#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:11:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179366 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/63/4326398.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_4326398
loop_
_publ_author_name
'David D. Schnaars'
'Guang Wu'
'Trevor W. Hayton'
_publ_contact_author_email       hayton@chem.ucsb.edu
_publ_contact_author_name        'Trevor W Hayton'
_publ_section_title
;
 Silylation of the Uranyl Ion Using B(C6F5)3-Activated Et3SiH
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9642
_journal_page_last               9649
_journal_paper_doi               10.1021/ic201385h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C88 H95 B F15 N2 O4 Si2 U'
_chemical_formula_weight         1834.68
_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                98.520(2)
_cell_angle_beta                 102.891(2)
_cell_angle_gamma                108.220(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1761(18)
_cell_length_b                   17.822(3)
_cell_length_c                   20.054(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4237.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'omega scan'
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32304
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  0.56330
_exptl_absorpt_correction_T_min  0.40443
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi scan'
_exptl_crystal_colour            Dark_Orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.499
_refine_diff_density_min         -2.673
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         15837
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0577P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                9851
_reflns_number_total             15837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201385h_si_001_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        4238.0(10)
_cod_database_code               4326398
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3990(6) 0.3179(4) 0.4364(3) 0.0322(16) Uani 1 1 d . . .
C2 C 0.4557(6) 0.2661(4) 0.4508(3) 0.0366(17) Uani 1 1 d . . .
H2 H 0.5219 0.2726 0.4391 0.044 Uiso 1 1 calc R . .
C3 C 0.4130(8) 0.2040(5) 0.4827(4) 0.0509(13) Uani 1 1 d . . .
C4 C 0.3143(7) 0.1979(4) 0.5008(4) 0.047(2) Uani 1 1 d . . .
H4 H 0.2846 0.1558 0.5213 0.056 Uiso 1 1 calc R . .
C5 C 0.2592(6) 0.2510(5) 0.4897(4) 0.0380(18) Uani 1 1 d . . .
C6 C 0.3019(6) 0.3105(4) 0.4564(4) 0.0364(19) Uani 1 1 d . . .
H6 H 0.2654 0.3465 0.4469 0.044 Uiso 1 1 calc R . .
C7 C 0.4659(8) 0.1404(5) 0.4930(4) 0.0509(13) Uani 1 1 d . . .
C8 C 0.5835(10) 0.1686(6) 0.4870(6) 0.113(5) Uani 1 1 d . . .
H8A H 0.6154 0.1281 0.4952 0.170 Uiso 1 1 calc R . .
H8B H 0.6275 0.2186 0.5213 0.170 Uiso 1 1 calc R . .
H8C H 0.5822 0.1771 0.4407 0.170 Uiso 1 1 calc R . .
C9 C 0.4022(11) 0.0672(6) 0.4325(8) 0.150(6) Uani 1 1 d . . .
H9A H 0.4110 0.0816 0.3893 0.226 Uiso 1 1 calc R . .
H9B H 0.3246 0.0489 0.4303 0.226 Uiso 1 1 calc R . .
H9C H 0.4305 0.0246 0.4393 0.226 Uiso 1 1 calc R . .
C10 C 0.4742(7) 0.1245(4) 0.5640(4) 0.0509(13) Uani 1 1 d . . .
H10A H 0.4422 0.0671 0.5599 0.076 Uiso 1 1 calc R . .
H10B H 0.4345 0.1517 0.5871 0.076 Uiso 1 1 calc R . .
H10C H 0.5511 0.1445 0.5911 0.076 Uiso 1 1 calc R . .
C11 C 0.1478(7) 0.2424(6) 0.5063(4) 0.062(3) Uani 1 1 d . . .
C12 C 0.0590(7) 0.2277(6) 0.4379(5) 0.079(3) Uani 1 1 d . . .
H12A H 0.0537 0.1800 0.4058 0.119 Uiso 1 1 calc R . .
H12B H 0.0788 0.2737 0.4175 0.119 Uiso 1 1 calc R . .
H12C H -0.0115 0.2199 0.4471 0.119 Uiso 1 1 calc R . .
C13 C 0.1616(7) 0.3225(6) 0.5557(5) 0.081(3) Uani 1 1 d . . .
H13A H 0.0910 0.3195 0.5630 0.122 Uiso 1 1 calc R . .
H13B H 0.1878 0.3672 0.5348 0.122 Uiso 1 1 calc R . .
H13C H 0.2145 0.3306 0.6001 0.122 Uiso 1 1 calc R . .
C14 C 0.1129(8) 0.1745(7) 0.5428(5) 0.099(4) Uani 1 1 d . . .
H14A H 0.0429 0.1707 0.5516 0.149 Uiso 1 1 calc R . .
H14B H 0.1685 0.1854 0.5867 0.149 Uiso 1 1 calc R . .
H14C H 0.1049 0.1241 0.5134 0.149 Uiso 1 1 calc R . .
C15 C 0.4553(6) 0.3712(4) 0.3419(4) 0.0333(18) Uani 1 1 d . . .
C16 C 0.4189(6) 0.2860(4) 0.2972(3) 0.0362(17) Uani 1 1 d . . .
C17 C 0.3130(6) 0.2303(4) 0.2869(4) 0.0436(19) Uani 1 1 d . . .
H17 H 0.2642 0.2445 0.3088 0.052 Uiso 1 1 calc R . .
C18 C 0.2795(8) 0.1527(5) 0.2437(4) 0.056(2) Uani 1 1 d . . .
H18 H 0.2077 0.1157 0.2354 0.067 Uiso 1 1 calc R . .
C19 C 0.3527(9) 0.1318(5) 0.2138(4) 0.067(3) Uani 1 1 d . . .
H19 H 0.3311 0.0800 0.1856 0.081 Uiso 1 1 calc R . .
C20 C 0.4583(9) 0.1865(6) 0.2250(5) 0.073(3) Uani 1 1 d . . .
H20 H 0.5082 0.1709 0.2053 0.088 Uiso 1 1 calc R . .
C21 C 0.4913(7) 0.2651(4) 0.2655(4) 0.049(2) Uani 1 1 d . . .
H21 H 0.5615 0.3028 0.2710 0.059 Uiso 1 1 calc R . .
C22 C 0.5012(6) 0.4357(4) 0.3122(4) 0.0356(18) Uani 1 1 d . . .
H22 H 0.5115 0.4223 0.2681 0.043 Uiso 1 1 calc R . .
C23 C 0.5323(5) 0.5167(4) 0.3423(3) 0.0312(16) Uani 1 1 d . . .
C24 C 0.5690(5) 0.5824(4) 0.3067(3) 0.0297(15) Uani 1 1 d . . .
C25 C 0.6077(6) 0.5706(4) 0.2475(4) 0.0377(17) Uani 1 1 d . . .
H25 H 0.6128 0.5208 0.2308 0.045 Uiso 1 1 calc R . .
C26 C 0.6375(7) 0.6317(5) 0.2145(4) 0.053(2) Uani 1 1 d . . .
H26 H 0.6629 0.6230 0.1754 0.064 Uiso 1 1 calc R . .
C27 C 0.6312(7) 0.7062(5) 0.2379(4) 0.057(2) Uani 1 1 d . . .
H27 H 0.6509 0.7474 0.2144 0.068 Uiso 1 1 calc R . .
C28 C 0.5949(7) 0.7190(4) 0.2967(4) 0.047(2) Uani 1 1 d . . .
H28 H 0.5912 0.7693 0.3134 0.057 Uiso 1 1 calc R . .
C29 C 0.5646(6) 0.6581(4) 0.3306(3) 0.0354(16) Uani 1 1 d . . .
H29 H 0.5407 0.6676 0.3702 0.042 Uiso 1 1 calc R . .
C30 C 0.1228(6) 0.4545(5) 0.3904(4) 0.050(2) Uani 1 1 d . . .
H30A H 0.1035 0.4166 0.4196 0.059 Uiso 1 1 calc R . .
H30B H 0.0603 0.4721 0.3761 0.059 Uiso 1 1 calc R . .
C31 C 0.1392(7) 0.4095(5) 0.3239(4) 0.065(3) Uani 1 1 d . . .
H31A H 0.1565 0.4460 0.2940 0.098 Uiso 1 1 calc R . .
H31B H 0.0720 0.3642 0.2991 0.098 Uiso 1 1 calc R . .
H31C H 0.1994 0.3903 0.3375 0.098 Uiso 1 1 calc R . .
C32 C 0.3015(6) 0.6129(5) 0.3895(4) 0.0453(19) Uani 1 1 d . . .
H32A H 0.3658 0.6584 0.4200 0.054 Uiso 1 1 calc R . .
