#------------------------------------------------------------------------------
#$Date: 2018-09-15 19:50:45 +0300 (Sat, 15 Sep 2018) $
#$Revision: 211025 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/81/7108149.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_7108149
loop_
_publ_author_name
'Ghadwal, Rajendra S.'
'Azhakar, Ramachandran'
'Roesky, Herbert W.'
'Pröpper, Kevin'
'Dittrich, Birger'
'Goedecke, Catharina'
'Frenking, Gernot'
_publ_section_title
;
 Donor--acceptor stabilized silaformyl chloride
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   66
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              8186
_journal_page_last               8188
_journal_paper_doi               10.1039/c2cc32887a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C45 H36.9 B Cl F15 N2 O0.9 Si0.9'
_chemical_formula_weight         976.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5187(3)
_cell_length_b                   24.0524(4)
_cell_length_c                   18.8976(3)
_cell_measurement_reflns_used    9277
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      144.049
_cell_measurement_theta_min      7.441
_cell_volume                     8871.3(2)
_computing_cell_refinement       'SAINT (Bruker 2009)'
_computing_data_collection       'APEX2 (Bruker 2009)'
_computing_data_reduction        'SAINT (Bruker 2009)'
_computing_molecular_graphics    'SHELXTL (Bruker 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC multilayer optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17134
_diffrn_reflns_theta_full        72.40
_diffrn_reflns_theta_max         72.40
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.904
_exptl_absorpt_correction_T_max  0.753579
_exptl_absorpt_correction_T_min  0.651098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3982
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1759
_refine_ls_number_reflns         17134
_refine_ls_number_restraints     7037
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0716P)²+9.6165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                16528
_reflns_number_total             17134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32887a.txt
_cod_data_source_block           raj3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C45 H36.90 B Cl F15 N2 O0.90 Si0.90'
_cod_database_code               7108149
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1_1 Cl -0.03754(3) 0.51962(2) 0.41083(3) 0.04046(14) Uani 1 1 d U . .
Si1_1 Si -0.05241(3) 0.54045(2) 0.30664(3) 0.02848(13) Uani 1 1 d DU . .
H1_1 H -0.1197(12) 0.5670(11) 0.2986(14) 0.040(7) Uiso 1 1 d D . .
O1_1 O -0.03503(7) 0.49152(6) 0.25502(8) 0.0280(3) Uani 1 1 d U . .
B1_1 B -0.05530(12) 0.43643(10) 0.22513(13) 0.0276(5) Uani 1 1 d U . .
N1_1 N -0.00875(10) 0.65464(7) 0.30896(10) 0.0300(4) Uani 1 1 d U . .
N2_1 N 0.07433(9) 0.60364(7) 0.27235(9) 0.0288(4) Uani 1 1 d U . .
F1_1 F -0.10087(8) 0.54304(6) 0.14858(8) 0.0436(3) Uani 1 1 d U . .
F2_1 F -0.19345(9) 0.54888(7) 0.04572(9) 0.0586(4) Uani 1 1 d U . .
F3_1 F -0.25695(8) 0.45625(8) -0.00422(8) 0.0571(4) Uani 1 1 d U . .
F5_1 F -0.22094(8) 0.35463(7) 0.04951(8) 0.0511(4) Uani 1 1 d U . .
F6_1 F -0.12621(8) 0.34671(6) 0.15149(7) 0.0408(3) Uani 1 1 d U . .
F7_1 F -0.16740(6) 0.47473(5) 0.31341(7) 0.0353(3) Uani 1 1 d U . .
C1_1 C 0.00905(11) 0.60140(9) 0.29394(11) 0.0275(4) Uani 1 1 d U . .
C2_1 C 0.11858(11) 0.55814(9) 0.25085(12) 0.0299(4) Uani 1 1 d U . .
C3_1 C 0.11862(12) 0.54385(9) 0.17932(12) 0.0345(5) Uani 1 1 d U . .
C4_1 C 0.06938(14) 0.57061(11) 0.12601(13) 0.0404(5) Uani 1 1 d DU . .
H4A_1 H 0.0287 0.5841 0.1527 0.049 Uiso 1 1 calc R . .
C5_1 C 0.04361(16) 0.53008(12) 0.06955(14) 0.0470(6) Uani 1 1 d DU . .
H5A_1 H 0.0227 0.4978 0.0924 0.070 Uiso 1 1 calc R . .
H5B_1 H 0.0821 0.5178 0.0406 0.070 Uiso 1 1 calc R . .
H5C_1 H 0.0094 0.5486 0.0393 0.070 Uiso 1 1 calc R . .
C6_1 C 0.10249(19) 0.62115(12) 0.09083(15) 0.0554(7) Uani 1 1 d DU . .
H6A_1 H 0.1153 0.6485 0.1271 0.083 Uiso 1 1 calc R . .
H6B_1 H 0.0699 0.6380 0.0573 0.083 Uiso 1 1 calc R . .
H6C_1 H 0.1435 0.6093 0.0655 0.083 Uiso 1 1 calc R . .
C7_1 C 0.16823(13) 0.50511(10) 0.15882(14) 0.0407(5) Uani 1 1 d U . .
H7A_1 H 0.1705 0.4938 0.1107 0.049 Uiso 1 1 calc R . .
F8_1 F -0.23390(7) 0.42012(6) 0.41300(8) 0.0431(3) Uani 1 1 d U . .
C8_1 C 0.21377(13) 0.48314(10) 0.20768(15) 0.0429(6) Uani 1 1 d U . .
H8A_1 H 0.2479 0.4579 0.1924 0.051 Uiso 1 1 calc R . .
F9_1 F -0.20720(8) 0.30992(7) 0.43730(8) 0.0493(4) Uani 1 1 d U . .
C9_1 C 0.21065(12) 0.49727(10) 0.27881(14) 0.0401(5) Uani 1 1 d U . .
H9A_1 H 0.2416 0.4807 0.3117 0.048 Uiso 1 1 calc R . .
F10_1 F -0.11024(8) 0.25793(6) 0.35877(9) 0.0482(4) Uani 1 1 d U . .
C10_1 C 0.16237(11) 0.53559(10) 0.30236(12) 0.0333(5) Uani 1 1 d U . .
F11_1 F -0.03832(7) 0.31284(5) 0.26441(8) 0.0394(3) Uani 1 1 d U . .
C11_1 C 0.15982(12) 0.55275(11) 0.37986(13) 0.0381(5) Uani 1 1 d U . .
H11A_1 H 0.1169 0.5747 0.3867 0.046 Uiso 1 1 calc R . .
F12_1 F 0.05259(7) 0.41484(6) 0.32297(8) 0.0416(3) Uani 1 1 d U . .
C12_1 C 0.15736(16) 0.50289(13) 0.42942(15) 0.0524(7) Uani 1 1 d U . .
H12A_1 H 0.1190 0.4788 0.4157 0.079 Uiso 1 1 calc R . .
H12B_1 H 0.1512 0.5158 0.4781 0.079 Uiso 1 1 calc R . .
H12C_1 H 0.2003 0.4820 0.4263 0.079 Uiso 1 1 calc R . .
F13_1 F 0.17431(8) 0.36928(7) 0.30008(11) 0.0606(5) Uani 1 1 d U . .
C13_1 C 0.22048(18) 0.59034(15) 0.39916(17) 0.0624(8) Uani 1 1 d U . .
H13A_1 H 0.2148 0.6046 0.4473 0.094 Uiso 1 1 calc R . .
H13B_1 H 0.2223 0.6215 0.3658 0.094 Uiso 1 1 calc R . .
H13C_1 H 0.2631 0.5689 0.3967 0.094 Uiso 1 1 calc R . .
F14_1 F 0.20941(9) 0.33569(8) 0.16797(13) 0.0748(6) Uani 1 1 d U . .
C14_1 C 0.09743(13) 0.65790(10) 0.27334(13) 0.0363(5) Uani 1 1 d U . .
H14A_1 H 0.1418 0.6704 0.2605 0.044 Uiso 1 1 calc R . .
F15_1 F 0.11670(10) 0.34660(8) 0.05882(11) 0.0700(5) Uani 1 1 d U . .
C15_1 C 0.04552(13) 0.68971(9) 0.29582(13) 0.0361(5) Uani 1 1 d U . .
H15A_1 H 0.0461 0.7289 0.3016 0.043 Uiso 1 1 calc R . .
F16_1 F -0.00536(8) 0.39074(6) 0.08034(8) 0.0449(3) Uani 1 1 d U . .
C16_1 C -0.07317(13) 0.67329(9) 0.33731(14) 0.0384(5) Uani 1 1 d U . .
C17_1 C -0.07608(15) 0.68213(11) 0.41048(16) 0.0487(6) Uani 1 1 d U . .
C18_1 C -0.01445(17) 0.67467(12) 0.45943(15) 0.0517(7) Uani 1 1 d U . .
H18A_1 H 0.0198 0.6512 0.4342 0.062 Uiso 1 1 calc R . .
C19_1 C -0.0318(2) 0.64534(14) 0.52877(17) 0.0664(9) Uani 1 1 d U . .
H19A_1 H -0.0546 0.6099 0.5183 0.100 Uiso 1 1 calc R . .
H19B_1 H -0.0624 0.6689 0.5565 0.100 Uiso 1 1 calc R . .
H19C_1 H 0.0104 0.6384 0.5559 0.100 Uiso 1 1 calc R . .
C20_1 C 0.0192(2) 0.73138(14) 0.47503(18) 0.0664(9) Uani 1 1 d U . .
H20A_1 H 0.0293 0.7502 0.4303 0.100 Uiso 1 1 calc R . .
H20B_1 H 0.0618 0.7257 0.5020 0.100 Uiso 1 1 calc R . .
H20C_1 H -0.0122 0.7543 0.5027 0.100 Uiso 1 1 calc R . .
C21_1 C -0.13793(19) 0.70087(15) 0.4365(2) 0.0710(9) Uani 1 1 d U . .
H21A_1 H -0.1426 0.7072 0.4858 0.085 Uiso 1 1 calc R . .
C22_1 C -0.1922(2) 0.71039(17) 0.3920(2) 0.0817(11) Uani 1 1 d U . .
H22A_1 H -0.2341 0.7233 0.4113 0.098 Uiso 1 1 calc R . .
C23_1 C -0.18818(18) 0.70178(15) 0.3197(2) 0.0708(9) Uani 1 1 d U . .
H23A_1 H -0.2271 0.7089 0.2903 0.085 Uiso 1 1 calc R . .
C24_1 C -0.12746(14) 0.68269(11) 0.28938(17) 0.0491(6) Uani 1 1 d U . .
C25_1 C -0.12080(16) 0.67382(11) 0.21050(17) 0.0523(7) Uani 1 1 d U . .
H25A_1 H -0.0852 0.6445 0.2033 0.063 Uiso 1 1 calc R . .
C25'_1 C -0.0959(2) 0.72682(14) 0.1740(2) 0.0704(9) Uani 1 1 d U . .
H25B_1 H -0.0507 0.7371 0.1929 0.106 Uiso 1 1 calc R . .
H25C_1 H -0.1284 0.7571 0.1826 0.106 Uiso 1 1 calc R . .
H25D_1 H -0.0927 0.7202 0.1229 0.106 Uiso 1 1 calc R . .
C26_1 C -0.18726(19) 0.65344(14) 0.1751(2) 0.0707(10) Uani 1 1 d U . .
H26A_1 H -0.2046 0.6211 0.2008 0.106 Uiso 1 1 calc R . .
H26B_1 H -0.1782 0.6430 0.1260 0.106 Uiso 1 1 calc R . .
H26C_1 H -0.2215 0.6832 0.1759 0.106 Uiso 1 1 calc R . .
C27_1 C -0.10960(11) 0.44415(9) 0.15806(12) 0.0299(4) Uani 1 1 d U . .
C28_1 C -0.12919(12) 0.49434(10) 0.12755(13) 0.0348(5) Uani 1 1 d U . .
C29_1 C -0.17766(13) 0.49906(11) 0.07329(14) 0.0414(5) Uani 1 1 d U . .
C30_1 C -0.20932(13) 0.45222(12) 0.04750(13) 0.0422(6) Uani 1 1 d U . .
C31_1 C -0.19146(13) 0.40126(11) 0.07502(13) 0.0394(5) Uani 1 1 d U . .
C32_1 C -0.14251(12) 0.39861(10) 0.12828(12) 0.0339(5) Uani 1 1 d U . .
C33_1 C 0.01714(11) 0.40607(9) 0.20309(12) 0.0306(4) Uani 1 1 d U . .
C34_1 C 0.06642(12) 0.39897(9) 0.25625(13) 0.0350(5) Uani 1 1 d U . .
C35_1 C 0.12930(13) 0.37452(10) 0.24553(17) 0.0452(6) Uani 1 1 d U . .
C36_1 C 0.14659(13) 0.35684(11) 0.17936(18) 0.0501(6) Uani 1 1 d U . .
C37_1 C 0.10046(15) 0.36280(11) 0.12439(17) 0.0489(6) Uani 1 1 d U . .
C38_1 C 0.03688(13) 0.38683(10) 0.13755(14) 0.0374(5) Uani 1 1 d U . .
C39_1 C -0.09616(10) 0.39863(9) 0.28536(11) 0.0270(4) Uani 1 1 d U . .
C40_1 C -0.14861(10) 0.42132(9) 0.32496(12) 0.0283(4) Uani 1 1 d U . .
C41_1 C -0.18527(11) 0.39376(10) 0.37612(12) 0.0324(5) Uani 1 1 d U . .
C42_1 C -0.17233(12) 0.33835(10) 0.38849(12) 0.0358(5) Uani 1 1 d U . .
C43_1 C -0.12255(12) 0.31246(9) 0.34892(13) 0.0352(5) Uani 1 1 d U . .
C44_1 C -0.08592(11) 0.34242(9) 0.29994(12) 0.0306(4) Uani 1 1 d U . .
Cl2_2 Cl 0.46000(6) 0.30491(4) 0.87190(5) 0.0581(2) Uani 0.80 1 d PU A .
Si2_2 Si 0.45150(4) 0.30886(4) 0.76437(5) 0.0418(2) Uani 0.80 1 d PDU . .
H2_2 H 0.3808(12) 0.3257(13) 0.7435(16) 0.033(8) Uiso 0.80 1 d PD . .
