . ?
C82 Si4 C85 112.4(3) . . ?
C1 N1 C4 109.5(4) . . ?
C1 N1 B1 125.9(4) . . ?
C4 N1 B1 124.6(4) . . ?
C9 N2 C6 108.2(4) . . ?
C9 N2 B1 125.6(4) . . ?
C6 N2 B1 126.0(4) . . ?
C45 N3 C48 108.4(4) . . ?
C45 N3 B2 125.7(4) . . ?
C48 N3 B2 125.9(4) . . ?
C53 N4 C50 109.7(4) . . ?
C53 N4 B2 124.9(4) . . ?
C50 N4 B2 125.4(4) . . ?
N1 C1 C2 108.9(5) . . ?
N1 C1 C10 124.6(5) . . ?
C2 C1 C10 126.5(5) . . ?
C3 C2 C1 108.7(5) . . ?
C3 C2 C11 127.0(5) . . ?
C1 C2 C11 124.3(5) . . ?
C2 C3 C4 105.6(4) . . ?
C2 C3 C22 125.2(5) . . ?
C4 C3 C22 129.2(5) . . ?
C5 C4 N1 121.7(4) . . ?
C5 C4 C3 131.0(5) . . ?
N1 C4 C3 107.3(4) . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 C23 120.0(4) . . ?
C6 C5 C23 118.9(5) . . ?
C5 C6 N2 119.4(5) . . ?
C5 C6 C7 132.1(5) . . ?
N2 C6 C7 108.5(4) . . ?
C8 C7 C6 106.0(4) . . ?
C8 C7 C32 124.4(5) . . ?
C6 C7 C32 129.5(5) . . ?
C7 C8 C9 107.9(4) . . ?
C7 C8 C33 128.3(5) . . ?
C9 C8 C33 123.8(5) . . ?
N2 C9 C8 109.4(4) . . ?
N2 C9 C44 124.7(5) . . ?
C8 C9 C44 125.9(5) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 179.0(6) . . ?
C11 C12 Si1 175.3(5) . . ?
C14 C13 C15 109.4(5) . . ?
C14 C13 Si1 113.4(5) . . ?
C15 C13 Si1 112.1(4) . . ?
C14 C13 H13 107.2 . . ?
C15 C13 H13 107.2 . . ?
Si1 C13 H13 107.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 108.9(5) . . ?
C18 C16 Si1 112.9(4) . . ?
C17 C16 Si1 113.4(4) . . ?
C18 C16 H16 107.1 . . ?
C17 C16 H16 107.1 . . ?
Si1 C16 H16 107.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 111.4(5) . . ?
C20 C19 Si1 112.3(4) . . ?
C21 C19 Si1 113.4(4) . . ?
C20 C19 H19 106.4 . . ?
C21 C19 H19 106.4 . . ?
Si1 C19 H19 106.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C22 H22A 109.5 . . ?
C3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 120.3(5) . . ?
C24 C23 C5 119.3(5) . . ?
C28 C23 C5 120.3(5) . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 C29 120.7(5) . . ?
C23 C24 C29 120.5(5) . . ?
C24 C25 C26 122.9(5) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C27 117.2(5) . . ?
C25 C26 C30 121.2(6) . . ?
C27 C26 C30 121.6(6) . . ?
C28 C27 C26 122.1(5) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C23 118.6(5) . . ?
C27 C28 C31 120.4(5) . . ?
C23 C28 C31 121.0(5) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 C32 H32A 109.5 . . ?
C7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C8 176.2(6) . . ?
C33 C34 Si2 174.6(5) . . ?
C36 C35 C37 110.8(6) . . ?
C36 C35 Si2 113.4(4) . . ?
C37 C35 Si2 112.6(5) . . ?
C36 C35 H35 106.5 . . ?
C37 C35 H35 106.5 . . ?
Si2 C35 H35 106.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 C39 109.7(6) . . ?
C40 C38 Si2 115.8(4) . . ?
C39 C38 Si2 112.0(4) . . ?
C40 C38 H38 106.2 . . ?
C39 C38 H38 106.2 . . ?
Si2 C38 H38 106.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 111.0(5) . . ?
C42 C41 Si2 114.3(4) . . ?
C43 C41 Si2 111.9(4) . . ?
C42 C41 H41 106.4 . . ?
C43 C41 H41 106.4 . . ?
Si2 C41 H41 106.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C9 C44 H44A 109.5 . . ?