H32B H 0.3277 0.5837 0.3565 0.054 Uiso 1 1 calc R . .
C33 C 0.2219(8) 0.6470(6) 0.3479(5) 0.075(3) Uani 1 1 d . . .
H33A H 0.1545 0.6032 0.3206 0.113 Uiso 1 1 calc R . .
H33B H 0.2565 0.6755 0.3171 0.113 Uiso 1 1 calc R . .
H33C H 0.2048 0.6837 0.3798 0.113 Uiso 1 1 calc R . .
C34 C 0.2162(7) 0.5939(5) 0.5212(4) 0.051(2) Uani 1 1 d . . .
H34A H 0.2018 0.5554 0.5506 0.061 Uiso 1 1 calc R . .
H34B H 0.2829 0.6397 0.5483 0.061 Uiso 1 1 calc R . .
C35 C 0.1191(8) 0.6245(6) 0.5075(5) 0.088(3) Uani 1 1 d . . .
H35A H 0.1374 0.6695 0.4858 0.132 Uiso 1 1 calc R . .
H35B H 0.1055 0.6416 0.5513 0.132 Uiso 1 1 calc R . .
H35C H 0.0535 0.5815 0.4768 0.132 Uiso 1 1 calc R . .
C36 C 0.1970(5) 0.6694(4) 0.0396(3) 0.0216(14) Uani 1 1 d . . .
C37 C 0.1950(5) 0.7413(4) 0.0206(3) 0.0276(15) Uani 1 1 d . . .
H37 H 0.1455 0.7644 0.0328 0.033 Uiso 1 1 calc R . .
C38 C 0.2655(5) 0.7789(4) -0.0162(4) 0.0309(15) Uani 1 1 d . . .
C39 C 0.3344(5) 0.7399(4) -0.0369(3) 0.0307(16) Uani 1 1 d . . .
H39 H 0.3813 0.7638 -0.0624 0.037 Uiso 1 1 calc R . .
C40 C 0.3355(5) 0.6669(4) -0.0210(3) 0.0292(15) Uani 1 1 d . . .
C41 C 0.2653(5) 0.6317(4) 0.0180(3) 0.0260(14) Uani 1 1 d . . .
H41 H 0.2648 0.5829 0.0295 0.031 Uiso 1 1 calc R . .
C42 C 0.2717(6) 0.8625(4) -0.0300(4) 0.0388(17) Uani 1 1 d . . .
C43 C 0.3423(9) 0.8891(6) -0.0787(6) 0.090(4) Uani 1 1 d . . .
H43A H 0.3384 0.9395 -0.0884 0.135 Uiso 1 1 calc R . .
H43B H 0.3147 0.8483 -0.1220 0.135 Uiso 1 1 calc R . .
H43C H 0.4184 0.8964 -0.0566 0.135 Uiso 1 1 calc R . .
C44 C 0.1549(8) 0.8606(5) -0.0649(6) 0.085(3) Uani 1 1 d . . .
H44A H 0.1600 0.9126 -0.0747 0.128 Uiso 1 1 calc R . .
H44B H 0.1094 0.8488 -0.0337 0.128 Uiso 1 1 calc R . .
H44C H 0.1222 0.8194 -0.1080 0.128 Uiso 1 1 calc R . .
C45 C 0.3213(11) 0.9251(5) 0.0395(5) 0.109(4) Uani 1 1 d . . .
H45A H 0.3942 0.9258 0.0617 0.164 Uiso 1 1 calc R . .
H45B H 0.2743 0.9115 0.0695 0.164 Uiso 1 1 calc R . .
H45C H 0.3269 0.9778 0.0313 0.164 Uiso 1 1 calc R . .
C46 C 0.4186(5) 0.6278(4) -0.0391(4) 0.0359(17) Uani 1 1 d . . .
C47 C 0.4720(6) 0.6646(5) -0.0930(4) 0.056(2) Uani 1 1 d . . .
H47A H 0.5207 0.7198 -0.0717 0.083 Uiso 1 1 calc R . .
H47B H 0.4147 0.6632 -0.1327 0.083 Uiso 1 1 calc R . .
H47C H 0.5141 0.6336 -0.1083 0.083 Uiso 1 1 calc R . .
C48 C 0.5084(6) 0.6424(5) 0.0298(4) 0.050(2) Uani 1 1 d . . .
H48A H 0.5599 0.6168 0.0210 0.076 Uiso 1 1 calc R . .
H48B H 0.4739 0.6197 0.0633 0.076 Uiso 1 1 calc R . .
H48C H 0.5477 0.6997 0.0484 0.076 Uiso 1 1 calc R . .
C49 C 0.3577(6) 0.5357(4) -0.0703(4) 0.0443(19) Uani 1 1 d . . .
H49A H 0.3004 0.5268 -0.1129 0.066 Uiso 1 1 calc R . .
H49B H 0.3247 0.5113 -0.0370 0.066 Uiso 1 1 calc R . .
H49C H 0.4100 0.5117 -0.0804 0.066 Uiso 1 1 calc R . .
C50 C 0.1249(5) 0.6663(4) 0.1404(3) 0.0262(14) Uani 1 1 d . . .
C51 C 0.2094(5) 0.7496(4) 0.1767(3) 0.0295(15) Uani 1 1 d . . .
C52 C 0.1723(6) 0.8123(4) 0.1984(4) 0.0380(17) Uani 1 1 d . . .
H52 H 0.0965 0.8030 0.1895 0.046 Uiso 1 1 calc R . .
C53 C 0.2502(7) 0.8879(4) 0.2329(4) 0.051(2) Uani 1 1 d . . .
H53 H 0.2264 0.9300 0.2471 0.061 Uiso 1 1 calc R . .
C54 C 0.3613(7) 0.9025(5) 0.2466(4) 0.054(2) Uani 1 1 d . . .
H54 H 0.4127 0.9539 0.2706 0.065 Uiso 1 1 calc R . .
C55 C 0.3976(6) 0.8411(4) 0.2250(4) 0.048(2) Uani 1 1 d . . .
H55 H 0.4736 0.8514 0.2341 0.057 Uiso 1 1 calc R . .
C56 C 0.3220(6) 0.7643(4) 0.1899(3) 0.0381(17) Uani 1 1 d . . .
H56 H 0.3468 0.7229 0.1754 0.046 Uiso 1 1 calc R . .
C57 C 0.0520(5) 0.6269(4) 0.1779(3) 0.0246(15) Uani 1 1 d . . .
H57 H 0.0506 0.6593 0.2183 0.030 Uiso 1 1 calc R . .
C58 C -0.0152(5) 0.5481(4) 0.1614(3) 0.0258(15) Uani 1 1 d . . .
C59 C -0.0787(5) 0.5074(4) 0.2063(3) 0.0261(14) Uani 1 1 d . . .
C60 C -0.1233(6) 0.4223(4) 0.1916(3) 0.0332(16) Uani 1 1 d . . .
H60 H -0.1150 0.3922 0.1524 0.040 Uiso 1 1 calc R . .
C61 C -0.1789(6) 0.3824(4) 0.2335(4) 0.0406(18) Uani 1 1 d . . .
H61 H -0.2074 0.3259 0.2230 0.049 Uiso 1 1 calc R . .
C62 C -0.1926(6) 0.4262(5) 0.2915(4) 0.0428(18) Uani 1 1 d . . .
H62 H -0.2294 0.3992 0.3204 0.051 Uiso 1 1 calc R . .
C63 C -0.1521(6) 0.5095(5) 0.3064(4) 0.0433(19) Uani 1 1 d . . .
H63 H -0.1624 0.5387 0.3451 0.052 Uiso 1 1 calc R . .
C64 C -0.0955(6) 0.5507(4) 0.2641(3) 0.0391(17) Uani 1 1 d . . .
H64 H -0.0689 0.6072 0.2745 0.047 Uiso 1 1 calc R . .
C65 C 0.3135(5) 0.4680(4) 0.1286(4) 0.0398(18) Uani 1 1 d . . .
H65A H 0.3553 0.4394 0.1534 0.048 Uiso 1 1 calc R . .
H65B H 0.3567 0.4955 0.1001 0.048 Uiso 1 1 calc R . .
C66 C 0.2996(6) 0.5316(5) 0.1822(4) 0.053(2) Uani 1 1 d . . .
H66A H 0.2548 0.5582 0.1581 0.079 Uiso 1 1 calc R . .
H66B H 0.3715 0.5710 0.2086 0.079 Uiso 1 1 calc R . .
H66C H 0.2636 0.5055 0.2137 0.079 Uiso 1 1 calc R . .
