#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/46/1504682.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_1504682
loop_
_publ_author_name
'Ikeda, Taichi'
'Higuchi, Masayoshi'
'Sato, Akira'
'Kurth, Dirk G.'
_publ_section_title
;
 Thiophene donor-acceptor [2]rotaxanes.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2215
_journal_page_last               2218
_journal_paper_doi               10.1021/ol800624c
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C72 H98 N4 O6 S2 Si2, 4(F6 P), 6(C2 H3 N) '
_chemical_formula_sum            'C84 H116 F24 N10 O6 P4 S2 Si2'
_chemical_formula_weight         2062.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.128(5)
_cell_angle_beta                 101.002(5)
_cell_angle_gamma                114.600(5)
_cell_formula_units_Z            1
_cell_length_a                   11.323(4)
_cell_length_b                   11.942(4)
_cell_length_c                   20.512(7)
_cell_measurement_reflns_used    915
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.54
_cell_volume                     2460.2(15)
_computing_cell_refinement       'Bruker AXS SAINT PLUS 6.45'
_computing_data_collection       'Bruker AXS SMART for WNT/2000 5.625'
_computing_data_reduction        'Bruker AXS SAINT PLUS 6.45'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART APEX CCDarea-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19209
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        -0.01
_diffrn_standards_number         290
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9778
_exptl_absorpt_correction_T_min  0.8764
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0650
_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)+(0.1113P)²+1.0698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                6068
_reflns_number_total             9260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol800624c-file002.cif
_cod_data_source_block           c:\nims\wingx\ikeda\sato\sato
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C84 H116 F24 N10 O6 P4 S2 Si2  '
_cod_database_code               1504682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
F41 F 0.3204(3) 0.7663(3) 0.53155(16) 0.0537(9) Uiso 0.5101(18) 1 d P
F49 F 0.2684(4) 0.6270(4) 0.4483(2) 0.0774(12) Uiso 0.5101(18) 1 d P
F52 F 0.4965(3) 0.8299(3) 0.55551(17) 0.0550(9) Uiso 0.5101(18) 1 d P
F60 F 0.5276(3) 0.7573(3) 0.45884(17) 0.0557(9) Uiso 0.5101(18) 1 d P
F41B F 0.2725(3) 0.7008(3) 0.52167(18) 0.0560(10) Uiso 0.4899(18) 1 d P
F49B F 0.3053(3) 0.6411(2) 0.42564(14) 0.0308(7) Uiso 0.4899(18) 1 d P
F52B F 0.5401(4) 0.8297(3) 0.53102(19) 0.0578(10) Uiso 0.4899(18) 1 d P
F60B F 0.4846(5) 0.6880(5) 0.4445(3) 0.0944(15) Uiso 0.4899(18) 1 d P
S S 0.97218(6) 1.04093(5) 0.39626(3) 0.03019(16) Uani 1 1 d .
P P 0.40337(6) 0.73123(6) 0.49047(4) 0.03634(18) Uani 1 1 d .
Si Si 0.67409(7) 0.78642(6) -0.05902(3) 0.03287(18) Uani 1 1 d .
O1 O 0.75652(16) 0.79068(16) 0.15254(8) 0.0381(5) Uani 1 1 d .
N2 N 0.03740(18) -0.18282(16) 0.29935(9) 0.0264(5) Uani 1 1 d .
O3 O 0.72911(16) 0.92547(15) 0.25954(8) 0.0341(5) Uani 1 1 d .
O4 O 0.65667(16) 0.70939(16) 0.00716(8) 0.0364(5) Uani 1 1 d .
N6 N 0.19653(18) 0.37396(16) 0.41218(10) 0.0277(5) Uani 1 1 d .
C8 C 0.0607(2) 0.2795(2) 0.59130(12) 0.0281(6) Uani 1 1 d .
C9 C 0.2587(2) 0.0894(2) 0.30909(12) 0.0302(6) Uani 1 1 d .
H9 H 0.3160 0.0528 0.3233 0.036 Uiso 1 1 calc R
C10 C 0.1111(2) 0.31934(19) 0.53014(11) 0.0268(6) Uani 1 1 d .