C9 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C9 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C46 109.9(4) . . ?
N3 C45 C54 123.4(5) . . ?
C46 C45 C54 126.6(5) . . ?
C45 C46 C47 107.7(5) . . ?
C45 C46 C55 125.7(5) . . ?
C47 C46 C55 126.5(5) . . ?
C46 C47 C48 105.6(4) . . ?
C46 C47 C66 124.6(5) . . ?
C48 C47 C66 129.8(5) . . ?
N3 C48 C49 119.7(5) . . ?
N3 C48 C47 108.4(4) . . ?
C49 C48 C47 131.8(5) . . ?
C50 C49 C48 121.7(5) . . ?
C50 C49 C67 120.2(4) . . ?
C48 C49 C67 118.1(5) . . ?
C49 C50 N4 120.9(4) . . ?
C49 C50 C51 132.1(5) . . ?
N4 C50 C51 107.0(4) . . ?
C52 C51 C50 107.0(4) . . ?
C52 C51 C76 124.3(5) . . ?
C50 C51 C76 128.7(5) . . ?
C51 C52 C77 129.3(5) . . ?
C51 C52 C53 107.7(4) . . ?
C77 C52 C53 123.0(5) . . ?
N4 C53 C52 108.5(4) . . ?
N4 C53 C88 124.5(5) . . ?
C52 C53 C88 126.9(5) . . ?
C45 C54 H54A 109.5 . . ?
C45 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C45 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C46 178.8(6) . . ?
C55 C56 Si3 176.3(5) . . ?
C58 C57 C59 109.9(5) . . ?
C58 C57 Si3 113.7(5) . . ?
C59 C57 Si3 112.0(4) . . ?
C58 C57 H57 106.9 . . ?
C59 C57 H57 106.9 . . ?
Si3 C57 H57 106.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C62 108.1(5) . . ?
C61 C60 Si3 112.8(4) . . ?
C62 C60 Si3 113.6(5) . . ?
C61 C60 H60 107.4 . . ?
C62 C60 H60 107.4 . . ?
Si3 C60 H60 107.4 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C64 109.6(5) . . ?
C65 C63 Si3 114.4(4) . . ?
C64 C63 Si3 111.9(4) . . ?
C65 C63 H63 106.9 . . ?
C64 C63 H63 106.9 . . ?
Si3 C63 H63 106.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C47 C66 H66A 109.5 . . ?
C47 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C47 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C67 C68 122.0(5) . . ?
C72 C67 C49 118.9(5) . . ?
C68 C67 C49 119.1(5) . . ?
C69 C68 C67 118.1(5) . . ?
C69 C68 C73 120.4(5) . . ?
C67 C68 C73 121.5(5) . . ?
C70 C69 C68 121.3(5) . . ?
C70 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C71 C70 C69 120.0(5) . . ?
C71 C70 C74 120.7(6) . . ?
C69 C70 C74 119.3(6) . . ?
C70 C71 C72 121.0(5) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C67 C72 C71 117.5(5) . . ?
C67 C72 C75 122.5(5) . . ?
C71 C72 C75 120.0(5) . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C51 C76 H76A 109.5 . . ?
C51 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C51 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C52 178.6(6) . . ?
C77 C78 Si4 174.3(5) . . ?
C80 C79 C81 111.9(5) . . ?
C80 C79 Si4 113.6(4) . . ?
C81 C79 Si4 111.3(5) . . ?
C80 C79 H79 106.5 . . ?
C81 C79 H79 106.5 . . ?
Si4 C79 H79 106.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C84 C82 C83 109.8(5) . . ?
C84 C82 Si4 112.8(4) . . ?
C83 C82 Si4 113.9(4) . . ?
C84 C82 H82 106.6 . . ?
C83 C82 H82 106.6 . . ?
Si4 C82 H82 106.6 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C87 C85 C86 107.4(5) . . ?
C87 C85 Si4 115.5(4) . . ?
C86 C85 Si4 113.4(4) . . ?
C87 C85 H85 106.7 . . ?
C86 C85 H85 106.7 . . ?
Si4 C85 H85 106.7 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C53 C88 H88A 109.5 . . ?
C53 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C53 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
F1 B1 F2 109.8(5) . . ?
F1 B1 N2 109.7(4) . . ?
F2 B1 N2 110.0(4) . . ?
F1 B1 N1 110.1(4) . . ?
F2 B1 N1 110.2(4) . . ?