C67 C 0.0906(6) 0.3403(4) 0.1213(4) 0.0394(17) Uani 1 1 d . . .
H67A H 0.0804 0.3808 0.1545 0.047 Uiso 1 1 calc R . .
H67B H 0.0176 0.3064 0.0898 0.047 Uiso 1 1 calc R . .
C68 C 0.1400(7) 0.2868(5) 0.1623(4) 0.057(2) Uani 1 1 d . . .
H68A H 0.1522 0.2473 0.1300 0.086 Uiso 1 1 calc R . .
H68B H 0.0890 0.2595 0.1860 0.086 Uiso 1 1 calc R . .
H68C H 0.2096 0.3204 0.1963 0.086 Uiso 1 1 calc R . .
C69 C 0.2003(7) 0.3204(5) 0.0025(4) 0.051(2) Uani 1 1 d . . .
H69A H 0.2576 0.3514 -0.0161 0.061 Uiso 1 1 calc R . .
H69B H 0.2294 0.2847 0.0263 0.061 Uiso 1 1 calc R . .
C70 C 0.1057(9) 0.2705(7) -0.0561(5) 0.107(5) Uani 1 1 d . . .
H70A H 0.0503 0.2357 -0.0393 0.161 Uiso 1 1 calc R . .
H70B H 0.1289 0.2380 -0.0878 0.161 Uiso 1 1 calc R . .
H70C H 0.0750 0.3046 -0.0803 0.161 Uiso 1 1 calc R . .
N1 N 0.4407(5) 0.3841(3) 0.4048(3) 0.0321(13) Uani 1 1 d . . .
N2 N 0.1237(4) 0.6284(3) 0.0772(2) 0.0223(11) Uani 1 1 d . . .
O1 O 0.3505(4) 0.5126(3) 0.4768(2) 0.0305(11) Uani 1 1 d . . .
O2 O 0.5263(4) 0.5408(3) 0.4064(2) 0.0288(10) Uani 1 1 d . . .
O3 O 0.1094(3) 0.4440(2) 0.0254(2) 0.0260(10) Uani 1 1 d . . .
O4 O -0.0246(3) 0.4990(2) 0.1016(2) 0.0272(10) Uani 1 1 d . . .
Si1 Si 0.24692(16) 0.54457(13) 0.44413(10) 0.0362(5) Uani 1 1 d . . .
Si2 Si 0.17778(15) 0.39242(11) 0.06924(10) 0.0302(4) Uani 1 1 d . . .
U1 U 0.5000 0.5000 0.5000 0.02863(12) Uani 1 2 d S . .
U2 U 0.0000 0.5000 0.0000 0.02057(10) Uani 1 2 d S . .
B1A B 0.1602(11) 0.0705(7) 0.7589(8) 0.040(3) Uani 0.654(5) 1 d P A 1
C71A C 0.0562(9) 0.0804(6) 0.7025(6) 0.046(4) Uiso 0.654(5) 1 d PD A 1
C72A C 0.0340(7) 0.1531(5) 0.7126(4) 0.047(3) Uiso 0.654(5) 1 d PD A 1
C73A C -0.0411(8) 0.1706(6) 0.6661(4) 0.041(4) Uiso 0.654(5) 1 d PD A 1
C74A C -0.1072(10) 0.1144(5) 0.6062(5) 0.061(4) Uani 0.654(5) 1 d PD A 1
C75A C -0.0869(10) 0.0457(6) 0.5907(6) 0.071(4) Uani 0.654(5) 1 d PD A 1
C76A C -0.0112(11) 0.0285(6) 0.6385(5) 0.074(5) Uani 0.654(5) 1 d PD A 1
C77A C 0.1832(8) -0.0124(6) 0.7346(6) 0.039(3) Uani 0.648(7) 1 d PD A 1
C78A C 0.1251(8) -0.0887(4) 0.7421(5) 0.038(4) Uani 0.648(7) 1 d PD A 1
C79A C 0.1499(8) -0.1569(5) 0.7252(7) 0.047(4) Uani 0.648(7) 1 d PD A 1
C80A C 0.2363(11) -0.1531(6) 0.6982(10) 0.056(6) Uani 0.648(7) 1 d PD A 1
C81A C 0.2975(10) -0.0807(5) 0.6900(8) 0.062(5) Uani 0.648(7) 1 d PD A 1
C82A C 0.2696(9) -0.0138(6) 0.7067(8) 0.053(4) Uani 0.648(7) 1 d PD A 1
C83A C 0.1441(9) 0.0752(7) 0.8379(6) 0.060(4) Uani 0.650(9) 1 d PD A 1
C84A C 0.0444(10) 0.0580(6) 0.8553(6) 0.078(6) Uani 0.650(9) 1 d PD A 1
C85A C 0.0371(11) 0.0649(8) 0.9231(5) 0.103(9) Uani 0.650(9) 1 d PD A 1
C86A C 0.1291(10) 0.0840(12) 0.9784(6) 0.139(17) Uani 0.650(9) 1 d PD A 1
C87A C 0.2299(11) 0.1091(10) 0.9652(6) 0.119(12) Uani 0.650(9) 1 d PD A 1
C88A C 0.2362(10) 0.0996(10) 0.8971(5) 0.084(7) Uani 0.650(9) 1 d PD A 1
F1A F 0.0953(6) 0.2122(4) 0.7725(4) 0.076(3) Uani 0.654(5) 1 d PD A 1
F2A F -0.0585(8) 0.2419(4) 0.6802(4) 0.069(3) Uani 0.654(5) 1 d PD A 1
F3A F -0.1803(7) 0.1333(5) 0.5589(4) 0.084(3) Uani 0.654(5) 1 d PD A 1
F4A F -0.1406(8) -0.0061(4) 0.5256(4) 0.105(4) Uani 0.654(5) 1 d PD A 1
F5A F 0.0089(8) -0.0413(4) 0.6167(5) 0.113(4) Uani 0.654(5) 1 d PD A 1
F6A F 0.0322(6) -0.0988(4) 0.7649(4) 0.067(3) Uani 0.648(7) 1 d PD A 1
F7A F 0.0853(6) -0.2297(4) 0.7326(4) 0.067(2) Uani 0.648(7) 1 d PD A 1
F8A F 0.2624(7) -0.2203(4) 0.6827(5) 0.081(3) Uani 0.648(7) 1 d PD A 1
F9A F 0.3869(7) -0.0740(6) 0.6649(5) 0.111(4) Uani 0.648(7) 1 d PD A 1
F10A F 0.3354(7) 0.0573(4) 0.6949(5) 0.085(3) Uani 0.648(7) 1 d PD A 1
F11A F -0.0555(7) 0.0294(5) 0.8027(5) 0.079(3) Uani 0.650(9) 1 d PD A 1
F12A F -0.0660(10) 0.0467(7) 0.9341(6) 0.145(6) Uani 0.650(9) 1 d PD A 1
F13A F 0.1228(15) 0.0982(8) 1.0455(5) 0.192(11) Uani 0.650(9) 1 d PD A 1
F14A F 0.3251(11) 0.1326(6) 1.0197(6) 0.168(9) Uani 0.650(9) 1 d PD A 1
F15A F 0.3405(8) 0.1176(6) 0.8872(6) 0.103(4) Uani 0.650(9) 1 d PD A 1
B1B B 0.061(3) -0.0059(16) 0.7649(14) 0.054(8) Uani 0.346(5) 1 d P A 2
C71B C 0.0364(13) 0.0663(8) 0.7297(7) 0.040(6) Uani 0.346(5) 1 d PD A 2
C72B C 0.0899(13) 0.1505(7) 0.7525(8) 0.144(13) Uiso 0.346(5) 1 d PD A 2
C73B C 0.0578(14) 0.2068(9) 0.7230(9) 0.144(13) Uiso 0.35 1 d PD A 2
C74B C -0.039(2) 0.1820(7) 0.6710(14) 0.13(2) Uiso 0.346(5) 1 d PD A 2
C75B C -0.0916(15) 0.1012(6) 0.6405(10) 0.048(7) Uiso 0.346(5) 1 d PD A 2
C76B C -0.0561(12) 0.0459(8) 0.6710(8) 0.048(6) Uani 0.346(5) 1 d PD A 2
C77B C 0.1388(13) -0.0440(9) 0.7288(9) 0.022(5) Uiso 0.352(7) 1 d PD A 2
C78B C 0.1242(13) -0.1250(8) 0.7263(9) 0.039(7) Uani 0.352(7) 1 d PD A 2
C79B C 0.1817(15) -0.1645(9) 0.6950(11) 0.071(13) Uani 0.352(7) 1 d PD A 2
C80B C 0.2609(19) -0.1253(8) 0.6659(14) 0.066(10) Uani 0.352(7) 1 d PD A 2
C81B C 0.2712(18) -0.0487(7) 0.6598(13) 0.061(8) Uani 0.352(7) 1 d PD A 2
C82B C 0.2171(15) -0.0086(8) 0.6949(11) 0.051(8) Uani 0.352(7) 1 d PD A 2
C83B C 0.1266(11) 0.0368(11) 0.8505(8) 0.037(6) Uiso 0.350(9) 1 d PD A 2
C84B C 0.0608(11) 0.0467(10) 0.8940(7) 0.043(7) Uani 0.350(9) 1 d PD A 2
C85B C 0.1058(9) 0.0813(12) 0.9648(7) 0.053(11) Uani 0.350(9) 1 d PD A 2
C86B C 0.2182(9) 0.1112(17) 0.9960(7) 0.044(7) Uiso 0.350(9) 1 d PD A 2
C87B C 0.2850(11) 0.0952(13) 0.9575(6) 0.055(9) Uani 0.350(9) 1 d PD A 2
C88B C 0.2409(10) 0.0654(12) 0.8858(6) 0.033(6) Uani 0.350(9) 1 d PD A 2