O2_2 O 0.47047(11) 0.25304(10) 0.72965(14) 0.0422(5) Uani 0.80 1 d PU A 1
B2_2 B 0.4514(2) 0.1950(2) 0.7190(2) 0.0380(9) Uani 0.80 1 d PDU A 1
F31_2 F 0.4635(3) 0.0850(2) 0.8068(3) 0.0674(16) Uani 0.80 1 d PDU A 1
F32_2 F 0.37318(19) 0.04700(13) 0.8961(2) 0.0682(9) Uani 0.80 1 d PDU A 1
F33_2 F 0.26515(16) 0.11202(14) 0.93715(17) 0.0647(8) Uani 0.80 1 d PDU A 1
F34_2 F 0.24668(13) 0.21265(11) 0.87589(15) 0.0498(6) Uani 0.80 1 d PDU A 1
F35_2 F 0.32947(13) 0.24677(11) 0.77391(16) 0.0468(6) Uani 0.80 1 d PDU A 1
F41_2 F 0.41220(17) 0.28310(15) 0.60910(18) 0.0688(8) Uani 0.80 1 d PDU A 1
F42_2 F 0.33774(19) 0.26658(18) 0.49508(17) 0.0947(10) Uani 0.80 1 d PDU A 1
F43_2 F 0.2819(2) 0.1652(2) 0.4666(2) 0.1110(13) Uani 0.80 1 d PDU A 1
F44_2 F 0.3064(2) 0.07880(18) 0.5569(2) 0.0979(13) Uani 0.80 1 d PDU A 1
F45_2 F 0.38496(16) 0.09358(13) 0.67020(16) 0.0619(7) Uani 0.80 1 d PDU A 1
F51_2 F 0.51821(14) 0.13155(13) 0.59505(15) 0.0585(7) Uani 0.80 1 d PU A 1
F52_2 F 0.64478(15) 0.09258(15) 0.59613(17) 0.0731(8) Uani 0.80 1 d PU A 1
F53_2 F 0.7258(2) 0.10201(15) 0.7148(2) 0.0630(9) Uani 0.80 1 d PU A 1
F54_2 F 0.67512(18) 0.15148(16) 0.83296(19) 0.0560(8) Uani 0.80 1 d PU A 1
F55_2 F 0.54808(12) 0.19044(11) 0.83291(13) 0.0507(6) Uani 0.80 1 d PU A 1
C79_2 C 0.4042(2) 0.16940(17) 0.7852(2) 0.0395(7) Uani 0.80 1 d PDU A 1
C80_2 C 0.34592(19) 0.19786(16) 0.8058(2) 0.0395(8) Uani 0.80 1 d PDU A 1
C81_2 C 0.30042(19) 0.18119(16) 0.8567(2) 0.0429(8) Uani 0.80 1 d PDU A 1
C82_2 C 0.3094(2) 0.13067(18) 0.8889(2) 0.0482(8) Uani 0.80 1 d PDU A 1
C83_2 C 0.3642(2) 0.09896(19) 0.8690(3) 0.0533(9) Uani 0.80 1 d PDU A 1
C84_2 C 0.4094(3) 0.1192(2) 0.8200(3) 0.0500(9) Uani 0.80 1 d PDU A 1
C85'_2 C 0.52544(19) 0.16312(18) 0.7139(2) 0.0406(8) Uani 0.80 1 d PU A 1
C86'_2 C 0.56965(19) 0.16605(17) 0.7724(2) 0.0412(8) Uani 0.80 1 d PU A 1
C87'_2 C 0.6355(2) 0.1455(2) 0.7740(2) 0.0455(9) Uani 0.80 1 d PU A 1
C88'_2 C 0.6608(2) 0.12040(19) 0.7148(3) 0.0491(9) Uani 0.80 1 d PU A 1
C89'_2 C 0.6201(2) 0.11585(18) 0.6560(2) 0.0512(9) Uani 0.80 1 d PU A 1
C90'_2 C 0.5539(2) 0.13704(17) 0.6570(2) 0.0465(9) Uani 0.80 1 d PU A 1
C91_2 C 0.4036(2) 0.18811(18) 0.6472(2) 0.0437(8) Uani 0.80 1 d PDU A 1
C92_2 C 0.3737(2) 0.13843(19) 0.6287(2) 0.0518(9) Uani 0.80 1 d PDU A 1
C93_2 C 0.3327(2) 0.1296(2) 0.5701(3) 0.0659(11) Uani 0.80 1 d PDU A 1
C94_2 C 0.3213(2) 0.1730(3) 0.5248(3) 0.0705(11) Uani 0.80 1 d PDU A 1
C95_2 C 0.3494(3) 0.2235(3) 0.5386(2) 0.0654(11) Uani 0.80 1 d PDU A 1
C96_2 C 0.3888(2) 0.23068(19) 0.5996(2) 0.0507(9) Uani 0.80 1 d PDU A 1
Cl3'_3 Cl 0.4586(2) 0.26736(16) 0.7761(2) 0.0598(9) Uani 0.20 1 d PU B 2
B2'_3 B 0.4381(11) 0.1917(9) 0.7382(11) 0.041(2) Uani 0.20 1 d PDU B 2
F31'_3 F 0.4626(8) 0.0844(8) 0.7946(11) 0.038(3) Uani 0.20 1 d PDU B 2
F32'_3 F 0.3957(8) 0.0467(6) 0.9084(9) 0.076(4) Uani 0.20 1 d PDU B 2
F33'_3 F 0.2816(8) 0.0981(6) 0.9524(7) 0.076(4) Uani 0.20 1 d PDU B 2
F34'_3 F 0.2403(6) 0.1971(6) 0.8967(7) 0.068(3) Uani 0.20 1 d PDU B 2
F35'_3 F 0.3145(7) 0.2454(5) 0.7954(7) 0.060(3) Uani 0.20 1 d PDU B 2
F41'_3 F 0.4397(7) 0.2853(6) 0.6229(8) 0.069(3) Uani 0.20 1 d PDU B 2
F42'_3 F 0.3723(7) 0.2836(5) 0.5013(7) 0.071(3) Uani 0.20 1 d PDU B 2
F43'_3 F 0.2947(7) 0.1936(5) 0.4658(7) 0.065(3) Uani 0.20 1 d PDU B 2
F44'_3 F 0.2899(8) 0.1039(5) 0.5579(8) 0.065(3) Uani 0.20 1 d PDU B 2
F45'_3 F 0.3579(6) 0.1066(5) 0.6811(7) 0.056(3) Uani 0.20 1 d PDU B 2
F51'_3 F 0.5144(6) 0.1558(4) 0.6066(5) 0.044(2) Uani 0.20 1 d PDU B 2
F52'_3 F 0.6431(6) 0.1206(5) 0.6026(6) 0.055(2) Uani 0.20 1 d PDU B 2
F53'_3 F 0.7224(9) 0.1196(6) 0.7256(9) 0.057(3) Uani 0.20 1 d PDU B 2
F54'_3 F 0.6636(9) 0.1384(7) 0.8484(9) 0.061(3) Uani 0.20 1 d PDU B 2
F55'_3 F 0.5317(6) 0.1715(5) 0.8569(6) 0.057(2) Uani 0.20 1 d PDU B 2
C79'_3 C 0.3931(7) 0.1696(6) 0.7930(8) 0.043(2) Uani 0.20 1 d PGDU B 2
C80'_3 C 0.3353(7) 0.1962(5) 0.8187(8) 0.044(2) Uani 0.20 1 d PGDU B 2
C81'_3 C 0.2979(6) 0.1721(5) 0.8728(7) 0.051(2) Uani 0.20 1 d PGDU B 2
C82'_3 C 0.3182(7) 0.1212(5) 0.9010(7) 0.056(2) Uani 0.20 1 d PGDU B 2
C83'_3 C 0.3760(7) 0.0946(6) 0.8752(9) 0.053(2) Uani 0.20 1 d PGDU B 2
C84'_3 C 0.4134(7) 0.1188(6) 0.8212(9) 0.049(2) Uani 0.20 1 d PGDU B 2
C85'_3 C 0.5190(6) 0.1662(6) 0.7315(8) 0.044(2) Uani 0.20 1 d PGDU B 2
C86'_3 C 0.5576(7) 0.1620(7) 0.7936(6) 0.045(2) Uani 0.20 1 d PGDU B 2
C87'_3 C 0.6255(7) 0.1447(7) 0.7911(7) 0.047(2) Uani 0.20 1 d PGDU B 2
C88'_3 C 0.6548(6) 0.1317(6) 0.7265(8) 0.048(2) Uani 0.20 1 d PGDU B 2
C89'_3 C 0.6162(7) 0.1359(5) 0.6644(6) 0.046(2) Uani 0.20 1 d PGDU B 2
C90'_3 C 0.5483(7) 0.1532(5) 0.6669(6) 0.043(2) Uani 0.20 1 d PGDU B 2
C91'_3 C 0.3986(8) 0.1993(6) 0.6579(6) 0.046(2) Uani 0.20 1 d PGDU B 2
C92'_3 C 0.3615(8) 0.1522(5) 0.6389(7) 0.049(2) Uani 0.20 1 d PGDU B 2
C93'_3 C 0.3269(7) 0.1503(5) 0.5742(8) 0.052(2) Uani 0.20 1 d PGDU B 2
C94'_3 C 0.3295(7) 0.1955(6) 0.5285(6) 0.052(2) Uani 0.20 1 d PGDU B 2
C95'_3 C 0.3665(7) 0.2426(5) 0.5475(7) 0.053(2) Uani 0.20 1 d PGDU B 2
C96'_3 C 0.4011(7) 0.2445(5) 0.6122(8) 0.049(2) Uani 0.20 1 d PGDU B 2
N3_2 N 0.4938(3) 0.4189(2) 0.7315(4) 0.0382(10) Uani 0.80 1 d PU A 1
N4_2 N 0.57772(17) 0.36438(13) 0.7080(2) 0.0366(7) Uani 0.80 1 d PU A 1
C51_2 C 0.51357(17) 0.36487(15) 0.73436(19) 0.0351(7) Uani 0.80 1 d PU A 1
C64_2 C 0.59601(19) 0.41707(17) 0.6877(2) 0.0471(8) Uani 0.80 1 d PU A 1
H64A_2 H 0.6382 0.4276 0.6670 0.056 Uiso 0.80 1 calc PR A 1
C65_2 C 0.5436(2) 0.45111(16) 0.7024(2) 0.0466(8) Uani 0.80 1 d PU A 1
H65A_2 H 0.5416 0.4901 0.6942 0.056 Uiso 0.80 1 calc PR A 1
C52_2 C 0.6257(2) 0.31836(17) 0.7018(2) 0.0411(9) Uani 0.80 1 d PU A 1
C53_2 C 0.6686(3) 0.3066(2) 0.7596(2) 0.0436(10) Uani 0.80 1 d PU A 1
C54_2 C 0.6621(3) 0.3360(2) 0.8300(2) 0.0467(11) Uani 0.80 1 d PU A 1
H54A_2 H 0.6158 0.3536 0.8336 0.056 Uiso 0.80 1 calc PR A 1
C55_2 C 0.6747(3) 0.2977(2) 0.8927(3) 0.0836(15) Uani 0.80 1 d PU A 1
H55A_2 H 0.6635 0.3172 0.9366 0.125 Uiso 0.80 1 calc PR A 1
H55B_2 H 0.7229 0.2865 0.8941 0.125 Uiso 0.80 1 calc PR A 1
H55C_2 H 0.6457 0.2646 0.8879 0.125 Uiso 0.80 1 calc PR A 1
C56_2 C 0.7159(4) 0.3790(3) 0.8365(4) 0.108(2) Uani 0.80 1 d PU A 1
H56A_2 H 0.7076 0.4018 0.8785 0.163 Uiso 0.80 1 calc PR A 1
H56B_2 H 0.7150 0.4026 0.7943 0.163 Uiso 0.80 1 calc PR A 1
H56C_2 H 0.7608 0.3610 0.8410 0.163 Uiso 0.80 1 calc PR A 1
C57_2 C 0.7202(2) 0.2682(2) 0.7475(3) 0.0517(10) Uani 0.80 1 d PU A 1
H57A_2 H 0.7504 0.2581 0.7851 0.062 Uiso 0.80 1 calc PR A 1
C58_2 C 0.7284(2) 0.2440(2) 0.6808(3) 0.0590(11) Uani 0.80 1 d PU A 1
H58A_2 H 0.7648 0.2184 0.6736 0.071 Uiso 0.80 1 calc PR A 1
C59_2 C 0.6854(3) 0.2563(2) 0.6265(3) 0.0599(11) Uani 0.80 1 d PU A 1
H59A_2 H 0.6917 0.2388 0.5820 0.072 Uiso 0.80 1 calc PR A 1
C60_2 C 0.6321(2) 0.29440(18) 0.6343(2) 0.0511(9) Uani 0.80 1 d PU A 1
C61_2 C 0.5854(3) 0.3090(2) 0.5722(3) 0.0616(11) Uani 0.80 1 d PU A 1
H61A_2 H 0.5465 0.3317 0.5905 0.074 Uiso 0.80 1 calc PR A 1
C62_2 C 0.6234(3) 0.3445(3) 0.5156(3) 0.0843(14) Uani 0.80 1 d PU A 1
H62A_2 H 0.5919 0.3531 0.4764 0.126 Uiso 0.80 1 calc PR A 1
H62B_2 H 0.6626 0.3236 0.4978 0.126 Uiso 0.80 1 calc PR A 1
H62C_2 H 0.6395 0.3793 0.5373 0.126 Uiso 0.80 1 calc PR A 1
C63_2 C 0.5555(3) 0.2577(3) 0.5359(3) 0.0788(14) Uani 0.80 1 d PU A 1
H63A_2 H 0.5322 0.2346 0.5709 0.118 Uiso 0.80 1 calc PR A 1
H63B_2 H 0.5925 0.2363 0.5142 0.118 Uiso 0.80 1 calc PR A 1
H63C_2 H 0.5226 0.2693 0.4992 0.118 Uiso 0.80 1 calc PR A 1