N2 B1 N1 106.9(4) . . ?
F4 B2 F3 110.4(4) . . ?
F4 B2 N3 110.3(5) . . ?
F3 B2 N3 109.9(4) . . ?
F4 B2 N4 110.5(4) . . ?
F3 B2 N4 109.4(4) . . ?
N3 B2 N4 106.3(4) . . ?
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 C12 1.843(5) . ?
Si1 C13 1.882(6) . ?
Si1 C16 1.893(6) . ?
Si1 C19 1.904(6) . ?
Si2 C34 1.842(5) . ?
Si2 C35 1.886(6) . ?
Si2 C38 1.897(6) . ?
Si2 C41 1.907(6) . ?
Si3 C56 1.840(5) . ?
Si3 C57 1.868(6) . ?
Si3 C60 1.892(6) . ?
Si3 C63 1.902(6) . ?
Si4 C78 1.837(6) . ?
Si4 C79 1.876(6) . ?
Si4 C82 1.891(5) . ?
Si4 C85 1.907(6) . ?
F1 B1 1.384(7) . ?
F2 B1 1.387(7) . ?
F3 B2 1.392(7) . ?
F4 B2 1.386(7) . ?
N1 C1 1.328(6) . ?
N1 C4 1.403(6) . ?
N1 B1 1.551(7) . ?
N2 C9 1.335(6) . ?
N2 C6 1.411(6) . ?
N2 B1 1.542(7) . ?
N3 C45 1.333(6) . ?
N3 C48 1.402(6) . ?
N3 B2 1.556(7) . ?
N4 C53 1.341(6) . ?
N4 C50 1.398(6) . ?
N4 B2 1.559(7) . ?
C1 C2 1.414(7) . ?
C1 C10 1.491(7) . ?
C2 C3 1.389(7) . ?
C2 C11 1.437(7) . ?
C3 C4 1.441(7) . ?
C3 C22 1.491(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.408(7) . ?
C5 C23 1.495(7) . ?
C6 C7 1.415(7) . ?
C7 C8 1.399(7) . ?
C7 C32 1.497(7) . ?
C8 C9 1.420(7) . ?
C8 C33 1.440(7) . ?
C9 C44 1.485(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.202(7) . ?
C13 C14 1.524(8) . ?
C13 C15 1.531(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.520(9) . ?
C16 C17 1.536(8) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.522(8) . ?
C19 C21 1.526(8) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.400(7) . ?
C23 C28 1.403(7) . ?
C24 C25 1.367(7) . ?
C24 C29 1.514(8) . ?
C25 C26 1.389(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(8) . ?
C26 C30 1.502(7) . ?
C27 C28 1.381(7) . ?
C27 H27 0.9500 . ?
C28 C31 1.528(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.195(7) . ?
C35 C36 1.512(9) . ?
C35 C37 1.520(9) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.490(9) . ?
C38 C39 1.542(9) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.519(8) . ?
C41 C43 1.530(8) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.400(7) . ?
C45 C54 1.500(7) . ?
C46 C47 1.412(7) . ?
C46 C55 1.432(7) . ?
C47 C48 1.416(7) . ?
C47 C66 1.496(7) . ?
C48 C49 1.405(7) . ?
C49 C50 1.385(7) . ?
C49 C67 1.506(7) . ?
C50 C51 1.428(7) . ?
C51 C52 1.389(7) . ?
C51 C76 1.516(7) . ?
C52 C77 1.420(7) . ?
C52 C53 1.422(7) . ?
C53 C88 1.483(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.199(7) . ?
C57 C58 1.517(8) . ?
C57 C59 1.525(9) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.531(8) . ?
C60 C62 1.541(8) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.505(8) . ?
C63 C64 1.531(9) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C72 1.401(7) . ?
C67 C68 1.401(7) . ?
C68 C69 1.396(7) . ?
C68 C73 1.477(8) . ?
C69 C70 1.393(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.368(8) . ?
C70 C74 1.524(8) . ?
C71 C72 1.427(7) . ?
C71 H71 0.9500 . ?
C72 C75 1.501(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.217(7) . ?
C79 C80 1.509(9) . ?
C79 C81 1.531(9) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C84 1.530(8) . ?
C82 C83 1.534(8) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C87 1.519(8) . ?
C85 C86 1.535(9) . ?
C85 H85 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
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
C4 N1 C1 C2 -0.5(6) . . . . ?
