#------------------------------------------------------------------------------
#$Date: 2022-06-17 01:56:31 +0300 (Fri, 17 Jun 2022) $
#$Revision: 276073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710520.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_7710520
loop_
_publ_author_name
'Wohltmann, Wiebke Marie'
'Schmidtmann, Marc'
'Müller, Thomas'
_publ_section_title
;
 Covalent triflates as synthons for silolyl- and germolyl cations
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01446G
_journal_year                    2022
_chemical_formula_structural
'[SiC4(C6H5)2(Si(CH3)3)2(C7H12N2)(C6H5)] [CF3SO3]'
_chemical_formula_sum            'C36 H45 F3 N2 O3 S Si3'
_chemical_formula_weight         727.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.229(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.7374(19)
_cell_length_b                   10.6333(8)
_cell_length_c                   32.035(3)
_cell_measurement_reflns_used    9689
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      34.66
_cell_measurement_theta_min      2.35
_cell_volume                     7537.2(11)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            379845
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_min         1.329
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         33097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24532
_reflns_number_total             33097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01446g3.cif
_cod_data_source_block           ww150c
_cod_original_cell_volume        7537.2(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7710520
_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   0.913
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
S1 S 0.08260(2) 0.63292(4) 0.42462(2) 0.03097(7) Uani 1 1 d . . . . .
F1 F 0.18434(4) 0.51197(9) 0.46501(3) 0.0394(2) Uani 1 1 d . . . . .
F2 F 0.15417(5) 0.50825(11) 0.39299(4) 0.0504(3) Uani 1 1 d . . . . .
F3 F 0.11067(6) 0.39229(10) 0.42729(4) 0.0602(3) Uani 1 1 d . . . . .
O1 O 0.03249(5) 0.60574(17) 0.38389(4) 0.0564(4) Uani 1 1 d . . . . .
O2 O 0.07057(5) 0.61491(13) 0.46534(4) 0.0426(3) Uani 1 1 d . . . . .
O3 O 0.11765(5) 0.74211(11) 0.42337(5) 0.0456(3) Uani 1 1 d . . . . .
C71 C 0.13516(7) 0.50549(13) 0.42752(5) 0.0315(3) Uani 1 1 d . . . . .
S2 S 0.11814(2) 0.59445(3) 0.94833(2) 0.02487(6) Uani 1 1 d . . . . .
F4 F 0.03397(4) 0.49501(12) 0.87785(3) 0.0488(3) Uani 1 1 d . . . . .
F5 F 0.08828(6) 0.36015(10) 0.92526(4) 0.0548(3) Uani 1 1 d . . . . .
F6 F 0.12465(5) 0.45810(12) 0.88207(4) 0.0528(3) Uani 1 1 d . . . . .
O4 O 0.17823(4) 0.55163(10) 0.97377(4) 0.0333(2) Uani 1 1 d . . . . .
O5 O 0.07680(5) 0.58906(12) 0.97210(4) 0.0392(2) Uani 1 1 d . . . . .
O6 O 0.11512(5) 0.70452(11) 0.92186(5) 0.0474(3) Uani 1 1 d . . . . .
C72 C 0.09004(6) 0.47071(14) 0.90651(5) 0.0309(3) Uani 1 1 d . . . . .
Si1 Si 0.20374(2) 0.57718(3) 0.63834(2) 0.01396(5) Uani 1 1 d . . . . .
Si2 Si 0.16373(2) 0.84214(3) 0.57814(2) 0.01999(6) Uani 1 1 d . . . . .
Si3 Si 0.17622(2) 0.37760(3) 0.71100(2) 0.01600(5) Uani 1 1 d . . . . .
N1 N 0.12200(4) 0.42464(9) 0.56817(3) 0.01882(16) Uani 1 1 d . . . . .
N2 N 0.21271(4) 0.38910(9) 0.57163(3) 0.01807(16) Uani 1 1 d . . . . .
C1 C 0.16105(4) 0.72784(10) 0.62200(3) 0.01534(16) Uani 1 1 d . . . . .
C2 C 0.12625(4) 0.73328(9) 0.64770(3) 0.01404(16) Uani 1 1 d . . . . .
C3 C 0.13442(4) 0.62967(9) 0.68179(3) 0.01385(16) Uani 1 1 d . . . . .
C4 C 0.16970(4) 0.52983(9) 0.68012(3) 0.01397(16) Uani 1 1 d . . . . .
C5 C 0.07822(4) 0.82981(10) 0.64141(3) 0.01618(17) Uani 1 1 d . . . . .
C6 C 0.09142(6) 0.95220(12) 0.65708(5) 0.0295(3) Uani 1 1 d . . . . .
H6 H 0.131899 0.975104 0.674259 0.035 Uiso 1 1 calc R U . . .
C7 C 0.04553(7) 1.04150(13) 0.64769(6) 0.0391(3) Uani 1 1 d . . . . .
H7 H 0.055052 1.125012 0.658479 0.047 Uiso 1 1 calc R U . . .
C8 C -0.01374(6) 1.00999(13) 0.62285(5) 0.0333(3) Uani 1 1 d . . . . .
H8 H -0.044776 1.071447 0.616429 0.040 Uiso 1 1 calc R U . . .
C9 C -0.02731(5) 0.88800(13) 0.60746(4) 0.0265(2) Uani 1 1 d . . . . .
H9 H -0.067918 0.865409 0.590509 0.032 Uiso 1 1 calc R U . . .
C10 C 0.01821(5) 0.79836(11) 0.61670(4) 0.0214(2) Uani 1 1 d . . . . .
H10 H 0.008399 0.714768 0.606081 0.026 Uiso 1 1 calc R U . . .
C11 C 0.10855(5) 0.64143(10) 0.71762(4) 0.01611(17) Uani 1 1 d . . . . .
C12 C 0.14884(5) 0.65349(11) 0.76175(4) 0.0220(2) Uani 1 1 d . . . . .