C11 C 0.2392(2) 0.3914(2) 0.34695(12) 0.0316(6) Uani 1 1 d .
H11A H 0.3340 0.4440 0.3546 0.038 Uiso 1 1 calc R
H11B H 0.1922 0.4308 0.3188 0.038 Uiso 1 1 calc R
C12 C 0.9469(2) 1.0025(2) 0.47504(11) 0.0271(6) Uani 1 1 d .
C14 C 0.2927(2) 0.2101(2) 0.33309(12) 0.0309(6) Uani 1 1 d .
H14 H 0.3734 0.2547 0.3631 0.037 Uiso 1 1 calc R
C15 C 0.0781(2) 0.3670(2) 0.41671(13) 0.0337(7) Uani 1 1 d .
H15 H 0.0249 0.3803 0.3800 0.040 Uiso 1 1 calc R
C16 C 0.0570(2) 0.0797(2) 0.24106(11) 0.0299(6) Uani 1 1 d .
H16 H -0.0217 0.0365 0.2094 0.036 Uiso 1 1 calc R
C17 C 0.2080(2) 0.2652(2) 0.31290(11) 0.0271(6) Uani 1 1 d .
C18 C 0.7450(2) 0.9959(2) 0.42000(12) 0.0338(7) Uani 1 1 d .
H18 H 0.6575 0.9852 0.4154 0.041 Uiso 1 1 calc R
C19 C 0.1390(2) 0.0225(2) 0.26370(11) 0.0278(6) Uani 1 1 d .
C20 C 0.8119(2) 1.0260(2) 0.37012(12) 0.0306(6) Uani 1 1 d .
C21 C 0.2355(2) 0.3320(2) 0.52383(12) 0.0328(7) Uani 1 1 d .
H21 H 0.2923 0.3223 0.5602 0.039 Uiso 1 1 calc R
C22 C 0.0917(2) 0.2014(2) 0.26533(12) 0.0285(6) Uani 1 1 d .
H22 H 0.0368 0.2397 0.2496 0.034 Uiso 1 1 calc R
C23 C 0.8211(2) 0.9822(2) 0.47961(12) 0.0332(7) Uani 1 1 d .
H23 H 0.7887 0.9614 0.5182 0.040 Uiso 1 1 calc R
C24 C 0.1190(2) -0.1930(2) 0.35313(12) 0.0327(6) Uani 1 1 d .
H24 H 0.2086 -0.1678 0.3530 0.039 Uiso 1 1 calc R
C25 C 0.1440(2) 0.2728(2) 0.64867(12) 0.0346(7) Uani 1 1 d .
H25 H 0.2347 0.3017 0.6508 0.042 Uiso 1 1 calc R
C26 C 0.0939(2) -0.1140(2) 0.24437(11) 0.0294(6) Uani 1 1 d .
H26A H 0.0269 -0.1414 0.2030 0.035 Uiso 1 1 calc R
H26B H 0.1687 -0.1294 0.2378 0.035 Uiso 1 1 calc R
C29 C 0.0331(2) 0.3406(2) 0.47458(13) 0.0347(7) Uani 1 1 d .
H29 H -0.0496 0.3369 0.4769 0.042 Uiso 1 1 calc R
C30 C 0.7565(3) 0.6864(2) 0.04953(13) 0.0405(7) Uani 1 1 d .
H30A H 0.8429 0.7539 0.0507 0.049 Uiso 1 1 calc R
H30B H 0.7570 0.6107 0.0319 0.049 Uiso 1 1 calc R
C31 C -0.0728(2) 0.2398(2) 0.59197(12) 0.0338(6) Uani 1 1 d .
H31 H -0.1311 0.2452 0.5548 0.041 Uiso 1 1 calc R
C32 C -0.0923(2) -0.2232(2) 0.29735(12) 0.0350(7) Uani 1 1 d .
H32 H -0.1484 -0.2179 0.2592 0.042 Uiso 1 1 calc R
F33 F 0.38802(18) 0.83532(17) 0.44821(10) 0.0751(7) Uani 1 1 d .