B1 N1 C1 C2 178.2(5) . . . . ?
C4 N1 C1 C10 179.6(5) . . . . ?
B1 N1 C1 C10 -1.7(9) . . . . ?
N1 C1 C2 C3 1.0(6) . . . . ?
C10 C1 C2 C3 -179.1(5) . . . . ?
N1 C1 C2 C11 -179.5(5) . . . . ?
C10 C1 C2 C11 0.4(9) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C11 C2 C3 C4 179.4(5) . . . . ?
C1 C2 C3 C22 180.0(5) . . . . ?
C11 C2 C3 C22 0.5(9) . . . . ?
C1 N1 C4 C5 177.9(5) . . . . ?
B1 N1 C4 C5 -0.8(8) . . . . ?
C1 N1 C4 C3 -0.2(6) . . . . ?
B1 N1 C4 C3 -179.0(5) . . . . ?
C2 C3 C4 C5 -177.1(5) . . . . ?
C22 C3 C4 C5 1.8(10) . . . . ?
C2 C3 C4 N1 0.8(6) . . . . ?
C22 C3 C4 N1 179.6(5) . . . . ?
N1 C4 C5 C6 1.8(8) . . . . ?
C3 C4 C5 C6 179.4(5) . . . . ?
N1 C4 C5 C23 -177.0(5) . . . . ?
C3 C4 C5 C23 0.6(9) . . . . ?
C4 C5 C6 N2 1.1(7) . . . . ?
C23 C5 C6 N2 179.9(5) . . . . ?
C4 C5 C6 C7 -178.7(5) . . . . ?
C23 C5 C6 C7 0.1(9) . . . . ?
C9 N2 C6 C5 179.5(5) . . . . ?
B1 N2 C6 C5 -5.2(8) . . . . ?
C9 N2 C6 C7 -0.7(6) . . . . ?
B1 N2 C6 C7 174.6(5) . . . . ?
C5 C6 C7 C8 179.9(5) . . . . ?
N2 C6 C7 C8 0.1(6) . . . . ?
C5 C6 C7 C32 -1.6(10) . . . . ?
N2 C6 C7 C32 178.5(5) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C32 C7 C8 C9 -178.1(5) . . . . ?
C6 C7 C8 C33 -176.9(5) . . . . ?
C32 C7 C8 C33 4.5(9) . . . . ?
C6 N2 C9 C8 0.9(6) . . . . ?
B1 N2 C9 C8 -174.4(5) . . . . ?
C6 N2 C9 C44 -178.0(5) . . . . ?
B1 N2 C9 C44 6.7(8) . . . . ?
C7 C8 C9 N2 -0.9(6) . . . . ?
C33 C8 C9 N2 176.7(5) . . . . ?
C7 C8 C9 C44 178.1(5) . . . . ?
C33 C8 C9 C44 -4.4(9) . . . . ?
C12 Si1 C13 C14 73.7(5) . . . . ?
C16 Si1 C13 C14 -168.8(4) . . . . ?
C19 Si1 C13 C14 -42.8(5) . . . . ?
C12 Si1 C13 C15 -50.8(5) . . . . ?
C16 Si1 C13 C15 66.7(5) . . . . ?
C19 Si1 C13 C15 -167.3(4) . . . . ?
C12 Si1 C16 C18 156.5(4) . . . . ?
C13 Si1 C16 C18 37.5(5) . . . . ?
C19 Si1 C16 C18 -87.3(5) . . . . ?
C12 Si1 C16 C17 32.1(5) . . . . ?
C13 Si1 C16 C17 -87.0(5) . . . . ?
C19 Si1 C16 C17 148.3(4) . . . . ?
C4 C5 C23 C24 84.9(6) . . . . ?
C6 C5 C23 C24 -94.0(6) . . . . ?
C4 C5 C23 C28 -92.0(6) . . . . ?
C6 C5 C23 C28 89.1(6) . . . . ?
C28 C23 C24 C25 -0.7(8) . . . . ?
C5 C23 C24 C25 -177.6(5) . . . . ?
C28 C23 C24 C29 178.5(5) . . . . ?
C5 C23 C24 C29 1.6(7) . . . . ?
C23 C24 C25 C26 0.5(8) . . . . ?
C29 C24 C25 C26 -178.7(5) . . . . ?
C24 C25 C26 C27 -0.5(8) . . . . ?
C24 C25 C26 C30 179.5(5) . . . . ?