C66_2 C 0.4285(3) 0.4414(3) 0.7535(2) 0.0481(10) Uani 0.80 1 d PDU A 1
C67_2 C 0.4186(2) 0.4528(2) 0.8236(3) 0.0628(10) Uani 0.80 1 d PDU A 1
C68_2 C 0.3511(3) 0.4739(2) 0.8404(3) 0.0808(12) Uani 0.80 1 d PDU A 1
H68A_2 H 0.3401 0.4829 0.8879 0.097 Uiso 0.80 1 calc PR A 1
C69_2 C 0.4751(3) 0.4479(2) 0.8766(3) 0.0771(12) Uani 0.80 1 d PDU A 1
H69A_2 H 0.5043 0.4159 0.8617 0.092 Uiso 0.80 1 calc PR A 1
C70_2 C 0.4511(4) 0.4357(3) 0.9502(3) 0.1065(18) Uani 0.80 1 d PDU A 1
H70A_2 H 0.4162 0.4064 0.9485 0.160 Uiso 0.80 1 calc PR A 1
H70B_2 H 0.4315 0.4694 0.9709 0.160 Uiso 0.80 1 calc PR A 1
H70C_2 H 0.4900 0.4232 0.9794 0.160 Uiso 0.80 1 calc PR A 1
C71_2 C 0.5218(3) 0.5009(3) 0.8770(3) 0.0940(16) Uani 0.80 1 d PDU A 1
H71A_2 H 0.5295 0.5131 0.8283 0.141 Uiso 0.80 1 d PR A 1
H71B_2 H 0.5659 0.4920 0.8997 0.141 Uiso 0.80 1 d PR A 1
H71C_2 H 0.4994 0.5308 0.9034 0.141 Uiso 0.80 1 d PR A 1
C72_2 C 0.3035(3) 0.4808(2) 0.7876(4) 0.0823(14) Uani 0.80 1 d PDU A 1
H72A_2 H 0.2591 0.4933 0.8002 0.099 Uiso 0.80 1 calc PR A 1
C73_2 C 0.3156(3) 0.4708(3) 0.7189(4) 0.0759(13) Uani 0.80 1 d PDU A 1
H73A_2 H 0.2816 0.4784 0.6837 0.091 Uiso 0.80 1 calc PR A 1
C74_2 C 0.3777(2) 0.4495(2) 0.7007(3) 0.0634(11) Uani 0.80 1 d PDU A 1
C75_2 C 0.3900(3) 0.4376(2) 0.6241(3) 0.0806(12) Uani 0.80 1 d PDU A 1
H75A_2 H 0.4332 0.4154 0.6209 0.097 Uiso 0.80 1 calc PR A 1
C76_2 C 0.4012(4) 0.4931(3) 0.5840(4) 0.113(2) Uani 0.80 1 d PDU A 1
H76A_2 H 0.4413 0.5123 0.6040 0.170 Uiso 0.80 1 calc PR A 1
H76B_2 H 0.3606 0.5167 0.5890 0.170 Uiso 0.80 1 calc PR A 1
H76C_2 H 0.4087 0.4854 0.5338 0.170 Uiso 0.80 1 calc PR A 1
C78_2 C 0.3324(4) 0.4036(3) 0.5904(4) 0.122(2) Uani 0.80 1 d PDU A 1
H78A_2 H 0.3256 0.3694 0.6176 0.183 Uiso 0.80 1 calc PR A 1
H78B_2 H 0.3444 0.3941 0.5416 0.183 Uiso 0.80 1 calc PR A 1
H78C_2 H 0.2900 0.4254 0.5901 0.183 Uiso 0.80 1 calc PR A 1
C64'_3 C 0.6138(8) 0.4323(6) 0.7175(8) 0.042(2) Uani 0.20 1 d PU A 2
H64B_3 H 0.6599 0.4449 0.7175 0.051 Uiso 0.20 1 calc PR A 2
C51'_3 C 0.5256(8) 0.3776(7) 0.7120(8) 0.0370(19) Uani 0.20 1 d PU A 2
H51'_3 H 0.4976 0.3453 0.7083 0.044 Uiso 0.20 1 calc PR A 2
C65'_3 C 0.5599(8) 0.4630(6) 0.7319(8) 0.041(2) Uani 0.20 1 d PU A 2
H65B_3 H 0.5594 0.5015 0.7433 0.049 Uiso 0.20 1 calc PR A 2
N4'_3 N 0.5924(8) 0.3793(8) 0.7027(9) 0.0377(18) Uani 0.20 1 d PU A 2
N3'_3 N 0.5042(14) 0.4277(11) 0.7272(17) 0.0409(19) Uani 0.20 1 d PU A 2
C52'_3 C 0.6351(11) 0.3298(8) 0.6853(11) 0.0428(19) Uani 0.20 1 d PU A 2
C53'_3 C 0.6731(14) 0.3101(11) 0.7396(12) 0.044(2) Uani 0.20 1 d PU A 2
C54'_3 C 0.6670(14) 0.3287(11) 0.8115(14) 0.047(2) Uani 0.20 1 d PU A 2
C55'_3 C 0.6414(11) 0.2934(8) 0.8667(11) 0.067(3) Uani 0.20 1 d PU A 2
H55D_3 H 0.5934 0.2842 0.8568 0.100 Uiso 0.20 1 calc PR A 2
H55E_3 H 0.6450 0.3128 0.9122 0.100 Uiso 0.20 1 calc PR A 2
H55F_3 H 0.6686 0.2591 0.8688 0.100 Uiso 0.20 1 calc PR A 2
C56'_3 C 0.6949(7) 0.3933(6) 0.8302(9) 0.035(2) Uani 0.20 1 d PU A 2
H56D_3 H 0.6850 0.4022 0.8796 0.052 Uiso 0.20 1 calc PR A 2
H56E_3 H 0.6716 0.4201 0.7991 0.052 Uiso 0.20 1 calc PR A 2
H56F_3 H 0.7445 0.3954 0.8228 0.052 Uiso 0.20 1 calc PR A 2
C57'_3 C 0.7233(11) 0.2654(10) 0.7201(12) 0.047(2) Uani 0.20 1 d PU A 2
H57B_3 H 0.7526 0.2489 0.7546 0.057 Uiso 0.20 1 calc PR A 2
C58'_3 C 0.7252(13) 0.2493(9) 0.6500(11) 0.053(2) Uani 0.20 1 d PU A 2
H58B_3 H 0.7585 0.2228 0.6362 0.064 Uiso 0.20 1 calc PR A 2
C59'_3 C 0.6816(11) 0.2697(8) 0.6000(11) 0.054(2) Uani 0.20 1 d PU A 2
H59B_3 H 0.6836 0.2547 0.5536 0.064 Uiso 0.20 1 calc PR A 2
C63'_3 C 0.5478(13) 0.2861(9) 0.5163(13) 0.081(4) Uani 0.20 1 d PDU A 2
H63A_3 H 0.5207 0.2628 0.5480 0.121 Uiso 0.20 1 calc PR A 2
H63B_3 H 0.5812 0.2629 0.4917 0.121 Uiso 0.20 1 calc PR A 2
H63C_3 H 0.5173 0.3039 0.4815 0.121 Uiso 0.20 1 calc PR A 2
C60'_3 C 0.6337(11) 0.3117(8) 0.6136(11) 0.053(2) Uani 0.20 1 d PU A 2
C61'_3 C 0.5853(12) 0.3305(8) 0.5592(11) 0.062(3) Uani 0.20 1 d PDU A 2
H61'_3 H 0.5480 0.3485 0.5869 0.074 Uiso 0.20 1 calc PR A 2
C62'_3 C 0.6158(13) 0.3774(10) 0.5196(14) 0.089(5) Uani 0.20 1 d PDU A 2
H62A_3 H 0.6611 0.3666 0.5026 0.133 Uiso 0.20 1 calc PR A 2
H62B_3 H 0.6203 0.4097 0.5509 0.133 Uiso 0.20 1 calc PR A 2
H62C_3 H 0.5861 0.3869 0.4792 0.133 Uiso 0.20 1 calc PR A 2
C69'_3 C 0.4509(10) 0.4128(8) 0.8656(9) 0.069(2) Uani 0.20 1 d PDU A 2
H69B_3 H 0.4819 0.3857 0.8417 0.083 Uiso 0.20 1 calc PR A 2
C70'_3 C 0.4152(12) 0.3759(9) 0.9169(11) 0.084(4) Uani 0.20 1 d PDU A 2
H70A_3 H 0.4313 0.3843 0.9650 0.126 Uiso 0.20 1 calc PR A 2
H70B_3 H 0.4252 0.3369 0.9058 0.126 Uiso 0.20 1 calc PR A 2
H70C_3 H 0.3657 0.3822 0.9135 0.126 Uiso 0.20 1 calc PR A 2
C71'_3 C 0.5035(14) 0.4549(12) 0.8966(15) 0.092(4) Uani 0.20 1 d PDU A 2
H71A_3 H 0.5442 0.4552 0.8668 0.138 Uiso 0.20 1 d PR A 2
H71B_3 H 0.5165 0.4439 0.9448 0.138 Uiso 0.20 1 d PR A 2
H71C_3 H 0.4831 0.4922 0.8974 0.138 Uiso 0.20 1 d PR A 2
C66'_3 C 0.4317(16) 0.4412(12) 0.7400(10) 0.0520(19) Uani 0.20 1 d PDU A 2
C67'_3 C 0.4088(9) 0.4321(8) 0.8059(11) 0.063(2) Uani 0.20 1 d PDU A 2
C68'_3 C 0.3379(9) 0.4478(8) 0.8175(10) 0.068(2) Uani 0.20 1 d PDU A 2
H68B_3 H 0.3157 0.4443 0.8617 0.082 Uiso 0.20 1 calc PR A 2
C72'_3 C 0.3074(12) 0.4679(10) 0.7588(11) 0.068(3) Uani 0.20 1 d PDU A 2
H72B_3 H 0.2605 0.4765 0.7658 0.081 Uiso 0.20 1 calc PR A 2
C73'_3 C 0.3279(10) 0.4787(10) 0.6925(11) 0.066(2) Uani 0.20 1 d PDU A 2
H73B_3 H 0.2998 0.4953 0.6569 0.080 Uiso 0.20 1 calc PR A 2
C74'_3 C 0.3939(10) 0.4627(9) 0.6829(12) 0.063(2) Uani 0.20 1 d PDU A 2
C75'_3 C 0.4288(11) 0.4698(8) 0.6091(11) 0.072(3) Uani 0.20 1 d PDU A 2
H75B_3 H 0.4793 0.4731 0.6171 0.087 Uiso 0.20 1 calc PR A 2
C78'_3 C 0.4156(12) 0.4202(9) 0.5621(12) 0.081(4) Uani 0.20 1 d PU A 2
H78D_3 H 0.4451 0.3893 0.5771 0.121 Uiso 0.20 1 calc PR A 2
H78E_3 H 0.4255 0.4300 0.5129 0.121 Uiso 0.20 1 calc PR A 2
H78F_3 H 0.3675 0.4090 0.5657 0.121 Uiso 0.20 1 calc PR A 2
C76'_3 C 0.4032(14) 0.5238(10) 0.5726(13) 0.086(4) Uani 0.20 1 d PDU A 2
H76D_3 H 0.4355 0.5347 0.5358 0.129 Uiso 0.20 1 calc PR A 2
H76E_3 H 0.4001 0.5536 0.6078 0.129 Uiso 0.20 1 calc PR A 2
H76F_3 H 0.3580 0.5173 0.5512 0.129 Uiso 0.20 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O1_1 Si1_1 C1_1 110.90(9)
O1_1 Si1_1 Cl1_1 112.65(6)
C1_1 Si1_1 Cl1_1 103.08(7)
O1_1 Si1_1 H1_1 117.5(11)
C1_1 Si1_1 H1_1 102.5(11)
Cl1_1 Si1_1 H1_1 108.8(11)
B1_1 O1_1 Si1_1 147.52(14)
O1_1 B1_1 C33_1 105.34(17)
O1_1 B1_1 C27_1 110.80(17)
C33_1 B1_1 C27_1 113.57(18)
O1_1 B1_1 C39_1 110.65(17)
C33_1 B1_1 C39_1 110.47(17)
C27_1 B1_1 C39_1 106.09(16)
C1_1 N1_1 C15_1 109.89(19)
C1_1 N1_1 C16_1 126.63(19)
C15_1 N1_1 C16_1 123.43(19)
C1_1 N2_1 C14_1 110.15(19)
C1_1 N2_1 C2_1 128.52(18)
C14_1 N2_1 C2_1 121.32(18)
N2_1 C1_1 N1_1 105.76(18)
N2_1 C1_1 Si1_1 131.90(16)
N1_1 C1_1 Si1_1 122.32(16)
C3_1 C2_1 C10_1 124.9(2)
C3_1 C2_1 N2_1 117.6(2)
C10_1 C2_1 N2_1 117.24(19)
C2_1 C3_1 C7_1 116.1(2)
C2_1 C3_1 C4_1 121.9(2)
C7_1 C3_1 C4_1 122.0(2)
C5_1 C4_1 C3_1 113.1(2)
C5_1 C4_1 C6_1 109.9(2)
C3_1 C4_1 C6_1 110.8(2)
C5_1 C4_1 H4A_1 107.6
C3_1 C4_1 H4A_1 107.6
C6_1 C4_1 H4A_1 107.6
C4_1 C5_1 H5A_1 109.5
C4_1 C5_1 H5B_1 109.5
H5A_1 C5_1 H5B_1 109.5
C4_1 C5_1 H5C_1 109.5
H5A_1 C5_1 H5C_1 109.5
H5B_1 C5_1 H5C_1 109.5
C4_1 C6_1 H6A_1 109.5
C4_1 C6_1 H6B_1 109.5
H6A_1 C6_1 H6B_1 109.5
C4_1 C6_1 H6C_1 109.5
H6A_1 C6_1 H6C_1 109.5
H6B_1 C6_1 H6C_1 109.5
C8_1 C7_1 C3_1 120.8(2)
C8_1 C7_1 H7A_1 119.6
C3_1 C7_1 H7A_1 119.6
C7_1 C8_1 C9_1 121.3(2)
C7_1 C8_1 H8A_1 119.4