H12 H 0.190914 0.660298 0.767594 0.026 Uiso 1 1 calc R U . . .
C13 C 0.12830(7) 0.65569(13) 0.79737(4) 0.0303(3) Uani 1 1 d . . . . .
H13 H 0.156197 0.663669 0.827242 0.036 Uiso 1 1 calc R U . . .
C14 C 0.06685(7) 0.64617(14) 0.78893(5) 0.0335(3) Uani 1 1 d . . . . .
H14 H 0.052421 0.647928 0.812978 0.040 Uiso 1 1 calc R U . . .
C15 C 0.02665(6) 0.63407(14) 0.74522(5) 0.0340(3) Uani 1 1 d . . . . .
H15 H -0.015360 0.626698 0.739560 0.041 Uiso 1 1 calc R U . . .
C16 C 0.04676(5) 0.63253(13) 0.70956(4) 0.0261(2) Uani 1 1 d . . . . .
H16 H 0.018579 0.625447 0.679756 0.031 Uiso 1 1 calc R U . . .
C17 C 0.19659(7) 0.75571(16) 0.54178(4) 0.0339(3) Uani 1 1 d . . . . .
H17A H 0.238020 0.730056 0.559554 0.051 Uiso 1 1 calc R U . . .
H17B H 0.196938 0.810616 0.517301 0.051 Uiso 1 1 calc R U . . .
H17C H 0.172097 0.680983 0.529337 0.051 Uiso 1 1 calc R U . . .
C18 C 0.21395(8) 0.97661(14) 0.60621(5) 0.0368(3) Uani 1 1 d . . . . .
H18A H 0.192296 1.033110 0.619389 0.055 Uiso 1 1 calc R U . . .
H18B H 0.225616 1.022778 0.584123 0.055 Uiso 1 1 calc R U . . .
H18C H 0.250256 0.944405 0.629839 0.055 Uiso 1 1 calc R U . . .
C19 C 0.08803(7) 0.90045(16) 0.54154(5) 0.0371(3) Uani 1 1 d . . . . .
H19A H 0.061364 0.828766 0.528874 0.056 Uiso 1 1 calc R U . . .
H19B H 0.092104 0.951115 0.517234 0.056 Uiso 1 1 calc R U . . .
H19C H 0.070762 0.952186 0.559238 0.056 Uiso 1 1 calc R U . . .
C20 C 0.18791(5) 0.25229(11) 0.67359(4) 0.0232(2) Uani 1 1 d . . . . .
H20A H 0.152627 0.248945 0.645663 0.035 Uiso 1 1 calc R U . . .
H20B H 0.193136 0.170688 0.688749 0.035 Uiso 1 1 calc R U . . .
H20C H 0.224050 0.271862 0.666846 0.035 Uiso 1 1 calc R U . . .
C21 C 0.24033(6) 0.37504(13) 0.76613(4) 0.0280(2) Uani 1 1 d . . . . .
H21A H 0.278045 0.395140 0.761653 0.042 Uiso 1 1 calc R U . . .
H21B H 0.243473 0.291207 0.779492 0.042 Uiso 1 1 calc R U . . .
H21C H 0.233125 0.437423 0.786151 0.042 Uiso 1 1 calc R U . . .
C22 C 0.10573(6) 0.33840(12) 0.72115(5) 0.0261(2) Uani 1 1 d . . . . .
H22A H 0.101808 0.394267 0.744278 0.039 Uiso 1 1 calc R U . . .
H22B H 0.107545 0.250893 0.731151 0.039 Uiso 1 1 calc R U . . .
H22C H 0.070757 0.349440 0.693353 0.039 Uiso 1 1 calc R U . . .
C23 C 0.28801(4) 0.58485(10) 0.66334(4) 0.01711(17) Uani 1 1 d . . . . .
C24 C 0.32014(5) 0.49032(12) 0.69269(5) 0.0268(2) Uani 1 1 d . . . . .
H24 H 0.298457 0.425120 0.700543 0.032 Uiso 1 1 calc R U . . .
C25 C 0.38303(5) 0.48924(13) 0.71070(5) 0.0300(3) Uani 1 1 d . . . . .
H25 H 0.403802 0.424640 0.730896 0.036 Uiso 1 1 calc R U . . .
C26 C 0.41513(5) 0.58275(13) 0.69904(5) 0.0288(3) Uani 1 1 d . . . . .
H26 H 0.458059 0.581072 0.710345 0.035 Uiso 1 1 calc R U . . .
C27 C 0.38437(6) 0.67855(15) 0.67085(5) 0.0326(3) Uani 1 1 d . . . . .
H27 H 0.406358 0.743886 0.663395 0.039 Uiso 1 1 calc R U . . .
C28 C 0.32147(5) 0.68025(12) 0.65328(4) 0.0255(2) Uani 1 1 d . . . . .
H28 H 0.301034 0.747255 0.634175 0.031 Uiso 1 1 calc R U . . .
C29 C 0.17979(4) 0.46137(10) 0.58924(3) 0.01628(17) Uani 1 1 d . . . . .
C30 C 0.11819(5) 0.32916(11) 0.53815(4) 0.02035(19) Uani 1 1 d . . . . .
C31 C 0.17550(5) 0.30639(10) 0.54022(4) 0.01816(18) Uani 1 1 d . . . . .
C32 C 0.06928(5) 0.47914(16) 0.57470(5) 0.0368(4) Uani 1 1 d . . . . .
H32A H 0.067638 0.449916 0.603246 0.055 Uiso 1 1 calc R U . . .
H32B H 0.032494 0.452977 0.550167 0.055 Uiso 1 1 calc R U . . .
H32C H 0.072347 0.571069 0.575051 0.055 Uiso 1 1 calc R U . . .
C33 C 0.05996(6) 0.27157(15) 0.50992(5) 0.0358(3) Uani 1 1 d . . . . .
H33A H 0.035234 0.334287 0.488764 0.054 Uiso 1 1 calc R U . . .