F1B F 0.1872(9) 0.1810(6) 0.8095(6) 0.046(3) Uani 0.346(5) 1 d PD A 2
F2B F 0.1168(9) 0.2877(6) 0.7517(6) 0.057(4) Uani 0.346(5) 1 d PD A 2
F3B F -0.0673(13) 0.2373(8) 0.6371(7) 0.071(6) Uani 0.346(5) 1 d PD A 2
F4B F -0.1841(12) 0.0744(9) 0.5842(8) 0.092(6) Uani 0.346(5) 1 d PD A 2
F5B F -0.1186(12) -0.0352(6) 0.6402(7) 0.071(5) Uani 0.346(5) 1 d PD A 2
F6B F 0.0490(12) -0.1694(7) 0.7566(7) 0.073(5) Uani 0.352(7) 1 d PD A 2
F7B F 0.1635(15) -0.2444(7) 0.6957(9) 0.100(7) Uani 0.352(7) 1 d PD A 2
F8B F 0.3164(14) -0.1667(8) 0.6357(9) 0.097(6) Uani 0.352(7) 1 d PD A 2
F9B F 0.3546(13) -0.0051(8) 0.6353(9) 0.092(6) Uani 0.352(7) 1 d PD A 2
F10B F 0.2434(12) 0.0734(6) 0.6950(8) 0.069(5) Uani 0.352(7) 1 d PD A 2
F11B F -0.0531(10) 0.0221(9) 0.8660(7) 0.064(5) Uani 0.350(9) 1 d PD A 2
F12B F 0.0364(12) 0.0862(10) 1.0056(8) 0.072(6) Uani 0.350(9) 1 d PD A 2
F13B F 0.2598(13) 0.1395(9) 1.0672(5) 0.080(6) Uani 0.350(9) 1 d PD A 2
F14B F 0.3984(8) 0.1261(8) 0.9865(7) 0.056(4) Uani 0.350(9) 1 d PD A 2
F15B F 0.3169(11) 0.0628(10) 0.8485(6) 0.057(4) Uani 0.350(9) 1 d PD 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
U U -9.6767 9.6646 '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
C2 C1 C6 120.5(7) . .
C2 C1 N1 121.8(6) . .
C6 C1 N1 117.6(6) . .
C1 C2 C3 119.5(7) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 118.1(7) . .
C2 C3 C7 121.4(7) . .
C4 C3 C7 120.3(7) . .
C5 C4 C3 123.3(7) . .
C5 C4 H4 118.3 . .
C3 C4 H4 118.3 . .
C4 C5 C6 117.3(7) . .
C4 C5 C11 123.7(8) . .
C6 C5 C11 118.8(7) . .
C5 C6 C1 121.2(7) . .
C5 C6 H6 119.4 . .
C1 C6 H6 119.4 . .
C10 C7 C9 115.5(9) . .
C10 C7 C8 106.2(8) . .
C9 C7 C8 104.8(8) . .
C10 C7 C3 111.2(6) . .
C9 C7 C3 107.6(8) . .
C8 C7 C3 111.4(7) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C14 C11 C12 110.3(8) . .
C14 C11 C5 112.1(8) . .
C12 C11 C5 108.5(7) . .
C14 C11 C13 107.9(8) . .
C12 C11 C13 109.1(8) . .
C5 C11 C13 108.9(7) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 C22 121.6(6) . .
N1 C15 C16 121.3(6) . .
C22 C15 C16 117.1(6) . .
C21 C16 C17 120.2(7) . .
C21 C16 C15 119.1(7) . .
C17 C16 C15 120.7(6) . .
C16 C17 C18 120.0(8) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 119.4(8) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 120.6(8) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C19 C20 C21 120.6(8) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C16 C21 C20 119.1(8) . .
C16 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C23 C22 C15 125.7(6) . .
C23 C22 H22 117.1 . .
C15 C22 H22 117.1 . .
O2 C23 C22 120.7(6) . .
O2 C23 C24 114.8(6) . .
C22 C23 C24 124.4(6) . .
C29 C24 C25 118.1(6) . .
C29 C24 C23 120.3(6) . .
C25 C24 C23 121.7(6) . .
C26 C25 C24 120.2(7) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C25 C26 C27 121.4(7) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C26 C27 C28 119.0(7) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C29 C28 C27 120.4(7) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C24 120.9(6) . .
C28 C29 H29 119.5 . .
C24 C29 H29 119.5 . .
C31 C30 Si1 114.4(5) . .
C31 C30 H30A 108.7 . .
Si1 C30 H30A 108.7 . .
C31 C30 H30B 108.7 . .
Si1 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 Si1 117.4(6) . .
C33 C32 H32A 108.0 . .
Si1 C32 H32A 108.0 . .
C33 C32 H32B 108.0 . .
Si1 C32 H32B 108.0 . .
H32A C32 H32B 107.2 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 Si1 117.8(6) . .
C35 C34 H34A 107.9 . .
Si1 C34 H34A 107.9 . .
C35 C34 H34B 107.9 . .
Si1 C34 H34B 107.9 . .
H34A C34 H34B 107.2 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C41 C36 C37 120.1(6) . .
C41 C36 N2 117.3(6) . .
C37 C36 N2 122.4(5) . .
C38 C37 C36 121.1(6) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C37 C38 C39 117.6(6) . .
C37 C38 C42 120.8(6) . .
C39 C38 C42 121.5(6) . .
C40 C39 C38 122.6(6) . .
C40 C39 H39 118.7 . .
C38 C39 H39 118.7 . .
C39 C40 C41 118.3(6) . .
C39 C40 C46 122.1(6) . .
C41 C40 C46 119.4(6) . .
C36 C41 C40 120.1(6) . .
C36 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C45 C42 C43 108.5(8) . .
C45 C42 C44 109.4(7) . .
C43 C42 C44 106.8(7) . .
C45 C42 C38 108.8(6) . .
C43 C42 C38 113.2(6) . .
C44 C42 C38 110.1(6) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C48 C46 C47 110.3(6) . .
C48 C46 C49 109.7(6) . .
C47 C46 C49 108.1(6) . .
C48 C46 C40 107.1(5) . .
C47 C46 C40 111.8(6) . .
C49 C46 C40 109.9(5) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 C49 H49A 109.5 . .
C46 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C46 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N2 C50 C57 121.4(6) . .
N2 C50 C51 120.9(6) . .
C57 C50 C51 117.5(5) . .
C56 C51 C52 120.1(6) . .
C56 C51 C50 120.8(6) . .
C52 C51 C50 119.1(6) . .
C53 C52 C51 118.7(7) . .
C53 C52 H52 120.6 . .
C51 C52 H52 120.6 . .
C54 C53 C52 121.4(7) . .
C54 C53 H53 119.3 . .
C52 C53 H53 119.3 . .
C53 C54 C55 119.9(7) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C54 C55 C56 120.6(7) . .
C54 C55 H55 119.7 . .
C56 C55 H55 119.7 . .
C51 C56 C55 119.3(7) . .
C51 C56 H56 120.4 . .
C55 C56 H56 120.4 . .
C58 C57 C50 127.4(6) . .
C58 C57 H57 116.3 . .
C50 C57 H57 116.3 . .
O4 C58 C57 120.1(6) . .
O4 C58 C59 114.2(5) . .
C57 C58 C59 125.6(6) . .
C64 C59 C60 118.0(6) . .
C64 C59 C58 122.3(6) . .
C60 C59 C58 119.8(5) . .