C9_1 C8_1 H8A_1 119.4
C8_1 C9_1 C10_1 120.5(2)
C8_1 C9_1 H9A_1 119.7
C10_1 C9_1 H9A_1 119.7
C9_1 C10_1 C2_1 116.4(2)
C9_1 C10_1 C11_1 121.1(2)
C2_1 C10_1 C11_1 122.5(2)
C10_1 C11_1 C12_1 112.3(2)
C10_1 C11_1 C13_1 110.8(2)
C12_1 C11_1 C13_1 110.4(2)
C10_1 C11_1 H11A_1 107.7
C12_1 C11_1 H11A_1 107.7
C13_1 C11_1 H11A_1 107.7
C11_1 C12_1 H12A_1 109.5
C11_1 C12_1 H12B_1 109.5
H12A_1 C12_1 H12B_1 109.5
C11_1 C12_1 H12C_1 109.5
H12A_1 C12_1 H12C_1 109.5
H12B_1 C12_1 H12C_1 109.5
C11_1 C13_1 H13A_1 109.5
C11_1 C13_1 H13B_1 109.5
H13A_1 C13_1 H13B_1 109.5
C11_1 C13_1 H13C_1 109.5
H13A_1 C13_1 H13C_1 109.5
H13B_1 C13_1 H13C_1 109.5
C15_1 C14_1 N2_1 107.2(2)
C15_1 C14_1 H14A_1 126.4
N2_1 C14_1 H14A_1 126.4
C14_1 C15_1 N1_1 107.0(2)
C14_1 C15_1 H15A_1 126.5
N1_1 C15_1 H15A_1 126.5
C17_1 C16_1 C24_1 125.0(3)
C17_1 C16_1 N1_1 117.3(2)
C24_1 C16_1 N1_1 117.7(2)
C21_1 C17_1 C16_1 116.5(3)
C21_1 C17_1 C18_1 120.6(3)
C16_1 C17_1 C18_1 122.8(2)
C17_1 C18_1 C19_1 113.2(3)
C17_1 C18_1 C20_1 110.1(3)
C19_1 C18_1 C20_1 110.0(3)
C17_1 C18_1 H18A_1 107.8
C19_1 C18_1 H18A_1 107.8
C20_1 C18_1 H18A_1 107.8
C18_1 C19_1 H19A_1 109.5
C18_1 C19_1 H19B_1 109.5
H19A_1 C19_1 H19B_1 109.5
C18_1 C19_1 H19C_1 109.5
H19A_1 C19_1 H19C_1 109.5
H19B_1 C19_1 H19C_1 109.5
C18_1 C20_1 H20A_1 109.5
C18_1 C20_1 H20B_1 109.5
H20A_1 C20_1 H20B_1 109.5
C18_1 C20_1 H20C_1 109.5
H20A_1 C20_1 H20C_1 109.5
H20B_1 C20_1 H20C_1 109.5
C22_1 C21_1 C17_1 120.7(4)
C22_1 C21_1 H21A_1 119.6
C17_1 C21_1 H21A_1 119.6
C21_1 C22_1 C23_1 122.0(3)
C21_1 C22_1 H22A_1 119.0
C23_1 C22_1 H22A_1 119.0
C22_1 C23_1 C24_1 120.7(3)
C22_1 C23_1 H23A_1 119.6
C24_1 C23_1 H23A_1 119.6
C23_1 C24_1 C16_1 115.2(3)
C23_1 C24_1 C25_1 122.2(3)
C16_1 C24_1 C25_1 122.7(3)
C24_1 C25_1 C25'_1 111.0(2)
C24_1 C25_1 C26_1 113.1(3)
C25'_1 C25_1 C26_1 109.9(3)
C24_1 C25_1 H25A_1 107.5
C25'_1 C25_1 H25A_1 107.5
C26_1 C25_1 H25A_1 107.5
C25_1 C25'_1 H25B_1 109.5
C25_1 C25'_1 H25C_1 109.5
H25B_1 C25'_1 H25C_1 109.5
C25_1 C25'_1 H25D_1 109.5
H25B_1 C25'_1 H25D_1 109.5
H25C_1 C25'_1 H25D_1 109.5
C25_1 C26_1 H26A_1 109.5
C25_1 C26_1 H26B_1 109.5
H26A_1 C26_1 H26B_1 109.5
C25_1 C26_1 H26C_1 109.5
H26A_1 C26_1 H26C_1 109.5
H26B_1 C26_1 H26C_1 109.5
C32_1 C27_1 C28_1 113.2(2)
C32_1 C27_1 B1_1 120.83(19)
C28_1 C27_1 B1_1 125.90(19)
F1_1 C28_1 C27_1 121.4(2)
F1_1 C28_1 C29_1 114.7(2)
C27_1 C28_1 C29_1 123.9(2)
F2_1 C29_1 C30_1 119.7(2)
F2_1 C29_1 C28_1 120.7(2)
C30_1 C29_1 C28_1 119.6(2)
F3_1 C30_1 C29_1 120.2(2)
F3_1 C30_1 C31_1 120.6(2)
C29_1 C30_1 C31_1 119.1(2)
F5_1 C31_1 C30_1 120.1(2)
F5_1 C31_1 C32_1 120.7(2)
C30_1 C31_1 C32_1 119.1(2)
F6_1 C32_1 C31_1 115.8(2)
F6_1 C32_1 C27_1 119.3(2)
C31_1 C32_1 C27_1 124.9(2)
C38_1 C33_1 C34_1 114.1(2)
C38_1 C33_1 B1_1 128.6(2)
C34_1 C33_1 B1_1 117.3(2)
F12_1 C34_1 C35_1 116.5(2)
F12_1 C34_1 C33_1 119.7(2)
C35_1 C34_1 C33_1 123.7(2)
F13_1 C35_1 C36_1 120.2(2)
F13_1 C35_1 C34_1 120.0(3)
C36_1 C35_1 C34_1 119.8(3)
F14_1 C36_1 C35_1 119.9(3)
F14_1 C36_1 C37_1 120.5(3)
C35_1 C36_1 C37_1 119.5(2)
F15_1 C37_1 C36_1 120.6(3)
F15_1 C37_1 C38_1 120.4(3)
C36_1 C37_1 C38_1 119.0(3)
F16_1 C38_1 C33_1 121.2(2)
F16_1 C38_1 C37_1 114.9(2)
C33_1 C38_1 C37_1 123.9(3)
C40_1 C39_1 C44_1 112.3(2)
C40_1 C39_1 B1_1 121.06(18)
C44_1 C39_1 B1_1 126.53(19)
F7_1 C40_1 C41_1 115.31(19)
F7_1 C40_1 C39_1 119.13(19)
C41_1 C40_1 C39_1 125.6(2)
F8_1 C41_1 C42_1 119.9(2)
F8_1 C41_1 C40_1 120.8(2)
C42_1 C41_1 C40_1 119.3(2)
F9_1 C42_1 C41_1 121.2(2)
F9_1 C42_1 C43_1 120.6(2)
C41_1 C42_1 C43_1 118.3(2)
F10_1 C43_1 C44_1 120.6(2)
F10_1 C43_1 C42_1 119.3(2)
C44_1 C43_1 C42_1 120.1(2)
F11_1 C44_1 C43_1 114.98(19)
F11_1 C44_1 C39_1 120.6(2)
C43_1 C44_1 C39_1 124.4(2)
O2_2 Si2_2 C51_2 109.44(14)
O2_2 Si2_2 Cl2_2 111.51(11)
C51_2 Si2_2 Cl2_2 106.59(12)
O2_2 Si2_2 C51'_3 105.9(4)
Cl2_2 Si2_2 C51'_3 113.5(4)
O2_2 Si2_2 H2_2 110.6(12)
C51_2 Si2_2 H2_2 108.7(12)
Cl2_2 Si2_2 H2_2 109.9(12)
C51'_3 Si2_2 H2_2 105.2(13)
B2_2 O2_2 Si2_2 146.2(2)
O2_2 B2_2 C85'_2 103.5(3)
O2_2 B2_2 C91_2 110.6(3)
C85'_2 B2_2 C91_2 113.3(3)
O2_2 B2_2 C79_2 112.9(3)
C85'_2 B2_2 C79_2 111.4(3)
C91_2 B2_2 C79_2 105.4(3)
C84_2 C79_2 C80_2 110.8(3)
C84_2 C79_2 B2_2 129.7(3)
C80_2 C79_2 B2_2 119.2(3)
F35_2 C80_2 C81_2 114.3(3)
F35_2 C80_2 C79_2 119.5(3)
C81_2 C80_2 C79_2 126.2(3)
F34_2 C81_2 C82_2 118.4(3)
F34_2 C81_2 C80_2 122.4(3)
C82_2 C81_2 C80_2 119.3(3)
F33_2 C82_2 C81_2 121.3(4)
F33_2 C82_2 C83_2 120.8(4)
C81_2 C82_2 C83_2 117.9(3)
F32_2 C83_2 C82_2 120.3(4)
F32_2 C83_2 C84_2 119.8(4)
C82_2 C83_2 C84_2 119.8(3)
F31_2 C84_2 C83_2 114.4(4)
F31_2 C84_2 C79_2 119.7(4)
C83_2 C84_2 C79_2 125.9(4)
C90'_2 C85'_2 C86'_2 113.1(3)
C90'_2 C85'_2 B2_2 128.9(3)
C86'_2 C85'_2 B2_2 117.8(3)
F55_2 C86'_2 C87'_2 115.8(3)
F55_2 C86'_2 C85'_2 119.6(3)
C87'_2 C86'_2 C85'_2 124.6(3)
F54_2 C87'_2 C88'_2 120.7(4)
F54_2 C87'_2 C86'_2 120.2(4)
C88'_2 C87'_2 C86'_2 119.1(3)
F53_2 C88'_2 C89'_2 121.0(4)
F53_2 C88'_2 C87'_2 119.7(4)
C89'_2 C88'_2 C87'_2 119.3(3)
F52_2 C89'_2 C88'_2 120.3(4)
F52_2 C89'_2 C90'_2 120.2(4)
C88'_2 C89'_2 C90'_2 119.5(4)
F51_2 C90'_2 C85'_2 120.7(3)
F51_2 C90'_2 C89'_2 114.8(3)
C85'_2 C90'_2 C89'_2 124.5(3)
C92_2 C91_2 C96_2 113.1(4)
C92_2 C91_2 B2_2 122.1(4)
C96_2 C91_2 B2_2 124.8(4)
F45_2 C92_2 C91_2 118.9(4)
F45_2 C92_2 C93_2 115.7(4)
C91_2 C92_2 C93_2 125.4(4)
F44_2 C93_2 C94_2 121.1(4)
F44_2 C93_2 C92_2 120.4(5)
C94_2 C93_2 C92_2 118.5(4)
F43_2 C94_2 C95_2 120.6(5)
F43_2 C94_2 C93_2 119.5(5)
C95_2 C94_2 C93_2 119.9(4)
F42_2 C95_2 C94_2 120.5(5)
F42_2 C95_2 C96_2 120.0(5)
C94_2 C95_2 C96_2 119.4(4)
F41_2 C96_2 C95_2 114.2(4)
F41_2 C96_2 C91_2 122.2(4)
C95_2 C96_2 C91_2 123.6(4)
C79'_3 B2'_3 C85'_3 119.2(15)
C79'_3 B2'_3 C91'_3 113.5(15)
C85'_3 B2'_3 C91'_3 112.6(13)
C79'_3 B2'_3 Cl3'_3 101.4(13)
C85'_3 B2'_3 Cl3'_3 100.0(11)
C91'_3 B2'_3 Cl3'_3 107.9(12)
C80'_3 C79'_3 C84'_3 120.0
C80'_3 C79'_3 B2'_3 125.2(11)
C84'_3 C79'_3 B2'_3 114.8(11)
F35'_3 C80'_3 C79'_3 122.9(7)
F35'_3 C80'_3 C81'_3 117.1(7)
C79'_3 C80'_3 C81'_3 120.0
F34'_3 C81'_3 C82'_3 119.7(7)
F34'_3 C81'_3 C80'_3 120.3(7)
C82'_3 C81'_3 C80'_3 120.0
F33'_3 C82'_3 C81'_3 119.5(7)
F33'_3 C82'_3 C83'_3 120.5(7)
C81'_3 C82'_3 C83'_3 120.0
F32'_3 C83'_3 C84'_3 122.9(8)
F32'_3 C83'_3 C82'_3 117.0(8)
C84'_3 C83'_3 C82'_3 120.0
F31'_3 C84'_3 C83'_3 113.3(7)
F31'_3 C84'_3 C79'_3 126.0(8)
C83'_3 C84'_3 C79'_3 120.0
C86'_3 C85'_3 C90'_3 120.0
C86'_3 C85'_3 B2'_3 117.2(11)
C90'_3 C85'_3 B2'_3 122.6(11)
F55'_3 C86'_3 C87'_3 117.2(11)
F55'_3 C86'_3 C85'_3 122.7(11)
C87'_3 C86'_3 C85'_3 120.0
F54'_3 C87'_3 C86'_3 122.4(13)
F54'_3 C87'_3 C88'_3 117.5(13)
C86'_3 C87'_3 C88'_3 120.0
F53'_3 C88'_3 C87'_3 118.1(12)
F53'_3 C88'_3 C89'_3 121.7(12)
C87'_3 C88'_3 C89'_3 120.0
F52'_3 C89'_3 C90'_3 119.8(11)
F52'_3 C89'_3 C88'_3 120.1(11)
C90'_3 C89'_3 C88'_3 120.0
F51'_3 C90'_3 C89'_3 117.1(11)
F51'_3 C90'_3 C85'_3 122.9(11)
C89'_3 C90'_3 C85'_3 120.0
C92'_3 C91'_3 C96'_3 120.0
C92'_3 C91'_3 B2'_3 111.8(12)
C96'_3 C91'_3 B2'_3 128.2(12)
F45'_3 C92'_3 C91'_3 122.5(11)
F45'_3 C92'_3 C93'_3 117.5(11)
C91'_3 C92'_3 C93'_3 120.0
F44'_3 C93'_3 C94'_3 121.5(11)
F44'_3 C93'_3 C92'_3 118.5(11)
C94'_3 C93'_3 C92'_3 120.0
F43'_3 C94'_3 C95'_3 120.3(11)
F43'_3 C94'_3 C93'_3 119.7(11)
C95'_3 C94'_3 C93'_3 120.0
F42'_3 C95'_3 C96'_3 120.7(11)
F42'_3 C95'_3 C94'_3 119.1(11)
C96'_3 C95'_3 C94'_3 120.0
F41'_3 C96'_3 C95'_3 116.9(12)
F41'_3 C96'_3 C91'_3 122.6(12)
C95'_3 C96'_3 C91'_3 120.0
C51_2 N3_2 C65_2 110.9(4)
C51_2 N3_2 C66_2 126.6(4)
C65_2 N3_2 C66_2 122.4(5)
