#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:03:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178766 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102058.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_4102058
loop_
_publ_author_name
'Alexander R. Fox'
'Polly L. Arnold'
'Christopher C. Cummins'
_publ_contact_author_address
;77 Massachusetts Avenue
Room 6-435
Cambridge, MA 02139 USA
;
_publ_contact_author_email       ccummins@mit.edu
_publ_contact_author_name        'Christopher C. Cummins'
_publ_section_title
;
 Uranium-Nitrogen Multiple Bonding: Isostructural Anionic, Neutral, and
 Cationic Uranium Nitride Complexes Featuring a Linear U=N=U Core
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3250
_journal_page_last               3251
_journal_paper_doi               10.1021/ja910364u
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C108 H128 B F24 N7 O U2'
_chemical_formula_weight         2483.04
_chemical_name_systematic
'[(u-N)(U(N[t-Bu][3,5-Me2C6H3])3)2][B(3,5-(CF3)2C6H3)4]'
_chemical_properties_physical
'air-sensitive, moisture-sensitive, oxygen-sensitive, paramagnetic'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                104.253(4)
_cell_angle_beta                 94.050(4)
_cell_angle_gamma                91.825(4)
_cell_formula_units_Z            2
_cell_length_a                   14.138(3)
_cell_length_b                   14.224(3)
_cell_length_c                   27.716(6)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.31
_cell_volume                     5382(2)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_data_collection       'APEX2 3.0 (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            103322
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         0.76
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.097
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.2381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1377
_refine_ls_number_reflns         25673
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0311P)²+3.4137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                17681
_reflns_number_total             25673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910364u_si_001_1.cif
_cod_data_source_block           08055
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4102058
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
U1 U 0.434230(12) 0.588735(12) 0.056129(6) 0.01645(5) Uani 1 1 d . . .
N1 N 0.4905(3) 0.7351(3) 0.05831(13) 0.0189(8) Uani 1 1 d . . .
C11 C 0.5384(3) 0.7907(3) 0.10442(16) 0.0206(10) Uani 1 1 d . . .
C12 C 0.6361(3) 0.7918(3) 0.11320(17) 0.0230(10) Uani 1 1 d . . .
H12 H 0.6723 0.7573 0.0876 0.028 Uiso 1 1 calc R . .
C13 C 0.6826(4) 0.8423(4) 0.15858(18) 0.0306(12) Uani 1 1 d . . .
C131 C 0.7878(4) 0.8370(4) 0.1697(2) 0.0442(15) Uani 1 1 d . . .
H13A H 0.8158 0.9023 0.1851 0.066 Uiso 1 1 calc R . .
H13B H 0.8170 0.8100 0.1385 0.066 Uiso 1 1 calc R . .
H13C H 0.7990 0.7952 0.1926 0.066 Uiso 1 1 calc R . .
C14 C 0.6290(4) 0.8949(4) 0.19425(18) 0.0334(13) Uani 1 1 d . . .
H14 H 0.6602 0.9312 0.2249 0.040 Uiso 1 1 calc R . .
C15 C 0.5301(4) 0.8970(4) 0.18720(18) 0.0314(12) Uani 1 1 d . . .
C151 C 0.4726(5) 0.9544(4) 0.22662(19) 0.0490(16) Uani 1 1 d . . .
H15A H 0.4568 0.9150 0.2497 0.073 Uiso 1 1 calc R . .
H15B H 0.4140 0.9723 0.2108 0.073 Uiso 1 1 calc R . .
H15C H 0.5095 1.0133 0.2451 0.073 Uiso 1 1 calc R . .
C16 C 0.4853(3) 0.8434(3) 0.14162(17) 0.0245(11) Uani 1 1 d . . .
H16 H 0.4182 0.8429 0.1359 0.029 Uiso 1 1 calc R . .
C17 C 0.4734(3) 0.7888(3) 0.01808(16) 0.0195(10) Uani 1 1 d . . .
C18 C 0.3996(3) 0.8651(3) 0.03279(18) 0.0265(11) Uani 1 1 d . . .
H18A H 0.4236 0.9130 0.0634 0.040 Uiso 1 1 calc R . .
H18B H 0.3404 0.8333 0.0385 0.040 Uiso 1 1 calc R . .
H18C H 0.3876 0.8977 0.0058 0.040 Uiso 1 1 calc R . .
C19 C 0.5643(3) 0.8380(3) 0.00840(16) 0.0233(10) Uani 1 1 d . . .
H19A H 0.5881 0.8872 0.0386 0.035 Uiso 1 1 calc R . .
H19B H 0.5516 0.8691 -0.0191 0.035 Uiso 1 1 calc R . .
H19C H 0.6119 0.7895 -0.0005 0.035 Uiso 1 1 calc R . .
C110 C 0.4361(3) 0.7118(3) -0.02888(16) 0.0240(10) Uani 1 1 d . . .
H11A H 0.4225 0.7428 -0.0563 0.036 Uiso 1 1 calc R . .
H11B H 0.3778 0.6795 -0.0224 0.036 Uiso 1 1 calc R . .
H11C H 0.4840 0.6637 -0.0381 0.036 Uiso 1 1 calc R . .
N2 N 0.2819(3) 0.5587(3) 0.03551(13) 0.0187(8) Uani 1 1 d . . .
C21 C 0.2328(3) 0.6470(3) 0.04051(17) 0.0198(10) Uani 1 1 d . . .
C22 C 0.2271(3) 0.7077(3) 0.08804(17) 0.0226(10) Uani 1 1 d . . .
H22 H 0.2526 0.6881 0.1165 0.027 Uiso 1 1 calc R . .
C23 C 0.1848(3) 0.7964(4) 0.09449(18) 0.0285(11) Uani 1 1 d . . .
C231 C 0.1788(4) 0.8608(4) 0.1462(2) 0.0437(15) Uani 1 1 d . . .
H23A H 0.1619 0.9259 0.1438 0.066 Uiso 1 1 calc R . .
H23B H 0.2404 0.8651 0.1654 0.066 Uiso 1 1 calc R . .
H23C H 0.1303 0.8334 0.1630 0.066 Uiso 1 1 calc R . .
C24 C 0.1480(3) 0.8235(4) 0.05231(18) 0.0274(11) Uani 1 1 d . . .
H24 H 0.1193 0.8842 0.0563 0.033 Uiso 1 1 calc R . .
C25 C 0.1518(3) 0.7647(4) 0.00467(18) 0.0247(11) Uani 1 1 d . . .
C251 C 0.1103(4) 0.7933(4) -0.04092(19) 0.0369(13) Uani 1 1 d . . .
H25A H 0.1557 0.7816 -0.0666 0.055 Uiso 1 1 calc R . .
H25B H 0.0970 0.8623 -0.0320 0.055 Uiso 1 1 calc R . .
H25C H 0.0513 0.7545 -0.0538 0.055 Uiso 1 1 calc R . .
C26 C 0.1953(3) 0.6771(3) -0.00084(17) 0.0234(10) Uani 1 1 d . . .
H26 H 0.1996 0.6367 -0.0334 0.028 Uiso 1 1 calc R . .
C27 C 0.2221(3) 0.4668(3) 0.02494(16) 0.0216(10) Uani 1 1 d . . .
C28 C 0.2923(3) 0.3878(3) 0.02570(18) 0.0279(11) Uani 1 1 d . . .
H28A H 0.3351 0.3850 -0.0009 0.042 Uiso 1 1 calc R . .
H28B H 0.2574 0.3249 0.0203 0.042 Uiso 1 1 calc R . .