C34 C 0.7937(2) 0.9532(2) -0.02952(12) 0.0362(7) Uani 1 1 d .
H34 H 0.8718 0.9514 0.0000 0.043 Uiso 1 1 calc R
C35 C 0.7581(2) 1.0370(2) 0.29935(12) 0.0341(7) Uani 1 1 d .
H35A H 0.6778 1.0493 0.2963 0.041 Uiso 1 1 calc R
H35B H 0.8231 1.1075 0.2835 0.041 Uiso 1 1 calc R
C36 C 0.6742(2) 0.9278(2) 0.19136(12) 0.0359(7) Uani 1 1 d .
H36A H 0.7385 0.9943 0.1728 0.043 Uiso 1 1 calc R
H36B H 0.5953 0.9425 0.1880 0.043 Uiso 1 1 calc R
C38 C 0.2764(2) 0.3585(2) 0.46510(12) 0.0329(7) Uani 1 1 d .
H38 H 0.3601 0.3658 0.4618 0.040 Uiso 1 1 calc R
C39 C 0.4992(3) 0.7602(3) -0.09765(13) 0.0429(8) Uani 1 1 d .
H39 H 0.4565 0.6776 -0.1227 0.051 Uiso 1 1 calc R
C40 C 0.6388(2) 0.8060(3) 0.15308(12) 0.0384(7) Uani 1 1 d .
H40A H 0.5798 0.7391 0.1737 0.046 Uiso 1 1 calc R
H40B H 0.5929 0.8032 0.1076 0.046 Uiso 1 1 calc R
C44 C 0.7433(3) 0.7208(2) -0.11856(13) 0.0391(7) Uani 1 1 d .
H44 H 0.7404 0.7628 -0.1590 0.047 Uiso 1 1 calc R
C45 C 0.7397(3) 1.0196(2) 0.01258(14) 0.0459(8) Uani 1 1 d .
H45A H 0.8098 1.0982 0.0328 0.069 Uiso 1 1 calc R
H45B H 0.7060 0.9699 0.0468 0.069 Uiso 1 1 calc R
H45C H 0.6692 1.0325 -0.0154 0.069 Uiso 1 1 calc R
C47 C 0.8876(3) 0.7451(3) -0.09204(15) 0.0472(8) Uani 1 1 d .
H47A H 0.8931 0.6973 -0.0554 0.071 Uiso 1 1 calc R
H47B H 0.9397 0.8316 -0.0769 0.071 Uiso 1 1 calc R
H47C H 0.9212 0.7217 -0.1270 0.071 Uiso 1 1 calc R
C48 C 0.8451(3) 1.0303(3) -0.08584(14) 0.0481(8) Uani 1 1 d .
H48A H 0.7715 1.0329 -0.1170 0.072 Uiso 1 1 calc R
H48B H 0.8887 0.9931 -0.1086 0.072 Uiso 1 1 calc R
H48C H 0.9070 1.1131 -0.0671 0.072 Uiso 1 1 calc R
C50 C 0.7323(3) 0.6744(2) 0.11884(13) 0.0441(8) Uani 1 1 d .
H50A H 0.6408 0.6160 0.1167 0.053 Uiso 1 1 calc R
H50B H 0.7899 0.6417 0.1443 0.053 Uiso 1 1 calc R
C53 C 0.4158(3) 0.7570(3) -0.04692(17) 0.0642(11) Uani 1 1 d .
H53A H 0.4526 0.8368 -0.0214 0.096 Uiso 1 1 calc R
H53B H 0.4163 0.6957 -0.0174 0.096 Uiso 1 1 calc R
H53C H 0.3260 0.7365 -0.0699 0.096 Uiso 1 1 calc R
C55 C 0.6575(3) 0.5826(3) -0.13956(16) 0.0570(9) Uani 1 1 d .
H55A H 0.6943 0.5530 -0.1707 0.086 Uiso 1 1 calc R
H55B H 0.5685 0.5693 -0.1602 0.086 Uiso 1 1 calc R
H55C H 0.6558 0.5384 -0.1009 0.086 Uiso 1 1 calc R
C56 C 0.4927(3) 0.8501(3) -0.14849(18) 0.0685(11) Uani 1 1 d .