C51_2 N4_2 C64_2 109.9(3)
C51_2 N4_2 C52_2 129.4(3)
C64_2 N4_2 C52_2 120.7(3)
N4_2 C51_2 N3_2 104.9(3)
N4_2 C51_2 Si2_2 134.3(3)
N3_2 C51_2 Si2_2 120.6(3)
C65_2 C64_2 N4_2 107.7(3)
C65_2 C64_2 H64A_2 126.1
N4_2 C64_2 H64A_2 126.1
C64_2 C65_2 N3_2 106.6(4)
C64_2 C65_2 H65A_2 126.7
N3_2 C65_2 H65A_2 126.7
C53_2 C52_2 C60_2 124.6(4)
C53_2 C52_2 N4_2 118.1(4)
C60_2 C52_2 N4_2 116.6(4)
C57_2 C53_2 C52_2 115.7(4)
C57_2 C53_2 C54_2 121.8(5)
C52_2 C53_2 C54_2 122.4(5)
C56_2 C54_2 C53_2 109.4(5)
C56_2 C54_2 C55_2 104.6(5)
C53_2 C54_2 C55_2 112.8(5)
C56_2 C54_2 H54A_2 110.0
C53_2 C54_2 H54A_2 110.0
C55_2 C54_2 H54A_2 110.0
C53_2 C57_2 C58_2 121.2(4)
C53_2 C57_2 H57A_2 119.4
C58_2 C57_2 H57A_2 119.4
C59_2 C58_2 C57_2 121.1(4)
C59_2 C58_2 H58A_2 119.4
C57_2 C58_2 H58A_2 119.4
C58_2 C59_2 C60_2 121.4(4)
C58_2 C59_2 H59A_2 119.3
C60_2 C59_2 H59A_2 119.3
C59_2 C60_2 C52_2 116.0(4)
C59_2 C60_2 C61_2 120.8(4)
C52_2 C60_2 C61_2 123.2(4)
C60_2 C61_2 C63_2 112.5(4)
C60_2 C61_2 C62_2 111.7(4)
C63_2 C61_2 C62_2 108.5(4)
C60_2 C61_2 H61A_2 108.0
C63_2 C61_2 H61A_2 108.0
C62_2 C61_2 H61A_2 108.0
C67_2 C66_2 C74_2 123.4(5)
C67_2 C66_2 N3_2 119.1(6)
C74_2 C66_2 N3_2 117.4(5)
C66_2 C67_2 C68_2 114.8(5)
C66_2 C67_2 C69_2 121.7(5)
C68_2 C67_2 C69_2 123.3(5)
C72_2 C68_2 C67_2 119.6(5)
C72_2 C68_2 H68A_2 120.2
C67_2 C68_2 H68A_2 120.2
C67_2 C69_2 C70_2 113.7(6)
C67_2 C69_2 C71_2 111.5(5)
C70_2 C69_2 C71_2 110.0(5)
C67_2 C69_2 H69A_2 107.1
C70_2 C69_2 H69A_2 107.1
C71_2 C69_2 H69A_2 107.1
C67_2 C69_2 H71A_3 128.4
C70_2 C69_2 H71A_3 117.8
C71_2 C69_2 H71A_3 47.6
H69A_2 C69_2 H71A_3 59.8
C67_2 C69_2 H71B_3 164.1
C70_2 C69_2 H71B_3 50.8
C71_2 C69_2 H71B_3 75.1
H69A_2 C69_2 H71B_3 83.6
H71A_3 C69_2 H71B_3 67.0
C67_2 C69_2 H71C_3 104.8
C70_2 C69_2 H71C_3 84.7
H69A_2 C69_2 H71C_3 137.3
H71A_3 C69_2 H71C_3 78.3
H71B_3 C69_2 H71C_3 72.4
C69_2 C70_2 H71B_3 65.1
H70A_2 C70_2 H71B_3 142.4
H70B_2 C70_2 H71B_3 107.1
H70C_2 C70_2 H71B_3 48.3
C69_2 C71_2 H71A_2 109.5
C69_2 C71_2 H71B_2 109.4
H71A_2 C71_2 H71B_2 109.5
C69_2 C71_2 H71C_2 109.5
H71A_2 C71_2 H71C_2 109.5
H71B_2 C71_2 H71C_2 109.5
C69_2 C71_2 H71A_3 57.8
H71A_2 C71_2 H71A_3 93.6
H71B_2 C71_2 H71A_3 63.3
H71C_2 C71_2 H71A_3 156.7
C69_2 C71_2 H71C_3 45.8
H71A_2 C71_2 H71C_3 128.8
H71B_2 C71_2 H71C_3 120.7
H71C_2 C71_2 H71C_3 63.9
H71A_3 C71_2 H71C_3 99.6
C73_2 C72_2 C68_2 124.0(5)
C73_2 C72_2 H72A_2 118.0
C68_2 C72_2 H72A_2 118.0
C72_2 C73_2 C74_2 118.5(5)
C72_2 C73_2 H73A_2 120.8
C74_2 C73_2 H73A_2 120.8
C73_2 C74_2 C66_2 119.5(5)
C73_2 C74_2 C75_2 118.0(5)
C66_2 C74_2 C75_2 122.5(4)
C74_2 C75_2 C78_2 112.3(6)
C74_2 C75_2 C76_2 109.4(5)
C78_2 C75_2 C76_2 111.4(5)
C74_2 C75_2 H75A_2 107.8
C78_2 C75_2 H75A_2 107.8
C76_2 C75_2 H75A_2 107.8
C75_2 C78_2 H78A_2 109.5
C75_2 C78_2 H78B_2 109.5
H78A_2 C78_2 H78B_2 109.5
C75_2 C78_2 H78C_2 109.5
H78A_2 C78_2 H78C_2 109.5
H78B_2 C78_2 H78C_2 109.5
C65'_3 C64'_3 N4'_3 108.9(15)
C65'_3 C64'_3 H64B_3 125.6
N4'_3 C64'_3 H64B_3 125.6
N3'_3 C51'_3 N4'_3 108.5(18)
N3'_3 C51'_3 Si2_2 110.3(15)
N4'_3 C51'_3 Si2_2 132.4(13)
N3'_3 C51'_3 H51'_3 125.7
N4'_3 C51'_3 H51'_3 125.7
C64'_3 C65'_3 N3'_3 105.7(17)
C64'_3 C65'_3 H65B_3 127.1
N3'_3 C65'_3 H65B_3 127.1
C51'_3 N4'_3 C64'_3 107.5(15)
C51'_3 N4'_3 C52'_3 124.0(16)
C64'_3 N4'_3 C52'_3 128.3(15)
C51'_3 N3'_3 C65'_3 109(2)
C51'_3 N3'_3 C66'_3 123(2)
C65'_3 N3'_3 C66'_3 127(2)
C53'_3 C52'_3 C60'_3 129(2)
C53'_3 C52'_3 N4'_3 114.6(19)
C60'_3 C52'_3 N4'_3 116.7(17)
C52'_3 C53'_3 C54'_3 124(2)
C52'_3 C53'_3 C57'_3 114.8(19)
C54'_3 C53'_3 C57'_3 121(2)
C53'_3 C54'_3 C55'_3 122(2)
C53'_3 C54'_3 C56'_3 117(2)
C55'_3 C54'_3 C56'_3 120.5(19)
C54'_3 C55'_3 H55D_3 109.5
C54'_3 C55'_3 H55E_3 109.5
H55D_3 C55'_3 H55E_3 109.5
C54'_3 C55'_3 H55F_3 109.5
H55D_3 C55'_3 H55F_3 109.5
H55E_3 C55'_3 H55F_3 109.5
C54'_3 C56'_3 H56D_3 109.5
C54'_3 C56'_3 H56E_3 109.5
H56D_3 C56'_3 H56E_3 109.5
C54'_3 C56'_3 H56F_3 109.5
H56D_3 C56'_3 H56F_3 109.5
H56E_3 C56'_3 H56F_3 109.5
C58'_3 C57'_3 C53'_3 117(2)
C58'_3 C57'_3 H57B_3 121.3
C53'_3 C57'_3 H57B_3 121.3
C59'_3 C58'_3 C57'_3 123(2)
C59'_3 C58'_3 H58B_3 118.5
C57'_3 C58'_3 H58B_3 118.5
C58'_3 C59'_3 C60'_3 123.2(19)
C58'_3 C59'_3 H59B_3 118.4
C60'_3 C59'_3 H59B_3 118.4
C61'_3 C63'_3 H63A_3 109.5
C61'_3 C63'_3 H63B_3 109.5
H63A_3 C63'_3 H63B_3 109.5
C61'_3 C63'_3 H63C_3 109.5
H63A_3 C63'_3 H63C_3 109.5
H63B_3 C63'_3 H63C_3 109.5
C59'_3 C60'_3 C52'_3 112.8(19)
C59'_3 C60'_3 C61'_3 121.5(18)
C52'_3 C60'_3 C61'_3 125.5(18)
C60'_3 C61'_3 C62'_3 109.3(19)
C60'_3 C61'_3 C63'_3 117.4(18)
C62'_3 C61'_3 C63'_3 117.3(18)
C60'_3 C61'_3 H61'_3 103.6
C62'_3 C61'_3 H61'_3 103.6
C63'_3 C61'_3 H61'_3 103.6
C61'_3 C62'_3 H62A_3 109.5
C61'_3 C62'_3 H62B_3 109.5
H62A_3 C62'_3 H62B_3 109.5
C61'_3 C62'_3 H62C_3 109.5
H62A_3 C62'_3 H62C_3 109.5
H62B_3 C62'_3 H62C_3 109.5
C67'_3 C69'_3 C70'_3 115.3(17)
C67'_3 C69'_3 C71'_3 116.5(18)
C70'_3 C69'_3 C71'_3 117.0(19)
C67'_3 C69'_3 H69B_3 101.3
C70'_3 C69'_3 H69B_3 101.3
C71'_3 C69'_3 H69B_3 101.3
C69'_3 C70'_3 H70A_3 109.5
C69'_3 C70'_3 H70B_3 109.5
H70A_3 C70'_3 H70B_3 109.5
C69'_3 C70'_3 H70C_3 109.5
H70A_3 C70'_3 H70C_3 109.5
H70B_3 C70'_3 H70C_3 109.5
C69'_3 C71'_3 H71B_2 158.3
C69'_3 C71'_3 H71A_3 109.0
H71B_2 C71'_3 H71A_3 50.1
C69'_3 C71'_3 H71B_3 109.7
H71B_2 C71'_3 H71B_3 85.6
H71A_3 C71'_3 H71B_3 109.5
C69'_3 C71'_3 H71C_3 109.7
H71B_2 C71'_3 H71C_3 77.6
H71A_3 C71'_3 H71C_3 109.5
H71B_3 C71'_3 H71C_3 109.5
C67'_3 C66'_3 C74'_3 127(3)
C67'_3 C66'_3 N3'_3 116(2)
C74'_3 C66'_3 N3'_3 117(2)
C66'_3 C67'_3 C68'_3 115(2)
C66'_3 C67'_3 C69'_3 125.2(18)
C68'_3 C67'_3 C69'_3 119.6(17)
C72'_3 C68'_3 C67'_3 112.6(19)
C72'_3 C68'_3 H68B_3 123.7
C67'_3 C68'_3 H68B_3 123.7
C68'_3 C72'_3 C73'_3 135(2)
C68'_3 C72'_3 H72B_3 112.6
C73'_3 C72'_3 H72B_3 112.6
C72'_3 C73'_3 C74'_3 111(2)
C72'_3 C73'_3 H73B_3 124.4
C74'_3 C73'_3 H73B_3 124.4
C73'_3 C74'_3 C66'_3 120(2)
C73'_3 C74'_3 C75'_3 120.6(18)
C66'_3 C74'_3 C75'_3 119.8(18)
C78'_3 C75'_3 C76'_3 110.4(18)
C78'_3 C75'_3 C74'_3 111.4(19)
C76'_3 C75'_3 C74'_3 110.3(17)
C78'_3 C75'_3 H75B_3 108.2
C76'_3 C75'_3 H75B_3 108.2
C74'_3 C75'_3 H75B_3 108.2
C75'_3 C78'_3 H78D_3 109.5
C75'_3 C78'_3 H78E_3 109.5
H78D_3 C78'_3 H78E_3 109.5
C75'_3 C78'_3 H78F_3 109.5
H78D_3 C78'_3 H78F_3 109.5
H78E_3 C78'_3 H78F_3 109.5
C75'_3 C76'_3 H76D_3 109.5
C75'_3 C76'_3 H76E_3 109.5
H76D_3 C76'_3 H76E_3 109.5
C75'_3 C76'_3 H76F_3 109.5
H76D_3 C76'_3 H76F_3 109.5
H76E_3 C76'_3 H76F_3 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1_1 Si1_1 2.0490(8)
Si1_1 O1_1 1.5682(15)
Si1_1 C1_1 1.911(2)
Si1_1 H1_1 1.47(2)
O1_1 B1_1 1.492(3)
B1_1 C33_1 1.649(3)
B1_1 C27_1 1.653(3)
B1_1 C39_1 1.667(3)
N1_1 C1_1 1.358(3)
N1_1 C15_1 1.379(3)
N1_1 C16_1 1.444(3)
N2_1 C1_1 1.344(3)
N2_1 C14_1 1.381(3)
N2_1 C2_1 1.455(3)
F1_1 C28_1 1.353(3)
F2_1 C29_1 1.341(3)
F3_1 C30_1 1.344(3)
F5_1 C31_1 1.347(3)
F6_1 C32_1 1.360(3)
F7_1 C40_1 1.353(2)
C2_1 C3_1 1.395(3)
C2_1 C10_1 1.397(3)
C3_1 C7_1 1.402(3)
C3_1 C4_1 1.526(4)
C4_1 C5_1 1.526(3)
C4_1 C6_1 1.532(4)
C4_1 H4A_1 1.0000
C5_1 H5A_1 0.9800
C5_1 H5B_1 0.9800
C5_1 H5C_1 0.9800
C6_1 H6A_1 0.9800
C6_1 H6B_1 0.9800
C6_1 H6C_1 0.9800
C7_1 C8_1 1.379(4)
C7_1 H7A_1 0.9500
F8_1 C41_1 1.343(3)
C8_1 C9_1 1.388(4)
C8_1 H8A_1 0.9500
F9_1 C42_1 1.340(3)
C9_1 C10_1 1.395(3)
C9_1 H9A_1 0.9500
F10_1 C43_1 1.346(3)
C10_1 C11_1 1.523(3)
F11_1 C44_1 1.355(3)
C11_1 C12_1 1.523(4)
C11_1 C13_1 1.530(4)
C11_1 H11A_1 1.0000
F12_1 C34_1 1.348(3)
C12_1 H12A_1 0.9800