H28C H 0.3294 0.4026 0.0581 0.042 Uiso 1 1 calc R . .
C29 C 0.1661(3) 0.4434(4) -0.02611(17) 0.0289(11) Uani 1 1 d . . .
H29A H 0.1193 0.4926 -0.0267 0.043 Uiso 1 1 calc R . .
H29B H 0.1334 0.3793 -0.0324 0.043 Uiso 1 1 calc R . .
H29C H 0.2097 0.4434 -0.0521 0.043 Uiso 1 1 calc R . .
C210 C 0.1531(3) 0.4709(4) 0.06571(19) 0.0310(12) Uani 1 1 d . . .
H21A H 0.1888 0.4864 0.0985 0.046 Uiso 1 1 calc R . .
H21B H 0.1186 0.4078 0.0602 0.046 Uiso 1 1 calc R . .
H21C H 0.1078 0.5212 0.0645 0.046 Uiso 1 1 calc R . .
N3 N 0.4722(3) 0.5574(3) 0.12848(13) 0.0186(8) Uani 1 1 d . . .
C31 C 0.3971(3) 0.5639(3) 0.16172(15) 0.0196(10) Uani 1 1 d . . .
C32 C 0.3453(3) 0.4808(4) 0.16469(16) 0.0249(11) Uani 1 1 d . . .
H32 H 0.3605 0.4192 0.1451 0.030 Uiso 1 1 calc R . .
C33 C 0.2716(3) 0.4868(4) 0.19593(17) 0.0266(11) Uani 1 1 d . . .
C331 C 0.2156(4) 0.3961(4) 0.1980(2) 0.0397(14) Uani 1 1 d . . .
H33A H 0.1723 0.4119 0.2246 0.060 Uiso 1 1 calc R . .
H33B H 0.2592 0.3478 0.2048 0.060 Uiso 1 1 calc R . .
H33C H 0.1787 0.3696 0.1659 0.060 Uiso 1 1 calc R . .
C34 C 0.2512(3) 0.5769(4) 0.22452(16) 0.0266(11) Uani 1 1 d . . .
H34 H 0.2008 0.5815 0.2457 0.032 Uiso 1 1 calc R . .
C35 C 0.3024(3) 0.6608(4) 0.22309(17) 0.0272(11) Uani 1 1 d . . .
C351 C 0.2819(4) 0.7572(4) 0.2569(2) 0.0425(14) Uani 1 1 d . . .
H35A H 0.2131 0.7627 0.2577 0.064 Uiso 1 1 calc R . .
H35B H 0.3090 0.8099 0.2443 0.064 Uiso 1 1 calc R . .
H35C H 0.3104 0.7615 0.2907 0.064 Uiso 1 1 calc R . .
C36 C 0.3754(3) 0.6537(3) 0.19140(16) 0.0230(10) Uani 1 1 d . . .
H36 H 0.4109 0.7106 0.1900 0.028 Uiso 1 1 calc R . .
C37 C 0.5687(3) 0.5422(3) 0.15121(16) 0.0214(10) Uani 1 1 d . . .
C38 C 0.5695(3) 0.4455(3) 0.16570(17) 0.0263(11) Uani 1 1 d . . .
H38A H 0.5283 0.4476 0.1929 0.039 Uiso 1 1 calc R . .
H38B H 0.6345 0.4337 0.1768 0.039 Uiso 1 1 calc R . .
H38C H 0.5463 0.3930 0.1368 0.039 Uiso 1 1 calc R . .
C39 C 0.6377(3) 0.5407(4) 0.11099(17) 0.0253(11) Uani 1 1 d . . .
H39A H 0.6179 0.4880 0.0815 0.038 Uiso 1 1 calc R . .
H39B H 0.7018 0.5302 0.1240 0.038 Uiso 1 1 calc R . .
H39C H 0.6378 0.6029 0.1017 0.038 Uiso 1 1 calc R . .
C310 C 0.5996(3) 0.6244(3) 0.19651(17) 0.0259(11) Uani 1 1 d . . .
H31A H 0.5942 0.6867 0.1876 0.039 Uiso 1 1 calc R . .
H31B H 0.6657 0.6173 0.2077 0.039 Uiso 1 1 calc R . .
H31C H 0.5589 0.6224 0.2235 0.039 Uiso 1 1 calc R . .
N4 N 0.5000 0.5000 0.0000 0.0181(11) Uani 1 2 d S . .
U2 U 0.556753(12) 0.595040(12) 0.463589(6) 0.01749(5) Uani 1 1 d . . .
N5 N 0.6970(3) 0.5421(3) 0.44579(13) 0.0205(8) Uani 1 1 d . . .
C51 C 0.7143(3) 0.5324(4) 0.39429(17) 0.0246(11) Uani 1 1 d . . .
C52 C 0.6990(3) 0.4424(4) 0.35981(19) 0.0306(12) Uani 1 1 d . . .
H52 H 0.6793 0.3871 0.3707 0.037 Uiso 1 1 calc R . .
C53 C 0.7124(4) 0.4329(4) 0.30979(19) 0.0368(14) Uani 1 1 d . . .
C531 C 0.6918(5) 0.3370(5) 0.2718(2) 0.064(2) Uani 1 1 d . . .
H53A H 0.6328 0.3399 0.2514 0.096 Uiso 1 1 calc R . .
H53B H 0.6849 0.2851 0.2890 0.096 Uiso 1 1 calc R . .
H53C H 0.7442 0.3239 0.2501 0.096 Uiso 1 1 calc R . .
C54 C 0.7438(4) 0.5124(5) 0.29456(19) 0.0383(14) Uani 1 1 d . . .
H54 H 0.7546 0.5054 0.2604 0.046 Uiso 1 1 calc R . .
C55 C 0.7601(4) 0.6022(5) 0.3277(2) 0.0452(15) Uani 1 1 d . . .
C551 C 0.7986(6) 0.6862(6) 0.3103(2) 0.083(3) Uani 1 1 d . . .
H55A H 0.8195 0.6627 0.2766 0.125 Uiso 1 1 calc R . .
H55B H 0.8526 0.7183 0.3331 0.125 Uiso 1 1 calc R . .
H55C H 0.7490 0.7324 0.3096 0.125 Uiso 1 1 calc R . .
C56 C 0.7439(4) 0.6114(4) 0.3774(2) 0.0365(13) Uani 1 1 d . . .
H56 H 0.7533 0.6733 0.4003 0.044 Uiso 1 1 calc R . .
C57 C 0.7823(3) 0.5263(4) 0.47821(18) 0.0255(11) Uani 1 1 d . . .
C58 C 0.8584(3) 0.6082(3) 0.48326(18) 0.0283(11) Uani 1 1 d . . .
H58A H 0.8843 0.6033 0.4509 0.042 Uiso 1 1 calc R . .
H58B H 0.9095 0.6024 0.5080 0.042 Uiso 1 1 calc R . .
H58C H 0.8300 0.6711 0.4941 0.042 Uiso 1 1 calc R . .
C59 C 0.8248(3) 0.4292(4) 0.45804(19) 0.0306(12) Uani 1 1 d . . .
H59A H 0.7765 0.3767 0.4552 0.046 Uiso 1 1 calc R . .
H59B H 0.8785 0.4213 0.4809 0.046 Uiso 1 1 calc R . .
H59C H 0.8469 0.4268 0.4251 0.046 Uiso 1 1 calc R . .
C510 C 0.7461(3) 0.5308(4) 0.52998(17) 0.0286(12) Uani 1 1 d . . .