H33B H 0.038447 0.241965 0.529017 0.054 Uiso 1 1 calc R U . . .
H33C H 0.067704 0.200391 0.493314 0.054 Uiso 1 1 calc R U . . .
C34 C 0.19769(6) 0.21573(12) 0.51440(4) 0.0262(2) Uani 1 1 d . . . . .
H34A H 0.166005 0.153920 0.499895 0.039 Uiso 1 1 calc R U . . .
H34B H 0.233590 0.172429 0.534723 0.039 Uiso 1 1 calc R U . . .
H34C H 0.208105 0.261027 0.491541 0.039 Uiso 1 1 calc R U . . .
C35 C 0.27779(6) 0.39709(17) 0.58114(6) 0.0381(3) Uani 1 1 d . . . . .
H35A H 0.291387 0.483949 0.588844 0.057 Uiso 1 1 calc R U . . .
H35B H 0.286187 0.370981 0.554636 0.057 Uiso 1 1 calc R U . . .
H35C H 0.299344 0.341676 0.606316 0.057 Uiso 1 1 calc R U . . .
Si4 Si 0.19832(2) 0.61838(3) 0.13582(2) 0.01234(5) Uani 1 1 d . . . . .
Si5 Si 0.15393(2) 0.87993(3) 0.07380(2) 0.01673(6) Uani 1 1 d . . . . .
Si6 Si 0.17621(2) 0.42374(3) 0.21175(2) 0.01378(5) Uani 1 1 d . . . . .
N3 N 0.12007(4) 0.44513(8) 0.07203(3) 0.01569(15) Uani 1 1 d . . . . .
N4 N 0.20919(4) 0.43388(8) 0.06913(3) 0.01641(15) Uani 1 1 d . . . . .
C36 C 0.15347(4) 0.76569(9) 0.11835(3) 0.01435(16) Uani 1 1 d . . . . .
C37 C 0.12281(4) 0.77641(9) 0.14698(3) 0.01304(15) Uani 1 1 d . . . . .
C38 C 0.13434(4) 0.67664(9) 0.18281(3) 0.01218(15) Uani 1 1 d . . . . .
C39 C 0.16787(4) 0.57495(9) 0.17995(3) 0.01237(15) Uani 1 1 d . . . . .
C40 C 0.07644(4) 0.87560(9) 0.14265(3) 0.01565(17) Uani 1 1 d . . . . .
C41 C 0.08652(6) 0.97600(13) 0.17217(6) 0.0350(3) Uani 1 1 d . . . . .
H41 H 0.123677 0.981918 0.196863 0.042 Uiso 1 1 calc R U . . .
C42 C 0.04250(7) 1.06800(14) 0.16577(7) 0.0467(4) Uani 1 1 d . . . . .
H42 H 0.050073 1.136815 0.185976 0.056 Uiso 1 1 calc R U . . .
C43 C -0.01223(7) 1.06035(15) 0.13026(6) 0.0404(4) Uani 1 1 d . . . . .
H43 H -0.041602 1.124878 0.125411 0.048 Uiso 1 1 calc R U . . .
C44 C -0.02354(7) 0.95776(19) 0.10203(5) 0.0431(4) Uani 1 1 d . . . . .
H44 H -0.061606 0.949586 0.078367 0.052 Uiso 1 1 calc R U . . .
C45 C 0.02053(6) 0.86645(15) 0.10810(4) 0.0314(3) Uani 1 1 d . . . . .
H45 H 0.012337 0.796560 0.088316 0.038 Uiso 1 1 calc R U . . .
C46 C 0.11089(4) 0.69063(9) 0.21983(3) 0.01393(16) Uani 1 1 d . . . . .
C47 C 0.15230(5) 0.69182(10) 0.26389(3) 0.01775(18) Uani 1 1 d . . . . .
H47 H 0.194382 0.693279 0.269307 0.021 Uiso 1 1 calc R U . . .
C48 C 0.13271(6) 0.69088(12) 0.29996(4) 0.0245(2) Uani 1 1 d . . . . .
H48 H 0.161347 0.692294 0.329734 0.029 Uiso 1 1 calc R U . . .
C49 C 0.07126(6) 0.68787(12) 0.29239(4) 0.0277(2) Uani 1 1 d . . . . .
H49 H 0.057669 0.684731 0.316848 0.033 Uiso 1 1 calc R U . . .
C50 C 0.03001(6) 0.68949(12) 0.24874(5) 0.0264(2) Uani 1 1 d . . . . .
H50 H -0.012036 0.688686 0.243464 0.032 Uiso 1 1 calc R U . . .
C51 C 0.04922(5) 0.69228(11) 0.21258(4) 0.01975(19) Uani 1 1 d . . . . .
H51 H 0.020366 0.695309 0.182897 0.024 Uiso 1 1 calc R U . . .
C52 C 0.20509(6) 0.81679(13) 0.04626(4) 0.0252(2) Uani 1 1 d . . . . .
H52A H 0.190823 0.733691 0.033606 0.038 Uiso 1 1 calc R U . . .
H52B H 0.246198 0.809568 0.068423 0.038 Uiso 1 1 calc R U . . .
H52C H 0.205136 0.873954 0.022271 0.038 Uiso 1 1 calc R U . . .
C53 C 0.18372(8) 1.03246(12) 0.10173(5) 0.0345(3) Uani 1 1 d . . . . .
H53A H 0.222518 1.018347 0.126132 0.052 Uiso 1 1 calc R U . . .
H53B H 0.154873 1.068573 0.113869 0.052 Uiso 1 1 calc R U . . .
H53C H 0.189434 1.090667 0.079876 0.052 Uiso 1 1 calc R U . . .
C54 C 0.07901(6) 0.90164(16) 0.02788(5) 0.0346(3) Uani 1 1 d . . . . .
H54A H 0.051484 0.945164 0.039615 0.052 Uiso 1 1 calc R U . . .