C12_1 H12B_1 0.9800
C12_1 H12C_1 0.9800
F13_1 C35_1 1.352(3)
C13_1 H13A_1 0.9800
C13_1 H13B_1 0.9800
C13_1 H13C_1 0.9800
F14_1 C36_1 1.347(3)
C14_1 C15_1 1.343(4)
C14_1 H14A_1 0.9500
F15_1 C37_1 1.341(3)
C15_1 H15A_1 0.9500
F16_1 C38_1 1.355(3)
C16_1 C17_1 1.401(4)
C16_1 C24_1 1.404(4)
C17_1 C21_1 1.384(4)
C17_1 C18_1 1.519(4)
C18_1 C19_1 1.530(4)
C18_1 C20_1 1.541(4)
C18_1 H18A_1 1.0000
C19_1 H19A_1 0.9800
C19_1 H19B_1 0.9800
C19_1 H19C_1 0.9800
C20_1 H20A_1 0.9800
C20_1 H20B_1 0.9800
C20_1 H20C_1 0.9800
C21_1 C22_1 1.364(6)
C21_1 H21A_1 0.9500
C22_1 C23_1 1.387(6)
C22_1 H22A_1 0.9500
C23_1 C24_1 1.400(5)
C23_1 H23A_1 0.9500
C24_1 C25_1 1.513(5)
C25_1 C25'_1 1.532(5)
C25_1 C26_1 1.533(4)
C25_1 H25A_1 1.0000
C25'_1 H25B_1 0.9800
C25'_1 H25C_1 0.9800
C25'_1 H25D_1 0.9800
C26_1 H26A_1 0.9800
C26_1 H26B_1 0.9800
C26_1 H26C_1 0.9800
C27_1 C32_1 1.386(3)
C27_1 C28_1 1.390(3)
C28_1 C29_1 1.391(3)
C29_1 C30_1 1.372(4)
C30_1 C31_1 1.375(4)
C31_1 C32_1 1.381(3)
C33_1 C38_1 1.381(3)
C33_1 C34_1 1.393(3)
C34_1 C35_1 1.378(3)
C35_1 C36_1 1.367(4)
C36_1 C37_1 1.374(5)
C37_1 C38_1 1.394(4)
C39_1 C40_1 1.387(3)
C39_1 C44_1 1.394(3)
C40_1 C41_1 1.379(3)
C41_1 C42_1 1.376(3)
C42_1 C43_1 1.382(4)
C43_1 C44_1 1.380(3)
Cl2_2 Si2_2 2.0391(13)
Si2_2 O2_2 1.541(3)
Si2_2 C51_2 1.903(4)
Si2_2 C51'_3 2.416(16)
Si2_2 H2_2 1.49(2)
O2_2 B2_2 1.458(5)
B2_2 C85'_2 1.639(6)
B2_2 C91_2 1.647(6)
B2_2 C79_2 1.679(6)
F31_2 C84_2 1.364(4)
F32_2 C83_2 1.361(4)
F33_2 C82_2 1.340(4)
F34_2 C81_2 1.346(4)
F35_2 C80_2 1.358(4)
F41_2 C96_2 1.352(6)
F42_2 C95_2 1.342(6)
F43_2 C94_2 1.346(5)
F44_2 C93_2 1.349(6)
F45_2 C92_2 1.350(5)
F51_2 C90'_2 1.362(5)
F52_2 C89'_2 1.355(5)
F53_2 C88'_2 1.343(5)
F54_2 C87'_2 1.356(5)
F55_2 C86'_2 1.357(4)
C79_2 C84_2 1.377(5)
C79_2 C80_2 1.388(5)
C80_2 C81_2 1.377(5)
C81_2 C82_2 1.369(5)
C82_2 C83_2 1.370(5)
C83_2 C84_2 1.377(6)
C85'_2 C90'_2 1.369(5)
C85'_2 C86'_2 1.396(5)
C86'_2 C87'_2 1.378(5)
C87'_2 C88'_2 1.368(6)
C88'_2 C89'_2 1.363(6)
C89'_2 C90'_2 1.389(5)
C91_2 C92_2 1.373(5)
C91_2 C96_2 1.391(5)
C92_2 C93_2 1.375(5)
C93_2 C94_2 1.368(7)
C94_2 C95_2 1.355(7)
C95_2 C96_2 1.388(6)
Cl3'_3 B2'_3 1.99(2)
B2'_3 C79'_3 1.46(2)
B2'_3 C85'_3 1.70(2)
B2'_3 C91'_3 1.70(2)
F31'_3 C84'_3 1.367(8)
F32'_3 C83'_3 1.364(8)
F33'_3 C82'_3 1.333(8)
F34'_3 C81'_3 1.358(8)
F35'_3 C80'_3 1.325(7)
F41'_3 C96'_3 1.251(17)
F42'_3 C95'_3 1.323(15)
F43'_3 C94'_3 1.359(16)
F44'_3 C93'_3 1.363(17)
F45'_3 C92'_3 1.357(16)
F51'_3 C90'_3 1.314(15)
F52'_3 C89'_3 1.338(15)
F53'_3 C88'_3 1.35(2)
F54'_3 C87'_3 1.32(2)
F55'_3 C86'_3 1.325(15)
C79'_3 C80'_3 1.3900
C79'_3 C84'_3 1.3900
C80'_3 C81'_3 1.3900
C81'_3 C82'_3 1.3900
C82'_3 C83'_3 1.3900
C83'_3 C84'_3 1.3900
C85'_3 C86'_3 1.3900
C85'_3 C90'_3 1.3900
C86'_3 C87'_3 1.3900
C87'_3 C88'_3 1.3900
C88'_3 C89'_3 1.3900
C89'_3 C90'_3 1.3900
C91'_3 C92'_3 1.3900
C91'_3 C96'_3 1.3900
C92'_3 C93'_3 1.3900
C93'_3 C94'_3 1.3900
C94'_3 C95'_3 1.3900
C95'_3 C96'_3 1.3900
N3_2 C51_2 1.356(7)
N3_2 C65_2 1.364(6)
N3_2 C66_2 1.451(8)
N4_2 C51_2 1.353(5)
N4_2 C64_2 1.372(5)
N4_2 C52_2 1.456(5)
C64_2 C65_2 1.342(5)
C64_2 H64A_2 0.9500
C65_2 H65A_2 0.9500
C52_2 C53_2 1.398(7)
C52_2 C60_2 1.406(6)
C53_2 C57_2 1.387(7)
C53_2 C54_2 1.514(6)
C54_2 C56_2 1.477(9)
C54_2 C55_2 1.519(7)
C54_2 H54A_2 1.0000
C55_2 H55A_2 0.9800
C55_2 H55B_2 0.9800
C55_2 H55C_2 0.9800
C56_2 H56A_2 0.9800
C56_2 H56B_2 0.9800
C56_2 H56C_2 0.9800
C57_2 C58_2 1.399(7)
C57_2 H57A_2 0.9500
C58_2 C59_2 1.350(8)
C58_2 H58A_2 0.9500
C59_2 C60_2 1.396(6)
C59_2 H59A_2 0.9500
C60_2 C61_2 1.520(7)
C61_2 C63_2 1.525(7)
C61_2 C62_2 1.563(8)
C61_2 H61A_2 1.0000
C62_2 H62A_2 0.9800
C62_2 H62B_2 0.9800
C62_2 H62C_2 0.9800
C63_2 H63A_2 0.9800
C63_2 H63B_2 0.9800
C63_2 H63C_2 0.9800
C66_2 C67_2 1.370(6)
C66_2 C74_2 1.412(6)
C67_2 C68_2 1.451(6)
C67_2 C69_2 1.484(8)
C68_2 C72_2 1.365(8)
C68_2 H68A_2 0.9500
C69_2 C70_2 1.504(8)
C69_2 C71_2 1.567(9)
C69_2 H69A_2 1.0000
C70_2 H70A_2 0.9800
C70_2 H70B_2 0.9800
C70_2 H70C_2 0.9800
C70_2 H71B_3 1.2964
C71_2 H71A_2 0.9800
C71_2 H71B_2 0.9800
C71_2 H71C_2 0.9800
C71_2 H71A_3 1.1999
C71_2 H71C_3 0.8771
C72_2 C73_2 1.345(8)
C72_2 H72A_2 0.9500
C73_2 C74_2 1.364(7)
C73_2 H73A_2 0.9500
C74_2 C75_2 1.498(8)
C75_2 C78_2 1.525(8)
C75_2 C76_2 1.553(9)
C75_2 H75A_2 1.0000
C76_2 H76A_2 0.9800
C76_2 H76B_2 0.9800
C76_2 H76C_2 0.9800
C78_2 H78A_2 0.9800
C78_2 H78B_2 0.9800
C78_2 H78C_2 0.9800
C64'_3 C65'_3 1.32(2)
C64'_3 N4'_3 1.37(2)
C64'_3 H64B_3 0.9500
C51'_3 N3'_3 1.31(3)
C51'_3 N4'_3 1.32(2)
C51'_3 H51'_3 0.9500
C65'_3 N3'_3 1.38(3)
C65'_3 H65B_3 0.9500
N4'_3 C52'_3 1.49(3)
N3'_3 C66'_3 1.48(4)
C52'_3 C53'_3 1.34(3)
C52'_3 C60'_3 1.42(3)
C53'_3 C54'_3 1.44(3)
C53'_3 C57'_3 1.50(4)
C54'_3 C55'_3 1.44(3)
C54'_3 C56'_3 1.68(3)
C55'_3 H55D_3 0.9800
C55'_3 H55E_3 0.9800
C55'_3 H55F_3 0.9800
C56'_3 H56D_3 0.9800
C56'_3 H56E_3 0.9800
C56'_3 H56F_3 0.9800
C57'_3 C58'_3 1.38(3)
C57'_3 H57B_3 0.9500
C58'_3 C59'_3 1.35(3)
C58'_3 H58B_3 0.9500
C59'_3 C60'_3 1.40(3)
C59'_3 H59B_3 0.9500
C63'_3 C61'_3 1.524(17)
C63'_3 H63A_3 0.9800
C63'_3 H63B_3 0.9800
C63'_3 H63C_3 0.9800
C60'_3 C61'_3 1.46(3)
C61'_3 C62'_3 1.482(17)
C61'_3 H61'_3 1.0000
C62'_3 H62A_3 0.9800
C62'_3 H62B_3 0.9800
C62'_3 H62C_3 0.9800
C69'_3 C67'_3 1.46(3)
C69'_3 C70'_3 1.493(17)
C69'_3 C71'_3 1.552(19)
C69'_3 H69B_3 1.0000
C70'_3 H70A_3 0.9800
C70'_3 H70B_3 0.9800
C70'_3 H70C_3 0.9800
C71'_3 H71A_3 0.9800
C71'_3 H71B_3 0.9800
C71'_3 H71C_3 0.9800
C66'_3 C67'_3 1.347(17)
C66'_3 C74'_3 1.398(17)
C67'_3 C68'_3 1.454(16)
C68'_3 C72'_3 1.342(17)
C68'_3 H68B_3 0.9500
C72'_3 C73'_3 1.346(18)
C72'_3 H72B_3 0.9500
C73'_3 C74'_3 1.360(17)
C73'_3 H73B_3 0.9500
C74'_3 C75'_3 1.57(3)
C75'_3 C78'_3 1.51(3)
C75'_3 C76'_3 1.551(16)
C75'_3 H75B_3 1.0000
C78'_3 H78D_3 0.9800
C78'_3 H78E_3 0.9800
C78'_3 H78F_3 0.9800
C76'_3 H76D_3 0.9800
C76'_3 H76E_3 0.9800
C76'_3 H76F_3 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
C1_1 Si1_1 O1_1 B1_1 -172.0(2)
Cl1_1 Si1_1 O1_1 B1_1 73.1(3)
Si1_1 O1_1 B1_1 C33_1 -152.3(2)
Si1_1 O1_1 B1_1 C27_1 84.5(3)
Si1_1 O1_1 B1_1 C39_1 -32.9(3)
C14_1 N2_1 C1_1 N1_1 -0.4(2)
C2_1 N2_1 C1_1 N1_1 179.0(2)
C14_1 N2_1 C1_1 Si1_1 -178.66(17)
C2_1 N2_1 C1_1 Si1_1 0.7(3)
C15_1 N1_1 C1_1 N2_1 0.7(2)
C16_1 N1_1 C1_1 N2_1 -176.9(2)
C15_1 N1_1 C1_1 Si1_1 179.16(15)
C16_1 N1_1 C1_1 Si1_1 1.6(3)
O1_1 Si1_1 C1_1 N2_1 -28.7(2)
Cl1_1 Si1_1 C1_1 N2_1 92.1(2)
O1_1 Si1_1 C1_1 N1_1 153.23(16)
Cl1_1 Si1_1 C1_1 N1_1 -85.98(17)
C1_1 N2_1 C2_1 C3_1 90.6(3)
C14_1 N2_1 C2_1 C3_1 -90.1(3)
C1_1 N2_1 C2_1 C10_1 -95.1(3)
C14_1 N2_1 C2_1 C10_1 84.2(3)
C10_1 C2_1 C3_1 C7_1 -2.0(3)
N2_1 C2_1 C3_1 C7_1 171.77(19)
C10_1 C2_1 C3_1 C4_1 -179.6(2)
N2_1 C2_1 C3_1 C4_1 -5.9(3)
C2_1 C3_1 C4_1 C5_1 -143.0(2)
C7_1 C3_1 C4_1 C5_1 39.5(3)
C2_1 C3_1 C4_1 C6_1 93.1(3)
C7_1 C3_1 C4_1 C6_1 -84.4(3)
C2_1 C3_1 C7_1 C8_1 -0.1(3)
C4_1 C3_1 C7_1 C8_1 177.5(2)
C3_1 C7_1 C8_1 C9_1 2.0(4)
C7_1 C8_1 C9_1 C10_1 -2.0(4)
C8_1 C9_1 C10_1 C2_1 0.0(3)
C8_1 C9_1 C10_1 C11_1 -178.1(2)
C3_1 C2_1 C10_1 C9_1 2.0(3)
N2_1 C2_1 C10_1 C9_1 -171.75(19)
C3_1 C2_1 C10_1 C11_1 -179.8(2)
N2_1 C2_1 C10_1 C11_1 6.4(3)
C9_1 C10_1 C11_1 C12_1 -51.5(3)
C2_1 C10_1 C11_1 C12_1 130.5(2)
C9_1 C10_1 C11_1 C13_1 72.5(3)
C2_1 C10_1 C11_1 C13_1 -105.5(3)
C1_1 N2_1 C14_1 C15_1 -0.1(3)
C2_1 N2_1 C14_1 C15_1 -179.5(2)
N2_1 C14_1 C15_1 N1_1 0.5(3)
C1_1 N1_1 C15_1 C14_1 -0.7(3)
C16_1 N1_1 C15_1 C14_1 177.0(2)
C1_1 N1_1 C16_1 C17_1 97.2(3)
C15_1 N1_1 C16_1 C17_1 -80.1(3)
C1_1 N1_1 C16_1 C24_1 -84.6(3)