H51A H 0.7181 0.5934 0.5425 0.043 Uiso 1 1 calc R . .
H51B H 0.7992 0.5236 0.5533 0.043 Uiso 1 1 calc R . .
H51C H 0.6979 0.4781 0.5270 0.043 Uiso 1 1 calc R . .
N6 N 0.5562(3) 0.7357(3) 0.51728(13) 0.0213(8) Uani 1 1 d . . .
C61 C 0.6476(3) 0.7854(3) 0.52104(17) 0.0245(11) Uani 1 1 d . . .
C62 C 0.6711(4) 0.8277(3) 0.48263(18) 0.0294(12) Uani 1 1 d . . .
H62 H 0.6259 0.8251 0.4552 0.035 Uiso 1 1 calc R . .
C63 C 0.7591(4) 0.8731(4) 0.48417(19) 0.0327(12) Uani 1 1 d . . .
C631 C 0.7832(5) 0.9189(5) 0.4423(2) 0.0560(18) Uani 1 1 d . . .
H63A H 0.8231 0.9784 0.4562 0.084 Uiso 1 1 calc R . .
H63B H 0.7246 0.9346 0.4257 0.084 Uiso 1 1 calc R . .
H63C H 0.8176 0.8732 0.4181 0.084 Uiso 1 1 calc R . .
C64 C 0.8247(4) 0.8784(4) 0.52485(19) 0.0330(12) Uani 1 1 d . . .
H64 H 0.8853 0.9101 0.5260 0.040 Uiso 1 1 calc R . .
C65 C 0.8022(4) 0.8376(4) 0.56402(18) 0.0295(12) Uani 1 1 d . . .
C651 C 0.8733(4) 0.8444(4) 0.60825(19) 0.0430(15) Uani 1 1 d . . .
H65A H 0.8542 0.8929 0.6371 0.064 Uiso 1 1 calc R . .
H65B H 0.9362 0.8635 0.6001 0.064 Uiso 1 1 calc R . .
H65C H 0.8755 0.7810 0.6162 0.064 Uiso 1 1 calc R . .
C66 C 0.7139(3) 0.7907(3) 0.56120(16) 0.0227(10) Uani 1 1 d . . .
H66 H 0.6984 0.7615 0.5872 0.027 Uiso 1 1 calc R . .
C67 C 0.4800(3) 0.7913(3) 0.54461(16) 0.0231(10) Uani 1 1 d . . .
C68 C 0.5046(3) 0.8174(3) 0.60100(16) 0.0257(11) Uani 1 1 d . . .
H68A H 0.5179 0.7582 0.6118 0.039 Uiso 1 1 calc R . .
H68B H 0.4510 0.8484 0.6180 0.039 Uiso 1 1 calc R . .
H68C H 0.5608 0.8623 0.6094 0.039 Uiso 1 1 calc R . .
C69 C 0.3900(3) 0.7258(3) 0.53296(18) 0.0292(11) Uani 1 1 d . . .
H69A H 0.3748 0.7057 0.4967 0.044 Uiso 1 1 calc R . .
H69B H 0.3374 0.7611 0.5488 0.044 Uiso 1 1 calc R . .
H69C H 0.3997 0.6682 0.5458 0.044 Uiso 1 1 calc R . .
C610 C 0.4640(4) 0.8843(3) 0.52739(19) 0.0319(12) Uani 1 1 d . . .
H61A H 0.5225 0.9259 0.5348 0.048 Uiso 1 1 calc R . .
H61B H 0.4128 0.9190 0.5450 0.048 Uiso 1 1 calc R . .
H61C H 0.4464 0.8676 0.4913 0.048 Uiso 1 1 calc R . .
N7 N 0.4678(3) 0.6038(3) 0.39649(13) 0.0244(9) Uani 1 1 d . . .
C71 C 0.4620(4) 0.7006(4) 0.38615(18) 0.0356(13) Uani 1 1 d . . .
C72 C 0.5330(4) 0.7363(4) 0.3626(2) 0.0432(15) Uani 1 1 d . . .
H72 H 0.5853 0.6974 0.3534 0.052 Uiso 1 1 calc R . .
C73 C 0.5311(5) 0.8273(5) 0.3517(2) 0.0505(17) Uani 1 1 d . . .
C731 C 0.6068(5) 0.8628(5) 0.3239(3) 0.075(2) Uani 1 1 d . . .
H73A H 0.6065 0.9337 0.3303 0.112 Uiso 1 1 calc R . .
H73B H 0.5941 0.8337 0.2880 0.112 Uiso 1 1 calc R . .
H73C H 0.6689 0.8442 0.3354 0.112 Uiso 1 1 calc R . .
C74 C 0.4570(5) 0.8809(5) 0.3672(2) 0.0544(18) Uani 1 1 d . . .
H74 H 0.4565 0.9443 0.3619 0.065 Uiso 1 1 calc R . .
C75 C 0.3808(5) 0.8510(4) 0.3904(2) 0.0416(15) Uani 1 1 d . . .
C751 C 0.3000(6) 0.9090(6) 0.4060(3) 0.081(3) Uani 1 1 d . . .
H75A H 0.3199 0.9610 0.4358 0.122 Uiso 1 1 calc R . .
H75B H 0.2495 0.8675 0.4137 0.122 Uiso 1 1 calc R . .
H75C H 0.2764 0.9376 0.3790 0.122 Uiso 1 1 calc R . .
C76 C 0.3857(5) 0.7558(5) 0.39979(19) 0.0499(17) Uani 1 1 d . . .
H76 H 0.3361 0.7312 0.4154 0.060 Uiso 1 1 calc R . .
C77 C 0.4252(3) 0.5200(3) 0.35573(16) 0.0236(11) Uani 1 1 d . . .
C78 C 0.4678(4) 0.5188(4) 0.30654(16) 0.0275(11) Uani 1 1 d . . .
H78A H 0.4525 0.5781 0.2963 0.041 Uiso 1 1 calc R . .
H78B H 0.4414 0.4620 0.2808 0.041 Uiso 1 1 calc R . .
H78C H 0.5369 0.5154 0.3109 0.041 Uiso 1 1 calc R . .
C79 C 0.4484(4) 0.4291(3) 0.37248(18) 0.0319(12) Uani 1 1 d . . .
H79A H 0.5175 0.4262 0.3777 0.048 Uiso 1 1 calc R . .
H79B H 0.4231 0.3717 0.3468 0.048 Uiso 1 1 calc R . .
H79C H 0.4198 0.4304 0.4038 0.048 Uiso 1 1 calc R . .
C710 C 0.3176(4) 0.5268(5) 0.34892(18) 0.0413(15) Uani 1 1 d . . .
H71A H 0.2905 0.5315 0.3809 0.062 Uiso 1 1 calc R . .
H71B H 0.2902 0.4688 0.3244 0.062 Uiso 1 1 calc R . .
H71C H 0.3033 0.5846 0.3370 0.062 Uiso 1 1 calc R . .
N8 N 0.5000 0.5000 0.5000 0.0204(12) Uani 1 2 d S . .
B1 B 0.9888(4) 1.1603(4) 0.21129(18) 0.0223(12) Uani 1 1 d . . .
C011 C 1.1005(3) 1.1464(3) 0.20120(16) 0.0207(10) Uani 1 1 d . . .
C012 C 1.1677(3) 1.1522(3) 0.24134(16) 0.0209(10) Uani 1 1 d . . .
H012 H 1.1458 1.1576 0.2735 0.025 Uiso 1 1 calc R . .