H54B H 0.062125 0.819301 0.016083 0.052 Uiso 1 1 calc R U . . .
H54C H 0.084105 0.951855 0.003837 0.052 Uiso 1 1 calc R U . . .
C55 C 0.18362(5) 0.29362(10) 0.17455(4) 0.02058(19) Uani 1 1 d . . . . .
H55A H 0.218250 0.310399 0.165592 0.031 Uiso 1 1 calc R U . . .
H55B H 0.146699 0.288845 0.147822 0.031 Uiso 1 1 calc R U . . .
H55C H 0.189800 0.213634 0.190789 0.031 Uiso 1 1 calc R U . . .
C56 C 0.24416(6) 0.42259(12) 0.26450(4) 0.0251(2) Uani 1 1 d . . . . .
H56A H 0.238444 0.482874 0.285768 0.038 Uiso 1 1 calc R U . . .
H56B H 0.279914 0.446164 0.257822 0.038 Uiso 1 1 calc R U . . .
H56C H 0.249806 0.338120 0.277618 0.038 Uiso 1 1 calc R U . . .
C57 C 0.10720(5) 0.38808(11) 0.22443(4) 0.0230(2) Uani 1 1 d . . . . .
H57A H 0.071395 0.395470 0.196989 0.034 Uiso 1 1 calc R U . . .
H57B H 0.104068 0.447729 0.246809 0.034 Uiso 1 1 calc R U . . .
H57C H 0.109866 0.302281 0.236168 0.034 Uiso 1 1 calc R U . . .
C58 C 0.28245(4) 0.63124(10) 0.15985(3) 0.01546(16) Uani 1 1 d . . . . .
C59 C 0.31690(5) 0.52786(11) 0.18237(4) 0.0228(2) Uani 1 1 d . . . . .
H59 H 0.296889 0.454071 0.186409 0.027 Uiso 1 1 calc R U . . .
C60 C 0.37966(5) 0.53125(12) 0.19888(5) 0.0267(2) Uani 1 1 d . . . . .
H60 H 0.402136 0.460587 0.214306 0.032 Uiso 1 1 calc R U . . .
C61 C 0.40950(5) 0.63786(13) 0.19282(4) 0.0257(2) Uani 1 1 d . . . . .
H61 H 0.452396 0.639436 0.203210 0.031 Uiso 1 1 calc R U . . .
C62 C 0.37649(5) 0.74196(12) 0.17157(4) 0.0250(2) Uani 1 1 d . . . . .
H62 H 0.396862 0.815523 0.167797 0.030 Uiso 1 1 calc R U . . .
C63 C 0.31359(5) 0.73941(11) 0.15569(4) 0.01952(19) Uani 1 1 d . . . . .
H63 H 0.291491 0.812182 0.141826 0.023 Uiso 1 1 calc R U . . .
C64 C 0.17571(4) 0.49757(9) 0.08858(3) 0.01429(16) Uani 1 1 d . . . . .
C65 C 0.11844(5) 0.34841(10) 0.04303(4) 0.01839(18) Uani 1 1 d . . . . .
C66 C 0.17462(5) 0.34126(10) 0.04112(4) 0.01913(18) Uani 1 1 d . . . . .
C67 C 0.06730(5) 0.48569(12) 0.08178(4) 0.0243(2) Uani 1 1 d . . . . .
H67A H 0.072591 0.573422 0.091831 0.037 Uiso 1 1 calc R U . . .
H67B H 0.062917 0.432437 0.105391 0.037 Uiso 1 1 calc R U . . .
H67C H 0.031021 0.478396 0.054672 0.037 Uiso 1 1 calc R U . . .
C68 C 0.06275(6) 0.27460(12) 0.01959(4) 0.0275(2) Uani 1 1 d . . . . .
H68A H 0.031407 0.330446 0.000071 0.041 Uiso 1 1 calc R U . . .
H68B H 0.048450 0.236046 0.041727 0.041 Uiso 1 1 calc R U . . .
H68C H 0.071677 0.208641 0.001532 0.041 Uiso 1 1 calc R U . . .
C69 C 0.19868(7) 0.25863(12) 0.01404(5) 0.0290(3) Uani 1 1 d . . . . .
H69A H 0.237495 0.223096 0.033285 0.044 Uiso 1 1 calc R U . . .
H69B H 0.204427 0.307953 -0.009947 0.044 Uiso 1 1 calc R U . . .
H69C H 0.169972 0.190351 0.000944 0.044 Uiso 1 1 calc R U . . .
C70 C 0.27045(5) 0.46326(13) 0.07134(4) 0.0246(2) Uani 1 1 d . . . . .
H70A H 0.297492 0.393278 0.085484 0.037 Uiso 1 1 calc R U . . .
H70B H 0.284658 0.539885 0.089035 0.037 Uiso 1 1 calc R U . . .
H70C H 0.270212 0.476280 0.040996 0.037 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
O3 S1 O1 115.67(9) . . ?
O3 S1 O2 115.95(8) . . ?
O1 S1 O2 114.98(7) . . ?
O3 S1 C71 102.10(7) . . ?
O1 S1 C71 102.86(8) . . ?
O2 S1 C71 102.17(7) . . ?
F3 C71 F2 106.96(12) . . ?
F3 C71 F1 106.71(12) . . ?
F2 C71 F1 107.16(13) . . ?
F3 C71 S1 112.42(11) . . ?
F2 C71 S1 111.80(10) . . ?
F1 C71 S1 111.47(9) . . ?
O6 S2 O4 114.93(7) . . ?
O6 S2 O5 116.52(8) . . ?
O4 S2 O5 114.38(7) . . ?
O6 S2 C72 103.20(8) . . ?
O4 S2 C72 102.24(7) . . ?
O5 S2 C72 102.77(7) . . ?
F5 C72 F6 107.70(13) . . ?
F5 C72 F4 107.13(12) . . ?