H56A H 0.4023 0.8235 -0.1724 0.103 Uiso 1 1 calc R
H56B H 0.5472 0.8517 -0.1793 0.103 Uiso 1 1 calc R
H56C H 0.5245 0.9316 -0.1257 0.103 Uiso 1 1 calc R
F65 F 0.41929(16) 0.62775(15) 0.53401(10) 0.0647(6) Uani 1 1 d .
P92 P 0.95979(7) 0.48664(6) 0.21761(4) 0.03855(18) Uani 1 1 d .
F93 F 1.08723(15) 0.46741(14) 0.20927(9) 0.0521(5) Uani 1 1 d .
F94 F 1.02577(17) 0.62474(14) 0.20025(9) 0.0563(5) Uani 1 1 d .
F95 F 0.83426(18) 0.50576(17) 0.22724(11) 0.0818(6) Uani 1 1 d .
F96 F 1.0254(2) 0.53172(19) 0.29463(9) 0.0838(7) Uani 1 1 d .
F97 F 0.8962(2) 0.44079(19) 0.14177(10) 0.0797(7) Uani 1 1 d .
F98 F 0.89476(18) 0.34835(16) 0.23709(12) 0.0778(6) Uani 1 1 d .
C43 C 0.4185(3) 0.8220(3) 0.28899(15) 0.0480(8) Uani 1 1 d .
N46 N 0.4212(3) 0.9173(3) 0.29259(16) 0.0668(9) Uani 1 1 d .
C54 C 0.4168(4) 0.7000(3) 0.28588(16) 0.0649(10) Uani 1 1 d .
H54A H 0.5033 0.7073 0.2831 0.097 Uiso 1 1 calc R
H54B H 0.3524 0.6493 0.2471 0.097 Uiso 1 1 calc R
H54C H 0.3935 0.6626 0.3253 0.097 Uiso 1 1 calc R
N51 N 0.5596(3) 0.4940(3) 0.31741(16) 0.0648(9) Uani 1 1 d .
C59 C 0.5976(3) 0.4201(3) 0.31661(16) 0.0523(9) Uani 1 1 d .
C69 C 0.6453(3) 0.3245(3) 0.31600(18) 0.0718(11) Uani 1 1 d .
H69A H 0.5716 0.2444 0.3115 0.108 Uiso 1 1 calc R
H69B H 0.7082 0.3356 0.3570 0.108 Uiso 1 1 calc R
H69C H 0.6876 0.3302 0.2791 0.108 Uiso 1 1 calc R
N57 N 0.3401(3) 0.7764(3) 0.12868(18) 0.0888(12) Uani 1 1 d .
C58 C 0.2469(3) 0.7036(3) 0.09444(18) 0.0640(11) Uani 1 1 d .
C62 C 0.1293(4) 0.6131(4) 0.0505(2) 0.0814(14) Uani 1 1 d .
H62A H 0.1429 0.6142 0.0057 0.122 Uiso 1 1 calc R
H62B H 0.0554 0.6323 0.0520 0.122 Uiso 1 1 calc R
H62C H 0.1108 0.5324 0.0645 0.122 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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
F41B F41 P 83.2(5) . .
F41B F41 F52 128.6(5) . .
P F41 F52 58.25(17) . .
F49B F49 P 79.1(4) . .
F49B F49 F41B 135.0(5) . .
P F49 F41B 59.19(18) . .
F52B F52 P 71.1(3) . .
F52B F52 F41 122.6(4) . .
P F52 F41 53.81(15) . .
F60B F60 P 80.9(5) . .
F60B F60 F52B 129.5(6) . .
P F60 F52B 57.63(18) . .
F41 F41B P 70.0(4) . .
F41 F41B F49 119.4(5) . .
P F41B F49 56.41(18) . .
F49 F49B P 76.9(4) . .
F52 F52B P 81.1(4) . .
F52 F52B F60 139.8(4) . .
P F52B F60 58.82(17) . .
F60 F60B P 71.2(5) . .