C013 C 1.2644(3) 1.1505(3) 0.23683(16) 0.0212(10) Uani 1 1 d D . .
C130 C 1.3287(3) 1.1603(4) 0.28301(17) 0.0253(11) Uani 1 1 d . . .
F13C F 1.41986(19) 1.1810(2) 0.27687(10) 0.0353(7) Uani 1 1 d D . .
F13B F 1.30319(19) 1.2308(2) 0.32098(10) 0.0351(7) Uani 1 1 d D . .
F13A F 1.3277(2) 1.0786(2) 0.29927(10) 0.0376(7) Uani 1 1 d D . .
C014 C 1.2999(3) 1.1428(3) 0.19089(17) 0.0249(11) Uani 1 1 d . . .
H014 H 1.3662 1.1414 0.1874 0.030 Uiso 1 1 calc R . .
C015 C 1.2354(3) 1.1373(3) 0.15001(17) 0.0248(11) Uani 1 1 d D . .
C150 C 1.2720(4) 1.1320(5) 0.09981(19) 0.0388(14) Uani 1 1 d . . .
F15C F 1.2349(3) 1.0574(3) 0.06499(11) 0.0612(11) Uani 1 1 d D . .
F15B F 1.2545(4) 1.2085(3) 0.08417(13) 0.0864(16) Uani 1 1 d D . .
F15A F 1.3643(3) 1.1190(4) 0.09965(14) 0.112(2) Uani 1 1 d D . .
C016 C 1.1381(3) 1.1403(3) 0.15506(16) 0.0240(11) Uani 1 1 d . . .
H016 H 1.0961 1.1382 0.1265 0.029 Uiso 1 1 calc R . .
C021 C 0.9790(3) 1.2780(3) 0.22842(16) 0.0224(10) Uani 1 1 d . A .
C022 C 1.0046(3) 1.3319(4) 0.27751(17) 0.0244(11) Uani 1 1 d . . .
H022 H 1.0225 1.2982 0.3021 0.029 Uiso 1 1 calc R . .
C023 C 1.0048(3) 1.4321(4) 0.29133(18) 0.0287(11) Uani 1 1 d D A .
C230 C 1.0319(4) 1.4870(4) 0.3441(2) 0.0349(13) Uani 1 1 d . . .
F23C F 0.961(2) 1.551(3) 0.3623(12) 0.101(15) Uani 0.25(3) 1 d PDU A 1
F23B F 1.1083(16) 1.535(3) 0.3564(10) 0.079(12) Uani 0.25(3) 1 d PDU A 1
F23A F 1.023(4) 1.4272(16) 0.3776(5) 0.075(9) Uani 0.25(3) 1 d PDU A 1
F23D F 0.9611(5) 1.5163(11) 0.3684(3) 0.066(4) Uani 0.75(3) 1 d PDU A 2
F23E F 1.0844(11) 1.4357(5) 0.3692(4) 0.064(4) Uani 0.75(3) 1 d PDU A 2
F23F F 1.0884(9) 1.5656(6) 0.3460(3) 0.055(3) Uani 0.75(3) 1 d PDU A 2
C024 C 0.9808(3) 1.4843(4) 0.25614(18) 0.0305(12) Uani 1 1 d . . .
H024 H 0.9819 1.5533 0.2654 0.037 Uiso 1 1 calc R A .
C025 C 0.9555(3) 1.4336(4) 0.20770(18) 0.0283(11) Uani 1 1 d D A .
C250 C 0.9302(4) 1.4882(4) 0.1695(2) 0.0398(14) Uani 1 1 d . . .
F25A F 0.8675(8) 1.5543(11) 0.1833(5) 0.073(4) Uani 0.62(2) 1 d PDU A 1
F25B F 0.9028(18) 1.4378(6) 0.1256(3) 0.119(8) Uani 0.62(2) 1 d PDU A 1
F25C F 1.0057(6) 1.5452(12) 0.1629(6) 0.086(5) Uani 0.62(2) 1 d PDU A 1
F25D F 0.8447(10) 1.4460(15) 0.1444(8) 0.082(6) Uani 0.38(2) 1 d PDU A 2
F25E F 0.9819(13) 1.4778(19) 0.1355(6) 0.067(7) Uani 0.38(2) 1 d PDU A 2
F25F F 0.911(2) 1.5723(12) 0.1867(8) 0.095(9) Uani 0.38(2) 1 d PDU A 2
C026 C 0.9548(3) 1.3321(4) 0.19389(17) 0.0243(11) Uani 1 1 d . . .
H026 H 0.9375 1.2990 0.1601 0.029 Uiso 1 1 calc R A .
C031 C 0.9118(3) 1.1101(3) 0.16433(16) 0.0209(10) Uani 1 1 d . . .
C032 C 0.8182(3) 1.1390(3) 0.16484(17) 0.0224(10) Uani 1 1 d . . .
H032 H 0.8032 1.1932 0.1904 0.027 Uiso 1 1 calc R . .
C033 C 0.7462(3) 1.0920(3) 0.12969(16) 0.0216(10) Uani 1 1 d D . .
C330 C 0.6479(3) 1.1273(4) 0.13522(19) 0.0283(11) Uani 1 1 d . . .
F33C F 0.6447(2) 1.2220(2) 0.13676(11) 0.0379(7) Uani 1 1 d D . .
F33B F 0.6134(2) 1.1180(2) 0.17763(12) 0.0437(8) Uani 1 1 d D . .
F33A F 0.5857(2) 1.0812(2) 0.09779(12) 0.0521(9) Uani 1 1 d D . .
C034 C 0.7651(3) 1.0139(3) 0.09161(17) 0.0243(11) Uani 1 1 d . . .
H034 H 0.7164 0.9821 0.0671 0.029 Uiso 1 1 calc R . .
C035 C 0.8569(3) 0.9832(3) 0.09009(16) 0.0226(10) Uani 1 1 d D . .
C350 C 0.8806(3) 0.8985(4) 0.04982(19) 0.0303(12) Uani 1 1 d . . .
F35C F 0.9322(2) 0.9254(2) 0.01597(10) 0.0421(8) Uani 1 1 d D . .
F35B F 0.9320(2) 0.8348(2) 0.06743(11) 0.0411(8) Uani 1 1 d D . .
F35A F 0.8034(2) 0.8480(2) 0.02437(11) 0.0427(8) Uani 1 1 d D . .
C036 C 0.9288(3) 1.0296(3) 0.12573(16) 0.0207(10) Uani 1 1 d . . .
H036 H 0.9909 1.0061 0.1238 0.025 Uiso 1 1 calc R . .
C041 C 0.9590(3) 1.1058(3) 0.25434(16) 0.0221(10) Uani 1 1 d . . .
C042 C 0.8865(3) 1.1370(4) 0.28520(17) 0.0251(11) Uani 1 1 d . . .
H042 H 0.8586 1.1964 0.2840 0.030 Uiso 1 1 calc R . .
C043 C 0.8533(3) 1.0856(4) 0.31751(18) 0.0285(11) Uani 1 1 d D . .
C430 C 0.7714(4) 1.1229(4) 0.3471(2) 0.0376(13) Uani 1 1 d . . .
F43C F 0.7786(2) 1.2181(2) 0.36677(12) 0.0520(9) Uani 1 1 d D . .
F43B F 0.7551(3) 1.0787(2) 0.38182(13) 0.0598(10) Uani 1 1 d D . .
F43A F 0.6883(2) 1.1095(3) 0.31687(13) 0.0609(10) Uani 1 1 d D . .