C15_1 N1_1 C16_1 C24_1 98.2(3)
C24_1 C16_1 C17_1 C21_1 0.9(4)
N1_1 C16_1 C17_1 C21_1 179.0(3)
C24_1 C16_1 C17_1 C18_1 -176.1(3)
N1_1 C16_1 C17_1 C18_1 2.0(4)
C21_1 C17_1 C18_1 C19_1 45.1(4)
C16_1 C17_1 C18_1 C19_1 -138.0(3)
C21_1 C17_1 C18_1 C20_1 -78.6(4)
C16_1 C17_1 C18_1 C20_1 98.3(3)
C16_1 C17_1 C21_1 C22_1 -0.6(5)
C18_1 C17_1 C21_1 C22_1 176.5(3)
C17_1 C21_1 C22_1 C23_1 0.1(6)
C21_1 C22_1 C23_1 C24_1 0.1(6)
C22_1 C23_1 C24_1 C16_1 0.2(5)
C22_1 C23_1 C24_1 C25_1 -178.9(3)
C17_1 C16_1 C24_1 C23_1 -0.7(4)
N1_1 C16_1 C24_1 C23_1 -178.8(2)
C17_1 C16_1 C24_1 C25_1 178.4(3)
N1_1 C16_1 C24_1 C25_1 0.3(4)
C23_1 C24_1 C25_1 C25'_1 89.7(4)
C16_1 C24_1 C25_1 C25'_1 -89.3(3)
C23_1 C24_1 C25_1 C26_1 -34.4(4)
C16_1 C24_1 C25_1 C26_1 146.6(3)
O1_1 B1_1 C27_1 C32_1 -171.2(2)
C33_1 B1_1 C27_1 C32_1 70.5(3)
C39_1 B1_1 C27_1 C32_1 -51.0(3)
O1_1 B1_1 C27_1 C28_1 6.4(3)
C33_1 B1_1 C27_1 C28_1 -112.0(2)
C39_1 B1_1 C27_1 C28_1 126.5(2)
C32_1 C27_1 C28_1 F1_1 -178.1(2)
B1_1 C27_1 C28_1 F1_1 4.2(4)
C32_1 C27_1 C28_1 C29_1 0.9(4)
B1_1 C27_1 C28_1 C29_1 -176.8(2)
F1_1 C28_1 C29_1 F2_1 -0.1(4)
C27_1 C28_1 C29_1 F2_1 -179.2(2)
F1_1 C28_1 C29_1 C30_1 179.6(2)
C27_1 C28_1 C29_1 C30_1 0.5(4)
F2_1 C29_1 C30_1 F3_1 -1.3(4)
C28_1 C29_1 C30_1 F3_1 179.1(2)
F2_1 C29_1 C30_1 C31_1 178.4(2)
C28_1 C29_1 C30_1 C31_1 -1.2(4)
F3_1 C30_1 C31_1 F5_1 1.0(4)
C29_1 C30_1 C31_1 F5_1 -178.7(2)
F3_1 C30_1 C31_1 C32_1 -179.8(2)
C29_1 C30_1 C31_1 C32_1 0.5(4)
F5_1 C31_1 C32_1 F6_1 0.9(3)
C30_1 C31_1 C32_1 F6_1 -178.3(2)
F5_1 C31_1 C32_1 C27_1 -179.7(2)
C30_1 C31_1 C32_1 C27_1 1.1(4)
C28_1 C27_1 C32_1 F6_1 177.6(2)
B1_1 C27_1 C32_1 F6_1 -4.6(3)
C28_1 C27_1 C32_1 C31_1 -1.7(3)
B1_1 C27_1 C32_1 C31_1 176.1(2)
O1_1 B1_1 C33_1 C38_1 -121.7(2)
C27_1 B1_1 C33_1 C38_1 -0.3(3)
C39_1 B1_1 C33_1 C38_1 118.7(2)
O1_1 B1_1 C33_1 C34_1 57.3(2)
C27_1 B1_1 C33_1 C34_1 178.72(19)
C39_1 B1_1 C33_1 C34_1 -62.2(2)
C38_1 C33_1 C34_1 F12_1 -178.4(2)
B1_1 C33_1 C34_1 F12_1 2.5(3)
C38_1 C33_1 C34_1 C35_1 -0.6(3)
B1_1 C33_1 C34_1 C35_1 -179.8(2)
F12_1 C34_1 C35_1 F13_1 -2.2(3)
C33_1 C34_1 C35_1 F13_1 179.9(2)
F12_1 C34_1 C35_1 C36_1 179.3(2)
C33_1 C34_1 C35_1 C36_1 1.5(4)
F13_1 C35_1 C36_1 F14_1 -2.0(4)
C34_1 C35_1 C36_1 F14_1 176.4(2)
F13_1 C35_1 C36_1 C37_1 -179.6(2)
C34_1 C35_1 C36_1 C37_1 -1.1(4)
F14_1 C36_1 C37_1 F15_1 1.4(4)
C35_1 C36_1 C37_1 F15_1 178.9(2)
F14_1 C36_1 C37_1 C38_1 -177.5(2)
C35_1 C36_1 C37_1 C38_1 0.0(4)
C34_1 C33_1 C38_1 F16_1 -180.0(2)
B1_1 C33_1 C38_1 F16_1 -0.9(4)
C34_1 C33_1 C38_1 C37_1 -0.6(3)
B1_1 C33_1 C38_1 C37_1 178.4(2)
F15_1 C37_1 C38_1 F16_1 1.4(3)
C36_1 C37_1 C38_1 F16_1 -179.7(2)
F15_1 C37_1 C38_1 C33_1 -178.0(2)
C36_1 C37_1 C38_1 C33_1 0.9(4)
O1_1 B1_1 C39_1 C40_1 47.5(3)
C33_1 B1_1 C39_1 C40_1 163.76(19)
C27_1 B1_1 C39_1 C40_1 -72.7(2)
O1_1 B1_1 C39_1 C44_1 -135.9(2)
C33_1 B1_1 C39_1 C44_1 -19.7(3)
C27_1 B1_1 C39_1 C44_1 103.8(2)
C44_1 C39_1 C40_1 F7_1 -175.94(18)
B1_1 C39_1 C40_1 F7_1 1.1(3)
C44_1 C39_1 C40_1 C41_1 3.3(3)
B1_1 C39_1 C40_1 C41_1 -179.7(2)
F7_1 C40_1 C41_1 F8_1 -2.7(3)
C39_1 C40_1 C41_1 F8_1 178.03(19)
F7_1 C40_1 C41_1 C42_1 176.28(19)
C39_1 C40_1 C41_1 C42_1 -3.0(3)
F8_1 C41_1 C42_1 F9_1 -0.4(3)
C40_1 C41_1 C42_1 F9_1 -179.4(2)
F8_1 C41_1 C42_1 C43_1 179.2(2)
C40_1 C41_1 C42_1 C43_1 0.2(3)
F9_1 C42_1 C43_1 F10_1 1.4(3)
C41_1 C42_1 C43_1 F10_1 -178.3(2)
F9_1 C42_1 C43_1 C44_1 -178.6(2)
C41_1 C42_1 C43_1 C44_1 1.8(3)
F10_1 C43_1 C44_1 F11_1 -0.1(3)
C42_1 C43_1 C44_1 F11_1 179.8(2)
F10_1 C43_1 C44_1 C39_1 178.7(2)
C42_1 C43_1 C44_1 C39_1 -1.4(4)
C40_1 C39_1 C44_1 F11_1 177.71(19)
B1_1 C39_1 C44_1 F11_1 0.9(3)
C40_1 C39_1 C44_1 C43_1 -1.1(3)
B1_1 C39_1 C44_1 C43_1 -177.9(2)
C51_2 Si2_2 O2_2 B2_2 -174.3(4)
Cl2_2 Si2_2 O2_2 B2_2 68.0(5)
C51'_3 Si2_2 O2_2 B2_2 -168.1(6)
Si2_2 O2_2 B2_2 C85'_2 -147.3(3)
Si2_2 O2_2 B2_2 C91_2 91.1(5)
Si2_2 O2_2 B2_2 C79_2 -26.7(6)
O2_2 B2_2 C79_2 C84_2 -135.6(4)
C85'_2 B2_2 C79_2 C84_2 -19.7(6)
C91_2 B2_2 C79_2 C84_2 103.6(4)
O2_2 B2_2 C79_2 C80_2 52.2(5)
C85'_2 B2_2 C79_2 C80_2 168.1(3)
C91_2 B2_2 C79_2 C80_2 -68.6(4)
C84_2 C79_2 C80_2 F35_2 -175.8(4)
B2_2 C79_2 C80_2 F35_2 -2.3(5)
C84_2 C79_2 C80_2 C81_2 3.5(5)
B2_2 C79_2 C80_2 C81_2 177.0(4)
F35_2 C80_2 C81_2 F34_2 -3.8(5)
C79_2 C80_2 C81_2 F34_2 176.8(4)
F35_2 C80_2 C81_2 C82_2 175.6(4)
C79_2 C80_2 C81_2 C82_2 -3.8(5)
F34_2 C81_2 C82_2 F33_2 1.5(5)
C80_2 C81_2 C82_2 F33_2 -177.9(4)
F34_2 C81_2 C82_2 C83_2 179.9(4)
C80_2 C81_2 C82_2 C83_2 0.5(5)
F33_2 C82_2 C83_2 F32_2 2.4(6)
C81_2 C82_2 C83_2 F32_2 -176.0(4)
F33_2 C82_2 C83_2 C84_2 -179.2(4)
C81_2 C82_2 C83_2 C84_2 2.4(5)
F32_2 C83_2 C84_2 F31_2 -4.4(6)
C82_2 C83_2 C84_2 F31_2 177.2(5)
F32_2 C83_2 C84_2 C79_2 175.8(5)
C82_2 C83_2 C84_2 C79_2 -2.6(6)
C80_2 C79_2 C84_2 F31_2 179.9(5)
B2_2 C79_2 C84_2 F31_2 7.3(7)
C80_2 C79_2 C84_2 C83_2 -0.2(5)
B2_2 C79_2 C84_2 C83_2 -172.9(5)
O2_2 B2_2 C85'_2 C90'_2 -113.0(5)
C91_2 B2_2 C85'_2 C90'_2 6.8(6)
C79_2 B2_2 C85'_2 C90'_2 125.4(5)
O2_2 B2_2 C85'_2 C86'_2 60.7(4)
C91_2 B2_2 C85'_2 C86'_2 -179.5(4)
C79_2 B2_2 C85'_2 C86'_2 -60.9(5)
C90'_2 C85'_2 C86'_2 F55_2 -179.5(4)
B2_2 C85'_2 C86'_2 F55_2 5.8(5)
C90'_2 C85'_2 C86'_2 C87'_2 0.4(6)
B2_2 C85'_2 C86'_2 C87'_2 -174.3(4)
F55_2 C86'_2 C87'_2 F54_2 -1.7(6)
C85'_2 C86'_2 C87'_2 F54_2 178.5(4)
F55_2 C86'_2 C87'_2 C88'_2 -179.9(4)
C85'_2 C86'_2 C87'_2 C88'_2 0.3(6)
F54_2 C87'_2 C88'_2 F53_2 -0.7(7)
C86'_2 C87'_2 C88'_2 F53_2 177.5(4)
F54_2 C87'_2 C88'_2 C89'_2 -178.9(4)
C86'_2 C87'_2 C88'_2 C89'_2 -0.7(6)
F53_2 C88'_2 C89'_2 F52_2 -0.1(7)
C87'_2 C88'_2 C89'_2 F52_2 178.1(4)
F53_2 C88'_2 C89'_2 C90'_2 -177.8(4)
C87'_2 C88'_2 C89'_2 C90'_2 0.4(6)
C86'_2 C85'_2 C90'_2 F51_2 -178.7(4)
B2_2 C85'_2 C90'_2 F51_2 -4.7(7)
C86'_2 C85'_2 C90'_2 C89'_2 -0.7(6)
B2_2 C85'_2 C90'_2 C89'_2 173.3(4)
F52_2 C89'_2 C90'_2 F51_2 0.7(6)
C88'_2 C89'_2 C90'_2 F51_2 178.5(4)
F52_2 C89'_2 C90'_2 C85'_2 -177.4(4)
C88'_2 C89'_2 C90'_2 C85'_2 0.3(7)
O2_2 B2_2 C91_2 C92_2 -174.0(3)
C85'_2 B2_2 C91_2 C92_2 70.4(5)
C79_2 B2_2 C91_2 C92_2 -51.6(5)
O2_2 B2_2 C91_2 C96_2 5.7(5)
C85'_2 B2_2 C91_2 C96_2 -109.9(4)
C79_2 B2_2 C91_2 C96_2 128.1(4)
C96_2 C91_2 C92_2 F45_2 179.1(4)
B2_2 C91_2 C92_2 F45_2 -1.2(6)
C96_2 C91_2 C92_2 C93_2 -0.4(6)
B2_2 C91_2 C92_2 C93_2 179.4(4)
F45_2 C92_2 C93_2 F44_2 0.1(6)
C91_2 C92_2 C93_2 F44_2 179.6(4)
F45_2 C92_2 C93_2 C94_2 -177.9(4)
C91_2 C92_2 C93_2 C94_2 1.5(7)
F44_2 C93_2 C94_2 F43_2 1.2(7)
C92_2 C93_2 C94_2 F43_2 179.3(5)
F44_2 C93_2 C94_2 C95_2 -178.8(5)
C92_2 C93_2 C94_2 C95_2 -0.8(7)
F43_2 C94_2 C95_2 F42_2 0.9(7)
C93_2 C94_2 C95_2 F42_2 -179.1(4)
F43_2 C94_2 C95_2 C96_2 179.0(5)
C93_2 C94_2 C95_2 C96_2 -1.0(7)
F42_2 C95_2 C96_2 F41_2 0.3(6)
C94_2 C95_2 C96_2 F41_2 -177.8(4)
F42_2 C95_2 C96_2 C91_2 -179.6(4)
C94_2 C95_2 C96_2 C91_2 2.3(6)
C92_2 C91_2 C96_2 F41_2 178.6(4)
B2_2 C91_2 C96_2 F41_2 -1.1(6)
C92_2 C91_2 C96_2 C95_2 -1.6(5)
B2_2 C91_2 C96_2 C95_2 178.7(4)
C85'_3 B2'_3 C79'_3 C80'_3 159.7(13)
C91'_3 B2'_3 C79'_3 C80'_3 -64.0(19)
Cl3'_3 B2'_3 C79'_3 C80'_3 51.4(16)
C85'_3 B2'_3 C79'_3 C84'_3 -18.0(19)
C91'_3 B2'_3 C79'_3 C84'_3 118.3(14)
Cl3'_3 B2'_3 C79'_3 C84'_3 -126.3(10)
C84'_3 C79'_3 C80'_3 F35'_3 178.0(17)
B2'_3 C79'_3 C80'_3 F35'_3 0.4(19)
C84'_3 C79'_3 C80'_3 C81'_3 0.0
B2'_3 C79'_3 C80'_3 C81'_3 -177.6(17)
F35'_3 C80'_3 C81'_3 F34'_3 3.8(17)
C79'_3 C80'_3 C81'_3 F34'_3 -178.0(15)
F35'_3 C80'_3 C81'_3 C82'_3 -178.1(16)
C79'_3 C80'_3 C81'_3 C82'_3 0.0
F34'_3 C81'_3 C82'_3 F33'_3 -1.4(17)
C80'_3 C81'_3 C82'_3 F33'_3 -179.4(16)