C20 S C12 91.94(12) . .
F41 P F52B 94.7(2) . .
F41 P F60 154.78(18) . .
F52B P F60 63.55(19) . .
F41 P F33 82.24(16) . .
F52B P F33 89.10(16) . .
F60 P F33 84.65(16) . .
F41 P F49 88.1(2) . .
F52B P F49 176.9(2) . .
F60 P F49 114.0(2) . .
F33 P F49 92.58(18) . .
F41 P F65 97.14(16) . .
F52B P F65 90.36(16) . .
F60 P F65 95.71(16) . .
F33 P F65 179.14(12) . .
F49 P F65 87.99(18) . .
F41 P F49B 108.62(16) . .
F52B P F49B 154.15(19) . .
F60 P F49B 91.06(16) . .
F33 P F49B 83.38(13) . .
F49 P F49B 24.01(18) . .
F65 P F49B 97.39(13) . .
F41 P F52 67.94(18) . .
F52B P F52 27.87(17) . .
F60 P F52 91.40(18) . .
F33 P F52 92.88(15) . .
F49 P F52 154.4(2) . .
F65 P F52 86.33(15) . .
F49B P F52 175.31(19) . .
F41 P F41B 26.71(16) . .
F52B P F41B 118.0(2) . .
F60 P F41B 178.41(17) . .
F33 P F41B 95.64(17) . .
F49 P F41B 64.4(2) . .
F65 P F41B 84.02(16) . .
F49B P F41B 87.42(16) . .
F52 P F41B 90.15(18) . .
F41 P F60B 177.0(2) . .
F52B P F60B 88.2(2) . .
F60 P F60B 27.93(19) . .
F33 P F60B 98.0(2) . .
F49 P F60B 89.0(2) . .
F65 P F60B 82.6(2) . .
F49B P F60B 68.5(2) . .
F52 P F60B 115.0(2) . .
F41B P F60B 150.6(2) . .
O4 Si C39 103.13(11) . .
O4 Si C44 110.81(12) . .
C39 Si C44 110.60(12) . .
O4 Si C34 108.06(10) . .
C39 Si C34 115.01(13) . .
C44 Si C34 109.07(12) . .
C40 O1 C50 113.67(19) . .
C32 N2 C24 120.5(2) . .
C32 N2 C26 119.5(2) . .
C24 N2 C26 119.7(2) . .
C36 O3 C35 111.6(2) . .
C30 O4 Si 126.29(17) . .
C15 N6 C38 120.5(2) . .
C15 N6 C11 120.5(2) . .
C38 N6 C11 118.9(2) . .
C31 C8 C25 117.5(2) . .
C31 C8 C10 121.3(2) . .
C25 C8 C10 121.1(2) . .
C14 C9 C19 120.0(2) . .
C14 C9 H9 120.0 . .
C19 C9 H9 120.0 . .
C21 C10 C29 116.4(2) . .
C21 C10 C8 121.7(2) . .
C29 C10 C8 121.8(2) . .
N6 C11 C17 108.52(18) . .
N6 C11 H11A 110.0 . .
C17 C11 H11A 110.0 . .
N6 C11 H11B 110.0 . .
C17 C11 H11B 110.0 . .
H11A C11 H11B 108.4 . .
C23 C12 C12 129.5(3) . 2_776
C23 C12 S 110.40(18) . .
C12 C12 S 120.1(3) 2_776 .
C9 C14 C17 120.6(2) . .
C9 C14 H14 119.7 . .
C17 C14 H14 119.7 . .
N6 C15 C29 121.0(2) . .
N6 C15 H15 119.5 . .
C29 C15 H15 119.5 . .
C19 C16 C22 120.4(2) . .
C19 C16 H16 119.8 . .
C22 C16 H16 119.8 . .
C22 C17 C14 119.6(2) . .
C22 C17 C11 120.9(2) . .
C14 C17 C11 119.3(2) . .
C20 C18 C23 113.3(2) . .
C20 C18 H18 123.3 . .
C23 C18 H18 123.3 . .
C16 C19 C9 119.3(2) . .