C044 C 0.8941(3) 1.0000(4) 0.32123(18) 0.0296(12) Uani 1 1 d . . .
H044 H 0.8732 0.9651 0.3440 0.036 Uiso 1 1 calc R . .
C045 C 0.9652(3) 0.9671(4) 0.29138(17) 0.0268(11) Uani 1 1 d D . .
C450 C 1.0131(4) 0.8766(5) 0.2947(2) 0.0443(15) Uani 1 1 d . . .
F45A F 1.1046(3) 0.8925(3) 0.30963(17) 0.0791(13) Uani 1 1 d D . .
F45B F 0.9799(3) 0.8353(3) 0.3279(2) 0.113(2) Uani 1 1 d D . .
F45C F 1.0103(4) 0.8114(3) 0.25308(18) 0.116(2) Uani 1 1 d D . .
C046 C 0.9966(3) 1.0185(3) 0.25826(17) 0.0234(10) Uani 1 1 d . . .
H046 H 1.0454 0.9931 0.2377 0.028 Uiso 1 1 calc R . .
O1S O 1.0636(4) 0.8872(4) 0.5036(2) 0.0976(18) Uani 1 1 d DU . .
C1S C 1.0467(6) 0.8829(5) 0.4508(3) 0.086(2) Uani 1 1 d DU . .
H1S1 H 1.1020 0.9114 0.4384 0.103 Uiso 1 1 calc R . .
H1S2 H 0.9898 0.9183 0.4445 0.103 Uiso 1 1 calc R . .
C2S C 1.0316(8) 0.7751(5) 0.4257(3) 0.125(4) Uani 1 1 d DU . .
H2S1 H 1.0508 0.7602 0.3911 0.150 Uiso 1 1 calc R . .
H2S2 H 0.9644 0.7527 0.4252 0.150 Uiso 1 1 calc R . .
C3S C 1.0962(6) 0.7295(5) 0.4589(3) 0.084(2) Uani 1 1 d DU . .
H3S1 H 1.0734 0.6622 0.4573 0.101 Uiso 1 1 calc R . .
H3S2 H 1.1622 0.7290 0.4491 0.101 Uiso 1 1 calc R . .
C4S C 1.0900(7) 0.7946(6) 0.5105(3) 0.107(3) Uani 1 1 d DU . .
H4S1 H 1.0417 0.7676 0.5283 0.128 Uiso 1 1 calc R . .
H4S2 H 1.1520 0.8010 0.5303 0.128 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'
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'
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
_geom_angle_publ_flag
N4 U1 N2 105.38(9) . . ?
N4 U1 N1 104.38(9) . . ?
N2 U1 N1 116.52(13) . . ?
N4 U1 N3 111.47(10) . . ?
N2 U1 N3 110.22(13) . . ?
N1 U1 N3 108.70(13) . . ?
N4 U1 C21 121.81(9) . . ?
N2 U1 C21 26.28(12) . . ?
N1 U1 C21 91.30(13) . . ?
N3 U1 C21 115.53(13) . . ?
N4 U1 U1 0.0 . 2_665 ?
N2 U1 U1 105.38(9) . 2_665 ?
N1 U1 U1 104.38(9) . 2_665 ?
N3 U1 U1 111.47(10) . 2_665 ?
C21 U1 U1 121.81(9) . 2_665 ?
C11 N1 C17 115.8(3) . . ?
C11 N1 U1 117.5(3) . . ?
C17 N1 U1 126.2(3) . . ?
C12 C11 C16 119.2(4) . . ?
C12 C11 N1 121.4(4) . . ?
C16 C11 N1 119.4(4) . . ?
C11 C12 C13 121.7(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 118.0(5) . . ?
C14 C13 C131 120.3(5) . . ?
C12 C13 C131 121.7(5) . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C13 C14 C15 122.7(5) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 117.8(5) . . ?
C16 C15 C151 120.2(5) . . ?
C14 C15 C151 122.0(5) . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C11 C16 C15 120.6(5) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
N1 C17 C19 111.5(4) . . ?
N1 C17 C110 105.8(3) . . ?
C19 C17 C110 109.7(4) . . ?
N1 C17 C18 110.4(3) . . ?
C19 C17 C18 109.3(4) . . ?
C110 C17 C18 110.2(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C110 H11A 109.5 . . ?
C17 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C17 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C21 N2 C27 116.8(3) . . ?
C21 N2 U1 111.2(3) . . ?
C27 N2 U1 131.3(3) . . ?
C22 C21 C26 118.7(4) . . ?
C22 C21 N2 119.1(4) . . ?
C26 C21 N2 122.1(4) . . ?
C22 C21 U1 97.4(3) . . ?
C26 C21 U1 125.4(3) . . ?
N2 C21 U1 42.47(19) . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 118.4(4) . . ?
C24 C23 C231 121.3(5) . . ?
C22 C23 C231 120.3(4) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C25 C24 C23 121.9(5) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 118.6(4) . . ?
C24 C25 C251 121.9(4) . . ?
C26 C25 C251 119.5(4) . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C25 C26 C21 121.3(4) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
N2 C27 C28 104.9(4) . . ?
N2 C27 C29 113.2(4) . . ?
C28 C27 C29 108.8(4) . . ?
N2 C27 C210 110.3(4) . . ?
C28 C27 C210 110.3(4) . . ?
C29 C27 C210 109.3(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C210 H21A 109.5 . . ?
C27 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C27 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C31 N3 C37 114.6(3) . . ?
C31 N3 U1 116.0(3) . . ?
C37 N3 U1 128.9(3) . . ?
C32 C31 C36 119.0(4) . . ?
C32 C31 N3 120.7(4) . . ?
C36 C31 N3 120.4(4) . . ?
C33 C32 C31 120.9(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 118.8(5) . . ?
C34 C33 C331 121.2(4) . . ?
C32 C33 C331 120.0(5) . . ?
C33 C331 H33A 109.5 . . ?
C33 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
C33 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C33 C34 C35 121.8(4) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C36 118.7(4) . . ?
C34 C35 C351 120.4(5) . . ?
C36 C35 C351 120.8(5) . . ?
C35 C351 H35A 109.5 . . ?
C35 C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
C35 C351 H35C 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 109.5 . . ?
C35 C36 C31 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
N3 C37 C310 111.3(4) . . ?
N3 C37 C38 111.0(4) . . ?
C310 C37 C38 109.8(4) . . ?
N3 C37 C39 106.4(3) . . ?
C310 C37 C39 109.0(4) . . ?
C38 C37 C39 109.2(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C310 H31A 109.5 . . ?
C37 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C37 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
U1 N4 U1 179.999(1) . 2_665 ?
N8 U2 N6 103.75(10) . . ?
N8 U2 N5 104.84(9) . . ?
N6 U2 N5 115.76(14) . . ?
N8 U2 N7 112.85(10) . . ?
N6 U2 N7 107.27(14) . . ?
N5 U2 N7 112.19(14) . . ?
N8 U2 C61 120.52(9) . . ?
N6 U2 C61 27.12(13) . . ?
N5 U2 C61 89.75(13) . . ?
N7 U2 C61 113.65(14) . . ?
N8 U2 C51 120.00(9) . . ?
N6 U2 C51 124.41(14) . . ?
N5 U2 C51 25.68(12) . . ?
N7 U2 C51 86.69(13) . . ?
C61 U2 C51 97.64(13) . . ?
C51 N5 C57 114.3(4) . . ?
C51 N5 U2 113.1(3) . . ?
C57 N5 U2 132.1(3) . . ?
C56 C51 C52 118.4(5) . . ?