F6 C72 F4 106.71(12) . . ?
F5 C72 S2 111.71(10) . . ?
F6 C72 S2 111.43(10) . . ?
F4 C72 S2 111.88(11) . . ?
C4 Si1 C1 95.78(4) . . ?
C4 Si1 C23 112.27(5) . . ?
C1 Si1 C23 118.11(5) . . ?
C4 Si1 C29 109.82(5) . . ?
C1 Si1 C29 110.61(5) . . ?
C23 Si1 C29 109.48(5) . . ?
C19 Si2 C17 107.33(7) . . ?
C19 Si2 C18 110.50(8) . . ?
C17 Si2 C18 109.85(8) . . ?
C19 Si2 C1 113.64(6) . . ?
C17 Si2 C1 106.51(6) . . ?
C18 Si2 C1 108.89(6) . . ?
C22 Si3 C21 107.91(6) . . ?
C22 Si3 C4 112.18(5) . . ?
C21 Si3 C4 113.26(6) . . ?
C22 Si3 C20 107.58(6) . . ?
C21 Si3 C20 109.56(6) . . ?
C4 Si3 C20 106.20(5) . . ?
C29 N1 C30 111.11(9) . . ?
C29 N1 C32 125.61(10) . . ?
C30 N1 C32 123.27(10) . . ?
C29 N2 C31 110.48(9) . . ?
C29 N2 C35 127.15(10) . . ?
C31 N2 C35 122.30(9) . . ?
C2 C1 Si1 104.68(7) . . ?
C2 C1 Si2 128.13(8) . . ?
Si1 C1 Si2 127.15(5) . . ?
C1 C2 C5 123.25(9) . . ?
C1 C2 C3 117.24(9) . . ?
C5 C2 C3 119.35(8) . . ?
C4 C3 C11 121.68(9) . . ?
C4 C3 C2 117.26(8) . . ?
C11 C3 C2 120.91(8) . . ?
C3 C4 Si1 104.44(7) . . ?
C3 C4 Si3 125.84(7) . . ?
Si1 C4 Si3 129.60(5) . . ?
C6 C5 C10 118.65(10) . . ?
C6 C5 C2 122.28(10) . . ?
C10 C5 C2 118.96(9) . . ?
C5 C6 C7 120.27(12) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.78(13) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 119.29(12) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 120.28(12) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 120.74(11) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
C12 C11 C16 118.76(10) . . ?
C12 C11 C3 117.73(9) . . ?
C16 C11 C3 123.36(10) . . ?
C13 C12 C11 121.06(11) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 119.59(13) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 119.64(11) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 121.08(12) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 119.86(12) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.38(10) . . ?
C28 C23 Si1 122.91(9) . . ?
C24 C23 Si1 119.69(8) . . ?
C25 C24 C23 121.76(11) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 119.66(12) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 119.59(11) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.64(12) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.91(12) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
N1 C29 N2 105.23(9) . . ?
N1 C29 Si1 122.87(7) . . ?
N2 C29 Si1 131.44(8) . . ?
C31 C30 N1 106.57(10) . . ?
C31 C30 C33 130.67(11) . . ?
N1 C30 C33 122.74(10) . . ?
C30 C31 N2 106.60(9) . . ?
C30 C31 C34 129.69(11) . . ?
N2 C31 C34 123.69(10) . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35A 109.5 . . ?
N2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 Si4 C39 95.73(4) . . ?
C36 Si4 C58 118.16(5) . . ?
C39 Si4 C58 110.86(4) . . ?
C36 Si4 C64 111.22(4) . . ?
C39 Si4 C64 111.09(4) . . ?
C58 Si4 C64 109.15(4) . . ?
C53 Si5 C52 109.96(7) . . ?
C53 Si5 C54 111.00(8) . . ?
C52 Si5 C54 105.62(7) . . ?
C53 Si5 C36 107.69(5) . . ?
C52 Si5 C36 108.10(5) . . ?
C54 Si5 C36 114.39(6) . . ?
C57 Si6 C56 109.92(6) . . ?
C57 Si6 C39 111.38(5) . . ?
C56 Si6 C39 112.59(5) . . ?
C57 Si6 C55 106.29(5) . . ?
C56 Si6 C55 108.75(5) . . ?
C39 Si6 C55 107.65(5) . . ?
C64 N3 C65 110.94(9) . . ?
C64 N3 C67 125.83(9) . . ?
C65 N3 C67 123.21(9) . . ?
C64 N4 C66 110.18(9) . . ?
C64 N4 C70 127.49(9) . . ?
C66 N4 C70 121.93(9) . . ?
C37 C36 Si4 104.70(7) . . ?
C37 C36 Si5 127.41(8) . . ?
Si4 C36 Si5 127.79(5) . . ?
C36 C37 C40 123.37(9) . . ?
C36 C37 C38 117.18(8) . . ?
C40 C37 C38 119.34(8) . . ?
C39 C38 C46 121.86(9) . . ?
C39 C38 C37 116.99(8) . . ?
C46 C38 C37 121.14(8) . . ?
C38 C39 Si4 104.50(7) . . ?
C38 C39 Si6 126.31(7) . . ?
Si4 C39 Si6 129.10(5) . . ?
C41 C40 C45 118.40(11) . . ?
C41 C40 C37 122.69(10) . . ?
C45 C40 C37 118.91(10) . . ?
C40 C41 C42 120.36(13) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 120.72(15) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 119.13(12) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.21(14) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C40 121.09(14) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
C51 C46 C47 118.65(9) . . ?
C51 C46 C38 122.70(9) . . ?
C47 C46 C38 118.43(9) . . ?
C48 C47 C46 120.89(10) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 C47 119.99(11) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 119.29(10) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C49 C50 C51 121.02(11) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C46 120.08(11) . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si6 C55 H55A 109.5 . . ?
Si6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 117.58(9) . . ?
C63 C58 Si4 122.96(8) . . ?