C16 C19 C26 120.62(19) . .
C9 C19 C26 119.8(2) . .
C18 C20 C35 127.2(2) . .
C18 C20 S 111.08(19) . .
C35 C20 S 121.55(19) . .
C38 C21 C10 121.2(2) . .
C38 C21 H21 119.4 . .
C10 C21 H21 119.4 . .
C17 C22 C16 119.8(2) . .
C17 C22 H22 120.1 . .
C16 C22 H22 120.1 . .
C12 C23 C18 113.3(2) . .
C12 C23 H23 123.4 . .
C18 C23 H23 123.4 . .
N2 C24 C31 121.0(2) . 2_556
N2 C24 H24 119.5 . .
C31 C24 H24 119.5 2_556 .
C32 C25 C8 120.1(2) 2_556 .
C32 C25 H25 120.0 2_556 .
C8 C25 H25 120.0 . .
N2 C26 C19 108.12(19) . .
N2 C26 H26A 110.1 . .
C19 C26 H26A 110.1 . .
N2 C26 H26B 110.1 . .
C19 C26 H26B 110.1 . .
H26A C26 H26B 108.4 . .
C15 C29 C10 120.4(2) . .
C15 C29 H29 119.8 . .
C10 C29 H29 119.8 . .
O4 C30 C50 110.8(2) . .
O4 C30 H30A 109.5 . .
C50 C30 H30A 109.5 . .
O4 C30 H30B 109.5 . .
C50 C30 H30B 109.5 . .
H30A C30 H30B 108.1 . .
C24 C31 C8 120.3(2) 2_556 .
C24 C31 H31 119.9 2_556 .
C8 C31 H31 119.9 . .
N2 C32 C25 120.6(2) . 2_556
N2 C32 H32 119.7 . .
C25 C32 H32 119.7 2_556 .
C45 C34 C48 110.1(2) . .
C45 C34 Si 113.26(17) . .
C48 C34 Si 114.10(17) . .
C45 C34 H34 106.2 . .
C48 C34 H34 106.2 . .
Si C34 H34 106.2 . .
O3 C35 C20 108.3(2) . .
O3 C35 H35A 110.0 . .
C20 C35 H35A 110.0 . .
O3 C35 H35B 110.0 . .
C20 C35 H35B 110.0 . .
H35A C35 H35B 108.4 . .
O3 C36 C40 109.0(2) . .
O3 C36 H36A 109.9 . .
C40 C36 H36A 109.9 . .
O3 C36 H36B 109.9 . .
C40 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
N6 C38 C21 120.4(2) . .
N6 C38 H38 119.8 . .
C21 C38 H38 119.8 . .
C53 C39 C56 111.0(3) . .
C53 C39 Si 113.90(19) . .
C56 C39 Si 113.0(2) . .
C53 C39 H39 106.1 . .
C56 C39 H39 106.1 . .
Si C39 H39 106.1 . .
O1 C40 C36 109.58(19) . .
O1 C40 H40A 109.8 . .
C36 C40 H40A 109.8 . .
O1 C40 H40B 109.8 . .
C36 C40 H40B 109.8 . .
H40A C40 H40B 108.2 . .
C47 C44 C55 110.2(3) . .
C47 C44 Si 113.49(18) . .
C55 C44 Si 111.8(2) . .
C47 C44 H44 107.0 . .
C55 C44 H44 107.0 . .
Si C44 H44 107.0 . .
C34 C45 H45A 109.5 . .
C34 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C34 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C47 H47A 109.5 . .
C44 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C44 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C34 C48 H48A 109.5 . .
C34 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C34 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O1 C50 C30 112.2(2) . .
O1 C50 H50A 109.2 . .
C30 C50 H50A 109.2 . .
O1 C50 H50B 109.2 . .
C30 C50 H50B 109.2 . .
H50A C50 H50B 107.9 . .
C39 C53 H53A 109.5 . .
C39 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C39 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C44 C55 H55A 109.5 . .
C44 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C44 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C39 C56 H56A 109.5 . .
C39 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C39 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
F97 P92 F95 91.16(13) . .
F97 P92 F94 90.07(11) . .