C56 C51 N5 121.4(4) . . ?
C52 C51 N5 120.1(4) . . ?
C56 C51 U2 108.2(3) . . ?
C52 C51 U2 116.2(3) . . ?
N5 C51 U2 41.2(2) . . ?
C53 C52 C51 120.6(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 119.4(5) . . ?
C54 C53 C531 119.5(5) . . ?
C52 C53 C531 121.1(6) . . ?
C53 C531 H53A 109.5 . . ?
C53 C531 H53B 109.5 . . ?
H53A C531 H53B 109.5 . . ?
C53 C531 H53C 109.5 . . ?
H53A C531 H53C 109.5 . . ?
H53B C531 H53C 109.5 . . ?
C53 C54 C55 121.4(5) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C54 C55 C56 118.7(5) . . ?
C54 C55 C551 119.9(5) . . ?
C56 C55 C551 121.3(6) . . ?
C55 C551 H55A 109.5 . . ?
C55 C551 H55B 109.5 . . ?
H55A C551 H55B 109.5 . . ?
C55 C551 H55C 109.5 . . ?
H55A C551 H55C 109.5 . . ?
H55B C551 H55C 109.5 . . ?
C51 C56 C55 121.4(5) . . ?
C51 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
N5 C57 C59 112.4(4) . . ?
N5 C57 C58 110.1(4) . . ?
C59 C57 C58 109.3(4) . . ?
N5 C57 C510 105.6(4) . . ?
C59 C57 C510 110.1(4) . . ?
C58 C57 C510 109.2(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C510 H51A 109.5 . . ?
C57 C510 H51B 109.5 . . ?
H51A C510 H51B 109.5 . . ?
C57 C510 H51C 109.5 . . ?
H51A C510 H51C 109.5 . . ?
H51B C510 H51C 109.5 . . ?
C61 N6 C67 117.0(4) . . ?
C61 N6 U2 109.2(3) . . ?
C67 N6 U2 133.4(3) . . ?
C66 C61 C62 119.2(5) . . ?
C66 C61 N6 121.8(4) . . ?
C62 C61 N6 119.0(4) . . ?
C66 C61 U2 120.7(3) . . ?
C62 C61 U2 101.6(3) . . ?
N6 C61 U2 43.7(2) . . ?
C63 C62 C61 120.6(5) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C64 119.6(5) . . ?
C62 C63 C631 119.9(5) . . ?
C64 C63 C631 120.5(5) . . ?
C63 C631 H63A 109.5 . . ?
C63 C631 H63B 109.5 . . ?
H63A C631 H63B 109.5 . . ?
C63 C631 H63C 109.5 . . ?
H63A C631 H63C 109.5 . . ?
H63B C631 H63C 109.5 . . ?
C63 C64 C65 120.7(5) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C66 C65 C64 118.7(5) . . ?
C66 C65 C651 120.8(4) . . ?
C64 C65 C651 120.5(5) . . ?
C65 C651 H65A 109.5 . . ?
C65 C651 H65B 109.5 . . ?
H65A C651 H65B 109.5 . . ?
C65 C651 H65C 109.5 . . ?
H65A C651 H65C 109.5 . . ?
H65B C651 H65C 109.5 . . ?
C65 C66 C61 121.2(4) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
N6 C67 C69 107.1(4) . . ?
N6 C67 C68 111.4(4) . . ?
C69 C67 C68 108.3(4) . . ?
N6 C67 C610 110.5(4) . . ?
C69 C67 C610 110.0(4) . . ?
C68 C67 C610 109.4(4) . . ?
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 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C610 H61A 109.5 . . ?
C67 C610 H61B 109.5 . . ?
H61A C610 H61B 109.5 . . ?
C67 C610 H61C 109.5 . . ?
H61A C610 H61C 109.5 . . ?
H61B C610 H61C 109.5 . . ?
C71 N7 C77 115.8(3) . . ?
C71 N7 U2 116.8(3) . . ?
C77 N7 U2 126.6(3) . . ?
C76 C71 C72 119.5(6) . . ?
C76 C71 N7 120.1(5) . . ?
C72 C71 N7 120.4(5) . . ?
C71 C72 C73 122.9(6) . . ?
C71 C72 H72 118.5 . . ?
C73 C72 H72 118.5 . . ?
C74 C73 C72 116.0(6) . . ?
C74 C73 C731 122.0(6) . . ?
C72 C73 C731 122.1(7) . . ?
C73 C731 H73A 109.5 . . ?
C73 C731 H73B 109.5 . . ?
H73A C731 H73B 109.5 . . ?
C73 C731 H73C 109.5 . . ?
H73A C731 H73C 109.5 . . ?
H73B C731 H73C 109.5 . . ?
C73 C74 C75 125.6(6) . . ?
C73 C74 H74 117.2 . . ?
C75 C74 H74 117.2 . . ?
C74 C75 C76 115.8(6) . . ?
C74 C75 C751 125.0(6) . . ?
C76 C75 C751 119.1(6) . . ?
C75 C751 H75A 109.5 . . ?
C75 C751 H75B 109.5 . . ?
H75A C751 H75B 109.5 . . ?
C75 C751 H75C 109.5 . . ?
H75A C751 H75C 109.5 . . ?
H75B C751 H75C 109.5 . . ?
C71 C76 C75 120.1(6) . . ?
C71 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
N7 C77 C79 106.1(3) . . ?
N7 C77 C78 110.6(4) . . ?
C79 C77 C78 110.4(4) . . ?
N7 C77 C710 110.4(4) . . ?
C79 C77 C710 110.0(4) . . ?
C78 C77 C710 109.3(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C710 H71A 109.5 . . ?
C77 C710 H71B 109.5 . . ?
H71A C710 H71B 109.5 . . ?
C77 C710 H71C 109.5 . . ?
H71A C710 H71C 109.5 . . ?
H71B C710 H71C 109.5 . . ?
U2 N8 U2 180.0 2_666 . ?
C011 B1 C021 104.8(4) . . ?
C011 B1 C031 116.0(4) . . ?
C021 B1 C031 111.1(4) . . ?
C011 B1 C041 110.6(4) . . ?
C021 B1 C041 112.5(4) . . ?
C031 B1 C041 102.1(4) . . ?
C012 C011 C016 115.1(4) . . ?
C012 C011 B1 119.7(4) . . ?
C016 C011 B1 124.8(4) . . ?
C013 C012 C011 123.5(4) . . ?
C013 C012 H012 118.2 . . ?
C011 C012 H012 118.2 . . ?
C014 C013 C012 120.4(4) . . ?
C014 C013 C130 121.4(4) . . ?
C012 C013 C130 118.1(4) . . ?
F13B C130 F13C 106.8(4) . . ?
F13B C130 F13A 106.0(4) . . ?
F13C C130 F13A 106.4(4) . . ?
F13B C130 C013 111.9(4) . . ?
F13C C130 C013 113.2(4) . . ?
F13A C130 C013 112.2(4) . . ?
C013 C014 C015 117.9(4) . . ?
C013 C014 H014 121.1 . . ?
C015 C014 H014 121.1 . . ?
C014 C015 C016 121.2(4) . . ?
C014 C015 C150 119.1(4) . . ?
C016 C015 C150 119.6(4) . . ?
F15B C150 F15C 106.6(4) . . ?
F15B C150 F15A 108.7(5) . . ?
F15C C150 F15A 103.3(5) . . ?
F15B C150 C015 112.1(5) . . ?
F15C C150 C015 113.0(4) . . ?
F15A C150 C015 112.6(4) . . ?