C61 C60 C59 121.4(6) . .
C61 C60 H60 119.3 . .
C59 C60 H60 119.3 . .
C60 C61 C62 120.0(7) . .
C60 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
C63 C62 C61 120.0(7) . .
C63 C62 H62 120.0 . .
C61 C62 H62 120.0 . .
C62 C63 C64 120.7(6) . .
C62 C63 H63 119.6 . .
C64 C63 H63 119.6 . .
C63 C64 C59 120.0(6) . .
C63 C64 H64 120.0 . .
C59 C64 H64 120.0 . .
C66 C65 Si2 113.3(5) . .
C66 C65 H65A 108.9 . .
Si2 C65 H65A 108.9 . .
C66 C65 H65B 108.9 . .
Si2 C65 H65B 108.9 . .
H65A C65 H65B 107.7 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68 C67 Si2 113.9(5) . .
C68 C67 H67A 108.8 . .
Si2 C67 H67A 108.8 . .
C68 C67 H67B 108.8 . .
Si2 C67 H67B 108.8 . .
H67A C67 H67B 107.7 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C70 C69 Si2 117.6(6) . .
C70 C69 H69A 107.9 . .
Si2 C69 H69A 107.9 . .
C70 C69 H69B 107.9 . .
Si2 C69 H69B 107.9 . .
H69A C69 H69B 107.2 . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C15 N1 C1 121.3(6) . .
C15 N1 U1 134.9(5) . .
C1 N1 U1 102.7(4) . .
C50 N2 C36 120.7(5) . .
C50 N2 U2 131.3(4) . .
C36 N2 U2 107.5(3) . .
Si1 O1 U1 161.5(3) . .
C23 O2 U1 143.6(4) . .
Si2 O3 U2 159.4(3) . .
C58 O4 U2 142.1(4) . .
O1 Si1 C32 105.1(3) . .
O1 Si1 C34 106.0(3) . .
C32 Si1 C34 115.0(4) . .
O1 Si1 C30 108.6(3) . .
C32 Si1 C30 111.5(4) . .
C34 Si1 C30 110.3(4) . .
O3 Si2 C67 107.7(3) . .
O3 Si2 C69 107.0(3) . .
C67 Si2 C69 112.6(4) . .
O3 Si2 C65 107.5(3) . .
C67 Si2 C65 110.6(3) . .
C69 Si2 C65 111.2(3) . .
O1 U1 O1 180.000(1) . 2_666
O1 U1 O2 88.69(16) . .
O1 U1 O2 91.31(16) 2_666 .
O1 U1 O2 91.31(16) . 2_666
O1 U1 O2 88.69(16) 2_666 2_666
O2 U1 O2 180.000(1) . 2_666
O1 U1 N1 86.99(17) . 2_666
O1 U1 N1 93.01(17) 2_666 2_666
O2 U1 N1 108.77(17) . 2_666
O2 U1 N1 71.23(17) 2_666 2_666
O1 U1 N1 93.01(17) . .
O1 U1 N1 86.99(17) 2_666 .
O2 U1 N1 71.22(17) . .
O2 U1 N1 108.78(17) 2_666 .
N1 U1 N1 180.000(1) 2_666 .
O1 U1 C1 87.20(18) . 2_666
O1 U1 C1 92.80(18) 2_666 2_666
O2 U1 C1 81.33(16) . 2_666
O2 U1 C1 98.67(16) 2_666 2_666
N1 U1 C1 27.46(17) 2_666 2_666
N1 U1 C1 152.54(17) . 2_666
O3 U2 O3 180.000(1) 2_565 .
O3 U2 O4 92.42(16) 2_565 .
O3 U2 O4 87.58(16) . .
O3 U2 O4 87.58(16) 2_565 2_565
O3 U2 O4 92.42(16) . 2_565
O4 U2 O4 180.0(2) . 2_565
O3 U2 N2 93.48(16) 2_565 2_565
O3 U2 N2 86.52(16) . 2_565
O4 U2 N2 107.12(16) . 2_565
O4 U2 N2 72.88(16) 2_565 2_565
O3 U2 N2 86.52(16) 2_565 .
O3 U2 N2 93.48(16) . .
O4 U2 N2 72.88(16) . .
O4 U2 N2 107.12(16) 2_565 .
N2 U2 N2 180.0(2) 2_565 .
C77A B1A C83A 108.4(10) . .
C77A B1A C71A 113.9(9) . .
C83A B1A C71A 112.6(9) . .
C76A C71A C72A 110.7(9) . .
C76A C71A B1A 128.6(9) . .
C72A C71A B1A 120.4(8) . .
C73A C72A F1A 116.5(7) . .
C73A C72A C71A 125.0(9) . .
F1A C72A C71A 118.5(7) . .
C72A C73A C74A 120.1(9) . .
C72A C73A F2A 121.3(7) . .
C74A C73A F2A 118.4(6) . .
C75A C74A F3A 121.2(7) . .
C75A C74A C73A 118.4(9) . .
F3A C74A C73A 119.7(7) . .
C74A C75A C76A 120.4(9) . .
C74A C75A F4A 119.4(7) . .
C76A C75A F4A 120.2(7) . .
C75A C76A F5A 116.4(7) . .
C75A C76A C71A 124.9(9) . .
F5A C76A C71A 118.0(8) . .
C82A C77A C78A 111.1(9) . .
C82A C77A B1A 122.9(9) . .
C78A C77A B1A 125.9(9) . .
C79A C78A F6A 116.4(7) . .
C79A C78A C77A 125.1(9) . .
F6A C78A C77A 118.4(8) . .
C80A C79A F7A 119.4(7) . .
C80A C79A C78A 120.1(9) . .
F7A C79A C78A 120.5(7) . .
C81A C80A C79A 118.3(9) . .
C81A C80A F8A 121.5(7) . .
C79A C80A F8A 120.2(7) . .
C80A C81A F9A 119.9(7) . .
C80A C81A C82A 120.1(8) . .
F9A C81A C82A 119.9(7) . .
C81A C82A F10A 116.1(7) . .
C81A C82A C77A 125.2(9) . .
F10A C82A C77A 118.7(8) . .
C84A C83A C88A 112.3(12) . .
C84A C83A B1A 127.0(10) . .
C88A C83A B1A 120.8(10) . .
C85A C84A F11A 116.2(8) . .
C85A C84A C83A 123.9(11) . .
F11A C84A C83A 119.8(9) . .
C86A C85A F12A 119.9(8) . .
C86A C85A C84A 121.1(11) . .
F12A C85A C84A 118.9(8) . .
F13A C86A C85A 120.5(9) . .
F13A C86A C87A 120.2(9) . .
C85A C86A C87A 117.0(11) . .
C86A C87A F14A 119.2(9) . .
C86A C87A C88A 120.5(11) . .
F14A C87A C88A 119.6(8) . .
C87A C88A F15A 117.7(8) . .
C87A C88A C83A 124.1(11) . .
F15A C88A C83A 118.2(10) . .
C77B B1B C71B 112.1(18) . .
C77B B1B C83B 110.2(19) . .
C71B B1B C83B 106.3(16) . .
C72B C71B C76B 110.8(13) . .
C72B C71B B1B 129.7(15) . .
C76B C71B B1B 119.3(15) . .
C73B C72B C71B 125.8(13) . .
C73B C72B F1B 116.3(9) . .
C71B C72B F1B 118.0(11) . .
C74B C73B C72B 119.4(12) . .
C74B C73B F2B 120.6(9) . .
C72B C73B F2B 119.6(8) . .
C73B C74B C75B 118.7(14) . .
C73B C74B F3B 119.6(10) . .
C75B C74B F3B 119.2(10) . .
F4B C75B C74B 120.7(9) . .
F4B C75B C76B 119.7(9) . .
C74B C75B C76B 119.4(11) . .
C75B C76B F5B 116.0(9) . .
C75B C76B C71B 124.8(12) . .
F5B C76B C71B 119.2(11) . .
C78B C77B C82B 112.1(13) . .
C78B C77B B1B 118.1(15) . .
C82B C77B B1B 129.7(15) . .
C79B C78B F6B 117.0(9) . .
C79B C78B C77B 123.3(13) . .
F6B C78B C77B 119.7(11) . .
C80B C79B F7B 118.6(9) . .
C80B C79B C78B 121.6(11) . .
F7B C79B C78B 119.7(8) . .
C81B C80B F8B 121.7(9) . .
C81B C80B C79B 118.0(11) . .
F8B C80B C79B 119.7(9) . .
C80B C81B F9B 119.9(9) . .
C80B C81B C82B 118.7(12) . .