C59 C58 Si4 119.45(8) . . ?
C60 C59 C58 121.35(11) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C61 C60 C59 119.97(11) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C60 119.71(11) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C63 120.34(11) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C62 C63 C58 120.98(11) . . ?
C62 C63 H63 119.5 . . ?
C58 C63 H63 119.5 . . ?
N3 C64 N4 105.40(9) . . ?
N3 C64 Si4 122.88(7) . . ?
N4 C64 Si4 131.13(8) . . ?
C66 C65 N3 106.48(9) . . ?
C66 C65 C68 130.97(10) . . ?
N3 C65 C68 122.54(10) . . ?
C65 C66 N4 106.99(9) . . ?
C65 C66 C69 130.53(11) . . ?
N4 C66 C69 122.42(10) . . ?
N3 C67 H67A 109.5 . . ?
N3 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N3 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N4 C70 H70A 109.5 . . ?
N4 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N4 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
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
S1 O3 1.4373(13) . ?
S1 O1 1.4412(12) . ?
S1 O2 1.4457(11) . ?
S1 C71 1.8214(16) . ?
F1 C71 1.3396(17) . ?
F2 C71 1.3377(16) . ?
F3 C71 1.3356(17) . ?
S2 O6 1.4316(12) . ?
S2 O4 1.4369(10) . ?
S2 O5 1.4447(11) . ?
S2 C72 1.8229(15) . ?
F4 C72 1.3403(17) . ?
F5 C72 1.3277(18) . ?
F6 C72 1.3312(16) . ?
Si1 C4 1.8656(10) . ?
Si1 C1 1.8664(11) . ?
Si1 C23 1.8679(10) . ?
Si1 C29 1.9149(11) . ?
Si2 C19 1.8607(14) . ?
Si2 C17 1.8623(14) . ?
Si2 C18 1.8703(15) . ?
Si2 C1 1.8762(10) . ?
Si3 C22 1.8636(12) . ?
Si3 C21 1.8679(13) . ?
Si3 C4 1.8741(10) . ?
Si3 C20 1.8787(12) . ?
N1 C29 1.3489(13) . ?
N1 C30 1.3788(14) . ?
N1 C32 1.4612(15) . ?
N2 C29 1.3558(13) . ?
N2 C31 1.3865(15) . ?
N2 C35 1.4649(15) . ?
C1 C2 1.3624(13) . ?
C2 C5 1.4926(14) . ?
C2 C3 1.5135(14) . ?
C3 C4 1.3651(13) . ?
C3 C11 1.4901(14) . ?
C5 C6 1.3892(16) . ?
C5 C10 1.3968(15) . ?
C6 C7 1.3934(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3901(16) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.3968(16) . ?
C11 C16 1.3974(15) . ?
C12 C13 1.3939(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3885(17) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 C28 1.3962(16) . ?
C23 C24 1.3989(16) . ?
C24 C25 1.3921(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.3839(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3921(17) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 C31 1.3596(15) . ?
C30 C33 1.4826(17) . ?
C31 C34 1.4854(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Si4 C36 1.8625(10) . ?
Si4 C39 1.8641(10) . ?
Si4 C58 1.8671(10) . ?
Si4 C64 1.9079(10) . ?
Si5 C53 1.8635(13) . ?
Si5 C52 1.8657(12) . ?
Si5 C54 1.8669(14) . ?
Si5 C36 1.8770(10) . ?
Si6 C57 1.8639(11) . ?
Si6 C56 1.8666(12) . ?
Si6 C39 1.8751(10) . ?
Si6 C55 1.8754(11) . ?
N3 C64 1.3525(13) . ?
N3 C65 1.3771(14) . ?
N3 C67 1.4616(14) . ?
N4 C64 1.3554(12) . ?
N4 C66 1.3839(14) . ?
N4 C70 1.4637(14) . ?
C36 C37 1.3666(13) . ?
C37 C40 1.4942(14) . ?
C37 C38 1.5135(13) . ?
C38 C39 1.3653(13) . ?
C38 C46 1.4886(13) . ?
C40 C41 1.3881(16) . ?
C40 C45 1.3901(16) . ?
C41 C42 1.3913(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.3884(19) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.3967(14) . ?
C46 C47 1.3977(14) . ?
C47 C48 1.3934(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.3895(19) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.3906(15) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.3995(15) . ?
C58 C59 1.4038(15) . ?
C59 C60 1.3892(16) . ?
C59 H59 0.9500 . ?
C60 C61 1.3870(18) . ?
C60 H60 0.9500 . ?
C61 C62 1.3843(19) . ?
C61 H61 0.9500 . ?
C62 C63 1.3924(16) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C65 C66 1.3589(15) . ?
C65 C68 1.4859(16) . ?
C66 C69 1.4864(16) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
O3 S1 C71 F3 -177.62(11) . . . . ?
O1 S1 C71 F3 -57.39(12) . . . . ?
O2 S1 C71 F3 62.11(12) . . . . ?
O3 S1 C71 F2 -57.29(12) . . . . ?
O1 S1 C71 F2 62.93(12) . . . . ?
O2 S1 C71 F2 -177.57(11) . . . . ?
O3 S1 C71 F1 62.62(11) . . . . ?
O1 S1 C71 F1 -177.16(10) . . . . ?
O2 S1 C71 F1 -57.66(11) . . . . ?
O6 S2 C72 F5 -178.54(11) . . . . ?
O4 S2 C72 F5 61.86(12) . . . . ?
O5 S2 C72 F5 -56.98(12) . . . . ?
O6 S2 C72 F6 60.94(13) . . . . ?
O4 S2 C72 F6 -58.66(12) . . . . ?
O5 S2 C72 F6 -177.49(11) . . . . ?
O6 S2 C72 F4 -58.44(11) . . . . ?
O4 S2 C72 F4 -178.04(10) . . . . ?
O5 S2 C72 F4 63.13(11) . . . . ?