C015 C016 C011 121.8(4) . . ?
C015 C016 H016 119.1 . . ?
C011 C016 H016 119.1 . . ?
C026 C021 C022 115.8(4) . . ?
C026 C021 B1 121.9(4) . . ?
C022 C021 B1 121.9(4) . . ?
C023 C022 C021 122.4(4) . . ?
C023 C022 H022 118.8 . . ?
C021 C022 H022 118.8 . . ?
C022 C023 C024 120.6(4) . . ?
C022 C023 C230 120.8(5) . . ?
C024 C023 C230 118.5(5) . . ?
F23B C230 F23D 117.8(14) . . ?
F23B C230 F23E 75.2(18) . . ?
F23D C230 F23E 108.9(8) . . ?
F23B C230 F23F 28.3(19) . . ?
F23D C230 F23F 107.0(8) . . ?
F23E C230 F23F 103.5(6) . . ?
F23B C230 F23C 105.9(17) . . ?
F23D C230 F23C 23(2) . . ?
F23E C230 F23C 127.5(15) . . ?
F23F C230 F23C 87.8(18) . . ?
F23B C230 F23A 107.2(14) . . ?
F23D C230 F23A 74.3(17) . . ?
F23E C230 F23A 39.2(15) . . ?
F23F C230 F23A 132.1(13) . . ?
F23C C230 F23A 96.8(15) . . ?
F23B C230 C023 121.8(13) . . ?
F23D C230 C023 113.4(6) . . ?
F23E C230 C023 112.3(5) . . ?
F23F C230 C023 111.1(6) . . ?
F23C C230 C023 110.5(14) . . ?
F23A C230 C023 111.5(10) . . ?
C025 C024 C023 118.4(5) . . ?
C025 C024 H024 120.8 . . ?
C023 C024 H024 120.8 . . ?
C024 C025 C026 120.9(5) . . ?
C024 C025 C250 119.2(5) . . ?
C026 C025 C250 120.0(4) . . ?
F25E C250 F25F 114.0(13) . . ?
F25E C250 F25B 58.6(8) . . ?
F25F C250 F25B 124.8(12) . . ?
F25E C250 F25A 129.5(9) . . ?
F25F C250 F25A 29.1(15) . . ?
F25B C250 F25A 108.0(10) . . ?
F25E C250 F25C 49.6(9) . . ?
F25F C250 F25C 73.6(13) . . ?
F25B C250 F25C 104.7(8) . . ?
F25A C250 F25C 100.8(8) . . ?
F25E C250 F25D 101.7(10) . . ?
F25F C250 F25D 102.6(13) . . ?
F25B C250 F25D 43.7(8) . . ?
F25A C250 F25D 75.2(10) . . ?
F25C C250 F25D 139.6(7) . . ?
F25E C250 C025 115.4(7) . . ?
F25F C250 C025 114.4(11) . . ?
F25B C250 C025 116.8(6) . . ?
F25A C250 C025 113.6(7) . . ?
F25C C250 C025 111.4(6) . . ?
F25D C250 C025 106.6(7) . . ?
C025 C026 C021 121.9(4) . . ?
C025 C026 H026 119.0 . . ?
C021 C026 H026 119.0 . . ?
C032 C031 C036 115.5(4) . . ?
C032 C031 B1 119.5(4) . . ?
C036 C031 B1 124.5(4) . . ?
C033 C032 C031 122.9(4) . . ?
C033 C032 H032 118.5 . . ?
C031 C032 H032 118.5 . . ?
C034 C033 C032 120.5(4) . . ?
C034 C033 C330 121.4(4) . . ?
C032 C033 C330 118.1(4) . . ?
F33A C330 F33B 107.1(4) . . ?
F33A C330 F33C 106.3(4) . . ?
F33B C330 F33C 105.2(4) . . ?
F33A C330 C033 113.0(4) . . ?
F33B C330 C033 112.7(4) . . ?
F33C C330 C033 112.0(4) . . ?
C033 C034 C035 118.1(4) . . ?
C033 C034 H034 120.9 . . ?
C035 C034 H034 120.9 . . ?
C034 C035 C036 121.3(4) . . ?
C034 C035 C350 120.1(4) . . ?
C036 C035 C350 118.6(4) . . ?
F35A C350 F35B 106.1(4) . . ?
F35A C350 F35C 106.5(4) . . ?
F35B C350 F35C 105.9(4) . . ?
F35A C350 C035 112.9(4) . . ?
F35B C350 C035 112.6(4) . . ?
F35C C350 C035 112.2(4) . . ?
C035 C036 C031 121.7(4) . . ?
C035 C036 H036 119.2 . . ?
C031 C036 H036 119.2 . . ?
C046 C041 C042 115.2(4) . . ?
C046 C041 B1 121.9(4) . . ?
C042 C041 B1 122.5(4) . . ?
C043 C042 C041 123.1(5) . . ?
C043 C042 H042 118.5 . . ?
C041 C042 H042 118.5 . . ?
C042 C043 C044 120.0(5) . . ?
C042 C043 C430 118.8(5) . . ?
C044 C043 C430 121.2(4) . . ?
F43B C430 F43C 109.3(4) . . ?
F43B C430 F43A 104.8(4) . . ?
F43C C430 F43A 103.6(5) . . ?
F43B C430 C043 114.0(5) . . ?
F43C C430 C043 113.4(4) . . ?
F43A C430 C043 110.9(4) . . ?
C045 C044 C043 118.4(5) . . ?
C045 C044 H044 120.8 . . ?
C043 C044 H044 120.8 . . ?
C044 C045 C046 121.0(5) . . ?
C044 C045 C450 120.6(5) . . ?
C046 C045 C450 118.4(5) . . ?
F45C C450 F45B 107.4(6) . . ?
F45C C450 F45A 104.7(5) . . ?
F45B C450 F45A 103.1(5) . . ?
F45C C450 C045 114.2(5) . . ?
F45B C450 C045 113.5(5) . . ?
F45A C450 C045 112.9(5) . . ?
C041 C046 C045 122.2(4) . . ?
C041 C046 H046 118.9 . . ?
C045 C046 H046 118.9 . . ?
C4S O1S C1S 110.4(6) . . ?
O1S C1S C2S 104.6(6) . . ?
O1S C1S H1S1 110.8 . . ?
C2S C1S H1S1 110.8 . . ?
O1S C1S H1S2 110.8 . . ?
C2S C1S H1S2 110.8 . . ?
H1S1 C1S H1S2 108.9 . . ?
C1S C2S C3S 102.3(6) . . ?
C1S C2S H2S1 111.3 . . ?
C3S C2S H2S1 111.3 . . ?
C1S C2S H2S2 111.3 . . ?
C3S C2S H2S2 111.3 . . ?
H2S1 C2S H2S2 109.2 . . ?
C4S C3S C2S 103.6(6) . . ?
C4S C3S H3S1 111.0 . . ?
C2S C3S H3S1 111.0 . . ?
C4S C3S H3S2 111.0 . . ?
C2S C3S H3S2 111.0 . . ?
H3S1 C3S H3S2 109.0 . . ?
O1S C4S C3S 106.4(7) . . ?
O1S C4S H4S1 110.5 . . ?
C3S C4S H4S1 110.5 . . ?
O1S C4S H4S2 110.5 . . ?
C3S C4S H4S2 110.5 . . ?
H4S1 C4S H4S2 108.6 . . ?
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
U1 N4 2.0470(3) . ?
U1 N2 2.190(4) . ?
U1 N1 2.191(4) . ?
U1 N3 2.193(3) . ?