F34'_3 C81'_3 C82'_3 C83'_3 178.0(15)
C80'_3 C81'_3 C82'_3 C83'_3 0.0
F33'_3 C82'_3 C83'_3 F32'_3 -4.8(17)
C81'_3 C82'_3 C83'_3 F32'_3 175.8(16)
F33'_3 C82'_3 C83'_3 C84'_3 179.4(16)
C81'_3 C82'_3 C83'_3 C84'_3 0.0
F32'_3 C83'_3 C84'_3 F31'_3 13.3(18)
C82'_3 C83'_3 C84'_3 F31'_3 -171.2(17)
F32'_3 C83'_3 C84'_3 C79'_3 -175.5(17)
C82'_3 C83'_3 C84'_3 C79'_3 0.0
C80'_3 C79'_3 C84'_3 F31'_3 170.0(19)
B2'_3 C79'_3 C84'_3 F31'_3 -12.2(19)
C80'_3 C79'_3 C84'_3 C83'_3 0.0
B2'_3 C79'_3 C84'_3 C83'_3 177.9(16)
C79'_3 B2'_3 C85'_3 C86'_3 -47.8(19)
C91'_3 B2'_3 C85'_3 C86'_3 175.6(11)
Cl3'_3 B2'_3 C85'_3 C86'_3 61.3(12)
C79'_3 B2'_3 C85'_3 C90'_3 136.4(14)
C91'_3 B2'_3 C85'_3 C90'_3 -0.2(18)
Cl3'_3 B2'_3 C85'_3 C90'_3 -114.5(10)
C90'_3 C85'_3 C86'_3 F55'_3 -177.1(14)
B2'_3 C85'_3 C86'_3 F55'_3 6.9(15)
C90'_3 C85'_3 C86'_3 C87'_3 0.0
B2'_3 C85'_3 C86'_3 C87'_3 -176.0(12)
F55'_3 C86'_3 C87'_3 F54'_3 -0.5(15)
C85'_3 C86'_3 C87'_3 F54'_3 -177.8(15)
F55'_3 C86'_3 C87'_3 C88'_3 177.3(13)
C85'_3 C86'_3 C87'_3 C88'_3 0.0
F54'_3 C87'_3 C88'_3 F53'_3 -7.4(14)
C86'_3 C87'_3 C88'_3 F53'_3 174.7(13)
F54'_3 C87'_3 C88'_3 C89'_3 177.9(14)
C86'_3 C87'_3 C88'_3 C89'_3 0.0
F53'_3 C88'_3 C89'_3 F52'_3 9.1(14)
C87'_3 C88'_3 C89'_3 F52'_3 -176.4(12)
F53'_3 C88'_3 C89'_3 C90'_3 -174.5(14)
C87'_3 C88'_3 C89'_3 C90'_3 0.0
F52'_3 C89'_3 C90'_3 F51'_3 -3.0(13)
C88'_3 C89'_3 C90'_3 F51'_3 -179.4(12)
F52'_3 C89'_3 C90'_3 C85'_3 176.4(12)
C88'_3 C89'_3 C90'_3 C85'_3 0.0
C86'_3 C85'_3 C90'_3 F51'_3 179.4(12)
B2'_3 C85'_3 C90'_3 F51'_3 -4.9(14)
C86'_3 C85'_3 C90'_3 C89'_3 0.0
B2'_3 C85'_3 C90'_3 C89'_3 175.7(13)
C79'_3 B2'_3 C91'_3 C92'_3 -47.5(16)
C85'_3 B2'_3 C91'_3 C92'_3 91.7(13)
Cl3'_3 B2'_3 C91'_3 C92'_3 -158.9(8)
C79'_3 B2'_3 C91'_3 C96'_3 134.1(13)
C85'_3 B2'_3 C91'_3 C96'_3 -86.7(15)
Cl3'_3 B2'_3 C91'_3 C96'_3 22.7(16)
C96'_3 C91'_3 C92'_3 F45'_3 179.2(13)
B2'_3 C91'_3 C92'_3 F45'_3 0.6(13)
C96'_3 C91'_3 C92'_3 C93'_3 0.0
B2'_3 C91'_3 C92'_3 C93'_3 -178.6(11)
F45'_3 C92'_3 C93'_3 F44'_3 2.1(13)
C91'_3 C92'_3 C93'_3 F44'_3 -178.7(13)
F45'_3 C92'_3 C93'_3 C94'_3 -179.2(12)
C91'_3 C92'_3 C93'_3 C94'_3 0.0
F44'_3 C93'_3 C94'_3 F43'_3 -0.5(14)
C92'_3 C93'_3 C94'_3 F43'_3 -179.1(12)
F44'_3 C93'_3 C94'_3 C95'_3 178.6(13)
C92'_3 C93'_3 C94'_3 C95'_3 0.0
F43'_3 C94'_3 C95'_3 F42'_3 -5.6(14)
C93'_3 C94'_3 C95'_3 F42'_3 175.3(12)
F43'_3 C94'_3 C95'_3 C96'_3 179.1(13)
C93'_3 C94'_3 C95'_3 C96'_3 0.0
F42'_3 C95'_3 C96'_3 F41'_3 -3.0(15)
C94'_3 C95'_3 C96'_3 F41'_3 172.2(14)
F42'_3 C95'_3 C96'_3 C91'_3 -175.2(13)
C94'_3 C95'_3 C96'_3 C91'_3 0.0
C92'_3 C91'_3 C96'_3 F41'_3 -171.7(15)
B2'_3 C91'_3 C96'_3 F41'_3 6.6(16)
C92'_3 C91'_3 C96'_3 C95'_3 0.0
B2'_3 C91'_3 C96'_3 C95'_3 178.3(13)
C64_2 N4_2 C51_2 N3_2 -1.4(5)
C52_2 N4_2 C51_2 N3_2 176.3(5)
C64_2 N4_2 C51_2 Si2_2 173.4(3)
C52_2 N4_2 C51_2 Si2_2 -8.9(7)
C65_2 N3_2 C51_2 N4_2 1.4(6)
C66_2 N3_2 C51_2 N4_2 179.7(6)
C65_2 N3_2 C51_2 Si2_2 -174.3(4)
C66_2 N3_2 C51_2 Si2_2 4.0(8)
O2_2 Si2_2 C51_2 N4_2 -22.1(4)
Cl2_2 Si2_2 C51_2 N4_2 98.6(4)
C51'_3 Si2_2 C51_2 N4_2 -82(4)
O2_2 Si2_2 C51_2 N3_2 152.1(4)
Cl2_2 Si2_2 C51_2 N3_2 -87.2(4)
C51'_3 Si2_2 C51_2 N3_2 92(4)
C51_2 N4_2 C64_2 C65_2 0.9(5)
C52_2 N4_2 C64_2 C65_2 -177.0(4)
N4_2 C64_2 C65_2 N3_2 0.0(6)
C51_2 N3_2 C65_2 C64_2 -0.9(6)
C66_2 N3_2 C65_2 C64_2 -179.3(5)
C51_2 N4_2 C52_2 C53_2 -86.8(5)
C64_2 N4_2 C52_2 C53_2 90.6(5)
C51_2 N4_2 C52_2 C60_2 102.2(5)
C64_2 N4_2 C52_2 C60_2 -80.4(5)
C60_2 C52_2 C53_2 C57_2 -0.4(7)
N4_2 C52_2 C53_2 C57_2 -170.6(4)
C60_2 C52_2 C53_2 C54_2 176.4(5)
N4_2 C52_2 C53_2 C54_2 6.2(7)
C57_2 C53_2 C54_2 C56_2 74.7(7)
C52_2 C53_2 C54_2 C56_2 -101.9(7)
C57_2 C53_2 C54_2 C55_2 -41.2(7)
C52_2 C53_2 C54_2 C55_2 142.1(5)
C52_2 C53_2 C57_2 C58_2 1.1(7)
C54_2 C53_2 C57_2 C58_2 -175.8(5)
C53_2 C57_2 C58_2 C59_2 -1.5(8)
C57_2 C58_2 C59_2 C60_2 1.2(8)
C58_2 C59_2 C60_2 C52_2 -0.5(7)
C58_2 C59_2 C60_2 C61_2 178.3(5)
C53_2 C52_2 C60_2 C59_2 0.1(6)
N4_2 C52_2 C60_2 C59_2 170.5(4)
C53_2 C52_2 C60_2 C61_2 -178.7(4)
N4_2 C52_2 C60_2 C61_2 -8.4(6)
C59_2 C60_2 C61_2 C63_2 51.6(6)
C52_2 C60_2 C61_2 C63_2 -129.6(5)
C59_2 C60_2 C61_2 C62_2 -70.7(6)
C52_2 C60_2 C61_2 C62_2 108.1(5)
C51_2 N3_2 C66_2 C67_2 82.2(9)
C65_2 N3_2 C66_2 C67_2 -99.6(7)
C51_2 N3_2 C66_2 C74_2 -96.6(7)
C65_2 N3_2 C66_2 C74_2 81.5(8)
C74_2 C66_2 C67_2 C68_2 0.2(9)
N3_2 C66_2 C67_2 C68_2 -178.5(5)
C74_2 C66_2 C67_2 C69_2 -175.1(5)
N3_2 C66_2 C67_2 C69_2 6.1(9)
C66_2 C67_2 C68_2 C72_2 0.1(8)
C69_2 C67_2 C68_2 C72_2 175.4(5)
C66_2 C67_2 C69_2 C70_2 -153.1(6)
C68_2 C67_2 C69_2 C70_2 31.9(8)
C66_2 C67_2 C69_2 C71_2 81.8(7)
C68_2 C67_2 C69_2 C71_2 -93.2(6)
C67_2 C68_2 C72_2 C73_2 -2.3(10)
C68_2 C72_2 C73_2 C74_2 4.0(10)
C72_2 C73_2 C74_2 C66_2 -3.5(9)
C72_2 C73_2 C74_2 C75_2 178.9(6)
C67_2 C66_2 C74_2 C73_2 1.5(9)
N3_2 C66_2 C74_2 C73_2 -179.7(5)
C67_2 C66_2 C74_2 C75_2 179.0(6)
N3_2 C66_2 C74_2 C75_2 -2.2(8)
C73_2 C74_2 C75_2 C78_2 -50.0(7)
C66_2 C74_2 C75_2 C78_2 132.5(6)
C73_2 C74_2 C75_2 C76_2 74.2(7)
C66_2 C74_2 C75_2 C76_2 -103.3(6)
O2_2 Si2_2 C51'_3 N3'_3 167.2(17)
C51_2 Si2_2 C51'_3 N3'_3 -71(4)
Cl2_2 Si2_2 C51'_3 N3'_3 -70.2(17)
O2_2 Si2_2 C51'_3 N4'_3 -50.0(17)
C51_2 Si2_2 C51'_3 N4'_3 72(4)
Cl2_2 Si2_2 C51'_3 N4'_3 72.6(17)
N4'_3 C64'_3 C65'_3 N3'_3 1(2)
N3'_3 C51'_3 N4'_3 C64'_3 4(2)
Si2_2 C51'_3 N4'_3 C64'_3 -139.0(14)
N3'_3 C51'_3 N4'_3 C52'_3 179(2)
Si2_2 C51'_3 N4'_3 C52'_3 36(3)
C65'_3 C64'_3 N4'_3 C51'_3 -3(2)
C65'_3 C64'_3 N4'_3 C52'_3 -178.2(17)
N4'_3 C51'_3 N3'_3 C65'_3 -4(3)
Si2_2 C51'_3 N3'_3 C65'_3 148.4(17)
N4'_3 C51'_3 N3'_3 C66'_3 179(2)
Si2_2 C51'_3 N3'_3 C66'_3 -29(3)
C64'_3 C65'_3 N3'_3 C51'_3 1(3)
C64'_3 C65'_3 N3'_3 C66'_3 179(3)
C51'_3 N4'_3 C52'_3 C53'_3 -105(2)
C64'_3 N4'_3 C52'_3 C53'_3 69(3)
C51'_3 N4'_3 C52'_3 C60'_3 79(2)
C64'_3 N4'_3 C52'_3 C60'_3 -107(2)
C60'_3 C52'_3 C53'_3 C54'_3 -175(2)
N4'_3 C52'_3 C53'_3 C54'_3 9(3)
C60'_3 C52'_3 C53'_3 C57'_3 4(4)
N4'_3 C52'_3 C53'_3 C57'_3 -171.9(18)
C52'_3 C53'_3 C54'_3 C55'_3 113(3)
C57'_3 C53'_3 C54'_3 C55'_3 -66(4)
C52'_3 C53'_3 C54'_3 C56'_3 -71(3)
C57'_3 C53'_3 C54'_3 C56'_3 110(3)
C52'_3 C53'_3 C57'_3 C58'_3 0(3)
C54'_3 C53'_3 C57'_3 C58'_3 179(2)
C53'_3 C57'_3 C58'_3 C59'_3 -4(3)
C57'_3 C58'_3 C59'_3 C60'_3 5(4)
C58'_3 C59'_3 C60'_3 C52'_3 -1(3)
C58'_3 C59'_3 C60'_3 C61'_3 -177(2)
C53'_3 C52'_3 C60'_3 C59'_3 -3(3)
N4'_3 C52'_3 C60'_3 C59'_3 172.4(17)
C53'_3 C52'_3 C60'_3 C61'_3 172(2)
N4'_3 C52'_3 C60'_3 C61'_3 -12(3)
C59'_3 C60'_3 C61'_3 C62'_3 -91(2)
C52'_3 C60'_3 C61'_3 C62'_3 94(3)
C59'_3 C60'_3 C61'_3 C63'_3 46(3)
C52'_3 C60'_3 C61'_3 C63'_3 -129(2)
C51'_3 N3'_3 C66'_3 C67'_3 84(3)
C65'_3 N3'_3 C66'_3 C67'_3 -93(3)
C51'_3 N3'_3 C66'_3 C74'_3 -97(3)
C65'_3 N3'_3 C66'_3 C74'_3 86(4)
C74'_3 C66'_3 C67'_3 C68'_3 -2(2)
N3'_3 C66'_3 C67'_3 C68'_3 178(2)
C74'_3 C66'_3 C67'_3 C69'_3 -176(2)
N3'_3 C66'_3 C67'_3 C69'_3 3(3)
C70'_3 C69'_3 C67'_3 C66'_3 -146.2(18)
C71'_3 C69'_3 C67'_3 C66'_3 71(2)
C70'_3 C69'_3 C67'_3 C68'_3 39(3)
C71'_3 C69'_3 C67'_3 C68'_3 -103(2)
C66'_3 C67'_3 C68'_3 C72'_3 1.2(16)
C69'_3 C67'_3 C68'_3 C72'_3 176(2)
C67'_3 C68'_3 C72'_3 C73'_3 -3(4)
C68'_3 C72'_3 C73'_3 C74'_3 4(4)
C72'_3 C73'_3 C74'_3 C66'_3 -3(3)
C72'_3 C73'_3 C74'_3 C75'_3 179(2)
C67'_3 C66'_3 C74'_3 C73'_3 3(3)
N3'_3 C66'_3 C74'_3 C73'_3 -177(2)
C67'_3 C66'_3 C74'_3 C75'_3 -179(2)
N3'_3 C66'_3 C74'_3 C75'_3 1(3)
C73'_3 C74'_3 C75'_3 C78'_3 -87(2)
C66'_3 C74'_3 C75'_3 C78'_3 95(2)
C73'_3 C74'_3 C75'_3 C76'_3 36(3)
C66'_3 C74'_3 C75'_3 C76'_3 -142(2)