C25 C26 C27 C28 0.9(8) . . . . ?
C30 C26 C27 C28 -179.2(5) . . . . ?
C26 C27 C28 C23 -1.1(8) . . . . ?
C26 C27 C28 C31 -179.7(5) . . . . ?
C24 C23 C28 C27 1.0(7) . . . . ?
C5 C23 C28 C27 177.8(5) . . . . ?
C24 C23 C28 C31 179.5(5) . . . . ?
C5 C23 C28 C31 -3.6(7) . . . . ?
C34 Si2 C35 C36 -69.4(5) . . . . ?
C38 Si2 C35 C36 173.2(4) . . . . ?
C41 Si2 C35 C36 47.9(5) . . . . ?
C34 Si2 C35 C37 57.4(5) . . . . ?
C38 Si2 C35 C37 -60.1(5) . . . . ?
C41 Si2 C35 C37 174.6(5) . . . . ?
C34 Si2 C38 C40 99.4(5) . . . . ?
C35 Si2 C38 C40 -142.2(5) . . . . ?
C41 Si2 C38 C40 -17.0(6) . . . . ?
C34 Si2 C38 C39 -27.4(6) . . . . ?
C35 Si2 C38 C39 91.1(6) . . . . ?
C41 Si2 C38 C39 -143.7(5) . . . . ?
C48 N3 C45 C46 0.4(6) . . . . ?
B2 N3 C45 C46 177.3(5) . . . . ?
C48 N3 C45 C54 -179.7(5) . . . . ?
B2 N3 C45 C54 -2.7(8) . . . . ?
N3 C45 C46 C47 -0.7(6) . . . . ?
C54 C45 C46 C47 179.4(5) . . . . ?
N3 C45 C46 C55 179.4(5) . . . . ?
C54 C45 C46 C55 -0.5(9) . . . . ?
C45 C46 C47 C48 0.7(6) . . . . ?
C55 C46 C47 C48 -179.4(5) . . . . ?
C45 C46 C47 C66 -179.0(5) . . . . ?
C55 C46 C47 C66 0.9(9) . . . . ?
C45 N3 C48 C49 -179.7(5) . . . . ?
B2 N3 C48 C49 3.3(8) . . . . ?
C45 N3 C48 C47 0.0(6) . . . . ?
B2 N3 C48 C47 -176.9(5) . . . . ?
C46 C47 C48 N3 -0.4(6) . . . . ?
C66 C47 C48 N3 179.2(5) . . . . ?
C46 C47 C48 C49 179.3(5) . . . . ?
C66 C47 C48 C49 -1.1(10) . . . . ?
N3 C48 C49 C50 -0.3(8) . . . . ?
C47 C48 C49 C50 180.0(5) . . . . ?
N3 C48 C49 C67 178.7(4) . . . . ?
C47 C48 C49 C67 -1.1(9) . . . . ?
C48 C49 C50 N4 -1.3(8) . . . . ?
C67 C49 C50 N4 179.8(5) . . . . ?
C48 C49 C50 C51 178.4(5) . . . . ?
C67 C49 C50 C51 -0.5(9) . . . . ?
C53 N4 C50 C49 -179.1(5) . . . . ?
B2 N4 C50 C49 0.0(8) . . . . ?
C53 N4 C50 C51 1.1(6) . . . . ?
B2 N4 C50 C51 -179.8(5) . . . . ?
C49 C50 C51 C52 -179.3(5) . . . . ?
N4 C50 C51 C52 0.5(6) . . . . ?
C49 C50 C51 C76 0.1(10) . . . . ?
N4 C50 C51 C76 179.9(5) . . . . ?
C50 C51 C52 C77 178.5(5) . . . . ?
C76 C51 C52 C77 -1.0(9) . . . . ?
C50 C51 C52 C53 -1.7(6) . . . . ?
C76 C51 C52 C53 178.8(5) . . . . ?
C50 N4 C53 C52 -2.1(6) . . . . ?
B2 N4 C53 C52 178.7(5) . . . . ?
C50 N4 C53 C88 175.7(5) . . . . ?
B2 N4 C53 C88 -3.4(8) . . . . ?
C51 C52 C53 N4 2.4(6) . . . . ?
C77 C52 C53 N4 -177.7(5) . . . . ?
C51 C52 C53 C88 -175.4(5) . . . . ?
C77 C52 C53 C88 4.5(9) . . . . ?