U1 C21 3.023(4) . ?
U1 U1 4.0940(7) 2_665 ?
N1 C11 1.436(5) . ?
N1 C17 1.508(5) . ?
C11 C12 1.385(6) . ?
C11 C16 1.397(6) . ?
C12 C13 1.392(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(7) . ?
C13 C131 1.504(7) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C14 C15 1.400(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(6) . ?
C15 C151 1.499(7) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C17 C19 1.515(6) . ?
C17 C110 1.528(6) . ?
C17 C18 1.532(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
N2 C21 1.436(5) . ?
N2 C27 1.488(5) . ?
C21 C22 1.395(6) . ?
C21 C26 1.396(6) . ?
C22 C23 1.392(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(6) . ?
C23 C231 1.508(7) . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C24 C25 1.384(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 C251 1.507(6) . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 C28 1.526(6) . ?
C27 C29 1.528(6) . ?
C27 C210 1.536(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
N3 C31 1.444(5) . ?
N3 C37 1.506(6) . ?
C31 C32 1.394(6) . ?
C31 C36 1.394(6) . ?
C32 C33 1.392(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(7) . ?
C33 C331 1.508(7) . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C34 C35 1.386(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(6) . ?
C35 C351 1.508(7) . ?
C351 H35A 0.9800 . ?
C351 H35B 0.9800 . ?
C351 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C37 C310 1.517(6) . ?
C37 C38 1.525(6) . ?
C37 C39 1.530(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
N4 U1 2.0470(3) 2_665 ?
U2 N8 2.0511(3) . ?
U2 N6 2.180(4) . ?
U2 N5 2.190(4) . ?
U2 N7 2.202(4) . ?
U2 C61 2.981(5) . ?
U2 C51 3.055(5) . ?
N5 C51 1.439(6) . ?
N5 C57 1.508(6) . ?
C51 C56 1.383(7) . ?
C51 C52 1.396(7) . ?
C52 C53 1.387(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(8) . ?
C53 C531 1.510(8) . ?
C531 H53A 0.9800 . ?
C531 H53B 0.9800 . ?
C531 H53C 0.9800 . ?
C54 C55 1.379(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(7) . ?
C55 C551 1.495(8) . ?
C551 H55A 0.9800 . ?
C551 H55B 0.9800 . ?
C551 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C57 C59 1.518(7) . ?
C57 C58 1.533(6) . ?
C57 C510 1.545(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C510 H51A 0.9800 . ?
C510 H51B 0.9800 . ?
C510 H51C 0.9800 . ?
N6 C61 1.439(6) . ?
N6 C67 1.494(6) . ?
C61 C66 1.389(6) . ?
C61 C62 1.400(6) . ?
C62 C63 1.376(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.394(7) . ?
C63 C631 1.516(7) . ?
C631 H63A 0.9800 . ?
C631 H63B 0.9800 . ?
C631 H63C 0.9800 . ?
C64 C65 1.401(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.385(6) . ?
C65 C651 1.511(7) . ?
C651 H65A 0.9800 . ?
C651 H65B 0.9800 . ?
C651 H65C 0.9800 . ?
C66 H66 0.9500 . ?
C67 C69 1.521(6) . ?
C67 C68 1.527(6) . ?
C67 C610 1.531(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C610 H61A 0.9800 . ?
C610 H61B 0.9800 . ?
C610 H61C 0.9800 . ?
N7 C71 1.478(6) . ?
N7 C77 1.502(6) . ?
C71 C76 1.374(8) . ?
C71 C72 1.384(8) . ?
C72 C73 1.400(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.348(9) . ?
C73 C731 1.505(9) . ?
C731 H73A 0.9800 . ?
C731 H73B 0.9800 . ?
C731 H73C 0.9800 . ?
C74 C75 1.399(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.444(8) . ?
C75 C751 1.458(9) . ?
C751 H75A 0.9800 . ?
C751 H75B 0.9800 . ?
C751 H75C 0.9800 . ?
C76 H76 0.9500 . ?
C77 C79 1.516(6) . ?
C77 C78 1.526(6) . ?
C77 C710 1.528(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C710 H71A 0.9800 . ?
C710 H71B 0.9800 . ?
C710 H71C 0.9800 . ?
N8 U2 2.0510(3) 2_666 ?
B1 C011 1.634(7) . ?
B1 C021 1.636(7) . ?
B1 C031 1.637(7) . ?
B1 C041 1.646(7) . ?
C011 C012 1.395(6) . ?
C011 C016 1.404(6) . ?
C012 C013 1.383(6) . ?
C012 H012 0.9500 . ?
C013 C014 1.382(6) . ?
C013 C130 1.491(6) . ?
C130 F13B 1.341(5) . ?
C130 F13C 1.344(5) . ?
C130 F13A 1.347(5) . ?
C014 C015 1.388(6) . ?
C014 H014 0.9500 . ?
C015 C016 1.394(6) . ?
C015 C150 1.504(7) . ?
C150 F15B 1.291(7) . ?
C150 F15C 1.312(6) . ?
C150 F15A 1.324(6) . ?
C016 H016 0.9500 . ?
C021 C026 1.400(6) . ?
C021 C022 1.403(6) . ?
C022 C023 1.382(7) . ?
C022 H022 0.9500 . ?
C023 C024 1.395(7) . ?
C023 C230 1.496(7) . ?
C230 F23B 1.24(2) . ?
C230 F23D 1.270(9) . ?
C230 F23E 1.333(8) . ?
C230 F23F 1.342(10) . ?
C230 F23C 1.41(3) . ?
C230 F23A 1.413(18) . ?
C024 C025 1.375(7) . ?
C024 H024 0.9500 . ?
C025 C026 1.399(7) . ?
C025 C250 1.491(7) . ?
C250 F25E 1.215(11) . ?
C250 F25F 1.223(16) . ?
C250 F25B 1.276(9) . ?
C250 F25A 1.319(12) . ?
C250 F25C 1.369(10) . ?
C250 F25D 1.390(15) . ?
C026 H026 0.9500 . ?
C031 C032 1.398(6) . ?
C031 C036 1.402(6) . ?
C032 C033 1.388(6) . ?
C032 H032 0.9500 . ?
C033 C034 1.379(6) . ?
C033 C330 1.498(6) . ?
C330 F33A 1.334(5) . ?
C330 F33B 1.338(6) . ?
C330 F33C 1.340(5) . ?
C034 C035 1.383(6) . ?
C034 H034 0.9500 . ?
C035 C036 1.393(6) . ?
C035 C350 1.492(7) . ?
C350 F35A 1.340(5) . ?
C350 F35B 1.340(6) . ?
C350 F35C 1.347(6) . ?
C036 H036 0.9500 . ?
C041 C046 1.392(6) . ?
C041 C042 1.394(6) . ?
C042 C043 1.385(6) . ?
C042 H042 0.9500 . ?
C043 C044 1.387(7) . ?
C043 C430 1.500(7) . ?
C430 F43B 1.303(6) . ?
C430 F43C 1.327(6) . ?
C430 F43A 1.374(6) . ?
C044 C045 1.367(7) . ?
C044 H044 0.9500 . ?
C045 C046 1.394(6) . ?
C045 C450 1.493(7) . ?
C450 F45C 1.288(7) . ?
C450 F45B 1.311(6) . ?
C450 F45A 1.324(7) . ?
C046 H046 0.9500 . ?
O1S C4S 1.434(8) . ?
O1S C1S 1.452(8) . ?
C1S C2S 1.521(9) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.523(11) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.510(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