F95 P92 F94 89.55(11) . .
F97 P92 F96 179.09(14) . .
F95 P92 F96 89.60(13) . .
F94 P92 F96 90.44(10) . .
F97 P92 F93 89.80(12) . .
F95 P92 F93 179.00(11) . .
F94 P92 F93 90.74(10) . .
F96 P92 F93 89.45(11) . .
F97 P92 F98 91.37(12) . .
F95 P92 F98 90.41(11) . .
F94 P92 F98 178.56(12) . .
F96 P92 F98 88.12(12) . .
F93 P92 F98 89.27(10) . .
N46 C43 C54 178.7(4) . .
C43 C54 H54A 109.5 . .
C43 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C43 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N51 C59 C69 179.4(4) . .
C59 C69 H69A 109.5 . .
C59 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C59 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N57 C58 C62 179.1(5) . .
C58 C62 H62A 109.5 . .
C58 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C58 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F41 F41B 0.738(4) .
F41 P 1.544(4) .
F41 F52 1.773(5) .
F49 F49B 0.661(5) .
F49 P 1.582(4) .
F49 F41B 1.713(6) .
F52 F52B 0.770(5) .
F52 P 1.627(3) .
F60 F60B 0.780(6) .
F60 P 1.578(4) .
F60 F52B 1.651(5) .
F41B P 1.631(4) .
F49B P 1.596(3) .
F52B P 1.557(3) .
F60B P 1.645(6) .
S C20 1.723(3) .
S C12 1.732(2) .
P F33 1.578(2) .
P F65 1.589(2) .
Si O4 1.6517(19) .
Si C39 1.877(3) .
Si C44 1.886(3) .
Si C34 1.888(2) .
O1 C40 1.420(3) .
O1 C50 1.433(3) .
N2 C32 1.333(3) .
N2 C24 1.340(3) .
N2 C26 1.494(3) .
O3 C36 1.424(3) .
O3 C35 1.428(3) .
O4 C30 1.414(3) .
N6 C15 1.330(3) .
N6 C38 1.343(3) .
N6 C11 1.497(3) .
C8 C31 1.386(3) .
C8 C25 1.387(3) .
C8 C10 1.482(3) .
C9 C14 1.381(3) .
C9 C19 1.389(3) .
C9 H9 0.9300 .
C10 C21 1.385(4) .
C10 C29 1.399(4) .
C11 C17 1.517(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C23 1.364(4) .
C12 C12 1.447(5) 2_776
C14 C17 1.383(4) .
C14 H14 0.9300 .
C15 C29 1.371(4) .
C15 H15 0.9300 .
C16 C19 1.386(4) .
C16 C22 1.391(3) .
C16 H16 0.9300 .
C17 C22 1.382(3) .
C18 C20 1.354(4) .
C18 C23 1.410(4) .
C18 H18 0.9300 .
C19 C26 1.510(3) .
C20 C35 1.494(4) .
C21 C38 1.368(4) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C31 1.364(4) 2_556
C24 H24 0.9300 .
C25 C32 1.380(4) 2_556
C25 H25 0.9300 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C29 H29 0.9300 .
C30 C50 1.497(4) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C24 1.364(4) 2_556
C31 H31 0.9300 .
C32 C25 1.380(4) 2_556
C32 H32 0.9300 .
C34 C45 1.525(4) .
C34 C48 1.540(4) .
C34 H34 0.9800 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C40 1.498(4) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C38 H38 0.9300 .
C39 C53 1.524(4) .
C39 C56 1.525(5) .
C39 H39 0.9800 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C44 C47 1.520(4) .
C44 C55 1.527(4) .
C44 H44 0.9800 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
P92 F97 1.565(2) .
P92 F95 1.577(2) .
P92 F94 1.5822(17) .
P92 F96 1.588(2) .
P92 F93 1.5916(19) .
P92 F98 1.598(2) .
C43 N46 1.126(4) .
C43 C54 1.449(5) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
N51 C59 1.133(5) .
C59 C69 1.453(5) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
N57 C58 1.136(4) .
C58 C62 1.435(5) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