F9B C81B C82B 119.3(8) . .
C81B C82B F10B 116.0(9) . .
C81B C82B C77B 125.2(12) . .
F10B C82B C77B 118.7(12) . .
C84B C83B C88B 113.6(13) . .
C84B C83B B1B 117.3(15) . .
C88B C83B B1B 129.1(15) . .
C85B C84B F11B 118.2(9) . .
C85B C84B C83B 122.0(12) . .
F11B C84B C83B 119.8(12) . .
C86B C85B F12B 118.8(9) . .
C86B C85B C84B 121.9(11) . .
F12B C85B C84B 119.3(8) . .
C87B C86B F13B 119.9(9) . .
C87B C86B C85B 118.0(12) . .
F13B C86B C85B 120.4(9) . .
C86B C87B F14B 119.7(9) . .
C86B C87B C88B 119.0(11) . .
F14B C87B C88B 119.5(8) . .
C87B C88B F15B 115.9(8) . .
C87B C88B C83B 124.1(12) . .
F15B C88B C83B 119.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.382(9) .
C1 C6 1.398(9) .
C1 N1 1.437(8) .
C2 C3 1.389(10) .
C2 H2 0.9300 .
C3 C4 1.402(11) .
C3 C7 1.521(10) .
C4 C5 1.375(10) .
C4 H4 0.9300 .
C5 C6 1.376(10) .
C5 C11 1.543(11) .
C6 H6 0.9300 .
C7 C10 1.479(10) .
C7 C9 1.507(13) .
C7 C8 1.511(14) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C14 1.510(13) .
C11 C12 1.518(12) .
C11 C13 1.547(11) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 N1 1.316(8) .
C15 C22 1.405(9) .
C15 C16 1.512(9) .
C16 C21 1.369(9) .
C16 C17 1.386(10) .
C17 C18 1.396(10) .
C17 H17 0.9300 .
C18 C19 1.358(11) .
C18 H18 0.9300 .
C19 C20 1.372(12) .
C19 H19 0.9300 .
C20 C21 1.391(10) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.369(9) .
C22 H22 0.9300 .
C23 O2 1.322(7) .
C23 C24 1.470(9) .
C24 C29 1.387(9) .
C24 C25 1.407(9) .
C25 C26 1.355(10) .
C25 H25 0.9300 .
C26 C27 1.376(11) .
C26 H26 0.9300 .
C27 C28 1.383(10) .
C27 H27 0.9300 .
C28 C29 1.366(10) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.545(10) .
C30 Si1 1.863(8) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.524(10) .
C32 Si1 1.843(8) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.528(10) .
C34 Si1 1.851(7) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C41 1.385(8) .
C36 C37 1.396(9) .
C36 N2 1.444(8) .
C37 C38 1.384(9) .
C37 H37 0.9300 .
C38 C39 1.399(8) .
C38 C42 1.536(9) .
C39 C40 1.388(9) .
C39 H39 0.9300 .
C40 C41 1.403(8) .
C40 C46 1.547(8) .
C41 H41 0.9300 .
C42 C45 1.514(11) .
C42 C43 1.520(10) .
C42 C44 1.529(11) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C48 1.533(10) .
C46 C47 1.534(9) .
C46 C49 1.542(10) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 N2 1.338(7) .
C50 C57 1.428(8) .
C50 C51 1.503(8) .
C51 C56 1.379(9) .
C51 C52 1.403(9) .
C52 C53 1.374(9) .
C52 H52 0.9300 .
C53 C54 1.359(10) .
C53 H53 0.9300 .
C54 C55 1.376(10) .
C54 H54 0.9300 .
C55 C56 1.383(9) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 C58 1.349(8) .
C57 H57 0.9300 .
C58 O4 1.333(7) .
C58 C59 1.480(9) .
C59 C64 1.395(8) .
C59 C60 1.402(9) .
C60 C61 1.370(9) .
C60 H60 0.9300 .
C61 C62 1.380(9) .
C61 H61 0.9300 .
C62 C63 1.371(10) .
C62 H62 0.9300 .
C63 C64 1.391(9) .
C63 H63 0.9300 .
C64 H64 0.9300 .
C65 C66 1.527(9) .
C65 Si2 1.870(7) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 C68 1.546(10) .
C67 Si2 1.852(7) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 C70 1.437(11) .
C69 Si2 1.853(7) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
N1 U1 2.383(5) .
N2 U2 2.405(5) .
O1 Si1 1.678(4) .
O1 U1 2.011(4) .
O2 U1 2.171(4) .
O3 Si2 1.684(4) .
O3 U2 2.013(4) .
O4 U2 2.135(4) .
U1 O1 2.011(4) 2_666
U1 O2 2.171(4) 2_666
U1 N1 2.383(5) 2_666
U1 C1 3.040(7) 2_666
U2 O3 2.013(4) 2_565
U2 O4 2.135(4) 2_565
U2 N2 2.405(5) 2_565
B1A C77A 1.626(15) .
B1A C83A 1.638(18) .
B1A C71A 1.644(18) .
C71A C76A 1.386(9) .
C71A C72A 1.413(9) .
C72A C73A 1.346(7) .
C72A F1A 1.366(8) .
C73A C74A 1.355(8) .
C73A F2A 1.361(8) .
C74A C75A 1.341(7) .
C74A F3A 1.353(8) .
C75A C76A 1.363(8) .
C75A F4A 1.371(8) .
C76A F5A 1.380(8) .
C77A C82A 1.382(9) .
C77A C78A 1.385(9) .
C78A C79A 1.369(8) .
C78A F6A 1.371(8) .
C79A C80A 1.353(8) .
C79A F7A 1.361(8) .
C80A C81A 1.346(8) .
C80A F8A 1.359(8) .
C81A F9A 1.360(8) .
C81A C82A 1.370(8) .
C82A F10A 1.380(8) .
C83A C84A 1.389(9) .
C83A C88A 1.395(9) .
C84A C85A 1.375(8) .
C84A F11A 1.381(9) .
C85A C86A 1.359(8) .
C85A F12A 1.371(9) .
C86A F13A 1.358(9) .
C86A C87A 1.362(9) .
C87A F14A 1.367(9) .
C87A C88A 1.374(8) .
C88A F15A 1.377(9) .
B1B C77B 1.63(3) .
B1B C71B 1.64(3) .
B1B C83B 1.68(3) .
C71B C72B 1.397(10) .
C71B C76B 1.401(10) .
C72B C73B 1.366(9) .
C72B F1B 1.405(10) .
C73B C74B 1.354(9) .
C73B F2B 1.367(9) .
C74B C75B 1.362(9) .
C74B F3B 1.372(10) .
C75B F4B 1.360(9) .
C75B C76B 1.380(9) .
C76B F5B 1.382(9) .
C77B C78B 1.387(10) .
C77B C82B 1.401(10) .
C78B C79B 1.370(9) .
C78B F6B 1.379(10) .
C79B C80B 1.362(9) .
C79B F7B 1.370(9) .
C80B C81B 1.356(9) .
C80B F8B 1.359(9) .
C81B F9B 1.368(9) .
C81B C82B 1.381(9) .
C82B F10B 1.391(10) .
C83B C84B 1.391(10) .
C83B C88B 1.403(10) .
C84B C85B 1.372(9) .
C84B F11B 1.378(9) .
C85B C86B 1.365(9) .
C85B F12B 1.370(9) .
C86B C87B 1.358(9) .
C86B F13B 1.362(9) .
C87B F14B 1.371(9) .
C87B C88B 1.376(9) .
C88B F15B 1.386(9) .
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_4
C6 C1 C2 C3 2.6(10) .
N1 C1 C2 C3 178.6(6) .
C1 C2 C3 C4 -1.5(10) .
C1 C2 C3 C7 173.9(6) .
C2 C3 C4 C5 -1.3(11) .
C7 C3 C4 C5 -176.8(7) .
C3 C4 C5 C6 2.9(11) .
C3 C4 C5 C11 177.1(7) .
C4 C5 C6 C1 -1.7(10) .
C11 C5 C6 C1 -176.2(6) .
C2 C1 C6 C5 -1.0(10) .
N1 C1 C6 C5 -177.1(6) .
C2 C3 C7 C10 136.6(8) .
C4 C3 C7 C10 -48.1(10) .
C2 C3 C7 C9 -96.0(11) .
C4 C3 C7 C9 79.3(10) .
C2 C3 C7 C8 18.3(11) .
C4 C3 C7 C8 -166.4(8) .
C4 C5 C11 C14 5.9(11) .
C6 C5 C11 C14 180.0(7) .
C4 C5 C11 C12 -116.2(9) .
C6 C5 C11 C12 57.9(10) .