C4 Si1 C1 C2 0.42(8) . . . . ?
C23 Si1 C1 C2 -118.66(7) . . . . ?
C29 Si1 C1 C2 114.13(7) . . . . ?
C4 Si1 C1 Si2 -177.39(7) . . . . ?
C23 Si1 C1 Si2 63.54(8) . . . . ?
C29 Si1 C1 Si2 -63.68(8) . . . . ?
C19 Si2 C1 C2 -41.55(12) . . . . ?
C17 Si2 C1 C2 -159.51(10) . . . . ?
C18 Si2 C1 C2 82.08(11) . . . . ?
C19 Si2 C1 Si1 135.75(8) . . . . ?
C17 Si2 C1 Si1 17.79(9) . . . . ?
C18 Si2 C1 Si1 -100.62(9) . . . . ?
Si1 C1 C2 C5 -171.39(8) . . . . ?
Si2 C1 C2 C5 6.39(15) . . . . ?
Si1 C1 C2 C3 3.99(11) . . . . ?
Si2 C1 C2 C3 -178.24(7) . . . . ?
C1 C2 C3 C4 -8.73(14) . . . . ?
C5 C2 C3 C4 166.83(9) . . . . ?
C1 C2 C3 C11 166.93(9) . . . . ?
C5 C2 C3 C11 -17.50(14) . . . . ?
C11 C3 C4 Si1 -167.71(8) . . . . ?
C2 C3 C4 Si1 7.92(10) . . . . ?
C11 C3 C4 Si3 15.93(14) . . . . ?
C2 C3 C4 Si3 -168.44(7) . . . . ?
C1 Si1 C4 C3 -4.79(8) . . . . ?
C23 Si1 C4 C3 118.79(7) . . . . ?
C29 Si1 C4 C3 -119.16(7) . . . . ?
C1 Si1 C4 Si3 171.38(7) . . . . ?
C23 Si1 C4 Si3 -65.04(8) . . . . ?
C29 Si1 C4 Si3 57.01(8) . . . . ?
C22 Si3 C4 C3 29.03(11) . . . . ?
C21 Si3 C4 C3 -93.43(10) . . . . ?
C20 Si3 C4 C3 146.29(9) . . . . ?
C22 Si3 C4 Si1 -146.39(7) . . . . ?
C21 Si3 C4 Si1 91.15(8) . . . . ?
C20 Si3 C4 Si1 -29.13(8) . . . . ?
C1 C2 C5 C6 -78.46(15) . . . . ?
C3 C2 C5 C6 106.26(13) . . . . ?
C1 C2 C5 C10 97.76(13) . . . . ?
C3 C2 C5 C10 -77.52(13) . . . . ?
C10 C5 C6 C7 -0.8(2) . . . . ?
C2 C5 C6 C7 175.46(13) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C8 C9 C10 C5 -0.3(2) . . . . ?
C6 C5 C10 C9 0.80(18) . . . . ?
C2 C5 C10 C9 -175.56(11) . . . . ?
C4 C3 C11 C12 63.32(14) . . . . ?
C2 C3 C11 C12 -112.16(11) . . . . ?
C4 C3 C11 C16 -112.25(13) . . . . ?
C2 C3 C11 C16 72.28(14) . . . . ?
C16 C11 C12 C13 0.51(18) . . . . ?
C3 C11 C12 C13 -175.26(11) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
C14 C15 C16 C11 0.9(2) . . . . ?
C12 C11 C16 C15 -0.87(18) . . . . ?
C3 C11 C16 C15 174.65(12) . . . . ?
C4 Si1 C23 C28 -138.98(10) . . . . ?
C1 Si1 C23 C28 -28.97(12) . . . . ?
C29 Si1 C23 C28 98.78(11) . . . . ?
C4 Si1 C23 C24 42.63(11) . . . . ?
C1 Si1 C23 C24 152.63(9) . . . . ?
C29 Si1 C23 C24 -79.61(11) . . . . ?
C28 C23 C24 C25 -1.16(19) . . . . ?
Si1 C23 C24 C25 177.32(11) . . . . ?
C23 C24 C25 C26 -0.9(2) . . . . ?
C24 C25 C26 C27 2.2(2) . . . . ?
C25 C26 C27 C28 -1.5(2) . . . . ?
C26 C27 C28 C23 -0.6(2) . . . . ?
C24 C23 C28 C27 1.89(19) . . . . ?
Si1 C23 C28 C27 -176.54(11) . . . . ?
C30 N1 C29 N2 0.96(13) . . . . ?
C32 N1 C29 N2 -177.54(13) . . . . ?
C30 N1 C29 Si1 -172.13(8) . . . . ?
C32 N1 C29 Si1 9.37(18) . . . . ?
C31 N2 C29 N1 -0.93(12) . . . . ?
C35 N2 C29 N1 175.92(13) . . . . ?
C31 N2 C29 Si1 171.32(8) . . . . ?
C35 N2 C29 Si1 -11.83(19) . . . . ?
C29 N1 C30 C31 -0.63(13) . . . . ?
C32 N1 C30 C31 177.91(13) . . . . ?
C29 N1 C30 C33 -179.28(12) . . . . ?
C32 N1 C30 C33 -0.7(2) . . . . ?
N1 C30 C31 N2 0.03(13) . . . . ?
C33 C30 C31 N2 178.54(14) . . . . ?
N1 C30 C31 C34 -178.36(11) . . . . ?
C33 C30 C31 C34 0.1(2) . . . . ?
C29 N2 C31 C30 0.57(13) . . . . ?
C35 N2 C31 C30 -176.47(12) . . . . ?
C29 N2 C31 C34 179.08(10) . . . . ?
C35 N2 C31 C34 2.05(18) . . . . ?
C39 Si4 C36 C37 3.32(7) . . . . ?
C58 Si4 C36 C37 -114.04(7) . . . . ?
C64 Si4 C36 C37 118.59(7) . . . . ?