C56 Si3 C57 C58 -70.9(5) . . . . ?
C60 Si3 C57 C58 171.2(5) . . . . ?
C63 Si3 C57 C58 45.3(5) . . . . ?
C56 Si3 C57 C59 54.5(5) . . . . ?
C60 Si3 C57 C59 -63.4(5) . . . . ?
C63 Si3 C57 C59 170.7(4) . . . . ?
C56 Si3 C60 C61 -155.2(4) . . . . ?
C57 Si3 C60 C61 -35.9(5) . . . . ?
C63 Si3 C60 C61 89.0(5) . . . . ?
C56 Si3 C60 C62 -31.8(5) . . . . ?
C57 Si3 C60 C62 87.6(5) . . . . ?
C63 Si3 C60 C62 -147.6(4) . . . . ?
C50 C49 C67 C72 -86.8(6) . . . . ?
C48 C49 C67 C72 94.2(6) . . . . ?
C50 C49 C67 C68 93.7(6) . . . . ?
C48 C49 C67 C68 -85.3(6) . . . . ?
C72 C67 C68 C69 -0.1(8) . . . . ?
C49 C67 C68 C69 179.3(5) . . . . ?
C72 C67 C68 C73 179.9(5) . . . . ?
C49 C67 C68 C73 -0.6(8) . . . . ?
C67 C68 C69 C70 -0.8(8) . . . . ?
C73 C68 C69 C70 179.2(5) . . . . ?
C68 C69 C70 C71 0.8(8) . . . . ?
C68 C69 C70 C74 -179.8(5) . . . . ?
C69 C70 C71 C72 0.2(8) . . . . ?
C74 C70 C71 C72 -179.2(5) . . . . ?
C68 C67 C72 C71 1.0(8) . . . . ?
C49 C67 C72 C71 -178.5(5) . . . . ?
C68 C67 C72 C75 -179.6(5) . . . . ?
C49 C67 C72 C75 0.9(8) . . . . ?
C70 C71 C72 C67 -1.0(8) . . . . ?
C70 C71 C72 C75 179.6(5) . . . . ?
C78 Si4 C79 C80 68.4(5) . . . . ?
C82 Si4 C79 C80 -49.4(5) . . . . ?
C85 Si4 C79 C80 -174.7(4) . . . . ?
C78 Si4 C79 C81 -59.0(5) . . . . ?
C82 Si4 C79 C81 -176.8(4) . . . . ?
C85 Si4 C79 C81 57.9(5) . . . . ?
C78 Si4 C82 C84 -164.0(4) . . . . ?
C79 Si4 C82 C84 -45.2(5) . . . . ?
C85 Si4 C82 C84 77.7(5) . . . . ?
C78 Si4 C82 C83 -38.0(5) . . . . ?
C79 Si4 C82 C83 80.8(5) . . . . ?
C85 Si4 C82 C83 -156.2(4) . . . . ?
C9 N2 B1 F1 60.7(6) . . . . ?
C6 N2 B1 F1 -113.8(5) . . . . ?
C9 N2 B1 F2 -60.3(7) . . . . ?
C6 N2 B1 F2 125.2(5) . . . . ?
C9 N2 B1 N1 -180.0(5) . . . . ?
C6 N2 B1 N1 5.5(7) . . . . ?
C1 N1 B1 F1 -61.9(7) . . . . ?
C4 N1 B1 F1 116.6(5) . . . . ?
C1 N1 B1 F2 59.4(7) . . . . ?
C4 N1 B1 F2 -122.1(5) . . . . ?
C1 N1 B1 N2 179.0(5) . . . . ?
C4 N1 B1 N2 -2.5(7) . . . . ?
C45 N3 B2 F4 -60.6(6) . . . . ?
C48 N3 B2 F4 115.8(5) . . . . ?
C45 N3 B2 F3 61.3(7) . . . . ?
C48 N3 B2 F3 -122.3(5) . . . . ?
C45 N3 B2 N4 179.6(5) . . . . ?
C48 N3 B2 N4 -4.0(7) . . . . ?
C53 N4 B2 F4 61.7(7) . . . . ?
C50 N4 B2 F4 -117.3(5) . . . . ?
C53 N4 B2 F3 -60.0(6) . . . . ?
C50 N4 B2 F3 121.0(5) . . . . ?
C53 N4 B2 N3 -178.6(5) . . . . ?
C50 N4 B2 N3 2.3(7) . . . . ?