C4 C5 C11 C13 125.2(8) .
C6 C5 C11 C13 -60.7(10) .
N1 C15 C16 C21 -132.7(7) .
C22 C15 C16 C21 49.7(9) .
N1 C15 C16 C17 48.9(10) .
C22 C15 C16 C17 -128.7(7) .
C21 C16 C17 C18 -0.5(11) .
C15 C16 C17 C18 177.9(6) .
C16 C17 C18 C19 2.0(12) .
C17 C18 C19 C20 -0.9(14) .
C18 C19 C20 C21 -1.7(15) .
C17 C16 C21 C20 -2.2(12) .
C15 C16 C21 C20 179.4(7) .
C19 C20 C21 C16 3.3(14) .
N1 C15 C22 C23 -2.0(11) .
C16 C15 C22 C23 175.6(7) .
C15 C22 C23 O2 3.9(11) .
C15 C22 C23 C24 -173.2(7) .
O2 C23 C24 C29 -18.0(9) .
C22 C23 C24 C29 159.3(7) .
O2 C23 C24 C25 163.0(6) .
C22 C23 C24 C25 -19.8(10) .
C29 C24 C25 C26 -1.2(11) .
C23 C24 C25 C26 177.9(7) .
C24 C25 C26 C27 0.1(12) .
C25 C26 C27 C28 0.9(13) .
C26 C27 C28 C29 -0.8(12) .
C27 C28 C29 C24 -0.2(12) .
C25 C24 C29 C28 1.3(10) .
C23 C24 C29 C28 -177.8(7) .
C41 C36 C37 C38 -3.9(9) .
N2 C36 C37 C38 -179.3(6) .
C36 C37 C38 C39 3.4(9) .
C36 C37 C38 C42 -173.4(6) .
C37 C38 C39 C40 -1.1(10) .
C42 C38 C39 C40 175.7(6) .
C38 C39 C40 C41 -0.7(10) .
C38 C39 C40 C46 -175.0(6) .
C37 C36 C41 C40 2.0(9) .
N2 C36 C41 C40 177.7(5) .
C39 C40 C41 C36 0.2(9) .
C46 C40 C41 C36 174.7(6) .
C37 C38 C42 C45 66.5(9) .
C39 C38 C42 C45 -110.2(8) .
C37 C38 C42 C43 -172.8(7) .
C39 C38 C42 C43 10.5(10) .
C37 C38 C42 C44 -53.4(9) .
C39 C38 C42 C44 129.9(7) .
C39 C40 C46 C48 104.6(7) .
C41 C40 C46 C48 -69.7(8) .
C39 C40 C46 C47 -16.3(9) .
C41 C40 C46 C47 169.4(6) .
C39 C40 C46 C49 -136.3(7) .
C41 C40 C46 C49 49.4(8) .
N2 C50 C51 C56 -56.1(9) .
C57 C50 C51 C56 119.3(7) .
N2 C50 C51 C52 125.1(7) .
C57 C50 C51 C52 -59.6(8) .
C56 C51 C52 C53 -0.2(10) .
C50 C51 C52 C53 178.7(6) .
C51 C52 C53 C54 -0.5(12) .
C52 C53 C54 C55 0.9(13) .
C53 C54 C55 C56 -0.7(12) .
C52 C51 C56 C55 0.4(10) .
C50 C51 C56 C55 -178.4(6) .
C54 C55 C56 C51 0.0(11) .
N2 C50 C57 C58 8.2(10) .
C51 C50 C57 C58 -167.1(6) .
C50 C57 C58 O4 -5.0(10) .
C50 C57 C58 C59 171.8(6) .
O4 C58 C59 C64 -168.2(6) .
C57 C58 C59 C64 14.9(10) .
O4 C58 C59 C60 12.4(9) .
C57 C58 C59 C60 -164.5(6) .
C64 C59 C60 C61 -1.9(10) .
C58 C59 C60 C61 177.5(6) .
C59 C60 C61 C62 0.5(11) .
C60 C61 C62 C63 1.0(11) .
C61 C62 C63 C64 -0.9(12) .
C62 C63 C64 C59 -0.6(11) .
C60 C59 C64 C63 2.0(10) .
C58 C59 C64 C63 -177.4(6) .
C22 C15 N1 C1 -176.8(6) .
C16 C15 N1 C1 5.8(10) .
C22 C15 N1 U1 -11.5(10) .
C16 C15 N1 U1 171.0(5) .
C2 C1 N1 C15 61.2(9) .
C6 C1 N1 C15 -122.6(7) .
C2 C1 N1 U1 -108.1(6) .
C6 C1 N1 U1 68.0(6) .
C57 C50 N2 C36 179.2(6) .
C51 C50 N2 C36 -5.6(9) .
C57 C50 N2 U2 8.0(9) .
C51 C50 N2 U2 -176.9(4) .
C41 C36 N2 C50 125.6(6) .
C37 C36 N2 C50 -58.9(8) .
C41 C36 N2 U2 -61.3(6) .
C37 C36 N2 U2 114.2(5) .
C22 C23 O2 U1 10.5(11) .
C24 C23 O2 U1 -172.1(4) .
C57 C58 O4 U2 -20.6(10) .
C59 C58 O4 U2 162.3(4) .
U1 O1 Si1 C32 4.9(9) .
U1 O1 Si1 C34 -117.2(8) .
U1 O1 Si1 C30 124.3(8) .
C33 C32 Si1 O1 175.5(6) .
C33 C32 Si1 C34 -68.5(7) .
C33 C32 Si1 C30 58.0(7) .
C35 C34 Si1 O1 -176.2(7) .
C35 C34 Si1 C32 68.3(8) .
C35 C34 Si1 C30 -58.8(8) .
C31 C30 Si1 O1 -65.1(6) .
C31 C30 Si1 C32 50.3(7) .
C31 C30 Si1 C34 179.2(6) .
U2 O3 Si2 C67 19.4(8) .
U2 O3 Si2 C69 140.6(7) .
U2 O3 Si2 C65 -99.8(7) .
C68 C67 Si2 O3 177.4(5) .
C68 C67 Si2 C69 59.7(6) .
C68 C67 Si2 C65 -65.3(6) .
C70 C69 Si2 O3 -49.3(9) .
C70 C69 Si2 C67 68.8(9) .
C70 C69 Si2 C65 -166.5(8) .
C66 C65 Si2 O3 60.2(6) .
C66 C65 Si2 C67 -57.1(6) .
C66 C65 Si2 C69 177.0(5) .
Si1 O1 U1 O1 -141(32) 2_666
Si1 O1 U1 O2 -25.1(8) .
Si1 O1 U1 O2 154.9(8) 2_666
Si1 O1 U1 N1 83.7(8) 2_666
Si1 O1 U1 N1 -96.3(8) .
Si1 O1 U1 C1 56.2(8) 2_666
C23 O2 U1 O1 -109.1(7) .
C23 O2 U1 O1 70.9(7) 2_666
C23 O2 U1 O2 77(100) 2_666
C23 O2 U1 N1 164.5(6) 2_666
C23 O2 U1 N1 -15.5(6) .
C23 O2 U1 C1 163.5(7) 2_666
C15 N1 U1 O1 102.6(6) .
C1 N1 U1 O1 -90.3(4) .
C15 N1 U1 O1 -77.4(6) 2_666
C1 N1 U1 O1 89.7(4) 2_666
C15 N1 U1 O2 15.0(6) .
C1 N1 U1 O2 -177.9(4) .
C15 N1 U1 O2 -165.0(6) 2_666
C1 N1 U1 O2 2.1(4) 2_666
C15 N1 U1 N1 -25(100) 2_666
C1 N1 U1 N1 142(100) 2_666
C15 N1 U1 C1 12.9(8) 2_666
C1 N1 U1 C1 180.000(3) 2_666
Si2 O3 U2 O3 155(100) 2_565
Si2 O3 U2 O4 14.8(7) .
Si2 O3 U2 O4 -165.2(7) 2_565
Si2 O3 U2 N2 -92.5(7) 2_565
Si2 O3 U2 N2 87.5(7) .
C58 O4 U2 O3 -60.1(6) 2_565
C58 O4 U2 O3 119.9(6) .
C58 O4 U2 O4 136(100) 2_565
C58 O4 U2 N2 -154.5(6) 2_565
C58 O4 U2 N2 25.5(6) .
C50 N2 U2 O3 76.5(5) 2_565
C36 N2 U2 O3 -95.6(4) 2_565
C50 N2 U2 O3 -103.5(5) .
C36 N2 U2 O3 84.4(4) .
C50 N2 U2 O4 -17.1(5) .