C39 Si4 C36 Si5 179.75(7) . . . . ?
C58 Si4 C36 Si5 62.39(8) . . . . ?
C64 Si4 C36 Si5 -64.98(8) . . . . ?
C53 Si5 C36 C37 60.06(11) . . . . ?
C52 Si5 C36 C37 178.83(9) . . . . ?
C54 Si5 C36 C37 -63.83(11) . . . . ?
C53 Si5 C36 Si4 -115.59(8) . . . . ?
C52 Si5 C36 Si4 3.18(9) . . . . ?
C54 Si5 C36 Si4 120.52(8) . . . . ?
Si4 C36 C37 C40 -174.19(8) . . . . ?
Si5 C36 C37 C40 9.36(15) . . . . ?
Si4 C36 C37 C38 1.80(10) . . . . ?
Si5 C36 C37 C38 -174.65(7) . . . . ?
C36 C37 C38 C39 -8.71(13) . . . . ?
C40 C37 C38 C39 167.44(9) . . . . ?
C36 C37 C38 C46 170.26(9) . . . . ?
C40 C37 C38 C46 -13.59(13) . . . . ?
C46 C38 C39 Si4 -168.86(7) . . . . ?
C37 C38 C39 Si4 10.10(10) . . . . ?
C46 C38 C39 Si6 14.32(14) . . . . ?
C37 C38 C39 Si6 -166.72(7) . . . . ?
C36 Si4 C39 C38 -7.71(7) . . . . ?
C58 Si4 C39 C38 115.37(7) . . . . ?
C64 Si4 C39 C38 -123.09(7) . . . . ?
C36 Si4 C39 Si6 169.00(7) . . . . ?
C58 Si4 C39 Si6 -67.92(8) . . . . ?
C64 Si4 C39 Si6 53.62(8) . . . . ?
C57 Si6 C39 C38 30.11(10) . . . . ?
C56 Si6 C39 C38 -93.90(10) . . . . ?
C55 Si6 C39 C38 146.26(9) . . . . ?
C57 Si6 C39 Si4 -145.93(7) . . . . ?
C56 Si6 C39 Si4 90.07(8) . . . . ?
C55 Si6 C39 Si4 -29.78(8) . . . . ?
C36 C37 C40 C41 -108.41(14) . . . . ?
C38 C37 C40 C41 75.69(14) . . . . ?
C36 C37 C40 C45 72.55(14) . . . . ?
C38 C37 C40 C45 -103.35(12) . . . . ?
C45 C40 C41 C42 -3.0(2) . . . . ?
C37 C40 C41 C42 177.92(14) . . . . ?
C40 C41 C42 C43 0.7(3) . . . . ?
C41 C42 C43 C44 2.2(3) . . . . ?
C42 C43 C44 C45 -2.8(3) . . . . ?
C43 C44 C45 C40 0.5(3) . . . . ?
C41 C40 C45 C44 2.4(2) . . . . ?
C37 C40 C45 C44 -178.47(13) . . . . ?
C39 C38 C46 C51 -116.14(11) . . . . ?
C37 C38 C46 C51 64.94(13) . . . . ?
C39 C38 C46 C47 58.49(13) . . . . ?
C37 C38 C46 C47 -120.43(10) . . . . ?
C51 C46 C47 C48 1.89(16) . . . . ?
C38 C46 C47 C48 -172.97(10) . . . . ?
C46 C47 C48 C49 0.44(18) . . . . ?
C47 C48 C49 C50 -1.85(19) . . . . ?
C48 C49 C50 C51 0.92(19) . . . . ?
C49 C50 C51 C46 1.44(19) . . . . ?
C47 C46 C51 C50 -2.81(16) . . . . ?
C38 C46 C51 C50 171.81(10) . . . . ?
C36 Si4 C58 C63 -15.64(11) . . . . ?
C39 Si4 C58 C63 -124.61(9) . . . . ?
C64 Si4 C58 C63 112.71(9) . . . . ?
C36 Si4 C58 C59 165.81(9) . . . . ?
C39 Si4 C58 C59 56.84(10) . . . . ?
C64 Si4 C58 C59 -65.84(10) . . . . ?
C63 C58 C59 C60 -1.76(18) . . . . ?
Si4 C58 C59 C60 176.87(10) . . . . ?
C58 C59 C60 C61 -0.7(2) . . . . ?
C59 C60 C61 C62 2.1(2) . . . . ?
C60 C61 C62 C63 -1.0(2) . . . . ?
C61 C62 C63 C58 -1.55(18) . . . . ?
C59 C58 C63 C62 2.86(16) . . . . ?
Si4 C58 C63 C62 -175.72(9) . . . . ?
C65 N3 C64 N4 0.89(12) . . . . ?
C67 N3 C64 N4 -177.35(10) . . . . ?
C65 N3 C64 Si4 -171.18(7) . . . . ?
C67 N3 C64 Si4 10.58(15) . . . . ?
C66 N4 C64 N3 -0.82(11) . . . . ?
C70 N4 C64 N3 171.88(10) . . . . ?
C66 N4 C64 Si4 170.34(8) . . . . ?
C70 N4 C64 Si4 -16.96(17) . . . . ?
C64 N3 C65 C66 -0.63(12) . . . . ?
C67 N3 C65 C66 177.67(10) . . . . ?
C64 N3 C65 C68 -179.50(11) . . . . ?
C67 N3 C65 C68 -1.21(17) . . . . ?
N3 C65 C66 N4 0.10(12) . . . . ?
C68 C65 C66 N4 178.85(12) . . . . ?
N3 C65 C66 C69 -177.20(12) . . . . ?
C68 C65 C66 C69 1.5(2) . . . . ?
C64 N4 C66 C65 0.45(12) . . . . ?
C70 N4 C66 C65 -172.72(10) . . . . ?
C64 N4 C66 C69 178.03(11) . . . . ?
C70 N4 C66 C69 4.85(17) . . . . ?