C36 N2 U2 O4 170.8(4) .
C50 N2 U2 O4 162.9(5) 2_565
C36 N2 U2 O4 -9.2(4) 2_565
C50 N2 U2 N2 -146(100) 2_565
C36 N2 U2 N2 42(100) 2_565
C77A B1A C71A C76A -0.7(18) .
C83A B1A C71A C76A -124.7(14) .
C77A B1A C71A C72A -173.1(8) .
C83A B1A C71A C72A 62.9(12) .
C76A C71A C72A C73A -1.0(11) .
B1A C71A C72A C73A 172.7(10) .
C76A C71A C72A F1A -178.4(11) .
B1A C71A C72A F1A -4.7(12) .
F1A C72A C73A C74A -178.2(11) .
C71A C72A C73A C74A 4.3(11) .
F1A C72A C73A F2A -3.4(12) .
C71A C72A C73A F2A 179.2(10) .
C72A C73A C74A C75A -8.0(18) .
F2A C73A C74A C75A 177.1(12) .
C72A C73A C74A F3A -178.2(10) .
F2A C73A C74A F3A 6.8(18) .
F3A C74A C75A C76A 178.6(14) .
C73A C74A C75A C76A 8(2) .
F3A C74A C75A F4A 0(2) .
C73A C74A C75A F4A -169.7(12) .
C74A C75A C76A F5A -176.6(13) .
F4A C75A C76A F5A 2(2) .
C74A C75A C76A C71A -5(3) .
F4A C75A C76A C71A 172.7(13) .
C72A C71A C76A C75A 2(2) .
B1A C71A C76A C75A -171.5(14) .
C72A C71A C76A F5A 172.5(11) .
B1A C71A C76A F5A 0(2) .
C83A B1A C77A C82A -131.3(11) .
C71A B1A C77A C82A 102.5(13) .
C83A B1A C77A C78A 45.1(14) .
C71A B1A C77A C78A -81.1(13) .
C82A C77A C78A C79A 0.9(10) .
B1A C77A C78A C79A -175.9(12) .
C82A C77A C78A F6A -175.8(11) .
B1A C77A C78A F6A 7.4(13) .
F6A C78A C79A C80A 176.0(13) .
C77A C78A C79A C80A -0.8(13) .
F6A C78A C79A F7A -1.3(12) .
C77A C78A C79A F7A -178.0(11) .
F7A C79A C80A C81A 178.6(15) .
C78A C79A C80A C81A 1(2) .
F7A C79A C80A F8A -4(2) .
C78A C79A C80A F8A 178.7(13) .
C79A C80A C81A F9A 178.2(15) .
F8A C80A C81A F9A 1(3) .
C79A C80A C81A C82A -2(3) .
F8A C80A C81A C82A -179.5(16) .
C80A C81A C82A F10A -178.5(15) .
F9A C81A C82A F10A 1(2) .
C80A C81A C82A C77A 2(2) .
F9A C81A C82A C77A -177.8(13) .
C78A C77A C82A C81A -1.7(18) .
B1A C77A C82A C81A 175.2(14) .
C78A C77A C82A F10A 179.2(11) .
B1A C77A C82A F10A -3.9(19) .
C77A B1A C83A C84A -102.7(11) .
C71A B1A C83A C84A 24.2(14) .
C77A B1A C83A C88A 78.3(14) .
C71A B1A C83A C88A -154.8(11) .
C88A C83A C84A C85A 0.5(11) .
B1A C83A C84A C85A -178.5(11) .
C88A C83A C84A F11A -177.1(12) .
B1A C83A C84A F11A 3.8(14) .
F11A C84A C85A C86A 172.9(16) .
C83A C84A C85A C86A -4.8(15) .
F11A C84A C85A F12A -2.7(12) .
C83A C84A C85A F12A 179.6(12) .
F12A C85A C86A F13A -11(3) .
C84A C85A C86A F13A 173.7(12) .
F12A C85A C86A C87A -173.8(15) .
C84A C85A C86A C87A 11(3) .
F13A C86A C87A F14A 14(3) .
C85A C86A C87A F14A 177.0(15) .
F13A C86A C87A C88A -175.7(16) .
C85A C86A C87A C88A -13(3) .
C86A C87A C88A F15A -172.7(16) .
F14A C87A C88A F15A -2(2) .
C86A C87A C88A C83A 9(3) .
F14A C87A C88A C83A 179.4(14) .
C84A C83A C88A C87A -3(2) .
B1A C83A C88A C87A 176.5(14) .
C84A C83A C88A F15A 179.2(11) .
B1A C83A C88A F15A -2(2) .
C77B B1B C71B C72B -97(2) .
C83B B1B C71B C72B 23(3) .
C77B B1B C71B C76B 89(2) .
C83B B1B C71B C76B -151.0(17) .
C76B C71B C72B C73B 0.5(12) .
B1B C71B C72B C73B -174(2) .
C76B C71B C72B F1B -177.6(17) .
B1B C71B C72B F1B 8(2) .
C71B C72B C73B C74B 6(2) .
F1B C72B C73B C74B -175(3) .
C71B C72B C73B F2B 178.6(19) .
F1B C72B C73B F2B -3.2(17) .
C72B C73B C74B C75B -12(4) .
F2B C73B C74B C75B 176(3) .
C72B C73B C74B F3B -174(2) .
F2B C73B C74B F3B 13(4) .
C73B C74B C75B F4B -174(3) .
F3B C74B C75B F4B -12(5) .
C73B C74B C75B C76B 12(5) .
F3B C74B C75B C76B 174(3) .
F4B C75B C76B F5B 1(3) .
C74B C75B C76B F5B 175(3) .
F4B C75B C76B C71B -178.8(19) .
C74B C75B C76B C71B -5(4) .
C72B C71B C76B C75B -1(3) .
B1B C71B C76B C75B 174(2) .
C72B C71B C76B F5B 178.9(14) .
B1B C71B C76B F5B -6(3) .
C71B B1B C77B C78B -149.4(15) .
C83B B1B C77B C78B 92(2) .
C71B B1B C77B C82B 26(3) .
C83B B1B C77B C82B -92(2) .
C82B C77B C78B C79B 1.0(13) .
B1B C77B C78B C79B 177.6(17) .
C82B C77B C78B F6B -179.3(18) .
B1B C77B C78B F6B -3(2) .
F6B C78B C79B C80B -177(2) .
C77B C78B C79B C80B 2.2(17) .
F6B C78B C79B F7B -0.6(18) .
C77B C78B C79B F7B 179.1(19) .
F7B C79B C80B C81B 174(2) .
C78B C79B C80B C81B -9(3) .
F7B C79B C80B F8B 3(3) .
C78B C79B C80B F8B 179.7(19) .
F8B C80B C81B F9B -13(4) .
C79B C80B C81B F9B 176(2) .
F8B C80B C81B C82B -177(3) .
C79B C80B C81B C82B 12(4) .
C80B C81B C82B F10B 171(2) .
F9B C81B C82B F10B 8(3) .
C80B C81B C82B C77B -10(4) .
F9B C81B C82B C77B -173(2) .
C78B C77B C82B C81B 3(3) .
B1B C77B C82B C81B -173(2) .
C78B C77B C82B F10B -177.9(16) .
B1B C77B C82B F10B 6(3) .
C77B B1B C83B C84B -158.3(14) .
C71B B1B C83B C84B 80(2) .
C77B B1B C83B C88B 22(3) .
C71B B1B C83B C88B -99(2) .
C88B C83B C84B C85B -0.3(13) .
B1B C83B C84B C85B -179.7(17) .
C88B C83B C84B F11B 179.2(18) .
B1B C83B C84B F11B -0.3(19) .
F11B C84B C85B C86B -176(2) .
C83B C84B C85B C86B 3.0(18) .
F11B C84B C85B F12B 3.4(18) .
C83B C84B C85B F12B -177.1(17) .
F12B C85B C86B C87B 170(2) .
C84B C85B C86B C87B -10(3) .
F12B C85B C86B F13B 5(3) .
C84B C85B C86B F13B -175.0(18) .
F13B C86B C87B F14B -16(4) .
C85B C86B C87B F14B 178(2) .
F13B C86B C87B C88B 179(2) .
C85B C86B C87B C88B 14(4) .
C86B C87B C88B F15B 170(2) .
F14B C87B C88B F15B 5(3) .
C86B C87B C88B C83B -12(4) .
F14B C87B C88B C83B -176.3(18) .
C84B C83B C88B C87B 5(3) .
B1B C83B C88B C87B -176(2) .
C84B C83B C88B F15B -177.1(15) .
B1B C83B C88B F15B 2(3) .
